#------------------------------------------------------------------------------
#$Date: 2019-11-22 23:40:59 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346022.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_4346022
loop_
_publ_author_name
'Luan, Fang'
'Liu, Tianqi'
'Yan, Pengfei'
'Zou, Xiaoyan'
'Li, Yuxin'
'Li, Guangming'
_publ_section_title
;
 Single-molecule magnet of a tetranuclear dysprosium complex disturbed by
 a salen-type ligand and chloride counterions.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3485
_journal_page_last               3490
_journal_paper_doi               10.1021/acs.inorgchem.5b00061
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
' C88 H96 Cl2 Ho4 N8 O18, 4(C H2 Cl2), 4(C H4 O), C O, 2(Cl)  '
_chemical_formula_sum            'C97 H120 Cl12 Ho4 N8 O23'
_chemical_formula_weight         2851.14
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.332(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.8921(5)
_cell_length_b                   16.5528(4)
_cell_length_c                   24.4805(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5526.9(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.377
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0549
_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)+(0.0572P)²+89.6873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                7466
_reflns_number_total             9721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00061_si_002.cif
_cod_data_source_block           lf3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5526.9(2)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        ' C97 H120 Cl12 Ho4 N8 O23  '
_cod_database_code               4346022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5506(7) 0.0240(5) 0.3436(5) 0.022(2) Uani 1 1 d .
C2 C 0.4830(7) -0.0080(6) 0.2744(5) 0.027(2) Uani 1 1 d .
C3 C 0.5095(8) -0.0351(7) 0.2370(6) 0.036(3) Uani 1 1 d .
H3 H 0.4640 -0.0594 0.1924 0.043 Uiso 1 1 calc R
C4 C 0.6076(9) -0.0256(8) 0.2672(6) 0.044(3) Uani 1 1 d .
H4 H 0.6271 -0.0436 0.2421 0.053 Uiso 1 1 calc R
C5 C 0.6752(8) 0.0096(7) 0.3331(6) 0.038(3) Uani 1 1 d .
H5 H 0.7392 0.0168 0.3514 0.046 Uiso 1 1 calc R
C6 C 0.6487(7) 0.0347(6) 0.3732(5) 0.024(2) Uani 1 1 d .
C7 C 0.7200(7) 0.0797(6) 0.4400(5) 0.029(2) Uani 1 1 d .
H7 H 0.7725 0.1025 0.4463 0.035 Uiso 1 1 calc R
C8 C 0.7886(7) 0.1523(6) 0.5456(5) 0.027(2) Uani 1 1 d .
H8 H 0.7744 0.2038 0.5207 0.032 Uiso 1 1 calc R
C9 C 0.8953(7) 0.1324(7) 0.5858(6) 0.036(3) Uani 1 1 d .
H9A H 0.9070 0.1274 0.5524 0.043 Uiso 1 1 calc R
H9B H 0.9116 0.0813 0.6107 0.043 Uiso 1 1 calc R
C10 C 0.9596(7) 0.1996(7) 0.6399(6) 0.042(3) Uani 1 1 d .
H10A H 1.0280 0.1854 0.6673 0.051 Uiso 1 1 calc R
H10B H 0.9474 0.2493 0.6142 0.051 Uiso 1 1 calc R
C11 C 0.9401(7) 0.2137(7) 0.6906(6) 0.044(3) Uani 1 1 d .
H11A H 0.9800 0.2585 0.7221 0.053 Uiso 1 1 calc R
H11B H 0.9588 0.1660 0.7199 0.053 Uiso 1 1 calc R
C12 C 0.8312(6) 0.2327(6) 0.6498(5) 0.030(2) Uani 1 1 d .
H12A H 0.8196 0.2382 0.6832 0.036 Uiso 1 1 calc R
H12B H 0.8132 0.2830 0.6236 0.036 Uiso 1 1 calc R
C13 C 0.7704(6) 0.1636(6) 0.5981(5) 0.023(2) Uani 1 1 d .
H13 H 0.7925 0.1141 0.6268 0.027 Uiso 1 1 calc R
C14 C 0.6230(7) 0.2315(6) 0.5561(5) 0.026(2) Uani 1 1 d .
H14 H 0.6649 0.2714 0.5890 0.032 Uiso 1 1 calc R
C15 C 0.5184(6) 0.2461(5) 0.5109(5) 0.025(2) Uani 1 1 d .
C16 C 0.4906(7) 0.3185(6) 0.5240(6) 0.035(3) Uani 1 1 d .
H16 H 0.5385 0.3501 0.5633 0.042 Uiso 1 1 calc R
C17 C 0.3937(7) 0.3436(6) 0.4797(6) 0.033(2) Uani 1 1 d .
H17 H 0.3758 0.3897 0.4906 0.040 Uiso 1 1 calc R
C18 C 0.3236(7) 0.2986(6) 0.4185(6) 0.032(2) Uani 1 1 d .
H18 H 0.2591 0.3168 0.3867 0.038 Uiso 1 1 calc R
C19 C 0.3481(7) 0.2279(6) 0.4047(5) 0.024(2) Uani 1 1 d .
C20 C 0.4445(6) 0.1980(5) 0.4514(5) 0.022(2) Uani 1 1 d .
C21 C 0.1852(6) 0.2123(6) 0.2947(5) 0.028(2) Uani 1 1 d .
H21A H 0.1606 0.2209 0.3193 0.043 Uiso 1 1 calc R
H21B H 0.1438 0.1745 0.2563 0.043 Uiso 1 1 calc R
H21C H 0.1859 0.2627 0.2756 0.043 Uiso 1 1 calc R
C22 C 0.3133(7) -0.0395(6) 0.1769(5) 0.028(2) Uani 1 1 d .
H22A H 0.3134 -0.0079 0.1440 0.042 Uiso 1 1 calc R
H22B H 0.2498 -0.0363 0.1637 0.042 Uiso 1 1 calc R
H22C H 0.3278 -0.0948 0.1751 0.042 Uiso 1 1 calc R
C23 C 0.2156(7) 0.1517(5) 0.1888(5) 0.0209(19) Uani 1 1 d .
C24 C 0.2977(7) 0.2015(6) 0.2194(5) 0.025(2) Uani 1 1 d .
C25 C 0.2915(8) 0.2714(6) 0.1877(5) 0.034(2) Uani 1 1 d .
H25 H 0.3471 0.3030 0.2090 0.040 Uiso 1 1 calc R
C26 C 0.2012(8) 0.2963(6) 0.1227(6) 0.037(3) Uani 1 1 d .
H26 H 0.1971 0.3443 0.1010 0.045 Uiso 1 1 calc R
C27 C 0.1202(8) 0.2498(7) 0.0918(6) 0.036(3) Uani 1 1 d .
H27 H 0.0605 0.2671 0.0495 0.043 Uiso 1 1 calc R
C28 C 0.1244(7) 0.1768(6) 0.1220(5) 0.026(2) Uani 1 1 d .
C29 C 0.0379(6) 0.1313(6) 0.0910(5) 0.023(2) Uani 1 1 d .
H29 H -0.0212 0.1517 0.0501 0.028 Uiso 1 1 calc R
C30 C -0.0539(7) 0.0154(6) 0.0854(5) 0.026(2) Uani 1 1 d .
H30 H -0.1065 0.0529 0.0706 0.031 Uiso 1 1 calc R
C31 C -0.0861(7) -0.0324(7) 0.0198(5) 0.030(2) Uani 1 1 d .
H31A H -0.1031 0.0047 -0.0174 0.036 Uiso 1 1 calc R
H31B H -0.0324 -0.0661 0.0327 0.036 Uiso 1 1 calc R
C32 C -0.1745(7) -0.0853(7) -0.0083(5) 0.035(3) Uani 1 1 d .
H32A H -0.2297 -0.0512 -0.0250 0.043 Uiso 1 1 calc R
H32B H -0.1925 -0.1168 -0.0487 0.043 Uiso 1 1 calc R
C33 C -0.1518(7) -0.1415(6) 0.0495(5) 0.033(2) Uani 1 1 d .
H33A H -0.0995 -0.1781 0.0640 0.040 Uiso 1 1 calc R
H33B H -0.2094 -0.1734 0.0309 0.040 Uiso 1 1 calc R
C34 C -0.1208(7) -0.0924(7) 0.1145(5) 0.034(2) Uani 1 1 d .
H34A H -0.1046 -0.1291 0.1518 0.040 Uiso 1 1 calc R
H34B H -0.1753 -0.0591 0.1006 0.040 Uiso 1 1 calc R
C35 C -0.0319(6) -0.0383(6) 0.1443(5) 0.026(2) Uani 1 1 d .
H35 H 0.0249 -0.0723 0.1628 0.031 Uiso 1 1 calc R
C36 C 0.0801(7) 0.0096(6) 0.2627(5) 0.023(2) Uani 1 1 d .
H36 H 0.1255 -0.0219 0.2656 0.028 Uiso 1 1 calc R
C37 C 0.1114(6) 0.0559(5) 0.3255(5) 0.0208(19) Uani 1 1 d .
C38 C 0.0440(7) 0.0987(6) 0.3265(5) 0.028(2) Uani 1 1 d .
H38 H -0.0219 0.0992 0.2856 0.034 Uiso 1 1 calc R
C39 C 0.0734(7) 0.1397(7) 0.3865(6) 0.034(2) Uani 1 1 d .
H39 H 0.0274 0.1670 0.3859 0.041 Uiso 1 1 calc R
C40 C 0.1726(7) 0.1403(6) 0.4485(5) 0.027(2) Uani 1 1 d .
H40 H 0.1934 0.1687 0.4890 0.033 Uiso 1 1 calc R
C41 C 0.2390(6) 0.0980(6) 0.4484(5) 0.022(2) Uani 1 1 d .
C42 C 0.2119(6) 0.0575(5) 0.3872(5) 0.0182(18) Uani 1 1 d .
C43 C 0.3785(7) 0.1477(6) 0.5649(5) 0.031(2) Uani 1 1 d .
H43A H 0.3619 0.2014 0.5456 0.046 Uiso 1 1 calc R
H43B H 0.4485 0.1420 0.5991 0.046 Uiso 1 1 calc R
H43C H 0.3520 0.1380 0.5881 0.046 Uiso 1 1 calc R
C44 C 0.4675(7) 0.2245(6) 0.3235(5) 0.031(2) Uani 1 1 d .
H44A H 0.4872 0.2334 0.2956 0.047 Uiso 1 1 calc R
H44B H 0.5204 0.1998 0.3683 0.047 Uiso 1 1 calc R
H44C H 0.4513 0.2753 0.3325 0.047 Uiso 1 1 calc R
C45 C 0.2284(12) 0.5211(10) 0.3147(8) 0.076(5) Uani 1 1 d .
H45A H 0.1767 0.5314 0.3165 0.092 Uiso 1 1 calc R
H45B H 0.2875 0.5070 0.3625 0.092 Uiso 1 1 calc R
C46 C 0.5373(14) 0.1642(13) 0.2030(11) 0.109(7) Uani 1 1 d .
H46A H 0.5620 0.1436 0.2491 0.131 Uiso 1 1 calc R
H46B H 0.5589 0.1274 0.1848 0.131 Uiso 1 1 calc R
C48 C 0.5436(15) 0.4559(10) 0.4431(9) 0.093(6) Uani 1 1 d .
H48A H 0.5008 0.4787 0.4499 0.140 Uiso 1 1 calc R
H48B H 0.5188 0.4042 0.4202 0.140 Uiso 1 1 calc R
H48C H 0.5467 0.4913 0.4135 0.140 Uiso 1 1 calc R
C49 C 0.856(2) 0.267(2) 0.3878(13) 0.176(14) Uani 1 1 d .
H49A H 0.8816 0.2215 0.3807 0.264 Uiso 1 1 calc R
H49B H 0.8921 0.3148 0.3951 0.264 Uiso 1 1 calc R
H49C H 0.7881 0.2746 0.3462 0.264 Uiso 1 1 calc R
Cl1 Cl 0.2725(2) -0.09954(18) 0.28354(14) 0.0422(7) Uani 1 1 d .
Cl2 Cl 0.2490(4) 0.6066(3) 0.2856(3) 0.0880(13) Uani 1 1 d .
Cl3 Cl 0.1939(5) 0.4395(3) 0.2548(4) 0.127(2) Uani 1 1 d .
Cl4 Cl 0.5892(5) 0.2525(4) 0.2163(4) 0.180(4) Uani 1 1 d .
Cl5 Cl 0.4139(4) 0.1609(3) 0.1469(3) 0.1020(16) Uani 1 1 d .
Cl6 Cl 0.7361(5) 0.3504(3) 0.4613(2) 0.113(2) Uani 1 1 d .
N1 N 0.7175(5) 0.0908(5) 0.4906(4) 0.0212(17) Uani 1 1 d .
N2 N 0.6622(5) 0.1682(4) 0.5542(4) 0.0210(17) Uani 1 1 d .
N3 N 0.0363(5) 0.0628(5) 0.1165(4) 0.0234(17) Uani 1 1 d .
N4 N -0.0098(5) 0.0120(5) 0.2033(4) 0.0249(18) Uani 1 1 d .
O1 O 0.5188(4) 0.0426(4) 0.3787(3) 0.0208(14) Uani 1 1 d .
O2 O 0.3874(4) -0.0082(4) 0.2495(3) 0.0285(15) Uani 1 1 d .
O3 O 0.4633(4) 0.1277(3) 0.4354(3) 0.0183(13) Uani 1 1 d .
O4 O 0.2836(4) 0.1805(4) 0.3442(3) 0.0224(14) Uani 1 1 d .
O5 O 0.2216(4) 0.0848(4) 0.2211(3) 0.0228(14) Uani 1 1 d .
O6 O 0.3818(4) 0.1714(4) 0.2842(3) 0.0268(15) Uani 1 1 d .
O7 O 0.2825(4) 0.0209(4) 0.3911(3) 0.0180(13) Uani 1 1 d .
O8 O 0.3381(4) 0.0902(4) 0.5079(3) 0.0210(14) Uani 1 1 d .
O9 O 0.4539(4) -0.0398(4) 0.4347(3) 0.0187(13) Uani 1 1 d .
O11 O 0.8641(11) 0.2539(9) 0.4495(8) 0.124(5) Uani 1 1 d U
H55 H 0.8121 0.2608 0.4410 0.186 Uiso 1 1 d R
O12 O 0.6379(11) 0.4465(8) 0.5099(7) 0.110(5) Uani 1 1 d .
H57 H 0.6726 0.4188 0.5063 0.166 Uiso 1 1 d R
Ho1 Ho 0.59602(3) 0.03842(2) 0.49834(2) 0.01481(12) Uani 1 1 d .
Ho2 Ho 0.35498(3) 0.04680(2) 0.33423(2) 0.01740(13) Uani 1 1 d .
O50 O 0.9494(12) 0.0877(10) 0.4542(9) 0.047(4) Uani 0.50 1 d PDU
C50 C 0.982(2) 0.0124(15) 0.4583(18) 0.080(7) Uani 0.50 1 d PDU
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'
Cl Cl 0.1484 0.1585 '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
O1 C1 C2 118.1(8) . .
O1 C1 C6 123.1(8) . .
C2 C1 C6 118.8(9) . .
C3 C2 O2 124.9(9) . .
C3 C2 C1 122.6(9) . .
O2 C2 C1 112.6(8) . .
C2 C3 C4 118.2(10) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C5 C4 C3 121.2(10) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.7(10) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 118.4(9) . .
C5 C6 C7 119.2(9) . .
C1 C6 C7 122.0(8) . .
N1 C7 C6 127.0(9) . .
N1 C7 H7 116.5 . .
C6 C7 H7 116.5 . .
N1 C8 C9 114.6(8) . .
N1 C8 C13 108.5(7) . .
C9 C8 C13 110.2(8) . .
N1 C8 H8 107.8 . .
C9 C8 H8 107.8 . .
C13 C8 H8 107.8 . .
C8 C9 C10 109.3(9) . .
C8 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
C8 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
C11 C10 C9 112.3(9) . .
C11 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
C11 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 111.5(9) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C13 C12 C11 108.1(8) . .
C13 C12 H12A 110.1 . .
C11 C12 H12A 110.1 . .
C13 C12 H12B 110.1 . .
C11 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
N2 C13 C12 117.3(8) . .
N2 C13 C8 106.5(7) . .
C12 C13 C8 111.3(8) . .
N2 C13 H13 107.1 . .
C12 C13 H13 107.1 . .
C8 C13 H13 107.1 . .
N2 C14 C15 125.2(9) . .
N2 C14 H14 117.4 . .
C15 C14 H14 117.4 . .
C16 C15 C20 118.6(8) . .
C16 C15 C14 116.0(8) . .
C20 C15 C14 125.1(9) . .
C17 C16 C15 121.5(9) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 118.8(9) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 121.0(9) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 O4 124.7(8) . .
C18 C19 C20 121.4(9) . .
O4 C19 C20 113.9(8) . .
O3 C20 C19 118.4(8) . .
O3 C20 C15 123.0(8) . .
C19 C20 C15 118.5(8) . .
O4 C21 H21A 109.5 . .
O4 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O4 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O2 C22 H22A 109.5 . .
O2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 121.3(8) . .
O5 C23 C28 121.1(8) . .
C24 C23 C28 117.7(8) . .
C25 C24 O6 125.8(9) . .
C25 C24 C23 121.6(9) . .
O6 C24 C23 112.5(8) . .
C24 C25 C26 120.4(10) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 119.5(10) . .
C27 C26 H26 120.3 . .
C25 C26 H26 120.3 . .
C26 C27 C28 121.7(9) . .
C26 C27 H27 119.2 . .
C28 C27 H27 119.2 . .
C27 C28 C29 120.7(9) . .
C27 C28 C23 119.1(9) . .
C29 C28 C23 119.9(9) . .
N3 C29 C28 124.0(8) . .
N3 C29 H29 118.0 . .
C28 C29 H29 118.0 . .
N3 C30 C35 107.3(7) . .
N3 C30 C31 110.9(8) . .
C35 C30 C31 112.7(8) . .
N3 C30 H30 108.7 . .
C35 C30 H30 108.7 . .
C31 C30 H30 108.7 . .
C32 C31 C30 110.3(8) . .
C32 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
C32 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
C33 C32 C31 111.0(8) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C32 C33 C34 110.0(9) . .
C32 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
C32 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C33 C34 C35 111.7(8) . .
C33 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
C33 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
N4 C35 C30 109.9(8) . .
N4 C35 C34 109.3(8) . .
C30 C35 C34 109.9(7) . .
N4 C35 H35 109.3 . .
C30 C35 H35 109.3 . .
C34 C35 H35 109.3 . .
N4 C36 C37 121.1(9) . .
N4 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C38 C37 C42 118.8(8) . .
C38 C37 C36 122.0(8) . .
C42 C37 C36 119.3(8) . .
C39 C38 C37 121.7(9) . .
C39 C38 H38 119.2 . .
C37 C38 H38 119.2 . .
C38 C39 C40 120.0(9) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 118.8(9) . .
C41 C40 H40 120.6 . .
C39 C40 H40 120.6 . .
C40 C41 O8 124.0(8) . .
C40 C41 C42 122.6(8) . .
O8 C41 C42 113.4(8) . .
O7 C42 C41 118.4(8) . .
O7 C42 C37 123.6(8) . .
C41 C42 C37 118.0(8) . .
O8 C43 H43A 109.5 . .
O8 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O8 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O6 C44 H44A 109.5 . .
O6 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O6 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Cl2 C45 Cl3 109.6(9) . .
Cl2 C45 H45A 109.8 . .
Cl3 C45 H45A 109.8 . .
Cl2 C45 H45B 109.8 . .
Cl3 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
Cl4 C46 Cl5 117.6(13) . .
Cl4 C46 H46A 107.9 . .
Cl5 C46 H46A 107.9 . .
Cl4 C46 H46B 107.9 . .
Cl5 C46 H46B 107.9 . .
H46A C46 H46B 107.2 . .
O12 C48 H48A 109.5 . .
O12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O11 C49 H49A 109.5 . .
O11 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O11 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C7 N1 C8 115.1(8) . .
C7 N1 Ho1 127.5(6) . .
C8 N1 Ho1 116.7(6) . .
C14 N2 C13 120.3(8) . .
C14 N2 Ho1 132.3(6) . .
C13 N2 Ho1 107.2(5) . .
C29 N3 C30 124.6(7) . .
C36 N4 C35 115.6(8) . .
C1 O1 Ho1 131.2(5) . .
C1 O1 Ho2 128.6(5) . .
Ho1 O1 Ho2 97.5(2) . .
C2 O2 C22 115.0(7) . .
C2 O2 Ho2 119.0(5) . .
C22 O2 Ho2 126.0(5) . .
C20 O3 Ho1 134.2(5) . .
C20 O3 Ho2 127.9(5) . .
Ho1 O3 Ho2 97.4(2) . .
C19 O4 C21 114.2(7) . .
C19 O4 Ho2 117.0(5) . .
C21 O4 Ho2 128.8(5) . .
C23 O5 Ho2 125.0(5) . .
C24 O6 C44 115.7(7) . .
C24 O6 Ho2 115.4(5) . .
C44 O6 Ho2 127.0(5) . .
C42 O7 Ho1 113.6(5) . 3_656
C42 O7 Ho2 133.6(5) . .
Ho1 O7 Ho2 107.0(2) 3_656 .
C41 O8 C43 117.0(7) . .
C41 O8 Ho1 110.4(5) . 3_656
C43 O8 Ho1 131.8(5) . 3_656
Ho1 O9 Ho1 105.9(2) 3_656 .
Ho1 O9 Ho2 110.9(2) 3_656 .
Ho1 O9 Ho2 96.7(2) . .
C49 O11 H55 112.6 . .
C48 O12 H57 111.0 . .
O1 Ho1 O9 135.5(2) . 3_656
O1 Ho1 O7 146.8(2) . 3_656
O9 Ho1 O7 71.2(2) 3_656 3_656
O1 Ho1 O9 70.6(2) . .
O9 Ho1 O9 74.1(2) 3_656 .
O7 Ho1 O9 109.7(2) 3_656 .
O1 Ho1 O3 67.9(2) . .
O9 Ho1 O3 76.6(2) 3_656 .
O7 Ho1 O3 145.1(2) 3_656 .
O9 Ho1 O3 73.0(2) . .
O1 Ho1 N2 111.5(2) . .
O9 Ho1 N2 82.1(2) 3_656 .
O7 Ho1 N2 88.3(2) 3_656 .
O9 Ho1 N2 143.0(2) . .
O3 Ho1 N2 74.1(2) . .
O1 Ho1 N1 73.9(2) . .
O9 Ho1 N1 144.6(2) 3_656 .
O7 Ho1 N1 91.8(2) 3_656 .
O9 Ho1 N1 141.3(2) . .
O3 Ho1 N1 107.3(2) . .
N2 Ho1 N1 66.1(3) . .
O1 Ho1 O8 82.2(2) . 3_656
O9 Ho1 O8 117.8(2) 3_656 3_656
O7 Ho1 O8 65.6(2) 3_656 3_656
O9 Ho1 O8 80.7(2) . 3_656
O3 Ho1 O8 145.18(19) . 3_656
N2 Ho1 O8 136.1(2) . 3_656
N1 Ho1 O8 79.6(2) . 3_656
O1 Ho1 Ho2 42.16(15) . .
O9 Ho1 Ho2 93.36(14) 3_656 .
O7 Ho1 Ho2 151.58(15) 3_656 .
O9 Ho1 Ho2 42.02(14) . .
O3 Ho1 Ho2 41.34(14) . .
N2 Ho1 Ho2 113.78(17) . .
N1 Ho1 Ho2 112.98(17) . .
O8 Ho1 Ho2 104.09(13) 3_656 .
O1 Ho1 Ho1 103.73(15) . 3_656
O9 Ho1 Ho1 37.17(14) 3_656 3_656
O7 Ho1 Ho1 90.61(14) 3_656 3_656
O9 Ho1 Ho1 36.94(15) . 3_656
O3 Ho1 Ho1 70.80(15) . 3_656
N2 Ho1 Ho1 114.54(18) . 3_656
N1 Ho1 Ho1 177.51(17) . 3_656
O8 Ho1 Ho1 100.97(14) 3_656 3_656
Ho2 Ho1 Ho1 64.527(12) . 3_656
O1 Ho1 Ho2 154.49(15) . 3_656
O9 Ho1 Ho2 34.94(14) 3_656 3_656
O7 Ho1 Ho2 37.84(14) 3_656 3_656
O9 Ho1 Ho2 84.66(15) . 3_656
O3 Ho1 Ho2 111.50(15) . 3_656
N2 Ho1 Ho2 91.88(18) . 3_656
N1 Ho1 Ho2 127.29(17) . 3_656
O8 Ho1 Ho2 87.80(14) 3_656 3_656
Ho2 Ho1 Ho2 119.728(12) . 3_656
Ho1 Ho1 Ho2 55.201(11) 3_656 3_656
O5 Ho2 O3 128.8(2) . .
O5 Ho2 O9 156.9(2) . .
O3 Ho2 O9 72.4(2) . .
O5 Ho2 O1 125.0(2) . .
O3 Ho2 O1 66.5(2) . .
O9 Ho2 O1 68.6(2) . .
O5 Ho2 O7 102.3(2) . .
O3 Ho2 O7 83.1(2) . .
O9 Ho2 O7 67.8(2) . .
O1 Ho2 O7 132.56(19) . .
O5 Ho2 O6 64.9(2) . .
O3 Ho2 O6 76.4(2) . .
O9 Ho2 O6 136.81(19) . .
O1 Ho2 O6 71.9(2) . .
O7 Ho2 O6 136.6(2) . .
O5 Ho2 O4 72.1(2) . .
O3 Ho2 O4 62.71(18) . .
O9 Ho2 O4 119.50(19) . .
O1 Ho2 O4 120.5(2) . .
O7 Ho2 O4 68.50(19) . .
O6 Ho2 O4 68.1(2) . .
O5 Ho2 O2 74.4(2) . .
O3 Ho2 O2 125.1(2) . .
O9 Ho2 O2 102.1(2) . .
O1 Ho2 O2 61.22(19) . .
O7 Ho2 O2 147.1(2) . .
O6 Ho2 O2 72.7(2) . .
O4 Ho2 O2 136.3(2) . .
O5 Ho2 Cl1 81.82(17) . .
O3 Ho2 Cl1 146.77(16) . .
O9 Ho2 Cl1 75.61(15) . .
O1 Ho2 Cl1 109.34(16) . .
O7 Ho2 Cl1 76.86(15) . .
O6 Ho2 Cl1 135.40(16) . .
O4 Ho2 Cl1 130.07(14) . .
O2 Ho2 Cl1 70.24(16) . .
O5 Ho2 Ho1 160.85(16) . .
O3 Ho2 Ho1 41.30(13) . .
O9 Ho2 Ho1 41.29(14) . .
O1 Ho2 Ho1 40.35(14) . .
O7 Ho2 Ho1 92.99(13) . .
O6 Ho2 Ho1 96.10(13) . .
O4 Ho2 Ho1 103.66(12) . .
O2 Ho2 Ho1 98.80(13) . .
Cl1 Ho2 Ho1 113.19(6) . .
O5 Ho2 Ho1 136.91(16) . 3_656
O3 Ho2 Ho1 67.78(15) . 3_656
O9 Ho2 Ho1 34.16(15) . 3_656
O1 Ho2 Ho1 97.93(14) . 3_656
O7 Ho2 Ho1 35.13(13) . 3_656
O6 Ho2 Ho1 143.77(14) . 3_656
O4 Ho2 Ho1 89.96(13) . 3_656
O2 Ho2 Ho1 133.70(15) . 3_656
Cl1 Ho2 Ho1 80.81(6) . 3_656
Ho1 Ho2 Ho1 60.272(12) . 3_656
O50 C50 C50 97(2) . 3_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.337(11) .
C1 C2 1.401(13) .
C1 C6 1.412(13) .
C2 C3 1.352(14) .
C2 O2 1.395(11) .
C3 C4 1.404(16) .
C3 H3 0.9300 .
C4 C5 1.371(16) .
C4 H4 0.9300 .
C5 C6 1.400(14) .
C5 H5 0.9300 .
C6 C7 1.469(14) .
C7 N1 1.281(12) .
C7 H7 0.9300 .
C8 N1 1.501(12) .
C8 C9 1.513(13) .
C8 C13 1.529(13) .
C8 H8 0.9800 .
C9 C10 1.530(15) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.508(17) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.541(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.520(13) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N2 1.488(11) .
C13 H13 0.9800 .
C14 N2 1.278(12) .
C14 C15 1.451(12) .
C14 H14 0.9300 .
C15 C16 1.412(14) .
C15 C20 1.418(13) .
C16 C17 1.387(14) .
C16 H16 0.9300 .
C17 C18 1.393(14) .
C17 H17 0.9300 .
C18 C19 1.367(13) .
C18 H18 0.9300 .
C19 O4 1.387(11) .
C19 C20 1.405(12) .
C20 O3 1.339(11) .
C21 O4 1.443(10) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O2 1.462(11) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.323(11) .
C23 C24 1.406(13) .
C23 C28 1.433(12) .
C24 C25 1.358(13) .
C24 O6 1.392(11) .
C25 C26 1.408(14) .
C25 H25 0.9300 .
C26 C27 1.360(15) .
C26 H26 0.9300 .
C27 C28 1.394(14) .
C27 H27 0.9300 .
C28 C29 1.419(13) .
C29 N3 1.303(12) .
C29 H29 0.9300 .
C30 N3 1.487(12) .
C30 C35 1.513(13) .
C30 C31 1.530(13) .
C30 H30 0.9800 .
C31 C32 1.526(13) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.514(15) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.535(14) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.537(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4 1.482(12) .
C35 H35 0.9800 .
C36 N4 1.295(12) .
C36 C37 1.465(13) .
C36 H36 0.9300 .
C37 C38 1.413(13) .
C37 C42 1.414(12) .
C38 C39 1.376(14) .
C38 H38 0.9300 .
C39 C40 1.404(13) .
C39 H39 0.9300 .
C40 C41 1.380(13) .
C40 H40 0.9300 .
C41 O8 1.394(10) .
C41 C42 1.411(12) .
C42 O7 1.348(10) .
C43 O8 1.439(11) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O6 1.464(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 Cl2 1.728(15) .
C45 Cl3 1.784(18) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 Cl4 1.65(2) .
C46 Cl5 1.685(19) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C48 O12 1.41(2) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O11 1.44(3) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
Cl1 Ho2 2.686(3) .
N1 Ho1 2.458(7) .
N2 Ho1 2.407(7) .
O1 Ho1 2.293(6) .
O1 Ho2 2.377(6) .
O2 Ho2 2.651(7) .
O3 Ho1 2.337(5) .
O3 Ho2 2.339(6) .
O4 Ho2 2.644(6) .
O5 Ho2 2.282(6) .
O6 Ho2 2.597(6) .
O7 Ho1 2.324(6) 3_656
O7 Ho2 2.477(6) .
O8 Ho1 2.486(6) 3_656
O9 Ho1 2.320(6) 3_656
O9 Ho1 2.333(6) .
O9 Ho2 2.367(6) .
O11 H55 0.8202 .
O12 H57 0.8202 .
Ho1 O9 2.320(6) 3_656
Ho1 O7 2.324(6) 3_656
Ho1 O8 2.486(6) 3_656
Ho1 Ho2 3.5116(5) .
Ho1 Ho1 3.7137(8) 3_656
Ho1 Ho2 3.8608(6) 3_656
Ho2 Ho1 3.8608(6) 3_656
O50 C50 1.354(18) .
C50 C50 1.75(7) 3_756
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
O12 H57 Cl6 0.82 2.32 3.119(17) 163.4
O11 H55 Cl6 0.82 2.27 2.956(18) 140.9
