# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2080183'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT375_shelx               
;
PROBLEM: Strange C-O-H Geometry (C-O  >   1.45 Ang) .....         O2 Check
RESPONSE: The quality of the crystals (not so good as desider) and the low occupancy (25%) of the solvent molecule in which this long C-O bond distance appears may be the causes of this strange parameter.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02483 Ang.
RESPONSE: The quality of the crystals (not so good as desider) may be the cause of this low bond precision.
;
# Added during the CSD deposition process: Monday 26 April 2021 03:34 PM
# end Validation Reply Form


_audit_creation_date             2021-04-25T20:04:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16 H24 Au2 N10 P2, 1.25 (C2 H6 O9)'
_chemical_formula_sum            'C18.50 H31.50 Au2 N10 O1.25 P2'
_chemical_formula_weight         869.91
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1501(6)
_cell_length_b                   10.3807(7)
_cell_length_c                   17.7940(11)
_cell_angle_alpha                99.383(3)
_cell_angle_beta                 96.405(4)
_cell_angle_gamma                113.464(3)
_cell_volume                     1500.29(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    20031
_cell_measurement_theta_min      2.245
_cell_measurement_theta_max      27.442
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.175
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             821

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    9.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_T_max  0.076

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.055027
_diffrn_orient_matrix_ub_12      0.065704
_diffrn_orient_matrix_ub_13      -0.033496
_diffrn_orient_matrix_ub_21      0.073999
_diffrn_orient_matrix_ub_22      -0.048755
_diffrn_orient_matrix_ub_23      -0.006689
_diffrn_orient_matrix_ub_31      -0.079067
_diffrn_orient_matrix_ub_32      -0.070262
_diffrn_orient_matrix_ub_33      -0.046969
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_number            20031
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.245
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             6790
_reflns_number_gt                5532
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+27.9605P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6790
_refine_ls_number_parameters     325
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.949
_refine_diff_density_min         -3.831
_refine_diff_density_rms         0.289

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.40559(6) 0.80583(6) 0.24220(3) 0.03887(17) Uani 1 1 d . . . . .
Au2 Au 0.47739(7) 1.11870(6) 0.26562(3) 0.04174(18) Uani 1 1 d . . . . .
P1 P 0.1753(5) 0.7556(5) 0.1607(3) 0.0511(10) Uani 1 1 d . . . . .
P2 P 0.2463(5) 1.0680(4) 0.3107(2) 0.0455(9) Uani 1 1 d . . . . .
C1 C 0.069(3) 0.567(2) 0.1135(17) 0.102(9) Uani 1 1 d . . . . .
H1A H -0.018637 0.553244 0.073374 0.154 Uiso 1 1 calc R U . . .
H1B H 0.026171 0.512309 0.150945 0.154 Uiso 1 1 calc R U . . .
H1C H 0.142612 0.534605 0.091151 0.154 Uiso 1 1 calc R U . . .
C2 C 0.197(3) 0.855(3) 0.0860(13) 0.089(7) Uani 1 1 d . . . . .
H2A H 0.277672 0.845743 0.058529 0.134 Uiso 1 1 calc R U . . .
H2B H 0.229237 0.955389 0.10907 0.134 Uiso 1 1 calc R U . . .
H2C H 0.094786 0.818531 0.050488 0.134 Uiso 1 1 calc R U . . .
C3 C 0.028(2) 0.793(2) 0.2144(14) 0.078(6) Uani 1 1 d . . . . .
H3A H -0.078989 0.741698 0.181495 0.094 Uiso 1 1 calc R U . . .
H3B H 0.025638 0.752747 0.2599 0.094 Uiso 1 1 calc R U . . .
C4 C 0.058(2) 0.951(2) 0.2411(11) 0.065(5) Uani 1 1 d . . . . .
H4A H -0.032276 0.953723 0.264096 0.078 Uiso 1 1 calc R U . . .
H4B H 0.057826 0.991593 0.195567 0.078 Uiso 1 1 calc R U . . .
C5 C 0.212(3) 1.228(2) 0.3424(12) 0.072(5) Uani 1 1 d . . . . .
H5A H 0.116954 1.202644 0.365129 0.108 Uiso 1 1 calc R U . . .
H5B H 0.196785 1.267744 0.298493 0.108 Uiso 1 1 calc R U . . .
H5C H 0.304417 1.298828 0.380097 0.108 Uiso 1 1 calc R U . . .
C6 C 0.242(2) 0.986(2) 0.3926(10) 0.060(4) Uani 1 1 d . . . . .
H6A H 0.318485 1.056023 0.436722 0.09 Uiso 1 1 calc R U . . .
H6B H 0.269392 0.906249 0.380447 0.09 Uiso 1 1 calc R U . . .
H6C H 0.134635 0.952734 0.404324 0.09 Uiso 1 1 calc R U . . .
N1 N 0.6030(15) 0.8370(12) 0.3202(7) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.7204(17) 0.9623(15) 0.3699(8) 0.042(3) Uani 1 1 d . . . . .
H7 H 0.722104 1.052277 0.369136 0.05 Uiso 1 1 calc R U . . .
N2 N 0.8286(14) 0.9468(12) 0.4178(6) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.7792(14) 0.7966(13) 0.4004(7) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.6428(18) 0.7314(15) 0.3402(8) 0.040(3) Uani 1 1 d . . . . .
N3 N 0.5663(14) 0.5883(13) 0.3102(7) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.6385(18) 0.5177(14) 0.3432(9) 0.046(3) Uani 1 1 d . . . . .
H10 H 0.591696 0.418551 0.323262 0.056 Uiso 1 1 calc R U . . .
N4 N 0.7691(15) 0.5671(12) 0.4012(7) 0.042(3) Uani 1 1 d . . . . .
C11 C 0.8439(16) 0.7116(14) 0.4322(7) 0.036(3) Uani 1 1 d . . . . .
N5 N 0.9719(14) 0.7633(12) 0.4912(7) 0.041(3) Uani 1 1 d . . . . .
H5D H 1.0052 0.705312 0.508783 0.049 Uiso 1 1 calc R U . . .
H5E H 1.020459 0.854369 0.511412 0.049 Uiso 1 1 calc R U . . .
N6 N 0.6898(14) 1.1714(12) 0.2274(6) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.8332(19) 1.2872(17) 0.2523(9) 0.050(4) Uani 1 1 d . . . . .
H12 H 0.848847 1.36018 0.294555 0.061 Uiso 1 1 calc R U . . .
N7 N 0.9524(15) 1.2936(14) 0.2141(8) 0.051(3) Uani 1 1 d . . . . .
C13 C 0.8769(18) 1.1681(16) 0.1568(8) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.720(2) 1.0913(16) 0.1664(9) 0.049(4) Uani 1 1 d . . . . .
N8 N 0.6142(18) 0.9651(15) 0.1209(10) 0.065(4) Uani 1 1 d . . . . .
C15 C 0.678(2) 0.918(2) 0.0668(11) 0.067(5) Uani 1 1 d . . . . .
H15 H 0.608756 0.831966 0.032268 0.081 Uiso 1 1 calc R U . . .
N9 N 0.8336(18) 0.9786(17) 0.0538(8) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.9336(19) 1.1061(16) 0.0976(9) 0.046(3) Uani 1 1 d . . . . .
N10 N 1.0865(16) 1.1705(15) 0.0845(8) 0.052(3) Uani 1 1 d . . . . .
H10A H 1.117172 1.128116 0.047991 0.062 Uiso 1 1 calc R U . . .
H10B H 1.152871 1.253708 0.112672 0.062 Uiso 1 1 calc R U . . .
O1 O 0.7864(15) 0.3349(12) 0.4545(7) 0.057(3) Uani 1 1 d . . . . .
H1 H 0.854102 0.41877 0.462411 0.085 Uiso 1 1 calc R U . . .
C17 C 0.692(2) 0.320(3) 0.5127(16) 0.093(8) Uani 1 1 d . . . . .
H17A H 0.643092 0.219684 0.515188 0.112 Uiso 1 1 calc R U . . .
H17B H 0.604986 0.347539 0.498141 0.112 Uiso 1 1 calc R U . . .
C18 C 0.787(3) 0.410(2) 0.5928(12) 0.073(5) Uani 1 1 d . . . . .
H18A H 0.867075 0.378284 0.609905 0.11 Uiso 1 1 calc R U . . .
H18B H 0.713547 0.399444 0.628542 0.11 Uiso 1 1 calc R U . . .
H18C H 0.838963 0.50979 0.590756 0.11 Uiso 1 1 calc R U . . .
C19 C 0.461(5) 0.469(6) 0.106(3) 0.035(11) Uani 0.25 1 d . U P . .
H19A H 0.392315 0.41937 0.05527 0.041 Uiso 0.25 1 calc R U P . .
H19B H 0.511222 0.571422 0.106635 0.041 Uiso 0.25 1 calc R U P . .
O2 O 0.355(6) 0.446(5) 0.168(3) 0.057(3) Uani 0.25 1 d . . P . .
H2 H 0.274836 0.36819 0.152882 0.085 Uiso 0.25 1 calc R U P . .
C20 C 0.592(4) 0.419(4) 0.116(2) 0.019(8) Uani 0.25 1 d . U P . .
H20A H 0.645468 0.449957 0.169799 0.029 Uiso 0.25 1 calc R U P . .
H20B H 0.668717 0.457905 0.084448 0.029 Uiso 0.25 1 calc R U P . .
H20C H 0.544519 0.3152 0.101363 0.029 Uiso 0.25 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.030(11) . ?
Au1 P1 2.238(4) . ?
Au1 Au2 2.9921(7) . ?
Au2 N6 2.027(11) . ?
Au2 P2 2.241(4) . ?
P1 C2 1.80(2) . ?
P1 C1 1.80(2) . ?
P1 C3 1.86(2) . ?
P2 C6 1.799(16) . ?
P2 C5 1.826(17) . ?
P2 C4 1.827(19) . ?
C3 C4 1.53(3) . ?
N1 C9 1.370(17) . ?
N1 C7 1.388(17) . ?
C7 N2 1.311(17) . ?
N2 C8 1.408(16) . ?
C8 C11 1.397(18) . ?
C8 C9 1.399(19) . ?
C9 N3 1.345(17) . ?
N3 C10 1.326(19) . ?
C10 N4 1.349(19) . ?
N4 C11 1.361(16) . ?
C11 N5 1.343(17) . ?
N6 C12 1.343(18) . ?
N6 C14 1.377(18) . ?
C12 N7 1.333(19) . ?
N7 C13 1.381(19) . ?
C13 C14 1.39(2) . ?
C13 C16 1.40(2) . ?
C14 N8 1.33(2) . ?
N8 C15 1.31(2) . ?
C15 N9 1.37(2) . ?
N9 C16 1.32(2) . ?
C16 N10 1.356(19) . ?
O1 C17 1.41(3) . ?
C17 C18 1.52(3) . ?
C19 C20 1.49(7) . ?
C19 O2 1.54(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 P1 175.0(4) . . ?
N1 Au1 Au2 95.2(3) . . ?
P1 Au1 Au2 88.40(12) . . ?
N6 Au2 P2 178.0(3) . . ?
N6 Au2 Au1 93.8(3) . . ?
P2 Au2 Au1 87.93(11) . . ?
C2 P1 C1 107.2(12) . . ?
C2 P1 C3 105.6(11) . . ?
C1 P1 C3 104.1(11) . . ?
C2 P1 Au1 115.6(8) . . ?
C1 P1 Au1 112.7(10) . . ?
C3 P1 Au1 110.8(7) . . ?
C6 P2 C5 106.3(9) . . ?
C6 P2 C4 106.2(9) . . ?
C5 P2 C4 101.6(10) . . ?
C6 P2 Au2 112.8(6) . . ?
C5 P2 Au2 112.5(7) . . ?
C4 P2 Au2 116.4(6) . . ?
C4 C3 P1 117.5(13) . . ?
C3 C4 P2 116.2(13) . . ?
C9 N1 C7 103.2(11) . . ?
C9 N1 Au1 126.1(10) . . ?
C7 N1 Au1 130.5(9) . . ?
N2 C7 N1 116.3(12) . . ?
C7 N2 C8 102.8(11) . . ?
C11 C8 C9 119.7(12) . . ?
C11 C8 N2 131.0(11) . . ?
C9 C8 N2 109.3(11) . . ?
N3 C9 N1 127.9(13) . . ?
N3 C9 C8 123.8(12) . . ?
N1 C9 C8 108.2(12) . . ?
C10 N3 C9 111.8(12) . . ?
N3 C10 N4 130.1(12) . . ?
C10 N4 C11 117.7(12) . . ?
N5 C11 N4 118.9(12) . . ?
N5 C11 C8 124.3(12) . . ?
N4 C11 C8 116.8(12) . . ?
C12 N6 C14 102.5(12) . . ?
C12 N6 Au2 131.1(10) . . ?
C14 N6 Au2 126.5(10) . . ?
N7 C12 N6 117.5(14) . . ?
C12 N7 C13 101.8(12) . . ?
N7 C13 C14 109.7(13) . . ?
N7 C13 C16 132.0(14) . . ?
C14 C13 C16 118.2(14) . . ?
N8 C14 N6 126.6(14) . . ?
N8 C14 C13 124.9(14) . . ?
N6 C14 C13 108.4(13) . . ?
C15 N8 C14 111.9(15) . . ?
N8 C15 N9 129.0(16) . . ?
C16 N9 C15 117.9(14) . . ?
N9 C16 N10 119.2(14) . . ?
N9 C16 C13 117.9(14) . . ?
N10 C16 C13 122.9(14) . . ?
O1 C17 C18 114.3(16) . . ?
C20 C19 O2 114(4) . . ?

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
_geom_hbond_publ_flag
C1 H1B N7 0.96 2.58 3.47(3) 154.8 1_445 yes
C5 H5B N7 0.96 2.68 3.45(3) 137.3 1_455 yes
N5 H5D O1 0.86 2.16 2.916(15) 145.9 2_766 yes
N5 H5E N2 0.86 2.06 2.896(16) 163.6 2_776 yes
N10 H10A N9 0.86 2.15 3.008(18) 172.2 2_775 yes
O1 H1 N4 0.82 2.34 2.785(15) 114.7 . yes
C1 H1B N7 0.96 2.58 3.47(3) 154.8 1_445 yes
C5 H5B N7 0.96 2.68 3.45(3) 137.3 1_455 yes
N5 H5D O1 0.86 2.16 2.916(15) 145.9 2_766 yes
N5 H5E N2 0.86 2.06 2.896(16) 163.6 2_776 yes
N10 H10A N9 0.86 2.15 3.008(18) 172.2 2_775 yes
N10 H10B O2 0.86 2.09 2.94(5) 166.4 1_665 yes
O1 H1 N4 0.82 2.34 2.785(15) 114.7 . yes



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2080184'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT737_shelx               
;
PROBLEM: D...A   Calc   3.496(10), Rep      3.5(3) ......        9.9 s.u.-R
RESPONSE: This distance involves an oxygen atom of molecule of water that is perhaps disordered, what leads to a lower precision in the distances.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2D      .     Please Check
RESPONSE: It's beeen checked and no acceptor haas been found for O2-H2D
;
# Added during the CSD deposition process: Monday 26 April 2021 03:34 PM
# end Validation Reply Form


_audit_creation_date             2021-04-24T11:48:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C16  H28  Au2  N10  O2  P2'
_chemical_formula_sum            'C16 H28 Au2 N10 O2 P2'
_chemical_formula_weight         848.36
_chemical_melting_point          'C16 H24 Au2 N10 P2, 2 H2 O'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5407(7)
_cell_length_b                   11.8809(9)
_cell_length_c                   13.2305(10)
_cell_angle_alpha                101.704(2)
_cell_angle_beta                 108.921(2)
_cell_angle_gamma                112.234(2)
_cell_volume                     1219.05(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    5384
_cell_measurement_theta_min      3.108
_cell_measurement_theta_max      27.163
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.743
_shelx_estimated_absorpt_T_min   0.214
_shelx_estimated_absorpt_T_max   0.75

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_number            24311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             5389
_reflns_number_gt                4441
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+8.2948P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5389
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.853
_refine_diff_density_rms         0.196

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.44698(3) 0.47030(2) 0.14911(2) 0.01754(7) Uani 1 1 d . . . . .
Au2 Au 0.22226(3) 0.50960(2) 0.25673(2) 0.02043(7) Uani 1 1 d . . . . .
P1 P 0.22024(18) 0.29506(15) 0.00136(13) 0.0165(3) Uani 1 1 d . . . . .
P2 P 0.1593(2) 0.31640(15) 0.27849(13) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.2693(8) 0.1786(7) -0.0698(6) 0.0272(14) Uani 1 1 d . . . . .
H1A H 0.353243 0.22291 -0.095254 0.041 Uiso 1 1 calc R U . . .
H1B H 0.166378 0.108202 -0.136631 0.041 Uiso 1 1 calc R U . . .
H1C H 0.31477 0.141402 -0.016097 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1016(8) 0.3327(6) -0.1103(5) 0.0232(13) Uani 1 1 d . . . . .
H2A H 0.067061 0.393125 -0.077205 0.035 Uiso 1 1 calc R U . . .
H2B H 0.001133 0.251898 -0.168773 0.035 Uiso 1 1 calc R U . . .
H2C H 0.17194 0.373761 -0.145953 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0694(7) 0.1976(6) 0.0466(5) 0.0202(12) Uani 1 1 d . . . . .
H3A H -0.00826 0.233727 0.047933 0.024 Uiso 1 1 calc R U . . .
H3B H 0.001077 0.106555 -0.010457 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1563(8) 0.1959(6) 0.1662(5) 0.0229(13) Uani 1 1 d . . . . .
H4A H 0.273633 0.215031 0.182784 0.027 Uiso 1 1 calc R U . . .
H4B H 0.095841 0.107498 0.166351 0.027 Uiso 1 1 calc R U . . .
C5 C 0.3051(9) 0.3309(7) 0.4140(5) 0.0305(15) Uani 1 1 d . . . . .
H5C H 0.418714 0.365124 0.418395 0.046 Uiso 1 1 calc R U . . .
H5D H 0.269903 0.244521 0.419972 0.046 Uiso 1 1 calc R U . . .
H5E H 0.305783 0.390826 0.47739 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0502(8) 0.2309(6) 0.2701(6) 0.0260(14) Uani 1 1 d . . . . .
H6A H -0.064534 0.289111 0.325216 0.039 Uiso 1 1 calc R U . . .
H6B H -0.063081 0.152803 0.28848 0.039 Uiso 1 1 calc R U . . .
H6C H -0.135726 0.204849 0.19206 0.039 Uiso 1 1 calc R U . . .
N1 N 0.6603(6) 0.6285(5) 0.2815(4) 0.0205(11) Uani 1 1 d . . . . .
C7 C 0.6907(8) 0.7554(6) 0.3175(5) 0.0234(13) Uani 1 1 d . . . . .
H7 H 0.605565 0.778974 0.287801 0.028 Uiso 1 1 calc R U . . .
N2 N 0.8444(6) 0.8427(5) 0.3957(4) 0.0221(11) Uani 1 1 d . . . . .
C8 C 0.9234(7) 0.7682(5) 0.4136(5) 0.0168(11) Uani 1 1 d . . . . .
C9 C 0.8112(7) 0.6370(6) 0.3449(5) 0.0163(11) Uani 1 1 d . . . . .
N3 N 0.8498(6) 0.5377(5) 0.3399(4) 0.0200(11) Uani 1 1 d . . . . .
C10 C 1.0109(7) 0.5814(6) 0.4092(6) 0.0216(13) Uani 1 1 d . . . . .
H10 H 1.045195 0.516042 0.408901 0.026 Uiso 1 1 calc R U . . .
N4 N 1.1337(6) 0.7046(5) 0.4800(4) 0.0177(10) Uani 1 1 d . . . . .
C11 C 1.0918(7) 0.8017(5) 0.4835(5) 0.0155(11) Uani 1 1 d . . . . .
N5 N 1.2101(6) 0.9257(5) 0.5507(4) 0.0221(11) Uani 1 1 d . . . . .
H5A H 1.314396 0.943663 0.592191 0.026 Uiso 1 1 calc R U . . .
H5B H 1.18353 0.989181 0.553321 0.026 Uiso 1 1 calc R U . . .
N6 N 0.2855(6) 0.6910(5) 0.2452(5) 0.0202(11) Uani 1 1 d . . . . .
C12 C 0.3479(8) 0.8075(6) 0.3302(5) 0.0218(13) Uani 1 1 d . . . . .
H12 H 0.354972 0.813598 0.404531 0.026 Uiso 1 1 calc R U . . .
N7 N 0.3985(7) 0.9123(5) 0.3024(4) 0.0229(11) Uani 1 1 d . . . . .
C13 C 0.3675(7) 0.8601(6) 0.1890(5) 0.0179(12) Uani 1 1 d . . . . .
C14 C 0.2980(7) 0.7240(6) 0.1535(5) 0.0186(12) Uani 1 1 d . . . . .
N8 N 0.2561(7) 0.6421(5) 0.0493(5) 0.0231(11) Uani 1 1 d . . . . .
C15 C 0.2914(8) 0.7062(6) -0.0175(5) 0.0229(13) Uani 1 1 d . . . . .
H15 H 0.263883 0.653223 -0.092496 0.027 Uiso 1 1 calc R U . . .
N9 N 0.3613(6) 0.8366(5) 0.0057(4) 0.0210(11) Uani 1 1 d . . . . .
C16 C 0.4013(7) 0.9173(6) 0.1108(5) 0.0204(12) Uani 1 1 d . . . . .
N10 N 0.4716(7) 1.0465(5) 0.1346(5) 0.0245(11) Uani 1 1 d . . . . .
H10A H 0.490768 1.077288 0.082566 0.029 Uiso 1 1 calc R U . . .
H10B H 0.498663 1.100714 0.202368 0.029 Uiso 1 1 calc R U . . .
O1 O 0.6030(5) 1.2893(3) 0.3326(4) 0.0277(10) Uani 1 1 d G . . . .
H1D H 0.656176 1.354808 0.315821 0.042 Uiso 1 1 d G U . . .
H1E H 0.672089 1.291177 0.395691 0.042 Uiso 1 1 d G U . . .
O2 O 0.1281(9) -0.0011(4) 0.3071(5) 0.0597(17) Uani 1 1 d G . . . .
H2D H 0.223813 0.0399 0.368889 0.09 Uiso 1 1 d G U . . .
H2E H 0.050591 0.00709 0.323771 0.09 Uiso 1 1 d G U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.049(5) . ?
Au1 P1 2.2436(15) . ?
Au1 Au2 3.0512(3) . ?
Au2 N6 2.060(5) . ?
Au2 P2 2.2472(15) . ?
P1 C2 1.798(6) . ?
P1 C1 1.808(6) . ?
P1 C3 1.830(6) . ?
P2 C5 1.804(7) . ?
P2 C6 1.820(6) . ?
P2 C4 1.827(6) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 C4 1.538(9) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 H5C 0.98 . ?
C5 H5D 0.98 . ?
C5 H5E 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
N1 C9 1.363(7) . ?
N1 C7 1.369(8) . ?
C7 N2 1.314(8) . ?
C7 H7 0.95 . ?
N2 C8 1.372(7) . ?
C8 C9 1.391(8) . ?
C8 C11 1.414(8) . ?
C9 N3 1.358(7) . ?
N3 C10 1.327(8) . ?
C10 N4 1.351(8) . ?
C10 H10 0.95 . ?
N4 C11 1.354(7) . ?
C11 N5 1.339(7) . ?
N5 H5A 0.88 . ?
N5 H5B 0.88 . ?
N6 C12 1.358(8) . ?
N6 C14 1.375(8) . ?
C12 N7 1.328(8) . ?
C12 H12 0.95 . ?
N7 C13 1.385(8) . ?
C13 C14 1.398(8) . ?
C13 C16 1.405(8) . ?
C14 N8 1.346(8) . ?
N8 C15 1.322(8) . ?
C15 N9 1.353(8) . ?
C15 H15 0.95 . ?
N9 C16 1.355(8) . ?
C16 N10 1.340(8) . ?
N10 H10A 0.88 . ?
N10 H10B 0.88 . ?
O1 H1D 0.8696 . ?
O1 H1E 0.8702 . ?
O2 H2D 0.8699 . ?
O2 H2E 0.8697 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Au1 P1 177.63(14) . . ?
N1 Au1 Au2 92.37(14) . . ?
P1 Au1 Au2 89.98(4) . . ?
N6 Au2 P2 177.27(15) . . ?
N6 Au2 Au1 91.32(13) . . ?
P2 Au2 Au1 89.85(4) . . ?
C2 P1 C1 105.7(3) . . ?
C2 P1 C3 105.8(3) . . ?
C1 P1 C3 103.4(3) . . ?
C2 P1 Au1 114.6(2) . . ?
C1 P1 Au1 113.8(2) . . ?
C3 P1 Au1 112.54(19) . . ?
C5 P2 C6 106.0(3) . . ?
C5 P2 C4 106.5(3) . . ?
C6 P2 C4 102.5(3) . . ?
C5 P2 Au2 112.9(2) . . ?
C6 P2 Au2 114.6(2) . . ?
C4 P2 Au2 113.4(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 112.6(4) . . ?
C4 C3 H3A 109.1 . . ?
P1 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
P1 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 P2 111.5(4) . . ?
C3 C4 H4A 109.3 . . ?
P2 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
P2 C4 H4B 109.3 . . ?
H4A C4 H4B 108 . . ?
P2 C5 H5C 109.5 . . ?
P2 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
P2 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 N1 C7 103.3(5) . . ?
C9 N1 Au1 129.1(4) . . ?
C7 N1 Au1 127.2(4) . . ?
N2 C7 N1 116.1(5) . . ?
N2 C7 H7 121.9 . . ?
N1 C7 H7 121.9 . . ?
C7 N2 C8 102.8(5) . . ?
N2 C8 C9 110.2(5) . . ?
N2 C8 C11 132.1(5) . . ?
C9 C8 C11 117.6(5) . . ?
N3 C9 N1 127.1(5) . . ?
N3 C9 C8 125.3(5) . . ?
N1 C9 C8 107.6(5) . . ?
C10 N3 C9 111.4(5) . . ?
N3 C10 N4 130.0(6) . . ?
N3 C10 H10 115 . . ?
N4 C10 H10 115 . . ?
C10 N4 C11 117.5(5) . . ?
N5 C11 N4 119.6(5) . . ?
N5 C11 C8 122.1(5) . . ?
N4 C11 C8 118.3(5) . . ?
C11 N5 H5A 120 . . ?
C11 N5 H5B 120 . . ?
H5A N5 H5B 120 . . ?
C12 N6 C14 104.3(5) . . ?
C12 N6 Au2 128.2(4) . . ?
C14 N6 Au2 126.9(4) . . ?
N7 C12 N6 115.6(5) . . ?
N7 C12 H12 122.2 . . ?
N6 C12 H12 122.2 . . ?
C12 N7 C13 103.2(5) . . ?
N7 C13 C14 109.6(5) . . ?
N7 C13 C16 132.8(6) . . ?
C14 C13 C16 117.5(5) . . ?
N8 C14 N6 127.0(5) . . ?
N8 C14 C13 125.6(6) . . ?
N6 C14 C13 107.4(5) . . ?
C15 N8 C14 111.6(5) . . ?
N8 C15 N9 129.3(6) . . ?
N8 C15 H15 115.4 . . ?
N9 C15 H15 115.4 . . ?
C15 N9 C16 118.1(5) . . ?
N10 C16 N9 118.5(5) . . ?
N10 C16 C13 123.7(6) . . ?
N9 C16 C13 117.8(5) . . ?
C16 N10 H10A 120 . . ?
C16 N10 H10B 120 . . ?
H10A N10 H10B 120 . . ?
H1D O1 H1E 109.5 . . ?
H2D O2 H2E 109.5 . . ?

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
_geom_hbond_publ_flag
C1 H1B O2 0.98 2.57 3.5(3) 157 2 yes
C2 H2A N8 0.98 2.61 3.297(8) 127.5 . yes
C4 H4B O2 0.99 2.48 3.263(8) 136.2 . yes
C5 H5D O2 0.98 2.55 3.399(8) 144.8 . yes
C6 H6C N9 0.98 2.6 3.571(8) 172.9 2_565 yes
C7 H7 N6 0.95 2.64 3.393(8) 136.6 . yes
N5 H5A N7 0.88 2.32 3.125(7) 152 2_776 yes
N5 H5B N2 0.88 2.12 2.979(7) 165.7 2_776 yes
C12 H12 N4 0.95 2.64 3.364(8) 133.8 1_455 yes
N10 H10A N9 0.88 2.21 3.034(7) 156.8 2_675 yes
N10 H10B O1 0.88 2.15 2.970(7) 155.2 . yes



# END of CIF
_exptl_crystal_preparation       Luminescent
