#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504421.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_4504421
loop_
_publ_author_name
'Katz, Michael J.'
'Kaluarachchi, Harini'
'Batchelor, Raymond J.'
'Schatte, Gabriele'
'Leznoff, Daniel B.'
_publ_section_title
;
 A Concert of Weak Interactions Generates the Very Complex
 {Cu(tmeda)[Au(CN)4]2}·1/3H2O Structure
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1946
_journal_paper_doi               10.1021/cg070557r
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C42 H50 Au6 Cu3 N30 O1'
_chemical_formula_sum            'C42 H50 Au6 Cu3 N30 O'
_chemical_formula_weight         2363.50
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 100.313(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.060(2)
_cell_length_b                   24.6174(8)
_cell_length_c                   11.4733(6)
_cell_measurement_reflns_used    10321
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.1250
_cell_measurement_theta_min      1.8308
_cell_volume                     13632.8(10)
_computing_cell_refinement
;  
 CrystalClear (Rigaku Corp., 2000)
;
_computing_data_collection
; 
 CrystalClear (Rigaku Corp., 2000)
;
_computing_data_reduction
;
 CrystalClear (Rigaku Corp., 2000)''
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details
;
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 0.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 90.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 180.0000
              XTD: 127.4000
           2theta: -0.0026
scan:
 Number of images: 36
            Slice: 0.0000 - 180.0000
      Image width: 5.0000
         Exp time: 280.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: 45.0000
              Phi: 270.0000
              XTD: 127.4000
           2theta: -0.0026

;
_diffrn_measurement_device_details
;
Crystal Goniometer
;
_diffrn_measurement_device_type
;
RAXIS conversion
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0012
_diffrn_orient_matrix_UB_12      0.0205
_diffrn_orient_matrix_UB_13      0.0024
_diffrn_orient_matrix_UB_21      0.0023
_diffrn_orient_matrix_UB_22      -0.0048
_diffrn_orient_matrix_UB_23      0.0403
_diffrn_orient_matrix_UB_31      0.0878
_diffrn_orient_matrix_UB_32      0.0112
_diffrn_orient_matrix_UB_33      -0.0038
_diffrn_radiation_detector       RX
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           Copper
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            78312
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        72.1250
_diffrn_reflns_theta_max         72.1250
_diffrn_reflns_theta_min         1.8308
_diffrn_source_current           42.0000
_diffrn_source_power             1.9320
_diffrn_source_voltage           46.0000
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    25.064
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1382
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_description       Needle
_exptl_crystal_F_000             8648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.08
_refine_diff_density_min         -2.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8671
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001380
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 w=1/[σ²(F²) + ( 0.01*P)²] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0490
_reflns_limit_h_max              59
_reflns_limit_h_min              -60
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                8331
_reflns_number_total             12235
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_scale      29.51
_oxford_refine_ls_scale          0.2234(2)
_cod_data_source_file            cg070557rsi20070619_053506.cif
_cod_data_source_block           {Cu(TMEDA)[Au(CN)4]2}.1/3(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        13632.9(10)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C42 H50 Au6 Cu3 N30 O1'
_cod_database_code               4504421
#BEGIN Tags that were not found in dictionaries:
_diffrn_number_total             78312
_diffrn_reflns_av_sigmai/deti    0.1408
#END Tags that were not found in dictionaries
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
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Au1 Au 0.5000 -0.5000 1.0000 0.0358 1.0000 Uani S . .
Au2 Au 0.370243(10) -0.29280(2) 1.05100(5) 0.0395 1.0000 Uani . . .
Au3 Au 0.446593(11) -0.19762(2) 1.37774(5) 0.0458 1.0000 Uani . . .
Au4 Au 0.336447(10) 0.01053(2) 1.05586(5) 0.0368 1.0000 Uani . . .
Au5 Au 0.329055(11) -0.15658(2) 1.39326(5) 0.0402 1.0000 Uani . . .
Au6 Au 0.213370(10) 0.07171(2) 0.68841(5) 0.0401 1.0000 Uani . . .
Au7 Au 0.5000 -0.32448(3) 1.2500 0.0443 1.0000 Uani S T .
Cu1 Cu 0.42197(4) -0.39922(7) 0.72335(16) 0.0453 1.0000 Uani . . .
Cu2 Cu 0.41094(4) -0.11331(7) 0.93793(18) 0.0485 1.0000 Uani . . .
Cu3 Cu 0.26268(4) -0.10801(7) 0.79722(16) 0.0426 1.0000 Uani . . .
O1 O 0.44368(18) -0.3321(3) 0.7509(7) 0.0473 1.0000 Uani . . .
N1 N 0.3928(2) -0.3630(5) 0.5961(10) 0.0552 1.0000 Uani . . .
N2 N 0.3986(2) -0.4683(5) 0.6929(10) 0.0557 1.0000 Uani . . .
N3 N 0.4355(3) -0.0457(5) 0.9322(12) 0.0686 1.0000 Uani . . .
N4 N 0.4393(2) -0.1546(5) 0.8653(10) 0.0541 1.0000 Uani . . .
N5 N 0.2343(2) -0.1539(4) 0.6901(10) 0.0496 1.0000 Uani . . .
N6 N 0.2823(2) -0.1795(4) 0.8495(10) 0.0526 1.0000 Uani . . .
N11 N 0.4554(3) -0.5758(5) 1.0752(11) 0.0690 1.0000 Uani . . .
N12 N 0.4516(2) -0.4386(4) 0.8399(9) 0.0461 1.0000 Uani . . .
N21 N 0.4029(2) -0.3642(5) 0.8923(10) 0.0601 1.0000 Uani . . .
N22 N 0.3897(2) -0.1832(4) 0.9506(10) 0.0525 1.0000 Uani . . .
N23 N 0.3335(3) -0.2282(5) 1.1996(10) 0.0741 1.0000 Uani . . .
N24 N 0.3531(3) -0.3977(5) 1.1726(15) 0.1022 1.0000 Uani . . .
N31 N 0.4265(3) -0.1299(5) 1.1472(11) 0.0709 1.0000 Uani . . .
N32 N 0.4242(3) -0.3016(6) 1.2327(12) 0.0836 1.0000 Uani . . .
N33 N 0.4696(3) -0.2716(5) 1.5954(11) 0.0717 1.0000 Uani . . .
N34 N 0.4729(3) -0.0986(6) 1.5234(14) 0.0919 1.0000 Uani . . .
N41 N 0.3807(2) -0.0674(4) 0.9808(10) 0.0527 1.0000 Uani . . .
N42 N 0.2913(2) -0.0634(4) 0.9046(10) 0.0562 1.0000 Uani . . .
N43 N 0.2942(3) 0.0880(5) 1.1425(11) 0.0669 1.0000 Uani . . .
N44 N 0.3807(2) 0.0844(5) 1.2076(11) 0.0634 1.0000 Uani . . .
N51 N 0.3429(3) -0.0530(5) 1.2576(12) 0.0861 1.0000 Uani . . .
N52 N 0.3926(2) -0.1809(6) 1.4683(11) 0.0790 1.0000 Uani . . .
N53 N 0.3135(3) -0.2514(5) 1.5484(12) 0.0795 1.0000 Uani . . .
N54 N 0.2660(2) -0.1321(6) 1.3045(12) 0.0853 1.0000 Uani . . .
N61 N 0.2454(2) -0.0388(4) 0.7353(10) 0.0508 1.0000 Uani . . .
N62 N 0.2351(2) 0.1000(5) 0.4548(12) 0.0704 1.0000 Uani . . .
N63 N 0.1770(3) 0.1755(5) 0.6482(12) 0.0782 1.0000 Uani . . .
N64 N 0.1920(3) 0.0444(6) 0.9247(13) 0.0820 1.0000 Uani . . .
N71 N 0.5000 -0.1962(7) 1.2500 0.0673 1.0000 Uani S T .
N72 N 0.5276(3) -0.3266(5) 1.5183(11) 0.0761 1.0000 Uani . . .
N73 N 0.5000 -0.4515(7) 1.2500 0.0917 1.0000 Uani S T .
C11 C 0.4722(3) -0.5514(5) 1.0471(12) 0.0513 1.0000 Uani . . .
C12 C 0.4686(2) -0.4591(5) 0.8987(11) 0.0410 1.0000 Uani . . .
C21 C 0.3920(2) -0.3378(5) 0.9545(11) 0.0455 1.0000 Uani . . .
C22 C 0.3815(3) -0.2230(5) 0.9816(11) 0.0441 1.0000 Uani . . .
C23 C 0.3471(3) -0.2514(5) 1.1472(11) 0.0487 1.0000 Uani . . .
C24 C 0.3594(3) -0.3598(6) 1.1264(13) 0.0585 1.0000 Uani . . .
C31 C 0.4332(3) -0.1529(6) 1.2340(14) 0.0630 1.0000 Uani . . .
C32 C 0.4326(3) -0.2648(6) 1.2883(13) 0.0619 1.0000 Uani . . .
C33 C 0.4618(3) -0.2443(5) 1.5183(13) 0.0563 1.0000 Uani . . .
C34 C 0.4623(3) -0.1340(6) 1.4696(13) 0.0562 1.0000 Uani . . .
C41 C 0.3646(3) -0.0385(5) 1.0081(12) 0.0468 1.0000 Uani . . .
C42 C 0.3063(3) -0.0365(5) 0.9601(11) 0.0443 1.0000 Uani . . .
C43 C 0.3086(3) 0.0597(5) 1.1086(11) 0.0455 1.0000 Uani . . .
C44 C 0.3656(3) 0.0594(5) 1.1489(12) 0.0492 1.0000 Uani . . .
C51 C 0.3377(3) -0.0912(6) 1.3012(12) 0.0563 1.0000 Uani . . .
C52 C 0.3694(3) -0.1718(6) 1.4438(12) 0.0553 1.0000 Uani . . .
C53 C 0.3197(2) -0.2169(6) 1.4912(12) 0.0471 1.0000 Uani . . .
C54 C 0.2875(3) -0.1422(6) 1.3366(13) 0.0607 1.0000 Uani . . .
C61 C 0.2347(3) 0.0016(5) 0.7130(12) 0.0491 1.0000 Uani . . .
C62 C 0.2262(3) 0.0891(6) 0.5334(13) 0.0535 1.0000 Uani . . .
C63 C 0.1902(3) 0.1392(5) 0.6652(13) 0.0574 1.0000 Uani . . .
C64 C 0.1997(3) 0.0538(6) 0.8398(12) 0.0488 1.0000 Uani . . .
C71 C 0.5000 -0.2415(8) 1.2500 0.0472 1.0000 Uani S T .
C72 C 0.5181(3) -0.3257(6) 1.4228(12) 0.0518 1.0000 Uani . . .
C73 C 0.5000 -0.4056(9) 1.2500 0.0645 1.0000 Uani S T .
C101 C 0.3680(4) -0.3978(8) 0.5787(19) 0.1256 1.0000 Uani . . .
C102 C 0.3821(5) -0.3108(8) 0.6340(17) 0.1470 1.0000 Uani . . .
C103 C 0.4026(3) -0.3514(8) 0.4853(14) 0.1038 1.0000 Uani . . .
C201 C 0.3763(3) -0.4551(7) 0.5866(17) 0.0971 1.0000 Uani . . .
C202 C 0.3858(4) -0.4803(7) 0.7959(15) 0.1255 1.0000 Uani . . .
C203 C 0.4144(4) -0.5162(6) 0.6611(16) 0.0958 1.0000 Uani . . .
C301 C 0.4565(5) -0.0655(9) 0.878(4) 0.2400 1.0000 Uani . . 1
C302 C 0.4442(6) -0.0229(9) 1.0505(18) 0.1952 1.0000 Uani . . .
C303 C 0.4231(4) -0.0002(6) 0.8638(15) 0.0883 1.0000 Uani . . .
C401 C 0.4600(4) -0.1138(9) 0.8373(19) 0.1204 1.0000 Uani . . .
C402 C 0.4546(4) -0.1960(8) 0.9486(15) 0.1231 1.0000 Uani . . .
C403 C 0.4267(3) -0.1832(6) 0.7544(14) 0.0819 1.0000 Uani . . .
C501 C 0.2387(3) -0.2093(6) 0.7349(16) 0.0873 1.0000 Uani . . .
C502 C 0.2052(3) -0.1400(6) 0.6935(14) 0.0775 1.0000 Uani . . .
C503 C 0.2376(3) -0.1483(6) 0.5621(13) 0.0785 1.0000 Uani . . .
C601 C 0.2687(3) -0.2218(6) 0.7661(16) 0.0780 1.0000 Uani . . .
C602 C 0.2786(4) -0.1932(6) 0.9714(14) 0.0936 1.0000 Uani . . .
C603 C 0.3129(3) -0.1788(5) 0.8432(15) 0.0748 1.0000 Uani . . .
H11 H 0.4520 -0.3128 0.7004 0.05(3) 1.0000 Uiso R . .
H12 H 0.4529 -0.3305 0.8260 0.05(3) 1.0000 Uiso R . .
H1011 H 0.3566 -0.3901 0.6387 0.26(4) 1.0000 Uiso R . .
H1012 H 0.3572 -0.3922 0.4998 0.26(4) 1.0000 Uiso R . .
H1021 H 0.3979 -0.2883 0.6671 0.189(13) 1.0000 Uiso R . .
H1022 H 0.3713 -0.3174 0.6960 0.188(13) 1.0000 Uiso R . .
H1023 H 0.3710 -0.2930 0.5695 0.188(13) 1.0000 Uiso R . .
H1031 H 0.4204 -0.3326 0.5040 0.144(13) 1.0000 Uiso R . .
H1032 H 0.4047 -0.3840 0.4443 0.143(13) 1.0000 Uiso R . .
H1033 H 0.3895 -0.3273 0.4369 0.143(13) 1.0000 Uiso R . .
H2011 H 0.3833 -0.4644 0.5168 0.22(4) 1.0000 Uiso R . .
H2012 H 0.3603 -0.4770 0.5934 0.22(4) 1.0000 Uiso R . .
H2021 H 0.4001 -0.4890 0.8605 0.166(13) 1.0000 Uiso R . .
H2022 H 0.3740 -0.5116 0.7770 0.166(13) 1.0000 Uiso R . .
H2023 H 0.3754 -0.4500 0.8129 0.166(13) 1.0000 Uiso R . .
H2031 H 0.4284 -0.5252 0.7266 0.130(13) 1.0000 Uiso R . .
H2032 H 0.4226 -0.5075 0.5934 0.130(13) 1.0000 Uiso R . .
H2033 H 0.4017 -0.5463 0.6428 0.130(13) 1.0000 Uiso R . .
H3011 H 0.4732 -0.0610 0.9390 0.31(4) 1.0000 Uiso R . 1
H3012 H 0.4573 -0.0404 0.8127 0.31(4) 1.0000 Uiso R . 1
H3021 H 0.4292 -0.0265 1.0964 0.236(13) 1.0000 Uiso R . .
H3022 H 0.4599 -0.0423 1.0886 0.236(13) 1.0000 Uiso R . .
H3023 H 0.4480 0.0150 1.0450 0.236(13) 1.0000 Uiso R . .
H3031 H 0.4076 0.0134 0.8984 0.117(13) 1.0000 Uiso R . .
H3032 H 0.4365 0.0283 0.8652 0.116(13) 1.0000 Uiso R . .
H3033 H 0.4166 -0.0123 0.7845 0.116(13) 1.0000 Uiso R . .
H4011 H 0.4788 -0.1274 0.8673 0.26(4) 1.0000 Uiso R . .
H4012 H 0.4573 -0.1109 0.7508 0.26(4) 1.0000 Uiso R . .
H4021 H 0.4410 -0.2227 0.9663 0.177(13) 1.0000 Uiso R . .
H4022 H 0.4679 -0.2137 0.9134 0.177(13) 1.0000 Uiso R . .
H4023 H 0.4625 -0.1785 1.0204 0.177(13) 1.0000 Uiso R . .
H4031 H 0.4112 -0.2044 0.7653 0.119(13) 1.0000 Uiso R . .
H4032 H 0.4400 -0.2065 0.7283 0.119(13) 1.0000 Uiso R . .
H4033 H 0.4206 -0.1572 0.6903 0.119(13) 1.0000 Uiso R . .
H5011 H 0.2304 -0.2132 0.8055 0.21(4) 1.0000 Uiso R . .
H5012 H 0.2303 -0.2352 0.6744 0.21(4) 1.0000 Uiso R . .
H5021 H 0.2015 -0.1036 0.6657 0.108(13) 1.0000 Uiso R . .
H5022 H 0.2025 -0.1421 0.7748 0.107(13) 1.0000 Uiso R . .
H5023 H 0.1930 -0.1646 0.6461 0.107(13) 1.0000 Uiso R . .
H5031 H 0.2378 -0.1117 0.5396 0.099(13) 1.0000 Uiso R . .
H5032 H 0.2549 -0.1654 0.5524 0.100(13) 1.0000 Uiso R . .
H5033 H 0.2229 -0.1675 0.5120 0.099(13) 1.0000 Uiso R . .
H6011 H 0.2714 -0.2569 0.8025 0.21(4) 1.0000 Uiso R . .
H6012 H 0.2772 -0.2218 0.6949 0.21(4) 1.0000 Uiso R . .
H6021 H 0.2911 -0.1711 1.0274 0.138(13) 1.0000 Uiso R . .
H6022 H 0.2838 -0.2310 0.9863 0.138(13) 1.0000 Uiso R . .
H6023 H 0.2603 -0.1876 0.9785 0.138(13) 1.0000 Uiso R . .
H6031 H 0.3227 -0.1557 0.9033 0.104(13) 1.0000 Uiso R . .
H6032 H 0.3200 -0.2153 0.8529 0.104(13) 1.0000 Uiso R . .
H6033 H 0.3150 -0.1654 0.7654 0.104(13) 1.0000 Uiso R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -4.4197 7.2980 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -1.9646 0.5888 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 2_647 Au1 C11 2_647 89.1(5) yes
C12 2_647 Au1 C11 . 90.9(5) yes
C11 2_647 Au1 C11 . 179.994 yes
C12 2_647 Au1 C12 . 179.994 yes
C11 2_647 Au1 C12 . 90.9(5) yes
C11 . Au1 C12 . 89.1(5) yes
C12 2_647 Au1 N73 . 77.7(4) yes
C11 2_647 Au1 N73 . 96.8(5) yes
C11 . Au1 N73 . 83.2(5) yes
C12 . Au1 N73 . 102.3(4) yes
C12 2_647 Au1 N73 2_647 102.3(4) yes
C11 2_647 Au1 N73 2_647 83.2(5) yes
C11 . Au1 N73 2_647 96.8(5) yes
C12 . Au1 N73 2_647 77.7(4) yes
N73 . Au1 N73 2_647 179.996 yes
C21 . Au2 C22 . 92.4(5) yes
C21 . Au2 C23 . 176.8(5) yes
C22 . Au2 C23 . 90.4(5) yes
C21 . Au2 C24 . 89.6(5) yes
C22 . Au2 C24 . 177.4(6) yes
C23 . Au2 C24 . 87.6(5) yes
C21 . Au2 N32 . 81.8(4) yes
C22 . Au2 N32 . 93.7(4) yes
C23 . Au2 N32 . 99.7(4) yes
C24 . Au2 N32 . 84.9(5) yes
C21 . Au2 N63 7_546 81.6(4) yes
C22 . Au2 N63 7_546 98.5(4) yes
C23 . Au2 N63 7_546 96.5(4) yes
C24 . Au2 N63 7_546 83.5(5) yes
N32 . Au2 N63 7_546 159.7(4) yes
C31 . Au3 C32 . 90.0(6) yes
C31 . Au3 C33 . 176.9(6) yes
C32 . Au3 C33 . 89.0(6) yes
C31 . Au3 C34 . 92.5(6) yes
C32 . Au3 C34 . 176.7(6) yes
C33 . Au3 C34 . 88.4(6) yes
C31 . Au3 N52 . 91.6(5) yes
C32 . Au3 N52 . 92.7(5) yes
C33 . Au3 N52 . 91.4(5) yes
C34 . Au3 N52 . 89.5(5) yes
C31 . Au3 N71 . 78.1(4) yes
C32 . Au3 N71 . 90.5(5) yes
C33 . Au3 N71 . 99.0(4) yes
C34 . Au3 N71 . 87.8(5) yes
N52 . Au3 N71 . 169.2(4) yes
N51 . Au4 C41 . 84.6(5) yes
N51 . Au4 C42 . 95.3(5) yes
C41 . Au4 C42 . 88.8(5) yes
N51 . Au4 C43 . 94.1(5) yes
C41 . Au4 C43 . 178.5(5) yes
C42 . Au4 C43 . 92.1(5) yes
N51 . Au4 C44 . 86.0(5) yes
C41 . Au4 C44 . 92.6(5) yes
C42 . Au4 C44 . 178.1(5) yes
C43 . Au4 C44 . 86.5(5) yes
C51 . Au5 C52 . 90.6(6) yes
C51 . Au5 C53 . 175.9(6) yes
C52 . Au5 C53 . 90.7(5) yes
C51 . Au5 C54 . 89.3(6) yes
C52 . Au5 C54 . 178.3(6) yes
C53 . Au5 C54 . 89.5(5) yes
C51 . Au5 N23 . 91.8(5) yes
C52 . Au5 N23 . 84.3(5) yes
C53 . Au5 N23 . 92.1(5) yes
C54 . Au5 N23 . 94.0(5) yes
C51 . Au5 N52 . 90.2(5) yes
C52 . Au5 N52 . 1.0(5) yes
C53 . Au5 N52 . 91.3(4) yes
C54 . Au5 N52 . 177.3(5) yes
N23 . Au5 N52 . 83.5(4) yes
C61 . Au6 C62 . 93.9(5) yes
C61 . Au6 C63 . 176.8(5) yes
C62 . Au6 C63 . 88.1(6) yes
C61 . Au6 C64 . 86.4(5) yes
C62 . Au6 C64 . 178.5(5) yes
C63 . Au6 C64 . 91.5(6) yes
C61 . Au6 N54 6_554 88.7(5) yes
C62 . Au6 N54 6_554 84.8(5) yes
C63 . Au6 N54 6_554 94.0(5) yes
C64 . Au6 N54 6_554 96.6(4) yes
C72 5_657 Au7 C71 . 90.9(4) yes
C72 5_657 Au7 C72 . 178.3(8) yes
C71 . Au7 C72 . 90.9(4) yes
C72 5_657 Au7 C73 . 89.1(4) yes
C71 . Au7 C73 . 179.994 yes
C72 . Au7 C73 . 89.1(4) yes
N11 6_544 Cu1 O1 . 85.3(4) yes
N11 6_544 Cu1 N1 . 94.4(4) yes
O1 . Cu1 N1 . 92.2(4) yes
N11 6_544 Cu1 N2 . 95.2(4) yes
O1 . Cu1 N2 . 178.8(4) yes
N1 . Cu1 N2 . 86.7(5) yes
N11 6_544 Cu1 N12 . 81.9(4) yes
O1 . Cu1 N12 . 89.5(4) yes
N1 . Cu1 N12 . 175.8(5) yes
N2 . Cu1 N12 . 91.7(4) yes
N11 6_544 Cu1 N21 . 163.7(4) yes
O1 . Cu1 N21 . 81.3(4) yes
N1 . Cu1 N21 . 95.4(5) yes
N2 . Cu1 N21 . 98.4(4) yes
N12 . Cu1 N21 . 88.7(4) yes
N44 6_554 Cu2 N3 . 88.8(4) yes
N44 6_554 Cu2 N4 . 91.5(4) yes
N3 . Cu2 N4 . 86.7(5) yes
N44 6_554 Cu2 N22 . 95.1(4) yes
N3 . Cu2 N22 . 175.2(5) yes
N4 . Cu2 N22 . 90.3(5) yes
N44 6_554 Cu2 N31 . 166.3(4) yes
N3 . Cu2 N31 . 94.9(5) yes
N4 . Cu2 N31 . 101.9(5) yes
N22 . Cu2 N31 . 82.0(4) yes
N44 6_554 Cu2 N41 . 78.6(4) yes
N3 . Cu2 N41 . 90.8(5) yes
N4 . Cu2 N41 . 169.9(5) yes
N22 . Cu2 N41 . 92.8(4) yes
N31 . Cu2 N41 . 88.1(4) yes
N62 6_555 Cu3 N43 6_554 164.1(4) yes
N62 6_555 Cu3 N5 . 94.7(4) yes
N43 6_554 Cu3 N5 . 96.9(4) yes
N62 6_555 Cu3 N6 . 98.4(4) yes
N43 6_554 Cu3 N6 . 93.2(4) yes
N5 . Cu3 N6 . 86.2(4) yes
N62 6_555 Cu3 N42 . 85.5(4) yes
N43 6_554 Cu3 N42 . 83.1(4) yes
N5 . Cu3 N42 . 179.0(4) yes
N6 . Cu3 N42 . 92.9(4) yes
N62 6_555 Cu3 N61 . 86.5(4) yes
N43 6_554 Cu3 N61 . 82.0(4) yes
N5 . Cu3 N61 . 93.4(4) yes
N6 . Cu3 N61 . 175.2(5) yes
N42 . Cu3 N61 . 87.5(4) yes
Cu1 . O1 H11 . 129.5 no
Cu1 . O1 H12 . 110.9 no
H11 . O1 H12 . 112.7 no
Cu1 . N1 C101 . 107.3(9) yes
Cu1 . N1 C102 . 113.9(10) yes
C101 . N1 C102 . 102.5(15) yes
Cu1 . N1 C103 . 114.0(9) yes
C101 . N1 C103 . 112.7(13) yes
C102 . N1 C103 . 105.9(14) yes
Cu1 . N2 C201 . 105.0(9) yes
Cu1 . N2 C202 . 109.8(9) yes
C201 . N2 C202 . 109.8(14) yes
Cu1 . N2 C203 . 113.6(9) yes
C201 . N2 C203 . 107.7(12) yes
C202 . N2 C203 . 110.7(13) yes
Cu2 . N3 C301 . 102.5(12) yes
Cu2 . N3 C302 . 110.9(11) yes
C301 . N3 C302 . 116(2) yes
Cu2 . N3 C303 . 117.0(10) yes
C301 . N3 C303 . 107.8(17) yes
C302 . N3 C303 . 103.5(15) yes
Cu2 . N4 C401 . 107.1(11) yes
Cu2 . N4 C402 . 112.4(9) yes
C401 . N4 C402 . 108.1(14) yes
Cu2 . N4 C403 . 112.3(8) yes
C401 . N4 C403 . 109.0(13) yes
C402 . N4 C403 . 107.8(13) yes
Cu3 . N5 C501 . 105.4(9) yes
Cu3 . N5 C502 . 114.6(9) yes
C501 . N5 C502 . 106.9(12) yes
Cu3 . N5 C503 . 111.0(8) yes
C501 . N5 C503 . 113.2(12) yes
C502 . N5 C503 . 105.9(11) yes
Cu3 . N6 C601 . 106.3(8) yes
Cu3 . N6 C602 . 110.0(9) yes
C601 . N6 C602 . 109.4(12) yes
Cu3 . N6 C603 . 113.2(8) yes
C601 . N6 C603 . 108.1(11) yes
C602 . N6 C603 . 109.8(12) yes
Cu1 6_545 N11 C11 . 153.0(13) yes
Cu1 . N12 C12 . 176.1(11) yes
Cu1 . N21 C21 . 164.2(11) yes
Cu2 . N22 C22 . 164.8(11) yes
C23 . N23 Au5 . 148.8(12) yes
Cu2 . N31 C31 . 159.9(13) yes
C32 . N32 Au2 . 120.2(13) yes
Cu2 . N41 C41 . 175.6(11) yes
Cu3 . N42 C42 . 176.1(12) yes
Cu3 6_555 N43 C43 . 148.2(12) yes
Cu2 6_555 N44 C44 . 152.0(12) yes
Au4 . N51 C51 . 148.4(13) yes
C52 . N52 Au3 . 146.3(12) yes
C52 . N52 Au5 . 1.7(9) yes
Au3 . N52 Au5 . 144.6(4) yes
C54 . N54 Au6 6_555 162.1(14) yes
Cu3 . N61 C61 . 171.7(12) yes
Cu3 6_554 N62 C62 . 166.7(12) yes
C63 . N63 Au2 7_556 133.1(12) yes
C71 . N71 Au3 . 89.4(3) yes
C71 . N71 Au3 5_657 89.4(3) yes
Au3 . N71 Au3 5_657 178.7(6) yes
C73 . N73 Au1 . 112.6(3) yes
C73 . N73 Au1 5_657 112.6(3) yes
Au1 . N73 Au1 5_657 134.8(6) yes
Au1 . C11 N11 . 173.5(14) yes
Au1 . C12 N12 . 176.8(12) yes
Au2 . C21 N21 . 175.1(11) yes
Au2 . C22 N22 . 174.1(12) yes
Au2 . C23 N23 . 178.5(13) yes
Au2 . C24 N24 . 178.2(16) yes
Au3 . C31 N31 . 174.9(14) yes
Au3 . C32 N32 . 176.8(15) yes
Au3 . C33 N33 . 177.7(14) yes
Au3 . C34 N34 . 175.9(14) yes
Au4 . C41 N41 . 179.2(12) yes
Au4 . C42 N42 . 175.4(12) yes
Au4 . C43 N43 . 176.1(13) yes
Au4 . C44 N44 . 174.1(13) yes
Au5 . C51 N51 . 175.0(15) yes
Au5 . C52 N52 . 177.3(14) yes
N53 . C53 Au5 . 177.9(12) yes
Au5 . C54 N54 . 176.3(15) yes
Au6 . C61 N61 . 173.4(12) yes
Au6 . C62 N62 . 174.3(14) yes
Au6 . C63 N63 . 177.3(14) yes
Au6 . C64 N64 . 179.3(14) yes
Au7 . C71 N71 . 179.990 yes
Au7 . C72 N72 . 178.8(14) yes
Au7 . C73 N73 . 179.990 yes
N1 . C101 C201 . 109.6(15) yes
N1 . C101 H1011 . 110.7 no
C201 . C101 H1011 . 109.3 no
N1 . C101 H1012 . 110.1 no
C201 . C101 H1012 . 107.0 no
H1011 . C101 H1012 . 110.1 no
N1 . C102 H1021 . 108.1 no
N1 . C102 H1022 . 109.7 no
H1021 . C102 H1022 . 108.1 no
N1 . C102 H1023 . 110.9 no
H1021 . C102 H1023 . 110.4 no
H1022 . C102 H1023 . 109.6 no
N1 . C103 H1031 . 108.7 no
N1 . C103 H1032 . 110.4 no
H1031 . C103 H1032 . 109.8 no
N1 . C103 H1033 . 109.2 no
H1031 . C103 H1033 . 108.0 no
H1032 . C103 H1033 . 110.7 no
N2 . C201 C101 . 114.1(13) yes
N2 . C201 H2011 . 107.8 no
C101 . C201 H2011 . 108.5 no
N2 . C201 H2012 . 107.1 no
C101 . C201 H2012 . 108.6 no
H2011 . C201 H2012 . 110.7 no
N2 . C202 H2021 . 108.0 no
N2 . C202 H2022 . 107.9 no
H2021 . C202 H2022 . 109.0 no
N2 . C202 H2023 . 109.5 no
H2021 . C202 H2023 . 111.6 no
H2022 . C202 H2023 . 110.8 no
N2 . C203 H2031 . 109.0 no
N2 . C203 H2032 . 109.4 no
H2031 . C203 H2032 . 110.2 no
N2 . C203 H2033 . 108.5 no
H2031 . C203 H2033 . 109.8 no
H2032 . C203 H2033 . 109.9 no
N3 . C301 C401 . 130(2) yes
N3 . C301 H3011 . 103.8 no
C401 . C301 H3011 . 102.3 no
N3 . C301 H3012 . 104.7 no
C401 . C301 H3012 . 105.8 no
H3011 . C301 H3012 . 109.5 no
N3 . C302 H3021 . 109.9 no
N3 . C302 H3022 . 108.4 no
H3021 . C302 H3022 . 109.5 no
N3 . C302 H3023 . 110.0 no
H3021 . C302 H3023 . 107.2 no
H3022 . C302 H3023 . 111.9 no
N3 . C303 H3031 . 109.1 no
N3 . C303 H3032 . 109.9 no
H3031 . C303 H3032 . 108.8 no
N3 . C303 H3033 . 108.2 no
H3031 . C303 H3033 . 109.9 no
H3032 . C303 H3033 . 110.9 no
N4 . C401 C301 . 113.2(18) yes
N4 . C401 H4011 . 109.0 no
C301 . C401 H4011 . 111.0 no
N4 . C401 H4012 . 106.9 no
C301 . C401 H4012 . 107.1 no
H4011 . C401 H4012 . 109.5 no
N4 . C402 H4021 . 107.8 no
N4 . C402 H4022 . 110.4 no
H4021 . C402 H4022 . 109.2 no
N4 . C402 H4023 . 108.8 no
H4021 . C402 H4023 . 108.2 no
H4022 . C402 H4023 . 112.3 no
N4 . C403 H4031 . 111.6 no
N4 . C403 H4032 . 110.5 no
H4031 . C403 H4032 . 108.7 no
N4 . C403 H4033 . 111.0 no
H4031 . C403 H4033 . 108.0 no
H4032 . C403 H4033 . 106.9 no
N5 . C501 C601 . 110.9(13) yes
N5 . C501 H5011 . 109.1 no
C601 . C501 H5011 . 109.0 no
N5 . C501 H5012 . 110.0 no
C601 . C501 H5012 . 108.2 no
H5011 . C501 H5012 . 109.6 no
N5 . C502 H5021 . 109.6 no
N5 . C502 H5022 . 108.2 no
H5021 . C502 H5022 . 108.8 no
N5 . C502 H5023 . 110.5 no
H5021 . C502 H5023 . 110.0 no
H5022 . C502 H5023 . 109.7 no
N5 . C503 H5031 . 111.4 no
N5 . C503 H5032 . 108.5 no
H5031 . C503 H5032 . 109.2 no
N5 . C503 H5033 . 109.9 no
H5031 . C503 H5033 . 110.6 no
H5032 . C503 H5033 . 107.1 no
N6 . C601 C501 . 108.7(12) yes
N6 . C601 H6011 . 109.9 no
C501 . C601 H6011 . 110.2 no
N6 . C601 H6012 . 109.2 no
C501 . C601 H6012 . 110.6 no
H6011 . C601 H6012 . 108.3 no
N6 . C602 H6021 . 108.9 no
N6 . C602 H6022 . 108.1 no
H6021 . C602 H6022 . 107.7 no
N6 . C602 H6023 . 109.5 no
H6021 . C602 H6023 . 111.6 no
H6022 . C602 H6023 . 110.9 no
N6 . C603 H6031 . 110.2 no
N6 . C603 H6032 . 108.8 no
H6031 . C603 H6032 . 110.5 no
N6 . C603 H6033 . 108.3 no
H6031 . C603 H6033 . 109.9 no
H6032 . C603 H6033 . 109.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C12 2_647 2.025(12) yes
Au1 C11 2_647 2.003(13) yes
Au1 C11 . 2.003(13) yes
Au1 C12 . 2.025(12) yes
Au1 N73 . 3.107(7) yes
Au1 N73 2_647 3.107(7) yes
Au2 C21 . 2.002(13) yes
Au2 C22 . 2.011(13) yes
Au2 C23 . 2.000(13) yes
Au2 C24 . 1.979(15) yes
Au2 N32 . 3.070(14) yes
Au2 N63 7_546 3.052(12) yes
Au3 C31 . 1.994(16) yes
Au3 C32 . 2.003(14) yes
Au3 C33 . 2.012(15) yes
Au3 C34 . 1.967(15) yes
Au3 N52 . 3.039(12) yes
Au3 N71 . 3.2232(6) yes
Au4 N51 . 2.764(13) yes
Au4 C41 . 1.984(13) yes
Au4 C42 . 2.037(14) yes
Au4 C43 . 2.000(13) yes
Au4 C44 . 2.022(13) yes
Au5 C51 . 2.012(15) yes
Au5 C52 . 1.995(14) yes
Au5 C53 . 1.965(13) yes
Au5 C54 . 2.056(15) yes
Au5 N23 . 2.874(11) yes
Au5 N52 . 3.142(12) yes
Au6 C61 . 2.013(13) yes
Au6 C62 . 2.036(14) yes
Au6 C63 . 2.004(13) yes
Au6 C64 . 2.019(14) yes
Au6 N54 6_554 3.068(10) yes
Au7 C72 5_657 2.022(14) yes
Au7 C71 . 2.04(2) yes
Au7 C72 . 2.022(14) yes
Au7 C73 . 2.00(2) yes
Cu1 N11 6_544 2.636(12) yes
Cu1 O1 . 1.961(8) yes
Cu1 N1 . 2.055(10) yes
Cu1 N2 . 2.045(11) yes
Cu1 N12 . 2.037(9) yes
Cu1 N21 . 2.456(11) yes
Cu2 N44 6_554 2.878(12) yes
Cu2 N3 . 2.061(11) yes
Cu2 N4 . 2.021(10) yes
Cu2 N22 . 2.032(11) yes
Cu2 N31 . 2.421(12) yes
Cu2 N41 . 1.995(11) yes
Cu3 N62 6_555 2.453(13) yes
Cu3 N43 6_554 2.603(12) yes
Cu3 N5 . 2.028(10) yes
Cu3 N6 . 2.044(10) yes
Cu3 N42 . 2.018(10) yes
Cu3 N61 . 1.976(10) yes
O1 H11 . 0.900 no
O1 H12 . 0.900 no
N1 C101 . 1.472(19) yes
N1 C102 . 1.484(18) yes
N1 C103 . 1.464(17) yes
N2 C201 . 1.520(18) yes
N2 C202 . 1.466(17) yes
N2 C203 . 1.490(17) yes
N3 C301 . 1.38(3) yes
N3 C302 . 1.46(2) yes
N3 C303 . 1.439(17) yes
N4 C401 . 1.50(2) yes
N4 C402 . 1.502(17) yes
N4 C403 . 1.488(16) yes
N5 C501 . 1.458(16) yes
N5 C502 . 1.479(16) yes
N5 C503 . 1.511(16) yes
N6 C601 . 1.488(16) yes
N6 C602 . 1.482(17) yes
N6 C603 . 1.518(15) yes
N11 C11 . 1.115(15) yes
N12 C12 . 1.096(13) yes
N21 C21 . 1.164(15) yes
N22 C22 . 1.139(14) yes
N23 C23 . 1.129(15) yes
N24 C24 . 1.143(17) yes
N31 C31 . 1.141(17) yes
N32 C32 . 1.141(17) yes
N33 C33 . 1.122(16) yes
N34 C34 . 1.138(17) yes
N41 C41 . 1.147(15) yes
N42 C42 . 1.105(15) yes
N43 C43 . 1.109(15) yes
N44 C44 . 1.097(15) yes
N51 C51 . 1.116(16) yes
N52 C52 . 1.147(16) yes
N53 C53 . 1.148(15) yes
N54 C54 . 1.084(16) yes
N61 C61 . 1.133(14) yes
N62 C62 . 1.102(16) yes
N63 C63 . 1.099(15) yes
N64 C64 . 1.130(16) yes
N71 C71 . 1.12(2) yes
N72 C72 . 1.112(15) yes
N73 C73 . 1.13(2) yes
C101 C201 . 1.47(2) yes
C101 H1011 . 0.980 no
C101 H1012 . 0.973 no
C102 H1021 . 0.971 no
C102 H1022 . 0.974 no
C102 H1023 . 0.945 no
C103 H1031 . 0.978 no
C103 H1032 . 0.945 no
C103 H1033 . 0.973 no
C201 H2011 . 0.954 no
C201 H2012 . 0.969 no
C202 H2021 . 0.951 no
C202 H2022 . 0.963 no
C202 H2023 . 0.944 no
C203 H2031 . 0.948 no
C203 H2032 . 0.960 no
C203 H2033 . 0.967 no
C301 C401 . 1.30(3) yes
C301 H3011 . 0.980 no
C301 H3012 . 0.980 no
C302 H3021 . 0.982 no
C302 H3022 . 0.942 no
C302 H3023 . 0.956 no
C303 H3031 . 0.978 no
C303 H3032 . 0.959 no
C303 H3033 . 0.956 no
C401 H4011 . 0.980 no
C401 H4012 . 0.980 no
C402 H4021 . 0.983 no
C402 H4022 . 0.934 no
C402 H4023 . 0.950 no
C403 H4031 . 0.952 no
C403 H4032 . 0.955 no
C403 H4033 . 0.981 no
C501 C601 . 1.48(2) yes
C501 H5011 . 0.976 no
C501 H5012 . 0.979 no
C502 H5021 . 0.957 no
C502 H5022 . 0.966 no
C502 H5023 . 0.950 no
C503 H5031 . 0.938 no
C503 H5032 . 0.974 no
C503 H5033 . 0.960 no
C601 H6011 . 0.960 no
C601 H6012 . 0.981 no
C602 H6021 . 0.974 no
C602 H6022 . 0.972 no
C602 H6023 . 0.925 no
C603 H6031 . 0.954 no
C603 H6032 . 0.961 no
C603 H6033 . 0.974 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O1 H11 N33 1_554 179 0.90 1.90 2.797(2) yes
O1 H12 N72 5_657 179 0.90 1.87 2.772(2) yes
