#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:58:34 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570987.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_1570987
loop_
_publ_author_name
'Dunstan, Maja A.'
'Giansiracusa, Marcus J.'
'Calvello, Simone'
'Sorace, Lorenzo'
'Krause-Heuer, Anwen M'
'Soncini, Alessandro'
'Mole, Richard A.'
'Boskovic, Colette'
_publ_section_title
;
 Ab initio-based determination of lanthanoid-radical exchange as
 visualised by inelastic neutron scattering.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4466
_journal_page_last               4477
_journal_paper_doi               10.1039/d3sc04229d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H40 B2 Er N12 O2'
_chemical_formula_sum            'C32 H40 B2 Er N12 O2'
_chemical_formula_weight         813.64
_chemical_name_systematic
erbium(III)bis(tris-pyrazolylborato)(3,5-di-tert-butylsemiquinonato)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-10 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.59650(10)
_cell_length_b                   14.87660(10)
_cell_length_c                   19.51760(10)
_cell_measurement_reflns_used    32510
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.8430
_cell_measurement_theta_min      3.5550
_cell_volume                     3618.96(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  25.00   0.50    0.41    --  -48.30  19.00-120.00  110
  2  ω    -69.00  19.00   0.50    0.41    --  -48.30  77.00 -60.00  176
  3  ω      2.00  61.00   0.50    0.41    --   48.30 -57.00 150.00  118
  4  ω     43.00  91.00   0.50    0.41    --   48.30-125.00  30.00   96
  5  ω     44.00  71.00   0.50    1.64    --  107.75 -61.00  90.00   54
  6  ω     52.00  78.00   0.50    1.64    --  107.75 -94.00  90.00   52
  7  ω     81.00 106.00   0.50    1.64    --  107.75 -94.00  90.00   50
  8  ω     83.00 110.00   0.50    1.64    --  107.75-125.00  60.00   54
  9  ω     74.00 106.00   0.50    1.64    --  107.75 -94.00  60.00   64
 10  ω     78.00 106.00   0.50    1.64    --  107.75 -94.00   0.00   56
 11  ω     81.00 107.00   0.50    1.64    --  107.75-125.00 -60.00   52
 12  ω     74.00 101.00   0.50    1.64    --  107.75 -77.00 -60.00   54
 13  ω     72.00 106.00   0.50    1.64    --  107.75 -94.00 -60.00   68
 14  ω     55.00 107.00   0.50    1.64    --  107.75-108.00 -49.52  104
 15  ω     64.00 106.00   0.50    1.64    --  107.75 -97.00  39.47   84
 16  ω     59.00  95.00   0.50    1.64    --  107.75 -77.00 -30.00   72
 17  ω     38.00  64.00   0.50    1.64    --  107.75 -77.00  30.00   52
 18  ω     36.00  63.00   0.50    1.64    --  107.75 -94.00  60.00   54
 19  ω     42.00 105.00   0.50    1.64    --  107.75 -94.00 120.00  126
 20  ω     67.00 106.00   0.50    1.64    --  107.75 -98.00 170.00   78
 21  ω     37.00  65.00   0.50    1.64    --  107.75-125.00  60.00   56
 22  ω     43.00  69.00   0.50    1.64    --  107.75 -94.00   0.00   52
 23  ω     42.00  69.00   0.50    1.64    --  107.75 -61.00 -60.00   54
 24  ω     40.00  67.00   0.50    1.64    --  107.75 -94.00 -60.00   54
 25  ω     37.00  70.00   0.50    1.64    --  107.75 -77.00 -60.00   66
 26  ω     56.00  88.00   0.50    1.64    --  107.75 -77.00-120.00   64
 27  ω     81.00 106.00   0.50    1.64    --  107.75 -94.00-150.00   50
 28  ω     78.00 105.00   0.50    1.64    --  107.75 -94.00-180.00   54
 29  ω     55.00  91.00   0.50    1.64    --  107.75 -77.00-150.00   72
 30  ω     41.00  69.00   0.50    1.64    --  107.75 -61.00-150.00   56
 31  ω     53.00  91.00   0.50    1.64    --  107.75 -77.00-180.00   76
 32  ω     39.00  74.00   0.50    1.64    --  107.75 -94.00-180.00   70
 33  ω     39.00  64.00   0.50    1.64    --  107.75 -94.00-150.00   50
 34  ω     98.00 155.00   0.50    1.64    --  107.75  15.00   0.00  114
 35  ω     98.00 153.00   0.50    1.64    --  107.75  30.00 -60.00  110
 36  ω    103.00 174.00   0.50    1.64    --  107.75  30.00-150.00  142
 37  ω    104.00 174.00   0.50    1.64    --  107.75  30.00 -90.00  140
 38  ω     97.00 163.00   0.50    1.64    --  107.75  15.00-180.00  132
 39  ω     99.00 166.00   0.50    1.64    --  107.75  30.00-120.00  134
 40  ω     97.00 164.00   0.50    1.64    --  107.75  15.00  30.00  134
 41  ω     97.00 155.00   0.50    1.64    --  107.75  15.00 150.00  116
 42  ω    100.00 150.00   0.50    1.64    --  107.75  30.00  90.00  100
 43  ω     36.00  61.00   0.50    1.64    --  107.75 -61.00  30.00   50
 44  ω     39.00  65.00   0.50    1.64    --  107.75 -61.00  60.00   52
 45  ω     36.00  69.00   0.50    1.64    --  107.75 -61.00 120.00   66
 46  ω     40.00  66.00   0.50    1.64    --  107.75 -77.00 150.00   52
 47  ω     37.00  62.00   0.50    1.64    --  107.75 -77.00  60.00   50
 48  ω     36.00  61.00   0.50    1.64    --  107.75 -61.00   0.00   50
 49  ω   -114.00 -40.00   0.50    0.41    --  -48.30 -77.00 120.00  148
 50  ω   -114.00  10.00   0.50    0.41    --  -48.30   0.00  90.00  248
 51  ω   -136.00-111.00   0.50    1.64    --  -86.25 -45.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057828000
_diffrn_orient_matrix_UB_12      0.0520785000
_diffrn_orient_matrix_UB_13      0.0195141000
_diffrn_orient_matrix_UB_21      -0.0636144000
_diffrn_orient_matrix_UB_22      0.0881895000
_diffrn_orient_matrix_UB_23      0.0020162000
_diffrn_orient_matrix_UB_31      -0.0065223000
_diffrn_orient_matrix_UB_32      -0.0155073000
_diffrn_orient_matrix_UB_33      0.0772991000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54321
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.074
_diffrn_reflns_theta_min         3.546
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1640
_exptl_crystal_preparation
'Reactino of KTp, dbsq-, and Er(III) nitrate hexahydrate in methanol.'
_exptl_crystal_recrystallization_method 'Crystallisation from n-hexane at -18C.'
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0262
_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)+(0.0326P)²+3.9293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7387
_reflns_number_total             7666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04229d3.cif
_cod_data_source_block           er-dbsq
_cod_depositor_comments
'Adding full bibliography for 1570987--1570990.cif.'
_cod_database_code               1570987
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Er C32 H40 O2 N12 B2'
_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.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A), B2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.816
_oxdiff_exptl_absorpt_empirical_full_min 0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Er1 Er 0.77328(2) 0.73849(2) 0.34275(2) 0.01925(5) Uani 1 1 d . . . . .
O1 O 0.59423(12) 0.76759(10) 0.33765(7) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.67896(12) 0.67076(11) 0.24640(7) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.70773(15) 0.59482(13) 0.38883(10) 0.0287(4) Uani 1 1 d . . . . .
N2 N 0.72604(15) 0.57537(14) 0.45818(10) 0.0299(4) Uani 1 1 d . . . . .
N3 N 0.92396(14) 0.66150(13) 0.41535(10) 0.0258(4) Uani 1 1 d . . . . .
N4 N 0.91674(15) 0.62935(13) 0.47985(10) 0.0265(4) Uani 1 1 d . . . . .
N5 N 0.74474(15) 0.77749(13) 0.46021(9) 0.0241(4) Uani 1 1 d . . . . .
N6 N 0.76961(15) 0.72383(14) 0.51702(10) 0.0278(4) Uani 1 1 d . . . . .
N7 N 0.73911(14) 0.86969(12) 0.26080(9) 0.0225(3) Uani 1 1 d . . . . .
N8 N 0.81980(14) 0.91539(12) 0.23594(8) 0.0217(3) Uani 1 1 d . . . . .
N9 N 0.90241(15) 0.72081(13) 0.26177(9) 0.0239(4) Uani 1 1 d . . . . .
N10 N 0.95281(14) 0.78969(12) 0.23346(9) 0.0218(3) Uani 1 1 d . . . . .
N11 N 0.91298(14) 0.85536(12) 0.37965(9) 0.0218(3) Uani 1 1 d . . . . .
N12 N 0.96996(14) 0.89697(12) 0.33408(9) 0.0214(3) Uani 1 1 d . . . . .
C1 C 0.6348(2) 0.53411(17) 0.36124(14) 0.0367(5) Uani 1 1 d . . . . .
H1 H 0.606962 0.530541 0.313405 0.044 Uiso 1 1 calc R . . . .
C2 C 0.6053(2) 0.47738(19) 0.41163(17) 0.0458(7) Uani 1 1 d . . . . .
H2 H 0.555039 0.429445 0.405525 0.055 Uiso 1 1 calc R . . . .
C3 C 0.6648(2) 0.50567(18) 0.47222(15) 0.0396(6) Uani 1 1 d . . . . .
H3 H 0.663011 0.480246 0.516686 0.048 Uiso 1 1 calc R . . . .
C4 C 1.02882(18) 0.65883(16) 0.40925(13) 0.0303(5) Uani 1 1 d . . . . .
H4 H 1.058056 0.677379 0.369317 0.036 Uiso 1 1 calc R . . . .
C5 C 1.08888(18) 0.62524(17) 0.46928(13) 0.0332(5) Uani 1 1 d . . . . .
H5 H 1.164335 0.616601 0.478257 0.040 Uiso 1 1 calc R . . . .
C6 C 1.01483(19) 0.60737(16) 0.51263(12) 0.0312(5) Uani 1 1 d . . . . .
H6 H 1.030204 0.583491 0.558134 0.037 Uiso 1 1 calc R . . . .
C7 C 0.71084(17) 0.85544(16) 0.48377(11) 0.0276(4) Uani 1 1 d . . . . .
H7 H 0.687783 0.905705 0.455459 0.033 Uiso 1 1 calc R . . . .
C8 C 0.71399(19) 0.85282(19) 0.55533(12) 0.0332(5) Uani 1 1 d . . . . .
H8 H 0.694896 0.899292 0.584626 0.040 Uiso 1 1 calc R . . . .
C9 C 0.7508(2) 0.76829(18) 0.57417(12) 0.0332(5) Uani 1 1 d . . . . .
H9 H 0.761202 0.744962 0.619960 0.040 Uiso 1 1 calc R . . . .
C10 C 0.64792(18) 0.91118(15) 0.23328(11) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.578188 0.893870 0.241331 0.032 Uiso 1 1 calc R . . . .
C11 C 0.66922(19) 0.98274(16) 0.19148(11) 0.0287(5) Uani 1 1 d . . . . .
H11 H 0.618968 1.022496 0.166268 0.034 Uiso 1 1 calc R . . . .
C12 C 0.77903(18) 0.98333(15) 0.19468(11) 0.0257(4) Uani 1 1 d . . . . .
H12 H 0.819284 1.024649 0.171675 0.031 Uiso 1 1 calc R . . . .
C13 C 0.92895(18) 0.64591(16) 0.23028(12) 0.0281(4) Uani 1 1 d . . . . .
H13 H 0.905259 0.587244 0.239924 0.034 Uiso 1 1 calc R . . . .
C14 C 0.99592(18) 0.66556(16) 0.18150(12) 0.0294(5) Uani 1 1 d . . . . .
H14 H 1.025904 0.624687 0.152171 0.035 Uiso 1 1 calc R . . . .
C15 C 1.00904(18) 0.75725(15) 0.18516(12) 0.0257(4) Uani 1 1 d . . . . .
H15 H 1.050815 0.791983 0.158138 0.031 Uiso 1 1 calc R . . . .
C16 C 0.96308(17) 0.87687(15) 0.44295(11) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.941421 0.856922 0.485049 0.029 Uiso 1 1 calc R . . . .
C17 C 1.05073(17) 0.93212(15) 0.43877(11) 0.0264(4) Uani 1 1 d . . . . .
H17 H 1.098838 0.956935 0.475943 0.032 Uiso 1 1 calc R . . . .
C18 C 1.05261(17) 0.94301(14) 0.36915(11) 0.0246(4) Uani 1 1 d . . . . .
H18 H 1.103705 0.977326 0.349017 0.029 Uiso 1 1 calc R . . . .
C19 C 0.52933(17) 0.73296(14) 0.28801(11) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.57686(16) 0.68229(14) 0.23589(10) 0.0212(4) Uani 1 1 d . . . . .
C21 C 0.41441(17) 0.74106(14) 0.28181(11) 0.0213(4) Uani 1 1 d . . . . .
C22 C 0.50968(17) 0.64911(14) 0.17655(10) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.540391 0.617683 0.141859 0.027 Uiso 1 1 calc R . . . .
C23 C 0.35541(16) 0.70646(15) 0.22318(10) 0.0226(4) Uani 1 1 d . . . . .
H23 H 0.279564 0.712208 0.218073 0.027 Uiso 1 1 calc R . . . .
C24 C 0.40121(16) 0.66206(14) 0.16898(10) 0.0211(4) Uani 1 1 d . . . . .
C25 C 0.36341(17) 0.78450(16) 0.34034(11) 0.0256(4) Uani 1 1 d . . . . .
C26 C 0.3999(2) 0.73257(17) 0.40795(12) 0.0335(5) Uani 1 1 d . . . . .
H26A H 0.379428 0.669226 0.401590 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.365374 0.758291 0.445376 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.477954 0.737162 0.419904 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.39723(19) 0.88346(16) 0.34877(12) 0.0301(5) Uani 1 1 d . . . . .
H27A H 0.475467 0.887210 0.360157 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.363855 0.910646 0.386117 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.373954 0.915706 0.305411 0.045 Uiso 1 1 calc GR . . . .
C28 C 0.2410(2) 0.7806(2) 0.32547(14) 0.0401(6) Uani 1 1 d . . . . .
H28A H 0.215904 0.814394 0.283121 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.210623 0.806989 0.364358 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.217830 0.717819 0.319398 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.32500(17) 0.63002(15) 0.10545(10) 0.0226(4) Uani 1 1 d . . . . .
C30 C 0.38622(18) 0.58888(15) 0.05072(10) 0.0253(4) Uani 1 1 d . . . . .
H30A H 0.434975 0.633866 0.035885 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.335117 0.569496 0.010769 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.427717 0.536973 0.070523 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.24895(17) 0.55899(16) 0.12815(11) 0.0260(4) Uani 1 1 d . . . . .
H31A H 0.290297 0.505891 0.145659 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.195923 0.541895 0.088493 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.212054 0.583799 0.164812 0.039 Uiso 1 1 calc GR . . . .
C32 C 0.25920(19) 0.71071(16) 0.07313(11) 0.0280(4) Uani 1 1 d . . . . .
H32A H 0.214602 0.734195 0.106237 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.213151 0.691358 0.030894 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.308009 0.757903 0.061684 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.8092(2) 0.62693(19) 0.50920(13) 0.0292(5) Uani 1 1 d . . . . .
H1A H 0.820539 0.592532 0.560789 0.035 Uiso 1 1 calc R . . . .
B2 B 0.93807(19) 0.88802(16) 0.25526(12) 0.0227(4) Uani 1 1 d . . . . .
H2A H 0.989839 0.933054 0.228125 0.027 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -13 0.0225
-2 9 -1 0.0570
2 -8 -6 0.0423
0 -8 6 0.0501
-8 0 -2 0.0339
-1 8 -7 0.0413
-2 8 7 0.0579
-2 -1 13 0.0237
2 1 -13 0.0146
8 0 1 0.0419
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 Er1 O2 70.02(5) . . ?
O1 Er1 N1 78.61(6) . . ?
O1 Er1 N3 141.43(6) . . ?
O1 Er1 N5 73.57(6) . . ?
O1 Er1 N7 75.45(6) . . ?
O1 Er1 N9 137.60(6) . . ?
O1 Er1 N11 121.95(5) . . ?
O2 Er1 N1 76.25(6) . . ?
O2 Er1 N3 121.73(6) . . ?
O2 Er1 N5 137.83(6) . . ?
O2 Er1 N7 78.48(6) . . ?
O2 Er1 N9 74.80(6) . . ?
O2 Er1 N11 142.72(5) . . ?
N1 Er1 N7 148.61(6) . . ?
N3 Er1 N1 70.45(6) . . ?
N3 Er1 N7 140.08(6) . . ?
N3 Er1 N11 73.04(6) . . ?
N5 Er1 N1 76.38(6) . . ?
N5 Er1 N3 77.15(6) . . ?
N5 Er1 N7 112.15(6) . . ?
N5 Er1 N11 75.98(6) . . ?
N9 Er1 N1 115.20(6) . . ?
N9 Er1 N3 78.08(6) . . ?
N9 Er1 N5 146.75(6) . . ?
N9 Er1 N7 75.00(6) . . ?
N9 Er1 N11 75.80(6) . . ?
N11 Er1 N1 138.04(6) . . ?
N11 Er1 N7 72.14(6) . . ?
C19 O1 Er1 118.33(13) . . ?
C20 O2 Er1 117.25(12) . . ?
N2 N1 Er1 121.18(14) . . ?
C1 N1 Er1 132.16(16) . . ?
C1 N1 N2 105.2(2) . . ?
N1 N2 B1 122.30(18) . . ?
C3 N2 N1 110.2(2) . . ?
C3 N2 B1 127.5(2) . . ?
N4 N3 Er1 122.87(13) . . ?
C4 N3 Er1 130.10(16) . . ?
C4 N3 N4 105.63(18) . . ?
N3 N4 B1 122.01(17) . . ?
C6 N4 N3 110.19(19) . . ?
C6 N4 B1 127.7(2) . . ?
N6 N5 Er1 125.17(14) . . ?
C7 N5 Er1 128.71(14) . . ?
C7 N5 N6 105.93(18) . . ?
N5 N6 B1 120.42(18) . . ?
C9 N6 N5 109.8(2) . . ?
C9 N6 B1 129.8(2) . . ?
N8 N7 Er1 122.83(12) . . ?
C10 N7 Er1 131.76(15) . . ?
C10 N7 N8 105.40(17) . . ?
N7 N8 B2 121.63(17) . . ?
C12 N8 N7 110.26(17) . . ?
C12 N8 B2 128.12(19) . . ?
N10 N9 Er1 125.05(13) . . ?
C13 N9 Er1 128.42(15) . . ?
C13 N9 N10 106.12(18) . . ?
N9 N10 B2 121.28(17) . . ?
C15 N10 N9 109.69(18) . . ?
C15 N10 B2 128.98(18) . . ?
N12 N11 Er1 122.67(12) . . ?
C16 N11 Er1 130.35(14) . . ?
C16 N11 N12 105.62(17) . . ?
N11 N12 B2 121.66(17) . . ?
C18 N12 N11 109.82(17) . . ?
C18 N12 B2 128.52(18) . . ?
N1 C1 H1 124.4 . . ?
N1 C1 C2 111.2(2) . . ?
C2 C1 H1 124.4 . . ?
C1 C2 H2 127.6 . . ?
C3 C2 C1 104.8(2) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 108.6(2) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C4 H4 124.5 . . ?
N3 C4 C5 110.9(2) . . ?
C5 C4 H4 124.5 . . ?
C4 C5 H5 127.7 . . ?
C6 C5 C4 104.7(2) . . ?
C6 C5 H5 127.7 . . ?
N4 C6 C5 108.6(2) . . ?
N4 C6 H6 125.7 . . ?
C5 C6 H6 125.7 . . ?
N5 C7 H7 124.6 . . ?
N5 C7 C8 110.9(2) . . ?
C8 C7 H7 124.6 . . ?
C7 C8 H8 127.6 . . ?
C9 C8 C7 104.7(2) . . ?
C9 C8 H8 127.6 . . ?
N6 C9 C8 108.7(2) . . ?
N6 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N7 C10 H10 124.5 . . ?
N7 C10 C11 111.1(2) . . ?
C11 C10 H10 124.5 . . ?
C10 C11 H11 127.6 . . ?
C12 C11 C10 104.85(19) . . ?
C12 C11 H11 127.6 . . ?
N8 C12 C11 108.4(2) . . ?
N8 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
N9 C13 H13 124.6 . . ?
N9 C13 C14 110.9(2) . . ?
C14 C13 H13 124.6 . . ?
C13 C14 H14 127.7 . . ?
C15 C14 C13 104.66(19) . . ?
C15 C14 H14 127.7 . . ?
N10 C15 C14 108.7(2) . . ?
N10 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
N11 C16 H16 124.5 . . ?
N11 C16 C17 111.04(19) . . ?
C17 C16 H16 124.5 . . ?
C16 C17 H17 127.6 . . ?
C18 C17 C16 104.83(18) . . ?
C18 C17 H17 127.6 . . ?
N12 C18 C17 108.69(19) . . ?
N12 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
O1 C19 C20 116.90(18) . . ?
O1 C19 C21 123.59(19) . . ?
C21 C19 C20 119.51(18) . . ?
O2 C20 C19 117.33(18) . . ?
O2 C20 C22 123.27(18) . . ?
C22 C20 C19 119.39(18) . . ?
C19 C21 C25 119.83(18) . . ?
C23 C21 C19 117.09(19) . . ?
C23 C21 C25 123.06(19) . . ?
C20 C22 H22 119.7 . . ?
C24 C22 C20 120.51(18) . . ?
C24 C22 H22 119.7 . . ?
C21 C23 H23 118.0 . . ?
C21 C23 C24 124.06(19) . . ?
C24 C23 H23 118.0 . . ?
C22 C24 C23 119.13(18) . . ?
C22 C24 C29 122.95(18) . . ?
C23 C24 C29 117.91(18) . . ?
C21 C25 C26 108.79(18) . . ?
C21 C25 C27 110.16(18) . . ?
C27 C25 C26 110.21(19) . . ?
C28 C25 C21 111.26(18) . . ?
C28 C25 C26 108.1(2) . . ?
C28 C25 C27 108.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 C30 111.67(17) . . ?
C24 C29 C31 108.98(16) . . ?
C24 C29 C32 109.05(18) . . ?
C30 C29 C31 108.93(18) . . ?
C30 C29 C32 108.71(17) . . ?
C31 C29 C32 109.48(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 B1 N4 108.80(19) . . ?
N2 B1 H1A 109.8 . . ?
N4 B1 H1A 109.8 . . ?
N6 B1 N2 109.27(19) . . ?
N6 B1 N4 109.19(19) . . ?
N6 B1 H1A 109.8 . . ?
N8 B2 N10 109.55(17) . . ?
N8 B2 N12 109.01(17) . . ?
N8 B2 H2A 109.6 . . ?
N10 B2 H2A 109.6 . . ?
N12 B2 N10 109.48(17) . . ?
N12 B2 H2A 109.6 . . ?
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
Er1 O1 2.2846(14) . ?
Er1 O2 2.3058(14) . ?
Er1 N1 2.505(2) . ?
Er1 N3 2.4787(18) . ?
Er1 N5 2.4415(18) . ?
Er1 N7 2.5206(18) . ?
Er1 N9 2.4406(18) . ?
Er1 N11 2.5042(18) . ?
O1 C19 1.282(3) . ?
O2 C20 1.284(2) . ?
N1 N2 1.371(3) . ?
N1 C1 1.344(3) . ?
N2 C3 1.344(3) . ?
N2 B1 1.541(3) . ?
N3 N4 1.362(3) . ?
N3 C4 1.344(3) . ?
N4 C6 1.347(3) . ?
N4 B1 1.545(3) . ?
N5 N6 1.365(3) . ?
N5 C7 1.340(3) . ?
N6 C9 1.347(3) . ?
N6 B1 1.540(3) . ?
N7 N8 1.369(2) . ?
N7 C10 1.345(3) . ?
N8 C12 1.347(3) . ?
N8 B2 1.538(3) . ?
N9 N10 1.364(3) . ?
N9 C13 1.338(3) . ?
N10 C15 1.348(3) . ?
N10 B2 1.542(3) . ?
N11 N12 1.369(2) . ?
N11 C16 1.342(3) . ?
N12 C18 1.347(3) . ?
N12 B2 1.538(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.462(3) . ?
C19 C21 1.440(3) . ?
C20 C22 1.420(3) . ?
C21 C23 1.371(3) . ?
C21 C25 1.532(3) . ?
C22 H22 0.9500 . ?
C22 C24 1.367(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.437(3) . ?
C24 C29 1.530(3) . ?
C25 C26 1.541(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.529(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.533(3) . ?
C29 C31 1.534(3) . ?
C29 C32 1.541(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1A 1.1200 . ?
B2 H2A 1.1200 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2103 -0.8958 -12.5145 -0.0571 -0.2448 -0.9679
-2.1437 9.2090 -1.3424 0.2266 0.9458 -0.2326
2.1979 -8.4402 -5.5698 -0.3157 -0.8954 -0.3140
0.4371 -8.3179 6.2247 -0.2655 -0.7488 0.6073
-7.7772 0.3165 -2.0987 -0.8472 0.5184 -0.1164
-0.8490 7.7509 -7.1643 0.1740 0.7231 -0.6684
-2.3263 7.6273 7.3382 0.2943 0.8354 0.4641
-1.5256 -1.4245 12.5217 0.0088 -0.0033 1.0000
1.5256 1.4245 -12.5217 -0.0088 0.0033 -1.0000
7.9972 -0.1659 0.8033 0.8530 -0.5218 0.0125
