Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

loop_
_publ_author_name
'Kojima, Masaaki'
'Akashi, H.'
'Hirotsu, Masakazu'
'Kambe, Takashi'
'Kashino, Setsuo'
'Nakajima, Kiyohiko'
'Saimiya, Hiromi'
'Tokii, Tadashi'

_publ_contact_author_name           'Prof Masaaki Kojima'
_publ_contact_author_address
;
Department of Chemistry, Faculty of Science, 
Okayama University,
Tsushima,
Okayama 700-8530, 
Japan
;

_publ_requested_journal               'J. Chem. Soc. Dalton Trans'


_publ_requested_coeditor_name ?          ?
_publ_contact_author_phone ?             '+81-86-251-7842'
_publ_contact_author_fax ?               '+81-86-251-7842'
_publ_contact_author_email ?            'kojima@cc.okayama-u.ac.jp'
#==============================================================================
# TITLE AND AUTHOR LIST
_publ_section_title
;
Antiferromagnetism induced by successive protonation of terminal phenol groups
of a bis(µ-phenoxide)-bridged dicopper(II,II) complex
;
#==============================================================================
_publ_section_references
;
Molecular Structure Corporation. (1997-1999). teXsan for Windows.
Single Crystal Structure Analysis Software. Version 1.06.
MSC, 9009 New Trails Drive, The Woodlands, TX 77381, USA.
North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968).
Acta Cryst. A24, 351-359.
Altomare, A., Cascarano, M.,
Giacovazzo, C., Guagliardi, A. (1994).
J. Appl. Cryst., 26, 343.
;
#==============================================================================
data_compound1   #[Cu(HL1)2 2](NO3) .H2O______

_database_code_CSD	179771

#==============================================================================
_computing_data_collection 'MSC/AFC Diffractometer Control'
_computing_cell_refinement 'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_computing_structure_refinement  'teXsan for Windows version 1.06 '
_computing_publication_material  'teXsan for Windows version 1.06 '
#------------------------------------------------------------------------------
_cell_length_a                         22.438(10)
_cell_length_b                         19.620(10)
_cell_length_c                         17.301(10)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           7618(6)
_cell_formula_units_Z                  8
_cell_measurement_temperature 298.2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10.6
_cell_measurement_theta_max 11.0
#------------------------------------------------------------------------------
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M 'Pbca'
_symmetry_Int_Tables_number 61
_symmetry_space_group_name_Hall '-P2ac2ab'
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2+x,1/2-y,-z'
'-x,1/2+y,1/2-z'
'1/2-x,-y,1/2+z'
'-x,-y, -z'
'1/2-x,1/2+y,+z'
'+x,1/2-y,1/2+z'
'1/2+x, +y,1/2-z'
#------------------------------------------------------------------------------

_exptl_crystal_description            'prismatic'
_exptl_crystal_colour                 'dark green'
_exptl_crystal_size_max                0.50
_exptl_crystal_size_mid                0.40
_exptl_crystal_size_min                0.40
_exptl_crystal_density_diffrn          1.514
_exptl_crystal_density_meas            'not measured'
_chemical_formula_weight               867.90
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C36 H48 Cu2 N6 O11 '
_chemical_formula_moiety               'C36 H44 Cu2 N6 O11 '
_chemical_formula_structural           ?
_chemical_compound_source              ?
_exptl_crystal_F_000                   3616.00
_exptl_absorpt_coefficient_mu          1.185
_exptl_absorpt_correction_type 'omega scans'
_exptl_absorpt_process_details 'North,Phillips & Matthews, 1968'
_exptl_absorpt_correction_T_max 0.624
_exptl_absorpt_correction_T_min 0.493
_exptl_special_details
;
The scan width was (1.26+0.30tan q) ¥ % with an  ¥ w ¥
scan speed of 4 % per minute ¥
(up to 2 scans to achieve I/ s(I) > 10). ¥
Stationary background counts were recorded at each 
end of the scan, and the scan time:background time ratio 
was 2:1.
;
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_special_details
;
?
;
_diffrn_ambient_temperature            298.2
_diffrn_radiation_wavelength           0.7107
_diffrn_radiation_type                 'Mo K a' 
_diffrn_radiation_source              'Rigaku rotating anode'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'scintillation counter'
_diffrn_measurement_device            'Rigaku AFC5R'
_diffrn_measurement_method             'w-2  q' 
_diffrn_standards_number              3
_diffrn_standards_interval_count      97
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1       2     -3
-1       2     -3
1       3     -3
_diffrn_reflns_number                  6983
_reflns_number_total                   6983
_reflns_number_gt                      5305
_reflns_threshold_expression           'I>0.85 s(I)' 
_diffrn_reflns_av_R_equivalents        0.00000
_diffrn_reflns_av_sigmaI/netI          0.105
_diffrn_reflns_limit_h_min             -1
_diffrn_reflns_limit_h_max             27
_diffrn_reflns_limit_k_min             -1
_diffrn_reflns_limit_k_max             23
_diffrn_reflns_limit_l_min             -21
_diffrn_reflns_limit_l_max             1
_diffrn_reflns_theta_min               1.82
_diffrn_reflns_theta_max               25.98
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11           -0.04207
_diffrn_orient_matrix_UB_12            0.01508
_diffrn_orient_matrix_UB_13           -0.00843
_diffrn_orient_matrix_UB_21            0.01321
_diffrn_orient_matrix_UB_22            0.04867
_diffrn_orient_matrix_UB_23            0.00094
_diffrn_orient_matrix_UB_31            0.00644
_diffrn_orient_matrix_UB_32           -0.00141
_diffrn_orient_matrix_UB_33           -0.05717
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C  0   288 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H  0   384 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N  0    48 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O  0    88 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cu 0    16 0.263 1.266
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu(1) 0.11144(4) 0.19818(5) 0.23462(6) 0.0324(3) 1.000   .  Uani d ?
Cu(2) 0.21671(4) 0.29488(5) 0.26065(5) 0.0307(3) 1.000   .  Uani d ?
O(1) 0.1992(2) 0.2024(3) 0.2274(3) 0.0391(15) 1.000   .  Uani d ?
O(2) 0.1074(3) 0.1300(3) 0.3476(3) 0.0440(18) 1.000   .  Uani d ?
O(3) 0.1324(2) 0.2803(3) 0.2898(3) 0.0365(15) 1.000   .  Uani d ?
O(4) 0.2527(3) 0.2603(3) 0.3784(4) 0.056(2) 1.000   .  Uani d ?
O(5) 0.1081(4) 0.1801(4) 0.4931(4) 0.103(3) 1.000   .  Uani d ?
O(6) 0.1507(4) 0.0869(5) 0.5162(6) 0.118(4) 1.000   .  Uani d ?
O(7) 0.1318(4) 0.1571(6) 0.6063(5) 0.134(4) 1.000   .  Uani d ?
O(8) 0.3880(4) 0.0498(6) 0.5464(7) 0.143(5) 1.000   .  Uani d ?
O(9) 0.3187(4) 0.0447(5) 0.4710(6) 0.120(4) 1.000   .  Uani d ?
O(10) 0.3927(5) 0.1054(5) 0.4425(7) 0.148(5) 1.000   .  Uani d ?
O(11) 0.2438(3) 0.1319(4) 0.4108(4) 0.076(3) 1.000   .  Uani d ?
N(1) 0.1078(3) 0.1129(3) 0.1705(4) 0.0317(18) 1.000   .  Uani d ?
N(2) 0.0238(3) 0.2184(3) 0.2015(4) 0.041(2) 1.000   .  Uani d ?
N(3) 0.2190(3) 0.3925(3) 0.2998(4) 0.0363(19) 1.000   .  Uani d ?
N(4) 0.2817(3) 0.3231(3) 0.1836(4) 0.041(2) 1.000   .  Uani d ?
N(5) 0.1304(4) 0.1420(6) 0.5388(6) 0.077(4) 1.000   .  Uani d ?
N(6) 0.3679(5) 0.0680(5) 0.4856(6) 0.077(4) 1.000   .  Uani d ?
C(1) 0.2371(4) 0.1545(4) 0.1987(5) 0.036(2) 1.000   .  Uani d ?
C(2) 0.2936(4) 0.1454(4) 0.2297(5) 0.046(3) 1.000   .  Uani d ?
C(3) 0.3317(4) 0.0973(5) 0.1960(6) 0.049(3) 1.000   .  Uani d ?
C(4) 0.3150(4) 0.0562(5) 0.1356(6) 0.052(3) 1.000   .  Uani d ?
C(5) 0.2584(4) 0.0626(4) 0.1079(5) 0.046(3) 1.000   .  Uani d ?
C(6) 0.2182(4) 0.1121(4) 0.1389(5) 0.039(3) 1.000   .  Uani d ?
C(7) 0.1547(4) 0.1197(4) 0.1086(5) 0.047(3) 1.000   .  Uani d ?
C(8) 0.1169(4) 0.0485(4) 0.2165(4) 0.042(3) 1.000   .  Uani d ?
C(9) 0.0709(3) 0.0365(4) 0.2790(5) 0.037(2) 1.000   .  Uani d ?
C(10) 0.0300(4) -0.0169(4) 0.2724(5) 0.052(3) 1.000   .  Uani d ?
C(11) -0.0102(4) -0.0294(5) 0.3288(6) 0.059(3) 1.000   .  Uani d ?
C(12) -0.0131(4) 0.0099(5) 0.3926(5) 0.048(3) 1.000   .  Uani d ?
C(13) 0.0275(4) 0.0621(4) 0.3998(5) 0.047(3) 1.000   .  Uani d ?
C(14) 0.0688(4) 0.0749(4) 0.3450(5) 0.035(2) 1.000   .  Uani d ?
C(15) 0.0478(4) 0.1126(4) 0.1312(5) 0.040(3) 1.000   .  Uani d ?
C(16) 0.0247(4) 0.1851(5) 0.1234(5) 0.049(3) 1.000   .  Uani d ?
C(17) 0.0111(4) 0.2918(4) 0.1882(5) 0.053(3) 1.000   .  Uani d ?
C(18) -0.0240(3) 0.1878(5) 0.2509(5) 0.053(3) 1.000   .  Uani d ?
C(19) 0.0989(4) 0.3218(5) 0.3334(5) 0.043(3) 1.000   .  Uani d ?
C(20) 0.0531(4) 0.2961(5) 0.3812(4) 0.045(3) 1.000   .  Uani d ?
C(21) 0.0169(4) 0.3397(6) 0.4196(5) 0.063(3) 1.000   .  Uani d ?
C(22) 0.0277(4) 0.4122(5) 0.4181(5) 0.057(3) 1.000   .  Uani d ?
C(23) 0.0749(4) 0.4360(5) 0.3748(5) 0.048(3) 1.000   .  Uani d ?
C(24) 0.1104(4) 0.3935(4) 0.3306(5) 0.038(2) 1.000   .  Uani d ?
C(25) 0.1599(4) 0.4217(4) 0.2842(5) 0.039(3) 1.000   .  Uani d ?
C(26) 0.2350(4) 0.3997(4) 0.3843(5) 0.044(3) 1.000   .  Uani d ?
C(27) 0.2928(4) 0.3689(4) 0.4087(5) 0.037(2) 1.000   .  Uani d ?
C(28) 0.3388(4) 0.4086(5) 0.4339(5) 0.055(3) 1.000   .  Uani d ?
C(29) 0.3905(5) 0.3789(6) 0.4614(6) 0.069(4) 1.000   .  Uani d ?
C(30) 0.3962(4) 0.3109(6) 0.4626(6) 0.060(3) 1.000   .  Uani d ?
C(31) 0.3505(4) 0.2685(5) 0.4361(5) 0.050(3) 1.000   .  Uani d ?
C(32) 0.2983(4) 0.2974(5) 0.4092(5) 0.045(3) 1.000   .  Uani d ?
C(33) 0.2646(4) 0.4300(4) 0.2540(5) 0.043(3) 1.000   .  Uani d ?
C(34) 0.2685(4) 0.3980(4) 0.1746(5) 0.042(3) 1.000   .  Uani d ?
C(35) 0.2752(4) 0.2919(5) 0.1059(5) 0.056(3) 1.000   .  Uani d ?
C(36) 0.3437(4) 0.3138(5) 0.2123(6) 0.056(3) 1.000   .  Uani d ?
H(1) 0.3713 0.0900 0.2152 0.052 1.000   .  Uiso c ?
H(2) 0.3597 0.2185 0.4370 0.072 1.000   .  Uiso c ?
H(3) 0.0796 0.4847 0.3759 0.060 1.000   .  Uiso c ?
H(4) -0.0438 -0.0001 0.4316 0.057 1.000   .  Uiso c ?
H(5) 0.2427 0.0336 0.0652 0.058 1.000   .  Uiso c ?
H(6) 0.4354 0.2921 0.4841 0.074 1.000   .  Uiso c ?
H(7) -0.0388 -0.0684 0.3230 0.062 1.000   .  Uiso c ?
H(8) 0.0441 0.2473 0.3846 0.057 1.000   .  Uiso c ?
H(9) 0.3066 0.1722 0.2741 0.055 1.000   .  Uiso c ?
H(10) 0.0304 -0.0472 0.2258 0.063 1.000   .  Uiso c ?
H(11) 0.3412 0.4586 0.4344 0.074 1.000   .  Uiso c ?
H(12) 0.0013 0.4430 0.4481 0.058 1.000   .  Uiso c ?
H(13) 0.3434 0.0241 0.1107 0.057 1.000   .  Uiso c ?
H(14) 0.0251 0.0892 0.4480 0.059 1.000   .  Uiso c ?
H(15) -0.0163 0.3248 0.4547 0.065 1.000   .  Uiso c ?
H(16) 0.4265 0.4080 0.4808 0.077 1.000   .  Uiso c ?
H(17) 0.2009 0.3778 0.4144 0.052 1.000   .  Uiso c ?
H(18) 0.2304 0.4480 0.3987 0.052 1.000   .  Uiso c ?
H(19) 0.3025 0.4288 0.2796 0.047 1.000   .  Uiso c ?
H(20) 0.2534 0.4782 0.2507 0.047 1.000   .  Uiso c ?
H(21) 0.1485 0.4152 0.2314 0.047 1.000   .  Uiso c ?
H(22) 0.1600 0.4706 0.2935 0.047 1.000   .  Uiso c ?
H(23) 0.1479 0.1642 0.0834 0.046 1.000   .  Uiso c ?
H(24) 0.1450 0.0863 0.0682 0.046 1.000   .  Uiso c ?
H(25) 0.2311 0.4040 0.1474 0.050 1.000   .  Uiso c ?
H(26) 0.2986 0.4207 0.1436 0.050 1.000   .  Uiso c ?
H(27) 0.0188 0.0858 0.1614 0.046 1.000   .  Uiso c ?
H(28) 0.0494 0.0902 0.0811 0.046 1.000   .  Uiso c ?
H(29) 0.0481 0.2095 0.0866 0.060 1.000   .  Uiso c ?
H(30) -0.0166 0.1846 0.1011 0.060 1.000   .  Uiso c ?
H(31) 0.1555 0.0504 0.2376 0.046 1.000   .  Uiso c ?
H(32) 0.1165 0.0109 0.1785 0.046 1.000   .  Uiso c ?
H(33) 0.0083 0.3002 0.1319 0.064 1.000   .  Uiso c ?
H(34) 0.0390 0.3190 0.2094 0.064 1.000   .  Uiso c ?
H(35) -0.0284 0.3015 0.2078 0.064 1.000   .  Uiso c ?
H(36) 0.3727 0.3094 0.1670 0.064 1.000   .  Uiso c ?
H(37) 0.3500 0.2741 0.2416 0.064 1.000   .  Uiso c ?
H(38) 0.3591 0.3524 0.2401 0.064 1.000   .  Uiso c ?
H(39) 0.2824 0.3245 0.0647 0.065 1.000   .  Uiso c ?
H(40) 0.2395 0.2700 0.0983 0.065 1.000   .  Uiso c ?
H(41) 0.3077 0.2568 0.0976 0.065 1.000   .  Uiso c ?
H(42) -0.0544 0.1691 0.2187 0.062 1.000   .  Uiso c ?
H(43) -0.0398 0.2223 0.2823 0.062 1.000   .  Uiso c ?
H(44) -0.0067 0.1528 0.2810 0.062 1.000   .  Uiso c ?
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu(1)  0.0295(5)   0.0339(6)   0.0337(5)   -0.0005(4)  -0.0020(5)  -0.0035(5)
Cu(2)  0.0293(5)   0.0324(5)   0.0304(5)   -0.0016(4)  0.0012(5)   -0.0028(5)
O(1)   0.030(3)    0.039(3)    0.048(3)    -0.003(3)   0.000(3)    -0.014(3)
O(2)   0.051(4)    0.044(4)    0.037(3)    -0.014(3)   -0.007(3)   0.005(3)
O(3)   0.033(3)    0.031(3)    0.046(3)    -0.005(2)   0.010(3)    -0.011(3)
O(4)   0.065(5)    0.055(4)    0.048(4)    -0.006(3)   -0.017(3)   0.005(3)
O(5)   0.166(9)    0.069(5)    0.074(5)    0.022(5)    -0.055(6)   0.001(4)
O(6)   0.104(8)    0.098(7)    0.153(10)   0.016(6)    -0.019(7)   0.025(7)
O(7)   0.089(7)    0.273(13)   0.041(5)    0.047(8)    0.005(5)    0.016(7)
O(8)   0.083(7)    0.182(11)   0.164(11)   -0.017(7)   0.005(8)    0.014(9)
O(9)   0.080(6)    0.105(7)    0.174(10)   -0.024(6)   -0.045(7)   0.014(7)
O(10)  0.169(10)   0.080(7)    0.195(12)   -0.021(6)   0.071(9)    0.059(7)
O(11)  0.067(5)    0.074(5)    0.086(6)    -0.004(4)   -0.004(4)   0.021(4)
N(1)   0.026(4)    0.038(4)    0.031(4)    -0.007(3)   -0.002(3)   -0.006(3)
N(2)   0.038(4)    0.047(4)    0.037(4)    -0.001(3)   -0.008(3)   0.001(3)
N(3)   0.037(4)    0.038(4)    0.034(4)    0.004(3)    0.000(3)    0.001(3)
N(4)   0.042(4)    0.043(4)    0.038(4)    0.002(3)    0.012(4)    -0.002(3)
N(5)   0.069(7)    0.115(9)    0.046(6)    -0.021(7)   -0.026(5)   0.030(7)
N(6)   0.095(9)    0.061(7)    0.074(8)    0.044(6)    -0.036(7)   -0.020(6)
C(1)   0.042(5)    0.025(4)    0.040(5)    -0.007(4)   0.006(4)    0.001(4)
C(2)   0.040(5)    0.048(5)    0.050(5)    -0.004(4)   -0.008(5)   0.001(5)
C(3)   0.034(5)    0.045(6)    0.067(7)    0.007(4)    0.001(5)    0.003(5)
C(4)   0.032(5)    0.051(6)    0.072(7)    0.001(5)    0.023(5)    0.005(5)
C(5)   0.057(6)    0.035(5)    0.045(5)    -0.002(4)   0.024(5)    -0.005(4)
C(6)   0.040(5)    0.049(5)    0.029(5)    -0.004(4)   0.001(4)    0.005(4)
C(7)   0.058(6)    0.043(5)    0.040(5)    -0.011(5)   0.004(5)    -0.003(4)
C(8)   0.056(6)    0.037(5)    0.034(5)    0.021(4)    -0.014(5)   -0.003(4)
C(9)   0.031(4)    0.035(5)    0.045(6)    0.007(4)    -0.003(4)   0.021(4)
C(10)  0.064(6)    0.037(5)    0.056(6)    0.003(5)    -0.012(6)   -0.001(5)
C(11)  0.053(6)    0.060(6)    0.063(7)    -0.029(5)   0.005(6)    0.021(6)
C(12)  0.047(6)    0.051(6)    0.047(6)    -0.005(5)   0.011(5)    0.012(5)
C(13)  0.062(6)    0.050(6)    0.029(5)    0.005(5)    0.006(5)    0.008(4)
C(14)  0.035(5)    0.036(5)    0.035(5)    0.003(4)    -0.011(4)   -0.001(4)
C(15)  0.037(5)    0.042(5)    0.041(5)    -0.002(4)   -0.004(4)   -0.012(4)
C(16)  0.041(5)    0.061(6)    0.046(5)    -0.001(5)   -0.014(4)   -0.002(5)
C(17)  0.063(6)    0.031(5)    0.066(6)    0.018(5)    -0.022(5)   0.002(5)
C(18)  0.023(4)    0.068(6)    0.068(7)    0.003(4)    -0.001(5)   -0.010(5)
C(19)  0.033(5)    0.065(6)    0.030(5)    0.010(4)    -0.004(4)   -0.002(4)
C(20)  0.031(5)    0.074(6)    0.030(4)    -0.001(5)   0.009(4)    -0.006(5)
C(21)  0.053(6)    0.108(9)    0.028(5)    0.003(6)    0.008(5)    0.010(6)
C(22)  0.057(7)    0.074(7)    0.041(6)    0.033(6)    -0.018(5)   -0.013(5)
C(23)  0.039(5)    0.063(6)    0.041(6)    0.008(5)    -0.007(5)   -0.011(5)
C(24)  0.032(5)    0.049(5)    0.032(5)    0.015(4)    -0.008(4)   -0.007(4)
C(25)  0.040(5)    0.039(5)    0.038(5)    0.006(4)    -0.003(4)   0.007(4)
C(26)  0.061(6)    0.039(5)    0.032(5)    0.002(4)    0.003(5)    -0.010(4)
C(27)  0.040(5)    0.045(5)    0.026(4)    0.007(4)    -0.010(4)   -0.011(4)
C(28)  0.049(6)    0.068(7)    0.047(6)    -0.008(5)   -0.007(5)   -0.016(5)
C(29)  0.045(6)    0.112(10)   0.049(6)    -0.006(7)   -0.010(5)   -0.017(7)
C(30)  0.045(6)    0.091(8)    0.045(6)    0.023(6)    0.004(5)    -0.001(6)
C(31)  0.057(6)    0.064(6)    0.030(5)    0.025(5)    0.006(5)    0.004(5)
C(32)  0.041(5)    0.069(6)    0.025(4)    0.007(5)    -0.001(4)   0.006(5)
C(33)  0.045(5)    0.047(5)    0.036(5)    -0.006(4)   0.006(4)    0.003(4)
C(34)  0.033(5)    0.049(5)    0.043(5)    -0.001(4)   0.006(4)    0.010(4)
C(35)  0.069(7)    0.050(6)    0.050(6)    -0.004(5)   0.013(5)    -0.004(5)
C(36)  0.032(5)    0.054(6)    0.082(7)    0.007(4)    0.009(5)    0.007(5)
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
?
;
_refine_ls_structure_factor_coef       F
_refine_ls_matrix_type                 full
_refine_ls_weighting_scheme            sigma
_refine_ls_weighting_details           'w = 1/[ s^2^(Fo) + 0.00181¦Fo¦^2^]' 
_refine_ls_hydrogen_treatment          noref
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
_refine_ls_number_reflns               5305
_refine_ls_number_parameters           496
_refine_ls_number_restraints           0
_refine_ls_number_constraints          0
_refine_ls_R_factor_all                0.1060
_refine_ls_R_factor_gt                 0.1060
_refine_ls_wR_factor_all               0.1080
_refine_ls_wR_factor_ref               0.1080
_refine_ls_goodness_of_fit_all         1.469
_refine_ls_goodness_of_fit_ref         1.470
_refine_ls_shift/su_max                0.0000
_refine_ls_shift/su_mean               0.0001
_refine_diff_density_min               -0.72
_refine_diff_density_max               0.69
#==============================================================================
# MOLECULAR GEOMETRY
_geom_special_details
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 CU2 3.0629(18) . . ?
CU1 O1 1.975(6) . . ?
CU1 O2 2.371(7) . . ?
CU1 O3 1.931(6) . . ?
CU1 N1 2.009(7) . . ?
CU1 N2 2.088(8) . . ?
CU2 O1 1.943(6) . . ?
CU2 O3 1.980(6) . . ?
CU2 O4 2.294(7) . . ?
CU2 N3 2.032(8) . . ?
CU2 N4 2.053(8) . . ?
O1 C1 1.361(11) . . ?
O2 C14 1.386(11) . . ?
O3 C19 1.341(11) . . ?
O4 C32 1.364(12) . . ?
O5 N5 1.198(12) . . ?
O6 N5 1.235(15) . . ?
O7 N5 1.205(14) . . ?
O8 N6 1.199(15) . . ?
O9 N6 1.222(14) . . ?
O10 N6 1.185(15) . . ?
N1 C7 1.507(12) . . ?
N1 C8 1.509(12) . . ?
N1 C15 1.507(11) . . ?
N2 C16 1.502(13) . . ?
N2 C17 1.485(12) . . ?
N2 C18 1.495(12) . . ?
N3 C25 1.472(11) . . ?
N3 C26 1.512(12) . . ?
N3 C33 1.488(12) . . ?
N4 C34 1.506(12) . . ?
N4 C35 1.484(13) . . ?
N4 C36 1.489(13) . . ?
C1 C2 1.389(13) . . ?
C1 C6 1.393(13) . . ?
C2 C3 1.401(14) . . ?
C2 H9 0.98 . . no
C3 C4 1.371(15) . . ?
C3 H1 0.96 . . no
C4 C5 1.361(14) . . ?
C4 H13 1.00 . . no
C5 C6 1.430(13) . . ?
C5 H5 1.00 . . no
C6 C7 1.526(13) . . ?
C7 H23 0.99 . . no
C7 H24 0.98 . . no
C8 C9 1.512(14) . . ?
C8 H31 0.94 . . no
C8 H32 0.99 . . no
C9 C10 1.397(14) . . ?
C9 C14 1.370(13) . . ?
C10 C11 1.353(15) . . ?
C10 H10 1.00 . . no
C11 C12 1.347(14) . . ?
C11 H7 1.00 . . no
C12 C13 1.377(14) . . ?
C12 H4 0.98 . . no
C13 C14 1.350(13) . . ?
C13 H14 0.99 . . no
C15 C16 1.521(14) . . ?
C15 H27 0.99 . . no
C15 H28 0.97 . . no
C16 H29 0.95 . . no
C16 H30 1.00 . . no
C17 H33 0.99 . . no
C17 H34 0.90 . . no
C17 H35 0.97 . . no
C18 H42 0.95 . . no
C18 H43 0.94 . . no
C18 H44 0.95 . . no
C19 C20 1.411(13) . . ??
C19 C24 1.431(14) . . ?
C20 C21 1.354(14) . . ?
C20 H8 0.98 . . no
C21 C22 1.443(16) . . ?
C21 H15 1.01 . . no
C22 C23 1.378(15) . . ?
C22 H12 0.99 . . no
C23 C24 1.385(13) . . ?
C23 H3 0.96 . . no
C24 C25 1.478(13) . . ?
C25 H21 0.96 . . no
C25 H22 0.97 . . no
C26 C27 1.492(13) . . ?
C26 H17 1.02 . . no
C26 H18 0.98 . . no
C27 C28 1.365(13) . . ?
C27 C32 1.410(14) . . ?
C28 C29 1.382(15) . . ?
C28 H11 0.98 . . no
C29 C30 1.339(16) . . ?
C29 H16 1.05 . . no
C30 C31 1.398(16) . . ?
C30 H6 1.02 . . no
C31 C32 1.382(14) . . ?
C31 H2 1.00 . . no
C33 C34 1.513(14) . . ?
C33 H19 0.96 . . no
C33 H20 0.98 . . no
C34 H25 0.97 . . no
C34 H26 0.97 . . no
C35 H39 0.97 . . no
C35 H40 0.92 . . no
C35 H41 1.01 . . no
C36 H36 1.02 . . no
C36 H37 0.94 . . no
C36 H38 0.96 . . no
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 CU1  O2 96.5(3) . . . ?
O1 CU1  O3 75.8(3) . . . ?
O1 CU1  N1 92.3(3) . . . ?
O1 CU1  N2 156.1(3) . . . ?
O2 CU1  O3 94.2(3) . . . ?
O2 CU1  N1 89.1(3) . . . ?
O2 CU1  N2 107.3(3) . . . ?
O3 CU1  N1 167.9(3) . . . ?
O3 CU1  N2 101.9(3) . . . ?
N1 CU1  N2 88.2(3) . . . ?
O1 CU2  O3 75.4(2) . . . ?
O1 CU2  O4 93.4(3) . . . ?
O1 CU2  N3 169.6(3) . . . ?
O1 CU2  N4 101.7(3) . . . ?
O3 CU2  O4 93.9(3) . . . ?
O3 CU2  N3 94.3(3) . . . ?
O3 CU2  N4 152.1(3) . . . ?
O4 CU2  N3 88.5(3) . . . ?
O4 CU2  N4 114.0(3) . . . ?
N3 CU2  N4 86.8(3) . . . ?
CU1 O1  CU2 102.8(3) . . . ?
CU1 O1  C1 128.1(6) . . . ?
CU2 O1  C1 128.8(6) . . . ?
CU1 O2  C14 115.9(6) . . . ?
CU1 O3  CU2 103.1(3) . . . ?
CU1 O3  C19 130.5(6) . . . ?
CU2 O3  C19 126.3(6) . . . ?
CU2 O4  C32 117.0(6) . . . ?
CU1 N1  C7 106.9(5) . . . ?
CU1 N1  C8 113.6(5) . . . ?
CU1 N1  C15 106.8(5) . . . ?
CU1 N2  C16 98.7(6) . . . ?
CU1 N2  C17 114.0(6) . . . ?
CU1 N2  C18 116.2(6) . . . ?
CU2 N3  C25 106.5(6) . . . ?
CU2 N3  C26 114.6(6) . . . ?
CU2 N3  C33 107.8(6) . . . ?
CU2 N4  C34 100.9(6) . . . ?
CU2 N4  C35 114.0(7) . . . ?
CU2 N4  C36 114.4(6) . . . ?
O5 N5  O6 119.5(13) . . . ?
O5 N5  O7 119.7(16) . . . ?
O8 N6  O9 114.2(17) . . . ?
O8 N6  O10 124.0(18) . . . ?
O1 C1  C2 121.3(9) . . . ?
C1 C2  C3 118.9(10) . . . ?
C1 C2  H9 120.6 . . . no
C3 C2  H9 120.6 . . . no
C2 C3  C4 123.1(10) . . . ?
C2 C3  H1 121.4 . . . no
C4 C3  H1 115.4 . . . no
C4 C5  C6 121.3(10) . . . ?
C4 C5  H5 122.5 . . . no
C6 C5  H5 116.2 . . . no
C5 C6  C7 121.8(9) . . . ?
C5 C6  H23 129.0 . . . no
C7 C6  H23 25.6 . . . no
N1 C7  C6 113.5(8) . . . ?
N1 C7  H23 106.5 . . . no
N1 C7  H24 107.1 . . . no
C6 C7  H23 112.4 . . . no
C6 C7  H24 112.7 . . . no
N1 C8  C9 114.5(8) . . . ?
N1 C8  H31 107.2 . . . no
N1 C8  H32 105.8 . . . no
C9 C8  H31 111.0 . . . no
C9 C8  H32 110.7 . . . no
C8 C9  C10 120.5(10) . . . ?
C8 C9  C14 122.3(9) . . . ?
C9 C10  C11 121.0(11) . . . ?
C9 C10  H10 120.4 . . . no
C11 C10  H10 118.6 . . . no
C10 C11  C12 121.3(10) . . . ?
C10 C11  H7 119.5 . . . no
C12 C11  H7 119.2 . . . no
C11 C12  C13 117.9(10) . . . ?
C11 C12  H4 118.8 . . . no
C13 C12  H4 123.3 . . . no
C12 C13  C14 121.9(10) . . . ?
C12 C13  H14 116.0 . . . no
C14 C13  H14 122.0 . . . no
O2 C14  C9 115.8(9) . . . ?
O2 C14  C13 123.5(9) . . . ?
C9 C14  C13 120.5(10) . . . ?
N1 C15  C16 110.0(7) . . . ?
N1 C15  H27 110.7 . . . no
N1 C15  H28 111.8 . . . no
C16 C15  H27 108.7 . . . no
C16 C15  H28 110.8 . . . no
N2 C16  C15 109.4(8) . . . ?
N2 C16  H29 112.9 . . . no
N2 C16  H30 109.7 . . . no
C15 C16  H29 109.9 . . . no
C15 C16  H30 110.0 . . . no
H29 C16  H30 104.9 . . . no
N2 C17  H33 109.1 . . . no
N2 C17  H34 112.2 . . . no
N2 C17  H35 108.2 . . . no
H33 C17  H34 110.1 . . . no
H33 C17  H35 104.8 . . . no
H34 C17  H35 112.1 . . . no
N2 C18  H42 109.5 . . . no
N2 C18  H43 108.2 . . . no
N2 C18  H44 108.3 . . . no
H42 C18  H43 110.2 . . . no
H42 C18  H44 109.5 . . . no
H43 C18  H44 111.0 . . . no
O3 C19  C20 121.4(10) . . . ?
O3 C19  C24 118.4(9) . . . ?
C19 C20  C21 119.9(11) . . . ?
C19 C20  H8 122.3 . . . no
C21 C20  H8 117.6 . . . no
C20 C21  C22 120.8(11) . . . ?
C20 C21  H15 123.9 . . . no
C22 C21  H15 115.1 . . . no
C21 C22  C23 118.3(10) . . . ?
C21 C22  H12 119.3 . . . no
C23 C22  H12 122.3 . . . no
C22 C23  C24 122.5(11) . . . ?
C22 C23  H3 114.3 . . . no
C24 C23  H3 123.1 . . . no
C19 C24  C23 118.0(10) . . . ?
C19 C24  C25 121.6(9) . . . ?
C23 C24  C25 120.4(10) . . . ?
N3 C25  H21 111.3 . . . no
N3 C25  H22 110.6 . . . no
C24 C25  H21 105.5 . . . no
C24 C25  H22 106.4 . . . no
N3 C26  C27 116.1(8) . . . ?
N3 C26  H17 106.1 . . . no
N3 C26  H18 108.1 . . . no
C27 C26  H17 109.7 . . . no
C27 C26  H18 114.1 . . . no
H17 C26  H18 101.5 . . . no
C26 C27  C28 121.2(10) . . . ?
C26 C27  C32 118.8(9) . . . ?
C28 C27  C32 120.0(10) . . . ?
C27 C28  C29 120.3(11) . . . ?
C27 C28  H11 127.9 . . . no
C29 C28  H11 111.8 . . . no
C28 C29  C30 120.3(12) . . . ?
C28 C29  H16 121.9 . . . no
C30 C29  H16 117.8 . . . no
C29 C30  C31 121.2(11) . . . ?
C29 C30  H6 116.5 . . . no
C31 C30  H6 122.3 . . . no
C30 C31  C32 119.2(11) . . . ?
C30 C31  H2 115.2 . . . no
C32 C31  H2 125.6 . . . no
O4 C32  C27 117.5(9) . . . ?
O4 C32  C31 123.3(11) . . . ?
C27 C32  C31 119.0(11) . . . ?
N3 C33  C34 108.5(8) . . . ?
N3 C33  H19 110.6 . . . no
N3 C33  H20 109.3 . . . no
C34 C33  H19 111.1 . . . no
C34 C33  H20 111.2 . . . no
N4 C34  C33 108.8(8) . . . ?
N4 C34  H25 109.9 . . . no
N4 C34  H26 111.5 . . . no
C33 C34  H25 110.0 . . . no
C33 C34  H26 110.5 . . . no
H25 C34  H26 106.2 . . . no
N4 C35  H39 112.1 . . . no
N4 C35  H40 114.2 . . . no
N4 C35  H41 109.8 . . . no
H39 C35  H40 110.4 . . . no
H39 C35  H41 102.8 . . . no
H40 C35  H41 106.8 . . . no
N4 C36  H36 110.5 . . . no
N4 C36  H37 114.9 . . . no
N4 C36  H38 113.8 . . . no
H36 C36  H37 104.4 . . . no
H36 C36  H38 102.8 . . . no
H37 C36  H38 109.3 . . . no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
?  ?  ?  ?   ?   ? ? ? ?  ?
#------------------------------------------------------------------------------
#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.
#==============================================================================
#     End of CIF
#=============================================================================


#------------------------------------------------------------------------------
data_compound2	#[Cu2(L)2]

_database_code_CSD	179770

#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum                  'C36 H44 Cu2 N4 O4 '
_chemical_formula_moiety               '[Cu2(L)2]'
_chemical_formula_weight               723.86
_chemical_melting_point                ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting                 triclinic
_symmetry_space_group_name_H-M        'P-1'
_symmetry_Int_Tables_number            2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                         9.608(1)
_cell_length_b                         9.692(2)
_cell_length_c                         9.180(1)
_cell_angle_alpha                      104.337(7)
_cell_angle_beta                       102.475(5)
_cell_angle_gamma                      87.414(6)
_cell_volume                           808.6(2)
_cell_formula_units_Z                  1
_cell_measurement_reflns_used          5376
_cell_measurement_theta_min            3.2
_cell_measurement_theta_max            27.5
_cell_measurement_temperature          298.2
#------------------------------------------------------------------------------
_exptl_crystal_description            'prism'
_exptl_crystal_colour                 'green'
_exptl_crystal_size_max                0.400
_exptl_crystal_size_mid                0.300
_exptl_crystal_size_min                0.200
_exptl_crystal_size_rad                ?
_exptl_crystal_density_diffrn          1.486
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method         'not measured'
_exptl_absorpt_coefficient_mu          1.362
_exptl_absorpt_correction_type         integration
_exptl_absorpt_process_details        '(Higashi, 1999)'
_exptl_absorpt_correction_T_min        0.669
_exptl_absorpt_correction_T_max        0.767
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type                'Mo K a' 
_diffrn_radiarion_monochromator       'graphite'
_diffrn_radiation_wavelength           0.7107
_diffrn_measurement_device_type       'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method              w 
_diffrn_detector_area_resol_mean       ?
_diffrn_reflns_number                  4699
_diffrn_reflns_av_R_equivalents        0.030
_diffrn_reflns_theta_max               27.48
_diffrn_measured_fraction_theta_max    0.9519
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.9519
_diffrn_reflns_limit_h_min             -12
_diffrn_reflns_limit_h_max             12
_diffrn_reflns_limit_k_min             -12
_diffrn_reflns_limit_k_max             12
_diffrn_reflns_limit_l_min             -11
_diffrn_reflns_limit_l_max             11
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details
;
Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero
for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total                   3521
_reflns_number_gt                      3110
_reflns_threshold_expression           'F^2^>2.0 s(F^2^)' 
_refine_ls_structure_factor_coef       F
_refine_ls_R_factor_gt                 0.0582
_refine_ls_wR_factor_ref               0.0849
_refine_ls_hydrogen_treatment          noref
_refine_ls_number_reflns               3110
_refine_ls_number_parameters           208
_refine_ls_goodness_of_fit_ref         2.644
_refine_ls_weighting_scheme            calc
_refine_ls_weighting_details
'w = 1/[ s^2^(Fo) + 0.00063¦Fo¦^2^]' 
_refine_ls_shift/su_max                0.0002
_refine_diff_density_max               0.86
_refine_diff_density_min               -0.58
_refine_ls_extinction_method           none
_refine_ls_extinction_coef             ?
_refine_ls_abs_structure_details       ?
_refine_ls_abs_structure_Flack         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C'  0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
'H' 'H'  0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
'N' 'N'  0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
'O' 'O'  0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
'Cu' 'Cu'  0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
Cu(1)  Cu 0.16881(5)  0.49241(5)  0.05462(5)  0.0333(1)   Uani 1.00 d . . .
O(1)   O  -0.0289(3)  0.3705(3)   0.0163(3)   0.0390(7)   Uani 1.00 d . . .
O(2)   O  0.2460(4)   0.4468(3)   -0.1292(4)  0.0491(9)   Uani 1.00 d . . .
N(1)   N  0.2889(4)   0.3393(4)   0.1442(4)   0.0384(9)   Uani 1.00 d . . .
N(2)   N  0.1968(4)   0.6069(4)   0.2850(4)   0.0438(9)   Uani 1.00 d . . .
C(1)   C  -0.0430(4)  0.2754(4)   0.0950(4)   0.0358(9)   Uani 1.00 d . . .
C(2)   C  -0.1714(5)  0.2507(5)   0.1323(6)   0.046(1)    Uani 1.00 d . . .
C(3)   C  -0.1817(5)  0.1521(5)   0.2154(6)   0.052(1)    Uani 1.00 d . . .
C(4)   C  -0.0639(6)  0.0726(5)   0.2618(6)   0.057(1)    Uani 1.00 d . . .
C(5)   C  0.0619(5)   0.0940(5)   0.2239(6)   0.049(1)    Uani 1.00 d . . .
C(6)   C  0.0766(5)   0.1917(4)   0.1403(5)   0.039(1)    Uani 1.00 d . . .
C(7)   C  0.2119(5)   0.2005(4)   0.0885(5)   0.042(1)    Uani 1.00 d . . .
C(8)   C  0.3125(5)   0.3312(5)   -0.1787(5)  0.045(1)    Uani 1.00 d . . .
C(9)   C  0.2931(5)   0.2673(6)   -0.3395(5)  0.056(1)    Uani 1.00 d . . .
C(10)  C  0.3600(6)   0.1402(6)   -0.3927(6)  0.063(2)    Uani 1.00 d . . .
C(11)  C  0.4497(6)   0.0750(6)   -0.2946(7)  0.063(2)    Uani 1.00 d . . .
C(12)  C  0.4743(5)   0.1351(5)   -0.1370(6)  0.052(1)    Uani 1.00 d . . .
C(13)  C  0.4060(4)   0.2618(5)   -0.0791(5)  0.043(1)    Uani 1.00 d . . .
C(14)  C  0.4283(4)   0.3250(5)   0.0912(5)   0.046(1)    Uani 1.00 d . . .
C(15)  C  0.3195(5)   0.3882(5)   0.3133(5)   0.050(1)    Uani 1.00 d . . .
C(16)  C  0.3271(6)   0.5441(7)   0.3639(7)   0.069(2)    Uani 1.00 d . . .
C(17)  C  0.0719(7)   0.5979(9)   0.3525(7)   0.084(2)    Uani 1.00 d . . .
C(18)  C  0.236(1)    0.7525(7)   0.3032(8)   0.106(3)    Uani 1.00 d . . .
H(1)   H  -0.2535     0.3027      0.0999      0.0553      Uiso 1.00 calc . . .
H(2)   H  -0.2699     0.1385      0.2411      0.0625      Uiso 1.00 calc . . .
H(3)   H  -0.0707     0.0047      0.3189      0.0683      Uiso 1.00 calc . . .
H(4)   H  0.1424      0.0398      0.2560      0.0591      Uiso 1.00 calc . . .
H(5)   H  0.1900      0.1788      -0.0207     0.0504      Uiso 1.00 calc . . .
H(6)   H  0.2745      0.1307      0.1222      0.0504      Uiso 1.00 calc . . .
H(7)   H  0.2337      0.3121      -0.4110     0.0666      Uiso 1.00 calc . . .
H(8)   H  0.3427      0.0979      -0.5001     0.0756      Uiso 1.00 calc . . .
H(9)   H  0.4952      -0.0111     -0.3334     0.0752      Uiso 1.00 calc . . .
H(10)  H  0.5376      0.0904      -0.0682     0.0624      Uiso 1.00 calc . . .
H(11)  H  0.4710      0.4166      0.1149      0.0549      Uiso 1.00 calc . . .
H(12)  H  0.4897      0.2651      0.1437      0.0549      Uiso 1.00 calc . . .
H(13)  H  0.2459      0.3551      0.3509      0.0596      Uiso 1.00 calc . . .
H(14)  H  0.4081      0.3501      0.3539      0.0596      Uiso 1.00 calc . . .
H(15)  H  0.4088      0.5770      0.3395      0.0834      Uiso 1.00 calc . . .
H(16)  H  0.3340      0.5725      0.4720      0.0834      Uiso 1.00 calc . . .
H(17)  H  0.0923      0.6471      0.4581      0.1002      Uiso 1.00 calc . . .
H(18)  H  -0.0081     0.6399      0.2994      0.1002      Uiso 1.00 calc . . .
H(19)  H  0.0512      0.5008      0.3434      0.1002      Uiso 1.00 calc . . .
H(20)  H  0.2632      0.7976      0.4096      0.1275      Uiso 1.00 calc . . .
H(21)  H  0.3132      0.7555      0.2548      0.1275      Uiso 1.00 calc . . .
H(22)  H  0.1566      0.8008      0.2573      0.1275      Uiso 1.00 calc . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu(1)  0.0286(3)   0.0378(3)   0.0350(3)   0.0013(2)   0.0044(2)   0.0140(2)
O(1)   0.030(1)    0.043(1)    0.048(2)    -0.002(1)   0.005(1)    0.022(1)
O(2)   0.054(2)    0.054(2)    0.047(2)    0.014(1)    0.022(2)    0.020(1)
N(1)   0.034(2)    0.048(2)    0.035(2)    0.005(1)    0.005(1)    0.015(1)
N(2)   0.045(2)    0.041(2)    0.040(2)    -0.004(1)   0.004(2)    0.004(1)
C(1)   0.038(2)    0.030(2)    0.039(2)    -0.004(1)   0.006(2)    0.008(1)
C(2)   0.039(2)    0.043(2)    0.060(3)    -0.003(2)   0.011(2)    0.017(2)
C(3)   0.051(3)    0.049(2)    0.060(3)    -0.010(2)   0.015(2)    0.016(2)
C(4)   0.067(3)    0.051(3)    0.060(3)    -0.010(2)   0.009(2)    0.030(2)
C(5)   0.054(3)    0.043(2)    0.055(3)    0.005(2)    0.008(2)    0.022(2)
C(6)   0.041(2)    0.036(2)    0.041(2)    0.002(2)    0.009(2)    0.012(2)
C(7)   0.039(2)    0.045(2)    0.044(2)    0.005(2)    0.009(2)    0.015(2)
C(8)   0.037(2)    0.057(2)    0.046(2)    0.003(2)    0.018(2)    0.015(2)
C(9)   0.048(3)    0.080(3)    0.042(2)    0.005(2)    0.016(2)    0.016(2)
C(10)  0.060(3)    0.080(4)    0.047(3)    -0.007(3)   0.026(2)    0.000(2)
C(11)  0.060(3)    0.057(3)    0.073(4)    0.001(2)    0.036(3)    0.001(2)
C(12)  0.045(2)    0.050(2)    0.070(3)    0.008(2)    0.028(2)    0.018(2)
C(13)  0.031(2)    0.049(2)    0.051(2)    0.002(2)    0.014(2)    0.012(2)
C(14)  0.028(2)    0.062(3)    0.048(2)    0.005(2)    0.005(2)    0.019(2)
C(15)  0.048(3)    0.066(3)    0.035(2)    0.010(2)    0.003(2)    0.017(2)
C(16)  0.059(3)    0.083(4)    0.058(3)    -0.006(3)   0.002(3)    0.011(3)
C(17)  0.063(4)    0.118(5)    0.057(3)    -0.014(3)   0.018(3)    -0.009(3)
C(18)  0.182(9)    0.068(4)    0.069(4)    -0.054(5)   0.034(5)    0.000(3)
#------------------------------------------------------------------------------
_computing_data_collection            'PROCESS-AUTO'
_computing_cell_refinement            'PROCESS-AUTO'
_computing_data_reduction             'teXsan Ver. 1.10'
_computing_structure_solution          SIR92
_computing_structure_refinement       'teXsan Ver. 1.10'
_computing_publication_material       'teXsan Ver. 1.10'
_computing_molecular_graphics          ?
#------------------------------------------------------------------------------
_geom_special_details
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1)     O(1)      2.199(3)   . . yes
Cu(1)     O(1)      1.971(3)   . 2_565 yes
Cu(1)     O(2)      1.932(3)   . . yes
Cu(1)     N(1)      2.062(3)   . . yes
Cu(1)     N(2)      2.096(3)   . . yes
O(1)      C(1)      1.331(5)   . . yes
O(2)      C(8)      1.296(5)   . . yes
N(1)      C(7)      1.485(6)   . . yes
N(1)      C(14)     1.509(5)   . . yes
N(1)      C(15)     1.474(5)   . . yes
N(2)      C(16)     1.490(7)   . . yes
N(2)      C(17)     1.480(7)   . . yes
N(2)      C(18)     1.437(7)   . . yes
C(1)      C(2)      1.396(6)   . . yes
C(1)      C(6)      1.424(5)   . . yes
C(2)      C(3)      1.380(6)   . . yes
C(3)      C(4)      1.390(7)   . . yes
C(4)      C(5)      1.365(7)   . . yes
C(5)      C(6)      1.387(6)   . . yes
C(6)      C(7)      1.490(6)   . . yes
C(8)      C(9)      1.426(7)   . . yes
C(8)      C(13)     1.410(6)   . . yes
C(9)      C(10)     1.392(7)   . . yes
C(10)     C(11)     1.360(8)   . . yes
C(11)     C(12)     1.391(8)   . . yes
C(12)     C(13)     1.406(6)   . . yes
C(13)     C(14)     1.503(6)   . . yes
C(15)     C(16)     1.467(8)   . . yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1)      Cu(1)     O(1)      80.3(1)    . 1_555 2_565 yes
O(1)      Cu(1)     O(2)      110.1(1)   . 1_555 1_555 yes
O(1)      Cu(1)     N(1)      91.6(1)    . 1_555 1_555 yes
O(1)      Cu(1)     N(2)      103.4(1)   . 1_555 1_555 yes
O(1)      Cu(1)     O(2)      94.8(1)    2_565 1_555 1_555 yes
O(1)      Cu(1)     N(1)      170.5(1)   2_565 1_555 1_555 yes
O(1)      Cu(1)     N(2)      92.5(1)    2_565 1_555 1_555 yes
O(2)      Cu(1)     N(1)      92.7(1)    . 1_555 1_555 yes
O(2)      Cu(1)     N(2)      146.4(2)   . 1_555 1_555 yes
N(1)      Cu(1)     N(2)      84.4(1)    . 1_555 1_555 yes
Cu(1)     O(1)      Cu(1)     99.7(1)    . 1_555 2_565 yes
Cu(1)     O(1)      C(1)      123.0(2)   . 1_555 1_555 yes
Cu(1)     O(1)      C(1)      129.3(3)   2_565 1_555 1_555 yes
Cu(1)     O(2)      C(8)      126.1(3)   . 1_555 1_555 yes
Cu(1)     N(1)      C(7)      110.0(2)   . 1_555 1_555 yes
Cu(1)     N(1)      C(14)     108.5(3)   . 1_555 1_555 yes
Cu(1)     N(1)      C(15)     108.2(3)   . 1_555 1_555 yes
C(7)      N(1)      C(14)     109.4(3)   . 1_555 1_555 yes
C(7)      N(1)      C(15)     112.1(4)   . 1_555 1_555 yes
C(14)     N(1)      C(15)     108.6(3)   . 1_555 1_555 yes
Cu(1)     N(2)      C(16)     104.0(3)   . 1_555 1_555 yes
Cu(1)     N(2)      C(17)     113.1(3)   . 1_555 1_555 yes
Cu(1)     N(2)      C(18)     111.2(4)   . 1_555 1_555 yes
C(16)     N(2)      C(17)     112.5(5)   . 1_555 1_555 yes
C(16)     N(2)      C(18)     104.4(5)   . 1_555 1_555 yes
C(17)     N(2)      C(18)     111.1(5)   . 1_555 1_555 yes
O(1)      C(1)      C(2)      123.0(4)   . 1_555 1_555 yes
O(1)      C(1)      C(6)      119.2(4)   . 1_555 1_555 yes
C(2)      C(1)      C(6)      117.8(4)   . 1_555 1_555 yes
C(1)      C(2)      C(3)      121.4(4)   . 1_555 1_555 yes
C(2)      C(3)      C(4)      120.4(4)   . 1_555 1_555 yes
C(3)      C(4)      C(5)      118.8(4)   . 1_555 1_555 yes
C(4)      C(5)      C(6)      122.5(4)   . 1_555 1_555 yes
C(1)      C(6)      C(5)      119.0(4)   . 1_555 1_555 yes
C(1)      C(6)      C(7)      120.6(4)   . 1_555 1_555 yes
C(5)      C(6)      C(7)      120.3(4)   . 1_555 1_555 yes
N(1)      C(7)      C(6)      116.8(3)   . 1_555 1_555 yes
O(2)      C(8)      C(9)      120.7(4)   . 1_555 1_555 yes
O(2)      C(8)      C(13)     122.7(4)   . 1_555 1_555 yes
C(9)      C(8)      C(13)     116.7(4)   . 1_555 1_555 yes
C(8)      C(9)      C(10)     120.8(5)   . 1_555 1_555 yes
C(9)      C(10)     C(11)     121.6(5)   . 1_555 1_555 yes
C(10)     C(11)     C(12)     119.6(4)   . 1_555 1_555 yes
C(11)     C(12)     C(13)     120.3(5)   . 1_555 1_555 yes
C(8)      C(13)     C(12)     121.1(4)   . 1_555 1_555 yes
C(8)      C(13)     C(14)     118.3(4)   . 1_555 1_555 yes
C(12)     C(13)     C(14)     120.6(4)   . 1_555 1_555 yes
N(1)      C(14)     C(13)     111.3(3)   . 1_555 1_555 yes
N(1)      C(15)     C(16)     111.5(4)   . 1_555 1_555 yes
N(2)      C(16)     C(15)     109.9(4)   . 1_555 1_555 yes
#------------------------------------------------------------------------------
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu(1)   O(1)    Cu(1)   O(1)    0.0      1_555 1_555 2_565 2_565 yes
Cu(1)   O(1)    Cu(1)   O(2)    -109.6(1) 1_555 1_555 2_565 2_565 yes
Cu(1)   O(1)    Cu(1)   N(2)    103.2(1) 1_555 1_555 2_565 2_565 yes
Cu(1)   O(1)    C(1)    C(2)    146.9(3) 1_555 1_555 1_555 1_555 yes
Cu(1)   O(1)    C(1)    C(6)    -34.8(5) 1_555 1_555 1_555 1_555 yes
Cu(1)   O(1)    Cu(1)   O(1)    0.0      1_555 2_565 2_565 1_555 yes
Cu(1)   O(1)    Cu(1)   O(2)    91.6(1)  1_555 2_565 2_565 2_565 yes
Cu(1)   O(1)    Cu(1)   N(1)    -175.0(1) 1_555 2_565 2_565 2_565 yes
Cu(1)   O(1)    Cu(1)   N(2)    -90.3(1) 1_555 2_565 2_565 2_565 yes
Cu(1)   O(1)    C(1)    C(2)    -4.8(6)  1_555 2_565 2_565 2_565 yes
Cu(1)   O(1)    C(1)    C(6)    176.9(3) 1_555 2_565 2_565 2_565 yes
Cu(1)   O(2)    C(8)    C(9)    142.9(4) 1_555 1_555 1_555 1_555 yes
Cu(1)   O(2)    C(8)    C(13)   -36.7(6) 1_555 1_555 1_555 1_555 yes
Cu(1)   N(1)    C(7)    C(6)    -65.5(4) 1_555 1_555 1_555 1_555 yes
Cu(1)   N(1)    C(14)   C(13)   -68.1(4) 1_555 1_555 1_555 1_555 yes
Cu(1)   N(1)    C(15)   C(16)   -30.1(5) 1_555 1_555 1_555 1_555 yes
Cu(1)   N(2)    C(16)   C(15)   -45.2(5) 1_555 1_555 1_555 1_555 yes
O(1)    Cu(1)   O(1)    Cu(1)   0.0      1_555 1_555 2_565 2_565 yes
O(1)    Cu(1)   O(1)    C(1)    -148.5(4) 1_555 1_555 2_565 2_565 yes
O(1)    Cu(1)   O(2)    C(8)    -75.6(4) 1_555 1_555 1_555 1_555 yes
O(1)    Cu(1)   N(2)    C(16)   112.7(3) 1_555 1_555 1_555 1_555 yes
O(1)    Cu(1)   N(2)    C(17)   -9.6(4)  1_555 1_555 1_555 1_555 yes
O(1)    Cu(1)   N(2)    C(18)   -135.5(5) 1_555 1_555 1_555 1_555 yes
O(1)    Cu(1)   O(1)    Cu(1)   0.0      1_555 2_565 2_565 1_555 yes
O(1)    Cu(1)   O(1)    C(1)    151.2(4) 1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   O(2)    C(8)    157.0(4) 1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   N(1)    C(7)    -54.5(8) 1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   N(1)    C(14)   -174.1(7) 1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   N(1)    C(15)   68.3(8)  1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   N(2)    C(16)   166.6(3) 1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   N(2)    C(17)   -71.1(4) 1_555 2_565 2_565 2_565 yes
O(1)    Cu(1)   N(2)    C(18)   54.8(5)  1_555 2_565 2_565 2_565 yes
O(1)    C(1)    C(2)    C(3)    -179.4(4) 1_555 1_555 1_555 1_555 yes
O(1)    C(1)    C(6)    C(5)    179.2(4) 1_555 1_555 1_555 1_555 yes
O(1)    C(1)    C(6)    C(7)    -5.5(6)  1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   O(1)    C(1)    117.3(3) 1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   O(1)    C(1)    -38.9(3) 1_555 1_555 2_565 2_565 yes
O(2)    Cu(1)   N(1)    C(7)    -87.5(3) 1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   N(1)    C(14)   32.1(3)  1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   N(1)    C(15)   149.7(3) 1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   N(2)    C(16)   -64.2(4) 1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   N(2)    C(17)   173.5(4) 1_555 1_555 1_555 1_555 yes
O(2)    Cu(1)   N(2)    C(18)   47.6(6)  1_555 1_555 1_555 1_555 yes
O(2)    C(8)    C(9)    C(10)   -177.5(5) 1_555 1_555 1_555 1_555 yes
O(2)    C(8)    C(13)   C(12)   178.8(4) 1_555 1_555 1_555 1_555 yes
O(2)    C(8)    C(13)   C(14)   0.2(6)   1_555 1_555 1_555 1_555 yes
N(1)    Cu(1)   O(1)    C(1)    23.8(3)  1_555 1_555 1_555 1_555 yes
N(1)    Cu(1)   O(2)    C(8)    17.2(4)  1_555 1_555 1_555 1_555 yes
N(1)    Cu(1)   N(2)    C(16)   22.4(3)  1_555 1_555 1_555 1_555 yes
N(1)    Cu(1)   N(2)    C(17)   -99.9(4) 1_555 1_555 1_555 1_555 yes
N(1)    Cu(1)   N(2)    C(18)   134.2(5) 1_555 1_555 1_555 1_555 yes
N(1)    C(7)    C(6)    C(1)    64.5(5)  1_555 1_555 1_555 1_555 yes
N(1)    C(7)    C(6)    C(5)    -120.3(4) 1_555 1_555 1_555 1_555 yes
N(1)    C(14)   C(13)   C(8)    57.0(5)  1_555 1_555 1_555 1_555 yes
N(1)    C(14)   C(13)   C(12)   -121.7(4) 1_555 1_555 1_555 1_555 yes
N(1)    C(15)   C(16)   N(2)    52.1(6)  1_555 1_555 1_555 1_555 yes
N(2)    Cu(1)   O(1)    C(1)    -60.9(3) 1_555 1_555 1_555 1_555 yes
N(2)    Cu(1)   O(1)    C(1)    108.3(3) 1_555 1_555 2_565 2_565 yes
N(2)    Cu(1)   O(2)    C(8)    101.2(4) 1_555 1_555 1_555 1_555 yes
N(2)    Cu(1)   N(1)    C(7)    126.1(3) 1_555 1_555 1_555 1_555 yes
N(2)    Cu(1)   N(1)    C(14)   -114.3(3) 1_555 1_555 1_555 1_555 yes
N(2)    Cu(1)   N(1)    C(15)   3.3(3)   1_555 1_555 1_555 1_555 yes
C(1)    C(2)    C(3)    C(4)    -1.2(8)  1_555 1_555 1_555 1_555 yes
C(1)    C(6)    C(5)    C(4)    1.4(7)   1_555 1_555 1_555 1_555 yes
C(2)    C(1)    C(6)    C(5)    -2.4(6)  1_555 1_555 1_555 1_555 yes
C(2)    C(1)    C(6)    C(7)    172.8(4) 1_555 1_555 1_555 1_555 yes
C(2)    C(3)    C(4)    C(5)    0.1(8)   1_555 1_555 1_555 1_555 yes
C(3)    C(2)    C(1)    C(6)    2.4(6)   1_555 1_555 1_555 1_555 yes
C(3)    C(4)    C(5)    C(6)    -0.2(8)  1_555 1_555 1_555 1_555 yes
C(4)    C(5)    C(6)    C(7)    -173.9(5) 1_555 1_555 1_555 1_555 yes
C(6)    C(7)    N(1)    C(14)   175.4(3) 1_555 1_555 1_555 1_555 yes
C(6)    C(7)    N(1)    C(15)   55.0(5)  1_555 1_555 1_555 1_555 yes
C(7)    N(1)    C(14)   C(13)   51.9(4)  1_555 1_555 1_555 1_555 yes
C(7)    N(1)    C(15)   C(16)   -151.5(4) 1_555 1_555 1_555 1_555 yes
C(8)    C(9)    C(10)   C(11)   -2.2(8)  1_555 1_555 1_555 1_555 yes
C(8)    C(13)   C(12)   C(11)   -0.6(7)  1_555 1_555 1_555 1_555 yes
C(9)    C(8)    C(13)   C(12)   -0.8(7)  1_555 1_555 1_555 1_555 yes
C(9)    C(8)    C(13)   C(14)   -179.4(4) 1_555 1_555 1_555 1_555 yes
C(9)    C(10)   C(11)   C(12)   0.8(8)   1_555 1_555 1_555 1_555 yes
C(10)   C(9)    C(8)    C(13)   2.2(7)   1_555 1_555 1_555 1_555 yes
C(10)   C(11)   C(12)   C(13)   0.6(8)   1_555 1_555 1_555 1_555 yes
C(11)   C(12)   C(13)   C(14)   178.0(4) 1_555 1_555 1_555 1_555 yes
C(13)   C(14)   N(1)    C(15)   174.5(4) 1_555 1_555 1_555 1_555 yes
C(14)   N(1)    C(15)   C(16)   87.5(5)  1_555 1_555 1_555 1_555 yes
C(15)   C(16)   N(2)    C(17)   77.5(5)  1_555 1_555 1_555 1_555 yes
C(15)   C(16)   N(2)    C(18)   -161.9(5) 1_555 1_555 1_555 1_555 yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(11)     C(18)     3.544(10)  . 2_665 ?
#------------------------------------------------------------------------------

#==============================================================================
data_compound3   #[Cu2(L)(HL)]ClO4.CH3OH.H2O________

_database_code_CSD	179772


_audit_creation_date '2002-02-05'
_audit_creation_method 'by CrystalStructure v2.00'
_audit_update_record ?

#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum 'C74 H102 Cl2 Cu4 N8 O20 '
_chemical_formula_moiety '[Cu2(L)(HL)]ClO4.CH3OH.H2O '
_chemical_formula_weight 1748.75
_chemical_melting_point ?
#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'-x+1/2,y+1/2,-z'
'x+1/2,-y+1/2,z'
#------------------------------------------------------------------------------
_cell_length_a 17.012(1)
_cell_length_b 17.596(1)
_cell_length_c 26.692(2)
_cell_angle_alpha 90
_cell_angle_beta 101.7114(8)
_cell_angle_gamma 90
_cell_volume 7824.0(8)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 27119
_cell_measurement_theta_min 1.4
_cell_measurement_theta_max 27.5
_cell_measurement_temperature 296.1
#------------------------------------------------------------------------------
_exptl_crystal_description 'prism'
_exptl_crystal_colour 'dark green'
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.10
_exptl_crystal_density_diffrn 1.484
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_absorpt_coefficient_mu 1.217
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_correction_T_min 0.715
_exptl_absorpt_correction_T_max 0.885
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_radiation_type 'Mo K¥a'
_diffrn_radiation_monochromator 'graphite'
_diffrn_radiation_wavelength 0.7107
_diffrn_measurement_device_type 'Rigaku RAXIS-IV'
_diffrn_measurement_method w
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number 32725
_diffrn_reflns_av_R_equivalents 0.059
_diffrn_reflns_theta_max 27.48
_diffrn_measured_fraction_theta_max 0.8721
_diffrn_reflns_theta_full 27.50
_diffrn_measured_fraction_theta_full 0.8707
_diffrn_reflns_limit_h_min -21
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_limit_l_max 34
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^).
The weighted R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_reflns_number_total 16152
_reflns_number_gt 9496
_reflns_threshold_expression F^2^>2.0¥s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt 0.0800
_refine_ls_wR_factor_ref 0.1970
_refine_ls_hydrogen_treatment noref
_refine_ls_number_reflns 15658
_refine_ls_number_parameters 973
_refine_ls_goodness_of_fit_ref 1.300
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[0.002Fo^2^ + 1.000¥s^2^(Fo)]/(4Fo^2^)'
_refine_ls_shift/su_max 0.0060
_refine_diff_density_max 3.95
_refine_diff_density_min -3.19
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'N' 'N' 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
'O' 'O' 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
'Cl' 'Cl' 0.174 0.200
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
'Cu' 'Cu' 0.284 1.430
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
'H' 'H' 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
'C' 'C' 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
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 0.75796(4) 0.14458(4) 0.42898(3) 0.0283(2) Uani 1.00 1 d . . .
Cu2 Cu 0.83967(4) 0.15135(4) 0.33431(3) 0.0266(2) Uani 1.00 1 d . . .
Cu3 Cu 0.80712(5) -0.14797(4) 0.06251(3) 0.0349(2) Uani 1.00 1 d . . .
Cu4 Cu 0.94913(5) -0.15923(4) 0.15640(3) 0.0324(2) Uani 1.00 1 d . . .
Cl1 Cl 0.9748(1) -0.3495(1) -0.13381(7) 0.0458(5) Uani 1.00 1 d . . .
Cl2 Cl 1.0439(1) 0.35282(9) 0.61918(7) 0.0438(4) Uani 1.00 1 d . . .
O1 O 0.7938(2) 0.0788(2) 0.3773(1) 0.028(1) Uani 1.00 1 d . . .
O2 O 0.8695(2) 0.1107(2) 0.4863(1) 0.033(1) Uani 1.00 1 d . . .
O3 O 0.8086(3) 0.2180(2) 0.3929(1) 0.031(1) Uani 1.00 1 d . . .
O4 O 0.9537(2) 0.1264(2) 0.3629(1) 0.029(1) Uani 1.00 1 d . . .
O5 O 0.8764(3) -0.0843(2) 0.1159(1) 0.033(1) Uani 1.00 1 d . . .
O6 O 0.8788(3) -0.1087(3) 0.0060(2) 0.044(1) Uani 1.00 1 d . . .
O7 O 0.8857(3) -0.2219(2) 0.0946(2) 0.040(1) Uani 1.00 1 d . . .
O8 O 1.0462(3) -0.1290(2) 0.1304(2) 0.040(1) Uani 1.00 1 d . . .
O9 O 0.9283(4) -0.2840(3) -0.1470(3) 0.086(2) Uani 1.00 1 d . . .
O17 O 1.0030(2) 0.1369(2) 0.4614(1) 0.032(1) Uani 1.00 1 d . . .
O11 O 1.0179(5) -0.3582(5) -0.1742(3) 0.120(3) Uani 1.00 1 d . . .
O12 O 0.9208(6) -0.4114(4) -0.1330(4) 0.130(4) Uani 1.00 1 d . . .
O13 O 1.086(1) 0.4103(6) 0.6481(7) 0.253(9) Uani 1.00 1 d . . .
O14 O 0.9664(5) 0.365(1) 0.6197(6) 0.246(7) Uani 1.00 1 d . . .
O15 O 1.0630(7) 0.3440(8) 0.5715(3) 0.201(6) Uani 1.00 1 d . . .
O16 O 1.056(1) 0.2897(5) 0.6429(4) 0.232(7) Uani 1.00 1 d . . .
O20 O 1.001(1) 0.4939(7) 0.7269(5) 0.291(8) Uani 1.00 1 d . . .
O18 O 1.0274(3) -0.1398(2) 0.0317(2) 0.039(1) Uani 1.00 1 d . . .
O19 O 0.8407(8) 0.4007(6) 0.7207(4) 0.172(5) Uani 1.00 1 d . . .
O10 O 1.0288(4) -0.3393(5) -0.0871(2) 0.103(3) Uani 1.00 1 d . . .
N1 N 0.6993(3) 0.0595(3) 0.4581(2) 0.033(1) Uani 1.00 1 d . . .
N2 N 0.6715(3) 0.2157(3) 0.4448(2) 0.030(1) Uani 1.00 1 d . . .
N3 N 0.8670(3) 0.2435(3) 0.2951(2) 0.030(1) Uani 1.00 1 d . . .
N4 N 0.7502(3) 0.1299(3) 0.2695(2) 0.030(1) Uani 1.00 1 d . . .
N5 N 0.7283(3) -0.0632(3) 0.0369(2) 0.036(1) Uani 1.00 1 d . . .
N6 N 0.7117(4) -0.2212(3) 0.0468(2) 0.043(2) Uani 1.00 1 d . . .
N7 N 1.0010(3) -0.2538(3) 0.1918(2) 0.035(1) Uani 1.00 1 d . . .
N8 N 0.9070(3) -0.1382(3) 0.2221(2) 0.035(1) Uani 1.00 1 d . . .
C1 C 0.7995(4) 0.0022(3) 0.3816(2) 0.029(1) Uani 1.00 1 d . . .
C2 C 0.8646(4) -0.0374(3) 0.3705(2) 0.031(2) Uani 1.00 1 d . . .
C3 C 0.8671(4) -0.1156(3) 0.3737(2) 0.034(2) Uani 1.00 1 d . . .
C4 C 0.8069(5) -0.1564(3) 0.3887(3) 0.044(2) Uani 1.00 1 d . . .
C5 C 0.7432(4) -0.1181(3) 0.4016(3) 0.041(2) Uani 1.00 1 d . . .
C6 C 0.7388(4) -0.0380(3) 0.3993(2) 0.033(2) Uani 1.00 1 d . . .
C7 C 0.6710(4) 0.0038(3) 0.4159(3) 0.036(2) Uani 1.00 1 d . . .
C8 C 0.7498(4) 0.0186(4) 0.5038(2) 0.036(2) Uani 1.00 1 d . . .
C9 C 0.7914(4) 0.0703(3) 0.5446(2) 0.035(2) Uani 1.00 1 d . . .
C10 C 0.7723(4) 0.0758(4) 0.5928(3) 0.046(2) Uani 1.00 1 d . . .
C11 C 0.8143(6) 0.1247(5) 0.6300(3) 0.059(3) Uani 1.00 1 d . . .
C12 C 0.8785(5) 0.1676(4) 0.6202(3) 0.053(2) Uani 1.00 1 d . . .
C13 C 0.8994(4) 0.1630(4) 0.5725(3) 0.040(2) Uani 1.00 1 d . . .
C14 C 0.8549(4) 0.1148(3) 0.5353(2) 0.032(2) Uani 1.00 1 d . . .
C15 C 0.6286(4) 0.0943(4) 0.4739(3) 0.040(2) Uani 1.00 1 d . . .
C16 C 0.6014(4) 0.1638(4) 0.4421(3) 0.037(2) Uani 1.00 1 d . . .
C17 C 0.6923(4) 0.2539(4) 0.4961(3) 0.041(2) Uani 1.00 1 d . . .
C18 C 0.6488(4) 0.2766(3) 0.4051(2) 0.038(2) Uani 1.00 1 d . . .
C19 C 0.8470(4) 0.2851(3) 0.4069(2) 0.033(2) Uani 1.00 1 d . . .
C20 C 0.8732(4) 0.3065(3) 0.4572(2) 0.036(2) Uani 1.00 1 d . . .
C21 C 0.9082(4) 0.3778(4) 0.4693(3) 0.044(2) Uani 1.00 1 d . . .
C22 C 0.9150(4) 0.4279(3) 0.4309(3) 0.043(2) Uani 1.00 1 d . . .
C23 C 0.8907(4) 0.4072(3) 0.3805(3) 0.042(2) Uani 1.00 1 d . . .
C24 C 0.8565(4) 0.3347(3) 0.3675(2) 0.033(2) Uani 1.00 1 d . . .
C25 C 0.8272(4) 0.3134(3) 0.3121(2) 0.034(2) Uani 1.00 1 d . . .
C26 C 0.9563(4) 0.2572(3) 0.3028(2) 0.031(2) Uani 1.00 1 d . . .
C27 C 1.0029(4) 0.1874(3) 0.2956(2) 0.030(2) Uani 1.00 1 d . . .
C28 C 1.0531(4) 0.1847(4) 0.2599(2) 0.035(2) Uani 1.00 1 d . . .
C29 C 1.1044(4) 0.1230(4) 0.2584(3) 0.037(2) Uani 1.00 1 d . . .
C30 C 1.1053(4) 0.0646(4) 0.2928(3) 0.037(2) Uani 1.00 1 d . . .
C31 C 1.0551(4) 0.0652(3) 0.3283(2) 0.032(2) Uani 1.00 1 d . . .
C32 C 1.0037(3) 0.1261(3) 0.3296(2) 0.026(1) Uani 1.00 1 d . . .
C33 C 0.7487(4) 0.1949(3) 0.2341(2) 0.031(2) Uani 1.00 1 d . . .
C34 C 0.8335(4) 0.2278(3) 0.2404(2) 0.035(2) Uani 1.00 1 d . . .
C35 C 0.6697(4) 0.1184(4) 0.2798(3) 0.044(2) Uani 1.00 1 d . . .
C36 C 0.7764(5) 0.0606(4) 0.2461(3) 0.049(2) Uani 1.00 1 d . . .
C37 C 0.8754(4) -0.0072(3) 0.1172(2) 0.033(2) Uani 1.00 1 d . . .
C38 C 0.9459(4) 0.0338(3) 0.1334(2) 0.037(2) Uani 1.00 1 d . . .
C39 C 0.9433(5) 0.1137(4) 0.1354(3) 0.042(2) Uani 1.00 1 d . . .
C40 C 0.8701(5) 0.1513(4) 0.1208(2) 0.043(2) Uani 1.00 1 d . . .
C41 C 0.8007(4) 0.1102(4) 0.1038(3) 0.041(2) Uani 1.00 1 d . . .
C42 C 0.8016(4) 0.0313(4) 0.1016(2) 0.033(2) Uani 1.00 1 d . . .
C43 C 0.7251(4) -0.0109(4) 0.0820(3) 0.040(2) Uani 1.00 1 d . . .
C44 C 0.7476(4) -0.0170(4) -0.0061(2) 0.039(2) Uani 1.00 1 d . . .
C45 C 0.7628(4) -0.0650(3) -0.0496(2) 0.036(2) Uani 1.00 1 d . . .
C46 C 0.7105(4) -0.0652(4) -0.0973(3) 0.042(2) Uani 1.00 1 d . . .
C47 C 0.7285(5) -0.1085(4) -0.1371(3) 0.047(2) Uani 1.00 1 d . . .
C48 C 0.7992(5) -0.1503(4) -0.1292(3) 0.049(2) Uani 1.00 1 d . . .
C49 C 0.8521(4) -0.1505(4) -0.0820(3) 0.040(2) Uani 1.00 1 d . . .
C50 C 0.8335(4) -0.1078(4) -0.0426(2) 0.036(2) Uani 1.00 1 d . . .
C51 C 0.6475(4) -0.1004(4) 0.0196(3) 0.045(2) Uani 1.00 1 d . . .
C52 C 0.6419(4) -0.1710(4) 0.0501(3) 0.044(2) Uani 1.00 1 d . . .
C53 C 0.6988(5) -0.2567(4) -0.0046(3) 0.053(2) Uani 1.00 1 d . . .
C54 C 0.7175(5) -0.2819(4) 0.0859(3) 0.047(2) Uani 1.00 1 d . . .
C55 C 0.9116(4) -0.2896(4) 0.0801(3) 0.042(2) Uani 1.00 1 d . . .
C56 C 0.9058(5) -0.3076(4) 0.0282(3) 0.048(2) Uani 1.00 1 d . . .
C57 C 0.9334(5) -0.3794(4) 0.0148(3) 0.055(2) Uani 1.00 1 d . . .
C58 C 0.9609(6) -0.4315(4) 0.0517(3) 0.061(3) Uani 1.00 1 d . . .
C59 C 0.9697(5) -0.4118(4) 0.1036(3) 0.051(2) Uani 1.00 1 d . . .
C60 C 0.9456(4) -0.3411(3) 0.1178(3) 0.041(2) Uani 1.00 1 d . . .
C61 C 0.9510(4) -0.3227(4) 0.1733(3) 0.042(2) Uani 1.00 1 d . . .
C62 C 1.0850(5) -0.2651(4) 0.1836(3) 0.044(2) Uani 1.00 1 d . . .
C63 C 1.1358(4) -0.1943(4) 0.1957(2) 0.038(2) Uani 1.00 1 d . . .
C64 C 1.2076(4) -0.1956(4) 0.2335(3) 0.043(2) Uani 1.00 1 d . . .
C65 C 1.2586(4) -0.1317(5) 0.2416(3) 0.052(2) Uani 1.00 1 d . . .
C66 C 1.2353(4) -0.0692(4) 0.2102(3) 0.050(2) Uani 1.00 1 d . . .
C67 C 1.1667(4) -0.0662(4) 0.1728(3) 0.044(2) Uani 1.00 1 d . . .
C68 C 1.1149(4) -0.1288(4) 0.1659(2) 0.037(2) Uani 1.00 1 d . . .
C69 C 1.0035(5) -0.2431(4) 0.2480(3) 0.042(2) Uani 1.00 1 d . . .
C70 C 0.9240(4) -0.2081(3) 0.2539(2) 0.038(2) Uani 1.00 1 d . . .
C71 C 0.9562(4) -0.0734(4) 0.2492(2) 0.039(2) Uani 1.00 1 d . . .
C72 C 0.8218(4) -0.1209(4) 0.2142(3) 0.040(2) Uani 1.00 1 d . . .
C73 C 1.0576(4) 0.0746(4) 0.4753(3) 0.039(2) Uani 1.00 1 d . . .
C74 C 1.0716(4) -0.0766(4) 0.0180(3) 0.051(2) Uani 1.00 1 d . . .
H1 H 0.9074 -0.0105 0.3608 0.0374 Uiso 1.00 1 c . . .
H2 H 0.9114 -0.1419 0.3654 0.0411 Uiso 1.00 1 c . . .
H3 H 0.8089 -0.2103 0.3899 0.0528 Uiso 1.00 1 c . . .
H4 H 0.7019 -0.1458 0.4125 0.0491 Uiso 1.00 1 c . . .
H5 H 0.6371 -0.0323 0.4274 0.0430 Uiso 1.00 1 c . . .
H6 H 0.6414 0.0305 0.3872 0.0430 Uiso 1.00 1 c . . .
H7 H 0.7156 -0.0139 0.5181 0.0434 Uiso 1.00 1 c . . .
H8 H 0.7892 -0.0110 0.4920 0.0434 Uiso 1.00 1 c . . .
H9 H 0.7300 0.0455 0.6005 0.0550 Uiso 1.00 1 c . . .
H10 H 0.7992 0.1290 0.6622 0.0719 Uiso 1.00 1 c . . .
H11 H 0.9076 0.1997 0.6458 0.0629 Uiso 1.00 1 c . . .
H12 H 0.9429 0.1917 0.5652 0.0474 Uiso 1.00 1 c . . .
H13 H 0.5862 0.0584 0.4693 0.0478 Uiso 1.00 1 c . . .
H14 H 0.6429 0.1084 0.5089 0.0478 Uiso 1.00 1 c . . .
H15 H 0.5604 0.1891 0.4552 0.0446 Uiso 1.00 1 c . . .
H16 H 0.5813 0.1496 0.4076 0.0446 Uiso 1.00 1 c . . .
H17 H 0.7066 0.2167 0.5219 0.0496 Uiso 1.00 1 c . . .
H18 H 0.7358 0.2878 0.4966 0.0496 Uiso 1.00 1 c . . .
H19 H 0.6468 0.2817 0.5018 0.0496 Uiso 1.00 1 c . . .
H20 H 0.6927 0.3101 0.4062 0.0461 Uiso 1.00 1 c . . .
H21 H 0.6349 0.2539 0.3723 0.0461 Uiso 1.00 1 c . . .
H22 H 0.6040 0.3042 0.4119 0.0461 Uiso 1.00 1 c . . .
H23 H 0.8674 0.2724 0.4838 0.0434 Uiso 1.00 1 c . . .
H24 H 0.9275 0.3918 0.5041 0.0524 Uiso 1.00 1 c . . .
H25 H 0.9365 0.4772 0.4393 0.0515 Uiso 1.00 1 c . . .
H26 H 0.8970 0.4417 0.3542 0.0506 Uiso 1.00 1 c . . .
H27 H 0.8369 0.3551 0.2917 0.0404 Uiso 1.00 1 c . . .
H28 H 0.7711 0.3041 0.3068 0.0404 Uiso 1.00 1 c . . .
H29 H 0.9654 0.2943 0.2787 0.0375 Uiso 1.00 1 c . . .
H30 H 0.9750 0.2756 0.3365 0.0375 Uiso 1.00 1 c . . .
H31 H 1.0520 0.2255 0.2363 0.0423 Uiso 1.00 1 c . . .
H32 H 1.1382 0.1214 0.2340 0.0442 Uiso 1.00 1 c . . .
H33 H 1.1409 0.0230 0.2925 0.0437 Uiso 1.00 1 c . . .
H34 H 1.0561 0.0239 0.3515 0.0384 Uiso 1.00 1 c . . .
H35 H 0.8317 0.2737 0.2216 0.0423 Uiso 1.00 1 c . . .
H36 H 0.8672 0.1923 0.2280 0.0423 Uiso 1.00 1 c . . .
H37 H 0.7309 0.1781 0.1998 0.0378 Uiso 1.00 1 c . . .
H38 H 0.7133 0.2329 0.2418 0.0378 Uiso 1.00 1 c . . .
H39 H 0.6532 0.1630 0.2947 0.0527 Uiso 1.00 1 c . . .
H40 H 0.6332 0.1077 0.2486 0.0527 Uiso 1.00 1 c . . .
H41 H 0.6707 0.0768 0.3026 0.0527 Uiso 1.00 1 c . . .
H42 H 0.7770 0.0188 0.2688 0.0576 Uiso 1.00 1 c . . .
H43 H 0.7397 0.0500 0.2149 0.0576 Uiso 1.00 1 c . . .
H44 H 0.8283 0.0682 0.2395 0.0576 Uiso 1.00 1 c . . .
H45 H 0.9956 0.0079 0.1429 0.0440 Uiso 1.00 1 c . . .
H46 H 0.9915 0.1418 0.1466 0.0507 Uiso 1.00 1 c . . .
H47 H 0.8680 0.2053 0.1227 0.0510 Uiso 1.00 1 c . . .
H48 H 0.7514 0.1367 0.0934 0.0494 Uiso 1.00 1 c . . .
H49 H 0.6835 0.0253 0.0714 0.0477 Uiso 1.00 1 c . . .
H50 H 0.7129 -0.0408 0.1090 0.0477 Uiso 1.00 1 c . . .
H51 H 0.7039 0.0159 -0.0185 0.0471 Uiso 1.00 1 c . . .
H52 H 0.7944 0.0122 0.0067 0.0471 Uiso 1.00 1 c . . .
H53 H 0.6629 -0.0357 -0.1027 0.0501 Uiso 1.00 1 c . . .
H54 H 0.6929 -0.1096 -0.1694 0.0562 Uiso 1.00 1 c . . .
H55 H 0.8117 -0.1794 -0.1566 0.0591 Uiso 1.00 1 c . . .
H56 H 0.9000 -0.1796 -0.0771 0.0480 Uiso 1.00 1 c . . .
H57 H 0.6066 -0.0658 0.0243 0.0543 Uiso 1.00 1 c . . .
H58 H 0.6404 -0.1131 -0.0156 0.0543 Uiso 1.00 1 c . . .
H59 H 0.5932 -0.1966 0.0368 0.0534 Uiso 1.00 1 c . . .
H60 H 0.6436 -0.1578 0.0849 0.0534 Uiso 1.00 1 c . . .
H61 H 0.6502 -0.2851 -0.0104 0.0634 Uiso 1.00 1 c . . .
H62 H 0.6952 -0.2182 -0.0299 0.0634 Uiso 1.00 1 c . . .
H63 H 0.7423 -0.2896 -0.0065 0.0634 Uiso 1.00 1 c . . .
H64 H 0.6693 -0.3108 0.0800 0.0561 Uiso 1.00 1 c . . .
H65 H 0.7615 -0.3145 0.0839 0.0561 Uiso 1.00 1 c . . .
H66 H 0.7257 -0.2598 0.1190 0.0561 Uiso 1.00 1 c . . .
H67 H 0.8837 -0.2722 0.0024 0.0583 Uiso 1.00 1 c . . .
H68 H 0.9322 -0.3908 -0.0202 0.0654 Uiso 1.00 1 c . . .
H69 H 0.9747 -0.4810 0.0425 0.0738 Uiso 1.00 1 c . . .
H70 H 0.9919 -0.4474 0.1291 0.0608 Uiso 1.00 1 c . . .
H71 H 0.9739 -0.3652 0.1930 0.0503 Uiso 1.00 1 c . . .
H72 H 0.8983 -0.3143 0.1787 0.0503 Uiso 1.00 1 c . . .
H73 H 1.1095 -0.3052 0.2053 0.0530 Uiso 1.00 1 c . . .
H74 H 1.0829 -0.2787 0.1490 0.0530 Uiso 1.00 1 c . . .
H75 H 1.2214 -0.2402 0.2535 0.0515 Uiso 1.00 1 c . . .
H76 H 1.3064 -0.1316 0.2673 0.0625 Uiso 1.00 1 c . . .
H77 H 1.2691 -0.0256 0.2149 0.0608 Uiso 1.00 1 c . . .
H78 H 1.1545 -0.0223 0.1520 0.0521 Uiso 1.00 1 c . . .
H79 H 1.0108 -0.2906 0.2650 0.0501 Uiso 1.00 1 c . . .
H80 H 1.0465 -0.2100 0.2622 0.0501 Uiso 1.00 1 c . . .
H81 H 0.9270 -0.1954 0.2889 0.0463 Uiso 1.00 1 c . . .
H82 H 0.8823 -0.2439 0.2434 0.0463 Uiso 1.00 1 c . . .
H83 H 1.0114 -0.0858 0.2542 0.0471 Uiso 1.00 1 c . . .
H84 H 0.9457 -0.0288 0.2290 0.0471 Uiso 1.00 1 c . . .
H85 H 0.9419 -0.0652 0.2814 0.0471 Uiso 1.00 1 c . . .
H86 H 0.8075 -0.1124 0.2464 0.0481 Uiso 1.00 1 c . . .
H87 H 0.8108 -0.0763 0.1938 0.0481 Uiso 1.00 1 c . . .
H88 H 0.7918 -0.1622 0.1974 0.0481 Uiso 1.00 1 c . . .
H92 H 1.1265 -0.0906 0.0216 0.0609 Uiso 1.00 1 c . . .
H93 H 1.0505 -0.0623 -0.0162 0.0609 Uiso 1.00 1 c . . .
H94 H 1.0677 -0.0351 0.0403 0.0609 Uiso 1.00 1 c . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0272(4) 0.0343(4) 0.0267(4) 0.0067(3) 0.0128(3) 0.0051(3)
Cu2 0.0274(4) 0.0307(4) 0.0231(3) 0.0043(3) 0.0086(3) 0.0044(3)
Cu3 0.0350(4) 0.0428(4) 0.0291(4) -0.0131(4) 0.0113(3) -0.0057(3)
Cu4 0.0384(4) 0.0349(4) 0.0267(4) -0.0036(3) 0.0134(3) -0.0062(3)
Cl1 0.0426(9) 0.0533(9) 0.0404(9) 0.0059(8) 0.0060(7) 0.0050(7)
Cl2 0.0415(9) 0.0400(8) 0.048(1) -0.0014(7) 0.0041(8) 0.0145(7)
O1 0.029(2) 0.029(2) 0.027(2) 0.003(2) 0.011(2) 0.005(2)
O2 0.026(2) 0.053(2) 0.021(2) 0.005(2) 0.005(2) 0.008(2)
O3 0.038(2) 0.026(2) 0.032(2) 0.004(2) 0.017(2) -0.001(2)
O4 0.023(2) 0.040(2) 0.025(2) 0.005(2) 0.011(2) 0.007(2)
O5 0.033(2) 0.039(2) 0.029(2) -0.010(2) 0.007(2) -0.007(2)
O6 0.036(3) 0.075(3) 0.023(2) -0.014(2) 0.010(2) -0.002(2)
O7 0.042(3) 0.040(2) 0.039(3) -0.007(2) 0.014(2) -0.017(2)
O8 0.038(2) 0.051(3) 0.033(2) -0.003(2) 0.012(2) -0.001(2)
O9 0.089(5) 0.065(4) 0.096(5) 0.033(4) -0.004(4) 0.015(3)
O17 0.025(2) 0.041(2) 0.029(2) 0.003(2) 0.007(2) 0.007(2)
O11 0.079(5) 0.22(1) 0.065(5) 0.022(6) 0.031(5) -0.004(5)
O12 0.19(1) 0.056(4) 0.158(8) -0.042(5) 0.060(8) 0.010(4)
O13 0.34(2) 0.114(8) 0.34(2) -0.07(1) 0.15(2) -0.05(1)
O14 0.043(5) 0.43(2) 0.25(2) 0.047(9) 0.007(8) -0.15(1)
O15 0.16(1) 0.41(2) 0.045(5) -0.03(1) 0.045(6) 0.036(8)
O16 0.46(2) 0.115(7) 0.152(9) 0.13(1) 0.15(1) 0.094(7)
O20 0.42(2) 0.26(1) 0.27(1) 0.29(2) 0.27(2) 0.18(1)
O18 0.038(2) 0.040(2) 0.044(3) -0.004(2) 0.015(2) 0.002(2)
O19 0.20(1) 0.161(9) 0.134(9) 0.046(8) -0.027(9) 0.026(7)
O10 0.055(4) 0.205(8) 0.039(3) 0.008(5) -0.014(3) 0.021(4)
N1 0.025(3) 0.043(3) 0.033(3) 0.009(2) 0.014(2) 0.010(2)
N2 0.030(3) 0.039(3) 0.023(2) 0.011(2) 0.008(2) 0.002(2)
N3 0.031(3) 0.033(2) 0.029(3) 0.002(2) 0.013(2) 0.006(2)
N4 0.034(3) 0.033(2) 0.025(3) 0.007(2) 0.009(2) 0.004(2)
N5 0.033(3) 0.051(3) 0.025(3) -0.018(2) 0.009(2) 0.001(2)
N6 0.048(4) 0.053(3) 0.030(3) -0.014(3) 0.014(3) -0.003(2)
N7 0.041(3) 0.040(3) 0.029(3) 0.005(2) 0.015(2) -0.007(2)
N8 0.042(3) 0.035(3) 0.030(3) -0.006(2) 0.015(2) -0.009(2)
C1 0.032(3) 0.032(3) 0.023(3) 0.001(2) 0.009(2) 0.005(2)
C2 0.036(3) 0.036(3) 0.022(3) 0.002(3) 0.009(3) -0.001(2)
C3 0.045(4) 0.032(3) 0.028(3) 0.004(3) 0.015(3) -0.002(2)
C4 0.060(5) 0.037(3) 0.038(4) 0.005(3) 0.016(3) 0.002(3)
C5 0.049(4) 0.034(3) 0.043(4) -0.005(3) 0.016(3) 0.008(3)
C6 0.030(3) 0.038(3) 0.030(3) -0.001(3) 0.007(3) 0.002(2)
C7 0.031(3) 0.040(3) 0.038(4) -0.005(3) 0.009(3) 0.010(3)
C8 0.029(3) 0.046(3) 0.036(3) 0.009(3) 0.011(3) 0.018(3)
C9 0.038(4) 0.044(3) 0.027(3) 0.012(3) 0.014(3) 0.007(3)
C10 0.043(4) 0.070(5) 0.029(4) 0.011(4) 0.020(3) 0.012(3)
C11 0.084(6) 0.067(5) 0.034(4) 0.016(5) 0.028(4) 0.009(3)
C12 0.067(5) 0.060(4) 0.032(4) 0.007(4) 0.010(4) -0.001(3)
C13 0.041(4) 0.048(4) 0.032(3) 0.005(3) 0.012(3) 0.004(3)
C14 0.034(3) 0.042(3) 0.021(3) 0.008(3) 0.009(3) 0.005(2)
C15 0.033(4) 0.050(4) 0.043(4) 0.008(3) 0.021(3) 0.015(3)
C16 0.023(3) 0.055(4) 0.037(4) 0.013(3) 0.011(3) 0.009(3)
C17 0.047(4) 0.048(4) 0.032(3) 0.013(3) 0.016(3) -0.001(3)
C18 0.041(4) 0.041(3) 0.034(3) 0.017(3) 0.011(3) 0.007(3)
C19 0.036(4) 0.033(3) 0.035(3) 0.004(3) 0.017(3) -0.003(2)
C20 0.040(4) 0.035(3) 0.033(3) 0.010(3) 0.007(3) -0.001(2)
C21 0.047(4) 0.043(3) 0.042(4) 0.015(3) 0.011(3) -0.013(3)
C22 0.040(4) 0.030(3) 0.057(5) 0.005(3) 0.009(3) -0.008(3)
C23 0.042(4) 0.032(3) 0.057(5) 0.007(3) 0.023(4) 0.002(3)
C24 0.036(3) 0.028(3) 0.036(3) 0.010(3) 0.011(3) 0.003(2)
C25 0.037(3) 0.028(3) 0.037(3) 0.008(3) 0.010(3) 0.013(2)
C26 0.026(3) 0.035(3) 0.036(3) 0.003(2) 0.011(3) 0.006(2)
C27 0.030(3) 0.039(3) 0.022(3) -0.004(3) 0.009(2) 0.001(2)
C28 0.037(4) 0.044(3) 0.027(3) -0.009(3) 0.013(3) 0.002(3)
C29 0.033(3) 0.046(3) 0.036(4) -0.004(3) 0.018(3) -0.009(3)
C30 0.027(3) 0.043(3) 0.043(4) 0.002(3) 0.015(3) -0.009(3)
C31 0.027(3) 0.036(3) 0.036(3) -0.002(3) 0.011(3) 0.001(2)
C32 0.020(3) 0.036(3) 0.024(3) 0.003(2) 0.010(2) 0.002(2)
C33 0.028(3) 0.036(3) 0.030(3) 0.009(3) 0.005(3) 0.006(2)
C34 0.042(4) 0.040(3) 0.024(3) 0.001(3) 0.007(3) 0.011(2)
C35 0.041(4) 0.059(4) 0.032(4) -0.003(3) 0.007(3) 0.004(3)
C36 0.077(5) 0.040(3) 0.030(4) 0.020(4) 0.014(4) 0.002(3)
C37 0.038(3) 0.031(3) 0.029(3) -0.011(3) 0.007(3) -0.009(2)
C38 0.040(4) 0.042(3) 0.029(3) -0.002(3) 0.008(3) -0.005(3)
C39 0.056(4) 0.043(3) 0.030(3) -0.014(3) 0.010(3) -0.004(3)
C40 0.063(5) 0.040(3) 0.026(3) -0.002(3) 0.011(3) 0.000(3)
C41 0.051(4) 0.046(4) 0.029(3) 0.001(3) 0.014(3) -0.000(3)
C42 0.031(3) 0.047(3) 0.023(3) -0.002(3) 0.012(3) 0.001(2)
C43 0.039(4) 0.049(4) 0.034(4) -0.001(3) 0.016(3) 0.003(3)
C44 0.045(4) 0.050(4) 0.027(3) -0.016(3) 0.015(3) 0.000(3)
C45 0.040(4) 0.041(3) 0.026(3) -0.015(3) 0.007(3) -0.002(2)
C46 0.050(4) 0.042(3) 0.031(3) -0.011(3) 0.004(3) 0.001(3)
C47 0.054(5) 0.045(4) 0.037(4) -0.010(3) -0.000(3) -0.001(3)
C48 0.072(5) 0.050(4) 0.028(3) -0.016(4) 0.015(4) -0.006(3)
C49 0.045(4) 0.046(4) 0.032(3) -0.009(3) 0.015(3) 0.002(3)
C50 0.037(4) 0.047(3) 0.025(3) -0.019(3) 0.009(3) -0.002(3)
C51 0.032(4) 0.061(4) 0.041(4) -0.017(3) 0.004(3) 0.008(3)
C52 0.034(4) 0.062(4) 0.037(4) -0.016(3) 0.010(3) 0.002(3)
C53 0.065(5) 0.065(4) 0.031(4) -0.032(4) 0.015(4) -0.013(3)
C54 0.054(5) 0.052(4) 0.036(4) -0.028(3) 0.014(3) -0.005(3)
C55 0.053(4) 0.039(3) 0.042(4) -0.026(3) 0.029(3) -0.016(3)
C56 0.060(5) 0.050(4) 0.045(4) -0.026(4) 0.030(4) -0.021(3)
C57 0.062(5) 0.057(4) 0.059(5) -0.036(4) 0.041(4) -0.033(4)
C58 0.087(6) 0.045(4) 0.067(5) -0.026(4) 0.050(5) -0.026(4)
C59 0.067(5) 0.040(4) 0.054(5) -0.014(4) 0.036(4) -0.010(3)
C60 0.051(4) 0.035(3) 0.044(4) -0.010(3) 0.029(3) -0.011(3)
C61 0.050(4) 0.034(3) 0.047(4) -0.006(3) 0.020(3) -0.003(3)
C62 0.054(4) 0.045(4) 0.039(4) 0.001(3) 0.021(3) -0.009(3)
C63 0.041(4) 0.045(3) 0.033(3) 0.007(3) 0.019(3) -0.008(3)
C64 0.046(4) 0.046(4) 0.039(4) 0.014(3) 0.015(3) -0.004(3)
C65 0.036(4) 0.072(5) 0.049(5) 0.000(4) 0.012(3) -0.014(4)
C66 0.040(4) 0.058(4) 0.054(5) -0.010(4) 0.013(4) -0.014(4)
C67 0.036(4) 0.048(4) 0.047(4) -0.010(3) 0.010(3) -0.006(3)
C68 0.036(3) 0.047(3) 0.032(3) 0.000(3) 0.016(3) -0.005(3)
C69 0.055(4) 0.044(4) 0.031(3) 0.002(3) 0.017(3) -0.002(3)
C70 0.054(4) 0.036(3) 0.030(3) -0.007(3) 0.019(3) -0.007(3)
C71 0.040(4) 0.048(4) 0.032(3) -0.004(3) 0.012(3) -0.015(3)
C72 0.039(4) 0.048(4) 0.039(4) -0.002(3) 0.020(3) -0.007(3)
C73 0.039(4) 0.041(3) 0.035(4) 0.012(3) 0.005(3) 0.010(3)
C74 0.042(4) 0.052(4) 0.061(5) -0.005(3) 0.013(4) 0.020(3)
#==============================================================================
_computing_data_collection 'PROCESS-AUTO'
_computing_cell_refinement 'PROCESS-AUTO'
_computing_data_reduction 'CrystalStructure'
_computing_structure_solution 'DirectMethod'
_computing_structure_refinement 'CRYSTALS'
_computing_publication_material 'CrystalStructure Ver. 2.00'
_computing_molecular_graphics 'ORTEP3'
#==============================================================================
# MOLECULAR GEOMETRY
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . Cu2 . 3.1239(9) yes
Cu1 . O1 . 1.989(4) yes
Cu1 . O2 . 2.261(4) yes
Cu1 . O3 . 1.917(4) yes
Cu1 . N1 . 2.038(5) yes
Cu1 . N2 . 2.040(5) yes
Cu2 . O1 . 1.980(4) yes
Cu2 . O3 . 2.105(4) yes
Cu2 . O4 . 1.985(4) yes
Cu2 . N3 . 2.034(4) yes
Cu2 . N4 . 2.094(5) yes
Cu3 . Cu4 . 3.1141(11) yes
Cu3 . O5 . 1.998(4) yes
Cu3 . O6 . 2.232(4) yes
Cu3 . O7 . 1.936(5) yes
Cu3 . N5 . 2.030(6) yes
Cu3 . N6 . 2.049(5) yes
Cu4 . O5 . 1.972(4) yes
Cu4 . O7 . 2.093(4) yes
Cu4 . O8 . 1.989(4) yes
Cu4 . N7 . 2.025(5) yes
Cu4 . N8 . 2.059(5) yes
Cl1 . O9 . 1.402(6) yes
Cl1 . O11 . 1.429(7) yes
Cl1 . O12 . 1.429(7) yes
Cl1 . O10 . 1.402(6) yes
Cl2 . O13 . 1.383(14) yes
Cl2 . O14 . 1.338(8) yes
Cl2 . O15 . 1.385(8) yes
Cl2 . O16 . 1.274(7) yes
O1 . C1 . 1.354(6) yes
O2 . C14 . 1.382(7) yes
O3 . C19 . 1.364(7) yes
O4 . C32 . 1.349(6) yes
O5 . C37 . 1.359(6) yes
O6 . C50 . 1.369(7) yes
O7 . C55 . 1.353(7) yes
O8 . C68 . 1.347(8) yes
O17 . C73 . 1.436(7) yes
O18 . C74 . 1.430(7) yes
N1 . C7 . 1.498(8) yes
N1 . C8 . 1.522(7) yes
N1 . C15 . 1.484(7) yes
N2 . C16 . 1.494(8) yes
N2 . C17 . 1.500(8) yes
N2 . C18 . 1.501(7) yes
N3 . C25 . 1.517(7) yes
N3 . C26 . 1.510(7) yes
N3 . C34 . 1.481(8) yes
N4 . C33 . 1.481(7) yes
N4 . C35 . 1.464(8) yes
N4 . C36 . 1.479(7) yes
N5 . C43 . 1.525(8) yes
N5 . C44 . 1.496(7) yes
N5 . C51 . 1.508(8) yes
N6 . C52 . 1.497(9) yes
N6 . C53 . 1.482(8) yes
N6 . C54 . 1.483(8) yes
N7 . C61 . 1.505(8) yes
N7 . C62 . 1.502(8) yes
N7 . C69 . 1.504(8) yes
N8 . C70 . 1.488(8) yes
N8 . C71 . 1.508(8) yes
N8 . C72 . 1.454(8) yes
C1 . C2 . 1.389(8) yes
C1 . C6 . 1.409(8) yes
C2 . C3 . 1.379(8) yes
C2 . H1 . 0.949 no
C3 . C4 . 1.376(9) yes
C3 . H2 . 0.948 no
C4 . C5 . 1.378(9) yes
C4 . H3 . 0.950 no
C5 . C6 . 1.412(8) yes
C5 . H4 . 0.948 no
C6 . C7 . 1.508(8) yes
C7 . H5 . 0.951 no
C7 . H6 . 0.949 no
C8 . C9 . 1.483(9) yes
C8 . H7 . 0.951 no
C8 . H8 . 0.950 no
C9 . C10 . 1.393(8) yes
C9 . C14 . 1.398(8) yes
C10 . C11 . 1.396(11) yes
C10 . H9 . 0.951(7) no
C11 . C12 . 1.395(11) yes
C11 . H10 . 0.948(7) no
C12 . C13 . 1.391(9) yes
C12 . H11 . 0.947 no
C13 . C14 . 1.404(9) yes
C13 . H12 . 0.949 no
C15 . C16 . 1.505(8) yes
C15 . H13 . 0.948 no
C15 . H14 . 0.950 no
C16 . H15 . 0.951 no
C16 . H16 . 0.949 no
C17 . H17 . 0.947 no
C17 . H18 . 0.948 no
C17 . H19 . 0.953 no
C18 . H20 . 0.948 no
C18 . H21 . 0.949 no
C18 . H22 . 0.952 no
C19 . C20 . 1.379(9) yes
C19 . C24 . 1.400(8) yes
C20 . C21 . 1.400(9) yes
C20 . H23 . 0.949 no
C21 . C22 . 1.37(1) yes
C21 . H24 . 0.954 no
C22 . C23 . 1.37(1) yes
C22 . H25 . 0.950 no
C23 . C24 . 1.416(8) yes
C23 . H26 . 0.950 no
C24 . C25 . 1.508(9) yes
C25 . H27 . 0.949 no
C25 . H28 . 0.951 no
C26 . C27 . 1.494(8) yes
C26 . H29 . 0.950 no
C26 . H30 . 0.946 no
C27 . C28 . 1.404(8) yes
C27 . C32 . 1.409(8) yes
C28 . C29 . 1.399(9) yes
C28 . H31 . 0.952 no
C29 . C30 . 1.375(9) yes
C29 . H32 . 0.953 no
C30 . C31 . 1.399(8) yes
C30 . H33 . 0.953 no
C31 . C32 . 1.388(8) yes
C31 . H34 . 0.952 no
C33 . C34 . 1.532(9) yes
C33 . H37 . 0.950 no
C33 . H38 . 0.949 no
C34 . H35 . 0.950 no
C34 . H36 . 0.952 no
C35 . H39 . 0.948 no
C35 . H40 . 0.950 no
C35 . H41 . 0.951 no
C36 . H42 . 0.952 no
C36 . H43 . 0.953 no
C36 . H44 . 0.945 no
C37 . C38 . 1.389(8) yes
C37 . C42 . 1.413(9) yes
C38 . C39 . 1.410(8) yes
C38 . H45 . 0.949 no
C39 . C40 . 1.39(1) yes
C39 . H46 . 0.951 no
C40 . C41 . 1.38(1) yes
C40 . H47 . 0.952 no
C41 . C42 . 1.391(8) yes
C41 . H48 . 0.950 no
C42 . C43 . 1.497(9) yes
C43 . H49 . 0.953 no
C43 . H50 . 0.948 no
C44 . C45 . 1.500(8) yes
C44 . H51 . 0.947 no
C44 . H52 . 0.951 no
C45 . C46 . 1.398(9) yes
C45 . C50 . 1.399(9) yes
C46 . C47 . 1.390(9) yes
C46 . H53 . 0.948 no
C47 . C48 . 1.389(11) yes
C47 . H54 . 0.949 no
C48 . C49 . 1.39(1) yes
C48 . H55 . 0.951 no
C49 . C50 . 1.382(8) yes
C49 . H56 . 0.949 no
C51 . C52 . 1.499(9) yes
C51 . H57 . 0.952 no
C51 . H58 . 0.948 no
C52 . H59 . 0.947 no
C52 . H60 . 0.952 no
C53 . H61 . 0.952 no
C53 . H62 . 0.951 no
C53 . H63 . 0.948 no
C54 . H64 . 0.950 no
C54 . H65 . 0.952 no
C54 . H66 . 0.952 no
C55 . C56 . 1.406(9) yes
C55 . C60 . 1.39(1) yes
C56 . C57 . 1.42(1) yes
C56 . H67 . 0.948 no
C57 . C58 . 1.357(12) yes
C57 . H68 . 0.951 no
C58 . C59 . 1.41(1) yes
C58 . H69 . 0.948 no
C59 . C60 . 1.385(8) yes
C59 . H70 . 0.946 no
C60 . C61 . 1.501(9) yes
C61 . H71 . 0.952 no
C61 . H72 . 0.949 no
C62 . C63 . 1.513(9) yes
C62 . H73 . 0.953 no
C62 . H74 . 0.948 no
C63 . C64 . 1.42(1) yes
C63 . C68 . 1.405(9) yes
C64 . C65 . 1.41(1) yes
C64 . H75 . 0.953 no
C65 . C66 . 1.392(11) yes
C65 . H76 . 0.952 no
C66 . C67 . 1.37(1) yes
C66 . H77 . 0.951 no
C67 . C68 . 1.400(9) yes
C67 . H78 . 0.949 no
C69 . C70 . 1.523(9) yes
C69 . H79 . 0.948 no
C69 . H80 . 0.951 no
C70 . H81 . 0.951 no
C70 . H82 . 0.948 no
C71 . H83 . 0.948 no
C71 . H84 . 0.949 no
C71 . H85 . 0.950 no
C72 . H86 . 0.949 no
C72 . H87 . 0.952 no
C72 . H88 . 0.948 no
C74 . H92 . 0.952 no
C74 . H93 . 0.943 no
C74 . H94 . 0.954 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu2 . Cu1 . O1 . 38.0(1) yes
Cu2 . Cu1 . O2 . 96.1(1) yes
O1 . Cu1 . O2 . 88.97(15) yes
Cu2 . Cu1 . O3 . 41.27(11) yes
O1 . Cu1 . O3 . 79.11(15) yes
O2 . Cu1 . O3 . 96.65(16) yes
Cu2 . Cu1 . N1 . 132.01(14) yes
O1 . Cu1 . N1 . 94.58(17) yes
O2 . Cu1 . N1 . 87.55(17) yes
O3 . Cu1 . N1 . 172.32(19) yes
Cu2 . Cu1 . N2 . 127.03(13) yes
O1 . Cu1 . N2 . 146.78(18) yes
O2 . Cu1 . N2 . 124.24(17) yes
O3 . Cu1 . N2 . 96.18(17) yes
N1 . Cu1 . N2 . 86.69(19) yes
Cu1 . Cu2 . O1 . 38.20(11) yes
Cu1 . Cu2 . O3 . 36.9(1) yes
O1 . Cu2 . O3 . 74.99(15) yes
Cu1 . Cu2 . O4 . 103.97(11) yes
O1 . Cu2 . O4 . 95.95(15) yes
O3 . Cu2 . O4 . 102.17(17) yes
Cu1 . Cu2 . N3 . 129.23(13) yes
O1 . Cu2 . N3 . 166.05(17) yes
O3 . Cu2 . N3 . 93.23(16) yes
O4 . Cu2 . N3 . 93.81(18) yes
Cu1 . Cu2 . N4 . 107.06(13) yes
O1 . Cu2 . N4 . 93.27(17) yes
O3 . Cu2 . N4 . 117.66(17) yes
O4 . Cu2 . N4 . 140.15(17) yes
N3 . Cu2 . N4 . 85.55(19) yes
Cu4 . Cu3 . O5 . 38.05(12) yes
Cu4 . Cu3 . O6 . 97.02(12) yes
O5 . Cu3 . O6 . 89.10(16) yes
Cu4 . Cu3 . O7 . 41.27(12) yes
O5 . Cu3 . O7 . 78.86(17) yes
O6 . Cu3 . O7 . 94.79(18) yes
Cu4 . Cu3 . N5 . 132.02(15) yes
O5 . Cu3 . N5 . 94.72(19) yes
O6 . Cu3 . N5 . 87.63(18) yes
O7 . Cu3 . N5 . 173.08(19) yes
Cu4 . Cu3 . N6 . 125.31(16) yes
O5 . Cu3 . N6 . 145.80(18) yes
O6 . Cu3 . N6 . 125.10(19) yes
O7 . Cu3 . N6 . 96.6(2) yes
N5 . Cu3 . N6 . 87.2(2) yes
Cu3 . Cu4 . O5 . 38.65(11) yes
Cu3 . Cu4 . O7 . 37.60(12) yes
O5 . Cu4 . O7 . 75.81(17) yes
Cu3 . Cu4 . O8 . 105.40(14) yes
O5 . Cu4 . O8 . 95.91(17) yes
O7 . Cu4 . O8 . 101.36(18) yes
Cu3 . Cu4 . N7 . 128.40(15) yes
O5 . Cu4 . N7 . 165.89(19) yes
O7 . Cu4 . N7 . 92.34(19) yes
O8 . Cu4 . N7 . 93.9(2) yes
Cu3 . Cu4 . N8 . 109.11(16) yes
O5 . Cu4 . N8 . 93.39(19) yes
O7 . Cu4 . N8 . 123.64(19) yes
O8 . Cu4 . N8 . 134.95(19) yes
N7 . Cu4 . N8 . 86.8(2) yes
O9 . Cl1 . O11 . 104.4(5) yes
O9 . Cl1 . O12 . 107.4(5) yes
O11 . Cl1 . O12 . 111.1(5) yes
O9 . Cl1 . O10 . 110.6(5) yes
O11 . Cl1 . O10 . 109.9(4) yes
O12 . Cl1 . O10 . 113.0(5) yes
O13 . Cl2 . O14 . 106.6(9) yes
O13 . Cl2 . O15 . 113.7(8) yes
O14 . Cl2 . O15 . 116.2(9) yes
O13 . Cl2 . O16 . 110.5(11) yes
O14 . Cl2 . O16 . 100.6(11) yes
O15 . Cl2 . O16 . 108.4(8) yes
Cu1 . O1 . Cu2 . 103.81(16) yes
Cu1 . O1 . C1 . 123.1(3) yes
Cu2 . O1 . C1 . 131.4(3) yes
Cu1 . O2 . C14 . 109.8(3) yes
Cu1 . O3 . Cu2 . 101.80(16) yes
Cu1 . O3 . C19 . 133.2(4) yes
Cu2 . O3 . C19 . 120.5(3) yes
Cu2 . O4 . C32 . 116.4(3) yes
Cu3 . O5 . Cu4 . 103.30(18) yes
Cu3 . O5 . C37 . 124.7(4) yes
Cu4 . O5 . C37 . 131.5(4) yes
Cu3 . O6 . C50 . 111.4(4) yes
Cu3 . O7 . Cu4 . 101.14(17) yes
Cu3 . O7 . C55 . 134.5(4) yes
Cu4 . O7 . C55 . 122.9(4) yes
Cu4 . O8 . C68 . 114.8(4) yes
Cu1 . N1 . C7 . 107.5(3) yes
Cu1 . N1 . C8 . 114.4(4) yes
C7 . N1 . C8 . 109.7(5) yes
Cu1 . N1 . C15 . 107.0(3) yes
C7 . N1 . C15 . 109.2(5) yes
C8 . N1 . C15 . 109.1(4) yes
Cu1 . N2 . C16 . 102.5(3) yes
Cu1 . N2 . C17 . 114.7(4) yes
C16 . N2 . C17 . 110.9(5) yes
Cu1 . N2 . C18 . 112.6(3) yes
C16 . N2 . C18 . 108.3(5) yes
C17 . N2 . C18 . 107.6(5) yes
Cu2 . N3 . C25 . 109.2(3) yes
Cu2 . N3 . C26 . 112.7(3) yes
C25 . N3 . C26 . 109.1(4) yes
Cu2 . N3 . C34 . 106.0(3) yes
C25 . N3 . C34 . 109.9(5) yes
C26 . N3 . C34 . 109.9(4) yes
Cu2 . N4 . C33 . 107.7(4) yes
Cu2 . N4 . C35 . 114.8(4) yes
C33 . N4 . C35 . 109.4(5) yes
Cu2 . N4 . C36 . 105.5(4) yes
C33 . N4 . C36 . 109.6(4) yes
C35 . N4 . C36 . 109.8(5) yes
Cu3 . N5 . C43 . 107.7(4) yes
Cu3 . N5 . C44 . 115.2(4) yes
C43 . N5 . C44 . 109.1(5) yes
Cu3 . N5 . C51 . 106.4(4) yes
C43 . N5 . C51 . 109.1(5) yes
C44 . N5 . C51 . 109.2(5) yes
Cu3 . N6 . C52 . 102.8(4) yes
Cu3 . N6 . C53 . 114.7(4) yes
C52 . N6 . C53 . 109.5(6) yes
Cu3 . N6 . C54 . 111.9(4) yes
C52 . N6 . C54 . 108.9(5) yes
C53 . N6 . C54 . 108.9(5) yes
Cu4 . N7 . C61 . 110.2(4) yes
Cu4 . N7 . C62 . 112.2(4) yes
C61 . N7 . C62 . 109.7(5) yes
Cu4 . N7 . C69 . 106.5(4) yes
C61 . N7 . C69 . 109.1(5) yes
C62 . N7 . C69 . 109.1(5) yes
Cu4 . N8 . C70 . 106.0(3) yes
Cu4 . N8 . C71 . 106.8(3) yes
C70 . N8 . C71 . 109.1(5) yes
Cu4 . N8 . C72 . 115.0(4) yes
C70 . N8 . C72 . 109.2(5) yes
C71 . N8 . C72 . 110.5(5) yes
O1 . C1 . C2 . 121.8(5) yes
O1 . C1 . C6 . 118.9(5) yes
C2 . C1 . C6 . 119.3(5) yes
C1 . C2 . C3 . 120.3(5) yes
C1 . C2 . H1 . 119.8 no
C3 . C2 . H1 . 119.9 no
C2 . C3 . C4 . 121.5(6) yes
C2 . C3 . H2 . 119.3 no
C4 . C3 . H2 . 119.2 no
C3 . C4 . C5 . 119.1(5) yes
C3 . C4 . H3 . 120.5 no
C5 . C4 . H3 . 120.4 no
C4 . C5 . C6 . 121.0(6) yes
C4 . C5 . H4 . 119.6 no
C6 . C5 . H4 . 119.4 no
C1 . C6 . C5 . 118.7(5) yes
C1 . C6 . C7 . 120.6(5) yes
C5 . C6 . C7 . 120.7(5) yes
N1 . C7 . C6 . 113.1(5) yes
N1 . C7 . H5 . 108.4 no
C6 . C7 . H5 . 108.6 no
N1 . C7 . H6 . 108.6 no
C6 . C7 . H6 . 108.5 no
H5 . C7 . H6 . 109.5 no
N1 . C8 . C9 . 113.9(5) yes
N1 . C8 . H7 . 108.3 no
C9 . C8 . H7 . 108.3 no
N1 . C8 . H8 . 108.4 no
C9 . C8 . H8 . 108.4 no
H7 . C8 . H8 . 109.4 no
C8 . C9 . C10 . 123.7(6) yes
C8 . C9 . C14 . 118.9(5) yes
C10 . C9 . C14 . 117.4(6) yes
C9 . C10 . C11 . 121.2(7) yes
C9 . C10 . H9 . 119.3 no
C11 . C10 . H9 . 119.5 no
C10 . C11 . C12 . 120.5(6) yes
C10 . C11 . H10 . 119.9 no
C12 . C11 . H10 . 119.6 no
C11 . C12 . C13 . 119.7(7) yes
C11 . C12 . H11 . 120.2 no
C13 . C12 . H11 . 120.2 no
C12 . C13 . C14 . 118.8(6) yes
C12 . C13 . H12 . 120.8 no
C14 . C13 . H12 . 120.4 no
O2 . C14 . C9 . 115.7(5) yes
O2 . C14 . C13 . 121.9(5) yes
C9 . C14 . C13 . 122.4(5) yes
N1 . C15 . C16 . 110.5(5) yes
N1 . C15 . H13 . 109.1 no
C16 . C15 . H13 . 109.3 no
N1 . C15 . H14 . 109.1 no
C16 . C15 . H14 . 109.3 no
H13 . C15 . H14 . 109.6 no
N2 . C16 . C15 . 108.5(5) yes
N2 . C16 . H15 . 109.5 no
C15 . C16 . H15 . 109.8 no
N2 . C16 . H16 . 109.5 no
C15 . C16 . H16 . 110.0 no
H15 . C16 . H16 . 109.5 no
N2 . C17 . H17 . 109.4 no
N2 . C17 . H18 . 109.5 no
H17 . C17 . H18 . 109.9 no
N2 . C17 . H19 . 109.2 no
H17 . C17 . H19 . 109.5 no
H18 . C17 . H19 . 109.4 no
N2 . C18 . H20 . 109.5 no
N2 . C18 . H21 . 109.4 no
H20 . C18 . H21 . 109.7 no
N2 . C18 . H22 . 109.3 no
H20 . C18 . H22 . 109.5 no
H21 . C18 . H22 . 109.4 no
O3 . C19 . C20 . 123.0(5) yes
O3 . C19 . C24 . 117.2(6) yes
C20 . C19 . C24 . 119.8(6) yes
C19 . C20 . C21 . 120.5(6) yes
C19 . C20 . H23 . 119.6 no
C21 . C20 . H23 . 119.9 no
C20 . C21 . C22 . 120.1(6) yes
C20 . C21 . H24 . 120.2 no
C22 . C21 . H24 . 119.8 no
C21 . C22 . C23 . 120.4(6) yes
C21 . C22 . H25 . 119.8 no
C23 . C22 . H25 . 119.9 no
C22 . C23 . C24 . 120.4(6) yes
C22 . C23 . H26 . 119.9 no
C24 . C23 . H26 . 119.8 no
C19 . C24 . C23 . 118.9(6) yes
C19 . C24 . C25 . 121.0(5) yes
C23 . C24 . C25 . 120.1(5) yes
N3 . C25 . C24 . 114.6(5) yes
N3 . C25 . H27 . 108.3 no
C24 . C25 . H27 . 108.1 no
N3 . C25 . H28 . 108.2 no
C24 . C25 . H28 . 108.1 no
H27 . C25 . H28 . 109.4 no
N3 . C26 . C27 . 113.3(5) yes
N3 . C26 . H29 . 108.3 no
C27 . C26 . H29 . 108.3 no
N3 . C26 . H30 . 108.6 no
C27 . C26 . H30 . 108.6 no
H29 . C26 . H30 . 109.7 no
C26 . C27 . C28 . 121.8(5) yes
C26 . C27 . C32 . 118.9(5) yes
C28 . C27 . C32 . 118.9(5) yes
C27 . C28 . C29 . 121.0(6) yes
C27 . C28 . H31 . 119.4 no
C29 . C28 . H31 . 119.6 no
C28 . C29 . C30 . 118.9(5) yes
C28 . C29 . H32 . 120.7 no
C30 . C29 . H32 . 120.5 no
C29 . C30 . C31 . 121.5(5) yes
C29 . C30 . H33 . 119.4 no
C31 . C30 . H33 . 119.1 no
C30 . C31 . C32 . 119.7(5) yes
C30 . C31 . H34 . 120.3 no
C32 . C31 . H34 . 120.0 no
O4 . C32 . C27 . 119.7(5) yes
O4 . C32 . C31 . 120.3(5) yes
C27 . C32 . C31 . 120.0(5) yes
N4 . C33 . C34 . 109.1(5) yes
N4 . C33 . H37 . 109.6 no
C34 . C33 . H37 . 109.5 no
N4 . C33 . H38 . 109.6 no
C34 . C33 . H38 . 109.5 no
H37 . C33 . H38 . 109.5 no
N3 . C34 . C33 . 110.2(5) yes
N3 . C34 . H35 . 109.2 no
C33 . C34 . H35 . 109.6 no
N3 . C34 . H36 . 109.1 no
C33 . C34 . H36 . 109.5 no
H35 . C34 . H36 . 109.3 no
N4 . C35 . H39 . 109.4 no
N4 . C35 . H40 . 109.4 no
H39 . C35 . H40 . 109.6 no
N4 . C35 . H41 . 109.4 no
H39 . C35 . H41 . 109.6 no
H40 . C35 . H41 . 109.4 no
N4 . C36 . H42 . 109.4 no
N4 . C36 . H43 . 109.3 no
H42 . C36 . H43 . 109.1 no
N4 . C36 . H44 . 109.6 no
H42 . C36 . H44 . 109.8 no
H43 . C36 . H44 . 109.7 no
O5 . C37 . C38 . 120.8(6) yes
O5 . C37 . C42 . 119.0(5) yes
C38 . C37 . C42 . 120.2(5) yes
C37 . C38 . C39 . 119.9(6) yes
C37 . C38 . H45 . 120.1 no
C39 . C38 . H45 . 120.1 no
C38 . C39 . C40 . 119.7(6) yes
C38 . C39 . H46 . 120.0 no
C40 . C39 . H46 . 120.3 no
C39 . C40 . C41 . 120.0(6) yes
C39 . C40 . H47 . 119.9 no
C41 . C40 . H47 . 120.1 no
C40 . C41 . C42 . 121.4(6) yes
C40 . C41 . H48 . 119.0 no
C42 . C41 . H48 . 119.6 no
C37 . C42 . C41 . 118.8(6) yes
C37 . C42 . C43 . 121.6(5) yes
C41 . C42 . C43 . 119.6(6) yes
N5 . C43 . C42 . 114.0(5) yes
N5 . C43 . H49 . 108.2 no
C42 . C43 . H49 . 108.3 no
N5 . C43 . H50 . 108.3 no
C42 . C43 . H50 . 108.5 no
H49 . C43 . H50 . 109.4 no
N5 . C44 . C45 . 112.8(5) yes
N5 . C44 . H51 . 108.7 no
C45 . C44 . H51 . 108.7 no
N5 . C44 . H52 . 108.3 no
C45 . C44 . H52 . 108.7 no
H51 . C44 . H52 . 109.6 no
C44 . C45 . C46 . 122.0(6) yes
C44 . C45 . C50 . 118.5(6) yes
C46 . C45 . C50 . 119.4(6) yes
C45 . C46 . C47 . 119.9(7) yes
C45 . C46 . H53 . 120.1 no
C47 . C46 . H53 . 120.0 no
C46 . C47 . C48 . 119.6(7) yes
C46 . C47 . H54 . 120.4 no
C48 . C47 . H54 . 120.0 no
C47 . C48 . C49 . 121.2(6) yes
C47 . C48 . H55 . 119.4 no
C49 . C48 . H55 . 119.4 no
C48 . C49 . C50 . 118.9(7) yes
C48 . C49 . H56 . 120.5 no
C50 . C49 . H56 . 120.7 no
O6 . C50 . C45 . 115.9(5) yes
O6 . C50 . C49 . 122.9(6) yes
C45 . C50 . C49 . 120.9(6) yes
N5 . C51 . C52 . 110.4(6) yes
N5 . C51 . H57 . 109.1 no
C52 . C51 . H57 . 109.3 no
N5 . C51 . H58 . 109.3 no
C52 . C51 . H58 . 109.4 no
H57 . C51 . H58 . 109.4 no
N6 . C52 . C51 . 108.6(5) yes
N6 . C52 . H59 . 109.9 no
C51 . C52 . H59 . 109.7 no
N6 . C52 . H60 . 109.6 no
C51 . C52 . H60 . 109.5 no
H59 . C52 . H60 . 109.6 no
N6 . C53 . H61 . 109.5 no
N6 . C53 . H62 . 109.5 no
H61 . C53 . H62 . 109.2 no
N6 . C53 . H63 . 109.6 no
H61 . C53 . H63 . 109.5 no
H62 . C53 . H63 . 109.5 no
N6 . C54 . H64 . 109.8 no
N6 . C54 . H65 . 109.6 no
H64 . C54 . H65 . 109.3 no
N6 . C54 . H66 . 109.6 no
H64 . C54 . H66 . 109.4 no
H65 . C54 . H66 . 109.2 no
O7 . C55 . C56 . 121.2(7) yes
O7 . C55 . C60 . 118.6(5) yes
C56 . C55 . C60 . 120.2(6) yes
C55 . C56 . C57 . 119.3(7) yes
C55 . C56 . H67 . 120.4 no
C57 . C56 . H67 . 120.4 no
C56 . C57 . C58 . 120.2(6) yes
C56 . C57 . H68 . 119.6 no
C58 . C57 . H68 . 120.2 no
C57 . C58 . C59 . 120.0(7) yes
C57 . C58 . H69 . 120.1 no
C59 . C58 . H69 . 119.9 no
C58 . C59 . C60 . 120.8(8) yes
C58 . C59 . H70 . 119.5 no
C60 . C59 . H70 . 119.7 no
C55 . C60 . C59 . 119.3(6) yes
C55 . C60 . C61 . 120.4(5) yes
C59 . C60 . C61 . 120.1(6) yes
N7 . C61 . C60 . 114.5(5) yes
N7 . C61 . H71 . 108.1 no
C60 . C61 . H71 . 108.2 no
N7 . C61 . H72 . 108.3 no
C60 . C61 . H72 . 108.3 no
H71 . C61 . H72 . 109.4 no
N7 . C62 . C63 . 112.2(5) yes
N7 . C62 . H73 . 108.7 no
C63 . C62 . H73 . 108.6 no
N7 . C62 . H74 . 109.1 no
C63 . C62 . H74 . 108.9 no
H73 . C62 . H74 . 109.3 no
C62 . C63 . C64 . 120.8(6) yes
C62 . C63 . C68 . 119.1(6) yes
C64 . C63 . C68 . 119.9(6) yes
C63 . C64 . C65 . 120.8(6) yes
C63 . C64 . H75 . 119.4 no
C65 . C64 . H75 . 119.8 no
C64 . C65 . C66 . 116.6(7) yes
C64 . C65 . H76 . 121.5 no
C66 . C65 . H76 . 121.9 no
C65 . C66 . C67 . 124.3(7) yes
C65 . C66 . H77 . 117.8 no
C67 . C66 . H77 . 117.9 no
C66 . C67 . C68 . 119.1(7) yes
C66 . C67 . H78 . 120.6 no
C68 . C67 . H78 . 120.4 no
O8 . C68 . C63 . 118.7(6) yes
O8 . C68 . C67 . 121.9(6) yes
C63 . C68 . C67 . 119.4(7) yes
N7 . C69 . C70 . 107.9(6) yes
N7 . C69 . H79 . 109.9 no
C70 . C69 . H79 . 109.8 no
N7 . C69 . H80 . 109.8 no
C70 . C69 . H80 . 109.7 no
H79 . C69 . H80 . 109.6 no
N8 . C70 . C69 . 110.4(5) yes
N8 . C70 . H81 . 109.3 no
C69 . C70 . H81 . 109.0 no
N8 . C70 . H82 . 109.5 no
C69 . C70 . H82 . 109.2 no
H81 . C70 . H82 . 109.5 no
N8 . C71 . H83 . 109.3 no
N8 . C71 . H84 . 109.3 no
H83 . C71 . H84 . 109.8 no
N8 . C71 . H85 . 109.2 no
H83 . C71 . H85 . 109.6 no
H84 . C71 . H85 . 109.6 no
N8 . C72 . H86 . 109.4 no
N8 . C72 . H87 . 109.3 no
H86 . C72 . H87 . 109.4 no
N8 . C72 . H88 . 109.4 no
H86 . C72 . H88 . 109.7 no
H87 . C72 . H88 . 109.5 no
O18 . C74 . H92 . 109.2 no
O18 . C74 . H93 . 109.8 no
H92 . C74 . H93 . 109.9 no
O18 . C74 . H94 . 109.2 no
H92 . C74 . H94 . 109.0 no
H93 . C74 . H94 . 109.7 no
#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one
# structure analysis in the CIF.
#==============================================================================
# End of CIF
#==============================================================================