#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105500.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_4105500
loop_
_publ_author_name
'Michael J. Katz'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Daniel B. Leznoff
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
CANADA   V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       1-778-782-4887
_publ_section_title
;
 Highly Birefringent Cyanoaurate Coordination Polymers: The Effect of
 Polarizable C-X Bonds (X = Cl, Br)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18435
_journal_page_last               18444
_journal_paper_doi               10.1021/ja907519c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C19 H11.48 Au2.00 Br1 N7 O0.74 Pb1'
_chemical_formula_sum            'C19 H11.48 Au2 Br N7 O0.74 Pb'
_chemical_formula_weight         1030.70
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.505(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7680(3)
_cell_length_b                   23.6668(7)
_cell_length_c                   11.2028(3)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    150
_cell_measurement_theta_max      44.017
_cell_measurement_theta_min      1.721
_cell_volume                     2162.87(12)
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_molecular_graphics    ORTEP/PovRay
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            111834
_diffrn_reflns_theta_full        29.932
_diffrn_reflns_theta_max         44.017
_diffrn_reflns_theta_min         1.721
_exptl_absorpt_coefficient_mu    23.171
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_description       plate
_exptl_crystal_F_000             1821.596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.19
_refine_diff_density_min         -2.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8448
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.019936
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0650
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0359
_reflns_limit_h_max              15
_reflns_limit_h_min              -17
_reflns_limit_k_max              45
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                7354
_reflns_number_total             16426
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.12
_oxford_diffrn_Wilson_scale      1349.09
_oxford_refine_ls_r_factor_ref   0.0305
_oxford_refine_ls_scale          0.03299(3)
_oxford_reflns_number_all        16426
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ja907519c_si_001_3.cif
_cod_data_source_block           Pb(BrTerpy)(mu-OH2)(0.5)[Au(CN)2]2
_cod_original_sg_symbol_H-M      'P 1 21/m 1 '
_cod_original_formula_sum        'C19 H11.48 Au2.00 Br1 N7 O0.74 Pb1'
_cod_database_code               4105500
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-y+1/2,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pb1 Pb 0.75125(3) 0.659397(8) -0.20403(2) 0.0170 1.0000 Uani D . . .
Br1 Br 0.74800(10) 0.36499(3) -0.35291(7) 0.0337 1.0000 Uani . . . .
Au1 Au 0.74850(3) 0.632498(9) 0.29287(2) 0.0189 1.0000 Uani . . . .
Au2 Au 0.51023(6) 0.7500 0.32177(4) 0.0388 1.0000 Uani DS T . .
Au31 Au 0.96449(10) 0.7500 0.42404(8) 0.0305 0.5202(10) Uani DS T P 1
Au32 Au 0.96544(11) 0.7500 0.29025(7) 0.0268 0.4798(10) Uani DS T P 2
O1 O 1.011(2) 0.750000(6) 0.8238(15) 0.0431 0.4798(10) Uani S T P 2
O11 O 0.697(2) 0.750000(6) -0.0615(13) 0.066(3) 0.5202(10) Uiso DS . P 1
O12 O 0.599(2) 0.750000(6) -0.1185(18) 0.066(3) 0.4798(10) Uiso DS . P 2
N3 N 1.0247(7) 0.6077(2) -0.0953(6) 0.0308 1.0000 Uani . . . .
N4 N 0.7471(6) 0.55026(19) -0.2204(4) 0.0164 1.0000 Uani . . . .
N5 N 0.4720(6) 0.6130(2) -0.2842(5) 0.0208 1.0000 Uani . . . .
N11 N 0.7303(7) 0.6247(2) 0.0079(5) 0.0250 1.0000 Uani . . . .
N12 N 0.7598(8) 0.6222(3) 0.5745(5) 0.0284 1.0000 Uani . . . .
N211 N 0.577(2) 0.7500 0.6151(8) 0.0361(13) 0.4798(10) Uiso DS . P 1
N212 N 0.5284(19) 0.7500 0.6053(8) 0.0361(13) 0.5202(10) Uiso DS . P 2
N221 N 0.3827(19) 0.7500 0.0225(7) 0.0361(13) 0.4798(10) Uiso DS . P 1
N222 N 0.4645(19) 0.7500 0.0318(8) 0.0361(13) 0.5202(10) Uiso DS . P 2
N311 N 0.9634(18) 0.7500 0.7035(8) 0.0338(13) 0.5202(10) Uiso DS . P 1
N312 N 0.9828(19) 0.7500 0.1491(9) 0.0338(13) 0.5202(10) Uiso DS . P 1
N321 N 0.9177(19) 0.7500 -0.0013(8) 0.0338(13) 0.4798(10) Uiso DS . P 2
N322 N 1.0303(19) 0.7500 0.5847(8) 0.0338(13) 0.4798(10) Uiso DS . P 2
C11 C 0.7360(9) 0.6286(3) 0.1120(7) 0.0271 1.0000 Uani . . . .
C12 C 0.7545(8) 0.6275(2) 0.4704(5) 0.0190 1.0000 Uani . . . .
C31 C 0.3394(8) 0.6443(3) -0.2994(6) 0.0280 1.0000 Uani . . . .
C32 C 0.1836(8) 0.6217(3) -0.3432(6) 0.0267 1.0000 Uani . . . .
C33 C 0.1628(8) 0.5649(3) -0.3730(7) 0.0292 1.0000 Uani . . . .
C34 C 0.3002(8) 0.5323(3) -0.3584(6) 0.0271 1.0000 Uani . . . .
C35 C 0.4536(7) 0.5576(2) -0.3116(5) 0.0179 1.0000 Uani . . . .
C41 C 0.6065(7) 0.5249(2) -0.2882(5) 0.0168 1.0000 Uani . . . .
C42 C 0.6007(7) 0.4692(3) -0.3332(6) 0.0207 1.0000 Uani . . . .
C43 C 0.7482(8) 0.4406(2) -0.3015(6) 0.0211 1.0000 Uani . . . .
C44 C 0.8945(8) 0.4664(3) -0.2301(6) 0.0231 1.0000 Uani . . . .
C45 C 0.8894(7) 0.5221(2) -0.1913(5) 0.0181 1.0000 Uani . . . .
C51 C 1.0410(7) 0.5523(3) -0.1141(5) 0.0186 1.0000 Uani . . . .
C52 C 1.1926(8) 0.5255(3) -0.0617(6) 0.0239 1.0000 Uani . . . .
C53 C 1.3278(8) 0.5574(3) 0.0082(6) 0.0292 1.0000 Uani . . . .
C54 C 1.3118(9) 0.6142(4) 0.0267(8) 0.0424 1.0000 Uani . . . .
C55 C 1.1582(9) 0.6368(4) -0.0259(9) 0.0519 1.0000 Uani . . . .
C211 C 0.5585(16) 0.7500 0.5092(7) 0.0361(13) 0.4798(10) Uiso DS . P 1
C212 C 0.5262(15) 0.7500 0.5036(8) 0.0361(13) 0.5202(10) Uiso DS . P 2
C221 C 0.4380(15) 0.7500 0.1319(7) 0.0361(13) 0.4798(10) Uiso DS . P 1
C222 C 0.4892(15) 0.7500 0.1394(8) 0.0361(13) 0.5202(10) Uiso DS . P 2
C311 C 0.9605(15) 0.7500 0.6010(8) 0.0338(13) 0.5202(10) Uiso DS . P 1
C312 C 0.9737(16) 0.7500 0.2479(8) 0.0338(13) 0.5202(10) Uiso DS . P 1
C321 C 0.9372(16) 0.7500 0.1050(8) 0.0338(13) 0.4798(10) Uiso DS . P 2
C322 C 1.0044(16) 0.7500 0.4780(8) 0.0338(13) 0.4798(10) Uiso DS . P 2
H11 H 1.1154 0.7500 0.8796 0.0554(17) 0.4798(10) Uiso RS . P 2
H12 H 1.0095 0.7500 0.7430 0.0554(17) 0.4798(10) Uiso RS . P 2
H111 H 0.6136 0.7500 -0.0325 0.0776(17) 0.5202(10) Uiso RS . P 1
H112 H 0.7928 0.7500 0.0056 0.0758(17) 0.5202(10) Uiso RS . P 1
H121 H 0.5318 0.7500 -0.0743 0.0841(17) 0.4798(10) Uiso RS . P 2
H122 H 0.7041 0.7500 -0.0632 0.0841(17) 0.4798(10) Uiso RS . P 2
H311 H 0.3543 0.6825 -0.2791 0.0353(17) 1.0000 Uiso R . . .
H321 H 0.0952 0.6447 -0.3539 0.0345(17) 1.0000 Uiso R . . .
H331 H 0.0581 0.5482 -0.4025 0.0364(17) 1.0000 Uiso R . . .
H341 H 0.2887 0.4942 -0.3792 0.0323(17) 1.0000 Uiso R . . .
H421 H 0.5026 0.4519 -0.3831 0.0273(17) 1.0000 Uiso R . . .
H441 H 0.9933 0.4475 -0.2088 0.0306(17) 1.0000 Uiso R . . .
H521 H 1.2009 0.4866 -0.0739 0.0304(17) 1.0000 Uiso R . . .
H531 H 1.4305 0.5401 0.0425 0.0372(17) 1.0000 Uiso R . . .
H541 H 1.4017 0.6368 0.0736 0.0477(17) 1.0000 Uiso R . . .
H551 H 1.1453 0.6749 -0.0112 0.0552(17) 1.0000 Uiso R . . .
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
N12 1_554 Pb1 O11 . 148.1(2) yes
N12 1_554 Pb1 N3 . 86.81(19) yes
O11 . Pb1 N3 . 114.6(4) yes
N12 1_554 Pb1 N4 . 66.93(16) yes
O11 . Pb1 N4 . 143.00(17) yes
N3 . Pb1 N4 . 62.92(17) yes
N12 1_554 Pb1 N5 . 83.09(17) yes
O11 . Pb1 N5 . 100.9(4) yes
N3 . Pb1 N5 . 125.17(17) yes
N4 . Pb1 N5 . 63.55(16) yes
N12 1_554 Pb1 N11 . 142.05(17) yes
O11 . Pb1 N11 . 68.7(2) yes
N3 . Pb1 N11 . 77.34(19) yes
N4 . Pb1 N11 . 75.16(15) yes
N5 . Pb1 N11 . 78.60(17) yes
Au2 . Au1 Au31 . 64.685(14) yes
Au2 . Au1 C11 . 108.2(2) yes
Au31 . Au1 C11 . 107.05(19) yes
Au2 . Au1 C12 . 75.82(18) yes
Au31 . Au1 C12 . 78.90(17) yes
C11 . Au1 C12 . 173.7(2) yes
Au1 . Au2 Au1 4_565 102.589(15) yes
Au1 . Au2 C211 . 101.0(2) yes
Au1 4_565 Au2 C211 . 101.0(2) yes
Au1 . Au2 C221 . 82.5(2) yes
Au1 4_565 Au2 C221 . 82.5(2) yes
C211 . Au2 C221 . 174.2(5) yes
Au1 . Au31 Au1 4_565 110.62(3) yes
Au1 . Au31 C311 . 102.76(19) yes
Au1 4_565 Au31 C311 . 102.76(19) yes
Au1 . Au31 C312 . 77.9(2) yes
Au1 4_565 Au31 C312 . 77.9(2) yes
C311 . Au31 C312 . 178.8(5) yes
Au1 . Au32 Au1 4_565 110.95(3) yes
Au1 . Au32 C321 . 98.8(2) yes
Au1 4_565 Au32 C321 . 98.8(2) yes
Au1 . Au32 C322 . 82.6(2) yes
Au1 4_565 Au32 C322 . 82.6(2) yes
C321 . Au32 C322 . 177.5(5) yes
H11 . O1 H12 . 109.5 no
Pb1 . O11 Pb1 4_565 99.1(3) yes
Pb1 . O11 H111 . 122.2 no
Pb1 4_565 O11 H111 . 122.2 no
Pb1 . O11 H112 . 99.9 no
Pb1 4_565 O11 H112 . 99.9 no
H111 . O11 H112 . 109.5 no
Pb1 . O12 Pb1 4_565 96.8(3) yes
Pb1 . O12 H121 . 131.6 no
Pb1 4_565 O12 H121 . 131.6 no
Pb1 . O12 H122 . 75.4 no
Pb1 4_565 O12 H122 . 75.4 no
H121 . O12 H122 . 109.5 no
Pb1 . N3 C51 . 121.7(4) yes
Pb1 . N3 C55 . 119.9(5) yes
C51 . N3 C55 . 118.2(6) yes
Pb1 . N4 C41 . 118.5(4) yes
Pb1 . N4 C45 . 119.3(4) yes
C41 . N4 C45 . 119.8(5) yes
Pb1 . N5 C31 . 119.2(4) yes
Pb1 . N5 C35 . 121.7(4) yes
C31 . N5 C35 . 119.1(6) yes
Pb1 . N11 C11 . 156.0(5) yes
Pb1 1_556 N12 C12 . 154.2(5) yes
C311 . N311 Pb1 1_556 121.2(5) yes
C321 . N321 Pb1 . 128.4(4) yes
Au1 . C11 N11 . 177.9(6) yes
N12 . C12 Au1 . 177.1(6) yes
N5 . C31 C32 . 122.1(6) yes
N5 . C31 H311 . 118.1 no
C32 . C31 H311 . 119.8 no
C31 . C32 C33 . 119.3(6) yes
C31 . C32 H321 . 119.7 no
C33 . C32 H321 . 121.0 no
C32 . C33 C34 . 118.7(6) yes
C32 . C33 H331 . 121.2 no
C34 . C33 H331 . 120.1 no
C33 . C34 C35 . 119.0(6) yes
C33 . C34 H341 . 120.1 no
C35 . C34 H341 . 121.0 no
C34 . C35 N5 . 121.7(6) yes
C34 . C35 C41 . 121.9(5) yes
N5 . C35 C41 . 116.3(5) yes
C35 . C41 N4 . 116.9(5) yes
C35 . C41 C42 . 120.9(5) yes
N4 . C41 C42 . 122.2(5) yes
C41 . C42 C43 . 117.3(5) yes
C41 . C42 H421 . 122.1 no
C43 . C42 H421 . 120.6 no
Br1 . C43 C42 . 119.4(5) yes
Br1 . C43 C44 . 119.8(5) yes
C42 . C43 C44 . 120.9(5) yes
C43 . C44 C45 . 118.1(6) yes
C43 . C44 H441 . 121.1 no
C45 . C44 H441 . 120.7 no
C44 . C45 N4 . 121.7(6) yes
C44 . C45 C51 . 121.1(5) yes
N4 . C45 C51 . 117.2(5) yes
C45 . C51 N3 . 116.1(5) yes
C45 . C51 C52 . 122.7(6) yes
N3 . C51 C52 . 121.2(6) yes
C51 . C52 C53 . 118.5(6) yes
C51 . C52 H521 . 120.0 no
C53 . C52 H521 . 121.6 no
C52 . C53 C54 . 120.5(6) yes
C52 . C53 H531 . 119.3 no
C54 . C53 H531 . 120.2 no
C53 . C54 C55 . 117.1(7) yes
C53 . C54 H541 . 122.0 no
C55 . C54 H541 . 120.8 no
C54 . C55 N3 . 124.5(8) yes
C54 . C55 H551 . 117.9 no
N3 . C55 H551 . 117.6 no
Au2 . C211 N211 . 176.3(9) yes
Au2 . C212 N212 . 177.1(8) yes
Au2 . C221 N221 . 174.0(9) yes
Au2 . C222 N222 . 174.8(8) yes
Au31 . C311 N311 . 177.9(8) yes
Au31 . C312 N312 . 178.4(9) yes
Au32 . C321 N321 . 178.6(9) yes
Au32 . C322 N322 . 178.4(9) yes
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
Pb1 N12 1_554 2.659(5) yes
Pb1 O11 . 2.817(6) yes
Pb1 N3 . 2.566(6) yes
Pb1 N4 . 2.589(5) yes
Pb1 N5 . 2.529(5) yes
Pb1 N11 . 2.581(5) yes
Br1 C43 . 1.878(5) yes
Au1 Au2 . 3.5635(4) yes
Au1 Au31 . 3.3821(5) yes
Au1 C11 . 1.991(7) yes
Au1 C12 . 1.974(5) yes
Au2 C211 . 1.985(7) yes
Au2 C221 . 1.984(7) yes
Au31 C311 . 1.996(7) yes
Au31 C312 . 2.005(7) yes
Au32 C321 . 1.997(7) yes
Au32 C322 . 2.003(7) yes
O1 H11 . 0.900 no
O1 H12 . 0.900 no
O11 H111 . 0.900 no
O11 H112 . 0.900 no
O12 H121 . 0.900 no
O12 H122 . 0.900 no
N3 C51 . 1.345(8) yes
N3 C55 . 1.334(9) yes
N4 C41 . 1.331(7) yes
N4 C45 . 1.346(7) yes
N5 C31 . 1.337(8) yes
N5 C35 . 1.341(7) yes
N11 C11 . 1.153(8) yes
N12 C12 . 1.157(7) yes
N211 C211 . 1.136(8) yes
N212 C212 . 1.133(8) yes
N221 C221 . 1.141(8) yes
N222 C222 . 1.145(8) yes
N311 C311 . 1.138(8) yes
N312 C312 . 1.138(8) yes
N321 C321 . 1.139(8) yes
N322 C322 . 1.132(8) yes
C31 C32 . 1.379(10) yes
C31 H311 . 0.929 no
C32 C33 . 1.382(10) yes
C32 H321 . 0.919 no
C33 C34 . 1.388(9) yes
C33 H331 . 0.941 no
C34 C35 . 1.388(9) yes
C34 H341 . 0.928 no
C35 C41 . 1.487(8) yes
C41 C42 . 1.406(8) yes
C42 C43 . 1.386(8) yes
C42 H421 . 0.931 no
C43 C44 . 1.381(9) yes
C44 C45 . 1.392(8) yes
C44 H441 . 0.926 no
C45 C51 . 1.477(8) yes
C51 C52 . 1.394(8) yes
C52 C53 . 1.382(9) yes
C52 H521 . 0.937 no
C53 C54 . 1.375(11) yes
C53 H531 . 0.935 no
C54 C55 . 1.365(11) yes
C54 H541 . 0.938 no
C55 H551 . 0.933 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 N221 1_656 180 0.90 2.30 3.204(10) yes
O1 H12 N322 . 174 0.90 1.85 2.745(10) yes
O1 H12 C311 . 165 0.90 1.49 2.369(10) yes
O11 H111 N221 . 175 0.90 2.32 3.220(10) yes
O11 H111 N222 . 177 0.90 1.71 2.607(10) yes
O12 H111 N222 . 127 0.92 1.71 2.386(10) yes
O11 H111 C222 . 155 0.90 2.54 3.373(10) yes
O12 H111 C222 . 149 0.92 2.54 3.366(10) yes
O11 H112 N312 . 177 0.90 1.84 2.742(10) yes
O11 H112 N321 . 125 0.90 1.13 1.803(10) yes
N321 H112 O12 . 129 1.13 1.75 2.613(10) yes
O11 H112 C312 . 154 0.90 2.59 3.426(10) yes
O11 H112 C321 . 179 0.90 1.35 2.246(10) yes
O12 H121 N221 . 180 0.90 1.98 2.882(10) yes
O12 H121 N222 . 164 0.90 1.51 2.386(10) yes
O12 H121 C222 . 150 0.90 2.56 3.366(10) yes
O12 H122 N321 . 162 0.90 1.74 2.613(10) yes
O12 H122 C321 . 167 0.90 2.22 3.100(10) yes
C32 H321 N322 1_454 134 0.92 2.59 3.299(10) yes
C55 H551 O1 1_554 127 0.93 2.52 3.177(10) yes
