#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:36:11 +0100 (vie 25 de mar de 2016) $
#$Revision: 180087 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/33/7053367.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_7053367
loop_
_publ_author_name
'Adarsh, N. N.'
'Tocher, Derek A.'
'Ribas, Joan'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Metalla-macro-tricyclic cryptands: anion encapsulation and selective
 separation of sulfate via in situ crystallization
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2458
_journal_paper_doi               10.1039/b9nj00556k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C72 H92 Cu2 N16 O34 S2'
_chemical_formula_weight         1916.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.703(3)
_cell_angle_beta                 99.287(3)
_cell_angle_gamma                112.473(3)
_cell_formula_units_Z            1
_cell_length_a                   12.874(3)
_cell_length_b                   13.211(3)
_cell_length_c                   14.871(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2179.4(9)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'MERCURY 2.3, ORTEP3V2'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12647
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9632
_exptl_absorpt_correction_T_min  0.8335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0457
_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)+(0.0816P)²+1.5684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3285
_reflns_number_total             4062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00556k.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.58298(5) 0.82831(5) 0.74907(4) 0.0271(3) Uani 1 1 d .
S S 0.27902(11) 0.01060(11) 0.86062(9) 0.0264(4) Uani 1 1 d .
N1 N 0.5907(4) 0.9570(3) 0.6941(3) 0.0272(11) Uani 1 1 d .
C2 C 0.6743(5) 0.9990(4) 0.6515(4) 0.0296(14) Uani 1 1 d .
H2 H 0.7294 0.9698 0.6486 0.035 Uiso 1 1 calc R
C3 C 0.6802(5) 1.0851(5) 0.6117(4) 0.0340(14) Uani 1 1 d .
H3 H 0.7390 1.1130 0.5825 0.041 Uiso 1 1 calc R
C4 C 0.5992(5) 1.1298(5) 0.6150(4) 0.0311(14) Uani 1 1 d .
H4 H 0.6026 1.1875 0.5883 0.037 Uiso 1 1 calc R
C5 C 0.5131(5) 1.0864(4) 0.6590(4) 0.0264(13) Uani 1 1 d .
C6 C 0.5122(4) 0.9996(4) 0.6972(3) 0.0244(13) Uani 1 1 d .
H6 H 0.4539 0.9699 0.7263 0.029 Uiso 1 1 calc R
N7 N 0.4295(4) 1.1276(4) 0.6724(3) 0.0285(11) Uani 1 1 d .
H7 H 0.3905 1.1054 0.7116 0.034 Uiso 1 1 calc R
C8 C 0.4033(5) 1.1986(5) 0.6305(4) 0.0297(14) Uani 1 1 d .
O9 O 0.4417(3) 1.2219(3) 0.5630(3) 0.0342(9) Uani 1 1 d .
C10 C 0.3370(4) 1.2555(4) 0.6744(4) 0.0239(13) Uani 1 1 d .
C11 C 0.2684(5) 1.2909(5) 0.6188(4) 0.0315(14) Uani 1 1 d .
H11 H 0.2557 1.2686 0.5523 0.038 Uiso 1 1 calc R
C12 C 0.2198(5) 1.3582(5) 0.6612(4) 0.0356(15) Uani 1 1 d .
H12 H 0.1709 1.3778 0.6231 0.043 Uiso 1 1 calc R
C13 C 0.2426(5) 1.3971(5) 0.7602(4) 0.0352(15) Uani 1 1 d .
H13 H 0.2131 1.4467 0.7888 0.042 Uiso 1 1 calc R
C14 C 0.3088(4) 1.3627(4) 0.8163(4) 0.0247(13) Uani 1 1 d .
C15 C 0.3548(4) 1.2899(4) 0.7743(4) 0.0235(13) Uani 1 1 d .
H15 H 0.3972 1.2643 0.8124 0.028 Uiso 1 1 calc R
C16 C 0.3410(4) 1.4150(5) 0.9239(4) 0.0260(13) Uani 1 1 d .
O17 O 0.3613(3) 1.5178(3) 0.9603(2) 0.0324(9) Uani 1 1 d .
N18 N 0.3490(3) 1.3450(3) 0.9747(3) 0.0241(11) Uani 1 1 d .
H18 H 0.3358 1.2761 0.9420 0.029 Uiso 1 1 calc R
C19 C 0.3764(4) 1.3724(4) 1.0745(4) 0.0235(13) Uani 1 1 d .
C20 C 0.3857(4) 1.4728(5) 1.1393(4) 0.0288(14) Uani 1 1 d .
H20 H 0.3723 1.5285 1.1178 0.035 Uiso 1 1 calc R
C21 C 0.4154(4) 1.4873(5) 1.2365(4) 0.0321(14) Uani 1 1 d .
H21 H 0.4232 1.5542 1.2811 0.039 Uiso 1 1 calc R
C22 C 0.4336(4) 1.4046(5) 1.2682(4) 0.0310(14) Uani 1 1 d .
H22 H 0.4557 1.4176 1.3341 0.037 Uiso 1 1 calc R
N23 N 0.4202(3) 1.3045(4) 1.2062(3) 0.0276(11) Uani 1 1 d .
C24 C 0.3920(4) 1.2910(4) 1.1118(4) 0.0258(13) Uani 1 1 d .
H24 H 0.3822 1.2222 1.0685 0.031 Uiso 1 1 calc R
N25 N 0.4103(3) 0.7373(3) 0.6778(3) 0.0249(11) Uani 1 1 d .
C26 C 0.3712(5) 0.7222(4) 0.5846(4) 0.0310(14) Uani 1 1 d .
H26 H 0.4252 0.7483 0.5508 0.037 Uiso 1 1 calc R
C27 C 0.2543(5) 0.6694(5) 0.5371(4) 0.0364(15) Uani 1 1 d .
H27 H 0.2302 0.6615 0.4724 0.044 Uiso 1 1 calc R
C28 C 0.1721(5) 0.6278(5) 0.5846(4) 0.0333(14) Uani 1 1 d .
H28 H 0.0924 0.5922 0.5532 0.040 Uiso 1 1 calc R
C29 C 0.2127(5) 0.6410(4) 0.6809(4) 0.0285(14) Uani 1 1 d .
C30 C 0.3322(4) 0.6971(4) 0.7247(4) 0.0250(13) Uani 1 1 d .
H30 H 0.3591 0.7070 0.7896 0.030 Uiso 1 1 calc R
N31 N 0.1372(4) 0.6035(3) 0.7378(3) 0.0272(11) Uani 1 1 d .
H31 H 0.1601 0.6441 0.7979 0.033 Uiso 1 1 calc R
C32 C 0.0300(4) 0.5076(5) 0.7055(4) 0.0292(14) Uani 1 1 d .
O33 O -0.0080(3) 0.4394(3) 0.6238(3) 0.0305(9) Uani 1 1 d .
C34 C -0.0320(4) 0.4956(4) 0.7818(4) 0.0248(13) Uani 1 1 d .
C35 C -0.1050(4) 0.3860(5) 0.7812(4) 0.0315(14) Uani 1 1 d .
H35 H -0.1171 0.3205 0.7323 0.038 Uiso 1 1 calc R
C36 C -0.1606(5) 0.3742(5) 0.8546(4) 0.0406(16) Uani 1 1 d .
H36 H -0.2107 0.3010 0.8537 0.049 Uiso 1 1 calc R
C37 C -0.1401(5) 0.4726(5) 0.9287(4) 0.0355(15) Uani 1 1 d .
H37 H -0.1753 0.4650 0.9783 0.043 Uiso 1 1 calc R
C38 C -0.0680(4) 0.5813(5) 0.9290(4) 0.0293(14) Uani 1 1 d .
C39 C -0.0179(4) 0.5913(4) 0.8531(4) 0.0249(13) Uani 1 1 d .
H39 H 0.0261 0.6647 0.8508 0.030 Uiso 1 1 calc R
C40 C -0.0435(5) 0.6868(5) 1.0103(4) 0.0344(15) Uani 1 1 d .
O41 O -0.1063(3) 0.6872(3) 1.0628(3) 0.0421(10) Uani 1 1 d .
N42 N 0.0557(4) 0.7824(4) 1.0195(3) 0.0332(12) Uani 1 1 d .
H42 H 0.1019 0.7721 0.9863 0.040 Uiso 1 1 calc R
C43 C 0.0881(5) 0.8953(5) 1.0783(4) 0.0282(14) Uani 1 1 d .
C44 C 0.0083(5) 0.9398(5) 1.0916(4) 0.0353(15) Uani 1 1 d .
H44 H -0.0716 0.8932 1.0643 0.042 Uiso 1 1 calc R
C45 C 0.0498(5) 1.0555(5) 1.1463(4) 0.0382(15) Uani 1 1 d .
H45 H -0.0019 1.0879 1.1555 0.046 Uiso 1 1 calc R
C46 C 0.1694(5) 1.1220(5) 1.1871(4) 0.0308(14) Uani 1 1 d .
H46 H 0.1969 1.1995 1.2235 0.037 Uiso 1 1 calc R
N47 N 0.2462(4) 1.0785(4) 1.1759(3) 0.0251(11) Uani 1 1 d .
C48 C 0.2060(5) 0.9673(5) 1.1225(4) 0.0289(14) Uani 1 1 d .
H48 H 0.2596 0.9370 1.1146 0.035 Uiso 1 1 calc R
O49 O 0.5313(3) 0.9180(3) 0.8860(3) 0.0308(9) Uani 1 1 d D
O50 O 0.6367(4) 0.7441(3) 0.6069(3) 0.0334(9) Uani 1 1 d D
O51 O 0.2502(3) 0.1045(3) 0.9007(2) 0.0336(9) Uani 1 1 d .
O52 O 0.2417(3) 0.7537(3) 0.9385(2) 0.0349(9) Uani 1 1 d .
O53 O 0.2778(3) -0.0011(3) 0.7588(3) 0.0491(11) Uani 1 1 d .
O54 O 0.4171(3) 1.7486(3) 1.0654(3) 0.0438(10) Uani 1 1 d .
O55 O 0.4005(3) 0.0409(4) 0.9150(3) 0.0523(11) Uani 1 1 d .
O56 O 0.1974(3) -0.0976(3) 0.8649(3) 0.0540(12) Uani 1 1 d .
H49A H 0.559(5) 0.924(5) 0.9402(16) 0.04(2) Uiso 1 1 d D
H49B H 0.486(3) 0.945(4) 0.882(4) 0.026(18) Uiso 1 1 d D
H50A H 0.692(3) 0.731(5) 0.602(4) 0.05(2) Uiso 1 1 d D
H50B H 0.611(4) 0.745(4) 0.5545(17) 0.032(18) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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'
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
N23 Cu1 N47 89.60(17) 2_677 2_677
N23 Cu1 N25 90.48(16) 2_677 .
N47 Cu1 N25 178.08(17) 2_677 .
N23 Cu1 N1 175.04(18) 2_677 .
N47 Cu1 N1 90.22(17) 2_677 .
N25 Cu1 N1 89.86(16) . .
N23 Cu1 O49 94.48(16) 2_677 .
N47 Cu1 O49 89.13(15) 2_677 .
N25 Cu1 O49 88.95(15) . .
N1 Cu1 O49 90.47(16) . .
O56 S O51 111.4(2) . .
O56 S O53 109.1(2) . .
O51 S O53 109.7(2) . .
O56 S O55 110.8(2) . .
O51 S O55 108.5(2) . .
O53 S O55 107.3(2) . .
C6 N1 C2 118.5(5) . .
C6 N1 Cu1 121.4(4) . .
C2 N1 Cu1 120.0(4) . .
N1 C2 C3 121.2(5) . .
N1 C2 H2 119.4 . .
C3 C2 H2 119.4 . .
C4 C3 C2 120.4(5) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 118.3(5) . .
C3 C4 H4 120.9 . .
C5 C4 H4 120.9 . .
C4 C5 C6 118.2(5) . .
C4 C5 N7 124.6(5) . .
C6 C5 N7 117.1(5) . .
N1 C6 C5 123.3(5) . .
N1 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C8 N7 C5 127.1(5) . .
C8 N7 H7 116.4 . .
C5 N7 H7 116.4 . .
O9 C8 N7 121.3(5) . .
O9 C8 C10 121.4(5) . .
N7 C8 C10 117.1(5) . .
C11 C10 C15 118.8(5) . .
C11 C10 C8 120.0(5) . .
C15 C10 C8 120.5(5) . .
C12 C11 C10 120.5(5) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 120.5(5) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 120.0(5) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.4(5) . .
C13 C14 C16 118.5(5) . .
C15 C14 C16 120.7(5) . .
C14 C15 C10 119.6(5) . .
C14 C15 H15 120.2 . .
C10 C15 H15 120.2 . .
O17 C16 N18 124.4(5) . .
O17 C16 C14 119.6(5) . .
N18 C16 C14 115.9(5) . .
C16 N18 C19 126.9(4) . .
C16 N18 H18 116.5 . .
C19 N18 H18 116.5 . .
C24 C19 N18 116.9(5) . .
C24 C19 C20 117.5(5) . .
N18 C19 C20 125.5(5) . .
C21 C20 C19 118.1(5) . .
C21 C20 H20 120.9 . .
C19 C20 H20 120.9 . .
C22 C21 C20 120.9(5) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
N23 C22 C21 121.8(5) . .
N23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C24 N23 C22 117.1(5) . .
C24 N23 Cu1 120.7(4) . 2_677
C22 N23 Cu1 121.5(4) . 2_677
N23 C24 C19 124.4(5) . .
N23 C24 H24 117.8 . .
C19 C24 H24 117.8 . .
C30 N25 C26 118.3(4) . .
C30 N25 Cu1 120.4(3) . .
C26 N25 Cu1 121.2(4) . .
N25 C26 C27 122.1(5) . .
N25 C26 H26 118.9 . .
C27 C26 H26 118.9 . .
C26 C27 C28 120.4(5) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C29 117.6(5) . .
C27 C28 H28 121.2 . .
C29 C28 H28 121.2 . .
C30 C29 C28 118.8(5) . .
C30 C29 N31 118.2(5) . .
C28 C29 N31 123.0(5) . .
N25 C30 C29 122.8(5) . .
N25 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
C32 N31 C29 125.8(4) . .
C32 N31 H31 117.1 . .
C29 N31 H31 117.1 . .
O33 C32 N31 123.0(5) . .
O33 C32 C34 124.2(5) . .
N31 C32 C34 112.8(5) . .
C39 C34 C35 119.1(5) . .
C39 C34 C32 121.1(5) . .
C35 C34 C32 119.8(5) . .
C34 C35 C36 120.0(5) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 119.6(5) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C38 C37 C36 120.2(5) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 119.1(5) . .
C37 C38 C40 120.1(5) . .
C39 C38 C40 120.7(5) . .
C34 C39 C38 121.7(5) . .
C34 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
O41 C40 N42 123.2(5) . .
O41 C40 C38 122.8(5) . .
N42 C40 C38 114.0(5) . .
C40 N42 C43 125.3(5) . .
C40 N42 H42 117.3 . .
C43 N42 H42 117.3 . .
C44 C43 C48 118.5(5) . .
C44 C43 N42 123.0(5) . .
C48 C43 N42 118.4(5) . .
C43 C44 C45 118.7(5) . .
C43 C44 H44 120.6 . .
C45 C44 H44 120.6 . .
C46 C45 C44 119.1(5) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
N47 C46 C45 122.2(5) . .
N47 C46 H46 118.9 . .
C45 C46 H46 118.9 . .
C46 N47 C48 118.6(4) . .
C46 N47 Cu1 120.8(4) . 2_677
C48 N47 Cu1 120.2(4) . 2_677
N47 C48 C43 122.9(5) . .
N47 C48 H48 118.6 . .
C43 C48 H48 118.6 . .
Cu1 O49 H49A 123(4) . .
Cu1 O49 H49B 124(4) . .
H49A O49 H49B 113(6) . .
H50A O50 H50B 104(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N23 2.008(4) 2_677
Cu1 N47 2.021(4) 2_677
Cu1 N25 2.025(4) .
Cu1 N1 2.031(4) .
Cu1 O49 2.427(4) .
S O56 1.438(4) .
S O51 1.451(4) .
S O53 1.482(4) .
S O55 1.490(4) .
N1 C6 1.333(6) .
N1 C2 1.342(6) .
C2 C3 1.384(7) .
C2 H2 0.9300 .
C3 C4 1.382(7) .
C3 H3 0.9300 .
C4 C5 1.383(7) .
C4 H4 0.9300 .
C5 C6 1.391(7) .
C5 N7 1.400(6) .
C6 H6 0.9300 .
N7 C8 1.354(6) .
N7 H7 0.8600 .
C8 O9 1.239(6) .
C8 C10 1.469(7) .
C10 C11 1.395(7) .
C10 C15 1.398(7) .
C11 C12 1.366(7) .
C11 H11 0.9300 .
C12 C13 1.380(7) .
C12 H12 0.9300 .
C13 C14 1.370(7) .
C13 H13 0.9300 .
C14 C15 1.391(7) .
C14 C16 1.501(7) .
C15 H15 0.9300 .
C16 O17 1.242(6) .
C16 N18 1.346(6) .
N18 C19 1.392(6) .
N18 H18 0.8600 .
C19 C24 1.385(7) .
C19 C20 1.392(7) .
C20 C21 1.380(7) .
C20 H20 0.9300 .
C21 C22 1.369(7) .
C21 H21 0.9300 .
C22 N23 1.350(6) .
C22 H22 0.9300 .
N23 C24 1.342(6) .
N23 Cu1 2.008(4) 2_677
C24 H24 0.9300 .
N25 C30 1.332(6) .
N25 C26 1.335(6) .
C26 C27 1.368(7) .
C26 H26 0.9300 .
C27 C28 1.379(7) .
C27 H27 0.9300 .
C28 C29 1.388(7) .
C28 H28 0.9300 .
C29 C30 1.385(7) .
C29 N31 1.416(6) .
C30 H30 0.9300 .
N31 C32 1.379(6) .
N31 H31 0.8600 .
C32 O33 1.216(6) .
C32 C34 1.493(7) .
C34 C39 1.373(7) .
C34 C35 1.390(7) .
C35 C36 1.405(7) .
C35 H35 0.9300 .
C36 C37 1.394(8) .
C36 H36 0.9300 .
C37 C38 1.379(7) .
C37 H37 0.9300 .
C38 C39 1.395(7) .
C38 C40 1.499(8) .
C39 H39 0.9300 .
C40 O41 1.212(6) .
C40 N42 1.368(7) .
N42 C43 1.398(7) .
N42 H42 0.8600 .
C43 C44 1.382(7) .
C43 C48 1.385(7) .
C44 C45 1.389(7) .
C44 H44 0.9300 .
C45 C46 1.386(7) .
C45 H45 0.9300 .
C46 N47 1.333(6) .
C46 H46 0.9300 .
N47 C48 1.338(6) .
N47 Cu1 2.021(4) 2_677
C48 H48 0.9300 .
O49 H49A 0.801(11) .
O49 H49B 0.798(11) .
O50 H50A 0.803(11) .
O50 H50B 0.801(11) .
O52 O52 0.000(12) 1
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O53 0.86 1.95 2.768(6) 157.6 1_565
N18 H18 O51 0.86 1.99 2.780(5) 153.1 1_565
N31 H31 O52 0.86 2.07 2.918(5) 170.7 1
N42 H42 O52 0.86 2.11 2.955(5) 165.8 1
O49 H49A O55 0.801(11) 2.025(19) 2.803(6) 164(6) 2_667
O49 H49B O55 0.798(11) 2.00(2) 2.765(6) 162(5) 1_565
O50 H50B O9 0.801(11) 1.976(15) 2.768(5) 170(5) 2_676
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.498 1.498 0.500 411.5 95.6
