#------------------------------------------------------------------------------
#$Date: 2022-08-31 01:56:31 +0300 (Wed, 31 Aug 2022) $
#$Revision: 277471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711091.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_7711091
loop_
_publ_author_name
'Wang, Wen-Min'
'Xin, Xiao-Yan'
'Qiao, Na'
'Wu, Zhi-Lei'
'Li, Ling'
'Zou, Ji-Yong'
_publ_section_title
;
 Self-assembly of octanuclear Ln(iii)-based clusters: their large
 magnetocaloric effects and highly efficient conversion of CO2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01892F
_journal_year                    2022
_chemical_formula_moiety         'C72 H96 Ho8 N6 O32'
_chemical_formula_sum            'C72 H96 Ho8 N6 O32'
_chemical_formula_weight         2876.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.801(3)
_cell_angle_beta                 103.492(3)
_cell_angle_gamma                115.024(3)
_cell_formula_units_Z            1
_cell_length_a                   12.9326(10)
_cell_length_b                   14.4547(10)
_cell_length_c                   14.5989(10)
_cell_measurement_reflns_used    8510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.28
_cell_volume                     2257.8(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52556
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.277
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.000
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7168.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_description       block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+3.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6310
_reflns_number_total             9176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01892f2.cif
_cod_data_source_block           3
_cod_database_code               7711091
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.401
_shelx_estimated_absorpt_t_min   0.213
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C34, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C1(H1A,H1B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C25(H25), C6(H6), C15(H15), C4(H4), C12(H12), C9(H9),
 C11(H11), C20(H20)
4.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C22(H22A,
 H22B,H22C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.70484(4) 0.59669(3) 0.15826(3) 0.03847(10) Uani 1 1 d . . . . .
Ho3 Ho 0.38433(4) 0.46639(3) 0.13868(3) 0.03896(11) Uani 1 1 d . . . . .
Ho4 Ho 0.50501(4) 0.68537(3) 0.01190(3) 0.03899(11) Uani 1 1 d . . . . .
Ho2 Ho 0.59427(4) 0.37972(3) 0.25487(3) 0.04044(11) Uani 1 1 d . . . . .
O15 O 0.5420(5) 0.4432(4) 0.1277(4) 0.0369(13) Uani 1 1 d . . . . .
O16 O 0.3239(5) 0.3414(4) -0.0233(4) 0.0389(13) Uani 1 1 d . . . . .
O14 O 0.5440(5) 0.6365(5) 0.1568(4) 0.0397(13) Uani 1 1 d . . . . .
O8 O 0.1823(5) 0.3670(5) 0.1183(4) 0.0442(14) Uani 1 1 d . . . . .
O13 O 0.4411(5) 0.7432(5) -0.1107(4) 0.0413(14) Uani 1 1 d . . . . .
O12 O 0.7698(6) 0.5131(5) 0.2548(4) 0.0454(14) Uani 1 1 d . U . . .
O5 O 0.9021(6) 0.7266(5) 0.1817(4) 0.0504(16) Uani 1 1 d . . . . .
O10 O 0.4939(6) 0.2601(5) 0.3309(4) 0.0480(15) Uani 1 1 d . . . . .
O9 O 0.3519(6) 0.2926(5) 0.1581(4) 0.0441(14) Uani 1 1 d . . . . .
O4 O 0.7746(6) 0.7248(5) 0.3139(4) 0.0488(15) Uani 1 1 d . . . . .
O1 O 0.3156(5) 0.5324(4) -0.0130(4) 0.0392(13) Uani 1 1 d . . . . .
O2 O 0.2742(6) 0.5882(5) 0.1456(4) 0.0439(14) Uani 1 1 d . . . . .
O7 O 0.6788(6) 0.8522(5) 0.0981(5) 0.0495(15) Uani 1 1 d . . . . .
O6 O 0.4455(6) 0.7876(5) 0.1071(5) 0.0482(15) Uani 1 1 d . . . . .
N1 N 0.4005(7) 0.5944(6) 0.3100(5) 0.0438(18) Uani 1 1 d . . . . .
O11 O 0.7271(6) 0.3255(5) 0.3304(4) 0.0500(16) Uani 1 1 d . . . . .
N3 N 0.6875(7) 0.5072(6) 0.4465(5) 0.0463(18) Uani 1 1 d . . . . .
C24 C 0.1058(8) 0.2663(8) 0.0934(7) 0.047(2) Uani 1 1 d . U . . .
N2 N 0.4832(7) 0.6137(6) 0.4010(5) 0.0459(18) Uani 1 1 d . . . . .
C10 C 0.7623(9) 0.6441(8) 0.6421(7) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.789334 0.691837 0.708554 0.062 Uiso 1 1 calc R . . . .
O3 O 0.5100(5) 0.4879(5) 0.2986(4) 0.0433(14) Uani 1 1 d . . . . .
C3 C 0.1239(9) 0.6228(8) 0.0915(7) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.061580 0.629681 0.049071 0.059 Uiso 1 1 calc R . . . .
C7 C 0.5372(9) 0.5550(8) 0.3857(6) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.2517(9) 0.6299(7) 0.2278(6) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.1367(9) 0.1848(8) 0.0888(7) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.070875 0.112025 0.059955 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3315(9) 0.6369(8) 0.3188(7) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.333614 0.671159 0.382634 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6342(9) 0.5673(7) 0.4709(6) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.9785(10) 0.8515(9) 0.3445(8) 0.062(3) Uani 1 1 d . . . . .
H15 H 1.049508 0.914354 0.393533 0.074 Uiso 1 1 calc R . . . .
C35 C 0.4346(9) 0.8401(8) -0.0988(7) 0.050(2) Uani 1 1 d . U . . .
H35A H 0.449601 0.866520 -0.154438 0.060 Uiso 1 1 calc R . . . .
H35B H 0.498641 0.896971 -0.034985 0.060 Uiso 1 1 calc R . . . .
C26 C 0.2548(9) 0.1985(7) 0.1224(6) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.7109(9) 0.9346(8) 0.1732(7) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.5004(10) 0.8789(8) 0.1746(7) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.1624(9) 0.6527(8) 0.2000(7) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.130261 0.682396 0.242325 0.058 Uiso 1 1 calc R . . . .
C36 C 0.3094(9) 0.8194(9) -0.0983(7) 0.056(3) Uani 1 1 d . U . . .
H36A H 0.246270 0.763682 -0.161870 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.305822 0.886836 -0.090066 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.295246 0.794165 -0.042636 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.2718(9) 0.1016(7) 0.1169(7) 0.051(2) Uani 1 1 d . . . . .
H27A H 0.309448 0.092382 0.067272 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.192107 0.036537 0.097141 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.324960 0.112494 0.182790 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.7789(9) 0.5187(8) 0.5211(6) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.819958 0.479778 0.506021 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1928(8) 0.5837(8) 0.0625(7) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.8908(8) 0.5623(8) 0.3236(7) 0.051(2) Uani 1 1 d . U . . .
H33A H 0.888352 0.567295 0.391639 0.061 Uiso 1 1 calc R . . . .
H33B H 0.936885 0.637356 0.324063 0.061 Uiso 1 1 calc R . . . .
C1 C 0.2079(9) 0.5429(8) -0.0309(7) 0.051(2) Uani 1 1 d . U . . .
H1A H 0.135241 0.471184 -0.072647 0.061 Uiso 1 1 calc R . . . .
H1B H 0.213124 0.593362 -0.068668 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6668(10) 0.6341(8) 0.5667(7) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.624667 0.672356 0.580567 0.061 Uiso 1 1 calc R . . . .
C11 C 0.8178(10) 0.5844(8) 0.6201(7) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.881465 0.587827 0.671346 0.069 Uiso 1 1 calc R . . . .
C14 C 0.8770(11) 0.8035(8) 0.3715(8) 0.060(3) Uani 1 1 d . . . . .
C29 C 0.5166(10) 0.2056(9) 0.3832(7) 0.054(3) Uani 1 1 d . . . . .
C31 C 0.7307(10) 0.2678(7) 0.3849(7) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.9830(9) 0.8134(9) 0.2504(8) 0.056(3) Uani 1 1 d . . . . .
C30 C 0.6315(9) 0.2096(8) 0.4116(6) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.663268 0.234940 0.485837 0.060 Uiso 1 1 calc R . . . .
H30B H 0.613009 0.133052 0.388785 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6260(10) 0.9498(8) 0.2110(8) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.657544 1.014203 0.266252 0.070 Uiso 1 1 calc R . . . .
C34 C 0.9574(10) 0.5044(9) 0.3019(8) 0.066(3) Uani 1 1 d . U . . .
H34A H 0.957614 0.496334 0.233654 0.098 Uiso 1 1 calc GR . . . .
H34B H 0.917044 0.432367 0.307681 0.098 Uiso 1 1 calc GR . . . .
H34C H 1.041823 0.545995 0.349947 0.098 Uiso 1 1 calc GR . . . .
C23 C -0.0261(9) 0.2350(9) 0.0714(8) 0.061(3) Uani 1 1 d . U . . .
H23A H -0.031529 0.292787 0.115034 0.091 Uiso 1 1 calc GR . . . .
H23B H -0.068415 0.167135 0.083833 0.091 Uiso 1 1 calc GR . . . .
H23C H -0.064409 0.224807 0.001097 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.4202(10) 0.1413(8) 0.4200(8) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.421105 0.190127 0.478056 0.092 Uiso 1 1 calc GR . . . .
H28B H 0.436714 0.086557 0.439695 0.092 Uiso 1 1 calc GR . . . .
H28C H 0.339798 0.105031 0.366417 0.092 Uiso 1 1 calc GR . . . .
C32 C 0.8457(10) 0.2622(9) 0.4171(8) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.865343 0.240862 0.358206 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.834305 0.208487 0.450814 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.912816 0.333703 0.463545 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.4220(11) 0.9150(9) 0.2156(9) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.347378 0.894187 0.160601 0.102 Uiso 1 1 calc GR . . . .
H18B H 0.467436 0.994210 0.248554 0.102 Uiso 1 1 calc GR . . . .
H18C H 0.400152 0.880256 0.264398 0.102 Uiso 1 1 calc GR . . . .
C22 C 0.8430(9) 1.0155(8) 0.2190(8) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.886721 0.986128 0.257074 0.096 Uiso 1 1 calc GR . . . .
H22B H 0.855010 1.082448 0.264235 0.096 Uiso 1 1 calc GR . . . .
H22C H 0.874882 1.031444 0.166128 0.096 Uiso 1 1 calc GR . . . .
C17 C 1.0921(10) 0.8838(9) 0.2266(9) 0.078(3) Uani 1 1 d . . . . .
H17A H 1.122394 0.838697 0.195622 0.117 Uiso 1 1 calc GR . . . .
H17B H 1.157105 0.940799 0.288714 0.117 Uiso 1 1 calc GR . . . .
H17C H 1.067260 0.917205 0.180195 0.117 Uiso 1 1 calc GR . . . .
C13 C 0.8866(13) 0.8451(10) 0.4798(8) 0.092(4) Uani 1 1 d . . . . .
H13A H 0.832303 0.875749 0.482119 0.137 Uiso 1 1 calc GR . . . .
H13B H 0.971190 0.901380 0.521055 0.137 Uiso 1 1 calc GR . . . .
H13C H 0.862582 0.784722 0.505680 0.137 Uiso 1 1 calc GR . . . .
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
_geom_angle_publ_flag
Ho3 Ho1 Ho4 63.774(12) . . ?
Ho3 Ho1 Ho4 60.911(12) . 2_665 ?
Ho4 Ho1 Ho4 89.466(14) 2_665 . ?
Ho2 Ho1 Ho3 60.713(11) . . ?
Ho2 Ho1 Ho4 59.181(12) . 2_665 ?
Ho2 Ho1 Ho4 124.199(15) . . ?
O15 Ho1 Ho3 34.44(14) . . ?
O15 Ho1 Ho4 89.30(14) . . ?
O15 Ho1 Ho4 33.48(13) . 2_665 ?
O15 Ho1 Ho2 38.67(13) . . ?
O15 Ho1 O16 109.35(19) . 2_665 ?
O15 Ho1 O14 73.30(19) . . ?
O15 Ho1 O12 74.8(2) . . ?
O15 Ho1 O5 163.1(2) . . ?
O15 Ho1 O4 114.9(2) . . ?
O15 Ho1 O1 72.99(19) . 2_665 ?
O16 Ho1 Ho3 96.32(14) 2_665 . ?
O16 Ho1 Ho4 37.24(13) 2_665 . ?
O16 Ho1 Ho4 90.07(14) 2_665 2_665 ?
O16 Ho1 Ho2 147.38(14) 2_665 . ?
O16 Ho1 O14 74.53(17) 2_665 . ?
O16 Ho1 O1 71.90(18) 2_665 2_665 ?
O14 Ho1 Ho3 39.12(13) . . ?
O14 Ho1 Ho4 37.45(11) . . ?
O14 Ho1 Ho4 93.41(14) . 2_665 ?
O14 Ho1 Ho2 95.21(12) . . ?
O14 Ho1 O1 119.9(2) . 2_665 ?
O12 Ho1 Ho3 98.07(15) . . ?
O12 Ho1 Ho4 82.10(16) . 2_665 ?
O12 Ho1 Ho4 161.79(15) . . ?
O12 Ho1 Ho2 38.02(15) . . ?
O12 Ho1 O16 157.61(19) . 2_665 ?
O12 Ho1 O14 126.65(18) . . ?
O12 Ho1 O5 94.0(2) . . ?
O12 Ho1 O4 81.1(2) . . ?
O12 Ho1 O1 89.08(19) . 2_665 ?
O5 Ho1 Ho3 162.45(16) . . ?
O5 Ho1 Ho4 133.92(16) . 2_665 ?
O5 Ho1 Ho4 103.42(15) . . ?
O5 Ho1 Ho2 131.97(14) . . ?
O5 Ho1 O16 76.4(2) . 2_665 ?
O5 Ho1 O14 123.5(2) . . ?
O5 Ho1 O1 94.6(2) . 2_665 ?
O4 Ho1 Ho3 94.55(16) . . ?
O4 Ho1 Ho4 147.72(15) . 2_665 ?
O4 Ho1 Ho4 98.22(15) . . ?
O4 Ho1 Ho2 91.33(14) . . ?
O4 Ho1 O16 114.8(2) . 2_665 ?
O4 Ho1 O14 75.2(2) . . ?
O4 Ho1 O5 74.7(2) . . ?
O4 Ho1 O1 164.8(2) . 2_665 ?
O1 Ho1 Ho3 98.25(14) 2_665 . ?
O1 Ho1 Ho4 39.70(13) 2_665 2_665 ?
O1 Ho1 Ho4 94.71(13) 2_665 . ?
O1 Ho1 Ho2 87.89(12) 2_665 . ?
Ho1 Ho3 Ho4 59.684(12) . 2_665 ?
Ho2 Ho3 Ho1 58.514(12) . . ?
Ho2 Ho3 Ho4 58.077(11) . 2_665 ?
O15 Ho3 Ho1 33.48(14) . . ?
O15 Ho3 Ho4 33.03(14) . 2_665 ?
O15 Ho3 Ho2 37.30(12) . . ?
O15 Ho3 O16 71.22(19) . . ?
O15 Ho3 O14 72.71(19) . . ?
O15 Ho3 O8 140.4(2) . . ?
O15 Ho3 O9 70.48(19) . . ?
O15 Ho3 O1 107.61(16) . . ?
O15 Ho3 O2 150.94(18) . . ?
O15 Ho3 N1 121.1(2) . . ?
O15 Ho3 O3 68.96(18) . . ?
O16 Ho3 Ho1 91.13(13) . . ?
O16 Ho3 Ho4 38.52(13) . 2_665 ?
O16 Ho3 Ho2 92.51(13) . . ?
O16 Ho3 O9 72.53(17) . . ?
O16 Ho3 O1 66.14(17) . . ?
O16 Ho3 O2 114.83(18) . . ?
O16 Ho3 N1 167.5(2) . . ?
O16 Ho3 O3 130.31(19) . . ?
O14 Ho3 Ho1 39.49(13) . . ?
O14 Ho3 Ho4 92.59(13) . 2_665 ?
O14 Ho3 Ho2 93.47(13) . . ?
O14 Ho3 O16 108.87(18) . . ?
O14 Ho3 O9 140.30(19) . . ?
O14 Ho3 O1 69.78(18) . . ?
O14 Ho3 O2 78.64(18) . . ?
O14 Ho3 N1 78.8(2) . . ?
O14 Ho3 O3 86.31(19) . . ?
O8 Ho3 Ho1 173.70(15) . . ?
O8 Ho3 Ho4 114.25(15) . 2_665 ?
O8 Ho3 Ho2 117.54(14) . . ?
O8 Ho3 O16 84.0(2) . . ?
O8 Ho3 O14 146.31(19) . . ?
O8 Ho3 O9 72.8(2) . . ?
O8 Ho3 O1 88.89(18) . . ?
O8 Ho3 O2 67.76(19) . . ?
O8 Ho3 N1 84.3(2) . . ?
O8 Ho3 O3 109.36(19) . . ?
O9 Ho3 Ho1 101.92(14) . . ?
O9 Ho3 Ho4 63.28(12) . 2_665 ?
O9 Ho3 Ho2 47.41(14) . . ?
O9 Ho3 O1 136.24(18) . . ?
O9 Ho3 O2 138.42(18) . . ?
O9 Ho3 N1 108.21(18) . . ?
O1 Ho3 Ho1 92.83(12) . . ?
O1 Ho3 Ho4 91.02(11) . 2_665 ?
O1 Ho3 Ho2 144.86(11) . . ?
O2 Ho3 Ho1 118.13(13) . . ?
O2 Ho3 Ho4 147.34(11) . 2_665 ?
O2 Ho3 Ho2 152.66(12) . . ?
O2 Ho3 O1 56.38(15) . . ?
O2 Ho3 N1 55.99(19) . . ?
N1 Ho3 Ho1 100.79(16) . . ?
N1 Ho3 Ho4 153.33(16) . 2_665 ?
N1 Ho3 Ho2 96.93(15) . . ?
N1 Ho3 O1 109.07(18) . . ?
O3 Ho3 Ho1 70.87(13) . . ?
O3 Ho3 Ho4 96.00(13) . 2_665 ?
O3 Ho3 Ho2 38.34(13) . . ?
O3 Ho3 O9 67.0(2) . . ?
O3 Ho3 O1 155.39(19) . . ?
O3 Ho3 O2 114.49(18) . . ?
O3 Ho3 N1 58.6(2) . . ?
Ho1 Ho4 Ho1 90.534(14) 2_665 . ?
Ho1 Ho4 Ho3 59.407(12) 2_665 2_665 ?
Ho1 Ho4 Ho3 63.611(12) 2_665 . ?
Ho1 Ho4 Ho3 56.780(11) . . ?
Ho3 Ho4 Ho1 64.779(11) 2_665 . ?
Ho3 Ho4 Ho3 93.536(13) 2_665 . ?
Ho2 Ho4 Ho1 59.101(12) 2_665 2_665 ?
Ho2 Ho4 Ho1 124.831(14) 2_665 . ?
Ho2 Ho4 Ho3 122.627(15) 2_665 . ?
Ho2 Ho4 Ho3 60.155(11) 2_665 2_665 ?
O15 Ho4 Ho1 32.97(13) 2_665 2_665 ?
O15 Ho4 Ho1 90.20(14) 2_665 . ?
O15 Ho4 Ho3 90.49(13) 2_665 . ?
O15 Ho4 Ho3 33.45(14) 2_665 2_665 ?
O15 Ho4 Ho2 38.82(13) 2_665 2_665 ?
O15 Ho4 O16 71.68(19) 2_665 2_665 ?
O15 Ho4 O14 112.83(19) 2_665 . ?
O15 Ho4 O13 76.29(19) 2_665 . ?
O15 Ho4 O1 72.69(18) 2_665 . ?
O15 Ho4 O7 130.3(2) 2_665 . ?
O15 Ho4 O6 148.6(2) 2_665 . ?
O16 Ho4 Ho1 36.57(12) 2_665 . ?
O16 Ho4 Ho1 90.92(14) 2_665 2_665 ?
O16 Ho4 Ho3 89.09(12) 2_665 . ?
O16 Ho4 Ho3 38.57(13) 2_665 2_665 ?
O16 Ho4 Ho2 94.53(12) 2_665 2_665 ?
O16 Ho4 O1 117.57(18) 2_665 . ?
O14 Ho4 Ho1 37.48(13) . . ?
O14 Ho4 Ho1 94.26(14) . 2_665 ?
O14 Ho4 Ho3 33.76(14) . . ?
O14 Ho4 Ho3 98.45(13) . 2_665 ?
O14 Ho4 Ho2 151.29(14) . 2_665 ?
O14 Ho4 O16 73.89(17) . 2_665 ?
O14 Ho4 O1 75.16(19) . . ?
O13 Ho4 Ho1 89.05(15) . 2_665 ?
O13 Ho4 Ho1 155.33(14) . . ?
O13 Ho4 Ho3 142.05(15) . . ?
O13 Ho4 Ho3 94.14(14) . 2_665 ?
O13 Ho4 Ho2 37.62(14) . 2_665 ?
O13 Ho4 O16 118.77(18) . 2_665 ?
O13 Ho4 O14 166.92(18) . . ?
O13 Ho4 O1 99.8(2) . . ?
O13 Ho4 O7 92.2(2) . . ?
O13 Ho4 O6 85.4(2) . . ?
O1 Ho4 Ho1 95.56(13) . . ?
O1 Ho4 Ho1 39.91(12) . 2_665 ?
O1 Ho4 Ho3 42.31(13) . . ?
O1 Ho4 Ho3 96.99(12) . 2_665 ?
O1 Ho4 Ho2 87.98(12) . 2_665 ?
O7 Ho4 Ho1 80.82(15) . . ?
O7 Ho4 Ho1 161.76(15) . 2_665 ?
O7 Ho4 Ho3 122.18(14) . . ?
O7 Ho4 Ho3 102.35(15) . 2_665 ?
O7 Ho4 Ho2 113.34(14) . 2_665 ?
O7 Ho4 O16 72.6(2) . 2_665 ?
O7 Ho4 O14 88.6(2) . . ?
O7 Ho4 O1 156.40(19) . . ?
O7 Ho4 O6 74.8(2) . . ?
O6 Ho4 Ho1 115.02(15) . . ?
O6 Ho4 Ho1 123.43(16) . 2_665 ?
O6 Ho4 Ho3 177.08(16) . 2_665 ?
O6 Ho4 Ho3 88.61(14) . . ?
O6 Ho4 Ho2 120.15(15) . 2_665 ?
O6 Ho4 O16 139.6(2) . 2_665 ?
O6 Ho4 O14 82.25(19) . . ?
O6 Ho4 O1 85.9(2) . . ?
Ho1 Ho2 Ho3 60.773(12) . . ?
Ho1 Ho2 Ho4 61.719(11) . 2_665 ?
Ho4 Ho2 Ho3 61.769(11) 2_665 . ?
O15 Ho2 Ho1 35.98(14) . . ?
O15 Ho2 Ho3 35.74(12) . . ?
O15 Ho2 Ho4 36.69(13) . 2_665 ?
O15 Ho2 O10 137.7(2) . . ?
O15 Ho2 O9 64.95(17) . . ?
O15 Ho2 O11 144.88(18) . . ?
O15 Ho2 N3 120.3(2) . . ?
O15 Ho2 O3 68.70(18) . . ?
O13 Ho2 Ho1 91.32(13) 2_665 . ?
O13 Ho2 Ho3 95.55(14) 2_665 . ?
O13 Ho2 Ho4 37.47(13) 2_665 2_665 ?
O13 Ho2 O15 74.02(18) 2_665 . ?
O13 Ho2 O12 94.9(2) 2_665 . ?
O13 Ho2 O10 99.1(2) 2_665 . ?
O13 Ho2 O9 77.71(19) 2_665 . ?
O13 Ho2 O11 85.1(2) 2_665 . ?
O13 Ho2 N3 162.2(2) 2_665 . ?
O13 Ho2 O3 134.7(2) 2_665 . ?
O12 Ho2 Ho1 37.93(14) . . ?
O12 Ho2 Ho3 98.04(14) . . ?
O12 Ho2 Ho4 84.19(14) . 2_665 ?
O12 Ho2 O15 72.07(19) . . ?
O12 Ho2 O10 149.7(2) . . ?
O12 Ho2 O9 136.81(17) . . ?
O12 Ho2 O11 82.2(2) . . ?
O12 Ho2 N3 81.0(2) . . ?
O12 Ho2 O3 97.2(2) . . ?
O10 Ho2 Ho1 164.94(15) . . ?
O10 Ho2 Ho3 107.10(15) . . ?
O10 Ho2 Ho4 122.45(16) . 2_665 ?
O10 Ho2 O9 72.80(18) . . ?
O10 Ho2 N3 77.5(2) . . ?
O9 Ho2 Ho1 99.16(11) . . ?
O9 Ho2 Ho3 42.07(12) . . ?
O9 Ho2 Ho4 64.03(11) . 2_665 ?
O11 Ho2 Ho1 119.54(15) . . ?
O11 Ho2 Ho3 179.30(14) . . ?
O11 Ho2 Ho4 118.93(14) . 2_665 ?
O11 Ho2 O10 72.5(2) . . ?
O11 Ho2 O9 137.9(2) . . ?
O11 Ho2 N3 77.2(2) . . ?
O11 Ho2 O3 139.7(2) . . ?
N3 Ho2 Ho1 95.73(15) . . ?
N3 Ho2 Ho3 102.17(16) . . ?
N3 Ho2 Ho4 156.33(15) . 2_665 ?
N3 Ho2 O9 117.0(2) . . ?
O3 Ho2 Ho1 73.13(13) . . ?
O3 Ho2 Ho3 39.58(14) . . ?
O3 Ho2 Ho4 100.90(13) . 2_665 ?
O3 Ho2 O10 91.8(2) . . ?
O3 Ho2 O9 63.9(2) . . ?
O3 Ho2 N3 63.1(2) . . ?
Ho1 O15 Ho3 112.1(2) . . ?
Ho1 O15 Ho4 113.6(2) . 2_665 ?
Ho1 O15 Ho2 105.3(2) . . ?
Ho3 O15 Ho2 106.96(19) . . ?
Ho4 O15 Ho3 113.5(2) 2_665 . ?
Ho4 O15 Ho2 104.5(2) 2_665 . ?
Ho1 O16 Ho3 116.5(2) 2_665 . ?
Ho1 O16 Ho4 106.18(19) 2_665 2_665 ?
Ho4 O16 Ho3 102.9(2) 2_665 . ?
Ho3 O14 Ho1 101.4(2) . . ?
Ho3 O14 Ho4 112.2(2) . . ?
Ho4 O14 Ho1 105.06(19) . . ?
C24 O8 Ho3 135.6(6) . . ?
Ho4 O13 Ho2 104.9(2) . 2_665 ?
C35 O13 Ho4 127.1(5) . . ?
C35 O13 Ho2 127.8(5) . 2_665 ?
Ho1 O12 Ho2 104.0(2) . . ?
C33 O12 Ho1 123.1(5) . . ?
C33 O12 Ho2 129.3(5) . . ?
C16 O5 Ho1 134.2(6) . . ?
C29 O10 Ho2 138.0(6) . . ?
Ho3 O9 Ho2 90.53(19) . . ?
C26 O9 Ho3 130.8(6) . . ?
C26 O9 Ho2 138.2(5) . . ?
C14 O4 Ho1 134.2(6) . . ?
Ho1 O1 Ho3 103.87(19) 2_665 . ?
Ho4 O1 Ho1 100.39(18) . 2_665 ?
Ho4 O1 Ho3 101.1(2) . . ?
C1 O1 Ho1 110.2(5) . 2_665 ?
C1 O1 Ho3 119.9(4) . . ?
C1 O1 Ho4 118.8(5) . . ?
C5 O2 Ho3 125.1(5) . . ?
C2 O2 Ho3 123.9(5) . . ?
C2 O2 C5 106.8(6) . . ?
C21 O7 Ho4 135.2(6) . . ?
C19 O6 Ho4 134.7(6) . . ?
N2 N1 Ho3 120.0(5) . . ?
C6 N1 Ho3 126.3(6) . . ?
C6 N1 N2 113.5(7) . . ?
C31 O11 Ho2 138.6(6) . . ?
C8 N3 Ho2 115.8(6) . . ?
C12 N3 Ho2 128.0(6) . . ?
C12 N3 C8 116.1(8) . . ?
O8 C24 C25 124.6(8) . . ?
O8 C24 C23 117.2(8) . . ?
C25 C24 C23 118.1(9) . . ?
C7 N2 N1 109.0(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(9) . . ?
Ho2 O3 Ho3 102.1(2) . . ?
C7 O3 Ho3 128.1(5) . . ?
C7 O3 Ho2 129.1(5) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.1(8) . . ?
N2 C7 C8 118.7(8) . . ?
O3 C7 N2 123.5(8) . . ?
O3 C7 C8 117.8(8) . . ?
O2 C5 C6 111.2(7) . . ?
C4 C5 O2 110.7(7) . . ?
C4 C5 C6 138.1(8) . . ?
C24 C25 H25 116.5 . . ?
C24 C25 C26 127.0(9) . . ?
C26 C25 H25 116.5 . . ?
N1 C6 C5 117.0(8) . . ?
N1 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N3 C8 C7 114.1(8) . . ?
N3 C8 C9 124.0(8) . . ?
C9 C8 C7 121.9(8) . . ?
C14 C15 H15 117.8 . . ?
C14 C15 C16 124.4(10) . . ?
C16 C15 H15 117.8 . . ?
O13 C35 H35A 109.6 . . ?
O13 C35 H35B 109.6 . . ?
O13 C35 C36 110.1(8) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O9 C26 C25 122.5(8) . . ?
O9 C26 C27 117.4(8) . . ?
C25 C26 C27 120.1(9) . . ?
O7 C21 C20 122.6(9) . . ?
O7 C21 C22 116.4(8) . . ?
C20 C21 C22 121.0(9) . . ?
O6 C19 C20 125.2(9) . . ?
O6 C19 C18 116.4(9) . . ?
C20 C19 C18 118.4(9) . . ?
C3 C4 H4 127.0 . . ?
C5 C4 C3 106.0(8) . . ?
C5 C4 H4 127.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C12 H12 118.1 . . ?
N3 C12 C11 123.7(9) . . ?
C11 C12 H12 118.1 . . ?
O2 C2 C1 112.9(7) . . ?
C3 C2 O2 109.4(8) . . ?
C3 C2 C1 137.6(8) . . ?
O12 C33 H33A 108.7 . . ?
O12 C33 H33B 108.7 . . ?
O12 C33 C34 114.4(9) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
O1 C1 C2 112.0(7) . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(9) . . ?
C8 C9 H9 120.9 . . ?
C10 C11 C12 118.6(10) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
O4 C14 C15 125.5(10) . . ?
O4 C14 C13 114.6(10) . . ?
C15 C14 C13 119.9(11) . . ?
O10 C29 C30 122.0(9) . . ?
O10 C29 C28 117.9(9) . . ?
C30 C29 C28 120.0(8) . . ?
O11 C31 C30 122.4(9) . . ?
O11 C31 C32 116.5(9) . . ?
C30 C31 C32 121.0(8) . . ?
O5 C16 C15 125.3(9) . . ?
O5 C16 C17 116.3(9) . . ?
C15 C16 C17 118.3(10) . . ?
C29 C30 H30A 105.7 . . ?
C29 C30 H30B 105.7 . . ?
C31 C30 C29 126.3(8) . . ?
C31 C30 H30A 105.7 . . ?
C31 C30 H30B 105.7 . . ?
H30A C30 H30B 106.2 . . ?
C21 C20 H20 117.0 . . ?
C19 C20 C21 125.9(10) . . ?
C19 C20 H20 117.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho3 3.6650(6) . ?
Ho1 Ho4 3.7727(6) . ?
Ho1 Ho4 3.6755(7) 2_665 ?
Ho1 Ho2 3.5813(6) . ?
Ho1 O15 2.182(6) . ?
Ho1 O16 2.341(5) 2_665 ?
Ho1 O14 2.377(5) . ?
Ho1 O12 2.269(5) . ?
Ho1 O5 2.330(6) . ?
Ho1 O4 2.306(6) . ?
Ho1 O1 2.397(5) 2_665 ?
Ho3 Ho4 3.7207(6) 2_665 ?
Ho3 Ho2 3.6629(6) . ?
Ho3 O15 2.237(5) . ?
Ho3 O16 2.380(5) . ?
Ho3 O14 2.359(6) . ?
Ho3 O8 2.295(6) . ?
Ho3 O9 2.454(6) . ?
Ho3 O1 2.696(5) . ?
Ho3 O2 2.693(6) . ?
Ho3 N1 2.695(7) . ?
Ho3 O3 2.387(6) . ?
Ho4 Ho2 3.5843(6) 2_665 ?
Ho4 O15 2.212(5) 2_665 ?
Ho4 O16 2.377(5) 2_665 ?
Ho4 O14 2.376(5) . ?
Ho4 O13 2.257(5) . ?
Ho4 O1 2.387(6) . ?
Ho4 O7 2.303(6) . ?
Ho4 O6 2.309(6) . ?
Ho2 O15 2.321(5) . ?
Ho2 O13 2.264(6) 2_665 ?
Ho2 O12 2.274(6) . ?
Ho2 O10 2.339(5) . ?
Ho2 O9 2.697(6) . ?
Ho2 O11 2.322(6) . ?
Ho2 N3 2.667(7) . ?
Ho2 O3 2.323(6) . ?
O8 C24 1.276(11) . ?
O13 C35 1.417(10) . ?
O12 C33 1.413(10) . ?
O5 C16 1.248(12) . ?
O10 C29 1.275(10) . ?
O9 C26 1.288(10) . ?
O4 C14 1.252(12) . ?
O1 C1 1.435(10) . ?
O2 C5 1.379(9) . ?
O2 C2 1.378(10) . ?
O7 C21 1.276(10) . ?
O6 C19 1.251(11) . ?
N1 N2 1.386(10) . ?
N1 C6 1.294(11) . ?
O11 C31 1.271(9) . ?
N3 C8 1.360(11) . ?
N3 C12 1.332(11) . ?
C24 C25 1.390(12) . ?
C24 C23 1.499(12) . ?
N2 C7 1.324(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(13) . ?
C10 C11 1.371(13) . ?
O3 C7 1.296(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.454(12) . ?
C3 C2 1.340(11) . ?
C7 C8 1.465(12) . ?
C5 C6 1.435(12) . ?
C5 C4 1.328(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(12) . ?
C6 H6 0.9500 . ?
C8 C9 1.377(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(14) . ?
C15 C16 1.396(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(12) . ?
C26 C27 1.496(12) . ?
C21 C20 1.411(12) . ?
C21 C22 1.481(14) . ?
C19 C20 1.393(14) . ?
C19 C18 1.504(13) . ?
C4 H4 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.392(13) . ?
C2 C1 1.462(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.474(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C14 C13 1.527(14) . ?
C29 C30 1.419(13) . ?
C29 C28 1.498(13) . ?
C31 C30 1.400(13) . ?
C31 C32 1.494(13) . ?
C16 C17 1.518(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C20 H20 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O12 C33 C34 -118.4(7) . . . . ?
Ho1 O5 C16 C15 8.1(15) . . . . ?
Ho1 O5 C16 C17 -169.6(7) . . . . ?
Ho1 O4 C14 C15 15.8(16) . . . . ?
Ho1 O4 C14 C13 -162.7(7) . . . . ?
Ho1 O1 C1 C2 157.1(6) 2_665 . . . ?
Ho3 O8 C24 C25 13.3(13) . . . . ?
Ho3 O8 C24 C23 -169.2(6) . . . . ?
Ho3 O9 C26 C25 -20.8(11) . . . . ?
Ho3 O9 C26 C27 158.9(5) . . . . ?
Ho3 O1 C1 C2 36.8(9) . . . . ?
Ho3 O2 C5 C6 21.8(10) . . . . ?
Ho3 O2 C5 C4 -158.4(6) . . . . ?
Ho3 O2 C2 C3 159.0(6) . . . . ?
Ho3 O2 C2 C1 -23.4(10) . . . . ?
Ho3 N1 N2 C7 -4.4(9) . . . . ?
Ho3 N1 C6 C5 -10.6(12) . . . . ?
Ho3 O3 C7 N2 10.2(13) . . . . ?
Ho3 O3 C7 C8 -168.8(5) . . . . ?
Ho4 O13 C35 C36 -91.0(8) . . . . ?
Ho4 O1 C1 C2 -88.0(7) . . . . ?
Ho4 O7 C21 C20 -14.8(14) . . . . ?
Ho4 O7 C21 C22 165.9(6) . . . . ?
Ho4 O6 C19 C20 1.5(14) . . . . ?
Ho4 O6 C19 C18 179.0(6) . . . . ?
Ho2 O13 C35 C36 94.8(8) 2_665 . . . ?
Ho2 O12 C33 C34 86.5(9) . . . . ?
Ho2 O10 C29 C30 0.9(15) . . . . ?
Ho2 O10 C29 C28 177.3(6) . . . . ?
Ho2 O9 C26 C25 169.7(5) . . . . ?
Ho2 O9 C26 C27 -10.6(11) . . . . ?
Ho2 O11 C31 C30 3.9(15) . . . . ?
Ho2 O11 C31 C32 -177.9(6) . . . . ?
Ho2 N3 C8 C7 -2.6(9) . . . . ?
Ho2 N3 C8 C9 177.3(7) . . . . ?
Ho2 N3 C12 C11 -177.2(7) . . . . ?
Ho2 O3 C7 N2 179.1(6) . . . . ?
Ho2 O3 C7 C8 0.1(12) . . . . ?
O8 C24 C25 C26 8.9(14) . . . . ?
O10 C29 C30 C31 -2.3(16) . . . . ?
O2 C5 C6 N1 -6.9(12) . . . . ?
O2 C5 C4 C3 0.3(11) . . . . ?
O2 C2 C1 O1 -8.7(11) . . . . ?
O7 C21 C20 C19 1.3(15) . . . . ?
O6 C19 C20 C21 5.1(16) . . . . ?
N1 N2 C7 O3 -2.7(12) . . . . ?
N1 N2 C7 C8 176.3(7) . . . . ?
O11 C31 C30 C29 0.1(15) . . . . ?
N3 C8 C9 C10 2.5(14) . . . . ?
N3 C12 C11 C10 -2.4(15) . . . . ?
C24 C25 C26 O9 -3.7(14) . . . . ?
C24 C25 C26 C27 176.6(8) . . . . ?
N2 N1 C6 C5 174.0(7) . . . . ?
N2 C7 C8 N3 -177.2(8) . . . . ?
N2 C7 C8 C9 2.9(14) . . . . ?
O3 C7 C8 N3 1.9(12) . . . . ?
O3 C7 C8 C9 -178.0(8) . . . . ?
C3 C2 C1 O1 167.9(10) . . . . ?
C7 C8 C9 C10 -177.6(8) . . . . ?
C5 O2 C2 C3 1.1(9) . . . . ?
C5 O2 C2 C1 178.7(7) . . . . ?
C6 N1 N2 C7 171.4(8) . . . . ?
C6 C5 C4 C3 180.0(11) . . . . ?
C8 N3 C12 C11 2.2(14) . . . . ?
C4 C3 C2 O2 -1.0(10) . . . . ?
C4 C3 C2 C1 -177.6(11) . . . . ?
C4 C5 C6 N1 173.5(11) . . . . ?
C12 N3 C8 C7 177.9(8) . . . . ?
C12 N3 C8 C9 -2.2(13) . . . . ?
C2 O2 C5 C6 179.4(7) . . . . ?
C2 O2 C5 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C9 C10 C11 C12 2.5(14) . . . . ?
C11 C10 C9 C8 -2.6(14) . . . . ?
C14 C15 C16 O5 -7.2(17) . . . . ?
C14 C15 C16 C17 170.5(10) . . . . ?
C16 C15 C14 O4 -4.8(17) . . . . ?
C16 C15 C14 C13 173.7(10) . . . . ?
C23 C24 C25 C26 -168.6(8) . . . . ?
C28 C29 C30 C31 -178.6(9) . . . . ?
C32 C31 C30 C29 -178.0(9) . . . . ?
C18 C19 C20 C21 -172.4(9) . . . . ?
C22 C21 C20 C19 -179.4(9) . . . . ?
