#------------------------------------------------------------------------------
#$Date: 2016-06-17 01:44:05 +0300 (Fri, 17 Jun 2016) $
#$Revision: 183564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/50/4125038.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_4125038
loop_
_publ_author_name
'Hill, Joshua A.'
'Thompson, Amber L.'
'Goodwin, Andrew L.'
_publ_section_title
;
 Dicyanometallates as Model Extended Frameworks.
;
_journal_issue                   18
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5886
_journal_page_last               5896
_journal_paper_doi               10.1021/jacs.5b13446
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
;
C6 Ag3 Cd N6, C36 H30 N P2, 3(C2 H6 O), 0.437(O) 0.873(H)
;
_chemical_formula_sum            'C48 H48.87 Ag3 Cd N7 O3.44 P2'
_chemical_formula_weight         1276.78
_chemical_name_systematic
;
bis(triphenylphosphoranylidene)ammonium cadmium dicyanoaurate ethanolate
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-01-11
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7394(3)
_cell_length_b                   21.7394(3)
_cell_length_c                   21.7394(3)
_cell_measurement_reflns_used    18224
_cell_measurement_temperature    150
_cell_measurement_theta_max      31
_cell_measurement_theta_min      4
_cell_volume                     10274.1(2)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63097
_diffrn_reflns_theta_full        26.747
_diffrn_reflns_theta_max         30.744
_diffrn_reflns_theta_min         3.246
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5058.968
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     579
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0022535
_refine_ls_shift/su_mean         0.0000864
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² +26.68P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0875
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0875
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              2
_reflns_number_gt                4123
_reflns_number_total             5085
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.98
_oxford_diffrn_Wilson_scale      2.01
_oxford_refine_ls_r_factor_ref   0.0490
_oxford_refine_ls_scale          0.8185(16)
_oxford_reflns_number_all        5085
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 086jah1
_cod_data_source_file            ja5b13446_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125033--4125042.cif.
;
_cod_original_sg_symbol_H-M      'P a -3 '
_cod_database_code               4125038
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
z,x,y
-z,-x,-y
-y+1/2,-z,x+1/2
y+1/2,z,-x+1/2
-y,-z,-x
y,z,x
-z,x+1/2,-y+1/2
z,-x+1/2,y+1/2
-z+1/2,x+1/2,y
z+1/2,-x+1/2,-y
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-y,z+1/2,-x+1/2
y,-z+1/2,x+1/2
y+1/2,-z+1/2,-x
-y+1/2,z+1/2,x
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
-z+1/2,-x,y+1/2
z+1/2,x,-y+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_refinement_flags_occupancy
_atom_site_disorder_group
Cd1 Cd 0.0000 0.5000 0.5000 0.0152 1.0000 Uani S T . .
Cd2 Cd 0.5000 0.5000 0.5000 0.0200 1.0000 Uani S T . .
Ag3 Ag 0.249542(10) 0.515976(13) 0.504257(12) 0.0407 1.0000 Uani . . . .
C4 C 0.15624(13) 0.51645(14) 0.51497(15) 0.0331 1.0000 Uani . . . .
N5 N 0.10393(11) 0.51508(12) 0.51750(12) 0.0322 1.0000 Uani . . . .
C6 C 0.34268(13) 0.51295(14) 0.49160(15) 0.0347 1.0000 Uani . . . .
N7 N 0.39486(12) 0.51098(13) 0.48775(13) 0.0369 1.0000 Uani . . . .
P8 P 0.18497(3) 0.31503(3) 0.68497(3) 0.0212 1.0000 Uani S T . .
N9 N 0.22610(11) 0.27390(11) 0.72610(11) 0.0368 1.0000 Uani S T . .
P10 P 0.26708(3) 0.23292(3) 0.76708(3) 0.0202 1.0000 Uani S T . .
C20 C 0.11253(9) 0.27875(11) 0.66844(12) 0.0297 1.0000 Uani D . . .
C21 C 0.11036(10) 0.21553(11) 0.66384(15) 0.0423 1.0000 Uani D . . .
C22 C 0.05578(15) 0.18660(11) 0.64860(17) 0.0616 1.0000 Uani D . . .
C23 C 0.00366(11) 0.22095(17) 0.63782(17) 0.0713 1.0000 Uani D . . .
C24 C 0.00574(10) 0.28427(16) 0.6428(2) 0.0704 1.0000 Uani D . . .
C25 C 0.06011(12) 0.31311(10) 0.65844(15) 0.0503 1.0000 Uani D . . .
C30 C 0.22254(9) 0.17331(9) 0.80379(10) 0.0234 1.0000 Uani D . . .
C31 C 0.24860(9) 0.11688(10) 0.81790(14) 0.0340 1.0000 Uani D . . .
C32 C 0.21373(12) 0.07198(9) 0.84690(15) 0.0444 1.0000 Uani D . . .
C33 C 0.15282(12) 0.08343(12) 0.86144(14) 0.0474 1.0000 Uani D . . .
C34 C 0.12669(9) 0.13988(13) 0.84719(14) 0.0467 1.0000 Uani D . . .
C35 C 0.16160(10) 0.18483(10) 0.81846(13) 0.0350 1.0000 Uani D . . .
O501 O 0.2872(3) 0.6512(3) 0.5518(3) 0.0760 0.489(2) Uani D U P 1
C502 C 0.3330(4) 0.6809(5) 0.5126(3) 0.0756 0.489(2) Uani D U P 1
C503 C 0.3201(5) 0.6717(5) 0.4469(3) 0.0744 0.489(2) Uani D U P 1
O511 O 0.3710(3) 0.6525(3) 0.4316(3) 0.0803 0.511(2) Uani D U P 2
C512 C 0.3300(5) 0.7006(3) 0.4575(4) 0.0809 0.511(2) Uani D . P 2
C513 C 0.2976(4) 0.6794(5) 0.5139(4) 0.0798 0.511(2) Uani D . P 2
O101 O 0.3935(2) 0.3935(2) 0.3935(2) 0.0522 0.437(7) Uani S T P .
H211 H 0.1465 0.1921 0.6710 0.0523 1.0000 Uiso R . . .
H221 H 0.0543 0.1430 0.6457 0.0758 1.0000 Uiso R . . .
H231 H -0.0337 0.2011 0.6268 0.0860 1.0000 Uiso R . . .
H241 H -0.0305 0.3076 0.6357 0.0855 1.0000 Uiso R . . .
H251 H 0.0616 0.3566 0.6621 0.0620 1.0000 Uiso R . . .
H311 H 0.2904 0.1089 0.8080 0.0417 1.0000 Uiso R . . .
H321 H 0.2315 0.0333 0.8567 0.0544 1.0000 Uiso R . . .
H331 H 0.1288 0.0527 0.8811 0.0580 1.0000 Uiso R . . .
H341 H 0.0849 0.1475 0.8574 0.0559 1.0000 Uiso R . . .
H351 H 0.1434 0.2233 0.8087 0.0428 1.0000 Uiso R . . .
H5021 H 0.3361 0.7233 0.5226 0.0830 0.489(2) Uiso DR . P 1
H5022 H 0.3710 0.6611 0.5210 0.0830 0.489(2) Uiso DR . P 1
H5031 H 0.3523 0.6903 0.4239 0.0804 0.489(2) Uiso DR . P 1
H5032 H 0.2823 0.6916 0.4379 0.0804 0.489(2) Uiso DR . P 1
H5033 H 0.3172 0.6294 0.4363 0.0804 0.489(2) Uiso DR . P 1
H5121 H 0.3553 0.7346 0.4681 0.0887 0.511(2) Uiso DR . P 2
H5122 H 0.3011 0.7129 0.4271 0.0887 0.511(2) Uiso DR . P 2
H5131 H 0.2732 0.7124 0.5287 0.0868 0.511(2) Uiso DR . P 2
H5132 H 0.3261 0.6674 0.5448 0.0868 0.511(2) Uiso DR . P 2
H5133 H 0.2719 0.6456 0.5038 0.0868 0.511(2) Uiso DR . P 2
H1011 H 0.3797 0.4256 0.4198 0.1285 0.291(4) Uiso R . P .
H5012 H 0.2482 0.6685 0.5428 0.0946 0.489(2) Uiso DR . P 1
H5111 H 0.3779 0.6124 0.4473 0.0994 0.511(2) Uiso DR . P 2
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
Cd -0.8075 1.2024 19.2214 0.5946 17.6444 6.9089 4.4610 24.7008 1.6029 87.4825
5.0694 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156
5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 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'
C 0.0033 0.0016 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'
O 0.0106 0.0060 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
N5 2_566 Cd1 N5 14_456 89.93(9) yes
N5 2_566 Cd1 N5 13_555 90.07(9) yes
N5 14_456 Cd1 N5 13_555 179.995 yes
N5 2_566 Cd1 N5 8_455 90.07(9) yes
N5 14_456 Cd1 N5 8_455 89.93(9) yes
N5 13_555 Cd1 N5 8_455 90.07(9) yes
N5 2_566 Cd1 N5 7_565 89.93(9) yes
N5 14_456 Cd1 N5 7_565 90.07(9) yes
N5 13_555 Cd1 N5 7_565 89.93(9) yes
N5 8_455 Cd1 N5 7_565 179.995 yes
N5 2_566 Cd1 N5 . 179.995 yes
N5 14_456 Cd1 N5 . 90.07(9) yes
N5 13_555 Cd1 N5 . 89.93(9) yes
N5 8_455 Cd1 N5 . 89.93(9) yes
N5 7_565 Cd1 N5 . 90.07(9) yes
N7 2_666 Cd2 N7 5_555 89.99(10) yes
N7 2_666 Cd2 N7 6_666 90.01(10) yes
N7 5_555 Cd2 N7 6_666 179.995 yes
N7 2_666 Cd2 N7 9_666 90.01(10) yes
N7 5_555 Cd2 N7 9_666 89.99(10) yes
N7 6_666 Cd2 N7 9_666 90.01(10) yes
N7 2_666 Cd2 N7 10_555 89.99(10) yes
N7 5_555 Cd2 N7 10_555 90.01(10) yes
N7 6_666 Cd2 N7 10_555 89.99(10) yes
N7 9_666 Cd2 N7 10_555 179.995 yes
N7 2_666 Cd2 N7 . 179.995 yes
N7 5_555 Cd2 N7 . 90.01(10) yes
N7 6_666 Cd2 N7 . 89.99(10) yes
N7 9_666 Cd2 N7 . 89.99(10) yes
N7 10_555 Cd2 N7 . 90.01(10) yes
C4 . Ag3 C6 . 178.04(12) yes
Ag3 . C4 N5 . 175.8(3) yes
Cd1 . N5 C4 . 166.1(2) yes
Ag3 . C6 N7 . 176.5(3) yes
Cd2 . N7 C6 . 168.5(3) yes
C20 7_565 P8 C20 14_456 107.27(9) yes
C20 7_565 P8 N9 . 111.59(8) yes
C20 14_456 P8 N9 . 111.59(8) yes
C20 7_565 P8 C20 . 107.27(9) yes
C20 14_456 P8 C20 . 107.27(9) yes
N9 . P8 C20 . 111.59(8) yes
P8 . N9 P10 . 179.993 yes
C30 14_456 P10 C30 7_565 107.77(8) yes
C30 14_456 P10 N9 . 111.12(8) yes
C30 7_565 P10 N9 . 111.12(8) yes
C30 14_456 P10 C30 . 107.77(8) yes
C30 7_565 P10 C30 . 107.77(8) yes
N9 . P10 C30 . 111.12(8) yes
P8 . C20 C21 . 118.80(14) yes
P8 . C20 C25 . 121.16(14) yes
C21 . C20 C25 . 119.998(4) yes
C20 . C21 C22 . 119.998(4) yes
C20 . C21 H211 . 119.7 no
C22 . C21 H211 . 120.3 no
C21 . C22 C23 . 119.998(4) yes
C21 . C22 H221 . 119.9 no
C23 . C22 H221 . 120.1 no
C22 . C23 C24 . 119.999(4) yes
C22 . C23 H231 . 120.0 no
C24 . C23 H231 . 120.0 no
C23 . C24 C25 . 119.998(4) yes
C23 . C24 H241 . 119.5 no
C25 . C24 H241 . 120.5 no
C24 . C25 C20 . 119.998(4) yes
C24 . C25 H251 . 120.1 no
C20 . C25 H251 . 119.9 no
P10 . C30 C31 . 120.96(11) yes
P10 . C30 C35 . 119.03(11) yes
C31 . C30 C35 . 119.999(4) yes
C30 . C31 C32 . 120.000(4) yes
C30 . C31 H311 . 120.2 no
C32 . C31 H311 . 119.8 no
C31 . C32 C33 . 120.000(4) yes
C31 . C32 H321 . 120.3 no
C33 . C32 H321 . 119.7 no
C32 . C33 C34 . 120.000(4) yes
C32 . C33 H331 . 120.1 no
C34 . C33 H331 . 119.9 no
C33 . C34 C35 . 120.000(4) yes
C33 . C34 H341 . 119.6 no
C35 . C34 H341 . 120.4 no
C34 . C35 C30 . 120.000(4) yes
C34 . C35 H351 . 119.6 no
C30 . C35 H351 . 120.4 no
C502 . O501 H5012 . 108.2 no
O501 . C502 C503 . 112.239 yes
O501 . C502 H5021 . 110.1 no
C503 . C502 H5021 . 111.6 no
O501 . C502 H5022 . 106.2 no
C503 . C502 H5022 . 106.9 no
H5021 . C502 H5022 . 109.5 no
C502 . C503 H5031 . 108.3 no
C502 . C503 H5032 . 107.7 no
H5031 . C503 H5032 . 109.5 no
C502 . C503 H5033 . 112.4 no
H5031 . C503 H5033 . 109.5 no
H5032 . C503 H5033 . 109.5 no
C512 . O511 H5111 . 127.2 no
O511 . C512 C513 . 112.239 yes
O511 . C512 H5121 . 107.0 no
C513 . C512 H5121 . 108.4 no
O511 . C512 H5122 . 109.2 no
C513 . C512 H5122 . 110.4 no
H5121 . C512 H5122 . 109.5 no
C512 . C513 H5131 . 108.1 no
C512 . C513 H5132 . 111.1 no
H5131 . C513 H5132 . 109.5 no
C512 . C513 H5133 . 109.2 no
H5131 . C513 H5133 . 109.5 no
H5132 . C513 H5133 . 109.5 no
H1011 10_555 O101 H1011 5_555 89.0 no
H1011 10_555 O101 H1011 . 89.0 no
H1011 5_555 O101 H1011 . 89.0 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
Cd1 N5 2_566 2.315(2) yes
Cd1 N5 14_456 2.315(2) yes
Cd1 N5 13_555 2.315(2) yes
Cd1 N5 8_455 2.315(2) yes
Cd1 N5 7_565 2.315(2) yes
Cd1 N5 . 2.315(2) yes
Cd2 N7 2_666 2.314(3) yes
Cd2 N7 5_555 2.314(3) yes
Cd2 N7 6_666 2.314(3) yes
Cd2 N7 9_666 2.314(3) yes
Cd2 N7 10_555 2.314(3) yes
Cd2 N7 . 2.314(3) yes
Ag3 C4 . 2.042(3) yes
Ag3 C6 . 2.044(3) yes
C4 N5 . 1.139(4) yes
C6 N7 . 1.138(4) yes
P8 C20 7_565 1.7977(17) yes
P8 C20 14_456 1.7977(17) yes
P8 N9 . 1.548(4) yes
P8 C20 . 1.7977(17) yes
N9 P10 . 1.543(4) yes
P10 C30 14_456 1.8038(16) yes
P10 C30 7_565 1.8038(16) yes
P10 C30 . 1.8038(16) yes
C20 C21 . 1.379(2) yes
C20 C25 . 1.380(2) yes
C21 C22 . 1.383(2) yes
C21 H211 . 0.950 no
C22 C23 . 1.377(3) yes
C22 H221 . 0.950 no
C23 C24 . 1.382(3) yes
C23 H231 . 0.950 no
C24 C25 . 1.380(2) yes
C24 H241 . 0.950 no
C25 H251 . 0.950 no
C30 C31 . 1.386(2) yes
C30 C35 . 1.385(2) yes
C31 C32 . 1.387(2) yes
C31 H311 . 0.950 no
C32 C33 . 1.384(2) yes
C32 H321 . 0.950 no
C33 C34 . 1.387(2) yes
C33 H331 . 0.950 no
C34 C35 . 1.386(2) yes
C34 H341 . 0.950 no
C35 H351 . 0.950 no
O501 C502 . 1.459(6) yes
O501 H5012 . 0.950 no
C502 C503 . 1.469(5) yes
C502 H5021 . 0.950 no
C502 H5022 . 0.950 no
C503 H5031 . 0.950 no
C503 H5032 . 0.950 no
C503 H5033 . 0.950 no
O511 C512 . 1.485(6) yes
O511 H5111 . 0.950 no
C512 C513 . 1.487(5) yes
C512 H5121 . 0.950 no
C512 H5122 . 0.950 no
C513 H5131 . 0.950 no
C513 H5132 . 0.950 no
C513 H5133 . 0.950 no
O101 H1011 10_555 0.950 no
O101 H1011 5_555 0.950 no
O101 H1011 . 0.950 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
C35 H351 O501 24_456 136 0.95 2.58 3.330(6) yes
O101 H1011 C6 . 180 0.95 2.59 3.536(6) yes
O101 H1011 N7 . 154 0.95 2.40 3.273(6) yes
O511 H5111 C6 . 153 0.95 2.49 3.360(6) yes
O511 H5111 N7 . 180 0.95 2.40 3.351(6) yes
loop_
_oxford_twin_element_scale_factors
0.9965(5)
0.0035(5)
