#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501499.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_4501499
loop_
_publ_author_name
'Feng, Rui'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Yan, Chun-Feng'
'Hong, Mao-Chun'
_publ_section_title
;
 Structures and Photoluminescent Properties of the Lanthanide Coordination
 Complexes with Hydroxyquinoline Carboxylate Ligands
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2306
_journal_paper_doi               10.1021/cg100026d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C66 H54 Ho2 N8 O22, 2(O)'
_chemical_formula_sum            'C66 H54 Ho2 N8 O24'
_chemical_formula_weight         1673.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.384(4)
_cell_angle_beta                 94.957(4)
_cell_angle_gamma                96.095(6)
_cell_formula_units_Z            1
_cell_length_a                   9.973(4)
_cell_length_b                   11.374(5)
_cell_length_c                   14.909(7)
_cell_measurement_reflns_used    4063
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1134
_cell_volume                     1601.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10222
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         6886
_exptl_absorpt_coefficient_mu    2.544
_exptl_absorpt_correction_T_max  0.8834
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²+9.6975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                4894
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100026d_si_001.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               4501499
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ho1 Ho 0.38169(3) 0.48364(3) 0.10290(2) 0.02138(13) Uani 1 1 d .
O3 O 0.7357(6) -0.1050(5) -0.1506(4) 0.0367(14) Uani 1 1 d .
O1 O 0.4317(5) 0.2941(4) 0.0130(3) 0.0268(12) Uani 1 1 d .
O9 O 1.0697(6) 0.4169(5) 0.2844(4) 0.0396(15) Uani 1 1 d .
O5 O 0.5135(6) 0.3977(5) 0.2198(4) 0.0360(14) Uani 1 1 d .
O6 O 0.8514(7) 0.3834(6) 0.4818(5) 0.0546(19) Uani 1 1 d .
O7 O 0.6084(5) 0.5283(5) 0.0887(4) 0.0323(13) Uani 1 1 d .
O11 O 0.2254(6) 0.3380(5) 0.1398(4) 0.0342(14) Uani 1 1 d .
O4 O 0.4547(7) 0.5826(5) 0.2642(4) 0.0426(16) Uani 1 1 d .
O2 O 0.5837(5) 0.3156(4) -0.0856(4) 0.0294(12) Uani 1 1 d .
O10 O 0.2055(6) 0.5867(5) 0.1648(5) 0.0423(16) Uani 1 1 d .
O8 O 0.7954(6) 0.5567(6) 0.0265(4) 0.0438(16) Uani 1 1 d .
N1 N 0.5056(7) -0.1364(5) -0.1496(5) 0.0322(16) Uani 1 1 d .
H1 H 0.5067 -0.2149 -0.1702 0.039 Uiso 1 1 calc R
N3 N 0.9817(7) 0.5925(6) 0.3538(4) 0.0320(16) Uani 1 1 d .
N2 N 0.7610(8) 0.5578(7) 0.5436(5) 0.0403(18) Uani 1 1 d .
H2 H 0.8164 0.5720 0.5941 0.048 Uiso 1 1 calc R
C21 C 0.7351(8) 0.5507(7) 0.0943(5) 0.0262(17) Uani 1 1 d .
C23 C 0.9063(8) 0.4855(7) 0.1921(5) 0.0266(17) Uani 1 1 d .
H23 H 0.9110 0.4206 0.1386 0.032 Uiso 1 1 calc R
C11 C 0.5137(8) 0.4989(7) 0.2820(5) 0.0281(18) Uani 1 1 d .
C2 C 0.4993(8) 0.1139(7) -0.0870(5) 0.0246(17) Uani 1 1 d .
C24 C 0.9913(9) 0.4953(7) 0.2782(6) 0.0312(19) Uani 1 1 d .
C22 C 0.8204(8) 0.5680(7) 0.1874(5) 0.0257(17) Uani 1 1 d .
C13 C 0.6798(9) 0.4401(8) 0.3872(6) 0.035(2) Uani 1 1 d .
H13 H 0.6831 0.3721 0.3356 0.042 Uiso 1 1 calc R
C16 C 0.5836(9) 0.6254(8) 0.4581(5) 0.034(2) Uani 1 1 d .
C26 C 0.8122(8) 0.6723(7) 0.2685(5) 0.0284(18) Uani 1 1 d .
C1 C 0.5052(8) 0.2526(6) -0.0495(5) 0.0238(16) Uani 1 1 d .
C3 C 0.6145(9) 0.0689(6) -0.1056(5) 0.0282(18) Uani 1 1 d .
H3 H 0.6928 0.1246 -0.0982 0.034 Uiso 1 1 calc R
C12 C 0.5924(8) 0.5207(7) 0.3787(5) 0.0295(18) Uani 1 1 d .
C30 C 0.9044(10) 0.7832(8) 0.4300(6) 0.045(2) Uani 1 1 d .
H30 H 0.9612 0.7899 0.4845 0.054 Uiso 1 1 calc R
C4 C 0.6253(9) -0.0634(7) -0.1371(5) 0.0296(18) Uani 1 1 d .
C15 C 0.6706(9) 0.6420(7) 0.5405(6) 0.034(2) Uani 1 1 d .
C25 C 0.8994(8) 0.6827(7) 0.3513(5) 0.0284(18) Uani 1 1 d .
C6 C 0.3734(8) 0.0308(6) -0.0986(5) 0.0255(17) Uani 1 1 d .
C5 C 0.3813(9) -0.0974(7) -0.1325(6) 0.0306(18) Uani 1 1 d .
C20 C 0.6723(11) 0.7459(9) 0.6209(6) 0.049(3) Uani 1 1 d .
H20 H 0.7338 0.7587 0.6744 0.058 Uiso 1 1 calc R
C19 C 0.5818(12) 0.8255(9) 0.6170(6) 0.056(3) Uani 1 1 d .
H19 H 0.5810 0.8934 0.6692 0.067 Uiso 1 1 calc R
C14 C 0.7674(9) 0.4550(8) 0.4720(6) 0.035(2) Uani 1 1 d .
C18 C 0.4901(13) 0.8085(10) 0.5375(7) 0.061(3) Uani 1 1 d .
H18 H 0.4264 0.8627 0.5377 0.074 Uiso 1 1 calc R
C10 C 0.2667(10) -0.1863(8) -0.1479(7) 0.044(2) Uani 1 1 d .
H10 H 0.2731 -0.2701 -0.1718 0.053 Uiso 1 1 calc R
C17 C 0.4935(10) 0.7134(9) 0.4596(6) 0.046(2) Uani 1 1 d .
H17 H 0.4350 0.7057 0.4056 0.055 Uiso 1 1 calc R
C7 C 0.2468(9) 0.0667(8) -0.0801(6) 0.038(2) Uani 1 1 d .
H7 H 0.2379 0.1502 -0.0581 0.046 Uiso 1 1 calc R
C29 C 0.8237(11) 0.8738(9) 0.4266(7) 0.054(3) Uani 1 1 d .
H29 H 0.8274 0.9419 0.4793 0.064 Uiso 1 1 calc R
C27 C 0.7312(9) 0.7664(8) 0.2683(7) 0.040(2) Uani 1 1 d .
H27 H 0.6731 0.7609 0.2146 0.049 Uiso 1 1 calc R
C28 C 0.7370(11) 0.8652(9) 0.3458(7) 0.052(3) Uani 1 1 d .
H28 H 0.6833 0.9270 0.3450 0.062 Uiso 1 1 calc R
C8 C 0.1341(10) -0.0223(9) -0.0945(7) 0.047(2) Uani 1 1 d .
H8 H 0.0499 0.0022 -0.0822 0.057 Uiso 1 1 calc R
C9 C 0.1456(10) -0.1470(8) -0.1269(7) 0.048(2) Uani 1 1 d .
H9 H 0.0693 -0.2051 -0.1345 0.058 Uiso 1 1 calc R
O12 O 1.113(3) 0.841(2) 0.6377(19) 0.307(12) Uiso 1 1 d .
N4 N 0.1376(13) 0.7746(13) 0.2073(9) 0.098(2) Uiso 1 1 d .
C31 C 0.1468(17) 0.6688(15) 0.1611(12) 0.098(2) Uiso 1 1 d .
H31 H 0.0882 0.6470 0.1052 0.118 Uiso 1 1 calc R
C32 C 0.0680(16) 0.8707(14) 0.2138(11) 0.098(2) Uiso 1 1 d .
H32A H 0.0229 0.8647 0.1528 0.148 Uiso 1 1 calc R
H32B H 0.1294 0.9465 0.2365 0.148 Uiso 1 1 calc R
H32C H 0.0017 0.8696 0.2567 0.148 Uiso 1 1 calc R
C33 C 0.2294(15) 0.8089(14) 0.2965(11) 0.098(2) Uiso 1 1 d .
H33A H 0.2215 0.8920 0.3324 0.148 Uiso 0.50 1 calc PR
H33B H 0.3214 0.8039 0.2831 0.148 Uiso 0.50 1 calc PR
H33C H 0.2049 0.7533 0.3321 0.148 Uiso 0.50 1 calc PR
H33D H 0.2770 0.7408 0.2994 0.148 Uiso 0.50 1 calc PR
H33E H 0.1772 0.8288 0.3486 0.148 Uiso 0.50 1 calc PR
H33F H 0.2936 0.8795 0.2996 0.148 Uiso 0.50 1 calc PR
H11B H 0.2239 0.2523 0.1296 0.118 Uiso 1 1 d R
H11A H 0.1350 0.3587 0.1534 0.118 Uiso 1 1 d R
H9A H 1.1337 0.4530 0.3059 0.118 Uiso 1 1 d 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'
Ho Ho -0.2175 4.6783 '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'
H H 0.0000 0.0000 '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
O7 Ho1 O1 77.71(19) . .
O7 Ho1 O10 138.7(2) . .
O1 Ho1 O10 143.3(2) . .
O7 Ho1 O4 83.0(2) . .
O1 Ho1 O4 127.11(18) . .
O10 Ho1 O4 73.1(2) . .
O7 Ho1 O2 72.28(18) . 2_665
O1 Ho1 O2 132.19(18) . 2_665
O10 Ho1 O2 72.66(19) . 2_665
O4 Ho1 O2 85.3(2) . 2_665
O7 Ho1 O11 142.33(18) . .
O1 Ho1 O11 76.42(18) . .
O10 Ho1 O11 72.58(19) . .
O4 Ho1 O11 91.3(2) . .
O2 Ho1 O11 144.54(18) 2_665 .
O7 Ho1 O8 123.0(2) . 2_665
O1 Ho1 O8 81.3(2) . 2_665
O10 Ho1 O8 74.2(2) . 2_665
O4 Ho1 O8 147.3(2) . 2_665
O2 Ho1 O8 84.8(2) 2_665 2_665
O11 Ho1 O8 79.3(2) . 2_665
O7 Ho1 O5 73.82(19) . .
O1 Ho1 O5 74.96(18) . .
O10 Ho1 O5 113.3(2) . .
O4 Ho1 O5 52.36(18) . .
O2 Ho1 O5 128.04(18) 2_665 .
O11 Ho1 O5 73.3(2) . .
O8 Ho1 O5 147.1(2) 2_665 .
O7 Ho1 C11 76.5(2) . .
O1 Ho1 C11 101.2(2) . .
O10 Ho1 C11 93.5(2) . .
O4 Ho1 C11 25.9(2) . .
O2 Ho1 C11 106.7(2) 2_665 .
O11 Ho1 C11 82.2(2) . .
O8 Ho1 C11 160.2(2) 2_665 .
O5 Ho1 C11 26.43(19) . .
O7 Ho1 O7 74.47(19) . 2_665
O1 Ho1 O7 67.24(16) . 2_665
O10 Ho1 O7 111.99(19) . 2_665
O4 Ho1 O7 150.0(2) . 2_665
O2 Ho1 O7 69.35(17) 2_665 2_665
O11 Ho1 O7 118.63(18) . 2_665
O8 Ho1 O7 48.50(17) 2_665 2_665
O5 Ho1 O7 134.66(17) . 2_665
C11 Ho1 O7 150.5(2) . 2_665
O7 Ho1 C21 99.3(2) . 2_665
O1 Ho1 C21 73.03(19) . 2_665
O10 Ho1 C21 92.8(2) . 2_665
O4 Ho1 C21 159.4(2) . 2_665
O2 Ho1 C21 76.08(19) 2_665 2_665
O11 Ho1 C21 98.8(2) . 2_665
O8 Ho1 C21 23.7(2) 2_665 2_665
O5 Ho1 C21 147.99(19) . 2_665
C11 Ho1 C21 173.6(2) . 2_665
O7 Ho1 C21 24.80(18) 2_665 2_665
C1 O1 Ho1 139.2(5) . .
C24 O9 H9A 104.9 . .
C11 O5 Ho1 88.5(4) . .
C21 O7 Ho1 170.6(5) . .
C21 O7 Ho1 83.7(4) . 2_665
Ho1 O7 Ho1 105.53(19) . 2_665
Ho1 O11 H11B 130.7 . .
Ho1 O11 H11A 119.4 . .
H11B O11 H11A 108.1 . .
C11 O4 Ho1 98.2(5) . .
C1 O2 Ho1 139.5(5) . 2_665
C31 O10 Ho1 141.8(9) . .
C21 O8 Ho1 104.7(5) . 2_665
C4 N1 C5 126.3(6) . .
C4 N1 H1 116.9 . .
C5 N1 H1 116.9 . .
C24 N3 C25 123.7(7) . .
C14 N2 C15 124.2(7) . .
C14 N2 H2 117.9 . .
C15 N2 H2 117.9 . .
O8 C21 O7 123.1(7) . .
O8 C21 C22 117.5(7) . .
O7 C21 C22 119.3(7) . .
O8 C21 Ho1 51.6(4) . 2_665
O7 C21 Ho1 71.5(4) . 2_665
C22 C21 Ho1 169.0(5) . 2_665
C22 C23 C24 121.7(7) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
O4 C11 O5 120.8(7) . .
O4 C11 C12 120.0(7) . .
O5 C11 C12 119.1(7) . .
O4 C11 Ho1 55.8(4) . .
O5 C11 Ho1 65.0(4) . .
C12 C11 Ho1 173.8(5) . .
C3 C2 C6 120.3(7) . .
C3 C2 C1 117.8(7) . .
C6 C2 C1 121.8(7) . .
O9 C24 N3 120.8(7) . .
O9 C24 C23 122.4(7) . .
N3 C24 C23 116.8(7) . .
C23 C22 C26 121.0(7) . .
C23 C22 C21 118.2(7) . .
C26 C22 C21 120.8(7) . .
C12 C13 C14 122.9(8) . .
C12 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C15 C16 C17 116.9(8) . .
C15 C16 C12 117.9(8) . .
C17 C16 C12 125.1(8) . .
C27 C26 C25 118.6(8) . .
C27 C26 C22 124.7(7) . .
C25 C26 C22 116.6(7) . .
O1 C1 O2 126.2(7) . .
O1 C1 C2 117.8(6) . .
O2 C1 C2 115.9(6) . .
C2 C3 C4 123.7(8) . .
C2 C3 H3 118.1 . .
C4 C3 H3 118.1 . .
C13 C12 C16 119.6(8) . .
C13 C12 C11 117.1(7) . .
C16 C12 C11 123.2(7) . .
C25 C30 C29 119.1(9) . .
C25 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
O3 C4 N1 123.1(7) . .
O3 C4 C3 123.2(8) . .
N1 C4 C3 113.7(7) . .
N2 C15 C16 119.6(7) . .
N2 C15 C20 119.0(8) . .
C16 C15 C20 121.4(8) . .
C30 C25 N3 119.4(7) . .
C30 C25 C26 120.4(8) . .
N3 C25 C26 120.2(7) . .
C7 C6 C5 117.7(7) . .
C7 C6 C2 125.7(7) . .
C5 C6 C2 116.6(7) . .
N1 C5 C10 118.9(7) . .
N1 C5 C6 119.3(7) . .
C10 C5 C6 121.8(8) . .
C19 C20 C15 118.0(9) . .
C19 C20 H20 121.0 . .
C15 C20 H20 121.0 . .
C20 C19 C18 121.9(9) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
O6 C14 N2 119.6(7) . .
O6 C14 C13 124.6(8) . .
N2 C14 C13 115.7(8) . .
C17 C18 C19 120.0(9) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C9 C10 C5 118.4(8) . .
C9 C10 H10 120.8 . .
C5 C10 H10 120.8 . .
C18 C17 C16 121.7(9) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C8 C7 C6 120.0(8) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C30 C29 C28 121.4(9) . .
C30 C29 H29 119.3 . .
C28 C29 H29 119.3 . .
C28 C27 C26 120.6(9) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 119.9(9) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C9 C8 C7 120.8(9) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 121.2(9) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C31 N4 C32 144.7(17) . .
C31 N4 C33 110.0(14) . .
C32 N4 C33 104.9(13) . .
O10 C31 N4 140.1(18) . .
O10 C31 H31 109.9 . .
N4 C31 H31 109.9 . .
N4 C32 H32A 109.5 . .
N4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N4 C33 H33A 109.5 . .
N4 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N4 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N4 C33 H33D 109.5 . .
H33A C33 H33D 141.1 . .
H33B C33 H33D 56.3 . .
H33C C33 H33D 56.3 . .
N4 C33 H33E 109.5 . .
H33A C33 H33E 56.3 . .
H33B C33 H33E 141.1 . .
H33C C33 H33E 56.3 . .
H33D C33 H33E 109.5 . .
N4 C33 H33F 109.5 . .
H33A C33 H33F 56.3 . .
H33B C33 H33F 56.3 . .
H33C C33 H33F 141.1 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O7 2.305(5) .
Ho1 O1 2.325(5) .
Ho1 O10 2.329(6) .
Ho1 O4 2.361(6) .
Ho1 O2 2.362(5) 2_665
Ho1 O11 2.365(5) .
Ho1 O8 2.406(6) 2_665
Ho1 O5 2.561(5) .
Ho1 C11 2.824(8) .
Ho1 O7 2.832(6) 2_665
Ho1 C21 2.969(8) 2_665
O3 C4 1.254(10) .
O1 C1 1.253(9) .
O9 C24 1.264(10) .
O9 H9A 0.7168 .
O5 C11 1.258(9) .
O6 C14 1.255(10) .
O7 C21 1.253(9) .
O7 Ho1 2.832(6) 2_665
O11 H11B 0.9410 .
O11 H11A 0.9796 .
O4 C11 1.248(9) .
O2 C1 1.261(9) .
O2 Ho1 2.362(5) 2_665
O10 C31 1.165(16) .
O8 C21 1.234(9) .
O8 Ho1 2.406(6) 2_665
N1 C4 1.346(10) .
N1 C5 1.381(10) .
N1 H1 0.8600 .
N3 C24 1.356(10) .
N3 C25 1.386(10) .
N2 C14 1.354(11) .
N2 C15 1.390(11) .
N2 H2 0.8600 .
C21 C22 1.515(11) .
C21 Ho1 2.969(8) 2_665
C23 C22 1.347(11) .
C23 C24 1.446(11) .
C23 H23 0.9300 .
C11 C12 1.523(11) .
C2 C3 1.326(11) .
C2 C6 1.455(11) .
C2 C1 1.510(10) .
C22 C26 1.452(11) .
C13 C12 1.354(11) .
C13 C14 1.432(11) .
C13 H13 0.9300 .
C16 C15 1.395(11) .
C16 C17 1.411(12) .
C16 C12 1.440(11) .
C26 C27 1.409(11) .
C26 C25 1.415(11) .
C3 C4 1.464(10) .
C3 H3 0.9300 .
C30 C25 1.380(11) .
C30 C29 1.382(13) .
C30 H30 0.9300 .
C15 C20 1.424(12) .
C6 C7 1.394(12) .
C6 C5 1.415(10) .
C5 C10 1.399(12) .
C20 C19 1.353(14) .
C20 H20 0.9300 .
C19 C18 1.388(14) .
C19 H19 0.9300 .
C18 C17 1.351(13) .
C18 H18 0.9300 .
C10 C9 1.363(13) .
C10 H10 0.9300 .
C17 H17 0.9300 .
C7 C8 1.388(12) .
C7 H7 0.9300 .
C29 C28 1.394(14) .
C29 H29 0.9300 .
C27 C28 1.357(12) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C8 C9 1.385(13) .
C8 H8 0.9300 .
C9 H9 0.9300 .
N4 C31 1.224(17) .
N4 C32 1.341(17) .
N4 C33 1.476(18) .
C31 H31 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C33 H33D 0.9600 .
C33 H33E 0.9600 .
C33 H33F 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
N2 H2 O9 0.86 2.02 2.872(9) 171.5 2_766
O11 H11B O3 0.94 1.87 2.765(7) 158.8 2_655
O11 H11A O9 0.98 2.06 2.765(8) 127.0 1_455
O9 H9A N2 0.72 2.44 2.872(9) 121.1 2_766
