#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021096.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_7021096
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Wu, Jiang'
'Lv, Dong-Yu'
'Tang, Yu'
'Zhu, Kongyang'
'Wu, Jincai'
_publ_section_title
;
 Lanthanide coordination polymers based on 5-(2'-carboxylphenyl)
 nicotinate: syntheses, structure diversity, dehydration/hydration,
 luminescence and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4822
_journal_page_last               4830
_journal_paper_doi               10.1039/c2dt32674d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C38 H25 Ho N4 O9'
_chemical_formula_weight         846.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.7627(5)
_cell_length_b                   30.7627(5)
_cell_length_c                   17.9693(3)
_cell_measurement_temperature    293(2)
_cell_volume                     14726.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14649
_diffrn_reflns_theta_full        72.58
_diffrn_reflns_theta_max         72.58
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    5.080
_exptl_absorpt_correction_T_max  0.6306
_exptl_absorpt_correction_T_min  0.5162
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+24.2139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                5887
_reflns_number_total             6395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32674d.txt
_cod_data_source_block           159_2_ho
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        14726.8(4)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7021096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ho1 Ho 0.507898(6) 0.543257(6) 0.415166(9) 0.02284(7) Uani 1 1 d .
O1 O 0.45624(8) 0.52533(8) 0.30560(11) 0.0422(5) Uani 1 1 d .
O2 O 0.43591(7) 0.55474(8) 0.40214(10) 0.0376(4) Uani 1 1 d .
O3 O 0.27025(8) 0.54587(10) 0.61994(12) 0.0545(6) Uani 1 1 d .
H3 H 0.2441 0.5268 0.6418 0.082 Uiso 1 1 calc R
O4 O 0.23316(9) 0.49333(9) 0.52640(14) 0.0569(6) Uani 1 1 d .
O5 O 0.59979(7) 0.58822(7) 0.44784(10) 0.0342(4) Uani 1 1 d .
O6 O 0.55281(6) 0.52043(6) 0.51178(10) 0.0305(4) Uani 1 1 d .
O7 O 0.74953(6) 0.59165(6) 0.19314(9) 0.0300(4) Uani 1 1 d .
O8 O 0.80135(7) 0.63303(7) 0.28812(10) 0.0354(4) Uani 1 1 d .
O9 O 0.4923(2) 0.5364(4) 0.1495(3) 0.263(6) Uani 1 1 d .
H1W H 0.4819 0.5334 0.1941 0.316 Uiso 1 1 d R
H2W H 0.5108 0.5442 0.1880 0.316 Uiso 1 1 d R
N1 N 0.39503(11) 0.63516(11) 0.49127(17) 0.0542(7) Uani 1 1 d .
N2 N 0.64723(8) 0.48865(8) 0.34437(12) 0.0344(5) Uani 1 1 d .
N3 N 0.56479(8) 0.56621(8) 0.30119(11) 0.0291(4) Uani 1 1 d .
N4 N 0.54063(8) 0.63121(8) 0.36674(11) 0.0277(4) Uani 1 1 d .
C1 C 0.42885(10) 0.54037(10) 0.33532(15) 0.0346(5) Uani 1 1 d .
C2 C 0.38857(10) 0.54101(11) 0.28822(15) 0.0361(5) Uani 1 1 d .
C3 C 0.38051(13) 0.52063(14) 0.21656(18) 0.0512(8) Uani 1 1 d .
H3A H 0.4003 0.5076 0.1996 0.061 Uiso 1 1 calc R
C4 C 0.34399(15) 0.51927(17) 0.1702(2) 0.0633(10) Uani 1 1 d .
H4 H 0.3390 0.5051 0.1230 0.076 Uiso 1 1 calc R
C5 C 0.31533(15) 0.53890(18) 0.1944(2) 0.0652(10) Uani 1 1 d .
H5 H 0.2915 0.5392 0.1630 0.078 Uiso 1 1 calc R
C6 C 0.32170(14) 0.55815(17) 0.2651(2) 0.0592(9) Uani 1 1 d .
H6 H 0.3013 0.5706 0.2812 0.071 Uiso 1 1 calc R
C7 C 0.35801(11) 0.55957(12) 0.31343(16) 0.0418(6) Uani 1 1 d .
C8 C 0.35739(11) 0.57597(12) 0.39054(17) 0.0401(6) Uani 1 1 d .
C9 C 0.39546(12) 0.62035(12) 0.42186(19) 0.0483(7) Uani 1 1 d .
H9 H 0.4229 0.6409 0.3922 0.058 Uiso 1 1 calc R
C10 C 0.35459(12) 0.60645(12) 0.53273(18) 0.0466(7) Uani 1 1 d .
H10 H 0.3537 0.6165 0.5813 0.056 Uiso 1 1 calc R
C11 C 0.31402(11) 0.56257(11) 0.50699(16) 0.0403(6) Uani 1 1 d .
C12 C 0.31602(11) 0.54757(11) 0.43459(17) 0.0408(6) Uani 1 1 d .
H12 H 0.2892 0.5182 0.4158 0.049 Uiso 1 1 calc R
C13 C 0.26785(11) 0.53024(12) 0.55102(17) 0.0420(6) Uani 1 1 d .
C14 C 0.59536(8) 0.55864(9) 0.49840(12) 0.0250(4) Uani 1 1 d .
C15 C 0.63958(9) 0.56829(9) 0.54569(12) 0.0266(5) Uani 1 1 d .
C16 C 0.63947(10) 0.58004(11) 0.62042(14) 0.0376(6) Uani 1 1 d .
H16 H 0.6114 0.5794 0.6409 0.045 Uiso 1 1 calc R
C17 C 0.68103(12) 0.59261(13) 0.66438(15) 0.0458(7) Uani 1 1 d .
H17 H 0.6808 0.6005 0.7143 0.055 Uiso 1 1 calc R
C18 C 0.72276(11) 0.59349(13) 0.63467(16) 0.0443(7) Uani 1 1 d .
H18 H 0.7506 0.6020 0.6644 0.053 Uiso 1 1 calc R
C19 C 0.72310(10) 0.58162(11) 0.56046(15) 0.0354(5) Uani 1 1 d .
H19 H 0.7514 0.5823 0.5406 0.043 Uiso 1 1 calc R
C20 C 0.68160(9) 0.56862(9) 0.51526(13) 0.0266(5) Uani 1 1 d .
C21 C 0.68257(8) 0.55344(9) 0.43715(12) 0.0259(5) Uani 1 1 d .
C22 C 0.64620(9) 0.50616(9) 0.41214(13) 0.0299(5) Uani 1 1 d .
H22 H 0.6200 0.4858 0.4440 0.036 Uiso 1 1 calc R
C23 C 0.68363(10) 0.51882(9) 0.29735(13) 0.0309(5) Uani 1 1 d .
H23 H 0.6840 0.5070 0.2498 0.037 Uiso 1 1 calc R
C24 C 0.72085(9) 0.56688(9) 0.31631(12) 0.0256(4) Uani 1 1 d .
C25 C 0.72075(9) 0.58367(9) 0.38808(12) 0.0266(4) Uani 1 1 d .
H25 H 0.7462 0.6151 0.4032 0.032 Uiso 1 1 calc R
C26 C 0.76060(9) 0.59980(9) 0.26100(12) 0.0255(4) Uani 1 1 d .
C27 C 0.57648(11) 0.53495(11) 0.26830(15) 0.0377(6) Uani 1 1 d .
H27 H 0.5620 0.5023 0.2864 0.045 Uiso 1 1 calc R
C28 C 0.60938(13) 0.54822(12) 0.20785(17) 0.0454(7) Uani 1 1 d .
H28 H 0.6166 0.5249 0.1869 0.055 Uiso 1 1 calc R
C29 C 0.63072(11) 0.59581(12) 0.18008(16) 0.0433(6) Uani 1 1 d .
H29 H 0.6527 0.6054 0.1400 0.052 Uiso 1 1 calc R
C30 C 0.61904(10) 0.63009(10) 0.21284(14) 0.0339(5) Uani 1 1 d .
C31 C 0.58582(9) 0.61374(9) 0.27396(13) 0.0281(5) Uani 1 1 d .
C32 C 0.63952(10) 0.68047(11) 0.18607(15) 0.0398(6) Uani 1 1 d .
H32 H 0.6616 0.6912 0.1460 0.048 Uiso 1 1 calc R
C33 C 0.62748(11) 0.71222(11) 0.21757(16) 0.0414(6) Uani 1 1 d .
H33 H 0.6412 0.7447 0.1990 0.050 Uiso 1 1 calc R
C34 C 0.59350(10) 0.69717(10) 0.28000(15) 0.0349(5) Uani 1 1 d .
C35 C 0.57306(9) 0.64799(9) 0.30827(13) 0.0276(5) Uani 1 1 d .
C36 C 0.57925(13) 0.72905(11) 0.31390(17) 0.0445(7) Uani 1 1 d .
H36 H 0.5924 0.7619 0.2972 0.053 Uiso 1 1 calc R
C37 C 0.54579(13) 0.71177(11) 0.37177(16) 0.0429(6) Uani 1 1 d .
H37 H 0.5354 0.7323 0.3940 0.052 Uiso 1 1 calc R
C38 C 0.52749(10) 0.66239(10) 0.39683(14) 0.0331(5) Uani 1 1 d .
H38 H 0.5051 0.6510 0.4365 0.040 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O8 Ho1 O6 71.83(6) 18_545 10_666
O8 Ho1 O7 138.09(6) 18_545 6_565
O6 Ho1 O7 75.98(6) 10_666 6_565
O8 Ho1 O1 79.87(7) 18_545 .
O6 Ho1 O1 96.23(7) 10_666 .
O7 Ho1 O1 130.31(6) 6_565 .
O8 Ho1 O2 119.51(7) 18_545 .
O6 Ho1 O2 76.67(6) 10_666 .
O7 Ho1 O2 76.92(6) 6_565 .
O1 Ho1 O2 53.78(7) . .
O8 Ho1 O5 97.14(7) 18_545 .
O6 Ho1 O5 122.69(6) 10_666 .
O7 Ho1 O5 78.35(6) 6_565 .
O1 Ho1 O5 138.21(7) . .
O2 Ho1 O5 143.11(7) . .
O8 Ho1 N4 139.59(6) 18_545 .
O6 Ho1 N4 145.21(6) 10_666 .
O7 Ho1 N4 80.32(6) 6_565 .
O1 Ho1 N4 80.09(7) . .
O2 Ho1 N4 73.39(7) . .
O5 Ho1 N4 75.81(6) . .
O8 Ho1 O6 72.64(6) 18_545 .
O6 Ho1 O6 72.42(6) 10_666 .
O7 Ho1 O6 72.54(6) 6_565 .
O1 Ho1 O6 152.32(6) . .
O2 Ho1 O6 140.69(6) . .
O5 Ho1 O6 51.16(5) . .
N4 Ho1 O6 123.66(6) . .
O8 Ho1 N3 75.62(7) 18_545 .
O6 Ho1 N3 146.90(6) 10_666 .
O7 Ho1 N3 135.35(7) 6_565 .
O1 Ho1 N3 72.00(7) . .
O2 Ho1 N3 115.62(7) . .
O5 Ho1 N3 66.99(6) . .
N4 Ho1 N3 64.92(7) . .
O6 Ho1 N3 103.50(6) . .
O8 Ho1 Ho1 67.81(4) 18_545 10_666
O6 Ho1 Ho1 37.98(4) 10_666 10_666
O7 Ho1 Ho1 70.28(4) 6_565 10_666
O1 Ho1 Ho1 129.50(6) . 10_666
O2 Ho1 Ho1 111.27(5) . 10_666
O5 Ho1 Ho1 85.15(4) . 10_666
N4 Ho1 Ho1 147.67(4) . 10_666
O6 Ho1 Ho1 34.43(4) . 10_666
N3 Ho1 Ho1 130.36(5) . 10_666
C1 O1 Ho1 93.15(16) . .
C1 O2 Ho1 92.91(16) . .
C13 O3 H3 109.5 . .
C14 O5 Ho1 94.94(14) . .
C14 O6 Ho1 155.44(16) . 10_666
C14 O6 Ho1 93.82(14) . .
Ho1 O6 Ho1 107.59(6) 10_666 .
C26 O7 Ho1 134.54(15) . 8_654
C26 O8 Ho1 140.26(16) . 17
H1W O9 H2W 55.0 . .
C9 N1 C10 117.5(3) . .
C23 N2 C22 118.4(2) . .
C27 N3 C31 117.7(2) . .
C27 N3 Ho1 123.74(17) . .
C31 N3 Ho1 118.52(16) . .
C38 N4 C35 118.1(2) . .
C38 N4 Ho1 122.12(17) . .
C35 N4 Ho1 119.81(15) . .
O2 C1 O1 120.1(2) . .
O2 C1 C2 121.9(2) . .
O1 C1 C2 118.0(2) . .
C7 C2 C3 118.5(3) . .
C7 C2 C1 123.3(3) . .
C3 C2 C1 118.2(3) . .
C4 C3 C2 121.9(3) . .
C4 C3 H3A 119.1 . .
C2 C3 H3A 119.1 . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.1(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 121.8(3) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
C2 C7 C6 118.4(3) . .
C2 C7 C8 124.7(3) . .
C6 C7 C8 116.6(3) . .
C12 C8 C9 116.4(3) . .
C12 C8 C7 119.2(3) . .
C9 C8 C7 124.3(3) . .
N1 C9 C8 124.4(3) . .
N1 C9 H9 117.8 . .
C8 C9 H9 117.8 . .
N1 C10 C11 123.2(3) . .
N1 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C10 C11 C12 118.0(3) . .
C10 C11 C13 124.6(3) . .
C12 C11 C13 117.4(3) . .
C8 C12 C11 120.5(3) . .
C8 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
O4 C13 O3 124.0(3) . .
O4 C13 C11 122.8(3) . .
O3 C13 C11 113.3(3) . .
O5 C14 O6 120.0(2) . .
O5 C14 C15 120.7(2) . .
O6 C14 C15 119.2(2) . .
C16 C15 C20 119.8(2) . .
C16 C15 C14 118.5(2) . .
C20 C15 C14 121.5(2) . .
C17 C16 C15 120.1(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C18 C17 C16 120.4(3) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 119.9(3) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C20 120.7(3) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
C19 C20 C15 119.0(2) . .
C19 C20 C21 118.8(2) . .
C15 C20 C21 122.1(2) . .
C25 C21 C22 117.6(2) . .
C25 C21 C20 122.2(2) . .
C22 C21 C20 120.1(2) . .
N2 C22 C21 123.0(2) . .
N2 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
N2 C23 C24 122.9(2) . .
N2 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C23 C24 C25 118.1(2) . .
C23 C24 C26 121.0(2) . .
C25 C24 C26 120.9(2) . .
C21 C25 C24 119.9(2) . .
C21 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
O8 C26 O7 126.9(2) . .
O8 C26 C24 115.9(2) . .
O7 C26 C24 117.2(2) . .
N3 C27 C28 123.7(3) . .
N3 C27 H27 118.2 . .
C28 C27 H27 118.1 . .
C29 C28 C27 119.1(3) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C30 119.1(3) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C29 C30 C31 118.1(2) . .
C29 C30 C32 122.2(2) . .
C31 C30 C32 119.7(2) . .
N3 C31 C30 122.2(2) . .
N3 C31 C35 118.5(2) . .
C30 C31 C35 119.2(2) . .
C33 C32 C30 121.2(3) . .
C33 C32 H32 119.4 . .
C30 C32 H32 119.4 . .
C32 C33 C34 121.2(3) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C36 C34 C35 117.9(3) . .
C36 C34 C33 123.0(3) . .
C35 C34 C33 119.1(3) . .
N4 C35 C34 122.3(2) . .
N4 C35 C31 118.1(2) . .
C34 C35 C31 119.6(2) . .
C37 C36 C34 119.8(3) . .
C37 C36 H36 120.1 . .
C34 C36 H36 120.1 . .
C36 C37 C38 118.7(3) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
N4 C38 C37 123.3(3) . .
N4 C38 H38 118.4 . .
C37 C38 H38 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O8 2.3202(17) 18_545
Ho1 O6 2.3218(17) 10_666
Ho1 O7 2.3503(16) 6_565
Ho1 O1 2.4144(19) .
Ho1 O2 2.4221(18) .
Ho1 O5 2.5178(18) .
Ho1 N4 2.523(2) .
Ho1 O6 2.5269(17) .
Ho1 N3 2.554(2) .
Ho1 Ho1 3.9142(3) 10_666
O1 C1 1.265(3) .
O2 C1 1.260(3) .
O3 C13 1.317(4) .
O3 H3 0.8200 .
O4 C13 1.188(4) .
O5 C14 1.244(3) .
O6 C14 1.271(3) .
O6 Ho1 2.3218(17) 10_666
O7 C26 1.257(3) .
O7 Ho1 2.3501(16) 8_654
O8 C26 1.254(3) .
O8 Ho1 2.3202(17) 17
O9 H1W 0.8499 .
O9 H2W 0.8496 .
N1 C9 1.330(4) .
N1 C10 1.336(4) .
N2 C23 1.338(3) .
N2 C22 1.339(3) .
N3 C27 1.322(3) .
N3 C31 1.360(3) .
N4 C38 1.328(3) .
N4 C35 1.360(3) .
C1 C2 1.509(4) .
C2 C7 1.397(4) .
C2 C3 1.399(4) .
C3 C4 1.383(5) .
C3 H3A 0.9300 .
C4 C5 1.365(6) .
C4 H4 0.9300 .
C5 C6 1.373(5) .
C5 H5 0.9300 .
C6 C7 1.399(4) .
C6 H6 0.9300 .
C7 C8 1.478(4) .
C8 C12 1.377(4) .
C8 C9 1.398(4) .
C9 H9 0.9300 .
C10 C11 1.382(4) .
C10 H10 0.9300 .
C11 C12 1.392(4) .
C11 C13 1.490(4) .
C12 H12 0.9300 .
C14 C15 1.502(3) .
C15 C16 1.391(3) .
C15 C20 1.399(3) .
C16 C17 1.383(4) .
C16 H16 0.9300 .
C17 C18 1.378(4) .
C17 H17 0.9300 .
C18 C19 1.384(4) .
C18 H18 0.9300 .
C19 C20 1.392(3) .
C19 H19 0.9300 .
C20 C21 1.484(3) .
C21 C25 1.389(3) .
C21 C22 1.393(3) .
C22 H22 0.9300 .
C23 C24 1.386(3) .
C23 H23 0.9300 .
C24 C25 1.390(3) .
C24 C26 1.507(3) .
C25 H25 0.9300 .
C27 C28 1.399(4) .
C27 H27 0.9300 .
C28 C29 1.365(4) .
C28 H28 0.9300 .
C29 C30 1.402(4) .
C29 H29 0.9300 .
C30 C31 1.410(3) .
C30 C32 1.433(4) .
C31 C35 1.435(3) .
C32 C33 1.331(4) .
C32 H32 0.9300 .
C33 C34 1.443(4) .
C33 H33 0.9300 .
C34 C36 1.398(4) .
C34 C35 1.411(3) .
C36 C37 1.370(4) .
C36 H36 0.9300 .
C37 C38 1.404(4) .
C37 H37 0.9300 .
C38 H38 0.9300 .
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
O9 H2W N3 0.85 2.50 3.346(6) 179.4 .
O9 H1W O1 0.85 2.12 2.972(7) 179.3 .
O3 H3 N2 0.82 1.88 2.678(3) 165.4 5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O8 Ho1 O1 C1 140.33(17) 18_545 .
O6 Ho1 O1 C1 70.10(17) 10_666 .
O7 Ho1 O1 C1 -6.8(2) 6_565 .
O2 Ho1 O1 C1 1.65(15) . .
O5 Ho1 O1 C1 -130.27(16) . .
N4 Ho1 O1 C1 -74.94(17) . .
O6 Ho1 O1 C1 133.60(17) . .
N3 Ho1 O1 C1 -141.63(18) . .
Ho1 Ho1 O1 C1 90.45(17) 10_666 .
O8 Ho1 O2 C1 -49.98(18) 18_545 .
O6 Ho1 O2 C1 -109.82(17) 10_666 .
O7 Ho1 O2 C1 171.75(17) 6_565 .
O1 Ho1 O2 C1 -1.66(15) . .
O5 Ho1 O2 C1 122.66(16) . .
N4 Ho1 O2 C1 88.11(16) . .
O6 Ho1 O2 C1 -148.61(15) . .
N3 Ho1 O2 C1 37.44(18) . .
Ho1 Ho1 O2 C1 -125.78(15) 10_666 .
O8 Ho1 O5 C14 -62.44(15) 18_545 .
O6 Ho1 O5 C14 10.52(17) 10_666 .
O7 Ho1 O5 C14 75.29(14) 6_565 .
O1 Ho1 O5 C14 -145.21(14) . .
O2 Ho1 O5 C14 124.01(15) . .
N4 Ho1 O5 C14 158.11(15) . .
O6 Ho1 O5 C14 -1.57(13) . .
N3 Ho1 O5 C14 -133.47(16) . .
Ho1 Ho1 O5 C14 4.45(14) 10_666 .
O8 Ho1 O6 C14 116.30(14) 18_545 .
O6 Ho1 O6 C14 -167.80(17) 10_666 .
O7 Ho1 O6 C14 -87.41(14) 6_565 .
O1 Ho1 O6 C14 123.25(16) . .
O2 Ho1 O6 C14 -128.05(14) . .
O5 Ho1 O6 C14 1.54(12) . .
N4 Ho1 O6 C14 -22.32(16) . .
N3 Ho1 O6 C14 46.34(14) . .
Ho1 Ho1 O6 C14 -167.81(17) 10_666 .
O8 Ho1 O6 Ho1 -75.89(8) 18_545 10_666
O6 Ho1 O6 Ho1 0.0 10_666 10_666
O7 Ho1 O6 Ho1 80.40(8) 6_565 10_666
O1 Ho1 O6 Ho1 -68.95(16) . 10_666
O2 Ho1 O6 Ho1 39.75(13) . 10_666
O5 Ho1 O6 Ho1 169.35(11) . 10_666
N4 Ho1 O6 Ho1 145.49(7) . 10_666
N3 Ho1 O6 Ho1 -145.85(7) . 10_666
O8 Ho1 N3 C27 -8.2(2) 18_545 .
O6 Ho1 N3 C27 -18.9(3) 10_666 .
O7 Ho1 N3 C27 138.2(2) 6_565 .
O1 Ho1 N3 C27 -92.0(2) . .
O2 Ho1 N3 C27 -124.4(2) . .
O5 Ho1 N3 C27 96.2(2) . .
N4 Ho1 N3 C27 -179.3(2) . .
O6 Ho1 N3 C27 59.5(2) . .
Ho1 Ho1 N3 C27 34.9(2) 10_666 .
O8 Ho1 N3 C31 174.15(18) 18_545 .
O6 Ho1 N3 C31 163.49(15) 10_666 .
O7 Ho1 N3 C31 -39.4(2) 6_565 .
O1 Ho1 N3 C31 90.33(18) . .
O2 Ho1 N3 C31 57.98(19) . .
O5 Ho1 N3 C31 -81.48(17) . .
N4 Ho1 N3 C31 3.05(16) . .
O6 Ho1 N3 C31 -118.08(17) . .
Ho1 Ho1 N3 C31 -142.69(15) 10_666 .
O8 Ho1 N4 C38 164.10(17) 18_545 .
O6 Ho1 N4 C38 16.2(2) 10_666 .
O7 Ho1 N4 C38 -31.28(19) 6_565 .
O1 Ho1 N4 C38 102.83(19) . .
O2 Ho1 N4 C38 47.84(19) . .
O5 Ho1 N4 C38 -111.60(19) . .
O6 Ho1 N4 C38 -92.6(2) . .
N3 Ho1 N4 C38 177.5(2) . .
Ho1 Ho1 N4 C38 -55.8(2) 10_666 .
O8 Ho1 N4 C35 -16.3(2) 18_545 .
O6 Ho1 N4 C35 -164.25(15) 10_666 .
O7 Ho1 N4 C35 148.31(18) 6_565 .
O1 Ho1 N4 C35 -77.59(17) . .
O2 Ho1 N4 C35 -132.58(18) . .
O5 Ho1 N4 C35 67.98(17) . .
O6 Ho1 N4 C35 86.95(18) . .
N3 Ho1 N4 C35 -2.94(16) . .
Ho1 Ho1 N4 C35 123.75(15) 10_666 .
Ho1 O2 C1 O1 3.0(3) . .
Ho1 O2 C1 C2 -176.3(2) . .
Ho1 O1 C1 O2 -3.0(3) . .
Ho1 O1 C1 C2 176.3(2) . .
O2 C1 C2 C7 3.2(4) . .
O1 C1 C2 C7 -176.1(3) . .
O2 C1 C2 C3 -174.9(3) . .
O1 C1 C2 C3 5.9(4) . .
C7 C2 C3 C4 1.2(5) . .
C1 C2 C3 C4 179.3(3) . .
C2 C3 C4 C5 0.8(6) . .
C3 C4 C5 C6 -2.2(7) . .
C4 C5 C6 C7 1.6(7) . .
C3 C2 C7 C6 -1.7(5) . .
C1 C2 C7 C6 -179.8(3) . .
C3 C2 C7 C8 171.6(3) . .
C1 C2 C7 C8 -6.5(5) . .
C5 C6 C7 C2 0.4(6) . .
C5 C6 C7 C8 -173.4(4) . .
C2 C7 C8 C12 -110.1(4) . .
C6 C7 C8 C12 63.3(4) . .
C2 C7 C8 C9 73.1(4) . .
C6 C7 C8 C9 -113.5(4) . .
C10 N1 C9 C8 -2.5(5) . .
C12 C8 C9 N1 3.2(5) . .
C7 C8 C9 N1 -179.9(3) . .
C9 N1 C10 C11 0.4(5) . .
N1 C10 C11 C12 0.8(5) . .
N1 C10 C11 C13 -178.5(3) . .
C9 C8 C12 C11 -1.8(4) . .
C7 C8 C12 C11 -178.9(3) . .
C10 C11 C12 C8 0.0(5) . .
C13 C11 C12 C8 179.4(3) . .
C10 C11 C13 O4 178.2(3) . .
C12 C11 C13 O4 -1.2(5) . .
C10 C11 C13 O3 -3.9(5) . .
C12 C11 C13 O3 176.8(3) . .
Ho1 O5 C14 O6 2.8(2) . .
Ho1 O5 C14 C15 -175.36(18) . .
Ho1 O6 C14 O5 -153.8(3) 10_666 .
Ho1 O6 C14 O5 -2.8(2) . .
Ho1 O6 C14 C15 24.4(5) 10_666 .
Ho1 O6 C14 C15 175.40(18) . .
O5 C14 C15 C16 112.1(3) . .
O6 C14 C15 C16 -66.1(3) . .
O5 C14 C15 C20 -64.1(3) . .
O6 C14 C15 C20 117.8(3) . .
C20 C15 C16 C17 0.8(4) . .
C14 C15 C16 C17 -175.5(3) . .
C15 C16 C17 C18 -0.1(5) . .
C16 C17 C18 C19 -0.2(5) . .
C17 C18 C19 C20 -0.2(5) . .
C18 C19 C20 C15 0.8(4) . .
C18 C19 C20 C21 -176.6(3) . .
C16 C15 C20 C19 -1.1(4) . .
C14 C15 C20 C19 175.0(2) . .
C16 C15 C20 C21 176.2(2) . .
C14 C15 C20 C21 -7.6(4) . .
C19 C20 C21 C25 -54.9(3) . .
C15 C20 C21 C25 127.7(3) . .
C19 C20 C21 C22 120.8(3) . .
C15 C20 C21 C22 -56.5(3) . .
C23 N2 C22 C21 -3.1(4) . .
C25 C21 C22 N2 1.5(4) . .
C20 C21 C22 N2 -174.5(2) . .
C22 N2 C23 C24 1.5(4) . .
N2 C23 C24 C25 1.6(4) . .
N2 C23 C24 C26 -179.0(2) . .
C22 C21 C25 C24 1.8(3) . .
C20 C21 C25 C24 177.6(2) . .
C23 C24 C25 C21 -3.2(4) . .
C26 C24 C25 C21 177.4(2) . .
Ho1 O8 C26 O7 7.1(5) 17 .
Ho1 O8 C26 C24 -172.04(18) 17 .
Ho1 O7 C26 O8 -4.5(4) 8_654 .
Ho1 O7 C26 C24 174.64(15) 8_654 .
C23 C24 C26 O8 -154.6(2) . .
C25 C24 C26 O8 24.8(3) . .
C23 C24 C26 O7 26.2(3) . .
C25 C24 C26 O7 -154.5(2) . .
C31 N3 C27 C28 0.5(4) . .
Ho1 N3 C27 C28 -177.1(2) . .
N3 C27 C28 C29 -0.5(5) . .
C27 C28 C29 C30 -0.1(5) . .
C28 C29 C30 C31 0.6(4) . .
C28 C29 C30 C32 -179.2(3) . .
C27 N3 C31 C30 0.0(4) . .
Ho1 N3 C31 C30 177.78(18) . .
C27 N3 C31 C35 179.2(2) . .
Ho1 N3 C31 C35 -3.1(3) . .
C29 C30 C31 N3 -0.6(4) . .
C32 C30 C31 N3 179.2(2) . .
C29 C30 C31 C35 -179.7(2) . .
C32 C30 C31 C35 0.1(4) . .
C29 C30 C32 C33 179.3(3) . .
C31 C30 C32 C33 -0.5(4) . .
C30 C32 C33 C34 0.2(4) . .
C32 C33 C34 C36 -178.9(3) . .
C32 C33 C34 C35 0.5(4) . .
C38 N4 C35 C34 1.1(3) . .
Ho1 N4 C35 C34 -178.45(18) . .
C38 N4 C35 C31 -177.7(2) . .
Ho1 N4 C35 C31 2.7(3) . .
C36 C34 C35 N4 -0.3(4) . .
C33 C34 C35 N4 -179.7(2) . .
C36 C34 C35 C31 178.6(2) . .
C33 C34 C35 C31 -0.8(4) . .
N3 C31 C35 N4 0.3(3) . .
C30 C31 C35 N4 179.5(2) . .
N3 C31 C35 C34 -178.6(2) . .
C30 C31 C35 C34 0.6(3) . .
C35 C34 C36 C37 -1.1(4) . .
C33 C34 C36 C37 178.3(3) . .
C34 C36 C37 C38 1.5(5) . .
C35 N4 C38 C37 -0.7(4) . .
Ho1 N4 C38 C37 178.9(2) . .
C36 C37 C38 N4 -0.7(5) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 7 0 ' '
2 0.000 0.000 0.500 87 12 ' '
3 0.333 0.667 0.167 87 13 ' '
4 0.333 0.667 0.667 7 0 ' '
5 0.666 0.333 0.833 87 13 ' '
6 0.667 0.333 0.333 7 0 ' '
