# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jr_100_0m
_database_code_depnum_ccdc_archive 'CCDC 1831312'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(η8-cyclooctatetraenyl)-bis(acetonitrile)-erbium-iodide '
_chemical_formula_moiety         'C12 H14 Er I N2'
_chemical_formula_sum            'C12 H14 Er I N2'
_chemical_formula_weight         480.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7394(11)
_cell_length_b                   10.7693(10)
_cell_length_c                   12.2067(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1411.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3980
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.519
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    8.108
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1170 before and 0.0571 after correction. The Ratio of minimum to maximum transmission is 0.7554. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             884
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10038
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2421
_reflns_number_total             2577
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Flack x determined using 958 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      0.945
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C3(H3), C5(H5), C2(H2), C4(H4), C7(H7), C1(H1)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.48992(3) 0.43537(3) 0.46276(3) 0.01199(9) Uani 1 1 d . . . . .
I1 I 0.64165(4) 0.41950(4) 0.66888(4) 0.01947(13) Uani 1 1 d . . . . .
N2 N 0.4515(5) 0.2169(6) 0.4994(5) 0.0193(17) Uani 1 1 d . . . . .
C11 C 0.4360(6) 0.1124(7) 0.5090(6) 0.0157(18) Uani 1 1 d . . . . .
N1 N 0.6580(6) 0.3325(5) 0.3644(5) 0.0187(15) Uani 1 1 d . . . . .
C12 C 0.4191(7) -0.0202(6) 0.5209(7) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.370918 -0.051908 0.458726 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.374362 -0.037365 0.589165 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.500636 -0.061000 0.522750 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.7216(7) 0.2839(6) 0.3044(6) 0.0139(17) Uani 1 1 d . . . . .
C8 C 0.3444(9) 0.5976(8) 0.5418(7) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.322212 0.627852 0.612228 0.047 Uiso 1 1 calc R . . . .
C6 C 0.2616(6) 0.4304(8) 0.4170(7) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.196381 0.371205 0.423013 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8055(7) 0.2225(7) 0.2264(6) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.774329 0.234608 0.151703 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.809231 0.133468 0.242713 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.889087 0.258411 0.232655 0.035 Uiso 1 1 calc GR . . . .
C3 C 0.5006(7) 0.5808(8) 0.3007(7) 0.034(2) Uani 1 1 d . . . . .
H3 H 0.559233 0.601021 0.245183 0.041 Uiso 1 1 calc R . . . .
C5 C 0.3225(7) 0.4203(8) 0.3186(7) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.290313 0.355873 0.273644 0.034 Uiso 1 1 calc R . . . .
C2 C 0.5140(9) 0.6558(7) 0.3946(9) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.580609 0.713546 0.389642 0.052 Uiso 1 1 calc R . . . .
C4 C 0.4218(8) 0.4842(8) 0.2699(7) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.439679 0.454370 0.198341 0.036 Uiso 1 1 calc R . . . .
C7 C 0.2699(8) 0.5033(9) 0.5094(7) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.209048 0.482489 0.562837 0.042 Uiso 1 1 calc R . . . .
C1 C 0.4463(10) 0.6622(8) 0.4975(8) 0.046(3) Uani 1 1 d . . . . .
H1 H 0.477966 0.723974 0.545544 0.055 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.0024(6) . ?
Er1 N2 2.431(7) . ?
Er1 N1 2.434(6) . ?
Er1 C8 2.535(8) . ?
Er1 C6 2.515(7) . ?
Er1 C3 2.526(7) . ?
Er1 C5 2.521(7) . ?
Er1 C2 2.528(7) . ?
Er1 C4 2.521(8) . ?
Er1 C7 2.538(8) . ?
Er1 C1 2.524(9) . ?
N2 C11 1.143(9) . ?
C11 C12 1.446(10) . ?
N1 C9 1.130(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9 C10 1.469(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.352(12) . ?
C8 C1 1.405(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(11) . ?
C6 C7 1.377(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.409(12) . ?
C3 C4 1.393(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.402(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.453(14) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?

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
N2 Er1 I1 83.27(14) . . ?
N2 Er1 N1 77.1(2) . . ?
N2 Er1 C8 119.5(3) . . ?
N2 Er1 C6 81.6(2) . . ?
N2 Er1 C3 138.8(3) . . ?
N2 Er1 C5 86.8(2) . . ?
N2 Er1 C2 170.7(3) . . ?
N2 Er1 C4 108.9(2) . . ?
N2 Er1 C7 94.6(3) . . ?
N2 Er1 C1 151.0(3) . . ?
N1 Er1 I1 89.13(14) . . ?
N1 Er1 C8 163.4(3) . . ?
N1 Er1 C6 127.1(3) . . ?
N1 Er1 C3 82.1(2) . . ?
N1 Er1 C5 98.9(2) . . ?
N1 Er1 C2 100.9(3) . . ?
N1 Er1 C4 81.4(2) . . ?
N1 Er1 C7 158.8(3) . . ?
N1 Er1 C1 131.4(3) . . ?
C8 Er1 I1 93.2(2) . . ?
C8 Er1 C7 30.9(3) . . ?
C6 Er1 I1 135.6(2) . . ?
C6 Er1 C8 59.9(3) . . ?
C6 Er1 C3 83.3(3) . . ?
C6 Er1 C5 31.6(2) . . ?
C6 Er1 C2 92.7(3) . . ?
C6 Er1 C4 60.9(3) . . ?
C6 Er1 C7 31.6(3) . . ?
C6 Er1 C1 82.9(3) . . ?
C3 Er1 I1 131.8(2) . . ?
C3 Er1 C8 84.2(3) . . ?
C3 Er1 C2 32.4(3) . . ?
C3 Er1 C7 92.2(3) . . ?
C5 Er1 I1 165.5(2) . . ?
C5 Er1 C8 82.5(3) . . ?
C5 Er1 C3 61.7(3) . . ?
C5 Er1 C2 84.5(3) . . ?
C5 Er1 C4 32.3(3) . . ?
C5 Er1 C7 60.7(3) . . ?
C5 Er1 C1 92.7(3) . . ?
C2 Er1 I1 105.9(2) . . ?
C2 Er1 C8 62.7(3) . . ?
C2 Er1 C7 84.2(3) . . ?
C4 Er1 I1 162.2(2) . . ?
C4 Er1 C8 91.9(3) . . ?
C4 Er1 C3 32.0(3) . . ?
C4 Er1 C2 61.7(3) . . ?
C4 Er1 C7 83.1(3) . . ?
C4 Er1 C1 84.3(3) . . ?
C7 Er1 I1 109.5(2) . . ?
C1 Er1 I1 90.88(19) . . ?
C1 Er1 C8 32.2(3) . . ?
C1 Er1 C3 62.6(3) . . ?
C1 Er1 C2 33.4(3) . . ?
C1 Er1 C7 60.7(3) . . ?
C11 N2 Er1 175.1(6) . . ?
N2 C11 C12 178.8(8) . . ?
C9 N1 Er1 168.1(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C9 C10 179.1(8) . . ?
Er1 C8 H8 137.3 . . ?
C7 C8 Er1 74.7(5) . . ?
C7 C8 H8 112.0 . . ?
C7 C8 C1 136.1(9) . . ?
C1 C8 Er1 73.4(5) . . ?
C1 C8 H8 112.0 . . ?
Er1 C6 H6 135.8 . . ?
C5 C6 Er1 74.4(4) . . ?
C5 C6 H6 111.5 . . ?
C5 C6 C7 137.0(8) . . ?
C7 C6 Er1 75.1(5) . . ?
C7 C6 H6 111.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Er1 C3 H3 136.9 . . ?
C2 C3 Er1 73.9(4) . . ?
C2 C3 H3 112.4 . . ?
C4 C3 Er1 73.8(4) . . ?
C4 C3 H3 112.4 . . ?
C4 C3 C2 135.2(8) . . ?
Er1 C5 H5 135.2 . . ?
C6 C5 Er1 74.0(4) . . ?
C6 C5 H5 113.0 . . ?
C6 C5 C4 134.1(8) . . ?
C4 C5 Er1 73.9(4) . . ?
C4 C5 H5 113.0 . . ?
Er1 C2 H2 135.5 . . ?
C3 C2 Er1 73.7(4) . . ?
C3 C2 H2 113.6 . . ?
C3 C2 C1 132.8(8) . . ?
C1 C2 Er1 73.1(4) . . ?
C1 C2 H2 113.6 . . ?
Er1 C4 H4 136.8 . . ?
C3 C4 Er1 74.2(4) . . ?
C3 C4 C5 135.6(8) . . ?
C3 C4 H4 112.2 . . ?
C5 C4 Er1 73.8(4) . . ?
C5 C4 H4 112.2 . . ?
Er1 C7 H7 136.6 . . ?
C8 C7 Er1 74.4(5) . . ?
C8 C7 C6 134.9(9) . . ?
C8 C7 H7 112.6 . . ?
C6 C7 Er1 73.2(5) . . ?
C6 C7 H7 112.6 . . ?
Er1 C1 H1 135.6 . . ?
C8 C1 Er1 74.3(5) . . ?
C8 C1 C2 134.3(8) . . ?
C8 C1 H1 112.8 . . ?
C2 C1 Er1 73.5(4) . . ?
C2 C1 H1 112.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jr_133_230_0m
_database_code_depnum_ccdc_archive 'CCDC 1831314'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(η8-cyclooctatetraenyl)-bis(tetrahydrofuran)-erbium-iodide '
_chemical_formula_moiety         'C16 H24 Er I O2'
_chemical_formula_sum            'C16 H24 Er I O2'
_chemical_formula_weight         542.51
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4793(7)
_cell_length_b                   9.3962(7)
_cell_length_c                   22.2154(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.496(4)
_cell_angle_gamma                90
_cell_volume                     1754.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5509
_cell_measurement_temperature    230
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.613
_shelx_estimated_absorpt_T_min   0.404
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0676 before and 0.0368 after correction. The Ratio of minimum to maximum transmission is 0.8647. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1028
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_min         1.849
_diffrn_ambient_temperature      230
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2767
_reflns_number_total             3202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.211
_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)+(0.0193P)²+5.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0653
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Er1-I1 \\sim Er1-I2
 with sigma of 0.01
 C15-C16 \\sim C14-C16 \\sim C16-C17 \\sim C17-C18 \\sim C12-C11 \\sim C13-C11
\\sim C11-C10 \\sim C10-C9
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C15)
Uanis(I1) = Uanis(I2)
Uanis(C12) = Uanis(C13)
4. Others
 Sof(H16C)=Sof(H16D)=Sof(C15)=Sof(H15A)=Sof(H15B)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(C14)=Sof(H14A)=Sof(H14B)=FVAR(1)
 Sof(I1)=1-FVAR(2)
 Sof(I2)=FVAR(2)
 Sof(H11C)=Sof(H11D)=Sof(C13)=Sof(H13A)=Sof(H13B)=1-FVAR(3)
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C9(H9A,H9B), C17(H17A,H17B), C10(H10A,H10B), C16(H16C,H16D),
 C16(H16A,H16B), C11(H11C,H11D), C11(H11A,H11B), C15(H15A,H15B), C14(H14A,H14B),
  C13(H13A,H13B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C8(H8), C3(H3), C1(H1), C2(H2), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.38846(3) 0.31429(3) 0.36789(2) 0.03626(10) Uani 1 1 d D . . . .
I1 I 0.4788(3) 0.6301(3) 0.37741(16) 0.0411(5) Uani 0.801(14) 1 d D . P A 2
O1 O 0.5156(5) 0.3075(6) 0.2788(2) 0.0598(13) Uani 1 1 d . . . . .
O2 O 0.6522(5) 0.2610(5) 0.4085(2) 0.0555(12) Uani 1 1 d . . . . .
C18 C 0.7413(7) 0.3263(7) 0.4616(3) 0.0479(16) Uani 1 1 d D . . . .
H18A H 0.669216 0.366903 0.488136 0.058 Uiso 1 1 calc R . . . .
H18B H 0.810537 0.401963 0.449703 0.058 Uiso 1 1 calc R . . . .
C4 C 0.2005(9) 0.1309(9) 0.3143(4) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.191737 0.081428 0.277233 0.077 Uiso 1 1 calc R . . . .
C9 C 0.4575(8) 0.2466(9) 0.2216(3) 0.0605(19) Uani 1 1 d D . . . .
H9A H 0.350972 0.283312 0.207377 0.073 Uiso 1 1 calc R . . . .
H9B H 0.450975 0.142909 0.225193 0.073 Uiso 1 1 calc R . . . .
C17 C 0.8368(9) 0.2093(7) 0.4927(3) 0.061(2) Uani 1 1 d D . . . .
H17A H 0.779990 0.164857 0.523532 0.073 Uiso 1 1 calc R . . . .
H17B H 0.939299 0.245029 0.512472 0.073 Uiso 1 1 calc R . . . .
C7 C 0.3161(11) 0.1884(11) 0.4615(4) 0.074(2) Uani 1 1 d . . . . .
H7 H 0.370448 0.169346 0.500346 0.089 Uiso 1 1 calc R . . . .
C6 C 0.3351(10) 0.0831(9) 0.4217(4) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.395188 0.007830 0.440768 0.089 Uiso 1 1 calc R . . . .
C8 C 0.2385(10) 0.3143(10) 0.4595(4) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.250848 0.359902 0.497444 0.081 Uiso 1 1 calc R . . . .
C3 C 0.1190(8) 0.2626(11) 0.3089(4) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.070945 0.282100 0.269176 0.083 Uiso 1 1 calc R . . . .
C1 C 0.1456(9) 0.3931(8) 0.4158(5) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.107550 0.477732 0.431257 0.080 Uiso 1 1 calc R . . . .
C2 C 0.0945(7) 0.3744(9) 0.3523(5) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.031834 0.450085 0.334895 0.092 Uiso 1 1 calc R . . . .
C5 C 0.2918(9) 0.0551(9) 0.3616(4) 0.071(2) Uani 1 1 d . . . . .
H5 H 0.330407 -0.032309 0.349138 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5696(8) 0.2854(9) 0.1780(3) 0.070(2) Uani 1 1 d D . . . .
H10A H 0.601170 0.200728 0.156756 0.084 Uiso 1 1 calc R . . . .
H10B H 0.520321 0.353692 0.147915 0.084 Uiso 1 1 calc R . . . .
C16 C 0.8606(8) 0.1059(8) 0.4443(3) 0.065(2) Uani 1 1 d D . . . .
H16C H 0.971338 0.107550 0.436129 0.078 Uiso 0.607(19) 1 calc R . P B 2
H16D H 0.835015 0.009313 0.456644 0.078 Uiso 0.607(19) 1 calc R . P B 2
H16A H 0.943061 0.138669 0.420524 0.078 Uiso 0.393(19) 1 calc R . P B 1
H16B H 0.890452 0.012127 0.461493 0.078 Uiso 0.393(19) 1 calc R . P B 1
C11 C 0.7079(10) 0.3492(11) 0.2151(3) 0.096(3) Uani 1 1 d D . . . .
H11C H 0.789188 0.276791 0.226949 0.115 Uiso 0.376(13) 1 calc R . P C 2
H11D H 0.754542 0.424037 0.192292 0.115 Uiso 0.376(13) 1 calc R . P C 2
H11A H 0.712646 0.451588 0.207114 0.115 Uiso 0.624(13) 1 calc R . P C 1
H11B H 0.806455 0.305204 0.205622 0.115 Uiso 0.624(13) 1 calc R . P C 1
C15 C 0.7529(16) 0.1490(16) 0.3898(5) 0.054(3) Uani 0.607(19) 1 d D . P B 2
H15A H 0.814273 0.183950 0.358343 0.064 Uiso 0.607(19) 1 calc R . P B 2
H15B H 0.688241 0.068001 0.373370 0.064 Uiso 0.607(19) 1 calc R . P B 2
C14 C 0.7045(17) 0.101(3) 0.4069(11) 0.054(3) Uani 0.393(19) 1 d D . P B 1
H14A H 0.630533 0.038325 0.424810 0.064 Uiso 0.393(19) 1 calc R . P B 1
H14B H 0.713385 0.069230 0.365464 0.064 Uiso 0.393(19) 1 calc R . P B 1
I2 I 0.5020(9) 0.6084(7) 0.3651(4) 0.0411(5) Uani 0.199(14) 1 d D . P A 1
C13 C 0.688(2) 0.324(3) 0.2790(5) 0.051(3) Uani 0.376(13) 1 d D . P C 1
H13A H 0.744334 0.237272 0.294259 0.061 Uiso 0.376(13) 1 calc R . P C 1
H13B H 0.728416 0.404344 0.304500 0.061 Uiso 0.376(13) 1 calc R . P C 1
C12 C 0.6500(13) 0.4086(14) 0.2684(5) 0.051(3) Uani 0.624(13) 1 d D . P C 2
H12A H 0.610524 0.505770 0.260794 0.061 Uiso 0.624(13) 1 calc R . P C 2
H12B H 0.733606 0.409109 0.303333 0.061 Uiso 0.624(13) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.065(2) . ?
Er1 O1 2.375(4) . ?
Er1 O2 2.354(4) . ?
Er1 C4 2.536(7) . ?
Er1 C7 2.537(8) . ?
Er1 C6 2.548(7) . ?
Er1 C8 2.536(8) . ?
Er1 C3 2.528(6) . ?
Er1 C1 2.548(7) . ?
Er1 C2 2.535(6) . ?
Er1 C5 2.567(8) . ?
Er1 I2 2.929(5) . ?
O1 C9 1.422(7) . ?
O1 C13 1.469(18) . ?
O1 C12 1.524(12) . ?
O2 C18 1.451(7) . ?
O2 C15 1.451(14) . ?
O2 C14 1.57(2) . ?
C18 C17 1.482(6) . ?
C4 C3 1.415(12) . ?
C4 C5 1.414(12) . ?
C9 C10 1.488(7) . ?
C17 C16 1.483(7) . ?
C7 C6 1.352(12) . ?
C7 C8 1.352(12) . ?
C6 C5 1.361(12) . ?
C8 C1 1.382(12) . ?
C3 C2 1.459(13) . ?
C1 C2 1.432(13) . ?
C10 C11 1.471(7) . ?
C16 C15 1.476(7) . ?
C16 C14 1.468(8) . ?
C11 C13 1.472(8) . ?
C11 C12 1.451(7) . ?

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 I1 86.95(15) . . ?
O1 Er1 C4 85.2(2) . . ?
O1 Er1 C7 148.8(3) . . ?
O1 Er1 C6 119.7(3) . . ?
O1 Er1 C8 176.6(2) . . ?
O1 Er1 C3 92.3(2) . . ?
O1 Er1 C1 146.7(3) . . ?
O1 Er1 C2 115.9(3) . . ?
O1 Er1 C5 96.1(2) . . ?
O1 Er1 I2 79.7(2) . . ?
O2 Er1 I1 87.87(13) . . ?
O2 Er1 O1 78.57(16) . . ?
O2 Er1 C4 122.9(2) . . ?
O2 Er1 C7 84.6(2) . . ?
O2 Er1 C6 81.8(2) . . ?
O2 Er1 C8 104.1(2) . . ?
O2 Er1 C3 155.1(3) . . ?
O2 Er1 C1 132.9(3) . . ?
O2 Er1 C2 165.4(3) . . ?
O2 Er1 C5 95.7(2) . . ?
O2 Er1 I2 84.86(19) . . ?
C4 Er1 I1 145.7(2) . . ?
C4 Er1 C7 82.2(3) . . ?
C4 Er1 C6 60.1(3) . . ?
C4 Er1 C1 84.3(3) . . ?
C4 Er1 C5 32.2(3) . . ?
C4 Er1 I2 145.0(3) . . ?
C7 Er1 I1 118.7(2) . . ?
C7 Er1 C6 30.8(3) . . ?
C7 Er1 C1 59.9(3) . . ?
C7 Er1 C5 59.5(3) . . ?
C7 Er1 I2 124.9(3) . . ?
C6 Er1 I1 148.3(2) . . ?
C6 Er1 C1 81.3(3) . . ?
C6 Er1 C5 30.9(3) . . ?
C6 Er1 I2 153.3(3) . . ?
C8 Er1 I1 95.3(2) . . ?
C8 Er1 C4 91.5(2) . . ?
C8 Er1 C7 30.9(3) . . ?
C8 Er1 C6 59.0(3) . . ?
C8 Er1 C1 31.5(3) . . ?
C8 Er1 C5 81.6(3) . . ?
C8 Er1 I2 102.6(3) . . ?
C3 Er1 I1 115.0(2) . . ?
C3 Er1 C4 32.4(3) . . ?
C3 Er1 C7 92.1(3) . . ?
C3 Er1 C6 82.9(3) . . ?
C3 Er1 C8 84.4(3) . . ?
C3 Er1 C1 63.1(3) . . ?
C3 Er1 C2 33.5(3) . . ?
C3 Er1 C5 61.9(3) . . ?
C3 Er1 I2 116.6(3) . . ?
C1 Er1 I1 84.17(19) . . ?
C1 Er1 C5 91.6(3) . . ?
C1 Er1 I2 91.2(3) . . ?
C2 Er1 I1 91.5(2) . . ?
C2 Er1 C4 62.7(3) . . ?
C2 Er1 C7 83.0(3) . . ?
C2 Er1 C6 91.3(3) . . ?
C2 Er1 C8 61.5(3) . . ?
C2 Er1 C1 32.7(3) . . ?
C2 Er1 C5 84.4(3) . . ?
C2 Er1 I2 96.1(2) . . ?
C5 Er1 I1 175.7(2) . . ?
C5 Er1 I2 175.6(3) . . ?
C9 O1 Er1 127.8(4) . . ?
C9 O1 C13 105.9(7) . . ?
C9 O1 C12 107.1(6) . . ?
C13 O1 Er1 123.6(5) . . ?
C12 O1 Er1 122.6(4) . . ?
C18 O2 Er1 126.1(3) . . ?
C18 O2 C14 107.7(6) . . ?
C15 O2 Er1 127.6(5) . . ?
C15 O2 C18 106.1(5) . . ?
C14 O2 Er1 116.9(5) . . ?
O2 C18 C17 105.1(5) . . ?
C3 C4 Er1 73.5(4) . . ?
C5 C4 Er1 75.1(4) . . ?
C5 C4 C3 135.8(8) . . ?
O1 C9 C10 107.9(5) . . ?
C18 C17 C16 105.4(5) . . ?
C6 C7 Er1 75.0(5) . . ?
C6 C7 C8 135.8(8) . . ?
C8 C7 Er1 74.5(5) . . ?
C7 C6 Er1 74.1(5) . . ?
C7 C6 C5 138.0(8) . . ?
C5 C6 Er1 75.4(5) . . ?
C7 C8 Er1 74.6(5) . . ?
C7 C8 C1 136.3(8) . . ?
C1 C8 Er1 74.7(4) . . ?
C4 C3 Er1 74.1(4) . . ?
C4 C3 C2 133.1(7) . . ?
C2 C3 Er1 73.5(4) . . ?
C8 C1 Er1 73.7(4) . . ?
C8 C1 C2 134.2(8) . . ?
C2 C1 Er1 73.1(4) . . ?
C3 C2 Er1 73.0(4) . . ?
C1 C2 Er1 74.1(4) . . ?
C1 C2 C3 133.5(7) . . ?
C4 C5 Er1 72.7(4) . . ?
C6 C5 Er1 73.8(5) . . ?
C6 C5 C4 133.1(8) . . ?
C11 C10 C9 105.4(6) . . ?
C15 C16 C17 106.7(7) . . ?
C14 C16 C17 103.5(11) . . ?
C10 C11 C13 106.9(9) . . ?
C12 C11 C10 106.5(7) . . ?
O2 C15 C16 106.7(8) . . ?
C16 C14 O2 101.1(12) . . ?
O1 C13 C11 104.6(10) . . ?
C11 C12 O1 102.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jr_142_0m
_database_code_depnum_ccdc_archive 'CCDC 1831313'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(η8-cyclooctatetraenyl)-bis(pyridine)-erbium-iodide '
_chemical_formula_moiety         'C18 H18 Er I N2'
_chemical_formula_sum            'C18 H18 Er I N2'
_chemical_formula_weight         556.50
_chemical_melting_point          ?
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8180(8)
_cell_length_b                   8.8916(6)
_cell_length_c                   18.3519(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.530(2)
_cell_angle_gamma                90
_cell_volume                     1753.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.647
_shelx_estimated_absorpt_T_min   0.502
_exptl_absorpt_coefficient_mu    6.543
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0960 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.7474. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Vapor diffusion of hexane into toluene'
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3012
_reflns_number_total             3231
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.080
_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)+(0.0092P)²+1.6289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C17(H17), C14(H14), C10(H10), C15(H15), C4(H4), C11(H11),
 C9(H9), C13(H13), C12(H12), C8(H8), C5(H5), C7(H7), C1(H1), C3(H3), C2(H2),
 C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.16604(2) 0.34413(2) 0.39284(2) 0.01214(5) Uani 1 1 d . . . . .
I1 I 0.26090(2) 0.65751(2) 0.43188(2) 0.01684(5) Uani 1 1 d . . . . .
N2 N 0.2293(2) 0.2900(2) 0.52605(11) 0.0164(5) Uani 1 1 d . . . . .
N1 N 0.38361(19) 0.2667(2) 0.38767(11) 0.0145(4) Uani 1 1 d . . . . .
C16 C 0.3004(2) 0.2283(3) 0.67432(14) 0.0197(6) Uani 1 1 d . . . . .
H16 H 0.324314 0.208007 0.724773 0.024 Uiso 1 1 calc R . . . .
C18 C 0.1526(3) 0.2205(3) 0.56789(14) 0.0204(6) Uani 1 1 d . . . . .
H18 H 0.072214 0.192360 0.545810 0.025 Uiso 1 1 calc R . . . .
C17 C 0.1839(3) 0.1878(3) 0.64098(14) 0.0206(6) Uani 1 1 d . . . . .
H17 H 0.126395 0.138039 0.668171 0.025 Uiso 1 1 calc R . . . .
C14 C 0.3425(2) 0.3290(3) 0.55917(14) 0.0163(5) Uani 1 1 d . . . . .
H14 H 0.398280 0.379269 0.531009 0.020 Uiso 1 1 calc R . . . .
C10 C 0.5807(3) 0.3051(3) 0.34269(15) 0.0232(6) Uani 1 1 d . . . . .
H10 H 0.632958 0.367789 0.317527 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3810(2) 0.2993(3) 0.63197(14) 0.0179(6) Uani 1 1 d . . . . .
H15 H 0.462061 0.327378 0.652886 0.021 Uiso 1 1 calc R . . . .
C4 C 0.1091(3) 0.0875(3) 0.33563(15) 0.0250(6) Uani 1 1 d . . . . .
H4 H 0.144265 -0.010544 0.337854 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6226(3) 0.1682(3) 0.37029(16) 0.0248(7) Uani 1 1 d . . . . .
H11 H 0.704411 0.134804 0.364786 0.030 Uiso 1 1 calc R . . . .
C9 C 0.4612(2) 0.3499(3) 0.35227(15) 0.0190(6) Uani 1 1 d . . . . .
H9 H 0.432583 0.444255 0.332787 0.023 Uiso 1 1 calc R . . . .
C13 C 0.4260(3) 0.1321(3) 0.41363(14) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.372158 0.070450 0.438227 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5436(3) 0.0801(3) 0.40607(14) 0.0241(6) Uani 1 1 d . . . . .
H12 H 0.570101 -0.015234 0.425277 0.029 Uiso 1 1 calc R . . . .
C8 C -0.0273(3) 0.4660(3) 0.32536(16) 0.0279(7) Uani 1 1 d . . . . .
H8 H -0.063080 0.563706 0.322559 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0289(3) 0.1120(3) 0.38971(16) 0.0292(7) Uani 1 1 d . . . . .
H5 H 0.024339 0.027839 0.421183 0.035 Uiso 1 1 calc R . . . .
C7 C -0.0706(3) 0.3787(4) 0.38073(17) 0.0317(8) Uani 1 1 d . . . . .
H7 H -0.130171 0.430060 0.405744 0.038 Uiso 1 1 calc R . . . .
C1 C 0.0560(2) 0.4441(3) 0.27301(14) 0.0224(6) Uani 1 1 d . . . . .
H1 H 0.065252 0.531114 0.244053 0.027 Uiso 1 1 calc R . . . .
C3 C 0.1490(3) 0.1753(3) 0.27917(15) 0.0212(6) Uani 1 1 d . . . . .
H3 H 0.202989 0.121290 0.251251 0.025 Uiso 1 1 calc R . . . .
C2 C 0.1287(3) 0.3231(3) 0.25378(14) 0.0205(6) Uani 1 1 d . . . . .
H2 H 0.175060 0.346622 0.214323 0.025 Uiso 1 1 calc R . . . .
C6 C -0.0461(3) 0.2324(4) 0.40782(16) 0.0321(8) Uani 1 1 d . . . . .
H6 H -0.090932 0.209551 0.448004 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.0271(3) . ?
Er1 N2 2.509(2) . ?
Er1 N1 2.465(2) . ?
Er1 C4 2.558(3) . ?
Er1 C8 2.548(3) . ?
Er1 C5 2.539(3) . ?
Er1 C7 2.562(3) . ?
Er1 C1 2.539(2) . ?
Er1 C3 2.560(3) . ?
Er1 C2 2.545(3) . ?
Er1 C6 2.544(3) . ?
N2 C18 1.343(3) . ?
N2 C14 1.349(3) . ?
N1 C9 1.340(3) . ?
N1 C13 1.349(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C16 C15 1.384(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.377(4) . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(4) . ?
C10 C9 1.384(4) . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.408(4) . ?
C4 C3 1.403(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.376(4) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.401(5) . ?
C8 C1 1.404(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.407(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.401(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.404(4) . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?

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
N2 Er1 I1 84.18(5) . . ?
N2 Er1 C4 104.77(8) . . ?
N2 Er1 C8 132.28(8) . . ?
N2 Er1 C5 87.70(8) . . ?
N2 Er1 C7 105.45(9) . . ?
N2 Er1 C1 163.74(8) . . ?
N2 Er1 C3 131.89(8) . . ?
N2 Er1 C2 163.24(8) . . ?
N2 Er1 C6 88.23(8) . . ?
N1 Er1 I1 88.09(5) . . ?
N1 Er1 N2 80.11(7) . . ?
N1 Er1 C4 85.48(8) . . ?
N1 Er1 C8 146.60(9) . . ?
N1 Er1 C5 109.28(9) . . ?
N1 Er1 C7 168.27(8) . . ?
N1 Er1 C1 114.84(8) . . ?
N1 Er1 C3 77.61(8) . . ?
N1 Er1 C2 89.10(8) . . ?
N1 Er1 C6 140.56(10) . . ?
C4 Er1 I1 167.88(7) . . ?
C4 Er1 C7 83.11(10) . . ?
C4 Er1 C3 31.83(9) . . ?
C8 Er1 I1 87.77(7) . . ?
C8 Er1 C4 91.95(9) . . ?
C8 Er1 C7 31.81(10) . . ?
C8 Er1 C3 82.78(9) . . ?
C5 Er1 I1 159.26(8) . . ?
C5 Er1 C4 32.08(10) . . ?
C5 Er1 C8 83.65(10) . . ?
C5 Er1 C7 61.32(11) . . ?
C5 Er1 C1 92.86(9) . . ?
C5 Er1 C3 61.11(9) . . ?
C5 Er1 C2 83.79(9) . . ?
C5 Er1 C6 32.11(11) . . ?
C7 Er1 I1 102.63(7) . . ?
C1 Er1 I1 89.74(6) . . ?
C1 Er1 C4 83.67(9) . . ?
C1 Er1 C8 32.04(9) . . ?
C1 Er1 C7 61.17(10) . . ?
C1 Er1 C3 61.08(9) . . ?
C1 Er1 C2 32.00(9) . . ?
C1 Er1 C6 83.72(10) . . ?
C3 Er1 I1 136.38(6) . . ?
C3 Er1 C7 91.20(9) . . ?
C2 Er1 I1 108.41(6) . . ?
C2 Er1 C4 61.28(9) . . ?
C2 Er1 C8 61.05(9) . . ?
C2 Er1 C7 83.03(9) . . ?
C2 Er1 C3 31.92(9) . . ?
C6 Er1 I1 128.28(8) . . ?
C6 Er1 C4 61.19(10) . . ?
C6 Er1 C8 61.17(11) . . ?
C6 Er1 C7 31.98(11) . . ?
C6 Er1 C3 82.91(9) . . ?
C6 Er1 C2 92.14(9) . . ?
C18 N2 Er1 121.84(16) . . ?
C18 N2 C14 116.7(2) . . ?
C14 N2 Er1 121.49(17) . . ?
C9 N1 Er1 121.17(17) . . ?
C9 N1 C13 117.0(2) . . ?
C13 N1 Er1 121.44(17) . . ?
C17 C16 H16 121.0 . . ?
C17 C16 C15 118.1(2) . . ?
C15 C16 H16 121.0 . . ?
N2 C18 H18 118.2 . . ?
N2 C18 C17 123.7(2) . . ?
C17 C18 H18 118.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.4 . . ?
N2 C14 H14 118.5 . . ?
N2 C14 C15 123.1(2) . . ?
C15 C14 H14 118.5 . . ?
C11 C10 H10 120.6 . . ?
C11 C10 C9 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
Er1 C4 H4 136.4 . . ?
C5 C4 Er1 73.23(16) . . ?
C5 C4 H4 112.8 . . ?
C3 C4 Er1 74.17(15) . . ?
C3 C4 H4 112.8 . . ?
C3 C4 C5 134.4(3) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
N1 C9 C10 123.3(2) . . ?
N1 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
N1 C13 H13 118.5 . . ?
N1 C13 C12 122.9(3) . . ?
C12 C13 H13 118.5 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
Er1 C8 H8 136.2 . . ?
C7 C8 Er1 74.65(16) . . ?
C7 C8 H8 112.3 . . ?
C7 C8 C1 135.5(3) . . ?
C1 C8 Er1 73.63(15) . . ?
C1 C8 H8 112.3 . . ?
Er1 C5 H5 134.2 . . ?
C4 C5 Er1 74.70(16) . . ?
C4 C5 H5 112.7 . . ?
C6 C5 Er1 74.13(17) . . ?
C6 C5 C4 134.7(3) . . ?
C6 C5 H5 112.7 . . ?
Er1 C7 H7 137.9 . . ?
C8 C7 Er1 73.54(16) . . ?
C8 C7 H7 112.6 . . ?
C8 C7 C6 134.7(3) . . ?
C6 C7 Er1 73.27(16) . . ?
C6 C7 H7 112.6 . . ?
Er1 C1 H1 134.5 . . ?
C8 C1 Er1 74.34(15) . . ?
C8 C1 H1 112.7 . . ?
C2 C1 Er1 74.22(15) . . ?
C2 C1 C8 134.5(3) . . ?
C2 C1 H1 112.7 . . ?
Er1 C3 H3 138.1 . . ?
C4 C3 Er1 74.00(15) . . ?
C4 C3 H3 112.1 . . ?
C4 C3 C2 135.8(3) . . ?
C2 C3 Er1 73.46(15) . . ?
C2 C3 H3 112.1 . . ?
Er1 C2 H2 135.3 . . ?
C1 C2 Er1 73.78(15) . . ?
C1 C2 C3 135.0(3) . . ?
C1 C2 H2 112.5 . . ?
C3 C2 Er1 74.63(15) . . ?
C3 C2 H2 112.5 . . ?
Er1 C6 H6 135.6 . . ?
C5 C6 Er1 73.76(16) . . ?
C5 C6 C7 135.4(3) . . ?
C5 C6 H6 112.3 . . ?
C7 C6 Er1 74.75(17) . . ?
C7 C6 H6 112.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jr_127_0m
_database_code_depnum_ccdc_archive 'CCDC 1831315'
_audit_update_record             
;
2018-03-21 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_audit_creation_date             2018-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(η8-cyclooctatetraenyl)-tris(3,5-dimethyl-1-pyrazolyl)borate erbium'
_chemical_formula_moiety         'C23 H30 B Er N6, C4 H8 O'
_chemical_formula_sum            'C27 H38 B Er N6 O'
_chemical_formula_weight         640.70
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.2903(12)
_cell_length_b                   31.840(5)
_cell_length_c                   10.584(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.020(7)
_cell_angle_gamma                90
_cell_volume                     2732.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.08
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    3.102
_exptl_absorpt_correction_T_max  0.4898
_exptl_absorpt_correction_T_min  0.4351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0627 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.8883. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1292
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.066
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.716
_diffrn_reflns_theta_max         24.716
_diffrn_reflns_theta_min         1.279
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3754
_reflns_number_total             4660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.098
_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)+6.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C21(H21), C5(H5), C16(H16), C7(H7), C11(H11), C8(H8), C4(H4), C1(H1A),
  C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61100(3) 0.38755(2) 0.80258(2) 0.02320(7) Uani 1 1 d . . . . .
N1 N 0.3590(4) 0.39565(12) 0.6305(4) 0.0283(10) Uani 1 1 d . . . . .
N2 N 0.3842(4) 0.39831(11) 0.5059(4) 0.0253(10) Uani 1 1 d . . . . .
N4 N 0.6550(4) 0.36285(11) 0.5043(3) 0.0198(8) Uani 1 1 d . . . . .
N3 N 0.6801(4) 0.34404(12) 0.6258(3) 0.0216(9) Uani 1 1 d . . . . .
C15 C 0.7512(6) 0.30656(14) 0.6111(4) 0.0242(11) Uani 1 1 d . . . . .
N6 N 0.6489(4) 0.44148(11) 0.5417(3) 0.0217(9) Uani 1 1 d . . . . .
N5 N 0.7143(5) 0.44237(12) 0.6734(4) 0.0259(9) Uani 1 1 d . . . . .
C6 C 0.8591(7) 0.3687(2) 0.9864(5) 0.0463(16) Uani 1 1 d . . . . .
H6 H 0.972959 0.363439 0.990928 0.056 Uiso 1 1 calc R . . . .
C21 C 0.8049(6) 0.49740(16) 0.5773(6) 0.0392(14) Uani 1 1 d . . . . .
H21 H 0.862188 0.522422 0.565081 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7651(8) 0.33265(19) 0.9637(5) 0.0436(15) Uani 1 1 d . . . . .
H5 H 0.830230 0.308497 0.957344 0.052 Uiso 1 1 calc R . . . .
C16 C 0.7717(6) 0.30199(15) 0.4847(4) 0.0290(12) Uani 1 1 d . . . . .
H16 H 0.819263 0.278698 0.449817 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7096(6) 0.33778(15) 0.4206(4) 0.0264(11) Uani 1 1 d . . . . .
C14 C 0.7986(7) 0.27469(16) 0.7150(5) 0.0432(15) Uani 1 1 d . . . . .
H14A H 0.897470 0.284188 0.776092 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.821568 0.247880 0.676813 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.708055 0.271020 0.760540 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.8096(6) 0.47705(16) 0.6921(5) 0.0344(13) Uani 1 1 d . . . . .
C22 C 0.7023(6) 0.47490(15) 0.4835(5) 0.0302(12) Uani 1 1 d . . . . .
C18 C 0.7033(7) 0.34877(17) 0.2811(5) 0.0456(15) Uani 1 1 d . . . . .
H18A H 0.588357 0.348740 0.233723 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.766298 0.328005 0.243056 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.751037 0.376715 0.275972 0.068 Uiso 1 1 calc GR . . . .
O1 O 0.1239(6) 0.23466(16) 0.4961(5) 0.0851(17) Uani 1 1 d . . . . .
C10 C 0.1956(6) 0.39114(19) 0.6217(6) 0.0478(15) Uani 1 1 d . . . . .
C7 C 0.8272(8) 0.4109(2) 1.0043(5) 0.0503(17) Uani 1 1 d . . . . .
H7 H 0.924984 0.427299 1.019750 0.060 Uiso 1 1 calc R . . . .
C9 C 0.1078(6) 0.3865(2) 0.7283(6) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.136330 0.359479 0.771323 0.107 Uiso 1 1 calc GR . . . .
H9B H -0.011405 0.387726 0.694012 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.140011 0.409346 0.790654 0.107 Uiso 1 1 calc GR . . . .
C11 C 0.1186(6) 0.38991(18) 0.4894(5) 0.0436(14) Uani 1 1 d . . . . .
H11 H 0.003957 0.386479 0.455188 0.052 Uiso 1 1 calc R . . . .
C8 C 0.6889(10) 0.4348(2) 1.0052(5) 0.0600(19) Uani 1 1 d . . . . .
H8 H 0.713528 0.463863 1.018227 0.072 Uiso 1 1 calc R . . . .
C26 C 0.1866(8) 0.2162(2) 0.6153(7) 0.068(2) Uani 1 1 d . . . . .
H26A H 0.221208 0.186916 0.603526 0.081 Uiso 1 1 calc R . . . .
H26B H 0.101752 0.215758 0.668678 0.081 Uiso 1 1 calc R . . . .
C19 C 0.9085(8) 0.49088(19) 0.8212(6) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.833504 0.498877 0.877491 0.094 Uiso 1 1 calc GR . . . .
H19B H 0.977064 0.515030 0.809232 0.094 Uiso 1 1 calc GR . . . .
H19C H 0.979235 0.467752 0.860882 0.094 Uiso 1 1 calc GR . . . .
B1 B 0.5538(7) 0.40360(17) 0.4725(5) 0.0245(13) Uani 1 1 d . . . . .
C4 C 0.5999(9) 0.3231(2) 0.9480(5) 0.0509(17) Uani 1 1 d . . . . .
H4 H 0.577789 0.294107 0.931237 0.061 Uiso 1 1 calc R . . . .
C1 C 0.5180(10) 0.4261(2) 0.9910(6) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.453313 0.450409 0.996397 0.079 Uiso 1 1 calc R . . . .
C23 C 0.6532(8) 0.48385(17) 0.3411(5) 0.0513(17) Uani 1 1 d . . . . .
H23A H 0.696072 0.461677 0.292915 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.698899 0.510993 0.322496 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.532668 0.484707 0.315157 0.077 Uiso 1 1 calc GR . . . .
C3 C 0.4581(9) 0.3461(3) 0.9509(5) 0.060(2) Uani 1 1 d . . . . .
H3 H 0.361554 0.329206 0.936356 0.072 Uiso 1 1 calc R . . . .
C24 C 0.3202(13) 0.2777(3) 0.6016(14) 0.180(7) Uani 1 1 d . . . . .
H24A H 0.306248 0.302737 0.653616 0.217 Uiso 1 1 calc R . . . .
H24B H 0.424034 0.281045 0.570361 0.217 Uiso 1 1 calc R . . . .
C25 C 0.3311(11) 0.2419(3) 0.6793(10) 0.122(4) Uani 1 1 d . . . . .
H25A H 0.323504 0.249258 0.768755 0.146 Uiso 1 1 calc R . . . .
H25B H 0.435851 0.226685 0.681310 0.146 Uiso 1 1 calc R . . . .
C27 C 0.1922(12) 0.2751(3) 0.4993(10) 0.113(3) Uani 1 1 d . . . . .
H27A H 0.230731 0.280507 0.418412 0.136 Uiso 1 1 calc R . . . .
H27B H 0.107797 0.296335 0.507281 0.136 Uiso 1 1 calc R . . . .
C2 C 0.4246(8) 0.3887(3) 0.9705(5) 0.066(2) Uani 1 1 d . . . . .
H2 H 0.311264 0.393393 0.969845 0.079 Uiso 1 1 calc R . . . .
C12 C 0.2378(6) 0.39452(15) 0.4200(5) 0.0370(13) Uani 1 1 d . . . . .
C13 C 0.2244(7) 0.3953(2) 0.2761(5) 0.065(2) Uani 1 1 d . . . . .
H13A H 0.267555 0.422016 0.251134 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.108531 0.392346 0.232512 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.288525 0.372052 0.250905 0.098 Uiso 1 1 calc GR . . . .
H1 H 0.539(5) 0.4073(12) 0.366(4) 0.017(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.483(4) . ?
Er1 N3 2.489(4) . ?
Er1 N5 2.477(4) . ?
Er1 C6 2.590(5) . ?
Er1 C5 2.586(5) . ?
Er1 C7 2.594(5) . ?
Er1 C8 2.590(6) . ?
Er1 C4 2.578(6) . ?
Er1 C1 2.592(6) . ?
Er1 C3 2.577(6) . ?
Er1 C2 2.587(6) . ?
N1 N2 1.380(5) . ?
N1 C10 1.346(6) . ?
N2 B1 1.528(7) . ?
N2 C12 1.362(6) . ?
N4 N3 1.395(5) . ?
N4 C17 1.339(6) . ?
N4 B1 1.544(6) . ?
N3 C15 1.354(6) . ?
C15 C16 1.390(6) . ?
C15 C14 1.488(6) . ?
N6 N5 1.387(5) . ?
N6 C22 1.349(6) . ?
N6 B1 1.540(6) . ?
N5 C20 1.348(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(8) . ?
C6 C7 1.389(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.371(7) . ?
C21 C22 1.367(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(7) . ?
C17 C18 1.507(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 C19 1.505(7) . ?
C22 C23 1.505(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C26 1.391(8) . ?
O1 C27 1.403(9) . ?
C10 C9 1.472(8) . ?
C10 C11 1.414(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.356(7) . ?
C8 H8 0.9500 . ?
C8 C1 1.420(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.492(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B1 H1 1.12(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(9) . ?
C1 H1A 0.9500 . ?
C1 C2 1.414(10) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.407(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.397(12) . ?
C24 C27 1.352(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C2 H2 0.9500 . ?
C12 C13 1.504(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N1 Er1 N3 78.27(12) . . ?
N1 Er1 C6 172.06(18) . . ?
N1 Er1 C5 141.14(17) . . ?
N1 Er1 C7 154.91(19) . . ?
N1 Er1 C8 125.0(2) . . ?
N1 Er1 C4 113.03(17) . . ?
N1 Er1 C1 100.10(19) . . ?
N1 Er1 C3 93.12(17) . . ?
N1 Er1 C2 88.31(16) . . ?
N3 Er1 C6 99.50(16) . . ?
N3 Er1 C5 87.72(15) . . ?
N3 Er1 C7 123.40(18) . . ?
N3 Er1 C8 152.8(2) . . ?
N3 Er1 C4 92.75(17) . . ?
N3 Er1 C1 173.7(2) . . ?
N3 Er1 C3 113.1(2) . . ?
N3 Er1 C2 142.0(2) . . ?
N5 Er1 N1 81.77(12) . . ?
N5 Er1 N3 79.46(12) . . ?
N5 Er1 C6 105.42(17) . . ?
N5 Er1 C5 131.30(17) . . ?
N5 Er1 C7 89.63(16) . . ?
N5 Er1 C8 89.54(17) . . ?
N5 Er1 C4 161.74(19) . . ?
N5 Er1 C1 106.5(2) . . ?
N5 Er1 C3 165.3(2) . . ?
N5 Er1 C2 134.0(2) . . ?
C6 Er1 C7 31.07(18) . . ?
C6 Er1 C1 81.3(2) . . ?
C5 Er1 C6 30.94(18) . . ?
C5 Er1 C7 59.3(2) . . ?
C5 Er1 C8 81.0(2) . . ?
C5 Er1 C1 89.89(19) . . ?
C5 Er1 C2 80.8(2) . . ?
C8 Er1 C6 59.4(2) . . ?
C8 Er1 C7 30.9(2) . . ?
C8 Er1 C1 31.8(2) . . ?
C4 Er1 C6 59.3(2) . . ?
C4 Er1 C5 30.98(18) . . ?
C4 Er1 C7 80.9(2) . . ?
C4 Er1 C8 90.1(2) . . ?
C4 Er1 C1 82.2(2) . . ?
C4 Er1 C2 60.0(2) . . ?
C1 Er1 C7 59.7(2) . . ?
C3 Er1 C6 80.7(2) . . ?
C3 Er1 C5 59.4(2) . . ?
C3 Er1 C7 89.33(19) . . ?
C3 Er1 C8 82.1(2) . . ?
C3 Er1 C4 31.3(2) . . ?
C3 Er1 C1 60.7(2) . . ?
C3 Er1 C2 31.6(2) . . ?
C2 Er1 C6 88.94(19) . . ?
C2 Er1 C7 80.8(2) . . ?
C2 Er1 C8 60.3(2) . . ?
C2 Er1 C1 31.7(2) . . ?
N2 N1 Er1 115.8(3) . . ?
C10 N1 Er1 136.1(4) . . ?
C10 N1 N2 106.9(4) . . ?
N1 N2 B1 123.9(4) . . ?
C12 N2 N1 109.9(4) . . ?
C12 N2 B1 126.1(4) . . ?
N3 N4 B1 122.1(4) . . ?
C17 N4 N3 110.4(4) . . ?
C17 N4 B1 126.9(4) . . ?
N4 N3 Er1 116.2(3) . . ?
C15 N3 Er1 138.7(3) . . ?
C15 N3 N4 104.9(3) . . ?
N3 C15 C16 110.3(4) . . ?
N3 C15 C14 124.8(4) . . ?
C16 C15 C14 125.0(4) . . ?
N5 N6 B1 123.3(4) . . ?
C22 N6 N5 110.2(4) . . ?
C22 N6 B1 125.8(4) . . ?
N6 N5 Er1 115.6(3) . . ?
C20 N5 Er1 139.0(3) . . ?
C20 N5 N6 105.0(4) . . ?
Er1 C6 H6 134.7 . . ?
C5 C6 Er1 74.4(3) . . ?
C5 C6 H6 112.3 . . ?
C5 C6 C7 135.3(6) . . ?
C7 C6 Er1 74.6(3) . . ?
C7 C6 H6 112.3 . . ?
C20 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
C22 C21 C20 107.1(5) . . ?
Er1 C5 H5 135.3 . . ?
C6 C5 Er1 74.7(3) . . ?
C6 C5 H5 112.2 . . ?
C4 C5 Er1 74.2(3) . . ?
C4 C5 C6 135.7(6) . . ?
C4 C5 H5 112.2 . . ?
C15 C16 H16 126.9 . . ?
C17 C16 C15 106.3(4) . . ?
C17 C16 H16 126.9 . . ?
N4 C17 C16 108.2(4) . . ?
N4 C17 C18 124.2(4) . . ?
C16 C17 C18 127.7(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C20 C21 110.4(4) . . ?
N5 C20 C19 124.4(5) . . ?
C21 C20 C19 125.2(5) . . ?
N6 C22 C21 107.2(4) . . ?
N6 C22 C23 124.1(5) . . ?
C21 C22 C23 128.7(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 O1 C27 107.0(6) . . ?
N1 C10 C9 127.5(5) . . ?
N1 C10 C11 108.2(5) . . ?
C11 C10 C9 124.3(5) . . ?
Er1 C7 H7 135.9 . . ?
C6 C7 Er1 74.3(3) . . ?
C6 C7 H7 112.0 . . ?
C8 C7 Er1 74.4(3) . . ?
C8 C7 C6 135.9(6) . . ?
C8 C7 H7 112.0 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.7(4) . . ?
C12 C11 H11 126.2 . . ?
Er1 C8 H8 134.0 . . ?
C7 C8 Er1 74.7(3) . . ?
C7 C8 H8 112.7 . . ?
C7 C8 C1 134.7(6) . . ?
C1 C8 Er1 74.2(3) . . ?
C1 C8 H8 112.7 . . ?
O1 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
O1 C26 C25 107.0(6) . . ?
H26A C26 H26B 108.6 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 B1 N4 110.0(4) . . ?
N2 B1 N6 112.4(4) . . ?
N2 B1 H1 110(2) . . ?
N4 B1 H1 104(2) . . ?
N6 B1 N4 110.7(4) . . ?
N6 B1 H1 110(2) . . ?
Er1 C4 H4 133.7 . . ?
C5 C4 Er1 74.8(3) . . ?
C5 C4 H4 112.6 . . ?
C5 C4 C3 134.7(6) . . ?
C3 C4 Er1 74.3(4) . . ?
C3 C4 H4 112.6 . . ?
Er1 C1 H1A 134.0 . . ?
C8 C1 Er1 74.0(3) . . ?
C8 C1 H1A 113.4 . . ?
C2 C1 Er1 74.0(3) . . ?
C2 C1 C8 133.1(6) . . ?
C2 C1 H1A 113.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Er1 C3 H3 134.1 . . ?
C4 C3 Er1 74.4(3) . . ?
C4 C3 H3 112.6 . . ?
C4 C3 C2 134.8(6) . . ?
C2 C3 Er1 74.6(3) . . ?
C2 C3 H3 112.6 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C27 C24 H24A 109.3 . . ?
C27 C24 H24B 109.3 . . ?
C27 C24 C25 111.4(8) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25 C26 103.5(7) . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
O1 C27 H27A 109.9 . . ?
O1 C27 H27B 109.9 . . ?
C24 C27 O1 108.8(8) . . ?
C24 C27 H27A 109.9 . . ?
C24 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
Er1 C2 H2 136.7 . . ?
C1 C2 Er1 74.3(3) . . ?
C1 C2 H2 112.1 . . ?
C3 C2 Er1 73.8(3) . . ?
C3 C2 C1 135.7(6) . . ?
C3 C2 H2 112.1 . . ?
N2 C12 C13 122.8(5) . . ?
C11 C12 N2 107.3(5) . . ?
C11 C12 C13 129.9(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
