#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:46:07 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716567.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_7716567
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 N2 O20 Tm2'
_chemical_formula_weight         1405.00
_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                106.728(3)
_cell_angle_beta                 91.108(3)
_cell_angle_gamma                93.631(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1582(4)
_cell_length_b                   11.2288(4)
_cell_length_c                   12.2148(4)
_cell_measurement_reflns_used    11119
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6160
_cell_measurement_theta_min      3.7900
_cell_volume                     1461.59(9)
_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 0.993
_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  0.0375
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_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            24730
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.693
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54097
_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    1.596
_exptl_crystal_description       prism
_exptl_crystal_F_000             710
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.814
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+5.0765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5798
_reflns_number_total             6348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01492h2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7716565--7716569.cif.'
_cod_database_code               7716567
_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 0.2983(7) 0.7302(8) 1.0406(5) 0.0615(19) Uani 1 1 d . . . . .
H1A H 0.3250 0.8031 1.1030 0.074 Uiso 1 1 calc R U . . .
H1B H 0.2198 0.7440 1.0131 0.074 Uiso 1 1 calc R U . . .
C2 C 0.3853(7) 0.7158(8) 0.9449(5) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.3899 0.7925 0.9232 0.078 Uiso 1 1 calc R U . . .
H2B H 0.4643 0.7072 0.9751 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2353(5) 0.6119(9) 0.7954(5) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.1822 0.5628 0.8303 0.078 Uiso 1 1 calc R U . . .
H3B H 0.2118 0.6970 0.8200 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2167(6) 0.5659(10) 0.6746(6) 0.070(3) Uani 1 1 d . . . . .
H4A H 0.1842 0.4799 0.6556 0.084 Uiso 1 1 calc R U . . .
H4B H 0.1568 0.6134 0.6510 0.084 Uiso 1 1 calc R U . . .
C5 C 0.3847(9) 0.4909(8) 0.8574(7) 0.080(3) Uani 1 1 d . U . . .
H5A H 0.4179 0.5073 0.9347 0.097 Uiso 1 1 calc R U . . .
H5B H 0.3090 0.4418 0.8525 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4613(11) 0.4197(8) 0.7844(8) 0.097(4) Uani 1 1 d . U . . .
H6A H 0.5312 0.4120 0.8296 0.116 Uiso 1 1 calc R U . . .
H6B H 0.4217 0.3368 0.7544 0.116 Uiso 1 1 calc R U . . .
C7 C 0.7197(5) 0.6627(5) 0.7779(4) 0.0332(11) Uani 1 1 d . . . . .
C8 C 0.8203(9) 0.7425(11) 0.8564(10) 0.1020(19) Uani 1 1 d . U . . .
C9 C 0.8237(10) 0.7120(11) 0.9622(10) 0.107(2) Uani 1 1 d . U . . .
H9A H 0.7451 0.7162 0.9929 0.160 Uiso 1 1 calc R U . . .
H9B H 0.8493 0.6292 0.9493 0.160 Uiso 1 1 calc R U . . .
H9C H 0.8792 0.7702 1.0154 0.160 Uiso 1 1 calc R U . . .
C10 C 0.7894(9) 0.8821(11) 0.8938(10) 0.105(2) Uani 1 1 d . U . . .
H10A H 0.7849 0.9119 0.8278 0.157 Uiso 1 1 calc R U . . .
H10B H 0.7134 0.8889 0.9299 0.157 Uiso 1 1 calc R U . . .
H10C H 0.8508 0.9312 0.9467 0.157 Uiso 1 1 calc R U . . .
C11 C 0.9331(9) 0.7413(11) 0.7955(10) 0.107(2) Uani 1 1 d . U . . .
H11A H 0.9188 0.7632 0.7263 0.160 Uiso 1 1 calc R U . . .
H11B H 0.9921 0.8004 0.8434 0.160 Uiso 1 1 calc R U . . .
H11C H 0.9621 0.6594 0.7773 0.160 Uiso 1 1 calc R U . . .
C12 C 0.3949(5) 0.8501(5) 0.6495(4) 0.0319(10) Uani 1 1 d . . . . .
C13 C 0.3626(7) 0.9849(6) 0.6935(6) 0.0606(17) Uani 1 1 d D U . . .
C14A C 0.2394(14) 0.9747(17) 0.7422(15) 0.094(3) Uani 0.5 1 d D U P A 1
H14A H 0.2447 0.9358 0.8024 0.141 Uiso 0.5 1 calc R U P A 1
H14B H 0.2116 1.0565 0.7722 0.141 Uiso 0.5 1 calc R U P A 1
H14C H 0.1841 0.9255 0.6828 0.141 Uiso 0.5 1 calc R U P A 1
C15A C 0.3569(17) 1.0461(13) 0.5983(12) 0.082(3) Uani 0.5 1 d D U P A 1
H15A H 0.2975 1.0007 0.5410 0.123 Uiso 0.5 1 calc R U P A 1
H15B H 0.3355 1.1305 0.6288 0.123 Uiso 0.5 1 calc R U P A 1
H15C H 0.4339 1.0459 0.5646 0.123 Uiso 0.5 1 calc R U P A 1
C16A C 0.4571(16) 1.0588(16) 0.7823(14) 0.104(4) Uani 0.5 1 d D U P A 1
H16A H 0.4622 1.0215 0.8436 0.156 Uiso 0.5 1 calc R U P A 1
H16B H 0.5335 1.0585 0.7476 0.156 Uiso 0.5 1 calc R U P A 1
H16C H 0.4352 1.1431 0.8119 0.156 Uiso 0.5 1 calc R U P A 1
C14B C 0.2516(15) 1.0100(17) 0.6394(16) 0.104(4) Uani 0.5 1 d D U P A 2
H14D H 0.2556 0.9794 0.5577 0.156 Uiso 0.5 1 calc R U P A 2
H14E H 0.1837 0.9687 0.6639 0.156 Uiso 0.5 1 calc R U P A 2
H14F H 0.2431 1.0982 0.6613 0.156 Uiso 0.5 1 calc R U P A 2
C15B C 0.4677(15) 1.0574(16) 0.6643(15) 0.094(3) Uani 0.5 1 d D U P A 2
H15D H 0.4822 1.0252 0.5843 0.141 Uiso 0.5 1 calc R U P A 2
H15E H 0.4511 1.1435 0.6812 0.141 Uiso 0.5 1 calc R U P A 2
H15F H 0.5375 1.0501 0.7085 0.141 Uiso 0.5 1 calc R U P A 2
C16B C 0.3431(16) 1.0355(13) 0.8144(11) 0.082(3) Uani 0.5 1 d D U P A 2
H16D H 0.4115 1.0236 0.8579 0.123 Uiso 0.5 1 calc R U P A 2
H16E H 0.3320 1.1230 0.8314 0.123 Uiso 0.5 1 calc R U P A 2
H16F H 0.2727 0.9935 0.8340 0.123 Uiso 0.5 1 calc R U P A 2
C17 C 0.1758(5) 0.7000(5) 0.3726(4) 0.0325(11) Uani 1 1 d . . . . .
C18 C 0.0730(5) 0.7636(6) 0.3373(5) 0.0411(13) Uani 1 1 d . . . . .
C19 C -0.0160(7) 0.7946(10) 0.4364(7) 0.080(3) Uani 1 1 d . . . . .
H19A H 0.0243 0.8505 0.5035 0.120 Uiso 1 1 calc R U . . .
H19B H -0.0830 0.8333 0.4142 0.120 Uiso 1 1 calc R U . . .
H19C H -0.0443 0.7192 0.4526 0.120 Uiso 1 1 calc R U . . .
C20 C 0.0091(7) 0.6762(9) 0.2328(7) 0.077(2) Uani 1 1 d . . . . .
H20A H -0.0566 0.7160 0.2098 0.115 Uiso 1 1 calc R U . . .
H20B H 0.0641 0.6547 0.1719 0.115 Uiso 1 1 calc R U . . .
H20C H -0.0212 0.6019 0.2501 0.115 Uiso 1 1 calc R U . . .
C21 C 0.1172(8) 0.8832(8) 0.3110(9) 0.081(3) Uani 1 1 d . . . . .
H21A H 0.1581 0.9392 0.3777 0.121 Uiso 1 1 calc R U . . .
H21B H 0.1714 0.8640 0.2493 0.121 Uiso 1 1 calc R U . . .
H21C H 0.0498 0.9219 0.2895 0.121 Uiso 1 1 calc R U . . .
C22 C 0.6344(5) 0.7048(5) 0.5448(5) 0.0353(11) Uani 1 1 d . . . . .
H22A H 0.6643 0.6788 0.4690 0.053 Uiso 1 1 calc R U . . .
H22B H 0.5958 0.7811 0.5551 0.053 Uiso 1 1 calc R U . . .
H22C H 0.7000 0.7179 0.6000 0.053 Uiso 1 1 calc R U . . .
N1 N 0.3588(4) 0.6107(4) 0.8397(3) 0.0319(9) Uani 1 1 d . . . . .
O2 O 0.3177(3) 0.5708(3) 0.6127(3) 0.0270(7) Uani 1 1 d . . . . .
O3 O 0.5018(3) 0.4562(3) 0.6934(3) 0.0283(7) Uani 1 1 d . U . . .
O4 O 0.6134(3) 0.6938(3) 0.8023(3) 0.0339(8) Uani 1 1 d . . . . .
O5 O 0.7462(3) 0.5735(4) 0.6982(3) 0.0376(8) Uani 1 1 d . . . . .
O6 O 0.4303(3) 0.8020(3) 0.7256(3) 0.0336(8) Uani 1 1 d . . . . .
O7 O 0.3871(4) 0.7960(3) 0.5446(3) 0.0369(8) Uani 1 1 d . . . . .
O8 O 0.1664(3) 0.6511(4) 0.4521(3) 0.0383(8) Uani 1 1 d . . . . .
O9 O 0.2723(3) 0.6919(4) 0.3170(3) 0.0376(8) Uani 1 1 d . . . . .
O10 O 0.5491(3) 0.6098(3) 0.5601(3) 0.0252(7) Uani 1 1 d . . . . .
Cr1 Cr 0.46676(6) 0.62704(7) 0.70391(6) 0.02326(16) Uani 1 1 d . . . . .
Tm1 Tm 0.36199(2) 0.58547(2) 0.44020(2) 0.02477(8) Uani 1 1 d . . . . .
O1 O 0.2884(8) 0.6294(8) 1.0805(5) 0.110(3) Uani 1 1 d D . . . .
H1O1 H 0.288(13) 0.666(12) 1.161(3) 0.165 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'
Tm Tm -0.3139 5.2483 '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 112.9(7) . . ?
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(6) . . ?
N1 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
N1 C2 H2B 107.9 . . ?
C1 C2 H2B 107.9 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 115.9(5) . . ?
C4 C3 H3A 108.3 . . ?
N1 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
N1 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
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 117.4(5) . . ?
C6 C5 H5A 108.0 . . ?
N1 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N1 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
O3 C6 C5 119.7(6) . . ?
O3 C6 H6A 107.4 . . ?
C5 C6 H6A 107.4 . . ?
O3 C6 H6B 107.4 . . ?
C5 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
O5 C7 O4 125.5(5) . . ?
O5 C7 C8 118.6(6) . . ?
O4 C7 C8 115.9(6) . . ?
C9 C8 C11 117.7(11) . . ?
C9 C8 C7 109.6(9) . . ?
C11 C8 C7 111.1(8) . . ?
C9 C8 C10 102.9(10) . . ?
C11 C8 C10 105.1(10) . . ?
C7 C8 C10 109.8(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O6 125.1(5) . . ?
O7 C12 C13 119.6(5) . . ?
O6 C12 C13 115.3(5) . . ?
C16B C13 C14B 102.9(9) . . ?
C16B C13 C15B 108.2(9) . . ?
C14B C13 C15B 110.1(9) . . ?
C15A C13 C16A 108.1(9) . . ?
C15A C13 C14A 110.6(8) . . ?
C16A C13 C14A 113.2(8) . . ?
C16B C13 C12 118.4(7) . . ?
C14B C13 C12 113.5(9) . . ?
C15B C13 C12 103.7(8) . . ?
C15A C13 C12 111.7(7) . . ?
C16A C13 C12 109.5(9) . . ?
C14A C13 C12 103.8(8) . . ?
C13 C14A H14A 109.5 . . ?
C13 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13 C15A H15A 109.5 . . ?
C13 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C13 C16A H16A 109.5 . . ?
C13 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C13 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13 C15B H15D 109.5 . . ?
C13 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13 C16B H16D 109.5 . . ?
C13 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C13 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O8 C17 O9 119.7(5) . . ?
O8 C17 C18 121.1(5) . . ?
O9 C17 C18 119.1(5) . . ?
O8 C17 Tm1 58.2(3) . . ?
O9 C17 Tm1 61.6(3) . . ?
C18 C17 Tm1 179.2(4) . . ?
C20 C18 C17 109.0(5) . . ?
C20 C18 C21 109.4(6) . . ?
C17 C18 C21 111.4(5) . . ?
C20 C18 C19 109.0(6) . . ?
C17 C18 C19 108.6(5) . . ?
C21 C18 C19 109.4(6) . . ?
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 . . ?
C5 N1 C3 113.2(7) . . ?
C5 N1 C2 111.7(6) . . ?
C3 N1 C2 110.6(6) . . ?
C5 N1 Cr1 105.1(3) . . ?
C3 N1 Cr1 103.8(3) . . ?
C2 N1 Cr1 112.0(4) . . ?
C4 O2 Cr1 115.0(3) . . ?
C4 O2 Tm1 137.9(3) . . ?
Cr1 O2 Tm1 104.35(14) . . ?
C6 O3 Cr1 112.3(4) . . ?
C6 O3 Tm1 141.4(4) . 2_666 ?
Cr1 O3 Tm1 103.28(14) . 2_666 ?
C7 O4 Cr1 125.5(3) . . ?
C7 O5 Tm1 135.0(3) . 2_666 ?
C12 O6 Cr1 127.2(3) . . ?
C12 O7 Tm1 132.4(3) . . ?
C17 O8 Tm1 94.8(3) . . ?
C17 O9 Tm1 90.7(3) . . ?
C22 O10 Cr1 122.3(3) . . ?
C22 O10 Tm1 114.0(3) . 2_666 ?
Cr1 O10 Tm1 94.82(12) . 2_666 ?
C22 O10 Tm1 113.0(3) . . ?
Cr1 O10 Tm1 95.11(12) . . ?
Tm1 O10 Tm1 115.57(12) 2_666 . ?
O2 Cr1 O3 91.78(15) . . ?
O2 Cr1 O10 87.73(14) . . ?
O3 Cr1 O10 88.34(13) . . ?
O2 Cr1 O6 89.84(15) . . ?
O3 Cr1 O6 176.18(14) . . ?
O10 Cr1 O6 95.17(14) . . ?
O2 Cr1 O4 176.35(15) . . ?
O3 Cr1 O4 91.28(15) . . ?
O10 Cr1 O4 94.36(14) . . ?
O6 Cr1 O4 86.99(16) . . ?
O2 Cr1 N1 83.41(15) . . ?
O3 Cr1 N1 84.15(16) . . ?
O10 Cr1 N1 168.19(16) . . ?
O6 Cr1 N1 92.61(16) . . ?
O4 Cr1 N1 94.90(16) . . ?
O2 Cr1 Tm1 98.88(10) . 2_666 ?
O3 Cr1 Tm1 41.31(10) . 2_666 ?
O10 Cr1 Tm1 48.50(9) . 2_666 ?
O6 Cr1 Tm1 141.70(11) . 2_666 ?
O4 Cr1 Tm1 84.74(10) . 2_666 ?
N1 Cr1 Tm1 125.31(12) . 2_666 ?
O2 Cr1 Tm1 40.74(9) . . ?
O3 Cr1 Tm1 99.42(10) . . ?
O10 Cr1 Tm1 48.52(10) . . ?
O6 Cr1 Tm1 84.05(10) . . ?
O4 Cr1 Tm1 140.44(11) . . ?
N1 Cr1 Tm1 123.88(12) . . ?
Tm1 Cr1 Tm1 79.010(16) 2_666 . ?
O3 Tm1 O2 143.73(12) 2_666 . ?
O3 Tm1 O5 80.65(13) 2_666 2_666 ?
O2 Tm1 O5 109.25(13) . 2_666 ?
O3 Tm1 O7 109.43(13) 2_666 . ?
O2 Tm1 O7 80.43(13) . . ?
O5 Tm1 O7 148.92(13) 2_666 . ?
O3 Tm1 O8 135.97(12) 2_666 . ?
O2 Tm1 O8 79.90(12) . . ?
O5 Tm1 O8 76.74(14) 2_666 . ?
O7 Tm1 O8 76.10(14) . . ?
O3 Tm1 O9 83.56(12) 2_666 . ?
O2 Tm1 O9 132.37(12) . . ?
O5 Tm1 O9 76.22(14) 2_666 . ?
O7 Tm1 O9 75.88(13) . . ?
O8 Tm1 O9 54.65(12) . . ?
O3 Tm1 O10 71.00(11) 2_666 2_666 ?
O2 Tm1 O10 78.47(11) . 2_666 ?
O5 Tm1 O10 73.47(12) 2_666 2_666 ?
O7 Tm1 O10 137.43(12) . 2_666 ?
O8 Tm1 O10 134.52(12) . 2_666 ?
O9 Tm1 O10 142.96(12) . 2_666 ?
O3 Tm1 O10 79.14(11) 2_666 . ?
O2 Tm1 O10 70.16(11) . . ?
O5 Tm1 O10 137.25(12) 2_666 . ?
O7 Tm1 O10 73.74(12) . . ?
O8 Tm1 O10 140.28(12) . . ?
O9 Tm1 O10 137.35(12) . . ?
O10 Tm1 O10 64.43(12) 2_666 . ?
O3 Tm1 C17 110.60(14) 2_666 . ?
O2 Tm1 C17 105.67(14) . . ?
O5 Tm1 C17 75.62(15) 2_666 . ?
O7 Tm1 C17 73.32(14) . . ?
O8 Tm1 C17 26.93(14) . . ?
O9 Tm1 C17 27.75(14) . . ?
O10 Tm1 C17 148.32(14) 2_666 . ?
O10 Tm1 C17 147.03(13) . . ?
O3 Tm1 Cr1 35.41(9) 2_666 2_666 ?
O2 Tm1 Cr1 114.73(9) . 2_666 ?
O5 Tm1 Cr1 67.50(9) 2_666 2_666 ?
O7 Tm1 Cr1 136.56(10) . 2_666 ?
O8 Tm1 Cr1 144.05(10) . 2_666 ?
O9 Tm1 Cr1 110.89(9) . 2_666 ?
O10 Tm1 Cr1 36.68(7) 2_666 2_666 ?
O10 Tm1 Cr1 74.28(7) . 2_666 ?
C17 Tm1 Cr1 131.94(11) . 2_666 ?
O3 Tm1 Cr1 115.13(9) 2_666 . ?
O2 Tm1 Cr1 34.91(8) . . ?
O5 Tm1 Cr1 136.06(10) 2_666 . ?
O7 Tm1 Cr1 67.55(9) . . ?
O8 Tm1 Cr1 107.34(9) . . ?
O9 Tm1 Cr1 142.65(9) . . ?
O10 Tm1 Cr1 74.06(7) 2_666 . ?
O10 Tm1 Cr1 36.37(7) . . ?
C17 Tm1 Cr1 127.05(11) . . ?
Cr1 Tm1 Cr1 100.989(17) 2_666 . ?
C1 O1 H1O1 103(9) . . ?
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 1.355(11) . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.483(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.422(9) . ?
C3 N1 1.473(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.377(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.368(10) . ?
C5 N1 1.467(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.366(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.235(6) . ?
C7 O4 1.274(6) . ?
C7 C8 1.523(10) . ?
C8 C9 1.429(16) . ?
C8 C11 1.474(15) . ?
C8 C10 1.565(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O7 1.249(6) . ?
C12 O6 1.271(6) . ?
C12 C13 1.522(8) . ?
C13 C16B 1.447(12) . ?
C13 C14B 1.473(14) . ?
C13 C15B 1.493(14) . ?
C13 C15A 1.515(12) . ?
C13 C16A 1.518(14) . ?
C13 C14A 1.519(14) . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17 O8 1.248(6) . ?
C17 O9 1.278(6) . ?
C17 C18 1.508(7) . ?
C17 Tm1 2.744(5) . ?
C18 C20 1.502(10) . ?
C18 C21 1.523(10) . ?
C18 C19 1.556(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 1.440(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.112(4) . ?
O2 Cr1 1.948(3) . ?
O2 Tm1 2.222(3) . ?
O3 Cr1 1.950(3) . ?
O3 Tm1 2.222(3) 2_666 ?
O4 Cr1 1.984(4) . ?
O5 Tm1 2.327(4) 2_666 ?
O6 Cr1 1.976(4) . ?
O7 Tm1 2.337(4) . ?
O8 Tm1 2.342(4) . ?
O9 Tm1 2.413(4) . ?
O10 Cr1 1.964(3) . ?
O10 Tm1 2.463(3) 2_666 ?
O10 Tm1 2.481(3) . ?
Cr1 Tm1 3.2762(7) 2_666 ?
Cr1 Tm1 3.2985(7) . ?
Tm1 O3 2.222(3) 2_666 ?
Tm1 O5 2.327(4) 2_666 ?
Tm1 O10 2.463(3) 2_666 ?
Tm1 Cr1 3.2762(7) 2_666 ?
O1 H1O1 0.95(2) . ?
