#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:46:07 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716568.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_7716568
loop_
_publ_author_name
'Cabrosi, Daiana'
'Mecchia Ortiz, Juan H.'
'Carrella, Luca M.'
'Rentschler, Eva'
'Alborés, Pablo'
_publ_section_title
;
 SMM features of a large lanthanide family of butterfly CrIII2LnIII2
 pivalate complexes (Ln = Gd, Tb, Dy, Ho, Er, Tm and Yb).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12189
_journal_page_last               12198
_journal_paper_doi               10.1039/d4dt01492h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C44 H86 Cr2 Ho2 N2 O20'
_chemical_formula_weight         1397.00
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-08 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.323(4)
_cell_angle_beta                 90.948(3)
_cell_angle_gamma                94.054(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1437(4)
_cell_length_b                   11.2605(5)
_cell_length_c                   12.2413(5)
_cell_measurement_reflns_used    15554
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.7360
_cell_measurement_theta_min      3.8390
_cell_volume                     1469.41(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30724
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             706
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+2.6984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5647
_reflns_number_total             6382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01492h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7716565--7716569.cif.'
_cod_original_cell_volume        1469.43(10)
_cod_database_code               7716568
_shelx_shelxl_version_number     2014/7
_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.
;
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
C1 C 0.2986(6) 0.7308(7) 1.0400(5) 0.0640(18) Uani 1 1 d . . . . .
H1A H 0.3240 0.8051 1.1006 0.077 Uiso 1 1 calc R U . . .
H1B H 0.2189 0.7410 1.0125 0.077 Uiso 1 1 calc R U . . .
C2 C 0.3848(6) 0.7177(7) 0.9437(6) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.3875 0.7935 0.9207 0.083 Uiso 1 1 calc R U . . .
H2B H 0.4647 0.7115 0.9734 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2349(5) 0.6097(8) 0.7963(5) 0.068(2) Uani 1 1 d . . . . .
H3A H 0.1832 0.5575 0.8298 0.081 Uiso 1 1 calc R U . . .
H3B H 0.2093 0.6933 0.8226 0.081 Uiso 1 1 calc R U . . .
C4 C 0.2156(5) 0.5675(9) 0.6761(5) 0.076(2) Uani 1 1 d . . . . .
H4A H 0.1797 0.4828 0.6559 0.091 Uiso 1 1 calc R U . . .
H4B H 0.1580 0.6179 0.6539 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3871(8) 0.4930(7) 0.8602(7) 0.081(3) Uani 1 1 d . U . . .
H5A H 0.4271 0.5121 0.9348 0.097 Uiso 1 1 calc R U . . .
H5B H 0.3118 0.4456 0.8633 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4563(10) 0.4192(8) 0.7844(8) 0.102(3) Uani 1 1 d . U . . .
H6A H 0.4102 0.3401 0.7536 0.122 Uiso 1 1 calc R U . . .
H6B H 0.5250 0.4039 0.8268 0.122 Uiso 1 1 calc R U . . .
C7 C 0.7205(5) 0.6613(5) 0.7785(4) 0.0371(11) Uani 1 1 d . . . . .
C8 C 0.8208(5) 0.7423(6) 0.8589(6) 0.0603(16) Uani 1 1 d D U . . .
C9A C 0.8261(16) 0.6979(17) 0.9624(13) 0.111(4) Uani 0.5 1 d D U P A 1
H9A1 H 0.7503 0.7070 0.9988 0.166 Uiso 0.5 1 calc R U P A 1
H9A2 H 0.8427 0.6120 0.9410 0.166 Uiso 0.5 1 calc R U P A 1
H9A3 H 0.8888 0.7460 1.0142 0.166 Uiso 0.5 1 calc R U P A 1
C10A C 0.7911(13) 0.8800(13) 0.8894(14) 0.083(3) Uani 0.5 1 d D U P A 1
H10A H 0.7882 0.9063 0.8213 0.124 Uiso 0.5 1 calc R U P A 1
H10B H 0.7144 0.8883 0.9242 0.124 Uiso 0.5 1 calc R U P A 1
H10C H 0.8522 0.9306 0.9415 0.124 Uiso 0.5 1 calc R U P A 1
C11A C 0.9394(12) 0.7295(16) 0.7985(13) 0.097(3) Uani 0.5 1 d D U P A 1
H11A H 0.9335 0.7587 0.7322 0.145 Uiso 0.5 1 calc R U P A 1
H11B H 1.0028 0.7778 0.8492 0.145 Uiso 0.5 1 calc R U P A 1
H11C H 0.9567 0.6439 0.7760 0.145 Uiso 0.5 1 calc R U P A 1
C9B C 0.7787(13) 0.8112(15) 0.9698(13) 0.097(3) Uani 0.5 1 d D U P A 2
H9B1 H 0.7426 0.7540 1.0071 0.145 Uiso 0.5 1 calc R U P A 2
H9B2 H 0.8456 0.8589 1.0159 0.145 Uiso 0.5 1 calc R U P A 2
H9B3 H 0.7202 0.8660 0.9590 0.145 Uiso 0.5 1 calc R U P A 2
C10B C 0.8764(15) 0.8308(16) 0.8016(14) 0.111(4) Uani 0.5 1 d D U P A 2
H10D H 0.9040 0.7859 0.7288 0.166 Uiso 0.5 1 calc R U P A 2
H10E H 0.8178 0.8856 0.7909 0.166 Uiso 0.5 1 calc R U P A 2
H10F H 0.9432 0.8785 0.8477 0.166 Uiso 0.5 1 calc R U P A 2
C11B C 0.9149(13) 0.6594(13) 0.8797(14) 0.083(3) Uani 0.5 1 d D U P A 2
H11D H 0.9440 0.6131 0.8081 0.124 Uiso 0.5 1 calc R U P A 2
H11E H 0.9806 0.7095 0.9257 0.124 Uiso 0.5 1 calc R U P A 2
H11F H 0.8796 0.6031 0.9184 0.124 Uiso 0.5 1 calc R U P A 2
C12 C 0.3974(4) 0.8508(4) 0.6496(4) 0.0339(10) Uani 1 1 d . . . . .
C13 C 0.3666(7) 0.9848(5) 0.6941(6) 0.0615(16) Uani 1 1 d . U . . .
C14 C 0.2354(10) 0.9742(10) 0.7396(11) 0.131(4) Uani 1 1 d . U . . .
H14A H 0.1811 0.9297 0.6776 0.196 Uiso 1 1 calc R U . . .
H14B H 0.2359 0.9306 0.7966 0.196 Uiso 1 1 calc R U . . .
H14C H 0.2097 1.0558 0.7721 0.196 Uiso 1 1 calc R U . . .
C15 C 0.3488(11) 1.0437(7) 0.6019(8) 0.114(3) Uani 1 1 d . U . . .
H15A H 0.3008 0.9874 0.5407 0.171 Uiso 1 1 calc R U . . .
H15B H 0.3085 1.1182 0.6307 0.171 Uiso 1 1 calc R U . . .
H15C H 0.4256 1.0638 0.5744 0.171 Uiso 1 1 calc R U . . .
C16 C 0.4360(12) 1.0522(8) 0.7948(10) 0.145(4) Uani 1 1 d . U . . .
H16A H 0.4394 1.0020 0.8463 0.217 Uiso 1 1 calc R U . . .
H16B H 0.5161 1.0727 0.7746 0.217 Uiso 1 1 calc R U . . .
H16C H 0.3990 1.1271 0.8309 0.217 Uiso 1 1 calc R U . . .
C17 C 0.1757(4) 0.7016(5) 0.3715(4) 0.0369(11) Uani 1 1 d . . . . .
C18 C 0.0732(5) 0.7666(5) 0.3358(5) 0.0421(12) Uani 1 1 d . . . . .
C19 C 0.0101(6) 0.6798(8) 0.2321(7) 0.082(2) Uani 1 1 d . . . . .
H19A H -0.0180 0.6044 0.2486 0.122 Uiso 1 1 calc R U . . .
H19B H -0.0571 0.7179 0.2101 0.122 Uiso 1 1 calc R U . . .
H19C H 0.0649 0.6614 0.1710 0.122 Uiso 1 1 calc R U . . .
C20 C 0.1186(7) 0.8857(7) 0.3133(8) 0.083(2) Uani 1 1 d . . . . .
H20A H 0.1586 0.9397 0.3810 0.125 Uiso 1 1 calc R U . . .
H20B H 0.1741 0.8686 0.2528 0.125 Uiso 1 1 calc R U . . .
H20C H 0.0520 0.9251 0.2919 0.125 Uiso 1 1 calc R U . . .
C21 C -0.0174(7) 0.7952(9) 0.4346(7) 0.090(3) Uani 1 1 d . . . . .
H21A H 0.0222 0.8508 0.5017 0.135 Uiso 1 1 calc R U . . .
H21B H -0.0848 0.8328 0.4123 0.135 Uiso 1 1 calc R U . . .
H21C H -0.0452 0.7193 0.4505 0.135 Uiso 1 1 calc R U . . .
C22 C 0.6361(4) 0.7044(4) 0.5457(4) 0.0363(11) Uani 1 1 d . . . . .
H22A H 0.6663 0.6789 0.4703 0.054 Uiso 1 1 calc R U . . .
H22B H 0.5982 0.7805 0.5558 0.054 Uiso 1 1 calc R U . . .
H22C H 0.7016 0.7170 0.6007 0.054 Uiso 1 1 calc R U . . .
N1 N 0.3586(3) 0.6111(4) 0.8399(3) 0.0342(9) Uani 1 1 d . . . . .
O2 O 0.3174(3) 0.5706(3) 0.6140(3) 0.0290(7) Uani 1 1 d . . . . .
O3 O 0.4997(3) 0.4556(3) 0.6945(3) 0.0305(7) Uani 1 1 d . U . . .
O4 O 0.6137(3) 0.6929(3) 0.8019(3) 0.0358(7) Uani 1 1 d . . . . .
O5 O 0.7474(3) 0.5728(3) 0.6999(3) 0.0408(8) Uani 1 1 d . . . . .
O6 O 0.4319(3) 0.8016(3) 0.7246(3) 0.0364(8) Uani 1 1 d . . . . .
O7 O 0.3884(3) 0.7976(3) 0.5457(3) 0.0381(8) Uani 1 1 d . . . . .
O8 O 0.1647(3) 0.6519(3) 0.4512(3) 0.0423(8) Uani 1 1 d . . . . .
O9 O 0.2719(3) 0.6946(3) 0.3165(3) 0.0399(8) Uani 1 1 d . . . . .
O10 O 0.5502(3) 0.6103(3) 0.5608(3) 0.0281(6) Uani 1 1 d . . . . .
Cr1 Cr 0.46689(6) 0.62667(6) 0.70417(6) 0.02619(16) Uani 1 1 d . . . . .
Ho1 Ho 0.36211(2) 0.58634(2) 0.43988(2) 0.02795(8) Uani 1 1 d . . . . .
O1 O 0.2925(8) 0.6323(7) 1.0827(5) 0.122(3) Uani 1 1 d D . . . .
H1O H 0.282(11) 0.624(12) 1.157(5) 0.183 Uiso 1 1 d D U . . .
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'
Cr Cr 0.3209 0.6236 '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
_geom_angle_publ_flag
O1 C1 C2 113.0(6) . . ?
O1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 117.4(5) . . ?
N1 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 116.4(5) . . ?
C4 C3 H3A 108.2 . . ?
N1 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
N1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.3 . . ?
O2 C4 C3 115.2(5) . . ?
O2 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
O2 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 N1 117.5(5) . . ?
C6 C5 H5A 107.9 . . ?
N1 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
N1 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 O3 120.4(6) . . ?
C5 C6 H6A 107.2 . . ?
O3 C6 H6A 107.2 . . ?
C5 C6 H6B 107.2 . . ?
O3 C6 H6B 107.2 . . ?
H6A C6 H6B 106.9 . . ?
O5 C7 O4 125.7(5) . . ?
O5 C7 C8 119.2(5) . . ?
O4 C7 C8 115.1(4) . . ?
C9B C8 C10B 109.3(9) . . ?
C9B C8 C11B 107.8(9) . . ?
C10B C8 C11B 109.3(8) . . ?
C9A C8 C11A 111.2(9) . . ?
C9B C8 C7 113.7(7) . . ?
C9A C8 C7 107.3(8) . . ?
C10B C8 C7 107.9(8) . . ?
C11B C8 C7 108.7(7) . . ?
C11A C8 C7 109.2(7) . . ?
C9A C8 C10A 111.1(8) . . ?
C11A C8 C10A 108.8(8) . . ?
C7 C8 C10A 109.2(7) . . ?
C8 C9A H9A1 109.5 . . ?
C8 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C8 C10A H10A 109.5 . . ?
C8 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8 C9B H9B1 109.5 . . ?
C8 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O7 C12 O6 124.7(4) . . ?
O7 C12 C13 119.9(5) . . ?
O6 C12 C13 115.4(5) . . ?
C16 C13 C15 119.3(8) . . ?
C16 C13 C12 112.9(6) . . ?
C15 C13 C12 112.6(6) . . ?
C16 C13 C14 102.9(9) . . ?
C15 C13 C14 102.8(8) . . ?
C12 C13 C14 103.9(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O8 C17 O9 120.3(4) . . ?
O8 C17 C18 121.1(5) . . ?
O9 C17 C18 118.6(5) . . ?
O8 C17 Ho1 58.5(2) . . ?
O9 C17 Ho1 61.9(2) . . ?
C18 C17 Ho1 179.1(4) . . ?
C19 C18 C20 111.1(6) . . ?
C19 C18 C17 108.3(5) . . ?
C20 C18 C17 111.3(5) . . ?
C19 C18 C21 108.8(6) . . ?
C20 C18 C21 109.2(6) . . ?
C17 C18 C21 108.2(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 N1 C5 113.7(6) . . ?
C3 N1 C2 110.5(5) . . ?
C5 N1 C2 111.4(6) . . ?
C3 N1 Cr1 104.4(3) . . ?
C5 N1 Cr1 104.6(3) . . ?
C2 N1 Cr1 111.9(3) . . ?
C4 O2 Cr1 115.2(3) . . ?
C4 O2 Ho1 137.3(3) . . ?
Cr1 O2 Ho1 104.29(13) . . ?
C6 O3 Cr1 112.1(3) . . ?
C6 O3 Ho1 142.2(4) . 2_666 ?
Cr1 O3 Ho1 103.07(13) . 2_666 ?
C7 O4 Cr1 125.7(3) . . ?
C7 O5 Ho1 134.8(3) . 2_666 ?
C12 O6 Cr1 128.0(3) . . ?
C12 O7 Ho1 132.8(3) . . ?
C17 O8 Ho1 94.5(3) . . ?
C17 O9 Ho1 90.8(3) . . ?
C22 O10 Cr1 122.3(3) . . ?
C22 O10 Ho1 114.0(3) . 2_666 ?
Cr1 O10 Ho1 94.97(12) . 2_666 ?
C22 O10 Ho1 113.0(3) . . ?
Cr1 O10 Ho1 95.19(11) . . ?
Ho1 O10 Ho1 115.26(11) 2_666 . ?
O2 Cr1 O3 91.34(13) . . ?
O2 Cr1 O10 88.10(13) . . ?
O3 Cr1 O10 88.68(13) . . ?
O2 Cr1 O4 176.29(14) . . ?
O3 Cr1 O4 91.58(14) . . ?
O10 Cr1 O4 94.25(13) . . ?
O2 Cr1 O6 89.98(14) . . ?
O3 Cr1 O6 176.28(14) . . ?
O10 Cr1 O6 94.83(14) . . ?
O4 Cr1 O6 86.97(14) . . ?
O2 Cr1 N1 83.33(14) . . ?
O3 Cr1 N1 84.14(15) . . ?
O10 Cr1 N1 168.67(15) . . ?
O4 Cr1 N1 94.70(15) . . ?
O6 Cr1 N1 92.57(15) . . ?
O2 Cr1 Ho1 98.82(9) . 2_666 ?
O3 Cr1 Ho1 41.60(9) . 2_666 ?
O10 Cr1 Ho1 48.55(9) . 2_666 ?
O4 Cr1 Ho1 84.89(10) . 2_666 ?
O6 Cr1 Ho1 141.49(11) . 2_666 ?
N1 Cr1 Ho1 125.57(11) . 2_666 ?
O2 Cr1 Ho1 41.06(9) . . ?
O3 Cr1 Ho1 99.46(10) . . ?
O10 Cr1 Ho1 48.61(9) . . ?
O4 Cr1 Ho1 140.40(10) . . ?
O6 Cr1 Ho1 83.80(10) . . ?
N1 Cr1 Ho1 124.06(11) . . ?
Ho1 Cr1 Ho1 78.967(16) 2_666 . ?
O3 Ho1 O2 143.36(11) 2_666 . ?
O3 Ho1 O5 80.28(12) 2_666 2_666 ?
O2 Ho1 O5 109.72(12) . 2_666 ?
O3 Ho1 O7 109.87(12) 2_666 . ?
O2 Ho1 O7 80.01(12) . . ?
O5 Ho1 O7 149.09(12) 2_666 . ?
O3 Ho1 O8 136.00(12) 2_666 . ?
O2 Ho1 O8 80.22(11) . . ?
O5 Ho1 O8 76.75(12) 2_666 . ?
O7 Ho1 O8 76.21(13) . . ?
O3 Ho1 O9 84.03(11) 2_666 . ?
O2 Ho1 O9 132.27(11) . . ?
O5 Ho1 O9 76.16(13) 2_666 . ?
O7 Ho1 O9 76.05(12) . . ?
O8 Ho1 O9 54.32(12) . . ?
O3 Ho1 O10 70.74(10) 2_666 2_666 ?
O2 Ho1 O10 78.50(10) . 2_666 ?
O5 Ho1 O10 73.25(11) 2_666 2_666 ?
O7 Ho1 O10 137.48(11) . 2_666 ?
O8 Ho1 O10 134.33(11) . 2_666 ?
O9 Ho1 O10 142.96(11) . 2_666 ?
O3 Ho1 O10 79.27(10) 2_666 . ?
O2 Ho1 O10 69.72(10) . . ?
O5 Ho1 O10 137.32(11) 2_666 . ?
O7 Ho1 O10 73.51(11) . . ?
O8 Ho1 O10 140.25(11) . . ?
O9 Ho1 O10 137.50(11) . . ?
O10 Ho1 O10 64.74(12) 2_666 . ?
O3 Ho1 C17 110.66(14) 2_666 . ?
O2 Ho1 C17 105.98(13) . . ?
O5 Ho1 C17 75.58(13) 2_666 . ?
O7 Ho1 C17 73.52(13) . . ?
O8 Ho1 C17 26.97(14) . . ?
O9 Ho1 C17 27.38(13) . . ?
O10 Ho1 C17 148.06(13) 2_666 . ?
O10 Ho1 C17 146.98(12) . . ?
O3 Ho1 Cr1 35.33(8) 2_666 2_666 ?
O2 Ho1 Cr1 114.52(8) . 2_666 ?
O5 Ho1 Cr1 67.22(8) 2_666 2_666 ?
O7 Ho1 Cr1 136.84(9) . 2_666 ?
O8 Ho1 Cr1 143.80(9) . 2_666 ?
O9 Ho1 Cr1 111.22(8) . 2_666 ?
O10 Ho1 Cr1 36.48(7) 2_666 2_666 ?
O10 Ho1 Cr1 74.51(7) . 2_666 ?
C17 Ho1 Cr1 131.84(10) . 2_666 ?
O3 Ho1 Cr1 115.08(8) 2_666 . ?
O2 Ho1 Cr1 34.65(8) . . ?
O5 Ho1 Cr1 136.32(10) 2_666 . ?
O7 Ho1 Cr1 67.19(8) . . ?
O8 Ho1 Cr1 107.43(9) . . ?
O9 Ho1 Cr1 142.42(9) . . ?
O10 Ho1 Cr1 74.33(7) 2_666 . ?
O10 Ho1 Cr1 36.20(7) . . ?
C17 Ho1 Cr1 127.10(10) . . ?
Cr1 Ho1 Cr1 101.034(16) 2_666 . ?
C1 O1 H1O 133(8) . . ?
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
C1 O1 1.351(10) . ?
C1 C2 1.515(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.490(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.420(8) . ?
C3 N1 1.468(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.379(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.352(9) . ?
C5 N1 1.475(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.362(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.234(6) . ?
C7 O4 1.280(6) . ?
C7 C8 1.538(7) . ?
C8 C9B 1.465(14) . ?
C8 C9A 1.490(16) . ?
C8 C10B 1.479(16) . ?
C8 C11B 1.516(14) . ?
C8 C11A 1.520(14) . ?
C8 C10A 1.550(15) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 O7 1.243(6) . ?
C12 O6 1.266(6) . ?
C12 C13 1.519(7) . ?
C13 C16 1.433(11) . ?
C13 C15 1.479(10) . ?
C13 C14 1.581(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O8 1.257(6) . ?
C17 O9 1.270(6) . ?
C17 C18 1.521(6) . ?
C17 Ho1 2.762(5) . ?
C18 C19 1.495(9) . ?
C18 C20 1.499(9) . ?
C18 C21 1.567(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O10 1.431(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.108(4) . ?
O2 Cr1 1.947(3) . ?
O2 Ho1 2.249(3) . ?
O3 Cr1 1.958(3) . ?
O3 Ho1 2.248(3) 2_666 ?
O4 Cr1 1.981(3) . ?
O5 Ho1 2.351(3) 2_666 ?
O6 Cr1 1.982(3) . ?
O7 Ho1 2.363(3) . ?
O8 Ho1 2.363(3) . ?
O9 Ho1 2.436(3) . ?
O10 Cr1 1.968(3) . ?
O10 Ho1 2.481(3) 2_666 ?
O10 Ho1 2.500(3) . ?
Cr1 Ho1 3.2975(7) 2_666 ?
Cr1 Ho1 3.3183(7) . ?
Ho1 O3 2.248(3) 2_666 ?
Ho1 O5 2.351(3) 2_666 ?
Ho1 O10 2.481(3) 2_666 ?
Ho1 Cr1 3.2975(7) 2_666 ?
O1 H1O 0.95(2) . ?
