#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329274.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_4329274
loop_
_publ_author_name
'George J. Sopasis'
'Angelos B. Canaj'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Manolis M. Antonakis'
'Spiros A. Pergantis'
'Constantinos J. Milios'
_publ_section_title
;
 Heptanuclear Heterometallic [Cu6Ln] Clusters: Trapping Lanthanides into
 Copper Cages with Artificial Amino Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5911
_journal_page_last               5918
_journal_paper_doi               10.1021/ic300538q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C30 H60 Cu6 Gd N9 O30, 1.5(C4 H10 O), 4.5(C H4 O), 1.125(H2 O)'
_chemical_formula_sum            'C40.5 H95.25 Cu6 Gd N9 O37.125'
_chemical_formula_weight         1841.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.929(6)
_cell_length_b                   19.929(6)
_cell_length_c                   13.308(4)
_cell_measurement_reflns_used    12620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.55
_cell_volume                     4577(2)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur PX with Onyx CCD'
_diffrn_measurement_method       /f
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16916
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a 
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0720P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3603
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300538q_si_001_06.cif
_cod_data_source_block           gis439a
_cod_original_formula_sum        'C40.50 H95.25 Cu6 Gd N9 O37.125'
_cod_database_code               4329274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.6667 0.3333 0.7500 0.01601(9) Uani 1 6 d S . .
Cu Cu 0.832704(19) 0.47083(2) 0.86717(3) 0.02408(11) Uani 1 1 d . . .
O1 O 0.77304(14) 0.46338(14) 0.7500 0.0204(5) Uani 1 2 d S . .
H1 H 0.7557 0.5026 0.7500 0.025 Uiso 1 2 calc SR . .
O11 O 0.76265(11) 0.35734(11) 0.87883(13) 0.0226(4) Uani 1 1 d . . .
O21 O 0.74151(14) 0.25160(13) 0.96381(17) 0.0435(6) Uani 1 1 d . . .
N11 N 0.89067(14) 0.45335(15) 0.97512(19) 0.0341(6) Uani 1 1 d . A .
H11A H 0.9361 0.4593 0.9493 0.041 Uiso 1 1 calc R . .
H11B H 0.9031 0.4900 1.0246 0.041 Uiso 1 1 calc R . .
C11 C 0.77803(19) 0.32213(18) 0.9486(2) 0.0342(7) Uani 1 1 d . A .
C21 C 0.8447(2) 0.3743(2) 1.0201(3) 0.0548(11) Uani 1 1 d . . .
C31 C 0.8878(7) 0.3408(8) 1.0595(7) 0.049(3) Uani 0.50 1 d P A 1
H31A H 0.9265 0.3768 1.1072 0.074 Uiso 0.50 1 calc PR A 1
H31B H 0.9139 0.3303 1.0045 0.074 Uiso 0.50 1 calc PR A 1
H31C H 0.8525 0.2922 1.0940 0.074 Uiso 0.50 1 calc PR A 1
C311 C 0.9070(7) 0.3392(8) 1.0136(8) 0.055(3) Uani 0.50 1 d P A 2
H31D H 0.9480 0.3652 1.0639 0.083 Uiso 0.50 1 calc PR A 2
H31E H 0.9302 0.3488 0.9464 0.083 Uiso 0.50 1 calc PR A 2
H31F H 0.8787 0.2833 1.0267 0.083 Uiso 0.50 1 calc PR A 2
C41 C 0.7975(8) 0.3880(9) 1.1194(12) 0.047(3) Uani 0.50 1 d P A 3
H41A H 0.7589 0.3376 1.1467 0.071 Uiso 0.50 1 calc PR A 3
H41B H 0.7716 0.4160 1.0962 0.071 Uiso 0.50 1 calc PR A 3
H41C H 0.8351 0.4182 1.1719 0.071 Uiso 0.50 1 calc PR A 3
C411 C 0.8191(9) 0.3717(9) 1.1142(11) 0.064(4) Uani 0.50 1 d P A 4
H41D H 0.7899 0.3177 1.1368 0.096 Uiso 0.50 1 calc PR A 4
H41E H 0.7854 0.3944 1.1155 0.096 Uiso 0.50 1 calc PR A 4
H41F H 0.8634 0.4011 1.1591 0.096 Uiso 0.50 1 calc PR A 4
O12 O 0.91525(12) 0.57537(12) 0.83520(17) 0.0332(5) Uani 1 1 d . . .
C12 C 0.9372(2) 0.6072(2) 0.7500 0.0333(10) Uani 1 2 d S . .
C22 C 0.9970(3) 0.6926(3) 0.7500 0.0511(14) Uani 1 2 d S . .
H22A H 0.9904 0.7169 0.8010 0.077 Uiso 1 1 d R . .
H22C H 1.0487 0.7004 0.7500 0.077 Uiso 1 2 d SR . .
O13 O 0.90990(15) 0.41727(17) 0.7500 0.0281(6) Uani 1 2 d S . .
N13 N 0.9816(2) 0.4540(2) 0.7500 0.0340(8) Uani 1 2 d S . .
O23 O 1.0107(5) 0.4599(5) 0.8451(6) 0.0383(16) Uani 0.50 1 d P . .
O33 O 1.0244(5) 0.4852(6) 0.8124(6) 0.051(2) Uani 0.50 1 d P . .
O1M O 0.7425(3) 0.5785(3) 0.7774(4) 0.056(2) Uani 0.50 1 d PD . 5
H1M H 0.6931 0.5514 0.7594 0.084 Uiso 0.50 1 d PR . 5
C1M C 0.7774(9) 0.6498(7) 0.7500 0.070(4) Uiso 0.50 2 d SPD . 5
H1M1 H 0.7945 0.6832 0.8096 0.105 Uiso 0.25 1 calc PR . 5
H1M2 H 0.7418 0.6600 0.7108 0.105 Uiso 0.25 1 calc PR . 5
H1M3 H 0.8224 0.6607 0.7087 0.105 Uiso 0.25 1 calc PR . 5
C2M C 0.7762(16) 0.6355(14) 0.6910(15) 0.104(8) Uiso 0.25 1 d PD . 5
H2M1 H 0.7607 0.6072 0.6271 0.157 Uiso 0.25 1 calc PR . 5
H2M2 H 0.8329 0.6640 0.6960 0.157 Uiso 0.25 1 calc PR . 5
H2M3 H 0.7569 0.6720 0.6940 0.157 Uiso 0.25 1 calc PR . 5
O1E O 0.7567(8) 0.0999(9) 0.2500 0.140(6) Uani 0.50 2 d SPD . 2
C1E C 0.7481(7) 0.1262(9) 0.1700(15) 0.230(19) Uani 0.50 1 d PD . 2
H1E1 H 0.7827 0.1831 0.1712 0.276 Uiso 0.50 1 calc PR . 2
H1E2 H 0.6942 0.1162 0.1678 0.276 Uiso 0.50 1 calc PR . 2
C2E C 0.7633(13) 0.0958(13) 0.0724(16) 0.34(3) Uani 0.50 1 d PD . 2
H2E1 H 0.7534 0.1204 0.0151 0.509 Uiso 0.50 1 calc PR . 2
H2E2 H 0.7290 0.0395 0.0687 0.509 Uiso 0.50 1 calc PR . 2
H2E3 H 0.8174 0.1078 0.0709 0.509 Uiso 0.50 1 calc PR . 2
O1S O 0.8113(12) 0.1269(12) 0.0978(14) 0.109(6) Uiso 0.25 1 d PD B 3
H1S H 0.7899 0.0813 0.1199 0.163 Uiso 0.25 1 calc PR B 3
C1S C 0.8234(19) 0.126(2) -0.0104(16) 0.119(10) Uiso 0.25 1 d PD B 3
H1S1 H 0.8188 0.1682 -0.0422 0.179 Uiso 0.25 1 calc PR B 3
H1S2 H 0.7844 0.0765 -0.0385 0.179 Uiso 0.25 1 calc PR B 3
H1S3 H 0.8753 0.1340 -0.0230 0.179 Uiso 0.25 1 calc PR B 3
O1W O 0.930(3) 0.087(3) 0.2500 0.166(14) Uiso 0.25 2 d SP . .
O2W O 0.874(4) 0.037(4) 0.2500 0.14(2) Uiso 0.125 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O1 Gd O1 120.001(1) 3_665 .
O1 Gd O1 120.001(1) 3_665 2_655
O1 Gd O1 120.0 . 2_655
O1 Gd O11 66.60(6) 3_665 3_665
O1 Gd O11 135.02(5) . 3_665
O1 Gd O11 71.94(6) 2_655 3_665
O1 Gd O11 66.60(6) 3_665 12_667
O1 Gd O11 135.02(5) . 12_667
O1 Gd O11 71.94(6) 2_655 12_667
O11 Gd O11 89.68(9) 3_665 12_667
O1 Gd O11 71.93(6) 3_665 .
O1 Gd O11 66.60(6) . .
O1 Gd O11 135.02(5) 2_655 .
O11 Gd O11 75.77(7) 3_665 .
O11 Gd O11 138.47(3) 12_667 .
O1 Gd O11 71.94(6) 3_665 10_557
O1 Gd O11 66.60(6) . 10_557
O1 Gd O11 135.02(5) 2_655 10_557
O11 Gd O11 138.47(3) 3_665 10_557
O11 Gd O11 75.77(7) 12_667 10_557
O11 Gd O11 89.68(9) . 10_557
O1 Gd O11 135.02(5) 3_665 2_655
O1 Gd O11 71.93(6) . 2_655
O1 Gd O11 66.60(6) 2_655 2_655
O11 Gd O11 75.77(7) 3_665 2_655
O11 Gd O11 138.47(4) 12_667 2_655
O11 Gd O11 75.77(7) . 2_655
O11 Gd O11 138.47(4) 10_557 2_655
O1 Gd O11 135.02(5) 3_665 11_657
O1 Gd O11 71.93(6) . 11_657
O1 Gd O11 66.59(6) 2_655 11_657
O11 Gd O11 138.47(3) 3_665 11_657
O11 Gd O11 75.77(7) 12_667 11_657
O11 Gd O11 138.47(4) . 11_657
O11 Gd O11 75.77(7) 10_557 11_657
O11 Gd O11 89.68(9) 2_655 11_657
O1 Gd Cu 99.71(5) 3_665 .
O1 Gd Cu 32.62(3) . .
O1 Gd Cu 132.34(5) 2_655 .
O11 Gd Cu 105.15(5) 3_665 .
O11 Gd Cu 154.27(5) 12_667 .
O11 Gd Cu 34.36(5) . .
O11 Gd Cu 79.28(5) 10_557 .
O11 Gd Cu 66.73(5) 2_655 .
O11 Gd Cu 104.15(5) 11_657 .
O1 Gd Cu 32.62(3) 3_665 3_665
O1 Gd Cu 132.34(5) . 3_665
O1 Gd Cu 99.71(5) 2_655 3_665
O11 Gd Cu 34.36(5) 3_665 3_665
O11 Gd Cu 79.28(5) 12_667 3_665
O11 Gd Cu 66.73(5) . 3_665
O11 Gd Cu 104.15(5) 10_557 3_665
O11 Gd Cu 105.15(5) 2_655 3_665
O11 Gd Cu 154.27(5) 11_657 3_665
Cu Gd Cu 101.041(14) . 3_665
O1 Gd Cu 32.62(3) 3_665 12_667
O1 Gd Cu 132.34(5) . 12_667
O1 Gd Cu 99.71(5) 2_655 12_667
O11 Gd Cu 79.28(5) 3_665 12_667
O11 Gd Cu 34.36(5) 12_667 12_667
O11 Gd Cu 104.15(5) . 12_667
O11 Gd Cu 66.73(5) 10_557 12_667
O11 Gd Cu 154.27(5) 2_655 12_667
O11 Gd Cu 105.15(5) 11_657 12_667
Cu Gd Cu 127.074(6) . 12_667
Cu Gd Cu 53.94(2) 3_665 12_667
O1 Cu O12 93.69(10) . .
O1 Cu N11 165.49(11) . .
O12 Cu N11 95.25(10) . .
O1 Cu O11 85.40(9) . .
O12 Cu O11 166.61(9) . .
N11 Cu O11 83.26(9) . .
O1 Cu O21 89.52(9) . 2_655
O12 Cu O21 104.00(9) . 2_655
N11 Cu O21 99.35(10) . 2_655
O11 Cu O21 89.36(8) . 2_655
O1 Cu Gd 42.14(7) . .
O12 Cu Gd 135.59(7) . .
N11 Cu Gd 127.04(8) . .
O11 Cu Gd 43.80(5) . .
O21 Cu Gd 83.89(6) 2_655 .
Cu O1 Cu 108.52(12) . 10_557
Cu O1 Gd 105.24(8) . .
Cu O1 Gd 105.24(8) 10_557 .
Cu O1 H1 112.4 . .
Cu O1 H1 112.4 10_557 .
Gd O1 H1 112.4 . .
C11 O11 Cu 116.98(18) . .
C11 O11 Gd 141.08(19) . .
Cu O11 Gd 101.84(8) . .
C11 O21 Cu 122.97(19) . 3_665
C21 N11 Cu 111.83(19) . .
C21 N11 H11A 109.3 . .
Cu N11 H11A 109.3 . .
C21 N11 H11B 109.3 . .
Cu N11 H11B 109.3 . .
H11A N11 H11B 107.9 . .
O21 C11 O11 124.9(3) . .
O21 C11 C21 119.0(3) . .
O11 C11 C21 115.9(3) . .
C411 C21 C31 86.8(8) . .
C411 C21 N11 115.7(7) . .
C31 C21 N11 116.5(6) . .
C411 C21 C11 111.5(7) . .
C31 C21 C11 115.5(6) . .
N11 C21 C11 109.3(3) . .
C411 C21 C311 111.9(7) . .
N11 C21 C311 103.0(5) . .
C11 C21 C311 104.6(5) . .
C31 C21 C41 107.3(6) . .
N11 C21 C41 103.6(6) . .
C11 C21 C41 103.1(6) . .
C311 C21 C41 132.2(6) . .
C21 C31 H31A 109.5 . .
C21 C31 H31B 109.5 . .
C21 C31 H31C 109.5 . .
C21 C311 H31D 109.5 . .
C21 C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C21 C311 H31F 109.5 . .
H31D C311 H31F 109.5 . .
H31E C311 H31F 109.5 . .
C21 C41 H41A 109.5 . .
C21 C41 H41B 109.5 . .
C21 C41 H41C 109.5 . .
C21 C411 H41D 109.5 . .
C21 C411 H41E 109.5 . .
C21 C411 H41F 109.5 . .
C12 O12 Cu 128.8(2) . .
O12 C12 O12 127.2(4) 10_557 .
O12 C12 C22 116.38(19) 10_557 .
O12 C12 C22 116.38(19) . .
C12 C22 H22A 111.6 . .
C12 C22 H22C 111.0 . .
H22A C22 H22C 110.8 . .
O33 N13 O33 94.7(8) . 10_557
O33 N13 O13 131.1(5) . .
O33 N13 O13 131.1(5) 10_557 .
O33 N13 O23 117.3(5) . 10_557
O13 N13 O23 111.4(3) . 10_557
O33 N13 O23 117.3(5) 10_557 .
O13 N13 O23 111.4(3) . .
O23 N13 O23 134.4(7) 10_557 .
O33 O23 N13 54.2(14) . .
O23 O33 N13 99.6(17) . .
O23 O33 O33 135.0(17) . 10_557
O1M O1M C2M 113.1(14) 10_557 10_557
O1M O1M C1M 73.5(3) 10_557 10_557
O1M O1M C1M 73.5(3) 10_557 .
C2M O1M C2M 72(2) 10_557 .
O1M O1M H1M 74.4 10_557 .
C2M O1M H1M 131.7 10_557 .
C1M O1M H1M 114.7 10_557 .
C1M O1M H1M 114.7 . .
C2M O1M H1M 101.1 . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
O1M C2M H2M1 109.5 . .
O1M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O1M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
C1E O1E C1E 119(2) . 10_556
O1E C1E C2E 117.8(15) . .
O1E C1E H1E1 107.9 . .
C2E C1E H1E1 107.9 . .
O1E C1E H1E2 107.9 . .
C2E C1E H1E2 107.9 . .
H1E1 C1E H1E2 107.2 . .
C1E C2E H2E1 109.5 . .
C1E C2E H2E2 109.5 . .
H2E1 C2E H2E2 109.5 . .
C1E C2E H2E3 109.5 . .
H2E1 C2E H2E3 109.5 . .
H2E2 C2E H2E3 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd O1 2.391(3) 3_665
Gd O1 2.391(3) .
Gd O1 2.391(3) 2_655
Gd O11 2.4314(18) 3_665
Gd O11 2.4315(18) 12_667
Gd O11 2.4315(18) .
Gd O11 2.4315(18) 10_557
Gd O11 2.4315(18) 2_655
Gd O11 2.4315(18) 11_657
Gd Cu 3.4383(9) .
Gd Cu 3.4383(9) 3_665
Gd Cu 3.4384(9) 12_667
Cu O1 1.9211(15) .
Cu O12 1.950(2) .
Cu N11 1.980(3) .
Cu O11 1.983(2) .
Cu O21 2.293(2) 2_655
O1 Cu 1.9211(15) 10_557
O1 H1 1.0000 .
O11 C11 1.289(3) .
O21 C11 1.234(4) .
O21 Cu 2.294(2) 3_665
N11 C21 1.496(5) .
N11 H11A 0.9200 .
N11 H11B 0.9200 .
C11 C21 1.540(4) .
C21 C411 1.345(15) .
C21 C31 1.424(11) .
C21 C311 1.705(12) .
C21 C41 1.723(14) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
C311 H31F 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C411 H41D 0.9800 .
C411 H41E 0.9800 .
C411 H41F 0.9800 .
O12 C12 1.266(3) .
C12 O12 1.266(3) 10_557
C12 C22 1.513(6) .
C22 H22A 0.8808 .
C22 H22C 0.9632 .
O13 N13 1.237(4) .
N13 O33 1.129(10) .
N13 O33 1.129(10) 10_557
N13 O23 1.373(8) 10_557
N13 O23 1.373(8) .
O23 O33 0.617(9) .
O33 O33 1.661(16) 10_557
O1M O1M 0.729(12) 10_557
O1M C2M 1.07(2) 10_557
O1M C1M 1.284(12) 10_557
O1M C1M 1.284(12) .
O1M C2M 1.517(16) .
O1M H1M 0.8883 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O1E C1E 1.237(14) .
O1E C1E 1.237(14) 10_556
C1E C2E 1.526(19) .
C1E H1E1 0.9900 .
C1E H1E2 0.9900 .
C2E H2E1 0.9800 .
C2E H2E2 0.9800 .
C2E H2E3 0.9800 .
O1S C1S 1.461(17) .
O1S H1S 0.8400 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
O1W O2W 1.07(7) .
