#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033611.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_7033611
loop_
_publ_author_name
'Luan, Fang'
'Yan, Pengfei'
'Zhu, Jing'
'Liu, Tianqi'
'Zou, Xiaoyan'
'Li, Guangming'
_publ_section_title
;
 A salen-type Dy4 single-molecule magnet with an enhanced energy barrier
 and its analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4053
_journal_paper_doi               10.1039/c4dt02607a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C88 H100 Ho4 N10 O24, 0.66(O6), 2(N O3) '
_chemical_formula_sum            'C88 H100 Ho4 N12 O33.96'
_chemical_formula_weight         2528.89
_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
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.197(5)
_cell_angle_beta                 104.067(4)
_cell_angle_gamma                107.837(4)
_cell_formula_units_Z            1
_cell_length_a                   14.4145(6)
_cell_length_b                   14.5348(8)
_cell_length_c                   14.6776(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2503.0(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.659
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1251.7
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.367
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8810
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0370
_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)+(0.0375P)²+2.9879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                6831
_reflns_number_total             8810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02607a2.cif
_cod_data_source_block           73-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033609--7033612.cif.
;
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C88 H100 Ho4 N12 O33.96  '
_cod_database_code               7033611
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
C1 C 0.1044(5) 0.1093(5) 0.2713(5) 0.0339(15) Uani 1 1 d .
C2 C 0.0131(5) 0.0841(5) 0.1894(5) 0.0350(15) Uani 1 1 d .
C3 C -0.0362(6) -0.0132(5) 0.0951(5) 0.0393(16) Uani 1 1 d .
H3 H -0.0984 -0.0288 0.0425 0.047 Uiso 1 1 calc R
C4 C 0.0082(6) -0.0886(5) 0.0792(5) 0.0467(19) Uani 1 1 d .
H4 H -0.0241 -0.1539 0.0156 0.056 Uiso 1 1 calc R
C5 C 0.0984(6) -0.0654(5) 0.1572(5) 0.0440(18) Uani 1 1 d .
H5 H 0.1280 -0.1150 0.1463 0.053 Uiso 1 1 calc R
C6 C 0.1482(5) 0.0327(5) 0.2545(5) 0.0358(16) Uani 1 1 d .
C7 C 0.2393(6) 0.0510(6) 0.3364(6) 0.0430(18) Uani 1 1 d .
H7 H 0.2627 -0.0035 0.3244 0.052 Uiso 1 1 calc R
C8 C 0.3859(5) 0.1649(6) 0.5149(5) 0.0408(17) Uani 1 1 d .
H8 H 0.3714 0.1032 0.5307 0.049 Uiso 1 1 calc R
C9 C 0.4824(6) 0.1824(7) 0.4857(6) 0.057(2) Uani 1 1 d .
H9A H 0.4685 0.1161 0.4247 0.068 Uiso 1 1 calc R
H9B H 0.4961 0.2412 0.4668 0.068 Uiso 1 1 calc R
C10 C 0.5778(6) 0.2109(8) 0.5788(7) 0.072(3) Uani 1 1 d .
H10A H 0.6392 0.2232 0.5606 0.086 Uiso 1 1 calc R
H10B H 0.5654 0.1501 0.5947 0.086 Uiso 1 1 calc R
C11 C 0.6000(6) 0.3126(7) 0.6760(7) 0.067(2) Uani 1 1 d .
H11A H 0.6610 0.3285 0.7353 0.080 Uiso 1 1 calc R
H11B H 0.6171 0.3745 0.6616 0.080 Uiso 1 1 calc R
C12 C 0.5053(6) 0.2975(6) 0.7057(6) 0.053(2) Uani 1 1 d .
H12A H 0.5207 0.3648 0.7664 0.064 Uiso 1 1 calc R
H12B H 0.4923 0.2400 0.7263 0.064 Uiso 1 1 calc R
C13 C 0.4066(6) 0.2678(6) 0.6140(5) 0.0430(17) Uani 1 1 d .
H13 H 0.4165 0.3291 0.5978 0.052 Uiso 1 1 calc R
C14 C 0.2605(5) 0.2967(5) 0.6345(5) 0.0367(16) Uani 1 1 d .
H14 H 0.2819 0.3492 0.6125 0.044 Uiso 1 1 calc R
C15 C 0.1683(5) 0.2812(5) 0.6628(5) 0.0337(15) Uani 1 1 d .
C16 C 0.1496(6) 0.2226(5) 0.7200(5) 0.0452(18) Uani 1 1 d .
H16 H 0.1955 0.1930 0.7380 0.054 Uiso 1 1 calc R
C17 C 0.0661(6) 0.2084(6) 0.7495(6) 0.050(2) Uani 1 1 d .
H17 H 0.0551 0.1685 0.7863 0.060 Uiso 1 1 calc R
C18 C -0.0038(6) 0.2534(5) 0.7249(5) 0.0436(18) Uani 1 1 d .
H18 H -0.0612 0.2437 0.7448 0.052 Uiso 1 1 calc R
C19 C 0.0146(5) 0.3123(5) 0.6707(5) 0.0328(15) Uani 1 1 d .
C20 C 0.0981(5) 0.3251(5) 0.6357(4) 0.0288(14) Uani 1 1 d .
C21 C -0.1221(5) 0.1403(6) 0.1361(5) 0.0457(18) Uani 1 1 d .
H21A H -0.1161 0.1286 0.0695 0.069 Uiso 1 1 calc R
H21B H -0.1398 0.2006 0.1615 0.069 Uiso 1 1 calc R
H21C H -0.1768 0.0753 0.1261 0.069 Uiso 1 1 calc R
C22 C -0.1455(6) 0.3382(6) 0.6565(6) 0.055(2) Uani 1 1 d .
H22A H -0.1880 0.2604 0.6147 0.082 Uiso 1 1 calc R
H22B H -0.1815 0.3753 0.6311 0.082 Uiso 1 1 calc R
H22C H -0.1344 0.3599 0.7298 0.082 Uiso 1 1 calc R
C23 C 0.0532(5) 0.3890(5) 0.1950(5) 0.0342(15) Uani 1 1 d .
C24 C -0.0083(6) 0.3941(5) 0.1094(5) 0.0359(16) Uani 1 1 d .
C25 C 0.0259(7) 0.3914(6) 0.0264(5) 0.0485(19) Uani 1 1 d .
H25 H -0.0151 0.3940 -0.0315 0.058 Uiso 1 1 calc R
C26 C 0.1183(7) 0.3850(6) 0.0312(6) 0.054(2) Uani 1 1 d .
H26 H 0.1419 0.3865 -0.0221 0.065 Uiso 1 1 calc R
C27 C 0.1785(6) 0.3761(6) 0.1139(6) 0.0494(19) Uani 1 1 d .
H27 H 0.2417 0.3712 0.1155 0.059 Uiso 1 1 calc R
C28 C 0.1450(5) 0.3743(5) 0.1935(5) 0.0373(16) Uani 1 1 d .
C29 C -0.1128(6) 0.3923(5) 0.0949(5) 0.0403(17) Uani 1 1 d .
H29 H -0.1566 0.3726 0.0264 0.048 Uiso 1 1 calc R
C30 C -0.2659(6) 0.3883(6) 0.1255(5) 0.0434(17) Uani 1 1 d .
H30 H -0.3036 0.3102 0.0733 0.052 Uiso 1 1 calc R
C31 C -0.2954(6) 0.4498(6) 0.0685(6) 0.052(2) Uani 1 1 d .
H31A H -0.2757 0.4336 0.0079 0.063 Uiso 1 1 calc R
H31B H -0.2562 0.5280 0.1164 0.063 Uiso 1 1 calc R
C32 C -0.4145(6) 0.4181(7) 0.0303(6) 0.066(2) Uani 1 1 d .
H32A H -0.4290 0.4663 0.0035 0.079 Uiso 1 1 calc R
H32B H -0.4524 0.3439 -0.0283 0.079 Uiso 1 1 calc R
C33 C -0.4557(7) 0.4241(7) 0.1152(7) 0.064(2) Uani 1 1 d .
H33A H -0.5327 0.3925 0.0832 0.077 Uiso 1 1 calc R
H33B H -0.4300 0.5005 0.1660 0.077 Uiso 1 1 calc R
C34 C -0.4225(6) 0.3645(6) 0.1743(6) 0.0520(19) Uani 1 1 d .
H34A H -0.4436 0.3789 0.2341 0.062 Uiso 1 1 calc R
H34B H -0.4584 0.2861 0.1269 0.062 Uiso 1 1 calc R
C35 C -0.3038(6) 0.4021(6) 0.2142(6) 0.0439(17) Uani 1 1 d .
H35 H -0.2717 0.4812 0.2619 0.053 Uiso 1 1 calc R
C36 C -0.3121(6) 0.2721(5) 0.2812(5) 0.0415(17) Uani 1 1 d .
H36 H -0.3854 0.2473 0.2515 0.050 Uiso 1 1 calc R
C37 C -0.2734(5) 0.2112(5) 0.3293(5) 0.0389(16) Uani 1 1 d .
C38 C -0.3490(6) 0.1269(6) 0.3321(6) 0.055(2) Uani 1 1 d .
H38 H -0.4188 0.1182 0.3116 0.066 Uiso 1 1 calc R
C39 C -0.3257(7) 0.0568(7) 0.3634(7) 0.067(2) Uani 1 1 d .
H39 H -0.3779 0.0027 0.3664 0.081 Uiso 1 1 calc R
C40 C -0.2222(6) 0.0669(6) 0.3910(6) 0.055(2) Uani 1 1 d .
H40 H -0.2052 0.0182 0.4107 0.066 Uiso 1 1 calc R
C41 C -0.1457(6) 0.1490(5) 0.3890(5) 0.0371(16) Uani 1 1 d .
C42 C -0.1677(5) 0.2262(5) 0.3615(5) 0.0333(15) Uani 1 1 d .
C43 C 0.2923(6) 0.3506(7) 0.2849(7) 0.064(2) Uani 1 1 d .
H43A H 0.2784 0.2862 0.2231 0.096 Uiso 1 1 calc R
H43B H 0.3209 0.3448 0.3478 0.096 Uiso 1 1 calc R
H43C H 0.3426 0.4141 0.2882 0.096 Uiso 1 1 calc R
C44 C -0.0175(6) 0.0819(5) 0.4306(6) 0.0494(19) Uani 1 1 d .
H44A H -0.0362 0.0769 0.4877 0.074 Uiso 1 1 calc R
H44B H 0.0571 0.1017 0.4498 0.074 Uiso 1 1 calc R
H44C H -0.0575 0.0122 0.3673 0.074 Uiso 1 1 calc R
Ho1 Ho 0.08512(2) 0.33010(2) 0.39788(2) 0.03013(10) Uani 1 1 d .
Ho2 Ho -0.06715(2) 0.46888(2) 0.35913(2) 0.02565(9) Uani 1 1 d .
N1 N 0.3117(5) 0.2410(4) 0.6393(4) 0.0409(14) Uani 1 1 d .
N2 N 0.2909(4) 0.1398(5) 0.4268(4) 0.0408(14) Uani 1 1 d D
H21 H 0.2549 0.1814 0.4375 0.049 Uiso 1 1 d RD
N3 N -0.1512(4) 0.4150(4) 0.1668(4) 0.0339(13) Uani 1 1 d .
N4 N -0.2564(4) 0.3546(4) 0.2760(4) 0.0360(13) Uani 1 1 d .
N5 N 0.3355(5) 0.5315(5) 0.5215(5) 0.0480(16) Uani 1 1 d .
N6 N 0.6793(11) 0.1557(11) 0.8135(11) 0.135(5) Uani 1 1 d .
O1 O 0.1474(3) 0.2014(3) 0.3607(3) 0.0389(11) Uani 1 1 d .
O2 O -0.0229(4) 0.1645(3) 0.2126(3) 0.0417(11) Uani 1 1 d .
O3 O 0.1081(3) 0.3818(3) 0.5805(3) 0.0291(10) Uani 1 1 d .
O4 O -0.0448(3) 0.3666(3) 0.6475(3) 0.0345(10) Uani 1 1 d .
O5 O 0.0275(3) 0.3922(3) 0.2774(3) 0.0333(10) Uani 1 1 d .
O6 O 0.1936(4) 0.3607(4) 0.2784(4) 0.0466(12) Uani 1 1 d .
O7 O -0.0899(3) 0.3045(3) 0.3629(3) 0.0304(10) Uani 1 1 d .
O8 O -0.0412(4) 0.1638(3) 0.4110(3) 0.0384(11) Uani 1 1 d .
O9 O 0.2708(4) 0.4369(4) 0.5015(3) 0.0425(11) Uani 1 1 d .
O10 O 0.2998(4) 0.5890(4) 0.4935(4) 0.0607(15) Uani 1 1 d .
O11 O 0.4298(5) 0.5623(5) 0.5695(5) 0.087(2) Uani 1 1 d .
O12 O 0.0906(3) 0.5049(3) 0.4845(3) 0.0267(9) Uani 1 1 d D
H121 H 0.1541 0.5477 0.5009 0.032 Uiso 1 1 d RD
O13 O 0.7551(9) 0.2039(9) 0.8019(10) 0.163(5) Uani 1 1 d .
O14 O 0.6575(12) 0.1949(13) 0.8777(10) 0.314(11) Uani 1 1 d .
O15 O 0.6192(8) 0.0683(8) 0.7450(9) 0.192(6) Uani 1 1 d .
O16A O 0.3892(18) 0.0541(18) 0.0817(18) 0.105(7) Uiso 0.33 1 d P
O17A O 0.378(2) 0.097(2) -0.082(2) 0.142(9) Uiso 0.33 1 d P
O17B O 0.355(2) 0.097(2) 0.006(2) 0.145(10) Uiso 0.33 1 d P
O17C O 0.316(2) 0.154(2) -0.106(2) 0.155(10) Uiso 0.33 1 d P
O16C O 0.304(2) 0.157(2) 0.045(2) 0.157(11) Uiso 0.33 1 d P
O16B O 0.356(2) 0.098(2) 0.143(2) 0.124(8) Uiso 0.33 1 d P
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'
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'
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
O1 C1 C2 120.2(5) . .
O1 C1 C6 122.0(6) . .
C2 C1 C6 117.8(5) . .
C3 C2 O2 124.4(6) . .
C3 C2 C1 122.0(6) . .
O2 C2 C1 113.6(5) . .
C2 C3 C4 119.7(6) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.5(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.2(6) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.7(6) . .
C5 C6 C7 119.3(6) . .
C1 C6 C7 120.9(6) . .
N2 C7 C6 123.1(6) . .
N2 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
N2 C8 C9 111.5(5) . .
N2 C8 C13 108.0(5) . .
C9 C8 C13 111.2(6) . .
N2 C8 H8 108.7 . .
C9 C8 H8 108.7 . .
C13 C8 H8 108.7 . .
C10 C9 C8 109.6(6) . .
C10 C9 H9A 109.8 . .
C8 C9 H9A 109.8 . .
C10 C9 H9B 109.8 . .
C8 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 111.0(7) . .
C9 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 C11 C10 111.0(7) . .
C12 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C11 C12 C13 111.6(6) . .
C11 C12 H12A 109.3 . .
C13 C12 H12A 109.3 . .
C11 C12 H12B 109.3 . .
C13 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
N1 C13 C12 111.3(5) . .
N1 C13 C8 107.1(6) . .
C12 C13 C8 109.5(5) . .
N1 C13 H13 109.6 . .
C12 C13 H13 109.6 . .
C8 C13 H13 109.6 . .
N1 C14 C15 121.8(6) . .
N1 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C20 C15 C16 118.7(6) . .
C20 C15 C14 121.4(6) . .
C16 C15 C14 119.9(6) . .
C17 C16 C15 121.6(7) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 120.6(6) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 118.4(6) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 O4 123.9(6) . .
C18 C19 C20 122.3(6) . .
O4 C19 C20 113.8(5) . .
O3 C20 C15 123.6(5) . .
O3 C20 C19 118.0(5) . .
C15 C20 C19 118.4(5) . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 123.6(6) . .
O5 C23 C28 117.4(6) . .
C24 C23 C28 118.9(6) . .
C23 C24 C25 119.6(6) . .
C23 C24 C29 123.3(6) . .
C25 C24 C29 116.9(6) . .
C26 C25 C24 119.9(7) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 121.2(7) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 120.1(7) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 O6 126.9(6) . .
C27 C28 C23 120.0(7) . .
O6 C28 C23 113.1(5) . .
N3 C29 C24 127.2(6) . .
N3 C29 H29 116.4 . .
C24 C29 H29 116.4 . .
N3 C30 C35 109.5(5) . .
N3 C30 C31 114.9(6) . .
C35 C30 C31 111.7(6) . .
N3 C30 H30 106.8 . .
C35 C30 H30 106.8 . .
C31 C30 H30 106.8 . .
C30 C31 C32 111.1(6) . .
C30 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C30 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C33 C32 C31 113.5(7) . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C32 C33 C34 113.1(7) . .
C32 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
C32 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C35 C34 C33 110.6(6) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
N4 C35 C30 107.6(5) . .
N4 C35 C34 118.3(6) . .
C30 C35 C34 111.8(6) . .
N4 C35 H35 106.2 . .
C30 C35 H35 106.2 . .
C34 C35 H35 106.2 . .
N4 C36 C37 126.9(6) . .
N4 C36 H36 116.6 . .
C37 C36 H36 116.6 . .
C38 C37 C42 119.1(6) . .
C38 C37 C36 117.0(6) . .
C42 C37 C36 123.5(6) . .
C39 C38 C37 122.9(7) . .
C39 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
C38 C39 C40 119.0(7) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C41 C40 C39 119.6(7) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 O8 124.2(6) . .
C40 C41 C42 122.1(7) . .
O8 C41 C42 113.7(6) . .
O7 C42 C37 123.7(6) . .
O7 C42 C41 119.0(6) . .
C37 C42 C41 117.2(6) . .
O6 C43 H43A 109.5 . .
O6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O1 Ho1 O7 128.38(14) . .
O1 Ho1 O5 123.44(14) . .
O7 Ho1 O5 68.44(14) . .
O1 Ho1 O12 157.37(15) . .
O7 Ho1 O12 73.00(13) . .
O5 Ho1 O12 67.71(13) . .
O1 Ho1 O9 77.85(15) . .
O7 Ho1 O9 151.06(14) . .
O5 Ho1 O9 109.89(16) . .
O12 Ho1 O9 79.72(14) . .
O1 Ho1 O3 102.35(14) . .
O7 Ho1 O3 86.81(14) . .
O5 Ho1 O3 134.09(12) . .
O12 Ho1 O3 68.30(13) . .
O9 Ho1 O3 74.09(15) . .
O1 Ho1 O2 65.17(15) . .
O7 Ho1 O2 75.32(14) . .
O5 Ho1 O2 71.78(14) . .
O12 Ho1 O2 135.31(14) . .
O9 Ho1 O2 132.86(14) . .
O3 Ho1 O2 139.81(14) . .
O1 Ho1 O8 72.79(15) . .
O7 Ho1 O8 63.14(13) . .
O5 Ho1 O8 123.93(15) . .
O12 Ho1 O8 119.47(13) . .
O9 Ho1 O8 126.17(15) . .
O3 Ho1 O8 69.63(13) . .
O2 Ho1 O8 70.18(14) . .
O1 Ho1 O6 72.84(15) . .
O7 Ho1 O6 126.56(14) . .
O5 Ho1 O6 60.96(14) . .
O12 Ho1 O6 101.33(13) . .
O9 Ho1 O6 67.88(15) . .
O3 Ho1 O6 141.86(15) . .
O2 Ho1 O6 73.80(15) . .
O8 Ho1 O6 137.92(13) . .
O1 Ho1 Ho2 159.61(11) . .
O7 Ho1 Ho2 41.67(9) . .
O5 Ho1 Ho2 40.99(9) . .
O12 Ho1 Ho2 41.36(10) . .
O9 Ho1 Ho2 117.49(11) . .
O3 Ho1 Ho2 95.17(9) . .
O2 Ho1 Ho2 94.67(10) . .
O8 Ho1 Ho2 104.30(9) . .
O6 Ho1 Ho2 99.55(10) . .
O1 Ho1 Ho2 137.65(11) . 2_566
O7 Ho1 Ho2 69.42(9) . 2_566
O5 Ho1 Ho2 98.46(9) . 2_566
O12 Ho1 Ho2 34.49(9) . 2_566
O9 Ho1 Ho2 82.67(10) . 2_566
O3 Ho1 Ho2 35.66(9) . 2_566
O2 Ho1 Ho2 144.47(10) . 2_566
O8 Ho1 Ho2 89.79(9) . 2_566
O6 Ho1 Ho2 132.23(10) . 2_566
Ho2 Ho1 Ho2 61.259(9) . 2_566
O5 Ho2 O12 133.73(14) . 2_566
O5 Ho2 O12 69.26(13) . .
O12 Ho2 O12 72.21(15) 2_566 .
O5 Ho2 O7 69.20(14) . .
O12 Ho2 O7 76.27(13) 2_566 .
O12 Ho2 O7 73.73(14) . .
O5 Ho2 O3 147.73(14) . 2_566
O12 Ho2 O3 70.25(13) 2_566 2_566
O12 Ho2 O3 109.67(13) . 2_566
O7 Ho2 O3 142.82(13) . 2_566
O5 Ho2 N4 113.81(16) . .
O12 Ho2 N4 83.82(16) 2_566 .
O12 Ho2 N4 143.43(16) . .
O7 Ho2 N4 74.00(16) . .
O3 Ho2 N4 86.59(15) 2_566 .
O5 Ho2 N3 73.56(15) . .
O12 Ho2 N3 146.84(16) 2_566 .
O12 Ho2 N3 140.62(15) . .
O7 Ho2 N3 104.80(15) . .
O3 Ho2 N3 94.91(15) 2_566 .
N4 Ho2 N3 65.35(17) . .
O5 Ho2 O4 82.94(14) . 2_566
O12 Ho2 O4 117.68(13) 2_566 2_566
O12 Ho2 O4 84.25(14) . 2_566
O7 Ho2 O4 149.07(13) . 2_566
O3 Ho2 O4 65.10(13) 2_566 2_566
N4 Ho2 O4 131.99(16) . 2_566
N3 Ho2 O4 78.73(16) . 2_566
O5 Ho2 Ho1 42.06(10) . .
O12 Ho2 Ho1 91.78(9) 2_566 .
O12 Ho2 Ho1 42.32(9) . .
O7 Ho2 Ho1 41.58(10) . .
O3 Ho2 Ho1 151.59(10) 2_566 .
N4 Ho2 Ho1 113.96(12) . .
N3 Ho2 Ho1 111.16(11) . .
O4 Ho2 Ho1 107.98(9) 2_566 .
O5 Ho2 Ho2 102.02(10) . 2_566
O12 Ho2 Ho2 36.13(10) 2_566 2_566
O12 Ho2 Ho2 36.08(9) . 2_566
O7 Ho2 Ho2 71.32(10) . 2_566
O3 Ho2 Ho2 89.96(9) 2_566 2_566
N4 Ho2 Ho2 115.51(13) . 2_566
N3 Ho2 Ho2 175.11(11) . 2_566
O4 Ho2 Ho2 103.02(10) 2_566 2_566
Ho1 Ho2 Ho2 63.978(9) . 2_566
O5 Ho2 Ho1 151.40(11) . 2_566
O12 Ho2 Ho1 35.29(9) 2_566 2_566
O12 Ho2 Ho1 83.31(8) . 2_566
O7 Ho2 Ho1 111.55(9) . 2_566
O3 Ho2 Ho1 36.87(9) 2_566 2_566
N4 Ho2 Ho1 92.93(12) . 2_566
N3 Ho2 Ho1 130.09(11) . 2_566
O4 Ho2 Ho1 86.51(9) 2_566 2_566
Ho1 Ho2 Ho1 118.741(9) . 2_566
Ho2 Ho2 Ho1 54.763(9) 2_566 2_566
C14 N1 C13 116.9(6) . .
C7 N2 C8 126.2(6) . .
C7 N2 H21 112.3 . .
C8 N2 H21 120.4 . .
C29 N3 C30 115.1(6) . .
C29 N3 Ho2 128.5(5) . .
C30 N3 Ho2 115.6(4) . .
C36 N4 C35 122.4(6) . .
C36 N4 Ho2 131.2(5) . .
C35 N4 Ho2 106.3(4) . .
O11 N5 O10 122.6(7) . .
O11 N5 O9 118.2(7) . .
O10 N5 O9 119.1(6) . .
O14 N6 O15 118.8(17) . .
O14 N6 O13 122.5(16) . .
O15 N6 O13 117.8(14) . .
C1 O1 Ho1 125.5(4) . .
C2 O2 C21 116.9(5) . .
C2 O2 Ho1 115.5(4) . .
C21 O2 Ho1 127.1(3) . .
C20 O3 Ho2 113.6(3) . 2_566
C20 O3 Ho1 133.2(3) . .
Ho2 O3 Ho1 107.48(15) 2_566 .
C19 O4 C22 117.8(5) . .
C19 O4 Ho2 110.4(3) . 2_566
C22 O4 Ho2 129.8(4) . 2_566
C23 O5 Ho2 134.4(4) . .
C23 O5 Ho1 128.4(4) . .
Ho2 O5 Ho1 96.94(13) . .
C28 O6 C43 116.1(5) . .
C28 O6 Ho1 116.9(4) . .
C43 O6 Ho1 126.5(4) . .
C42 O7 Ho1 127.9(4) . .
C42 O7 Ho2 134.8(4) . .
Ho1 O7 Ho2 96.75(14) . .
C41 O8 C44 115.6(5) . .
C41 O8 Ho1 116.1(3) . .
C44 O8 Ho1 128.1(4) . .
N5 O9 Ho1 132.4(4) . .
Ho2 O12 Ho2 107.79(15) 2_566 .
Ho2 O12 Ho1 110.22(15) 2_566 .
Ho2 O12 Ho1 96.33(14) . .
Ho2 O12 H121 107.8 2_566 .
Ho2 O12 H121 130.4 . .
Ho1 O12 H121 102.5 . .
O16B O16A O17B 94(2) . .
O17B O17A O17C 96(2) . .
O16C O17B O17A 119(3) . .
O16C O17B O16A 108(3) . .
O17A O17B O16A 132(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.314(7) .
C1 C2 1.388(9) .
C1 C6 1.416(8) .
C2 C3 1.382(8) .
C2 O2 1.386(7) .
C3 C4 1.408(9) .
C3 H3 0.9300 .
C4 C5 1.358(10) .
C4 H4 0.9300 .
C5 C6 1.411(9) .
C5 H5 0.9300 .
C6 C7 1.424(9) .
C7 N2 1.293(8) .
C7 H7 0.9300 .
C8 N2 1.474(8) .
C8 C9 1.528(9) .
C8 C13 1.545(9) .
C8 H8 0.9800 .
C9 C10 1.502(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.511(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.509(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.515(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.478(8) .
C13 H13 0.9800 .
C14 N1 1.260(8) .
C14 C15 1.463(8) .
C14 H14 0.9300 .
C15 C20 1.404(8) .
C15 C16 1.411(9) .
C16 C17 1.357(9) .
C16 H16 0.9300 .
C17 C18 1.405(9) .
C17 H17 0.9300 .
C18 C19 1.376(9) .
C18 H18 0.9300 .
C19 O4 1.392(7) .
C19 C20 1.407(8) .
C20 O3 1.351(7) .
C21 O2 1.433(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O4 1.436(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.338(7) .
C23 C24 1.391(9) .
C23 C28 1.408(9) .
C24 C25 1.414(8) .
C24 C29 1.460(9) .
C25 C26 1.350(10) .
C25 H25 0.9300 .
C26 C27 1.383(10) .
C26 H26 0.9300 .
C27 C28 1.374(9) .
C27 H27 0.9300 .
C28 O6 1.385(8) .
C29 N3 1.293(7) .
C29 H29 0.9300 .
C30 N3 1.484(8) .
C30 C35 1.502(9) .
C30 C31 1.510(9) .
C30 H30 0.9800 .
C31 C32 1.527(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.492(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.526(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.509(9) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4 1.487(8) .
C35 H35 0.9800 .
C36 N4 1.263(8) .
C36 C37 1.468(9) .
C36 H36 0.9300 .
C37 C38 1.390(9) .
C37 C42 1.401(9) .
C38 C39 1.355(10) .
C38 H38 0.9300 .
C39 C40 1.392(11) .
C39 H39 0.9300 .
C40 C41 1.370(9) .
C40 H40 0.9300 .
C41 O8 1.392(8) .
C41 C42 1.415(9) .
C42 O7 1.321(7) .
C43 O6 1.459(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O8 1.437(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Ho1 O1 2.265(4) .
Ho1 O7 2.329(4) .
Ho1 O5 2.352(4) .
Ho1 O12 2.361(3) .
Ho1 O9 2.378(5) .
Ho1 O3 2.412(4) .
Ho1 O2 2.555(4) .
Ho1 O8 2.647(4) .
Ho1 O6 2.681(4) .
Ho1 Ho2 3.4850(4) .
Ho1 Ho2 3.8342(4) 2_566
Ho2 O5 2.303(4) .
Ho2 O12 2.314(4) 2_566
Ho2 O12 2.317(4) .
Ho2 O7 2.333(4) .
Ho2 O3 2.343(4) 2_566
Ho2 N4 2.414(5) .
Ho2 N3 2.492(5) .
Ho2 O4 2.492(4) 2_566
Ho2 Ho2 3.7411(6) 2_566
Ho2 Ho1 3.8342(4) 2_566
N2 H21 0.9067 .
N5 O11 1.217(8) .
N5 O10 1.242(7) .
N5 O9 1.278(7) .
N6 O14 1.085(12) .
N6 O15 1.163(13) .
N6 O13 1.193(14) .
O3 Ho2 2.343(4) 2_566
O4 Ho2 2.492(4) 2_566
O12 Ho2 2.314(4) 2_566
O12 H121 0.8477 .
O16A O16B 1.19(3) .
O16A O17B 1.51(3) .
O17A O17B 1.41(3) .
O17A O17C 1.46(3) .
O17B O16C 1.36(3) .
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
N2 H21 O1 0.91 1.85 2.610(7) 139.9
O12 H121 O10 0.85 2.04 2.835(6) 155.6
O12 H121 N5 0.85 2.65 3.315(7) 136.2
