#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:25:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038944.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_7038944
loop_
_publ_author_name
'Wang, Wen-Min'
'Qiao, Wan-Zhen'
'Zhang, Hong-Xia'
'Wang, Shi-Yu'
'Nie, Yao-Yao'
'Chen, Hong-Man'
'Liu, Zhen'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Structures and magnetic properties of several phenoxo-O bridged dinuclear
 lanthanide complexes: Dy derivatives displaying substituent dependent
 magnetic relaxation behavior.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8182
_journal_page_last               8191
_journal_paper_doi               10.1039/c6dt00220j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C96 H74 Ho2 N4 O12'
_chemical_formula_weight         1805.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-03 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.838(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4279(13)
_cell_length_b                   17.0871(17)
_cell_length_c                   20.256(2)
_cell_measurement_reflns_used    12150
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3884.8(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39123
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  0.7875
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.062
_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     515
_refine_ls_number_reflns         8872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+2.9184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                8093
_reflns_number_total             8872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00220j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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.

'_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038938--7038946.cif.
;
_cod_original_cell_volume        3884.9(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7038944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ho1 Ho 0.381001(8) 0.919268(5) 0.989734(5) 0.02288(4) Uani 1 1 d .
O1 O 0.41886(13) 1.05473(8) 0.97265(8) 0.0266(3) Uani 1 1 d .
O2 O 0.14516(18) 0.53195(11) 1.06488(11) 0.0501(5) Uani 1 1 d .
O3 O 0.36615(15) 0.93741(9) 0.87583(8) 0.0335(4) Uani 1 1 d .
O4 O 0.44613(13) 0.80713(8) 0.94377(8) 0.0282(3) Uani 1 1 d .
O5 O 0.39979(13) 0.83831(8) 1.08191(7) 0.0285(3) Uani 1 1 d .
O6 O 0.31872(14) 0.98709(9) 1.07491(8) 0.0319(3) Uani 1 1 d .
N1 N 0.19759(15) 0.99143(10) 0.94307(9) 0.0270(4) Uani 1 1 d .
N2 N 0.17805(16) 0.83903(10) 0.97491(9) 0.0296(4) Uani 1 1 d .
C1 C 0.21141(19) 1.06703(12) 0.92655(11) 0.0272(4) Uani 1 1 d .
C2 C 0.32906(19) 1.09999(12) 0.94338(11) 0.0264(4) Uani 1 1 d .
C3 C 0.3414(2) 1.17790(12) 0.92770(12) 0.0313(5) Uani 1 1 d .
H3 H 0.4172 1.2022 0.9401 0.038 Uiso 1 1 calc R
C4 C 0.2450(2) 1.22196(13) 0.89390(13) 0.0362(5) Uani 1 1 d .
H4 H 0.2578 1.2749 0.8829 0.043 Uiso 1 1 calc R
C5 C 0.1330(2) 1.19112(14) 0.87633(13) 0.0368(5) Uani 1 1 d .
H5 H 0.0695 1.2220 0.8527 0.044 Uiso 1 1 calc R
C6 C 0.1131(2) 1.11322(14) 0.89363(12) 0.0330(5) Uani 1 1 d .
C7 C 0.0002(2) 1.07654(15) 0.88124(15) 0.0441(6) Uani 1 1 d .
H7 H -0.0679 1.1050 0.8599 0.053 Uiso 1 1 calc R
C8 C -0.0116(2) 1.00082(16) 0.89972(15) 0.0465(7) Uani 1 1 d .
H8 H -0.0877 0.9765 0.8921 0.056 Uiso 1 1 calc R
C9 C 0.0904(2) 0.95904(13) 0.93035(13) 0.0340(5) Uani 1 1 d .
C10 C 0.0836(2) 0.87710(13) 0.95007(13) 0.0358(5) Uani 1 1 d .
H10 H 0.0082 0.8519 0.9444 0.043 Uiso 1 1 calc R
C11 C 0.1634(2) 0.76066(12) 0.99758(12) 0.0327(5) Uani 1 1 d .
C12 C 0.0673(2) 0.73875(15) 1.02684(15) 0.0449(6) Uani 1 1 d .
H12 H 0.0074 0.7761 1.0307 0.054 Uiso 1 1 calc R
C13 C 0.0577(3) 0.66313(16) 1.05050(16) 0.0499(7) Uani 1 1 d .
H13 H -0.0078 0.6491 1.0708 0.060 Uiso 1 1 calc R
C14 C 0.1450(2) 0.60803(15) 1.04419(14) 0.0424(6) Uani 1 1 d .
C15 C 0.2416(2) 0.63059(14) 1.01554(13) 0.0387(5) Uani 1 1 d .
H15 H 0.3019 0.5936 1.0116 0.046 Uiso 1 1 calc R
C16 C 0.2505(2) 0.70590(14) 0.99293(13) 0.0359(5) Uani 1 1 d .
H16 H 0.3173 0.7204 0.9739 0.043 Uiso 1 1 calc R
C17 C 0.0447(3) 0.50386(18) 1.09077(16) 0.0548(7) Uani 1 1 d .
H17A H -0.0291 0.5096 1.0566 0.066 Uiso 1 1 calc R
H17B H 0.0355 0.5339 1.1313 0.066 Uiso 1 1 calc R
C18 C 0.0678(3) 0.41875(17) 1.10815(18) 0.0637(9) Uani 1 1 d .
H18A H 0.0814 0.3903 1.0682 0.096 Uiso 1 1 calc R
H18B H -0.0012 0.3964 1.1237 0.096 Uiso 1 1 calc R
H18C H 0.1384 0.4142 1.1438 0.096 Uiso 1 1 calc R
C19 C 0.3043(2) 1.01961(16) 0.76053(14) 0.0445(6) Uani 1 1 d .
H19 H 0.3098 1.0455 0.8025 0.053 Uiso 1 1 calc R
C20 C 0.2592(3) 1.05935(19) 0.70160(16) 0.0556(8) Uani 1 1 d .
H20 H 0.2353 1.1124 0.7034 0.067 Uiso 1 1 calc R
C21 C 0.2492(3) 1.02276(19) 0.64121(16) 0.0605(9) Uani 1 1 d .
H21 H 0.2166 1.0498 0.6010 0.073 Uiso 1 1 calc R
C22 C 0.2861(3) 0.94697(19) 0.63853(15) 0.0574(8) Uani 1 1 d .
H22 H 0.2794 0.9215 0.5963 0.069 Uiso 1 1 calc R
C23 C 0.3333(3) 0.90694(16) 0.69719(13) 0.0463(6) Uani 1 1 d .
H23 H 0.3601 0.8546 0.6946 0.056 Uiso 1 1 calc R
C24 C 0.3416(2) 0.94211(14) 0.75887(12) 0.0325(5) Uani 1 1 d .
C25 C 0.37919(19) 0.89966(13) 0.82425(11) 0.0279(4) Uani 1 1 d .
C26 C 0.4225(2) 0.82318(13) 0.82659(12) 0.0333(5) Uani 1 1 d .
H26 H 0.4301 0.7986 0.7855 0.040 Uiso 1 1 calc R
C27 C 0.45492(18) 0.78117(12) 0.88585(11) 0.0274(4) Uani 1 1 d .
C28 C 0.5041(2) 0.69982(13) 0.88412(12) 0.0324(5) Uani 1 1 d .
C29 C 0.5119(3) 0.66123(15) 0.82460(15) 0.0478(7) Uani 1 1 d .
H29 H 0.4850 0.6866 0.7828 0.057 Uiso 1 1 calc R
C30 C 0.5585(3) 0.58641(16) 0.82547(18) 0.0571(8) Uani 1 1 d .
H30 H 0.5626 0.5609 0.7843 0.069 Uiso 1 1 calc R
C31 C 0.5982(3) 0.54912(17) 0.88463(18) 0.0598(9) Uani 1 1 d .
H31 H 0.6315 0.4982 0.8849 0.072 Uiso 1 1 calc R
C32 C 0.5901(3) 0.58544(17) 0.94429(19) 0.0678(11) Uani 1 1 d .
H32 H 0.6161 0.5590 0.9857 0.081 Uiso 1 1 calc R
C33 C 0.5439(3) 0.66075(15) 0.94397(15) 0.0508(7) Uani 1 1 d .
H33 H 0.5395 0.6857 0.9854 0.061 Uiso 1 1 calc R
C34 C 0.4740(2) 0.70875(14) 1.16066(13) 0.0363(5) Uani 1 1 d .
H34 H 0.4379 0.7004 1.1150 0.044 Uiso 1 1 calc R
C35 C 0.5262(2) 0.64629(15) 1.19926(14) 0.0424(6) Uani 1 1 d .
H35 H 0.5254 0.5956 1.1800 0.051 Uiso 1 1 calc R
C36 C 0.5794(2) 0.65793(16) 1.26576(14) 0.0441(6) Uani 1 1 d .
H36 H 0.6142 0.6151 1.2924 0.053 Uiso 1 1 calc R
C37 C 0.5817(3) 0.73152(17) 1.29313(14) 0.0470(6) Uani 1 1 d .
H37 H 0.6196 0.7398 1.3385 0.056 Uiso 1 1 calc R
C38 C 0.5290(2) 0.79384(15) 1.25494(12) 0.0384(5) Uani 1 1 d .
H38 H 0.5304 0.8444 1.2746 0.046 Uiso 1 1 calc R
C39 C 0.4741(2) 0.78335(13) 1.18824(12) 0.0304(5) Uani 1 1 d .
C40 C 0.41781(19) 0.84961(12) 1.14517(11) 0.0277(4) Uani 1 1 d .
C41 C 0.3882(2) 0.91883(13) 1.17522(12) 0.0330(5) Uani 1 1 d .
H41 H 0.4018 0.9216 1.2229 0.040 Uiso 1 1 calc R
C42 C 0.33943(18) 0.98423(13) 1.13821(12) 0.0284(4) Uani 1 1 d .
C43 C 0.30843(19) 1.05697(14) 1.17267(12) 0.0311(5) Uani 1 1 d .
C44 C 0.2998(3) 1.05967(18) 1.23973(14) 0.0473(7) Uani 1 1 d .
H44 H 0.3132 1.0136 1.2664 0.057 Uiso 1 1 calc R
C45 C 0.2716(3) 1.1297(2) 1.26862(16) 0.0595(9) Uani 1 1 d .
H45 H 0.2673 1.1314 1.3150 0.071 Uiso 1 1 calc R
C46 C 0.2501(3) 1.19617(18) 1.23035(17) 0.0538(8) Uani 1 1 d .
H46 H 0.2311 1.2437 1.2502 0.065 Uiso 1 1 calc R
C47 C 0.2562(2) 1.19389(15) 1.16330(16) 0.0456(6) Uani 1 1 d .
H47 H 0.2400 1.2397 1.1366 0.055 Uiso 1 1 calc R
C48 C 0.2858(2) 1.12478(13) 1.13444(14) 0.0362(5) Uani 1 1 d .
H48 H 0.2906 1.1238 1.0881 0.043 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 O5 71.88(5) . .
O6 Ho1 O3 135.16(5) . .
O5 Ho1 O3 150.70(5) . .
O6 Ho1 O4 152.58(5) . .
O5 Ho1 O4 80.83(5) . .
O3 Ho1 O4 71.15(5) . .
O6 Ho1 O1 94.72(6) . 3_677
O5 Ho1 O1 84.98(5) . 3_677
O3 Ho1 O1 100.73(6) . 3_677
O4 Ho1 O1 85.34(5) . 3_677
O6 Ho1 O1 73.19(6) . .
O5 Ho1 O1 135.02(5) . .
O3 Ho1 O1 72.90(5) . .
O4 Ho1 O1 131.50(5) . .
O1 Ho1 O1 70.57(6) 3_677 .
O6 Ho1 N1 71.00(6) . .
O5 Ho1 N1 123.74(6) . .
O3 Ho1 N1 69.56(6) . .
O4 Ho1 N1 125.12(6) . .
O1 Ho1 N1 138.39(5) 3_677 .
O1 Ho1 N1 67.91(5) . .
O6 Ho1 N2 87.60(6) . .
O5 Ho1 N2 74.24(6) . .
O3 Ho1 N2 93.31(6) . .
O4 Ho1 N2 82.38(6) . .
O1 Ho1 N2 157.27(5) 3_677 .
O1 Ho1 N2 131.26(5) . .
N1 Ho1 N2 63.51(6) . .
O6 Ho1 Ho1 82.50(4) . 3_677
O5 Ho1 Ho1 112.81(4) . 3_677
O3 Ho1 Ho1 85.93(4) . 3_677
O4 Ho1 Ho1 111.32(4) . 3_677
O1 Ho1 Ho1 35.96(3) 3_677 3_677
O1 Ho1 Ho1 34.61(3) . 3_677
N1 Ho1 Ho1 102.48(4) . 3_677
N2 Ho1 Ho1 165.05(4) . 3_677
C2 O1 Ho1 131.78(13) . 3_677
C2 O1 Ho1 118.76(13) . .
Ho1 O1 Ho1 109.43(5) 3_677 .
C14 O2 C17 118.5(2) . .
C25 O3 Ho1 139.81(14) . .
C27 O4 Ho1 138.16(13) . .
C40 O5 Ho1 134.27(13) . .
C42 O6 Ho1 135.92(14) . .
C9 N1 C1 119.89(19) . .
C9 N1 Ho1 123.69(14) . .
C1 N1 Ho1 116.31(14) . .
C10 N2 C11 117.3(2) . .
C10 N2 Ho1 115.80(15) . .
C11 N2 Ho1 126.57(14) . .
N1 C1 C6 121.6(2) . .
N1 C1 C2 117.60(18) . .
C6 C1 C2 120.8(2) . .
O1 C2 C3 123.9(2) . .
O1 C2 C1 119.06(18) . .
C3 C2 C1 117.02(19) . .
C2 C3 C4 121.6(2) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 122.1(2) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 119.2(2) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C7 124.1(2) . .
C5 C6 C1 119.2(2) . .
C7 C6 C1 116.6(2) . .
C8 C7 C6 120.5(2) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 119.1(2) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
N1 C9 C8 122.2(2) . .
N1 C9 C10 116.3(2) . .
C8 C9 C10 121.5(2) . .
N2 C10 C9 120.6(2) . .
N2 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C16 C11 C12 118.8(2) . .
C16 C11 N2 118.7(2) . .
C12 C11 N2 122.4(2) . .
C13 C12 C11 121.1(2) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 119.4(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
O2 C14 C15 115.8(2) . .
O2 C14 C13 125.0(2) . .
C15 C14 C13 119.2(2) . .
C16 C15 C14 120.8(2) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C11 120.7(2) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
O2 C17 C18 106.9(3) . .
O2 C17 H17A 110.3 . .
C18 C17 H17A 110.3 . .
O2 C17 H17B 110.3 . .
C18 C17 H17B 110.3 . .
H17A C17 H17B 108.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.7(3) . .
C20 C19 H19 119.6 . .
C24 C19 H19 119.6 . .
C21 C20 C19 120.3(3) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 119.8(3) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 120.4(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 120.8(3) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C19 117.9(2) . .
C23 C24 C25 123.4(2) . .
C19 C24 C25 118.4(2) . .
O3 C25 C26 123.2(2) . .
O3 C25 C24 115.2(2) . .
C26 C25 C24 121.6(2) . .
C27 C26 C25 123.3(2) . .
C27 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
O4 C27 C26 124.1(2) . .
O4 C27 C28 115.96(19) . .
C26 C27 C28 119.9(2) . .
C33 C28 C29 117.8(2) . .
C33 C28 C27 119.3(2) . .
C29 C28 C27 123.0(2) . .
C30 C29 C28 120.9(3) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 120.6(3) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C30 C31 C32 119.8(3) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C31 C32 C33 120.1(3) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C28 C33 C32 120.8(3) . .
C28 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 C39 120.7(2) . .
C35 C34 H34 119.7 . .
C39 C34 H34 119.7 . .
C36 C35 C34 120.0(2) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C37 C36 C35 119.8(2) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C36 C37 C38 120.3(3) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C39 120.9(2) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C38 C39 C34 118.3(2) . .
C38 C39 C40 122.3(2) . .
C34 C39 C40 119.4(2) . .
O5 C40 C41 124.0(2) . .
O5 C40 C39 116.21(19) . .
C41 C40 C39 119.8(2) . .
C40 C41 C42 123.0(2) . .
C40 C41 H41 118.5 . .
C42 C41 H41 118.5 . .
O6 C42 C41 123.7(2) . .
O6 C42 C43 115.19(19) . .
C41 C42 C43 121.1(2) . .
C44 C43 C48 118.7(2) . .
C44 C43 C42 123.5(2) . .
C48 C43 C42 117.8(2) . .
C43 C44 C45 120.4(3) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
C46 C45 C44 120.3(3) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 119.9(3) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 C48 120.2(3) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C47 C48 C43 120.6(3) . .
C47 C48 H48 119.7 . .
C43 C48 H48 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O6 2.2996(16) .
Ho1 O5 2.3011(15) .
Ho1 O3 2.3024(16) .
Ho1 O4 2.3136(14) .
Ho1 O1 2.3138(14) 3_677
Ho1 O1 2.3918(14) .
Ho1 N1 2.4621(17) .
Ho1 N2 2.6622(19) .
Ho1 Ho1 3.8415(3) 3_677
O1 C2 1.332(2) .
O1 Ho1 2.3138(14) 3_677
O2 C14 1.366(3) .
O2 C17 1.432(3) .
O3 C25 1.260(3) .
O4 C27 1.276(3) .
O5 C40 1.274(3) .
O6 C42 1.260(3) .
N1 C9 1.324(3) .
N1 C1 1.351(3) .
N2 C10 1.280(3) .
N2 C11 1.436(3) .
C1 C6 1.432(3) .
C1 C2 1.438(3) .
C2 C3 1.382(3) .
C3 C4 1.403(3) .
C3 H3 0.9500 .
C4 C5 1.368(3) .
C4 H4 0.9500 .
C5 C6 1.406(3) .
C5 H5 0.9500 .
C6 C7 1.413(3) .
C7 C8 1.361(4) .
C7 H7 0.9500 .
C8 C9 1.408(3) .
C8 H8 0.9500 .
C9 C10 1.462(3) .
C10 H10 0.9500 .
C11 C16 1.382(3) .
C11 C12 1.393(4) .
C12 C13 1.390(4) .
C12 H12 0.9500 .
C13 C14 1.395(4) .
C13 H13 0.9500 .
C14 C15 1.394(4) .
C15 C16 1.376(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.508(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.386(4) .
C19 C24 1.394(4) .
C19 H19 0.9500 .
C20 C21 1.359(5) .
C20 H20 0.9500 .
C21 C22 1.366(5) .
C21 H21 0.9500 .
C22 C23 1.389(4) .
C22 H22 0.9500 .
C23 C24 1.373(4) .
C23 H23 0.9500 .
C24 C25 1.500(3) .
C25 C26 1.395(3) .
C26 C27 1.388(3) .
C26 H26 0.9500 .
C27 C28 1.502(3) .
C28 C33 1.384(4) .
C28 C29 1.392(4) .
C29 C30 1.383(4) .
C29 H29 0.9500 .
C30 C31 1.358(5) .
C30 H30 0.9500 .
C31 C32 1.377(5) .
C31 H31 0.9500 .
C32 C33 1.391(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.390(3) .
C34 C39 1.392(3) .
C34 H34 0.9500 .
C35 C36 1.384(4) .
C35 H35 0.9500 .
C36 C37 1.372(4) .
C36 H36 0.9500 .
C37 C38 1.386(3) .
C37 H37 0.9500 .
C38 C39 1.390(3) .
C38 H38 0.9500 .
C39 C40 1.499(3) .
C40 C41 1.401(3) .
C41 C42 1.402(3) .
C41 H41 0.9500 .
C42 C43 1.500(3) .
C43 C44 1.381(4) .
C43 C48 1.391(3) .
C44 C45 1.397(4) .
C44 H44 0.9500 .
C45 C46 1.370(5) .
C45 H45 0.9500 .
C46 C47 1.373(4) .
C46 H46 0.9500 .
C47 C48 1.387(3) .
C47 H47 0.9500 .
C48 H48 0.9500 .
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 C2 -80.34(15) . .
O5 Ho1 O1 C2 -120.71(15) . .
O3 Ho1 O1 C2 69.88(15) . .
O4 Ho1 O1 C2 113.53(15) . .
O1 Ho1 O1 C2 178.25(19) 3_677 .
N1 Ho1 O1 C2 -4.49(14) . .
N2 Ho1 O1 C2 -9.20(18) . .
Ho1 Ho1 O1 C2 178.25(19) 3_677 .
O6 Ho1 O1 Ho1 101.41(7) . 3_677
O5 Ho1 O1 Ho1 61.04(10) . 3_677
O3 Ho1 O1 Ho1 -108.37(7) . 3_677
O4 Ho1 O1 Ho1 -64.71(9) . 3_677
O1 Ho1 O1 Ho1 0.0 3_677 3_677
N1 Ho1 O1 Ho1 177.26(8) . 3_677
N2 Ho1 O1 Ho1 172.55(6) . 3_677
O6 Ho1 O3 C25 -165.1(2) . .
O5 Ho1 O3 C25 -12.1(3) . .
O4 Ho1 O3 C25 5.6(2) . .
O1 Ho1 O3 C25 86.9(2) 3_677 .
O1 Ho1 O3 C25 152.5(2) . .
N1 Ho1 O3 C25 -135.3(2) . .
N2 Ho1 O3 C25 -75.2(2) . .
Ho1 Ho1 O3 C25 119.8(2) 3_677 .
O6 Ho1 O4 C27 162.45(18) . .
O5 Ho1 O4 C27 168.1(2) . .
O3 Ho1 O4 C27 -3.3(2) . .
O1 Ho1 O4 C27 -106.3(2) 3_677 .
O1 Ho1 O4 C27 -47.5(2) . .
N1 Ho1 O4 C27 43.0(2) . .
N2 Ho1 O4 C27 92.9(2) . .
Ho1 Ho1 O4 C27 -80.9(2) 3_677 .
O6 Ho1 O5 C40 -28.20(19) . .
O3 Ho1 O5 C40 171.48(17) . .
O4 Ho1 O5 C40 154.5(2) . .
O1 Ho1 O5 C40 68.44(19) 3_677 .
O1 Ho1 O5 C40 12.5(2) . .
N1 Ho1 O5 C40 -79.1(2) . .
N2 Ho1 O5 C40 -120.9(2) . .
Ho1 Ho1 O5 C40 45.1(2) 3_677 .
O5 Ho1 O6 C42 25.6(2) . .
O3 Ho1 O6 C42 -167.96(19) . .
O4 Ho1 O6 C42 31.4(3) . .
O1 Ho1 O6 C42 -57.6(2) 3_677 .
O1 Ho1 O6 C42 -125.6(2) . .
N1 Ho1 O6 C42 162.5(2) . .
N2 Ho1 O6 C42 99.8(2) . .
Ho1 Ho1 O6 C42 -91.5(2) 3_677 .
O6 Ho1 N1 C9 -99.64(19) . .
O5 Ho1 N1 C9 -48.4(2) . .
O3 Ho1 N1 C9 102.13(19) . .
O4 Ho1 N1 C9 55.3(2) . .
O1 Ho1 N1 C9 -174.78(17) 3_677 .
O1 Ho1 N1 C9 -178.7(2) . .
N2 Ho1 N1 C9 -2.63(18) . .
Ho1 Ho1 N1 C9 -177.08(18) 3_677 .
O6 Ho1 N1 C1 84.27(16) . .
O5 Ho1 N1 C1 135.55(14) . .
O3 Ho1 N1 C1 -73.96(15) . .
O4 Ho1 N1 C1 -120.83(15) . .
O1 Ho1 N1 C1 9.1(2) 3_677 .
O1 Ho1 N1 C1 5.24(14) . .
N2 Ho1 N1 C1 -178.71(17) . .
Ho1 Ho1 N1 C1 6.83(16) 3_677 .
O6 Ho1 N2 C10 70.49(18) . .
O5 Ho1 N2 C10 142.34(18) . .
O3 Ho1 N2 C10 -64.62(18) . .
O4 Ho1 N2 C10 -135.09(18) . .
O1 Ho1 N2 C10 167.00(17) 3_677 .
O1 Ho1 N2 C10 5.4(2) . .
N1 Ho1 N2 C10 0.57(17) . .
Ho1 Ho1 N2 C10 22.0(3) 3_677 .
O6 Ho1 N2 C11 -103.24(18) . .
O5 Ho1 N2 C11 -31.40(17) . .
O3 Ho1 N2 C11 121.64(17) . .
O4 Ho1 N2 C11 51.17(17) . .
O1 Ho1 N2 C11 -6.7(3) 3_677 .
O1 Ho1 N2 C11 -168.30(16) . .
N1 Ho1 N2 C11 -173.17(19) . .
Ho1 Ho1 N2 C11 -151.71(14) 3_677 .
C9 N1 C1 C6 -1.8(3) . .
Ho1 N1 C1 C6 174.49(17) . .
C9 N1 C1 C2 178.1(2) . .
Ho1 N1 C1 C2 -5.7(3) . .
Ho1 O1 C2 C3 1.3(3) 3_677 .
Ho1 O1 C2 C3 -176.44(17) . .
Ho1 O1 C2 C1 -178.74(14) 3_677 .
Ho1 O1 C2 C1 3.5(3) . .
N1 C1 C2 O1 1.6(3) . .
C6 C1 C2 O1 -178.5(2) . .
N1 C1 C2 C3 -178.5(2) . .
C6 C1 C2 C3 1.4(3) . .
O1 C2 C3 C4 176.8(2) . .
C1 C2 C3 C4 -3.1(3) . .
C2 C3 C4 C5 1.9(4) . .
C3 C4 C5 C6 1.2(4) . .
C4 C5 C6 C7 176.6(3) . .
C4 C5 C6 C1 -2.7(4) . .
N1 C1 C6 C5 -178.7(2) . .
C2 C1 C6 C5 1.5(3) . .
N1 C1 C6 C7 2.0(3) . .
C2 C1 C6 C7 -177.9(2) . .
C5 C6 C7 C8 -179.8(3) . .
C1 C6 C7 C8 -0.5(4) . .
C6 C7 C8 C9 -1.1(5) . .
C1 N1 C9 C8 0.0(4) . .
Ho1 N1 C9 C8 -175.9(2) . .
C1 N1 C9 C10 -179.8(2) . .
Ho1 N1 C9 C10 4.2(3) . .
C7 C8 C9 N1 1.4(4) . .
C7 C8 C9 C10 -178.8(3) . .
C11 N2 C10 C9 175.6(2) . .
Ho1 N2 C10 C9 1.2(3) . .
N1 C9 C10 N2 -3.5(4) . .
C8 C9 C10 N2 176.6(3) . .
C10 N2 C11 C16 148.2(2) . .
Ho1 N2 C11 C16 -38.2(3) . .
C10 N2 C11 C12 -34.8(3) . .
Ho1 N2 C11 C12 138.9(2) . .
C16 C11 C12 C13 -0.6(4) . .
N2 C11 C12 C13 -177.7(2) . .
C11 C12 C13 C14 -0.7(5) . .
C17 O2 C14 C15 -176.1(2) . .
C17 O2 C14 C13 4.7(4) . .
C12 C13 C14 O2 -179.4(3) . .
C12 C13 C14 C15 1.4(4) . .
O2 C14 C15 C16 180.0(2) . .
C13 C14 C15 C16 -0.8(4) . .
C14 C15 C16 C11 -0.6(4) . .
C12 C11 C16 C15 1.3(4) . .
N2 C11 C16 C15 178.4(2) . .
C14 O2 C17 C18 178.9(3) . .
C24 C19 C20 C21 1.0(5) . .
C19 C20 C21 C22 -1.4(5) . .
C20 C21 C22 C23 0.3(5) . .
C21 C22 C23 C24 1.3(5) . .
C22 C23 C24 C19 -1.7(4) . .
C22 C23 C24 C25 173.2(3) . .
C20 C19 C24 C23 0.6(4) . .
C20 C19 C24 C25 -174.5(3) . .
Ho1 O3 C25 C26 -5.5(4) . .
Ho1 O3 C25 C24 172.99(16) . .
C23 C24 C25 O3 -170.5(2) . .
C19 C24 C25 O3 4.4(3) . .
C23 C24 C25 C26 8.0(4) . .
C19 C24 C25 C26 -177.2(2) . .
O3 C25 C26 C27 0.2(4) . .
C24 C25 C26 C27 -178.1(2) . .
Ho1 O4 C27 C26 1.1(3) . .
Ho1 O4 C27 C28 -178.98(14) . .
C25 C26 C27 O4 1.7(4) . .
C25 C26 C27 C28 -178.2(2) . .
O4 C27 C28 C33 -4.4(3) . .
C26 C27 C28 C33 175.5(2) . .
O4 C27 C28 C29 175.7(2) . .
C26 C27 C28 C29 -4.4(3) . .
C33 C28 C29 C30 -0.3(4) . .
C27 C28 C29 C30 179.7(3) . .
C28 C29 C30 C31 -0.4(5) . .
C29 C30 C31 C32 1.3(5) . .
C30 C31 C32 C33 -1.5(6) . .
C29 C28 C33 C32 0.0(5) . .
C27 C28 C33 C32 -179.9(3) . .
C31 C32 C33 C28 0.8(6) . .
C39 C34 C35 C36 -0.3(4) . .
C34 C35 C36 C37 -0.8(4) . .
C35 C36 C37 C38 1.3(4) . .
C36 C37 C38 C39 -0.7(4) . .
C37 C38 C39 C34 -0.4(4) . .
C37 C38 C39 C40 -179.1(2) . .
C35 C34 C39 C38 0.8(4) . .
C35 C34 C39 C40 179.6(2) . .
Ho1 O5 C40 C41 25.0(3) . .
Ho1 O5 C40 C39 -155.07(15) . .
C38 C39 C40 O5 161.5(2) . .
C34 C39 C40 O5 -17.1(3) . .
C38 C39 C40 C41 -18.5(3) . .
C34 C39 C40 C41 162.8(2) . .
O5 C40 C41 C42 -2.5(4) . .
C39 C40 C41 C42 177.6(2) . .
Ho1 O6 C42 C41 -19.0(3) . .
Ho1 O6 C42 C43 160.76(15) . .
C40 C41 C42 O6 -0.6(4) . .
C40 C41 C42 C43 179.6(2) . .
O6 C42 C43 C44 165.3(2) . .
C41 C42 C43 C44 -14.9(3) . .
O6 C42 C43 C48 -13.8(3) . .
C41 C42 C43 C48 166.0(2) . .
C48 C43 C44 C45 -1.5(4) . .
C42 C43 C44 C45 179.4(3) . .
C43 C44 C45 C46 1.2(5) . .
C44 C45 C46 C47 0.1(5) . .
C45 C46 C47 C48 -1.0(5) . .
C46 C47 C48 C43 0.7(4) . .
C44 C43 C48 C47 0.6(4) . .
C42 C43 C48 C47 179.7(2) . .
