#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302434.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_4302434
loop_
_publ_author_name
'Jean-Pascal Sutter'
'Sébastien Dhers'
'Jean-Pierre Costes'
'Carine Duhayon'
'Laure Vendier'
'Raghunathan Rajamani'
'S. Ramasesha'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       jean-pascal.sutter@lcc-toulouse.fr
_publ_contact_author_name        'J.-P. Sutter'
_publ_section_title
;
Hetero-Metallic {3d-4f-5d} Complexes: Preparation and Magnetic Behavior of
Trinuclear [(LMe2Ni-Ln){W(CN)8}] Compounds (Ln = Gd, Tb, Dy, Ho, Er, Y;
LMe2= Schiff base) and Variable SMM Characteristics for the Tb Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5820
_journal_page_last               5828
_journal_paper_doi               10.1021/ic900003m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H59 Ho1 N15 Ni1 O9 W1'
_chemical_formula_sum            'C44 H59 Ho N15 Ni O9 W'
_chemical_formula_weight         1349.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.4670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0236(4)
_cell_length_b                   26.0618(8)
_cell_length_c                   19.6674(6)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    180
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     5910.1(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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      180
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70157
_diffrn_reflns_theta_full        27.019
_diffrn_reflns_theta_max         28.743
_diffrn_reflns_theta_min         1.333
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Blessing, acta cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         10836
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001176
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.980 -0.979E-01 0.714 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0371
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0315
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                11706
_reflns_number_total             15205
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0333
_oxford_reflns_number_all        15158
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic900003m_si_006.cif
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C44 H59 Ho1 N15 Ni1 O9 W1'
_cod_database_code               4302434
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
W1 W 0.688358(12) 0.367861(6) 0.722305(8) 0.0229 1.0000 Uani . . . . . . .
Ni1 Ni 1.07086(4) 0.269008(18) 0.85097(2) 0.0254 1.0000 Uani . . . . . . .
Ho1 Ho 0.948168(18) 0.151196(7) 0.851146(10) 0.0345 1.0000 Uani . . . . . . .
N1 N 0.9151(3) 0.29090(12) 0.77711(17) 0.0278 1.0000 Uani . . . . . . .
N2 N 0.6859(5) 0.3094(2) 0.5727(2) 0.0614 1.0000 Uani . . . . . . .
N3 N 0.5731(3) 0.25270(15) 0.72713(19) 0.0392 1.0000 Uani . . . . . . .
N4 N 0.4390(4) 0.38453(18) 0.7594(3) 0.0566 1.0000 Uani . . . . . . .
N5 N 0.5146(5) 0.4322(2) 0.5894(3) 0.0768 1.0000 Uani . . . . . . .
N6 N 0.6978(5) 0.48704(17) 0.7818(3) 0.0695 1.0000 Uani . . . . . . .
N7 N 0.7687(4) 0.35882(18) 0.8973(2) 0.0549 1.0000 Uani . . . . . . .
N8 N 0.9007(3) 0.42759(15) 0.6775(2) 0.0417 1.0000 Uani . . . . . . .
N9 N 1.0645(3) 0.33281(13) 0.90817(18) 0.0333 1.0000 Uani . . . . . . .
N10 N 1.1665(3) 0.29884(13) 0.79271(17) 0.0297 1.0000 Uani . . . . . . .
N11 N 1.3205(3) 0.21991(18) 1.0374(2) 0.0490 1.0000 Uani . . . . . . .
N13 N 0.7082(4) 0.01826(17) 0.8237(3) 0.0617 1.0000 Uani . . . . . . .
N14 N 0.7613(4) 0.15333(17) 0.6201(2) 0.0576 1.0000 Uani D . . . . . .
N15 N 0.6181(4) 0.20886(17) 0.8894(2) 0.0498 1.0000 Uani . . . . . . .
C1 C 0.8366(3) 0.31678(14) 0.75487(19) 0.0261 1.0000 Uani . . . . . . .
C2 C 0.6896(4) 0.32883(18) 0.6252(2) 0.0411 1.0000 Uani . . . . . . .
C3 C 0.6117(3) 0.29320(16) 0.7262(2) 0.0323 1.0000 Uani . . . . . . .
C4 C 0.5263(4) 0.37854(16) 0.7479(2) 0.0371 1.0000 Uani . . . . . . .
C5 C 0.5768(4) 0.4097(2) 0.6346(3) 0.0492 1.0000 Uani . . . . . . .
C6 C 0.6948(4) 0.44572(17) 0.7610(3) 0.0435 1.0000 Uani . . . . . . .
C7 C 0.7411(4) 0.36162(16) 0.8370(2) 0.0344 1.0000 Uani . . . . . . .
C8 C 0.8270(3) 0.40756(15) 0.6928(2) 0.0293 1.0000 Uani . . . . . . .
C9 C 0.9136(6) 0.1102(2) 1.0180(3) 0.0682 1.0000 Uani . . . . . . .
C10 C 0.9684(4) 0.19842(19) 1.0172(2) 0.0405 1.0000 Uani . . . . . . .
C11 C 0.9689(4) 0.2062(2) 1.0867(2) 0.0461 1.0000 Uani . . . . . . .
C12 C 0.9956(5) 0.2539(2) 1.1168(2) 0.0506 1.0000 Uani . . . . . . .
C13 C 1.0215(4) 0.2934(2) 1.0778(2) 0.0491 1.0000 Uani . . . . . . .
C14 C 1.0199(4) 0.28709(19) 1.0060(2) 0.0416 1.0000 Uani . . . . . . .
C15 C 0.9915(4) 0.23886(17) 0.9756(2) 0.0376 1.0000 Uani . . . . . . .
C16 C 1.0447(4) 0.33184(18) 0.9688(2) 0.0408 1.0000 Uani . . . . . . .
C17 C 1.0802(4) 0.38284(16) 0.8792(3) 0.0404 1.0000 Uani . . . . . . .
C18 C 1.1831(4) 0.38662(17) 0.8484(2) 0.0387 1.0000 Uani . . . . . . .
C19 C 1.1662(4) 0.35436(15) 0.7808(2) 0.0351 1.0000 Uani . . . . . . .
C20 C 1.2318(3) 0.27124(17) 0.7662(2) 0.0357 1.0000 Uani . . . . . . .
C21 C 1.2322(4) 0.21549(17) 0.7614(2) 0.0357 1.0000 Uani . . . . . . .
C22 C 1.1493(4) 0.18333(16) 0.7768(2) 0.0326 1.0000 Uani . . . . . . .
C23 C 1.3163(5) 0.1939(2) 0.7318(3) 0.0510 1.0000 Uani . . . . . . .
C24 C 1.3166(5) 0.1424(2) 0.7167(3) 0.0613 1.0000 Uani . . . . . . .
C25 C 1.2323(5) 0.11086(19) 0.7295(3) 0.0495 1.0000 Uani . . . . . . .
C26 C 1.1501(4) 0.13057(17) 0.7592(2) 0.0400 1.0000 Uani . . . . . . .
C27 C 1.0569(6) 0.04951(19) 0.7581(3) 0.0643 1.0000 Uani . . . . . . .
C28 C 1.1873(5) 0.44312(17) 0.8250(3) 0.0547 1.0000 Uani . . . . . . .
C29 C 1.2953(4) 0.3729(2) 0.9029(3) 0.0521 1.0000 Uani . . . . . . .
C30 C 1.2439(4) 0.2184(2) 0.9754(3) 0.0492 1.0000 Uani . . . . . . .
C31 C 1.3984(7) 0.2640(3) 1.0571(4) 0.1004 1.0000 Uani . . . . . . .
C32 C 1.3239(6) 0.1803(3) 1.0907(3) 0.0812 1.0000 Uani . . . . . . .
C33 C 1.1477(5) 0.0635(2) 0.9344(3) 0.0541 1.0000 Uani . . . . . . .
C34 C 1.3328(12) 0.0983(5) 0.9282(7) 0.0682 0.5000 Uani D . . . . . .
C35 C 1.3009(12) 0.0060(5) 0.9399(8) 0.0726 0.5000 Uani D . . . . . .
C36 C 0.7610(5) 0.06123(19) 0.8217(3) 0.0542 1.0000 Uani . . . . . . .
C37 C 0.5817(7) 0.0136(3) 0.7897(5) 0.0975 1.0000 Uani . . . . . . .
C38 C 0.7716(8) -0.0258(2) 0.8591(4) 0.0862 1.0000 Uani . . . . . . .
C39 C 0.7872(5) 0.1740(2) 0.6819(3) 0.0543 1.0000 Uani . . . . . . .
C42 C 0.7151(4) 0.21078(19) 0.8719(2) 0.0426 1.0000 Uani . . . . . . .
C43 C 0.5627(6) 0.1598(3) 0.8959(4) 0.0704 1.0000 Uani . . . . . . .
C44 C 0.5579(6) 0.2545(3) 0.9001(3) 0.0699 1.0000 Uani . . . . . . .
C341 C 1.3385(12) 0.0698(5) 0.9222(7) 0.0682 0.5000 Uani D . . . . . .
C351 C 1.2865(12) -0.0077(5) 0.9778(8) 0.0726 0.5000 Uani D . . . . . .
O1 O 0.9446(3) 0.15228(12) 0.98086(17) 0.0474 1.0000 Uani . . . . . . .
O2 O 0.9864(3) 0.22775(11) 0.90823(14) 0.0355 1.0000 Uani . . . . . . .
O3 O 1.0710(2) 0.19904(10) 0.80780(15) 0.0322 1.0000 Uani . . . . . . .
O4 O 1.0630(3) 0.10301(11) 0.77536(18) 0.0465 1.0000 Uani . . . . . . .
O5 O 1.2317(3) 0.25085(13) 0.92888(17) 0.0448 1.0000 Uani . . . . . . .
O6 O 1.1064(3) 0.10728(14) 0.92146(19) 0.0504 1.0000 Uani . . . . . . .
O7 O 0.8664(3) 0.06990(12) 0.84896(19) 0.0482 1.0000 Uani . . . . . . .
O8 O 0.8405(4) 0.15237(16) 0.73694(19) 0.0631 1.0000 Uani . . . . . . .
O9 O 0.7656(3) 0.17224(14) 0.8584(2) 0.0558 1.0000 Uani . . . . . . .
N121 N 1.2511(7) 0.0438(3) 0.9478(4) 0.0400 0.5000 Uani D . . . . . .
N12 N 1.2549(7) 0.0574(3) 0.9307(4) 0.0400 0.5000 Uani D . . . . . .
C40 C 0.7802(13) 0.0977(3) 0.6180(8) 0.0764 0.5000 Uani D . . . . . .
C401 C 0.8214(12) 0.1091(5) 0.6023(8) 0.0764 0.5000 Uani D . . . . . .
C411 C 0.6859(13) 0.1802(7) 0.5600(8) 0.0764 0.5000 Uani D . . . . . .
C41 C 0.7167(13) 0.1777(7) 0.5540(8) 0.0764 0.5000 Uani D . . . . . .
H91 H 0.8962 0.0813 0.9867 0.1101 1.0000 Uiso R . . . . . .
H92 H 0.9783 0.1020 1.0583 0.1101 1.0000 Uiso R . . . . . .
H93 H 0.8474 0.1191 1.0341 0.1100 1.0000 Uiso R . . . . . .
H111 H 0.9511 0.1792 1.1124 0.0571 1.0000 Uiso R . . . . . .
H121 H 0.9970 0.2593 1.1644 0.0622 1.0000 Uiso R . . . . . .
H131 H 1.0411 0.3254 1.0995 0.0589 1.0000 Uiso R . . . . . .
H161 H 1.0459 0.3635 0.9913 0.0482 1.0000 Uiso R . . . . . .
H171 H 1.0930 0.4079 0.9173 0.0538 1.0000 Uiso R . . . . . .
H172 H 1.0092 0.3911 0.8426 0.0540 1.0000 Uiso R . . . . . .
H191 H 1.2291 0.3624 0.7603 0.0437 1.0000 Uiso R . . . . . .
H192 H 1.0926 0.3639 0.7470 0.0438 1.0000 Uiso R . . . . . .
H201 H 1.2851 0.2889 0.7477 0.0422 1.0000 Uiso R . . . . . .
H231 H 1.3725 0.2155 0.7225 0.0604 1.0000 Uiso R . . . . . .
H241 H 1.3732 0.1288 0.6977 0.0739 1.0000 Uiso R . . . . . .
H251 H 1.2312 0.0762 0.7186 0.0633 1.0000 Uiso R . . . . . .
H271 H 0.9950 0.0343 0.7732 0.0998 1.0000 Uiso R . . . . . .
H272 H 1.1296 0.0336 0.7823 0.1001 1.0000 Uiso R . . . . . .
H273 H 1.0419 0.0453 0.7077 0.0997 1.0000 Uiso R . . . . . .
H283 H 1.2507 0.4473 0.8050 0.0900 1.0000 Uiso R . . . . . .
H282 H 1.1968 0.4655 0.8647 0.0899 1.0000 Uiso R . . . . . .
H281 H 1.1154 0.4509 0.7898 0.0899 1.0000 Uiso R . . . . . .
H291 H 1.3592 0.3756 0.8829 0.0768 1.0000 Uiso R . . . . . .
H292 H 1.3069 0.3966 0.9417 0.0766 1.0000 Uiso R . . . . . .
H293 H 1.2916 0.3385 0.9197 0.0767 1.0000 Uiso R . . . . . .
H301 H 1.1951 0.1898 0.9657 0.0565 1.0000 Uiso R . . . . . .
H313 H 1.4771 0.2521 1.0739 0.1321 1.0000 Uiso R . . . . . .
H312 H 1.3779 0.2826 1.0942 0.1322 1.0000 Uiso R . . . . . .
H311 H 1.3881 0.2857 1.0158 0.1320 1.0000 Uiso R . . . . . .
H321 H 1.4029 0.1739 1.1189 0.1113 1.0000 Uiso R . . . . . .
H322 H 1.2783 0.1915 1.1214 0.1113 1.0000 Uiso R . . . . . .
H323 H 1.2909 0.1491 1.0669 0.1111 1.0000 Uiso R . . . . . .
H361 H 0.7147 0.0881 0.7971 0.0693 1.0000 Uiso R . . . . . .
H371 H 0.5658 -0.0215 0.7730 0.1391 1.0000 Uiso R . . . . . .
H372 H 0.5431 0.0212 0.8259 0.1391 1.0000 Uiso R . . . . . .
H373 H 0.5588 0.0382 0.7504 0.1392 1.0000 Uiso R . . . . . .
H383 H 0.7207 -0.0542 0.8555 0.1271 1.0000 Uiso R . . . . . .
H382 H 0.8056 -0.0178 0.9077 0.1271 1.0000 Uiso R . . . . . .
H381 H 0.8322 -0.0346 0.8385 0.1272 1.0000 Uiso R . . . . . .
H391 H 0.7631 0.2079 0.6849 0.0655 1.0000 Uiso R . . . . . .
H421 H 0.7483 0.2431 0.8694 0.0502 1.0000 Uiso R . . . . . .
H433 H 0.5152 0.1635 0.9268 0.1051 1.0000 Uiso R . . . . . .
H432 H 0.6213 0.1345 0.9140 0.1051 1.0000 Uiso R . . . . . .
H431 H 0.5165 0.1496 0.8502 0.1052 1.0000 Uiso R . . . . . .
H441 H 0.5401 0.2527 0.9443 0.1040 1.0000 Uiso R . . . . . .
H442 H 0.6061 0.2841 0.8993 0.1039 1.0000 Uiso R . . . . . .
H443 H 0.4874 0.2577 0.8625 0.1039 1.0000 Uiso R . . . . . .
H3511 H 1.2250 -0.0232 0.9918 0.0885 0.5000 Uiso R . . . . . .
H3512 H 1.3523 -0.0041 1.0179 0.0885 0.5000 Uiso R . . . . . .
H3513 H 1.3060 -0.0285 0.9432 0.0885 0.5000 Uiso R . . . . . .
H351 H 1.2406 -0.0169 0.9423 0.0885 0.5000 Uiso R . . . . . .
H352 H 1.3628 0.0035 0.9823 0.0885 0.5000 Uiso R . . . . . .
H353 H 1.3281 -0.0026 0.9005 0.0885 0.5000 Uiso R . . . . . .
H3411 H 1.3084 0.1021 0.9034 0.0785 0.5000 Uiso R . . . . . .
H3412 H 1.4053 0.0748 0.9613 0.0785 0.5000 Uiso R . . . . . .
H3413 H 1.3590 0.0504 0.8866 0.0785 0.5000 Uiso R . . . . . .
H341 H 1.2910 0.1296 0.9231 0.0785 0.5000 Uiso R . . . . . .
H342 H 1.3961 0.0995 0.9701 0.0785 0.5000 Uiso R . . . . . .
H343 H 1.3613 0.0933 0.8883 0.0785 0.5000 Uiso R . . . . . .
H401 H 0.7585 0.0867 0.5700 0.0865 0.5000 Uiso R . . . . . .
H402 H 0.8601 0.0907 0.6390 0.0865 0.5000 Uiso R . . . . . .
H403 H 0.7353 0.0798 0.6431 0.0865 0.5000 Uiso R . . . . . .
H4011 H 0.8717 0.0950 0.6443 0.0865 0.5000 Uiso R . . . . . .
H4012 H 0.8655 0.1198 0.5716 0.0865 0.5000 Uiso R . . . . . .
H4013 H 0.7667 0.0839 0.5791 0.0865 0.5000 Uiso R . . . . . .
H4111 H 0.6478 0.2087 0.5736 0.0865 0.5000 Uiso R . . . . . .
H4112 H 0.7287 0.1914 0.5289 0.0865 0.5000 Uiso R . . . . . .
H4113 H 0.6299 0.1556 0.5364 0.0865 0.5000 Uiso R . . . . . .
H411 H 0.7086 0.2126 0.5657 0.0865 0.5000 Uiso R . . . . . .
H412 H 0.7690 0.1754 0.5258 0.0865 0.5000 Uiso R . . . . . .
H413 H 0.6432 0.1646 0.5281 0.0865 0.5000 Uiso R . . . . . .
H331 H 1.1045 0.0357 0.9462 0.0639 0.5000 Uiso . . . . . . .
H332 H 1.0903 0.0382 0.9352 0.0639 0.5000 Uiso . . . . . . .
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 0.0033 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'
Ho -0.2175 4.6783 26.9049 2.0705 17.2940 0.1979 14.5583 11.4407 3.6384 92.6566
4.5680 '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'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 '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'
W -0.8490 6.8722 29.0818 1.7203 15.4300 9.2259 14.4327 0.3217 5.1198 57.0560
9.8875 '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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . W1 . C2 . 76.23(16) yes
C1 . W1 . C3 . 76.15(14) yes
C2 . W1 . C3 . 73.66(16) yes
C1 . W1 . C4 . 136.76(15) yes
C2 . W1 . C4 . 119.78(17) yes
C3 . W1 . C4 . 71.74(15) yes
C1 . W1 . C5 . 144.95(17) yes
C2 . W1 . C5 . 71.98(19) yes
C3 . W1 . C5 . 107.94(18) yes
C4 . W1 . C5 . 73.96(18) yes
C1 . W1 . C6 . 121.82(16) yes
C2 . W1 . C6 . 137.95(18) yes
C3 . W1 . C6 . 143.62(16) yes
C4 . W1 . C6 . 75.06(16) yes
C5 . W1 . C6 . 76.1(2) yes
C1 . W1 . C7 . 70.96(14) yes
C2 . W1 . C7 . 143.89(16) yes
C3 . W1 . C7 . 84.10(15) yes
C4 . W1 . C7 . 77.58(16) yes
C5 . W1 . C7 . 143.29(18) yes
C1 . W1 . C8 . 75.12(14) yes
C2 . W1 . C8 . 77.95(16) yes
C3 . W1 . C8 . 143.46(15) yes
C4 . W1 . C8 . 144.01(15) yes
C5 . W1 . C8 . 84.06(17) yes
C6 . W1 . C7 . 74.55(18) yes
C6 . W1 . C8 . 72.15(15) yes
C7 . W1 . C8 . 107.03(15) yes
N1 . Ni1 . N9 . 89.70(13) yes
N1 . Ni1 . N10 . 92.46(12) yes
N9 . Ni1 . N10 . 96.76(14) yes
N1 . Ni1 . O2 . 92.27(12) yes
N9 . Ni1 . O2 . 91.34(13) yes
N10 . Ni1 . O2 . 170.64(13) yes
N1 . Ni1 . O3 . 93.53(12) yes
N9 . Ni1 . O3 . 170.18(13) yes
N10 . Ni1 . O3 . 92.37(12) yes
O2 . Ni1 . O3 . 79.28(11) yes
N1 . Ni1 . O5 . 176.83(13) yes
N9 . Ni1 . O5 . 87.28(14) yes
N10 . Ni1 . O5 . 86.94(13) yes
O2 . Ni1 . O5 . 88.77(12) yes
O3 . Ni1 . O5 . 89.61(13) yes
O1 . Ho1 . O2 . 63.68(10) yes
O1 . Ho1 . O3 . 124.23(11) yes
O2 . Ho1 . O3 . 69.02(10) yes
O1 . Ho1 . O4 . 136.97(11) yes
O2 . Ho1 . O4 . 129.52(10) yes
O3 . Ho1 . O4 . 63.06(10) yes
O1 . Ho1 . O6 . 69.72(12) yes
O2 . Ho1 . O6 . 97.02(12) yes
O3 . Ho1 . O6 . 89.09(11) yes
O4 . Ho1 . O6 . 68.05(12) yes
O1 . Ho1 . O7 . 84.40(11) yes
O2 . Ho1 . O7 . 146.37(11) yes
O3 . Ho1 . O7 . 143.76(11) yes
O4 . Ho1 . O7 . 80.89(11) yes
O6 . Ho1 . O7 . 80.36(12) yes
O1 . Ho1 . O8 . 145.59(14) yes
O2 . Ho1 . O8 . 117.35(13) yes
O3 . Ho1 . O8 . 82.51(13) yes
O4 . Ho1 . O8 . 71.72(14) yes
O6 . Ho1 . O8 . 138.23(15) yes
O1 . Ho1 . O9 . 69.58(13) yes
O2 . Ho1 . O9 . 79.82(12) yes
O3 . Ho1 . O9 . 128.55(12) yes
O4 . Ho1 . O9 . 144.42(12) yes
O6 . Ho1 . O9 . 135.79(14) yes
O7 . Ho1 . O8 . 82.74(14) yes
O7 . Ho1 . O9 . 79.24(13) yes
O8 . Ho1 . O9 . 76.71(15) yes
Ni1 . N1 . C1 . 154.8(3) yes
Ni1 . N9 . C16 . 123.3(3) yes
Ni1 . N9 . C17 . 119.3(3) yes
C16 . N9 . C17 . 117.4(4) yes
Ni1 . N10 . C19 . 120.0(3) yes
Ni1 . N10 . C20 . 122.3(3) yes
C19 . N10 . C20 . 117.6(3) yes
C30 . N11 . C31 . 120.1(5) yes
C30 . N11 . C32 . 121.2(5) yes
C31 . N11 . C32 . 118.5(5) yes
C36 . N13 . C37 . 120.5(6) yes
C36 . N13 . C38 . 120.4(6) yes
C37 . N13 . C38 . 119.1(5) yes
C39 . N14 . C40 . 116.2(7) yes
C39 . N14 . C401 . 123.8(7) yes
C39 . N14 . C411 . 119.9(9) yes
C40 . N14 . C411 . 121.3(10) yes
C401 . N14 . C411 . 115.1(10) yes
C39 . N14 . C41 . 127.7(9) yes
C40 . N14 . C41 . 116.1(10) yes
C401 . N14 . C41 . 102.7(10) yes
C42 . N15 . C43 . 121.2(5) yes
C42 . N15 . C44 . 122.0(5) yes
C43 . N15 . C44 . 116.7(5) yes
W1 . C1 . N1 . 174.9(3) yes
W1 . C2 . N2 . 177.0(5) yes
W1 . C3 . N3 . 177.8(4) yes
W1 . C4 . N4 . 178.0(4) yes
W1 . C5 . N5 . 177.5(5) yes
W1 . C6 . N6 . 179.6(4) yes
W1 . C7 . N7 . 179.4(4) yes
W1 . C8 . N8 . 178.8(4) yes
O1 . C9 . H91 . 108.4 no
O1 . C9 . H92 . 108.8 no
H91 . C9 . H92 . 109.6 no
O1 . C9 . H93 . 110.0 no
H91 . C9 . H93 . 110.6 no
H92 . C9 . H93 . 109.4 no
C11 . C10 . C15 . 121.3(5) yes
C11 . C10 . O1 . 125.4(4) yes
C15 . C10 . O1 . 113.3(4) yes
C10 . C11 . C12 . 119.6(4) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 120.9 no
C11 . C12 . C13 . 120.0(4) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.0 no
C12 . C13 . C14 . 122.1(5) yes
C12 . C13 . H131 . 118.8 no
C14 . C13 . H131 . 119.2 no
C13 . C14 . C15 . 117.7(4) yes
C13 . C14 . C16 . 117.6(4) yes
C15 . C14 . C16 . 124.6(4) yes
C10 . C15 . C14 . 119.3(4) yes
C10 . C15 . O2 . 116.8(4) yes
C14 . C15 . O2 . 123.8(4) yes
C14 . C16 . N9 . 127.2(4) yes
C14 . C16 . H161 . 116.6 no
N9 . C16 . H161 . 116.2 no
N9 . C17 . C18 . 115.0(4) yes
N9 . C17 . H171 . 108.0 no
C18 . C17 . H171 . 107.1 no
N9 . C17 . H172 . 107.7 no
C18 . C17 . H172 . 109.5 no
H171 . C17 . H172 . 109.6 no
C17 . C18 . C19 . 112.6(4) yes
C17 . C18 . C28 . 106.1(4) yes
C19 . C18 . C28 . 105.7(4) yes
C17 . C18 . C29 . 111.4(4) yes
C19 . C18 . C29 . 111.0(4) yes
C28 . C18 . C29 . 109.8(4) yes
C18 . C19 . N10 . 114.1(3) yes
C18 . C19 . H191 . 108.2 no
N10 . C19 . H191 . 108.1 no
C18 . C19 . H192 . 108.8 no
N10 . C19 . H192 . 108.7 no
H191 . C19 . H192 . 108.8 no
N10 . C20 . C21 . 126.9(4) yes
N10 . C20 . H201 . 116.5 no
C21 . C20 . H201 . 116.6 no
C20 . C21 . C22 . 124.7(4) yes
C20 . C21 . C23 . 115.9(4) yes
C22 . C21 . C23 . 119.0(4) yes
C21 . C22 . C26 . 118.3(4) yes
C21 . C22 . O3 . 123.9(4) yes
C26 . C22 . O3 . 117.8(4) yes
C21 . C23 . C24 . 121.4(5) yes
C21 . C23 . H231 . 118.7 no
C24 . C23 . H231 . 119.9 no
C23 . C24 . C25 . 119.6(5) yes
C23 . C24 . H241 . 120.2 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.4(5) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.7 no
C22 . C26 . C25 . 121.2(4) yes
C22 . C26 . O4 . 113.0(4) yes
C25 . C26 . O4 . 125.8(4) yes
O4 . C27 . H271 . 108.7 no
O4 . C27 . H272 . 108.8 no
H271 . C27 . H272 . 110.2 no
O4 . C27 . H273 . 109.7 no
H271 . C27 . H273 . 109.7 no
H272 . C27 . H273 . 109.8 no
C18 . C28 . H283 . 109.0 no
C18 . C28 . H282 . 110.1 no
H283 . C28 . H282 . 110.1 no
C18 . C28 . H281 . 108.3 no
H283 . C28 . H281 . 109.7 no
H282 . C28 . H281 . 109.6 no
C18 . C29 . H291 . 110.4 no
C18 . C29 . H292 . 108.1 no
H291 . C29 . H292 . 109.0 no
C18 . C29 . H293 . 110.2 no
H291 . C29 . H293 . 109.2 no
H292 . C29 . H293 . 109.9 no
N11 . C30 . O5 . 125.5(5) yes
N11 . C30 . H301 . 116.9 no
O5 . C30 . H301 . 117.5 no
N11 . C31 . H313 . 109.3 no
N11 . C31 . H312 . 108.3 no
H313 . C31 . H312 . 109.9 no
N11 . C31 . H311 . 108.4 no
H313 . C31 . H311 . 110.8 no
H312 . C31 . H311 . 110.0 no
N11 . C32 . H321 . 110.9 no
N11 . C32 . H322 . 109.2 no
H321 . C32 . H322 . 109.4 no
N11 . C32 . H323 . 108.8 no
H321 . C32 . H323 . 109.4 no
H322 . C32 . H323 . 109.2 no
O6 . C33 . N121 . 135.0(6) yes
O6 . C33 . N12 . 116.1(6) yes
O6 . C33 . H331 . 122.1 no
N121 . C33 . H331 . 101.9 no
N12 . C33 . H331 . 121.8 no
O6 . C33 . H332 . 112.8 no
N121 . C33 . H332 . 112.1 no
N12 . C33 . H332 . 129.6 no
N12 . C34 . H341 . 108.2 no
N12 . C34 . H342 . 111.5 no
H341 . C34 . H342 . 109.5 no
N12 . C34 . H343 . 108.7 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
N12 . C35 . H351 . 108.7 no
N12 . C35 . H352 . 110.6 no
H351 . C35 . H352 . 109.5 no
N12 . C35 . H353 . 109.1 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
N13 . C36 . O7 . 126.2(5) yes
N13 . C36 . H361 . 115.9 no
O7 . C36 . H361 . 117.8 no
N13 . C37 . H371 . 108.0 no
N13 . C37 . H372 . 107.1 no
H371 . C37 . H372 . 110.6 no
N13 . C37 . H373 . 108.9 no
H371 . C37 . H373 . 111.4 no
H372 . C37 . H373 . 110.8 no
N13 . C38 . H383 . 110.0 no
N13 . C38 . H382 . 109.2 no
H383 . C38 . H382 . 109.2 no
N13 . C38 . H381 . 110.4 no
H383 . C38 . H381 . 109.4 no
H382 . C38 . H381 . 108.5 no
N14 . C39 . O8 . 124.7(6) yes
N14 . C39 . H391 . 117.2 no
O8 . C39 . H391 . 118.0 no
N15 . C42 . O9 . 123.6(5) yes
N15 . C42 . H421 . 118.2 no
O9 . C42 . H421 . 118.3 no
N15 . C43 . H433 . 109.7 no
N15 . C43 . H432 . 109.2 no
H433 . C43 . H432 . 110.2 no
N15 . C43 . H431 . 108.7 no
H433 . C43 . H431 . 109.7 no
H432 . C43 . H431 . 109.2 no
N15 . C44 . H441 . 110.0 no
N15 . C44 . H442 . 109.2 no
H441 . C44 . H442 . 110.2 no
N15 . C44 . H443 . 109.3 no
H441 . C44 . H443 . 109.3 no
H442 . C44 . H443 . 108.9 no
N121 . C341 . H3411 . 108.4 no
N121 . C341 . H3412 . 108.2 no
H3411 . C341 . H3412 . 109.5 no
N121 . C341 . H3413 . 111.8 no
H3411 . C341 . H3413 . 109.5 no
H3412 . C341 . H3413 . 109.5 no
N121 . C351 . H3511 . 110.0 no
N121 . C351 . H3512 . 108.8 no
H3511 . C351 . H3512 . 109.5 no
N121 . C351 . H3513 . 109.6 no
H3511 . C351 . H3513 . 109.5 no
H3512 . C351 . H3513 . 109.5 no
Ho1 . O1 . C9 . 125.6(3) yes
Ho1 . O1 . C10 . 117.6(2) yes
C9 . O1 . C10 . 116.7(4) yes
C15 . O2 . Ho1 . 128.6(3) yes
C15 . O2 . Ni1 . 123.0(3) yes
Ho1 . O2 . Ni1 . 104.74(12) yes
C22 . O3 . Ho1 . 128.7(2) yes
C22 . O3 . Ni1 . 124.1(3) yes
Ho1 . O3 . Ni1 . 105.10(12) yes
Ho1 . O4 . C27 . 126.9(3) yes
Ho1 . O4 . C26 . 116.0(2) yes
C27 . O4 . C26 . 116.4(4) yes
Ni1 . O5 . C30 . 125.2(3) yes
Ho1 . O6 . C33 . 142.2(3) yes
Ho1 . O7 . C36 . 122.9(3) yes
C39 . O8 . Ho1 . 153.5(4) yes
Ho1 . O9 . C42 . 137.6(3) yes
C351 . N121 . C341 . 113.9(10) yes
C351 . N121 . C33 . 126.2(9) yes
C341 . N121 . C33 . 119.2(9) yes
C35 . N12 . C34 . 117.8(10) yes
C35 . N12 . C33 . 116.8(9) yes
C34 . N12 . C33 . 124.8(9) yes
N14 . C40 . H401 . 108.8 no
N14 . C40 . H402 . 108.8 no
H401 . C40 . H402 . 109.5 no
N14 . C40 . H403 . 110.7 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
N14 . C401 . H4011 . 109.5 no
N14 . C401 . H4012 . 109.1 no
H4011 . C401 . H4012 . 109.5 no
N14 . C401 . H4013 . 109.8 no
H4011 . C401 . H4013 . 109.5 no
H4012 . C401 . H4013 . 109.5 no
N14 . C411 . H4111 . 112.8 no
N14 . C411 . H4112 . 110.2 no
H4111 . C411 . H4112 . 109.5 no
N14 . C411 . H4113 . 105.3 no
H4111 . C411 . H4113 . 109.5 no
H4112 . C411 . H4113 . 109.5 no
N14 . C41 . H4113 . 97.2 no
N14 . C41 . H411 . 104.2 no
H4113 . C41 . H411 . 113.9 no
N14 . C41 . H412 . 111.5 no
H4113 . C41 . H412 . 119.0 no
H411 . C41 . H412 . 109.5 no
N14 . C41 . H413 . 112.6 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
W1 . C1 . 2.171(4) yes
W1 . C2 . 2.167(5) yes
W1 . C3 . 2.164(4) yes
W1 . C4 . 2.164(4) yes
W1 . C5 . 2.156(5) yes
W1 . C6 . 2.161(5) yes
W1 . C7 . 2.169(4) yes
W1 . C8 . 2.175(4) yes
Ni1 . N1 . 2.097(3) yes
Ni1 . N9 . 2.021(3) yes
Ni1 . N10 . 1.997(3) yes
Ni1 . O2 . 2.026(3) yes
Ni1 . O3 . 2.012(3) yes
Ni1 . O5 . 2.152(3) yes
Ho1 . O1 . 2.564(3) yes
Ho1 . O2 . 2.272(3) yes
Ho1 . O3 . 2.275(3) yes
Ho1 . O4 . 2.622(3) yes
Ho1 . O6 . 2.313(3) yes
Ho1 . O7 . 2.331(3) yes
Ho1 . O8 . 2.253(4) yes
Ho1 . O9 . 2.305(4) yes
N1 . C1 . 1.142(5) yes
N2 . C2 . 1.140(6) yes
N3 . C3 . 1.155(5) yes
N4 . C4 . 1.146(6) yes
N5 . C5 . 1.148(6) yes
N6 . C6 . 1.149(6) yes
N7 . C7 . 1.141(6) yes
N8 . C8 . 1.140(5) yes
N9 . C16 . 1.280(6) yes
N9 . C17 . 1.457(5) yes
N10 . C19 . 1.466(5) yes
N10 . C20 . 1.280(5) yes
N11 . C30 . 1.303(6) yes
N11 . C31 . 1.464(8) yes
N11 . C32 . 1.464(7) yes
N13 . C36 . 1.294(6) yes
N13 . C37 . 1.483(9) yes
N13 . C38 . 1.443(8) yes
N14 . C39 . 1.284(6) yes
N14 . C40 . 1.471(8) yes
N14 . C401 . 1.455(8) yes
N14 . C411 . 1.450(13) yes
N14 . C41 . 1.411(13) yes
N15 . C42 . 1.307(6) yes
N15 . C43 . 1.464(7) yes
N15 . C44 . 1.440(7) yes
C9 . O1 . 1.426(5) yes
C9 . H91 . 0.957 no
C9 . H92 . 0.964 no
C9 . H93 . 0.965 no
C10 . C11 . 1.382(6) yes
C10 . C15 . 1.409(6) yes
C10 . O1 . 1.386(6) yes
C11 . C12 . 1.375(7) yes
C11 . H111 . 0.925 no
C12 . C13 . 1.371(7) yes
C12 . H121 . 0.943 no
C13 . C14 . 1.416(6) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.393(6) yes
C14 . C16 . 1.453(7) yes
C15 . O2 . 1.340(5) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.528(6) yes
C17 . H171 . 0.974 no
C17 . H172 . 0.972 no
C18 . C19 . 1.537(6) yes
C18 . C28 . 1.548(6) yes
C18 . C29 . 1.510(7) yes
C19 . H191 . 0.976 no
C19 . H192 . 0.976 no
C20 . C21 . 1.456(6) yes
C20 . H201 . 0.941 no
C21 . C22 . 1.399(6) yes
C21 . C23 . 1.419(6) yes
C22 . C26 . 1.418(6) yes
C22 . O3 . 1.324(5) yes
C23 . C24 . 1.375(8) yes
C23 . H231 . 0.936 no
C24 . C25 . 1.382(8) yes
C24 . H241 . 0.935 no
C25 . C26 . 1.381(6) yes
C25 . H251 . 0.928 no
C26 . O4 . 1.379(6) yes
C27 . O4 . 1.432(6) yes
C27 . H271 . 0.961 no
C27 . H272 . 0.962 no
C27 . H273 . 0.962 no
C28 . H283 . 0.958 no
C28 . H282 . 0.955 no
C28 . H281 . 0.963 no
C29 . H291 . 0.960 no
C29 . H292 . 0.960 no
C29 . H293 . 0.960 no
C30 . O5 . 1.225(6) yes
C30 . H301 . 0.933 no
C31 . H313 . 0.961 no
C31 . H312 . 0.964 no
C31 . H311 . 0.969 no
C32 . H321 . 0.969 no
C32 . H322 . 0.968 no
C32 . H323 . 0.967 no
C33 . O6 . 1.242(6) yes
C33 . N121 . 1.301(10) yes
C33 . N12 . 1.322(10) yes
C33 . H331 . 0.958 no
C33 . H332 . 0.957 no
C34 . N12 . 1.429(15) yes
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . N12 . 1.439(16) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . O7 . 1.248(6) yes
C36 . H361 . 0.940 no
C37 . H371 . 0.971 no
C37 . H372 . 0.974 no
C37 . H373 . 0.983 no
C38 . H383 . 0.951 no
C38 . H382 . 0.950 no
C38 . H381 . 0.956 no
C39 . O8 . 1.227(6) yes
C39 . H391 . 0.938 no
C42 . O9 . 1.241(6) yes
C42 . H421 . 0.940 no
C43 . H433 . 0.949 no
C43 . H432 . 0.958 no
C43 . H431 . 0.952 no
C44 . H441 . 0.954 no
C44 . H442 . 0.968 no
C44 . H443 . 0.956 no
C341 . N121 . 1.456(15) yes
C341 . H3411 . 0.950 no
C341 . H3412 . 0.950 no
C341 . H3413 . 0.950 no
C351 . N121 . 1.477(16) yes
C351 . H3511 . 0.950 no
C351 . H3512 . 0.950 no
C351 . H3513 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C401 . H4011 . 0.950 no
C401 . H4012 . 0.950 no
C401 . H4013 . 0.950 no
C411 . H4111 . 0.950 no
C411 . H4112 . 0.950 no
C411 . H4113 . 0.950 no
C41 . H4113 . 1.156 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_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
C19 . H191 . N4 1_655 157 0.98 2.59 3.513(10) yes
C23 . H231 . N3 1_655 160 0.94 2.58 3.472(10) yes
C25 . H251 . N6 3_746 159 0.93 2.48 3.358(10) yes
C29 . H293 . O5 . 162 0.96 2.42 3.344(10) yes
C30 . H301 . O6 . 164 0.93 2.45 3.354(10) yes
C37 . H371 . N4 3_646 170 0.97 2.53 3.488(10) yes
C35 . H353 . N5 3_746 122 0.95 2.51 3.113(10) yes
C34 . H3412 . N5 4_655 137 1.11 2.50 3.395(10) yes
C341 . H3412 . N5 4_655 153 0.95 2.50 3.369(10) yes
C34 . H342 . N5 4_655 154 0.95 2.51 3.395(10) yes
C411 . H411 . N2 . 157 0.89 2.55 3.377(10) yes
C41 . H411 . N2 . 169 0.95 2.55 3.483(10) yes
