#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:46:07 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716569.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_7716569
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 Yb2'
_chemical_formula_weight         1413.22
_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                106.881(5)
_cell_angle_beta                 91.234(5)
_cell_angle_gamma                93.317(5)
_cell_formula_units_Z            1
_cell_length_a                   11.1858(8)
_cell_length_b                   11.2445(6)
_cell_length_c                   12.2084(6)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.6020
_cell_measurement_theta_min      4.0070
_cell_volume                     1465.75(15)
_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 0.862
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.862
_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       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.833
_diffrn_reflns_theta_min         3.685
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68756
_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    1.601
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0413
_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)+(0.0455P)²+1.7781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5700
_reflns_number_total             6617
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01492h2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7716565--7716569.cif.'
_cod_original_cell_volume        1465.74(15)
_cod_database_code               7716569
_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 0.7027(8) -0.2304(8) 0.4603(6) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.7810 -0.2432 0.4888 0.079 Uiso 1 1 calc R U . . .
H1B H 0.6772 -0.3038 0.3979 0.079 Uiso 1 1 calc R U . . .
C2 C 0.6148(8) -0.2153(8) 0.5554(6) 0.067(2) Uani 1 1 d . . . . .
H2A H 0.5364 -0.2061 0.5245 0.080 Uiso 1 1 calc R U . . .
H2B H 0.6096 -0.2919 0.5770 0.080 Uiso 1 1 calc R U . . .
C3 C 0.6142(10) 0.0105(8) 0.6443(8) 0.085(3) Uani 1 1 d . U . . .
H3A H 0.6897 0.0594 0.6496 0.102 Uiso 1 1 calc R U . . .
H3B H 0.5811 -0.0051 0.5669 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5383(11) 0.0817(8) 0.7172(8) 0.097(4) Uani 1 1 d . U . . .
H4A H 0.4689 0.0905 0.6720 0.116 Uiso 1 1 calc R U . . .
H4B H 0.5781 0.1640 0.7482 0.116 Uiso 1 1 calc R U . . .
C5 C 0.7649(6) -0.1115(9) 0.7047(5) 0.063(2) Uani 1 1 d . . . . .
H5A H 0.7894 -0.1963 0.6792 0.075 Uiso 1 1 calc R U . . .
H5B H 0.8171 -0.0615 0.6705 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7835(7) -0.0666(10) 0.8263(6) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.8422 -0.1156 0.8496 0.083 Uiso 1 1 calc R U . . .
H6B H 0.8171 0.0188 0.8463 0.083 Uiso 1 1 calc R U . . .
C7 C 0.6050(5) -0.3498(5) 0.8512(5) 0.0331(12) Uani 1 1 d . . . . .
C8 C 0.6376(8) -0.4857(6) 0.8073(7) 0.0617(19) Uani 1 1 d . U . . .
C9 C 0.7648(12) -0.4773(10) 0.7596(11) 0.118(4) Uani 1 1 d . U . . .
H9A H 0.8203 -0.4330 0.8209 0.177 Uiso 1 1 calc R U . . .
H9B H 0.7901 -0.5598 0.7260 0.177 Uiso 1 1 calc R U . . .
H9C H 0.7626 -0.4341 0.7025 0.177 Uiso 1 1 calc R U . . .
C10 C 0.5677(14) -0.5546(10) 0.7038(10) 0.131(4) Uani 1 1 d . U . . .
H10A H 0.5651 -0.5049 0.6519 0.196 Uiso 1 1 calc R U . . .
H10B H 0.6044 -0.6306 0.6679 0.196 Uiso 1 1 calc R U . . .
H10C H 0.4877 -0.5736 0.7235 0.196 Uiso 1 1 calc R U . . .
C11 C 0.6541(12) -0.5436(9) 0.9002(9) 0.104(4) Uani 1 1 d . U . . .
H11A H 0.7017 -0.4871 0.9620 0.155 Uiso 1 1 calc R U . . .
H11B H 0.5774 -0.5622 0.9272 0.155 Uiso 1 1 calc R U . . .
H11C H 0.6941 -0.6192 0.8717 0.155 Uiso 1 1 calc R U . . .
C12 C 0.2810(5) -0.1634(5) 0.7227(5) 0.0332(12) Uani 1 1 d . . . . .
C13 C 0.1804(7) -0.2439(7) 0.6447(6) 0.0596(18) Uani 1 1 d D U . . .
C14A C 0.2251(17) -0.3114(17) 0.5295(14) 0.093(3) Uani 0.5 1 d D U P A 1
H14A H 0.2621 -0.2522 0.4956 0.140 Uiso 0.5 1 calc R U P A 1
H14B H 0.2826 -0.3683 0.5385 0.140 Uiso 0.5 1 calc R U P A 1
H14C H 0.1590 -0.3568 0.4808 0.140 Uiso 0.5 1 calc R U P A 1
C15A C 0.0844(15) -0.1682(16) 0.6242(16) 0.083(3) Uani 0.5 1 d D U P A 1
H15A H 0.1177 -0.1037 0.5946 0.124 Uiso 0.5 1 calc R U P A 1
H15B H 0.0260 -0.2201 0.5697 0.124 Uiso 0.5 1 calc R U P A 1
H15C H 0.0468 -0.1313 0.6949 0.124 Uiso 0.5 1 calc R U P A 1
C16A C 0.1257(17) -0.3407(17) 0.6897(17) 0.104(4) Uani 0.5 1 d D U P A 1
H16A H 0.1865 -0.3918 0.7039 0.156 Uiso 0.5 1 calc R U P A 1
H16B H 0.0878 -0.3024 0.7598 0.156 Uiso 0.5 1 calc R U P A 1
H16C H 0.0670 -0.3913 0.6347 0.156 Uiso 0.5 1 calc R U P A 1
C14B C 0.1724(19) -0.2001(18) 0.5382(15) 0.104(4) Uani 0.5 1 d D U P A 2
H14D H 0.2478 -0.2084 0.5016 0.156 Uiso 0.5 1 calc R U P A 2
H14E H 0.1108 -0.2499 0.4862 0.156 Uiso 0.5 1 calc R U P A 2
H14F H 0.1536 -0.1144 0.5595 0.156 Uiso 0.5 1 calc R U P A 2
C15B C 0.0653(15) -0.2336(18) 0.7066(15) 0.093(3) Uani 0.5 1 d D U P A 2
H15D H 0.0747 -0.2621 0.7730 0.140 Uiso 0.5 1 calc R U P A 2
H15E H 0.0453 -0.1482 0.7299 0.140 Uiso 0.5 1 calc R U P A 2
H15F H 0.0025 -0.2837 0.6566 0.140 Uiso 0.5 1 calc R U P A 2
C16B C 0.2146(16) -0.3808(14) 0.6085(16) 0.083(3) Uani 0.5 1 d D U P A 2
H16D H 0.2883 -0.3868 0.5690 0.124 Uiso 0.5 1 calc R U P A 2
H16E H 0.2246 -0.4084 0.6754 0.124 Uiso 0.5 1 calc R U P A 2
H16F H 0.1522 -0.4323 0.5587 0.124 Uiso 0.5 1 calc R U P A 2
C17 C 0.1766(5) 0.1979(5) 0.8719(5) 0.0326(12) Uani 1 1 d . . . . .
C18 C 0.0729(6) 0.2628(6) 0.8361(6) 0.0403(14) Uani 1 1 d . . . . .
C19 C 0.0092(8) 0.1727(10) 0.7320(7) 0.080(3) Uani 1 1 d . . . . .
H19A H -0.0184 0.0985 0.7503 0.121 Uiso 1 1 calc R U . . .
H19B H -0.0580 0.2105 0.7091 0.121 Uiso 1 1 calc R U . . .
H19C H 0.0635 0.1517 0.6705 0.121 Uiso 1 1 calc R U . . .
C20 C -0.0170(8) 0.2934(10) 0.9343(8) 0.086(3) Uani 1 1 d . . . . .
H20A H -0.0443 0.2181 0.9506 0.129 Uiso 1 1 calc R U . . .
H20B H 0.0221 0.3500 1.0017 0.129 Uiso 1 1 calc R U . . .
H20C H -0.0842 0.3312 0.9113 0.129 Uiso 1 1 calc R U . . .
C21 C 0.1169(8) 0.3797(8) 0.8093(9) 0.080(3) Uani 1 1 d . . . . .
H21A H 0.1572 0.4361 0.8760 0.120 Uiso 1 1 calc R U . . .
H21B H 0.1715 0.3594 0.7480 0.120 Uiso 1 1 calc R U . . .
H21C H 0.0500 0.4182 0.7866 0.120 Uiso 1 1 calc R U . . .
C22 C 0.3663(6) -0.2050(6) 0.9545(5) 0.0437(15) Uani 1 1 d . . . . .
H22A H 0.3364 -0.1793 1.0304 0.066 Uiso 1 1 calc R U . . .
H22B H 0.3010 -0.2175 0.8992 0.066 Uiso 1 1 calc R U . . .
H22C H 0.4049 -0.2814 0.9436 0.066 Uiso 1 1 calc R U . . .
N1 N 0.6408(4) -0.1108(4) 0.6603(4) 0.0326(10) Uani 1 1 d . . . . .
O2 O 0.4974(3) 0.0443(3) 0.8075(3) 0.0279(8) Uani 1 1 d . U . . .
O3 O 0.6816(3) -0.0703(3) 0.8879(3) 0.0288(8) Uani 1 1 d . . . . .
O4 O 0.5707(4) -0.3024(3) 0.7743(3) 0.0341(9) Uani 1 1 d . . . . .
O5 O 0.6132(4) -0.2952(3) 0.9555(3) 0.0360(9) Uani 1 1 d . . . . .
O6 O 0.3869(4) -0.1942(4) 0.6984(3) 0.0356(9) Uani 1 1 d . . . . .
O7 O 0.2536(4) -0.0738(4) 0.8036(3) 0.0393(10) Uani 1 1 d . . . . .
O8 O 0.2721(4) 0.1906(4) 0.8168(3) 0.0392(10) Uani 1 1 d . . . . .
O9 O 0.1670(4) 0.1502(4) 0.9520(3) 0.0388(10) Uani 1 1 d . . . . .
O10 O 0.4517(3) -0.1096(3) 0.9400(3) 0.0271(8) Uani 1 1 d . . . . .
Cr1 Cr 0.53354(8) -0.12676(7) 0.79630(6) 0.02450(18) Uani 1 1 d . . . . .
Yb1 Yb 0.36197(2) 0.08501(2) 0.94037(2) 0.02611(9) Uani 1 1 d . . . . .
O1 O 0.7116(9) -0.1284(8) 0.4194(5) 0.114(3) Uani 1 1 d D . . . .
H1O1 H 0.715(13) -0.123(13) 0.343(4) 0.171 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'
Yb Yb -0.3850 5.5486 '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 112.4(7) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 117.3(7) . . ?
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 118.0(6) . . ?
C4 C3 H3A 107.8 . . ?
N1 C3 H3A 107.8 . . ?
C4 C3 H3B 107.8 . . ?
N1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.1 . . ?
C3 C4 O2 119.5(6) . . ?
C3 C4 H4A 107.4 . . ?
O2 C4 H4A 107.4 . . ?
C3 C4 H4B 107.4 . . ?
O2 C4 H4B 107.4 . . ?
H4A C4 H4B 107.0 . . ?
C6 C5 N1 115.9(6) . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N1 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
O3 C6 C5 114.9(6) . . ?
O3 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
O3 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O5 C7 O4 125.3(5) . . ?
O5 C7 C8 119.6(5) . . ?
O4 C7 C8 115.2(5) . . ?
C10 C8 C11 119.4(9) . . ?
C10 C8 C7 112.1(7) . . ?
C11 C8 C7 112.9(6) . . ?
C10 C8 C9 101.4(9) . . ?
C11 C8 C9 104.6(8) . . ?
C7 C8 C9 104.2(7) . . ?
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 125.6(6) . . ?
O7 C12 C13 118.3(6) . . ?
O6 C12 C13 116.2(5) . . ?
C16A C13 C15A 107.6(10) . . ?
C16A C13 C14A 105.7(10) . . ?
C15A C13 C14A 106.8(10) . . ?
C15B C13 C14B 112.5(10) . . ?
C16A C13 C12 113.6(10) . . ?
C15A C13 C12 111.4(9) . . ?
C15B C13 C12 110.1(9) . . ?
C14A C13 C12 111.4(9) . . ?
C14B C13 C12 107.1(10) . . ?
C15B C13 C16B 109.9(9) . . ?
C14B C13 C16B 108.5(9) . . ?
C12 C13 C16B 108.7(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 . . ?
O9 C17 O8 120.4(5) . . ?
O9 C17 C18 120.9(5) . . ?
O8 C17 C18 118.7(5) . . ?
O9 C17 Yb1 58.5(3) . . ?
O8 C17 Yb1 62.0(3) . . ?
C18 C17 Yb1 178.8(4) . . ?
C21 C18 C19 110.3(7) . . ?
C21 C18 C17 111.3(6) . . ?
C19 C18 C17 107.9(5) . . ?
C21 C18 C20 110.3(7) . . ?
C19 C18 C20 108.1(7) . . ?
C17 C18 C20 108.9(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 . . ?
C2 N1 C3 112.4(6) . . ?
C2 N1 C5 110.6(6) . . ?
C3 N1 C5 112.7(7) . . ?
C2 N1 Cr1 112.1(4) . . ?
C3 N1 Cr1 104.5(4) . . ?
C5 N1 Cr1 104.0(3) . . ?
C4 O2 Cr1 112.4(4) . . ?
C4 O2 Yb1 141.6(4) . . ?
Cr1 O2 Yb1 103.23(15) . . ?
C6 O3 Cr1 115.3(4) . . ?
C6 O3 Yb1 137.2(4) . 2_657 ?
Cr1 O3 Yb1 104.40(16) . 2_657 ?
C7 O4 Cr1 126.8(3) . . ?
C7 O5 Yb1 132.6(3) . 2_657 ?
C12 O6 Cr1 125.7(4) . . ?
C12 O7 Yb1 134.3(4) . . ?
C17 O8 Yb1 90.3(3) . . ?
C17 O9 Yb1 94.4(3) . . ?
C22 O10 Cr1 122.1(3) . . ?
C22 O10 Yb1 113.8(3) . . ?
Cr1 O10 Yb1 94.73(13) . . ?
C22 O10 Yb1 113.4(3) . 2_657 ?
Cr1 O10 Yb1 95.05(14) . 2_657 ?
Yb1 O10 Yb1 115.57(14) . 2_657 ?
O3 Cr1 O2 91.65(16) . . ?
O3 Cr1 O10 87.63(15) . . ?
O2 Cr1 O10 88.23(14) . . ?
O3 Cr1 O4 90.05(16) . . ?
O2 Cr1 O4 176.38(15) . . ?
O10 Cr1 O4 95.04(15) . . ?
O3 Cr1 O6 176.48(16) . . ?
O2 Cr1 O6 91.51(16) . . ?
O10 Cr1 O6 94.02(16) . . ?
O4 Cr1 O6 86.71(17) . . ?
O3 Cr1 N1 83.55(17) . . ?
O2 Cr1 N1 84.37(16) . . ?
O10 Cr1 N1 168.30(18) . . ?
O4 Cr1 N1 92.64(17) . . ?
O6 Cr1 N1 95.22(17) . . ?
O3 Cr1 Yb1 98.78(11) . . ?
O2 Cr1 Yb1 41.17(10) . . ?
O10 Cr1 Yb1 48.55(10) . . ?
O4 Cr1 Yb1 141.57(12) . . ?
O6 Cr1 Yb1 84.63(11) . . ?
N1 Cr1 Yb1 125.38(13) . . ?
O3 Cr1 Yb1 40.66(10) . 2_657 ?
O2 Cr1 Yb1 99.29(10) . 2_657 ?
O10 Cr1 Yb1 48.51(11) . 2_657 ?
O4 Cr1 Yb1 84.07(11) . 2_657 ?
O6 Cr1 Yb1 140.05(12) . 2_657 ?
N1 Cr1 Yb1 123.92(13) . 2_657 ?
Yb1 Cr1 Yb1 79.029(18) . 2_657 ?
O2 Yb1 O3 143.75(13) . 2_657 ?
O2 Yb1 O7 81.44(14) . . ?
O3 Yb1 O7 108.55(15) 2_657 . ?
O2 Yb1 O5 108.90(14) . 2_657 ?
O3 Yb1 O5 80.76(14) 2_657 2_657 ?
O7 Yb1 O5 148.98(14) . 2_657 ?
O2 Yb1 O9 135.90(13) . . ?
O3 Yb1 O9 79.98(13) 2_657 . ?
O7 Yb1 O9 76.35(14) . . ?
O5 Yb1 O9 76.36(15) 2_657 . ?
O2 Yb1 O8 83.28(13) . . ?
O3 Yb1 O8 132.63(13) 2_657 . ?
O7 Yb1 O8 76.38(15) . . ?
O5 Yb1 O8 75.99(14) 2_657 . ?
O9 Yb1 O8 54.78(13) . . ?
O2 Yb1 O10 71.21(12) . . ?
O3 Yb1 O10 78.34(12) 2_657 . ?
O7 Yb1 O10 73.50(13) . . ?
O5 Yb1 O10 137.33(13) 2_657 . ?
O9 Yb1 O10 134.52(14) . . ?
O8 Yb1 O10 142.82(12) . . ?
O2 Yb1 O10 79.02(12) . 2_657 ?
O3 Yb1 O10 70.24(12) 2_657 2_657 ?
O7 Yb1 O10 137.36(12) . 2_657 ?
O5 Yb1 O10 73.61(12) 2_657 2_657 ?
O9 Yb1 O10 140.37(13) . 2_657 ?
O8 Yb1 O10 137.27(14) . 2_657 ?
O10 Yb1 O10 64.43(14) . 2_657 ?
O2 Yb1 C17 110.25(15) . . ?
O3 Yb1 C17 106.00(15) 2_657 . ?
O7 Yb1 C17 75.32(16) . . ?
O5 Yb1 C17 73.67(16) 2_657 . ?
O9 Yb1 C17 27.11(15) . . ?
O8 Yb1 C17 27.69(15) . . ?
O10 Yb1 C17 148.16(16) . . ?
O10 Yb1 C17 147.22(15) 2_657 . ?
O2 Yb1 Cr1 35.60(9) . . ?
O3 Yb1 Cr1 114.64(9) 2_657 . ?
O7 Yb1 Cr1 67.92(10) . . ?
O5 Yb1 Cr1 136.25(11) 2_657 . ?
O9 Yb1 Cr1 144.04(11) . . ?
O8 Yb1 Cr1 110.70(9) . . ?
O10 Yb1 Cr1 36.72(8) . . ?
O10 Yb1 Cr1 74.23(8) 2_657 . ?
C17 Yb1 Cr1 131.64(11) . . ?
O2 Yb1 Cr1 115.10(9) . 2_657 ?
O3 Yb1 Cr1 34.94(10) 2_657 2_657 ?
O7 Yb1 Cr1 135.60(11) . 2_657 ?
O5 Yb1 Cr1 67.63(9) 2_657 2_657 ?
O9 Yb1 Cr1 107.38(10) . 2_657 ?
O8 Yb1 Cr1 142.81(10) . 2_657 ?
O10 Yb1 Cr1 74.01(8) . 2_657 ?
O10 Yb1 Cr1 36.44(8) 2_657 2_657 ?
C17 Yb1 Cr1 127.37(11) . 2_657 ?
Cr1 Yb1 Cr1 100.970(18) . 2_657 ?
O2 Yb1 Yb1 72.38(9) . 2_657 ?
O3 Yb1 Yb1 71.37(9) 2_657 2_657 ?
O7 Yb1 Yb1 105.59(10) . 2_657 ?
O5 Yb1 Yb1 105.42(10) 2_657 2_657 ?
O9 Yb1 Yb1 150.42(9) . 2_657 ?
O8 Yb1 Yb1 154.80(10) . 2_657 ?
O10 Yb1 Yb1 32.32(9) . 2_657 ?
O10 Yb1 Yb1 32.11(8) 2_657 2_657 ?
C17 Yb1 Yb1 177.36(12) . 2_657 ?
Cr1 Yb1 Yb1 50.696(15) . 2_657 ?
Cr1 Yb1 Yb1 50.274(14) 2_657 2_657 ?
C1 O1 H1O1 131(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 1.377(11) . ?
C1 C2 1.516(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.475(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.361(10) . ?
C3 N1 1.479(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.368(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.429(9) . ?
C5 N1 1.481(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.384(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.242(6) . ?
C7 O4 1.270(6) . ?
C7 C8 1.534(8) . ?
C8 C10 1.458(13) . ?
C8 C11 1.475(11) . ?
C8 C9 1.558(14) . ?
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 1.247(6) . ?
C12 O6 1.270(7) . ?
C12 C13 1.526(9) . ?
C13 C16A 1.464(17) . ?
C13 C15A 1.470(15) . ?
C13 C15B 1.500(16) . ?
C13 C14A 1.503(16) . ?
C13 C14B 1.521(17) . ?
C13 C16B 1.547(16) . ?
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 O9 1.248(7) . ?
C17 O8 1.269(7) . ?
C17 C18 1.527(7) . ?
C17 Yb1 2.730(5) . ?
C18 C21 1.503(10) . ?
C18 C19 1.509(10) . ?
C18 C20 1.556(10) . ?
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 1.447(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.112(5) . ?
O2 Cr1 1.955(3) . ?
O2 Yb1 2.211(3) . ?
O3 Cr1 1.945(4) . ?
O3 Yb1 2.213(3) 2_657 ?
O4 Cr1 1.984(4) . ?
O5 Yb1 2.333(4) 2_657 ?
O6 Cr1 1.985(4) . ?
O7 Yb1 2.319(4) . ?
O8 Yb1 2.410(4) . ?
O9 Yb1 2.335(4) . ?
O10 Cr1 1.961(3) . ?
O10 Yb1 2.459(3) . ?
O10 Yb1 2.474(4) 2_657 ?
Cr1 Yb1 3.2694(8) . ?
Cr1 Yb1 3.2893(8) 2_657 ?
Yb1 O3 2.213(3) 2_657 ?
Yb1 O5 2.333(4) 2_657 ?
Yb1 O10 2.474(4) 2_657 ?
Yb1 Cr1 3.2893(8) 2_657 ?
Yb1 Yb1 4.1731(5) 2_657 ?
O1 H1O1 0.95(2) . ?
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
O1 C1 C2 N1 -61.0(11) . . . . ?
N1 C3 C4 O2 5.3(18) . . . . ?
N1 C5 C6 O3 22.0(12) . . . . ?
O5 C7 C8 C10 149.1(9) . . . . ?
O4 C7 C8 C10 -30.6(11) . . . . ?
O5 C7 C8 C11 10.9(11) . . . . ?
O4 C7 C8 C11 -168.9(8) . . . . ?
O5 C7 C8 C9 -102.0(8) . . . . ?
O4 C7 C8 C9 78.2(8) . . . . ?
O7 C12 C13 C16A -83.6(11) . . . . ?
O6 C12 C13 C16A 96.6(10) . . . . ?
O7 C12 C13 C15A 38.0(11) . . . . ?
O6 C12 C13 C15A -141.8(10) . . . . ?
O7 C12 C13 C15B -23.5(11) . . . . ?
O6 C12 C13 C15B 156.7(9) . . . . ?
O7 C12 C13 C14A 157.2(9) . . . . ?
O6 C12 C13 C14A -22.6(11) . . . . ?
O7 C12 C13 C14B 99.0(10) . . . . ?
O6 C12 C13 C14B -80.7(10) . . . . ?
O7 C12 C13 C16B -144.0(9) . . . . ?
O6 C12 C13 C16B 36.3(11) . . . . ?
O9 C17 C18 C21 139.5(7) . . . . ?
O8 C17 C18 C21 -42.2(8) . . . . ?
O9 C17 C18 C19 -99.4(7) . . . . ?
O8 C17 C18 C19 78.9(8) . . . . ?
O9 C17 C18 C20 17.6(9) . . . . ?
O8 C17 C18 C20 -164.0(7) . . . . ?
C1 C2 N1 C3 75.5(9) . . . . ?
C1 C2 N1 C5 -51.5(9) . . . . ?
C1 C2 N1 Cr1 -167.1(6) . . . . ?
C4 C3 N1 C2 124.8(11) . . . . ?
C4 C3 N1 C5 -109.3(11) . . . . ?
C4 C3 N1 Cr1 2.9(12) . . . . ?
C6 C5 N1 C2 -147.7(8) . . . . ?
C6 C5 N1 C3 85.5(9) . . . . ?
C6 C5 N1 Cr1 -27.1(9) . . . . ?
C3 C4 O2 Cr1 -11.4(14) . . . . ?
C3 C4 O2 Yb1 -167.9(7) . . . . ?
C5 C6 O3 Cr1 -3.4(10) . . . . ?
C5 C6 O3 Yb1 153.0(5) . . . 2_657 ?
O5 C7 O4 Cr1 5.4(9) . . . . ?
C8 C7 O4 Cr1 -174.9(5) . . . . ?
O4 C7 O5 Yb1 -24.0(9) . . . 2_657 ?
C8 C7 O5 Yb1 156.3(5) . . . 2_657 ?
O7 C12 O6 Cr1 10.8(8) . . . . ?
C13 C12 O6 Cr1 -169.4(4) . . . . ?
O6 C12 O7 Yb1 4.2(9) . . . . ?
C13 C12 O7 Yb1 -175.5(5) . . . . ?
O9 C17 O8 Yb1 -2.7(6) . . . . ?
C18 C17 O8 Yb1 178.9(5) . . . . ?
O8 C17 O9 Yb1 2.8(6) . . . . ?
C18 C17 O9 Yb1 -178.9(5) . . . . ?
