#------------------------------------------------------------------------------
#$Date: 2020-08-15 08:01:07 +0300 (Sat, 15 Aug 2020) $
#$Revision: 255343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243543.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243543
loop_
_publ_author_name
'Palumbo, Chad T.'
'Kotyk, Christopher M.'
'Ziller, Joseph W.'
'Evans, William J.'
_publ_section_title
;
 Synthesis and crystallographic characterization of diphenylamide
 rare-earth metal complexes Ln(NPh₂)₃(THF)₂ and
 [(Ph₂N)₂Ln(μ-NPh₂)]₂
;
_journal_coeditor_code           ZL2782
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1447
_journal_page_last               1453
_journal_paper_doi               10.1107/S2056989020009998
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Er (C12 H10 N)3 (C4 H8 O)2]'
_chemical_formula_sum            'C44 H46 Er N3 O2'
_chemical_formula_weight         816.10
_chemical_name_systematic
;
Tris(diphenylamido-κN)bis(tetrahydrofuran-κO)erbium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.3697(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0946(5)
_cell_length_b                   19.1086(8)
_cell_length_c                   16.3609(7)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.47
_cell_volume                     3780.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008d)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008d)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46529
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         1.639
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_T_max  0.6946
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.482
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.332
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0257P)²+1.7012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                8834
_reflns_number_total             9687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2782sup1.cif
_cod_data_source_block           1-Er
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243543
_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.
;
_shelx_estimated_absorpt_t_min   0.409
_shelx_estimated_absorpt_t_max   0.521
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er1 0.46777(2) 0.72342(2) 0.36679(2) 0.02729(3) Uani d 1 . .
O O1 0.41457(11) 0.78132(6) 0.48614(8) 0.0377(3) Uani d 1 . .
O O2 0.49661(10) 0.64664(6) 0.25832(7) 0.0342(3) Uani d 1 . .
N N1 0.28353(12) 0.71121(8) 0.33981(9) 0.0327(3) Uani d 1 . .
N N2 0.58473(13) 0.65462(8) 0.43975(9) 0.0369(3) Uani d 1 . .
N N3 0.55625(12) 0.81628(8) 0.31723(10) 0.0382(3) Uani d 1 . .
C C1 0.24325(13) 0.64570(9) 0.30972(11) 0.0316(3) Uani d 1 . .
C C2 0.23877(18) 0.58668(11) 0.35926(13) 0.0454(5) Uani d 1 . .
H H2 0.2603 0.5902 0.4153 0.054 Uiso calc 1 . .
C C3 0.20326(19) 0.52253(11) 0.32804(15) 0.0533(5) Uani d 1 . .
H H3 0.2010 0.4829 0.3629 0.064 Uiso calc 1 . .
C C4 0.17145(18) 0.51609(11) 0.24715(14) 0.0496(5) Uani d 1 . .
H H4 0.1481 0.4721 0.2258 0.060 Uiso calc 1 . .
C C5 0.17397(19) 0.57433(12) 0.19752(13) 0.0503(5) Uani d 1 . .
H H5 0.1515 0.5705 0.1417 0.060 Uiso calc 1 . .
C C6 0.20901(16) 0.63846(10) 0.22831(11) 0.0401(4) Uani d 1 . .
H H6 0.2097 0.6781 0.1933 0.048 Uiso calc 1 . .
C C7 0.20194(15) 0.76085(9) 0.35533(10) 0.0325(3) Uani d 1 . .
C C8 0.09037(16) 0.74366(11) 0.36552(12) 0.0388(4) Uani d 1 . .
H H8 0.0669 0.6966 0.3583 0.047 Uiso calc 1 . .
C C9 0.01340(19) 0.79475(13) 0.38613(14) 0.0505(5) Uani d 1 . .
H H9 -0.0616 0.7819 0.3932 0.061 Uiso calc 1 . .
C C10 0.0446(2) 0.86363(13) 0.39638(13) 0.0541(6) Uani d 1 . .
H H10 -0.0081 0.8981 0.4106 0.065 Uiso calc 1 . .
C C11 0.1541(2) 0.88162(11) 0.38556(12) 0.0496(5) Uani d 1 . .
H H11 0.1764 0.9290 0.3923 0.059 Uiso calc 1 . .
C C12 0.23129(17) 0.83184(10) 0.36517(11) 0.0401(4) Uani d 1 . .
H H12 0.3058 0.8457 0.3576 0.048 Uiso calc 1 . .
C C13 0.68712(15) 0.62707(11) 0.41862(11) 0.0396(4) Uani d 1 . .
C C14 0.73872(17) 0.57185(11) 0.46194(14) 0.0473(5) Uani d 1 . .
H H14 0.7053 0.5538 0.5095 0.057 Uiso calc 1 . .
C C15 0.8377(2) 0.54336(13) 0.43620(18) 0.0636(7) Uani d 1 . .
H H15 0.8710 0.5062 0.4664 0.076 Uiso calc 1 . .
C C16 0.8879(2) 0.56814(17) 0.36780(18) 0.0743(9) Uani d 1 . .
H H16 0.9547 0.5476 0.3500 0.089 Uiso calc 1 . .
C C17 0.8405(2) 0.62298(18) 0.32529(15) 0.0707(8) Uani d 1 . .
H H17 0.8758 0.6408 0.2784 0.085 Uiso calc 1 . .
C C18 0.74103(17) 0.65291(14) 0.35007(13) 0.0538(6) Uani d 1 . .
H H18 0.7099 0.6910 0.3202 0.065 Uiso calc 1 . .
C C19 0.54807(15) 0.63758(9) 0.51950(10) 0.0341(4) Uani d 1 . .
C C20 0.46354(16) 0.58936(10) 0.53102(12) 0.0398(4) Uani d 1 . .
H H20 0.4344 0.5639 0.4855 0.048 Uiso calc 1 . .
C C21 0.42101(19) 0.57793(11) 0.60840(13) 0.0475(5) Uani d 1 . .
H H21 0.3624 0.5455 0.6150 0.057 Uiso calc 1 . .
C C22 0.4635(2) 0.61339(12) 0.67505(13) 0.0526(5) Uani d 1 . .
H H22 0.4338 0.6059 0.7276 0.063 Uiso calc 1 . .
C C23 0.5498(2) 0.65999(12) 0.66552(12) 0.0507(5) Uani d 1 . .
H H23 0.5806 0.6836 0.7118 0.061 Uiso calc 1 . .
C C24 0.59134(16) 0.67236(11) 0.58859(11) 0.0415(4) Uani d 1 . .
H H24 0.6500 0.7049 0.5826 0.050 Uiso calc 1 . .
C C25 0.63270(15) 0.85741(11) 0.36236(12) 0.0416(4) Uani d 1 . .
C C26 0.69543(17) 0.82757(13) 0.42630(13) 0.0482(5) Uani d 1 . .
H H26 0.6919 0.7785 0.4353 0.058 Uiso calc 1 . .
C C27 0.7629(2) 0.86864(16) 0.47698(16) 0.0645(7) Uani d 1 . .
H H27 0.8037 0.8472 0.5205 0.077 Uiso calc 1 . .
C C28 0.7714(2) 0.93895(17) 0.4653(2) 0.0823(10) Uani d 1 . .
H H28 0.8172 0.9668 0.5003 0.099 Uiso calc 1 . .
C C29 0.7123(3) 0.96868(15) 0.4017(2) 0.0867(10) Uani d 1 . .
H H29 0.7185 1.0176 0.3924 0.104 Uiso calc 1 . .
C C30 0.6437(2) 0.92913(13) 0.35027(18) 0.0632(7) Uani d 1 . .
H H30 0.6040 0.9512 0.3066 0.076 Uiso calc 1 . .
C C31 0.54035(15) 0.83254(9) 0.23354(11) 0.0350(4) Uani d 1 . .
C C32 0.62980(18) 0.84668(11) 0.18308(13) 0.0462(5) Uani d 1 . .
H H32 0.7025 0.8494 0.2061 0.055 Uiso calc 1 . .
C C33 0.6130(2) 0.85670(13) 0.10019(15) 0.0608(7) Uani d 1 . .
H H33 0.6743 0.8668 0.0670 0.073 Uiso calc 1 . .
C C34 0.5090(2) 0.85236(13) 0.06487(14) 0.0627(7) Uani d 1 . .
H H34 0.4985 0.8586 0.0076 0.075 Uiso calc 1 . .
C C35 0.4203(2) 0.83897(12) 0.11336(14) 0.0528(5) Uani d 1 . .
H H35 0.3482 0.8360 0.0893 0.063 Uiso calc 1 . .
C C36 0.43466(16) 0.82969(10) 0.19732(12) 0.0406(4) Uani d 1 . .
H H36 0.3723 0.8214 0.2302 0.049 Uiso calc 1 . .
C C37 0.32888(16) 0.75422(11) 0.53980(11) 0.0399(4) Uani d 1 . .
H H37A 0.3413 0.7040 0.5519 0.048 Uiso calc 0.373(12) A 1
H H37B 0.2544 0.7600 0.5142 0.048 Uiso calc 0.373(12) A 1
H H37C 0.3558 0.7122 0.5695 0.048 Uiso calc 0.627(12) A 2
H H37D 0.2615 0.7416 0.5075 0.048 Uiso calc 0.627(12) A 2
C C38 0.3404(9) 0.7980(6) 0.6171(5) 0.0594(9) Uani d 0.373(12) A 1
H H38A 0.2728 0.8262 0.6249 0.071 Uiso calc 0.373(12) A 1
H H38B 0.3515 0.7673 0.6654 0.071 Uiso calc 0.373(12) A 1
C C39 0.4396(9) 0.8454(7) 0.6074(5) 0.0594(9) Uani d 0.373(12) A 1
H H39A 0.4255 0.8925 0.6302 0.071 Uiso calc 0.373(12) A 1
H H39B 0.5063 0.8254 0.6347 0.071 Uiso calc 0.373(12) A 1
C C38B 0.3045(6) 0.8127(3) 0.5990(4) 0.0594(9) Uani d 0.627(12) A 2
H H38C 0.2464 0.8443 0.5767 0.071 Uiso calc 0.627(12) A 2
H H38D 0.2810 0.7940 0.6523 0.071 Uiso calc 0.627(12) A 2
C C39B 0.4123(6) 0.8488(4) 0.6068(3) 0.0594(9) Uani d 0.627(12) A 2
H H39C 0.4640 0.8231 0.6437 0.071 Uiso calc 0.627(12) A 2
H H39D 0.4035 0.8972 0.6273 0.071 Uiso calc 0.627(12) A 2
C C40 0.4521(2) 0.84841(14) 0.51903(15) 0.0667(7) Uani d 1 . .
H H40A 0.5305 0.8565 0.5057 0.080 Uiso calc 0.373(12) A 1
H H40B 0.4070 0.8870 0.4954 0.080 Uiso calc 0.373(12) A 1
H H40C 0.4191 0.8877 0.4874 0.080 Uiso calc 0.627(12) A 2
H H40D 0.5337 0.8521 0.5178 0.080 Uiso calc 0.627(12) A 2
C C41 0.4980(2) 0.66225(11) 0.17130(12) 0.0475(5) Uani d 1 . .
H H41A 0.5565 0.6968 0.1595 0.057 Uiso calc 1 . .
H H41B 0.4258 0.6814 0.1523 0.057 Uiso calc 1 . .
C C42 0.5211(2) 0.59331(14) 0.12968(13) 0.0617(7) Uani d 1 . .
H H42A 0.5757 0.5994 0.0861 0.074 Uiso calc 0.633(7) B 1
H H42B 0.4524 0.5732 0.1054 0.074 Uiso calc 0.633(7) B 1
H H42C 0.4789 0.5896 0.0773 0.074 Uiso calc 0.367(7) B 2
H H42D 0.6009 0.5885 0.1188 0.074 Uiso calc 0.367(7) B 2
C C43 0.5677(4) 0.54620(19) 0.1983(2) 0.0532(12) Uani d 0.633(7) B 1
H H43A 0.5525 0.4962 0.1868 0.064 Uiso calc 0.633(7) B 1
H H43B 0.6483 0.5530 0.2064 0.064 Uiso calc 0.633(7) B 1
C C44 0.4865(6) 0.5413(3) 0.1856(4) 0.0460(18) Uani d 0.367(7) B 2
H H44A 0.5295 0.4977 0.1786 0.055 Uiso calc 0.367(7) B 2
H H44B 0.4070 0.5306 0.1767 0.055 Uiso calc 0.367(7) B 2
C C45 0.50666(19) 0.57083(10) 0.26924(12) 0.0441(4) Uani d 1 . .
H H45A 0.4327 0.5487 0.2707 0.053 Uiso calc 0.633(7) B 1
H H45B 0.5477 0.5598 0.3207 0.053 Uiso calc 0.633(7) B 1
H H45C 0.4511 0.5533 0.3077 0.053 Uiso calc 0.367(7) B 2
H H45D 0.5814 0.5582 0.2904 0.053 Uiso calc 0.367(7) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Er1 N2 . . 110.83(6) ?
N3 Er1 N1 . . 119.13(5) ?
N2 Er1 N1 . . 130.04(6) ?
N3 Er1 O2 . . 98.14(5) ?
N2 Er1 O2 . . 86.14(5) ?
N1 Er1 O2 . . 87.22(5) ?
N3 Er1 O1 . . 94.06(5) ?
N2 Er1 O1 . . 90.89(5) ?
N1 Er1 O1 . . 85.59(5) ?
O2 Er1 O1 . . 167.72(4) ?
C40 O1 C37 . . 107.88(14) ?
C40 O1 Er1 . . 129.21(12) ?
C37 O1 Er1 . . 122.85(10) ?
C41 O2 C45 . . 108.63(13) ?
C41 O2 Er1 . . 128.32(11) ?
C45 O2 Er1 . . 122.84(10) ?
C7 N1 C1 . . 114.95(14) ?
C7 N1 Er1 . . 126.06(11) ?
C1 N1 Er1 . . 118.82(11) ?
C13 N2 C19 . . 115.94(15) ?
C13 N2 Er1 . . 129.66(12) ?
C19 N2 Er1 . . 114.40(11) ?
C25 N3 C31 . . 117.24(15) ?
C25 N3 Er1 . . 124.53(12) ?
C31 N3 Er1 . . 118.10(11) ?
C2 C1 C6 . . 117.53(17) ?
C2 C1 N1 . . 121.89(16) ?
C6 C1 N1 . . 120.57(16) ?
C1 C2 C3 . . 121.08(19) ?
C1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
C4 C3 C2 . . 120.58(19) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 C5 . . 119.03(19) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C4 C5 C6 . . 120.66(19) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C5 C6 C1 . . 121.10(18) ?
C5 C6 H6 . . 119.5 ?
C1 C6 H6 . . 119.5 ?
N1 C7 C8 . . 123.27(17) ?
N1 C7 C12 . . 119.81(16) ?
C8 C7 C12 . . 116.86(17) ?
C9 C8 C7 . . 120.9(2) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C10 C9 C8 . . 121.0(2) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 118.8(2) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C12 C11 C10 . . 121.0(2) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C11 C12 C7 . . 121.4(2) ?
C11 C12 H12 . . 119.3 ?
C7 C12 H12 . . 119.3 ?
N2 C13 C18 . . 119.85(19) ?
N2 C13 C14 . . 122.87(19) ?
C18 C13 C14 . . 117.25(19) ?
C15 C14 C13 . . 121.0(2) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C16 C15 C14 . . 120.9(3) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C15 C16 C17 . . 119.3(2) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C16 C17 C18 . . 121.0(3) ?
C16 C17 H17 . . 119.5 ?
C18 C17 H17 . . 119.5 ?
C13 C18 C17 . . 120.5(2) ?
C13 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C24 . . 117.75(17) ?
C20 C19 N2 . . 121.36(16) ?
C24 C19 N2 . . 120.76(17) ?
C19 C20 C21 . . 120.95(17) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C22 C21 C20 . . 120.3(2) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 119.8(2) ?
C21 C22 H22 . . 120.1 ?
C23 C22 H22 . . 120.1 ?
C22 C23 C24 . . 120.18(19) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C23 C24 C19 . . 120.98(19) ?
C23 C24 H24 . . 119.5 ?
C19 C24 H24 . . 119.5 ?
C30 C25 C26 . . 117.1(2) ?
C30 C25 N3 . . 122.6(2) ?
C26 C25 N3 . . 120.13(19) ?
C27 C26 C25 . . 121.0(2) ?
C27 C26 H26 . . 119.5 ?
C25 C26 H26 . . 119.5 ?
C28 C27 C26 . . 121.2(3) ?
C28 C27 H27 . . 119.4 ?
C26 C27 H27 . . 119.4 ?
C27 C28 C29 . . 118.4(3) ?
C27 C28 H28 . . 120.8 ?
C29 C28 H28 . . 120.8 ?
C28 C29 C30 . . 121.8(3) ?
C28 C29 H29 . . 119.1 ?
C30 C29 H29 . . 119.1 ?
C29 C30 C25 . . 120.5(3) ?
C29 C30 H30 . . 119.8 ?
C25 C30 H30 . . 119.8 ?
C36 C31 C32 . . 117.94(18) ?
C36 C31 N3 . . 120.30(16) ?
C32 C31 N3 . . 121.59(17) ?
C33 C32 C31 . . 120.5(2) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C34 C33 C32 . . 121.1(2) ?
C34 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C35 C34 C33 . . 119.2(2) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.9(2) ?
C34 C35 H35 . . 119.6 ?
C36 C35 H35 . . 119.6 ?
C35 C36 C31 . . 120.33(19) ?
C35 C36 H36 . . 119.8 ?
C31 C36 H36 . . 119.8 ?
O1 C37 C38B . . 105.9(2) ?
O1 C37 C38 . . 104.6(3) ?
O1 C37 H37A . . 110.8 ?
C38 C37 H37A . . 110.8 ?
O1 C37 H37B . . 110.8 ?
C38 C37 H37B . . 110.8 ?
H37A C37 H37B . . 108.9 ?
O1 C37 H37C . . 110.6 ?
C38B C37 H37C . . 110.6 ?
O1 C37 H37D . . 110.6 ?
C38B C37 H37D . . 110.6 ?
H37C C37 H37D . . 108.7 ?
C39 C38 C37 . . 107.4(5) ?
C39 C38 H38A . . 110.2 ?
C37 C38 H38A . . 110.2 ?
C39 C38 H38B . . 110.2 ?
C37 C38 H38B . . 110.2 ?
H38A C38 H38B . . 108.5 ?
C40 C39 C38 . . 103.3(6) ?
C40 C39 H39A . . 111.1 ?
C38 C39 H39A . . 111.1 ?
C40 C39 H39B . . 111.1 ?
C38 C39 H39B . . 111.1 ?
H39A C39 H39B . . 109.1 ?
C39B C38B C37 . . 102.4(3) ?
C39B C38B H38C . . 111.3 ?
C37 C38B H38C . . 111.3 ?
C39B C38B H38D . . 111.3 ?
C37 C38B H38D . . 111.3 ?
H38C C38B H38D . . 109.2 ?
C38B C39B C40 . . 102.4(4) ?
C38B C39B H39C . . 111.3 ?
C40 C39B H39C . . 111.3 ?
C38B C39B H39D . . 111.3 ?
C40 C39B H39D . . 111.3 ?
H39C C39B H39D . . 109.2 ?
C39 C40 O1 . . 107.0(5) ?
O1 C40 C39B . . 104.5(3) ?
C39 C40 H40A . . 110.3 ?
O1 C40 H40A . . 110.3 ?
C39 C40 H40B . . 110.3 ?
O1 C40 H40B . . 110.3 ?
H40A C40 H40B . . 108.6 ?
O1 C40 H40C . . 110.9 ?
C39B C40 H40C . . 110.9 ?
O1 C40 H40D . . 110.9 ?
C39B C40 H40D . . 110.9 ?
H40C C40 H40D . . 108.9 ?
O2 C41 C42 . . 105.57(16) ?
O2 C41 H41A . . 110.6 ?
C42 C41 H41A . . 110.6 ?
O2 C41 H41B . . 110.6 ?
C42 C41 H41B . . 110.6 ?
H41A C41 H41B . . 108.8 ?
C44 C42 C41 . . 105.0(3) ?
C41 C42 C43 . . 104.49(19) ?
C41 C42 H42A . . 110.9 ?
C43 C42 H42A . . 110.9 ?
C41 C42 H42B . . 110.9 ?
C43 C42 H42B . . 110.9 ?
H42A C42 H42B . . 108.9 ?
C44 C42 H42C . . 110.7 ?
C41 C42 H42C . . 110.7 ?
C44 C42 H42D . . 110.7 ?
C41 C42 H42D . . 110.7 ?
H42C C42 H42D . . 108.8 ?
C45 C43 C42 . . 102.0(3) ?
C45 C43 H43A . . 111.4 ?
C42 C43 H43A . . 111.4 ?
C45 C43 H43B . . 111.4 ?
C42 C43 H43B . . 111.4 ?
H43A C43 H43B . . 109.2 ?
C42 C44 C45 . . 106.3(4) ?
C42 C44 H44A . . 110.5 ?
C45 C44 H44A . . 110.5 ?
C42 C44 H44B . . 110.5 ?
C45 C44 H44B . . 110.5 ?
H44A C44 H44B . . 108.7 ?
O2 C45 C43 . . 105.2(2) ?
O2 C45 C44 . . 104.5(3) ?
O2 C45 H45A . . 110.7 ?
C43 C45 H45A . . 110.7 ?
O2 C45 H45B . . 110.7 ?
C43 C45 H45B . . 110.7 ?
H45A C45 H45B . . 108.8 ?
O2 C45 H45C . . 110.8 ?
C44 C45 H45C . . 110.8 ?
O2 C45 H45D . . 110.8 ?
C44 C45 H45D . . 110.8 ?
H45C C45 H45D . . 108.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 N3 . 2.2344(15) ?
Er1 N2 . 2.2524(15) ?
Er1 N1 . 2.2733(15) ?
Er1 O2 . 2.3353(11) ?
Er1 O1 . 2.3475(12) ?
O1 C40 . 1.458(2) ?
O1 C37 . 1.469(2) ?
O2 C41 . 1.455(2) ?
O2 C45 . 1.464(2) ?
N1 C7 . 1.396(2) ?
N1 C1 . 1.427(2) ?
N2 C13 . 1.397(2) ?
N2 C19 . 1.426(2) ?
N3 C25 . 1.409(2) ?
N3 C31 . 1.413(2) ?
C1 C2 . 1.391(3) ?
C1 C6 . 1.392(2) ?
C2 C3 . 1.392(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.375(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.378(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.387(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.403(3) ?
C7 C12 . 1.410(3) ?
C8 C9 . 1.396(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.379(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.383(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.380(3) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C18 . 1.401(3) ?
C13 C14 . 1.408(3) ?
C14 C15 . 1.389(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.370(4) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.375(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.401(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.392(3) ?
C19 C24 . 1.402(2) ?
C20 C21 . 1.395(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.373(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.383(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.387(3) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 C30 . 1.391(3) ?
C25 C26 . 1.399(3) ?
C26 C27 . 1.392(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.361(4) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.371(5) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.391(4) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C36 . 1.397(3) ?
C31 C32 . 1.403(3) ?
C32 C33 . 1.380(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.374(4) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.373(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.9500 ?
C36 H36 . 0.9500 ?
C37 C38B . 1.512(4) ?
C37 C38 . 1.520(7) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 H37C . 0.9900 ?
C37 H37D . 0.9900 ?
C38 C39 . 1.515(8) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C39 C40 . 1.458(8) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C38B C39B . 1.479(5) ?
C38B H38C . 0.9900 ?
C38B H38D . 0.9900 ?
C39B C40 . 1.525(5) ?
C39B H39C . 0.9900 ?
C39B H39D . 0.9900 ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
C40 H40C . 0.9900 ?
C40 H40D . 0.9900 ?
C41 C42 . 1.512(3) ?
C41 H41A . 0.9900 ?
C41 H41B . 0.9900 ?
C42 C44 . 1.421(7) ?
C42 C43 . 1.535(5) ?
C42 H42A . 0.9900 ?
C42 H42B . 0.9900 ?
C42 H42C . 0.9900 ?
C42 H42D . 0.9900 ?
C43 C45 . 1.468(4) ?
C43 H43A . 0.9900 ?
C43 H43B . 0.9900 ?
C44 C45 . 1.495(6) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
C45 H45C . 0.9900 ?
C45 H45D . 0.9900 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 N1 C1 C2 . . . . -103.9(2) ?
Er1 N1 C1 C2 . . . . 71.7(2) ?
C7 N1 C1 C6 . . . . 77.5(2) ?
Er1 N1 C1 C6 . . . . -106.84(17) ?
C6 C1 C2 C3 . . . . 1.2(3) ?
N1 C1 C2 C3 . . . . -177.48(19) ?
C1 C2 C3 C4 . . . . -0.1(4) ?
C2 C3 C4 C5 . . . . -0.8(4) ?
C3 C4 C5 C6 . . . . 0.6(3) ?
C4 C5 C6 C1 . . . . 0.5(3) ?
C2 C1 C6 C5 . . . . -1.3(3) ?
N1 C1 C6 C5 . . . . 177.33(18) ?
C1 N1 C7 C8 . . . . 18.8(2) ?
Er1 N1 C7 C8 . . . . -156.41(14) ?
C1 N1 C7 C12 . . . . -164.08(16) ?
Er1 N1 C7 C12 . . . . 20.7(2) ?
N1 C7 C8 C9 . . . . 175.84(18) ?
C12 C7 C8 C9 . . . . -1.3(3) ?
C7 C8 C9 C10 . . . . 0.6(3) ?
C8 C9 C10 C11 . . . . 0.3(3) ?
C9 C10 C11 C12 . . . . -0.2(3) ?
C10 C11 C12 C7 . . . . -0.6(3) ?
N1 C7 C12 C11 . . . . -175.93(17) ?
C8 C7 C12 C11 . . . . 1.3(3) ?
C19 N2 C13 C18 . . . . -165.92(17) ?
Er1 N2 C13 C18 . . . . 13.5(3) ?
C19 N2 C13 C14 . . . . 16.3(3) ?
Er1 N2 C13 C14 . . . . -164.33(14) ?
N2 C13 C14 C15 . . . . 176.38(18) ?
C18 C13 C14 C15 . . . . -1.5(3) ?
C13 C14 C15 C16 . . . . -0.1(3) ?
C14 C15 C16 C17 . . . . 1.4(4) ?
C15 C16 C17 C18 . . . . -1.1(4) ?
N2 C13 C18 C17 . . . . -176.2(2) ?
C14 C13 C18 C17 . . . . 1.8(3) ?
C16 C17 C18 C13 . . . . -0.5(4) ?
C13 N2 C19 C20 . . . . -106.2(2) ?
Er1 N2 C19 C20 . . . . 74.27(19) ?
C13 N2 C19 C24 . . . . 77.9(2) ?
Er1 N2 C19 C24 . . . . -101.57(17) ?
C24 C19 C20 C21 . . . . 2.1(3) ?
N2 C19 C20 C21 . . . . -173.83(18) ?
C19 C20 C21 C22 . . . . -1.2(3) ?
C20 C21 C22 C23 . . . . -0.8(3) ?
C21 C22 C23 C24 . . . . 1.7(4) ?
C22 C23 C24 C19 . . . . -0.7(3) ?
C20 C19 C24 C23 . . . . -1.2(3) ?
N2 C19 C24 C23 . . . . 174.82(18) ?
C31 N3 C25 C30 . . . . 38.1(3) ?
Er1 N3 C25 C30 . . . . -146.15(19) ?
C31 N3 C25 C26 . . . . -146.81(18) ?
Er1 N3 C25 C26 . . . . 28.9(2) ?
C30 C25 C26 C27 . . . . 2.0(3) ?
N3 C25 C26 C27 . . . . -173.3(2) ?
C25 C26 C27 C28 . . . . -1.0(4) ?
C26 C27 C28 C29 . . . . -0.5(5) ?
C27 C28 C29 C30 . . . . 0.9(5) ?
C28 C29 C30 C25 . . . . 0.2(5) ?
C26 C25 C30 C29 . . . . -1.6(4) ?
N3 C25 C30 C29 . . . . 173.6(2) ?
C25 N3 C31 C36 . . . . -140.86(18) ?
Er1 N3 C31 C36 . . . . 43.1(2) ?
C25 N3 C31 C32 . . . . 44.0(3) ?
Er1 N3 C31 C32 . . . . -131.98(16) ?
C36 C31 C32 C33 . . . . -0.6(3) ?
N3 C31 C32 C33 . . . . 174.59(19) ?
C31 C32 C33 C34 . . . . -0.7(3) ?
C32 C33 C34 C35 . . . . 1.1(4) ?
C33 C34 C35 C36 . . . . -0.1(4) ?
C34 C35 C36 C31 . . . . -1.2(3) ?
C32 C31 C36 C35 . . . . 1.6(3) ?
N3 C31 C36 C35 . . . . -173.69(18) ?
C40 O1 C37 C38B . . . . 8.2(4) ?
Er1 O1 C37 C38B . . . . -169.3(4) ?
C40 O1 C37 C38 . . . . -15.1(6) ?
Er1 O1 C37 C38 . . . . 167.4(5) ?
O1 C37 C38 C39 . . . . -4.4(9) ?
C37 C38 C39 C40 . . . . 21.8(10) ?
O1 C37 C38B C39B . . . . -30.9(5) ?
C37 C38B C39B C40 . . . . 40.7(5) ?
C38 C39 C40 O1 . . . . -31.4(8) ?
C37 O1 C40 C39 . . . . 30.0(5) ?
Er1 O1 C40 C39 . . . . -152.7(5) ?
C37 O1 C40 C39B . . . . 17.1(4) ?
Er1 O1 C40 C39B . . . . -165.6(3) ?
C38B C39B C40 O1 . . . . -36.4(5) ?
C45 O2 C41 C42 . . . . -5.6(2) ?
Er1 O2 C41 C42 . . . . 179.56(14) ?
O2 C41 C42 C44 . . . . 23.5(4) ?
O2 C41 C42 C43 . . . . -17.4(3) ?
C41 C42 C43 C45 . . . . 33.5(3) ?
C41 C42 C44 C45 . . . . -32.0(5) ?
C41 O2 C45 C43 . . . . 27.7(3) ?
Er1 O2 C45 C43 . . . . -157.2(2) ?
C41 O2 C45 C44 . . . . -13.3(4) ?
Er1 O2 C45 C44 . . . . 161.9(3) ?
C42 C43 C45 O2 . . . . -37.2(3) ?
C42 C44 C45 O2 . . . . 28.5(5) ?

_cod_database_fobs_code 2243543
