#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207739.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_7207739
loop_
_publ_author_name
'Feng, Xun'
'Li, Shi-Hui'
'Wang, Li-Ya'
'Zhao, Jian-She'
'Shi, Zhi-Qiang'
'Lei, Peng-Peng'
_publ_section_title
;
 A series of lanthanide--organic polymers incorporating
 ethyl-4,5-imidazole-dicarboxylato and formate coligand: structures,
 luminescent and magnetic properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3684
_journal_paper_doi               10.1039/c2ce06151a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C29 H37 Ho3 N8 O24'
_chemical_formula_weight         1376.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.256(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.69(2)
_cell_length_b                   9.217(6)
_cell_length_c                   13.134(9)
_cell_measurement_temperature    296(2)
_cell_volume                     4075(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15089
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    5.870
_exptl_absorpt_correction_T_max  0.4730
_exptl_absorpt_correction_T_min  0.3454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                3354
_reflns_number_total             3785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06151a.txt
_cod_data_source_block           Ho
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.611986(6) 0.07409(2) 0.120803(15) 0.01731(7) Uani 1 1 d . . .
Ho2 Ho 0.5000 0.62554(3) 0.2500 0.02143(9) Uani 1 2 d S . .
O1 O 0.57259(10) 0.2375(3) 0.2159(2) 0.0293(8) Uani 1 1 d . . .
O2 O 0.54867(11) 0.4522(3) 0.2553(3) 0.0358(9) Uani 1 1 d . . .
O3 O 0.55284(9) 0.7348(3) 0.1597(3) 0.0306(8) Uani 1 1 d . . .
O4 O 0.60518(9) 0.8237(3) 0.0811(2) 0.0264(7) Uani 1 1 d . . .
O5 O 0.7324(9) 0.097(4) 0.560(3) 0.045(8) Uani 0.53(15) 1 d P A 1
O5B O 0.721(3) 0.156(15) 0.580(3) 0.09(3) Uani 0.47(15) 1 d P A 2
O6 O 0.67513(9) -0.0170(4) 0.5779(2) 0.0325(8) Uani 1 1 d . . .
O7 O 0.60886(9) -0.0718(3) 0.4434(2) 0.0243(7) Uani 1 1 d . . .
O8 O 0.60122(9) -0.0385(3) 0.2778(2) 0.0230(7) Uani 1 1 d . . .
O9 O 0.54253(10) 0.0400(4) 0.0715(3) 0.0531(11) Uani 1 1 d . . .
H9A H 0.5254 0.0328 0.1138 0.080 Uiso 0.50 1 d PR B 1
H9B H 0.5359 -0.0225 0.0298 0.080 Uiso 0.50 1 d PR B 1
H9C H 0.5379 -0.0356 0.1017 0.080 Uiso 0.50 1 d PR B 2
H9D H 0.5244 0.0982 0.0783 0.080 Uiso 0.50 1 d PR B 2
O10 O 0.46750(11) 0.8138(4) 0.1533(3) 0.0464(10) Uani 1 1 d . . .
H10A H 0.4501 0.8568 0.1831 0.070 Uiso 1 1 d R . .
H10B H 0.4617 0.8094 0.0921 0.070 Uiso 1 1 d R . .
O11 O 0.52666(13) 0.1784(5) 0.3955(4) 0.0759(15) Uani 1 1 d D . .
H11A H 0.5437 0.2131 0.3600 0.114 Uiso 1 1 d RD . .
H11B H 0.5082 0.1493 0.3583 0.114 Uiso 0.50 1 d PRD C 1
H11C H 0.5141 0.2440 0.4215 0.114 Uiso 0.50 1 d PRD D 2
O12 O 0.5029(4) 0.5046(10) 0.4173(11) 0.030(2) Uani 0.50 1 d PU . .
O12' O 0.4933(5) 0.4301(10) 0.5742(12) 0.039(3) Uani 0.50 1 d PU . .
C15 C 0.4992(8) 0.527(2) 0.511(2) 0.038(3) Uani 0.50 1 d PU . .
H15A H 0.5005 0.6258 0.5342 0.045 Uiso 0.50 1 d PR . .
N1 N 0.61748(11) 0.3395(4) 0.0671(3) 0.0205(8) Uani 1 1 d . . .
N2 N 0.62690(12) 0.5614(4) 0.0132(3) 0.0300(10) Uani 1 1 d . . .
H2A H 0.6367 0.6325 -0.0201 0.036 Uiso 1 1 calc R . .
N3 N 0.65871(11) 0.1607(4) 0.2673(3) 0.0256(9) Uani 1 1 d . . .
N4 N 0.70709(12) 0.2176(5) 0.3773(3) 0.0362(11) Uani 1 1 d . . .
H4A H 0.7282 0.2588 0.4022 0.043 Uiso 1 1 calc R . .
C1 C 0.59348(13) 0.4352(4) 0.1205(3) 0.0188(9) Uani 1 1 d . . .
C2 C 0.59889(14) 0.5733(5) 0.0856(3) 0.0229(10) Uani 1 1 d . . .
C3 C 0.63679(14) 0.4196(5) 0.0025(4) 0.0259(11) Uani 1 1 d . . .
C4 C 0.56958(13) 0.3715(5) 0.2018(3) 0.0221(10) Uani 1 1 d . . .
C5 C 0.58412(14) 0.7211(5) 0.1124(3) 0.0236(10) Uani 1 1 d . . .
C6 C 0.66599(16) 0.3688(6) -0.0725(4) 0.0372(13) Uani 1 1 d . . .
H6A H 0.6733 0.2690 -0.0579 0.045 Uiso 1 1 calc R . .
H6B H 0.6898 0.4277 -0.0664 0.045 Uiso 1 1 calc R . .
C7 C 0.64829(19) 0.3797(7) -0.1801(4) 0.0515(16) Uani 1 1 d . . .
H7A H 0.6235 0.3282 -0.1846 0.077 Uiso 1 1 calc R . .
H7B H 0.6663 0.3379 -0.2268 0.077 Uiso 1 1 calc R . .
H7C H 0.6438 0.4798 -0.1972 0.077 Uiso 1 1 calc R . .
C8 C 0.68393(14) 0.1208(5) 0.4286(3) 0.0263(11) Uani 1 1 d . A .
C9 C 0.65350(13) 0.0863(5) 0.3590(3) 0.0202(10) Uani 1 1 d . . .
C10 C 0.69167(15) 0.2379(6) 0.2824(4) 0.0338(12) Uani 1 1 d . . .
C11 C 0.69610(17) 0.0720(6) 0.5335(4) 0.0418(14) Uani 1 1 d . . .
C12 C 0.61917(12) -0.0138(4) 0.3627(3) 0.0174(9) Uani 1 1 d . . .
C13 C 0.71004(17) 0.3372(7) 0.2074(5) 0.0526(17) Uani 1 1 d . . .
H13A H 0.6917 0.3500 0.1493 0.063 Uiso 1 1 calc R . .
H13B H 0.7143 0.4314 0.2389 0.063 Uiso 1 1 calc R . .
C14 C 0.7479(2) 0.2838(10) 0.1712(6) 0.106(3) Uani 1 1 d . . .
H14A H 0.7680 0.2919 0.2249 0.127 Uiso 1 1 calc R . .
H14B H 0.7554 0.3404 0.1138 0.127 Uiso 1 1 calc R . .
H14C H 0.7451 0.1840 0.1513 0.127 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O6 Ho1 O7 75.93(11) 6 6
O6 Ho1 O8 106.99(11) 6 .
O7 Ho1 O8 150.66(10) 6 .
O6 Ho1 O4 78.74(12) 6 1_545
O7 Ho1 O4 76.79(11) 6 1_545
O8 Ho1 O4 75.30(11) . 1_545
O6 Ho1 O1 144.64(12) 6 .
O7 Ho1 O1 121.62(11) 6 .
O8 Ho1 O1 73.25(11) . .
O4 Ho1 O1 132.51(11) 1_545 .
O6 Ho1 O9 143.44(13) 6 .
O7 Ho1 O9 74.11(13) 6 .
O8 Ho1 O9 89.80(13) . .
O4 Ho1 O9 74.43(12) 1_545 .
O1 Ho1 O9 70.81(12) . .
O6 Ho1 N1 94.26(12) 6 .
O7 Ho1 N1 74.54(11) 6 .
O8 Ho1 N1 132.91(11) . .
O4 Ho1 N1 151.33(11) 1_545 .
O1 Ho1 N1 65.73(11) . .
O9 Ho1 N1 97.47(13) . .
O6 Ho1 N3 72.93(12) 6 .
O7 Ho1 N3 139.10(12) 6 .
O8 Ho1 N3 65.83(12) . .
O4 Ho1 N3 121.20(12) 1_545 .
O1 Ho1 N3 75.47(13) . .
O9 Ho1 N3 142.97(13) . .
N1 Ho1 N3 81.96(12) . .
O2 Ho2 O2 91.45(19) . 2_655
O2 Ho2 O12' 85.3(3) . 6_565
O2 Ho2 O12' 77.2(3) 2_655 6_565
O2 Ho2 O12' 77.2(3) . 5_666
O2 Ho2 O12' 85.3(3) 2_655 5_666
O12' Ho2 O12' 155.0(5) 6_565 5_666
O2 Ho2 O10 100.25(14) . 2_655
O2 Ho2 O10 146.69(12) 2_655 2_655
O12' Ho2 O10 134.4(3) 6_565 2_655
O12' Ho2 O10 67.4(3) 5_666 2_655
O2 Ho2 O10 146.69(12) . .
O2 Ho2 O10 100.25(14) 2_655 .
O12' Ho2 O10 67.4(3) 6_565 .
O12' Ho2 O10 134.4(3) 5_666 .
O10 Ho2 O10 86.9(2) 2_655 .
O2 Ho2 O3 145.35(11) . 2_655
O2 Ho2 O3 76.31(12) 2_655 2_655
O12' Ho2 O3 122.0(4) 6_565 2_655
O12' Ho2 O3 69.7(4) 5_666 2_655
O10 Ho2 O3 76.46(13) 2_655 2_655
O10 Ho2 O3 67.96(12) . 2_655
O2 Ho2 O3 76.31(12) . .
O2 Ho2 O3 145.35(11) 2_655 .
O12' Ho2 O3 69.7(4) 6_565 .
O12' Ho2 O3 122.0(4) 5_666 .
O10 Ho2 O3 67.96(12) 2_655 .
O10 Ho2 O3 76.46(13) . .
O3 Ho2 O3 130.37(15) 2_655 .
O2 Ho2 O12 73.4(3) . 2_655
O2 Ho2 O12 69.7(3) 2_655 2_655
O12' Ho2 O12 14.7(3) 6_565 2_655
O12' Ho2 O12 140.4(4) 5_666 2_655
O10 Ho2 O12 143.5(3) 2_655 2_655
O10 Ho2 O12 81.6(3) . 2_655
O3 Ho2 O12 128.8(3) 2_655 2_655
O3 Ho2 O12 75.7(3) . 2_655
O2 Ho2 O12 69.7(3) . .
O2 Ho2 O12 73.4(3) 2_655 .
O12' Ho2 O12 140.4(4) 6_565 .
O12' Ho2 O12 14.7(3) 5_666 .
O10 Ho2 O12 81.6(3) 2_655 .
O10 Ho2 O12 143.5(3) . .
O3 Ho2 O12 75.7(3) 2_655 .
O3 Ho2 O12 128.8(3) . .
O12 Ho2 O12 126.2(5) 2_655 .
C4 O1 Ho1 126.0(3) . .
C4 O2 Ho2 144.3(3) . .
C5 O3 Ho2 149.3(3) . .
C5 O4 Ho1 135.1(3) . 1_565
C11 O6 Ho1 145.1(4) . 6_556
C12 O7 Ho1 148.2(3) . 6_556
C12 O8 Ho1 127.4(3) . .
Ho1 O9 H9A 121.9 . .
Ho1 O9 H9B 120.3 . .
H9A O9 H9B 102.4 . .
Ho1 O9 H9C 100.3 . .
H9A O9 H9C 56.8 . .
H9B O9 H9C 71.0 . .
Ho1 O9 H9D 127.0 . .
H9A O9 H9D 55.3 . .
H9B O9 H9D 110.3 . .
H9C O9 H9D 110.4 . .
Ho2 O10 H10A 114.8 . .
Ho2 O10 H10B 124.8 . .
H10A O10 H10B 110.2 . .
H11A O11 H11B 108.6 . .
H11A O11 H11C 109.5 . .
H11B O11 H11C 95.6 . .
O12' O12 C15 98(3) 5_666 5_666
O12' O12 C15 72(2) 5_666 .
C15 O12 C15 26.7(19) 5_666 .
O12' O12 Ho2 74(3) 5_666 .
C15 O12 Ho2 168.4(14) 5_666 .
C15 O12 Ho2 142.7(13) . .
O12 O12' C15 79(3) 5_666 5_666
O12 O12' C15 52(2) 5_666 .
C15 O12' C15 27.2(11) 5_666 .
O12 O12' Ho2 91(3) 5_666 5_666
C15 O12' Ho2 161.4(14) 5_666 5_666
C15 O12' Ho2 143.0(12) . 5_666
C15 C15 O12 103(7) 5_666 5_666
C15 C15 O12' 79(6) 5_666 5_666
O12 C15 O12' 172(3) 5_666 5_666
C15 C15 O12' 74(5) 5_666 .
O12 C15 O12' 29.8(14) 5_666 .
O12' C15 O12' 152.8(11) 5_666 .
C15 C15 O12 50(5) 5_666 .
O12 C15 O12 153.3(19) 5_666 .
O12' C15 O12 29.1(8) 5_666 .
O12' C15 O12 124.1(11) . .
C15 C15 H15A 166.3 5_666 .
O12 C15 H15A 88.7 5_666 .
O12' C15 H15A 88.9 5_666 .
O12' C15 H15A 118.2 . .
O12 C15 H15A 117.7 . .
C3 N1 C1 106.2(4) . .
C3 N1 Ho1 139.3(3) . .
C1 N1 Ho1 114.5(3) . .
C3 N2 C2 109.1(4) . .
C3 N2 H2A 125.4 . .
C2 N2 H2A 125.4 . .
C10 N3 C9 105.4(4) . .
C10 N3 Ho1 139.9(3) . .
C9 N3 Ho1 113.5(3) . .
C10 N4 C8 109.8(4) . .
C10 N4 H4A 125.1 . .
C8 N4 H4A 125.1 . .
C2 C1 N1 109.3(4) . .
C2 C1 C4 133.9(4) . .
N1 C1 C4 116.8(4) . .
C1 C2 N2 105.2(4) . .
C1 C2 C5 135.9(4) . .
N2 C2 C5 118.7(4) . .
N1 C3 N2 110.1(4) . .
N1 C3 C6 127.2(4) . .
N2 C3 C6 122.7(4) . .
O1 C4 O2 123.0(4) . .
O1 C4 C1 117.0(4) . .
O2 C4 C1 120.0(4) . .
O3 C5 O4 125.6(4) . .
O3 C5 C2 120.2(4) . .
O4 C5 C2 114.2(4) . .
C3 C6 C7 110.4(5) . .
C3 C6 H6A 109.6 . .
C7 C6 H6A 109.6 . .
C3 C6 H6B 109.6 . .
C7 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N4 C8 C9 104.1(4) . .
N4 C8 C11 120.4(4) . .
C9 C8 C11 135.3(4) . .
C8 C9 N3 109.9(4) . .
C8 C9 C12 132.8(4) . .
N3 C9 C12 117.2(4) . .
N3 C10 N4 110.8(4) . .
N3 C10 C13 126.4(5) . .
N4 C10 C13 122.8(4) . .
O6 C11 O5B 123.1(12) . .
O6 C11 O5 123.1(11) . .
O5B C11 O5 33(5) . .
O6 C11 C8 119.4(5) . .
O5B C11 C8 114(3) . .
O5 C11 C8 115.1(15) . .
O7 C12 O8 122.1(4) . .
O7 C12 C9 122.6(4) . .
O8 C12 C9 115.4(4) . .
C14 C13 C10 113.3(6) . .
C14 C13 H13A 108.9 . .
C10 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C10 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O6 2.283(3) 6
Ho1 O7 2.328(3) 6
Ho1 O8 2.349(3) .
Ho1 O4 2.375(3) 1_545
Ho1 O1 2.392(3) .
Ho1 O9 2.423(4) .
Ho1 N1 2.555(4) .
Ho1 N3 2.564(4) .
Ho2 O2 2.288(3) .
Ho2 O2 2.288(3) 2_655
Ho2 O12' 2.367(16) 6_565
Ho2 O12' 2.367(16) 5_666
Ho2 O10 2.390(4) 2_655
Ho2 O10 2.390(4) .
Ho2 O3 2.399(3) 2_655
Ho2 O3 2.399(3) .
Ho2 O12 2.462(15) 2_655
Ho2 O12 2.462(15) .
O1 C4 1.253(5) .
O2 C4 1.258(5) .
O3 C5 1.251(5) .
O4 C5 1.260(5) .
O4 Ho1 2.375(3) 1_565
O5 C11 1.28(2) .
O5B C11 1.27(4) .
O6 C11 1.243(6) .
O6 Ho1 2.283(3) 6_556
O7 C12 1.248(5) .
O7 Ho1 2.328(3) 6_556
O8 C12 1.269(5) .
O9 H9A 0.8200 .
O9 H9B 0.8199 .
O9 H9C 0.8199 .
O9 H9D 0.8199 .
O10 H10A 0.8199 .
O10 H10B 0.8201 .
O11 H11A 0.8203 .
O11 H11B 0.8199 .
O11 H11C 0.8200 .
O12 O12' 0.624(11) 5_666
O12 C15 0.99(2) 5_666
O12 C15 1.26(3) .
O12' O12 0.624(11) 5_666
O12' C15 1.22(3) 5_666
O12' C15 1.24(4) .
O12' Ho2 2.367(16) 5_666
C15 C15 0.58(2) 5_666
C15 O12 0.99(2) 5_666
C15 O12' 1.22(3) 5_666
C15 H15A 0.9599 .
N1 C3 1.316(6) .
N1 C1 1.403(5) .
N2 C3 1.358(6) .
N2 C2 1.370(6) .
N2 H2A 0.8600 .
N3 C10 1.327(6) .
N3 C9 1.403(6) .
N4 C10 1.344(6) .
N4 C8 1.379(6) .
N4 H4A 0.8600 .
C1 C2 1.368(6) .
C1 C4 1.483(6) .
C2 C5 1.497(6) .
C3 C6 1.494(7) .
C6 C7 1.516(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.383(6) .
C8 C11 1.491(7) .
C9 C12 1.482(6) .
C10 C13 1.497(7) .
C13 C14 1.463(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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 H9B O11 0.82 2.29 3.095(6) 169.1 6
O9 H9D O11 0.82 1.92 2.706(6) 161.7 2_655
O9 H9C O3 0.82 2.30 3.057(5) 154.2 1_545
O9 H9D O11 0.82 1.92 2.706(6) 161.7 2_655
O10 H10A O8 0.82 2.06 2.863(5) 165.4 2_665
O10 H10B O9 0.82 2.56 3.251(6) 143.1 5_665
O11 H11A O1 0.82 2.17 2.923(5) 152.2 .
O11 H11A O2 0.82 2.61 3.228(6) 133.7 .
O11 H11B O9 0.82 2.22 2.706(6) 118.7 2_655
O11 H11C O12 0.82 2.43 3.127(11) 143.2 .
N4 H4A O5B 0.86 1.90 2.74(3) 164.3 7_656
N4 H4A O5 0.86 1.93 2.76(2) 162.3 7_656
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
O6 Ho1 O1 C4 62.4(4) 6 .
O7 Ho1 O1 C4 -49.6(4) 6 .
O8 Ho1 O1 C4 158.3(4) . .
O4 Ho1 O1 C4 -151.1(3) 1_545 .
O9 Ho1 O1 C4 -105.9(4) . .
N1 Ho1 O1 C4 2.0(4) . .
N3 Ho1 O1 C4 89.6(4) . .
O2 Ho2 O2 C4 86.7(6) 2_655 .
O12' Ho2 O2 C4 9.6(6) 6_565 .
O12' Ho2 O2 C4 171.5(6) 5_666 .
O10 Ho2 O2 C4 -124.7(5) 2_655 .
O10 Ho2 O2 C4 -24.6(7) . .
O3 Ho2 O2 C4 154.3(5) 2_655 .
O3 Ho2 O2 C4 -60.6(5) . .
O12 Ho2 O2 C4 18.3(6) 2_655 .
O12 Ho2 O2 C4 158.4(6) . .
O2 Ho2 O3 C5 19.4(6) . .
O2 Ho2 O3 C5 -52.8(7) 2_655 .
O12' Ho2 O3 C5 -70.7(7) 6_565 .
O12' Ho2 O3 C5 84.5(7) 5_666 .
O10 Ho2 O3 C5 126.6(6) 2_655 .
O10 Ho2 O3 C5 -141.2(6) . .
O3 Ho2 O3 C5 174.1(6) 2_655 .
O12 Ho2 O3 C5 -56.6(7) 2_655 .
O12 Ho2 O3 C5 68.5(7) . .
O6 Ho1 O8 C12 63.8(4) 6 .
O7 Ho1 O8 C12 155.2(3) 6 .
O4 Ho1 O8 C12 136.9(4) 1_545 .
O1 Ho1 O8 C12 -79.2(3) . .
O9 Ho1 O8 C12 -149.2(3) . .
N1 Ho1 O8 C12 -49.2(4) . .
N3 Ho1 O8 C12 2.0(3) . .
O2 Ho2 O12 O12' 119(3) . 5_666
O2 Ho2 O12 O12' -143(3) 2_655 5_666
O12' Ho2 O12 O12' 172.9(16) 6_565 5_666
O10 Ho2 O12 O12' 14(2) 2_655 5_666
O10 Ho2 O12 O12' -59(3) . 5_666
O3 Ho2 O12 O12' -64(2) 2_655 5_666
O3 Ho2 O12 O12' 67(3) . 5_666
O12 Ho2 O12 O12' 168(3) 2_655 5_666
O2 Ho2 O12 C15 164(8) . 5_666
O2 Ho2 O12 C15 -98(8) 2_655 5_666
O12' Ho2 O12 C15 -141(8) 6_565 5_666
O12' Ho2 O12 C15 46(7) 5_666 5_666
O10 Ho2 O12 C15 60(8) 2_655 5_666
O10 Ho2 O12 C15 -13(8) . 5_666
O3 Ho2 O12 C15 -18(8) 2_655 5_666
O3 Ho2 O12 C15 113(8) . 5_666
O12 Ho2 O12 C15 -146(8) 2_655 5_666
O2 Ho2 O12 C15 144(3) . .
O2 Ho2 O12 C15 -118(3) 2_655 .
O12' Ho2 O12 C15 -162(2) 6_565 .
O12' Ho2 O12 C15 25(2) 5_666 .
O10 Ho2 O12 C15 40(3) 2_655 .
O10 Ho2 O12 C15 -33(3) . .
O3 Ho2 O12 C15 -38(2) 2_655 .
O3 Ho2 O12 C15 92(3) . .
O12 Ho2 O12 C15 -166(3) 2_655 .
O12 O12' C15 C15 164(6) 5_666 5_666
Ho2 O12' C15 C15 150(4) 5_666 5_666
C15 O12' C15 O12 -164(6) 5_666 5_666
Ho2 O12' C15 O12 -14(3) 5_666 5_666
O12 O12' C15 O12' 164(6) 5_666 5_666
C15 O12' C15 O12' 0.000(9) 5_666 5_666
Ho2 O12' C15 O12' 150(4) 5_666 5_666
O12 O12' C15 O12 171(3) 5_666 .
C15 O12' C15 O12 8(3) 5_666 .
Ho2 O12' C15 O12 157.4(12) 5_666 .
O12' O12 C15 C15 -163(6) 5_666 5_666
Ho2 O12 C15 C15 171(4) . 5_666
O12' O12 C15 O12 -163(6) 5_666 5_666
C15 O12 C15 O12 0.000(10) 5_666 5_666
Ho2 O12 C15 O12 171(4) . 5_666
C15 O12 C15 O12' 163(6) 5_666 5_666
Ho2 O12 C15 O12' -26(2) . 5_666
O12' O12 C15 O12' -173(3) 5_666 .
C15 O12 C15 O12' -10(4) 5_666 .
Ho2 O12 C15 O12' 161.5(11) . .
O6 Ho1 N1 C3 27.8(5) 6 .
O7 Ho1 N1 C3 -46.3(5) 6 .
O8 Ho1 N1 C3 145.8(5) . .
O4 Ho1 N1 C3 -46.4(6) 1_545 .
O1 Ho1 N1 C3 177.5(5) . .
O9 Ho1 N1 C3 -117.5(5) . .
N3 Ho1 N1 C3 99.9(5) . .
O6 Ho1 N1 C1 -151.6(3) 6 .
O7 Ho1 N1 C1 134.3(3) 6 .
O8 Ho1 N1 C1 -33.6(4) . .
O4 Ho1 N1 C1 134.2(3) 1_545 .
O1 Ho1 N1 C1 -1.9(3) . .
O9 Ho1 N1 C1 63.1(3) . .
N3 Ho1 N1 C1 -79.5(3) . .
O6 Ho1 N3 C10 49.9(5) 6 .
O7 Ho1 N3 C10 7.9(6) 6 .
O8 Ho1 N3 C10 168.1(6) . .
O4 Ho1 N3 C10 114.8(5) 1_545 .
O1 Ho1 N3 C10 -114.0(5) . .
O9 Ho1 N3 C10 -138.9(5) . .
N1 Ho1 N3 C10 -47.1(5) . .
O6 Ho1 N3 C9 -114.6(3) 6 .
O7 Ho1 N3 C9 -156.7(3) 6 .
O8 Ho1 N3 C9 3.6(3) . .
O4 Ho1 N3 C9 -49.8(3) 1_545 .
O1 Ho1 N3 C9 81.5(3) . .
O9 Ho1 N3 C9 56.6(4) . .
N1 Ho1 N3 C9 148.4(3) . .
C3 N1 C1 C2 0.3(5) . .
Ho1 N1 C1 C2 179.9(3) . .
C3 N1 C1 C4 -177.7(4) . .
Ho1 N1 C1 C4 1.9(5) . .
N1 C1 C2 N2 -1.6(5) . .
C4 C1 C2 N2 175.9(5) . .
N1 C1 C2 C5 -176.8(5) . .
C4 C1 C2 C5 0.7(10) . .
C3 N2 C2 C1 2.3(6) . .
C3 N2 C2 C5 178.5(4) . .
C1 N1 C3 N2 1.1(5) . .
Ho1 N1 C3 N2 -178.3(3) . .
C1 N1 C3 C6 -179.6(5) . .
Ho1 N1 C3 C6 0.9(9) . .
C2 N2 C3 N1 -2.2(6) . .
C2 N2 C3 C6 178.5(5) . .
Ho1 O1 C4 O2 -179.1(3) . .
Ho1 O1 C4 C1 -1.7(6) . .
Ho2 O2 C4 O1 -128.5(5) . .
Ho2 O2 C4 C1 54.2(7) . .
C2 C1 C4 O1 -177.7(5) . .
N1 C1 C4 O1 -0.4(6) . .
C2 C1 C4 O2 -0.2(8) . .
N1 C1 C4 O2 177.1(4) . .
Ho2 O3 C5 O4 -174.2(4) . .
Ho2 O3 C5 C2 7.6(9) . .
Ho1 O4 C5 O3 18.8(7) 1_565 .
Ho1 O4 C5 C2 -162.9(3) 1_565 .
C1 C2 C5 O3 -21.4(9) . .
N2 C2 C5 O3 163.9(4) . .
C1 C2 C5 O4 160.2(5) . .
N2 C2 C5 O4 -14.5(6) . .
N1 C3 C6 C7 108.9(6) . .
N2 C3 C6 C7 -71.9(6) . .
C10 N4 C8 C9 -0.8(6) . .
C10 N4 C8 C11 176.0(5) . .
N4 C8 C9 N3 0.5(5) . .
C11 C8 C9 N3 -175.5(6) . .
N4 C8 C9 C12 178.0(5) . .
C11 C8 C9 C12 2.0(10) . .
C10 N3 C9 C8 0.0(5) . .
Ho1 N3 C9 C8 169.7(3) . .
C10 N3 C9 C12 -177.9(4) . .
Ho1 N3 C9 C12 -8.2(5) . .
C9 N3 C10 N4 -0.5(6) . .
Ho1 N3 C10 N4 -165.8(4) . .
C9 N3 C10 C13 -179.6(5) . .
Ho1 N3 C10 C13 15.1(9) . .
C8 N4 C10 N3 0.8(6) . .
C8 N4 C10 C13 -180.0(5) . .
Ho1 O6 C11 O5B 111(9) 6_556 .
Ho1 O6 C11 O5 150(3) 6_556 .
Ho1 O6 C11 C8 -48.4(9) 6_556 .
N4 C8 C11 O6 -178.9(5) . .
C9 C8 C11 O6 -3.4(10) . .
N4 C8 C11 O5B 20(8) . .
C9 C8 C11 O5B -164(8) . .
N4 C8 C11 O5 -16(3) . .
C9 C8 C11 O5 159(3) . .
Ho1 O7 C12 O8 -163.9(4) 6_556 .
Ho1 O7 C12 C9 17.3(8) 6_556 .
Ho1 O8 C12 O7 174.0(3) . .
Ho1 O8 C12 C9 -7.0(5) . .
C8 C9 C12 O7 11.6(8) . .
N3 C9 C12 O7 -171.0(4) . .
C8 C9 C12 O8 -167.3(5) . .
N3 C9 C12 O8 10.0(6) . .
N3 C10 C13 C14 -111.5(7) . .
N4 C10 C13 C14 69.5(8) . .
