#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:46:07 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293819 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/65/7716566.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_7716566
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 Er2 N2 O20'
_chemical_formula_weight         1401.66
_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                106.575(4)
_cell_angle_beta                 91.167(4)
_cell_angle_gamma                93.723(4)
_cell_formula_units_Z            1
_cell_length_a                   11.1602(5)
_cell_length_b                   11.2588(5)
_cell_length_c                   12.2291(5)
_cell_measurement_reflns_used    4962
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7130
_cell_measurement_theta_min      3.8650
_cell_volume                     1468.42(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 0.981
_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  0.0424
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_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            11491
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.662
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93358
_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    1.585
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6301
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0399
_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)+(0.0381P)²+2.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5405
_reflns_number_total             6301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01492h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7716565--7716569.cif.'
_cod_original_cell_volume        1468.44(12)
_cod_database_code               7716566
_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 -0.2009(7) 0.7309(8) 1.0406(6) 0.064(2) Uani 1 1 d . . . . .
H1A H -0.1743 0.8044 1.1020 0.076 Uiso 1 1 calc R U . . .
H1B H -0.2802 0.7430 1.0136 0.076 Uiso 1 1 calc R U . . .
C2 C -0.1152(7) 0.7165(8) 0.9440(6) 0.066(2) Uani 1 1 d . . . . .
H2A H -0.1120 0.7925 0.9214 0.079 Uiso 1 1 calc R U . . .
H2B H -0.0356 0.7094 0.9738 0.079 Uiso 1 1 calc R U . . .
C3 C -0.2647(6) 0.6103(9) 0.7962(5) 0.067(2) Uani 1 1 d . . . . .
H3A H -0.3164 0.5590 0.8301 0.081 Uiso 1 1 calc R U . . .
H3B H -0.2899 0.6943 0.8222 0.081 Uiso 1 1 calc R U . . .
C4 C -0.2841(6) 0.5669(10) 0.6755(6) 0.075(3) Uani 1 1 d . . . . .
H4A H -0.3189 0.4819 0.6555 0.090 Uiso 1 1 calc R U . . .
H4B H -0.3426 0.6166 0.6531 0.090 Uiso 1 1 calc R U . . .
C5 C -0.1125(9) 0.4924(8) 0.8585(7) 0.084(3) Uani 1 1 d . U . . .
H5A H -0.0739 0.5107 0.9339 0.100 Uiso 1 1 calc R U . . .
H5B H -0.1878 0.4447 0.8597 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0420(11) 0.4187(8) 0.7835(8) 0.102(4) Uani 1 1 d . U . . .
H6A H -0.0868 0.3389 0.7524 0.122 Uiso 1 1 calc R U . . .
H6B H 0.0269 0.4046 0.8266 0.122 Uiso 1 1 calc R U . . .
C7 C -0.1034(5) 0.8508(5) 0.6494(5) 0.0324(12) Uani 1 1 d . . . . .
C8 C -0.1343(8) 0.9849(6) 0.6922(6) 0.0630(19) Uani 1 1 d . U . . .
C9 C -0.2646(11) 0.9741(10) 0.7403(11) 0.127(4) Uani 1 1 d . U . . .
H9A H -0.2611 0.9353 0.8006 0.191 Uiso 1 1 calc R U . . .
H9B H -0.2926 1.0556 0.7693 0.191 Uiso 1 1 calc R U . . .
H9C H -0.3188 0.9250 0.6800 0.191 Uiso 1 1 calc R U . . .
C10 C -0.1507(12) 1.0445(8) 0.6024(9) 0.109(4) Uani 1 1 d . U . . .
H10A H -0.1969 0.9883 0.5394 0.164 Uiso 1 1 calc R U . . .
H10B H -0.1924 1.1183 0.6314 0.164 Uiso 1 1 calc R U . . .
H10C H -0.0736 1.0661 0.5771 0.164 Uiso 1 1 calc R U . . .
C11 C -0.0666(13) 1.0529(9) 0.7969(10) 0.140(4) Uani 1 1 d . U . . .
H11A H -0.0637 1.0016 0.8474 0.210 Uiso 1 1 calc R U . . .
H11B H 0.0137 1.0748 0.7789 0.210 Uiso 1 1 calc R U . . .
H11C H -0.1051 1.1270 0.8333 0.210 Uiso 1 1 calc R U . . .
C12 C 0.2192(5) 0.6626(5) 0.7784(5) 0.0350(13) Uani 1 1 d . . . . .
C13 C 0.3196(6) 0.7429(7) 0.8579(6) 0.0596(17) Uani 1 1 d D U . . .
C14A C 0.3272(18) 0.7003(18) 0.9637(14) 0.105(4) Uani 0.5 1 d D U P A 1
H14A H 0.3898 0.7497 1.0148 0.158 Uiso 0.5 1 calc R U P A 1
H14B H 0.2519 0.7096 1.0006 0.158 Uiso 0.5 1 calc R U P A 1
H14C H 0.3447 0.6146 0.9431 0.158 Uiso 0.5 1 calc R U P A 1
C15A C 0.2928(15) 0.8805(14) 0.8884(15) 0.083(3) Uani 0.5 1 d D U P A 1
H15A H 0.2883 0.9060 0.8200 0.124 Uiso 0.5 1 calc R U P A 1
H15B H 0.2176 0.8914 0.9255 0.124 Uiso 0.5 1 calc R U P A 1
H15C H 0.3558 0.9301 0.9389 0.124 Uiso 0.5 1 calc R U P A 1
C16A C 0.4394(14) 0.7260(17) 0.7974(14) 0.096(4) Uani 0.5 1 d D U P A 1
H16A H 0.4344 0.7532 0.7299 0.145 Uiso 0.5 1 calc R U P A 1
H16B H 0.5030 0.7744 0.8479 0.145 Uiso 0.5 1 calc R U P A 1
H16C H 0.4556 0.6399 0.7766 0.145 Uiso 0.5 1 calc R U P A 1
C14B C 0.2796(15) 0.8133(16) 0.9699(13) 0.096(4) Uani 0.5 1 d D U P A 2
H14D H 0.2391 0.7573 1.0057 0.145 Uiso 0.5 1 calc R U P A 2
H14E H 0.3480 0.8559 1.0170 0.145 Uiso 0.5 1 calc R U P A 2
H14F H 0.2256 0.8729 0.9602 0.145 Uiso 0.5 1 calc R U P A 2
C15B C 0.3818(17) 0.8314(16) 0.8047(15) 0.105(4) Uani 0.5 1 d D U P A 2
H15D H 0.4086 0.7869 0.7312 0.158 Uiso 0.5 1 calc R U P A 2
H15E H 0.3273 0.8909 0.7958 0.158 Uiso 0.5 1 calc R U P A 2
H15F H 0.4497 0.8739 0.8526 0.158 Uiso 0.5 1 calc R U P A 2
C16B C 0.4150(14) 0.6606(15) 0.8806(14) 0.083(3) Uani 0.5 1 d D U P A 2
H16D H 0.4439 0.6126 0.8093 0.124 Uiso 0.5 1 calc R U P A 2
H16E H 0.4806 0.7118 0.9259 0.124 Uiso 0.5 1 calc R U P A 2
H16F H 0.3805 0.6057 0.9208 0.124 Uiso 0.5 1 calc R U P A 2
C17 C 0.3231(5) 0.2998(5) 0.6280(5) 0.0351(13) Uani 1 1 d . . . . .
C18 C 0.4271(5) 0.2346(6) 0.6635(5) 0.0405(14) Uani 1 1 d . . . . .
C19 C 0.3813(8) 0.1157(8) 0.6872(9) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.3410 0.0611 0.6197 0.128 Uiso 1 1 calc R U . . .
H19B H 0.4477 0.0762 0.7092 0.128 Uiso 1 1 calc R U . . .
H19C H 0.3261 0.1342 0.7479 0.128 Uiso 1 1 calc R U . . .
C20 C 0.4907(7) 0.3224(9) 0.7674(7) 0.078(3) Uani 1 1 d . . . . .
H20A H 0.5190 0.3972 0.7503 0.116 Uiso 1 1 calc R U . . .
H20B H 0.4361 0.3421 0.8286 0.116 Uiso 1 1 calc R U . . .
H20C H 0.5577 0.2841 0.7898 0.116 Uiso 1 1 calc R U . . .
C21 C 0.5181(7) 0.2063(10) 0.5661(7) 0.089(3) Uani 1 1 d . . . . .
H21A H 0.4794 0.1502 0.4985 0.133 Uiso 1 1 calc R U . . .
H21B H 0.5454 0.2823 0.5505 0.133 Uiso 1 1 calc R U . . .
H21C H 0.5855 0.1691 0.5893 0.133 Uiso 1 1 calc R U . . .
C22 C 0.1346(5) 0.7054(5) 0.5453(5) 0.0411(14) Uani 1 1 d . . . . .
H22A H 0.1646 0.6795 0.4698 0.062 Uiso 1 1 calc R U . . .
H22B H 0.0957 0.7811 0.5552 0.062 Uiso 1 1 calc R U . . .
H22C H 0.2001 0.7189 0.6006 0.062 Uiso 1 1 calc R U . . .
N1 N -0.1411(4) 0.6111(4) 0.8400(4) 0.0333(10) Uani 1 1 d . . . . .
O2 O -0.1825(3) 0.5704(3) 0.6129(3) 0.0283(8) Uani 1 1 d . . . . .
O3 O 0.0005(3) 0.4555(3) 0.6938(3) 0.0299(8) Uani 1 1 d . U . . .
O4 O -0.0694(4) 0.8017(3) 0.7252(3) 0.0347(9) Uani 1 1 d . . . . .
O5 O -0.1114(4) 0.7966(3) 0.5454(3) 0.0382(9) Uani 1 1 d . . . . .
O6 O 0.1135(3) 0.6931(4) 0.8014(3) 0.0353(9) Uani 1 1 d . . . . .
O7 O 0.2470(3) 0.5730(4) 0.6985(3) 0.0386(9) Uani 1 1 d . . . . .
O8 O 0.2281(4) 0.3065(4) 0.6829(3) 0.0391(10) Uani 1 1 d . . . . .
O9 O 0.3348(4) 0.3482(4) 0.5486(3) 0.0402(10) Uani 1 1 d . . . . .
O10 O 0.0492(3) 0.6099(3) 0.5608(3) 0.0269(8) Uani 1 1 d . . . . .
Cr1 Cr -0.03342(7) 0.62646(7) 0.70403(7) 0.02524(18) Uani 1 1 d . . . . .
Er1 Er 0.13794(2) 0.41410(2) 0.55987(2) 0.02654(9) Uani 1 1 d . . . . .
O1 O -0.2079(9) 0.6315(8) 1.0816(5) 0.121(3) Uani 1 1 d D . . . .
H1O H -0.215(12) 0.632(13) 1.159(4) 0.182 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'
Er Er -0.2586 4.9576 '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 112.5(7) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 117.9(6) . . ?
N1 C2 H2A 107.8 . . ?
C1 C2 H2A 107.8 . . ?
N1 C2 H2B 107.8 . . ?
C1 C2 H2B 107.8 . . ?
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 115.3(6) . . ?
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 118.4(5) . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
N1 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
C5 C6 O3 119.7(6) . . ?
C5 C6 H6A 107.4 . . ?
O3 C6 H6A 107.4 . . ?
C5 C6 H6B 107.4 . . ?
O3 C6 H6B 107.4 . . ?
H6A C6 H6B 106.9 . . ?
O5 C7 O4 124.3(5) . . ?
O5 C7 C8 119.6(5) . . ?
O4 C7 C8 116.0(5) . . ?
C10 C8 C11 119.3(9) . . ?
C10 C8 C7 114.1(6) . . ?
C11 C8 C7 112.4(7) . . ?
C10 C8 C9 104.5(8) . . ?
C11 C8 C9 100.4(9) . . ?
C7 C8 C9 103.2(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(5) . . ?
O7 C12 C13 118.5(5) . . ?
O6 C12 C13 115.9(5) . . ?
C14B C13 C15B 108.3(9) . . ?
C14B C13 C16B 106.6(9) . . ?
C15B C13 C16B 106.2(9) . . ?
C14B C13 C12 114.2(9) . . ?
C15B C13 C12 111.3(10) . . ?
C14A C13 C12 108.2(10) . . ?
C16B C13 C12 109.7(8) . . ?
C14A C13 C16A 109.6(9) . . ?
C12 C13 C16A 109.3(8) . . ?
C14A C13 C15A 110.7(9) . . ?
C12 C13 C15A 110.0(8) . . ?
C16A C13 C15A 109.1(9) . . ?
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 121.3(5) . . ?
O9 C17 C18 120.0(5) . . ?
O8 C17 C18 118.6(5) . . ?
O9 C17 Er1 59.2(3) . . ?
O8 C17 Er1 62.2(3) . . ?
C18 C17 Er1 178.9(4) . . ?
C20 C18 C19 111.0(7) . . ?
C20 C18 C17 108.2(5) . . ?
C19 C18 C17 110.7(6) . . ?
C20 C18 C21 107.8(6) . . ?
C19 C18 C21 110.1(7) . . ?
C17 C18 C21 109.0(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 113.6(7) . . ?
C3 N1 C2 110.5(5) . . ?
C5 N1 C2 111.8(6) . . ?
C3 N1 Cr1 104.2(3) . . ?
C5 N1 Cr1 104.2(3) . . ?
C2 N1 Cr1 112.2(4) . . ?
C4 O2 Cr1 114.8(4) . . ?
C4 O2 Er1 137.9(4) . 2_566 ?
Cr1 O2 Er1 104.26(15) . 2_566 ?
C6 O3 Cr1 112.3(4) . . ?
C6 O3 Er1 142.0(4) . . ?
Cr1 O3 Er1 102.99(15) . . ?
C7 O4 Cr1 127.7(3) . . ?
C7 O5 Er1 133.0(4) . 2_566 ?
C12 O6 Cr1 126.2(3) . . ?
C12 O7 Er1 134.4(4) . . ?
C17 O8 Er1 90.3(3) . . ?
C17 O9 Er1 93.9(3) . . ?
C22 O10 Cr1 122.4(3) . . ?
C22 O10 Er1 114.3(3) . . ?
Cr1 O10 Er1 94.97(13) . . ?
C22 O10 Er1 112.6(3) . 2_566 ?
Cr1 O10 Er1 95.18(13) . 2_566 ?
Er1 O10 Er1 115.40(14) . 2_566 ?
O2 Cr1 O3 91.48(16) . . ?
O2 Cr1 O10 87.89(15) . . ?
O3 Cr1 O10 88.61(14) . . ?
O2 Cr1 O6 176.43(15) . . ?
O3 Cr1 O6 91.66(16) . . ?
O10 Cr1 O6 93.90(15) . . ?
O2 Cr1 O4 89.90(16) . . ?
O3 Cr1 O4 176.27(15) . . ?
O10 Cr1 O4 94.90(15) . . ?
O6 Cr1 O4 86.86(17) . . ?
O2 Cr1 N1 83.58(17) . . ?
O3 Cr1 N1 84.21(16) . . ?
O10 Cr1 N1 168.68(18) . . ?
O6 Cr1 N1 95.04(17) . . ?
O4 Cr1 N1 92.50(17) . . ?
O2 Cr1 Er1 98.83(10) . . ?
O3 Cr1 Er1 41.58(10) . . ?
O10 Cr1 Er1 48.52(10) . . ?
O6 Cr1 Er1 84.66(11) . . ?
O4 Cr1 Er1 141.49(11) . . ?
N1 Cr1 Er1 125.61(13) . . ?
O2 Cr1 Er1 40.89(10) . 2_566 ?
O3 Cr1 Er1 99.44(11) . 2_566 ?
O10 Cr1 Er1 48.54(11) . 2_566 ?
O6 Cr1 Er1 139.97(12) . 2_566 ?
O4 Cr1 Er1 83.86(11) . 2_566 ?
N1 Cr1 Er1 124.15(14) . 2_566 ?
Er1 Cr1 Er1 78.967(18) . 2_566 ?
O2 Er1 O3 143.62(13) 2_566 . ?
O2 Er1 O7 109.11(14) 2_566 . ?
O3 Er1 O7 80.82(13) . . ?
O2 Er1 O5 80.42(13) 2_566 2_566 ?
O3 Er1 O5 109.27(14) . 2_566 ?
O7 Er1 O5 149.22(14) . 2_566 ?
O2 Er1 O9 80.05(13) 2_566 . ?
O3 Er1 O9 135.93(13) . . ?
O7 Er1 O9 76.62(14) . . ?
O5 Er1 O9 76.42(15) 2_566 . ?
O2 Er1 O8 132.23(12) 2_566 . ?
O3 Er1 O8 83.81(12) . . ?
O7 Er1 O8 76.38(14) . . ?
O5 Er1 O8 75.98(14) 2_566 . ?
O9 Er1 O8 54.39(13) . . ?
O2 Er1 O10 78.58(11) 2_566 . ?
O3 Er1 O10 70.85(12) . . ?
O7 Er1 O10 73.31(13) . . ?
O5 Er1 O10 137.31(13) 2_566 . ?
O9 Er1 O10 134.55(13) . . ?
O8 Er1 O10 142.95(12) . . ?
O2 Er1 O10 70.00(12) 2_566 2_566 ?
O3 Er1 O10 79.20(12) . 2_566 ?
O7 Er1 O10 137.32(12) . 2_566 ?
O5 Er1 O10 73.39(13) 2_566 2_566 ?
O9 Er1 O10 140.25(12) . 2_566 ?
O8 Er1 O10 137.41(13) . 2_566 ?
O10 Er1 O10 64.60(14) . 2_566 ?
O2 Er1 C17 105.88(15) 2_566 . ?
O3 Er1 C17 110.50(15) . . ?
O7 Er1 C17 75.59(16) . . ?
O5 Er1 C17 73.64(16) 2_566 . ?
O9 Er1 C17 26.99(15) . . ?
O8 Er1 C17 27.42(14) . . ?
O10 Er1 C17 148.20(15) . . ?
O10 Er1 C17 146.99(15) 2_566 . ?
O2 Er1 Cr1 114.66(9) 2_566 . ?
O3 Er1 Cr1 35.43(9) . . ?
O7 Er1 Cr1 67.52(9) . . ?
O5 Er1 Cr1 136.37(10) 2_566 . ?
O9 Er1 Cr1 143.94(11) . . ?
O8 Er1 Cr1 111.09(9) . . ?
O10 Er1 Cr1 36.51(7) . . ?
O10 Er1 Cr1 74.42(7) 2_566 . ?
C17 Er1 Cr1 131.80(11) . . ?
O2 Er1 Cr1 34.85(9) 2_566 2_566 ?
O3 Er1 Cr1 115.10(10) . 2_566 ?
O7 Er1 Cr1 135.95(10) . 2_566 ?
O5 Er1 Cr1 67.34(10) 2_566 2_566 ?
O9 Er1 Cr1 107.41(10) . 2_566 ?
O8 Er1 Cr1 142.48(10) . 2_566 ?
O10 Er1 Cr1 74.26(8) . 2_566 ?
O10 Er1 Cr1 36.27(7) 2_566 2_566 ?
C17 Er1 Cr1 127.14(11) . 2_566 ?
Cr1 Er1 Cr1 101.034(18) . 2_566 ?
C1 O1 H1O 127(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 1.350(10) . ?
C1 C2 1.514(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.479(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.423(9) . ?
C3 N1 1.468(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.386(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.353(9) . ?
C5 N1 1.471(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O3 1.362(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O5 1.243(6) . ?
C7 O4 1.270(6) . ?
C7 C8 1.515(8) . ?
C8 C10 1.455(11) . ?
C8 C11 1.457(13) . ?
C8 C9 1.590(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 1.249(6) . ?
C12 O6 1.265(6) . ?
C12 C13 1.529(9) . ?
C13 C14B 1.468(14) . ?
C13 C15B 1.482(16) . ?
C13 C14A 1.505(16) . ?
C13 C16B 1.527(14) . ?
C13 C16A 1.538(14) . ?
C13 C15A 1.538(15) . ?
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 1.246(7) . ?
C17 O8 1.262(6) . ?
C17 C18 1.532(7) . ?
C17 Er1 2.740(5) . ?
C18 C20 1.500(11) . ?
C18 C19 1.509(10) . ?
C18 C21 1.558(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 1.446(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
N1 Cr1 2.112(4) . ?
O2 Cr1 1.949(4) . ?
O2 Er1 2.232(3) 2_566 ?
O3 Cr1 1.956(4) . ?
O3 Er1 2.239(3) . ?
O4 Cr1 1.984(4) . ?
O5 Er1 2.350(4) 2_566 ?
O6 Cr1 1.980(4) . ?
O7 Er1 2.336(4) . ?
O8 Er1 2.425(4) . ?
O9 Er1 2.358(4) . ?
O10 Cr1 1.963(3) . ?
O10 Er1 2.472(3) . ?
O10 Er1 2.487(4) 2_566 ?
Cr1 Er1 3.2875(8) . ?
Cr1 Er1 3.3048(9) 2_566 ?
Er1 O2 2.232(3) 2_566 ?
Er1 O5 2.350(4) 2_566 ?
Er1 O10 2.487(4) 2_566 ?
Er1 Cr1 3.3048(9) 2_566 ?
O1 H1O 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 60.2(11) . . . . ?
N1 C3 C4 O2 -20.8(12) . . . . ?
N1 C5 C6 O3 0.1(17) . . . . ?
O5 C7 C8 C10 -10.4(11) . . . . ?
O4 C7 C8 C10 169.0(8) . . . . ?
O5 C7 C8 C11 -150.4(9) . . . . ?
O4 C7 C8 C11 29.1(11) . . . . ?
O5 C7 C8 C9 102.3(8) . . . . ?
O4 C7 C8 C9 -78.2(8) . . . . ?
O7 C12 C13 C14B -158.3(9) . . . . ?
O6 C12 C13 C14B 20.8(11) . . . . ?
O7 C12 C13 C15B 78.6(10) . . . . ?
O6 C12 C13 C15B -102.3(9) . . . . ?
O7 C12 C13 C14A -98.3(10) . . . . ?
O6 C12 C13 C14A 80.8(10) . . . . ?
O7 C12 C13 C16B -38.7(10) . . . . ?
O6 C12 C13 C16B 140.4(9) . . . . ?
O7 C12 C13 C16A 20.9(11) . . . . ?
O6 C12 C13 C16A -160.0(9) . . . . ?
O7 C12 C13 C15A 140.7(9) . . . . ?
O6 C12 C13 C15A -40.2(10) . . . . ?
O9 C17 C18 C20 99.6(7) . . . . ?
O8 C17 C18 C20 -78.2(7) . . . . ?
O9 C17 C18 C19 -138.6(7) . . . . ?
O8 C17 C18 C19 43.7(8) . . . . ?
O9 C17 C18 C21 -17.4(9) . . . . ?
O8 C17 C18 C21 164.9(6) . . . . ?
C4 C3 N1 C5 -86.9(9) . . . . ?
C4 C3 N1 C2 146.6(8) . . . . ?
C4 C3 N1 Cr1 25.9(9) . . . . ?
C6 C5 N1 C3 105.5(11) . . . . ?
C6 C5 N1 C2 -128.6(10) . . . . ?
C6 C5 N1 Cr1 -7.2(12) . . . . ?
C1 C2 N1 C3 52.8(9) . . . . ?
C1 C2 N1 C5 -74.7(9) . . . . ?
C1 C2 N1 Cr1 168.6(6) . . . . ?
C3 C4 O2 Cr1 2.9(10) . . . . ?
C3 C4 O2 Er1 -153.3(6) . . . 2_566 ?
C5 C6 O3 Cr1 8.1(14) . . . . ?
C5 C6 O3 Er1 164.9(7) . . . . ?
O5 C7 O4 Cr1 -5.5(8) . . . . ?
C8 C7 O4 Cr1 175.0(5) . . . . ?
O4 C7 O5 Er1 24.3(9) . . . 2_566 ?
C8 C7 O5 Er1 -156.3(5) . . . 2_566 ?
O7 C12 O6 Cr1 -10.8(9) . . . . ?
C13 C12 O6 Cr1 170.1(5) . . . . ?
O6 C12 O7 Er1 -3.4(10) . . . . ?
C13 C12 O7 Er1 175.6(4) . . . . ?
O9 C17 O8 Er1 3.2(6) . . . . ?
C18 C17 O8 Er1 -179.1(5) . . . . ?
O8 C17 O9 Er1 -3.3(6) . . . . ?
C18 C17 O9 Er1 179.1(5) . . . . ?
