#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322269
loop_
_publ_author_name
'Dirk Pfeiffer'
'Bhekumusa J. Ximba'
'Louise M. Liable-Sands'
'Arnold L. Rheingold'
'Mary Jane Heeg'
'David M. Coleman'
'H. Bernhard Schlegel'
'Thomas F. Kuech'
'Charles H. Winter'
_publ_contact_author
;
     Dr. C. H. Winter
     Department of Chemistry
     Wayne State University
     Detroit, MI 48202
     USA
;
_publ_contact_author_email       cwinter@sun.science.wayne.edu
_publ_contact_author_fax         '+313 577 2099'
_publ_contact_author_phone       '+313 577 5224'
_publ_section_title
;
 Synthesis, Structure, and Molecular Orbital Studies of Yttrium, Erbium,
 and Lutetium Complexes Bearing η2-Pyrazolato Ligands: Development of a
 New Class of Precursors for Doping Semiconductors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4539
_journal_page_last               4548
_journal_paper_doi               10.1021/ic990319o
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C44 H77 Er N8'
_chemical_formula_weight         885.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9714(3)
_cell_length_b                   10.6371(2)
_cell_length_c                   22.13320(10)
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4928.69(12)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19062
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.705
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.689
_refine_ls_goodness_of_fit_obs   1.759
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.711
_refine_ls_restrained_S_obs      1.759
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         -9.233
_refine_ls_shift/esd_mean        0.227
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0848
_refine_ls_wR_factor_obs         0.0808
_reflns_number_observed          6086
_reflns_number_total             7021
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990319o_5.cif
_cod_data_source_block           win34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Er Er 0.269279(7) 0.06722(2) 0.116981(7) 0.03255(9) Uani 1 d . .
N1 N 0.1777(2) 0.0594(3) 0.04848(15) 0.0381(8) Uani 1 d . .
N2 N 0.1862(2) -0.0537(3) 0.0793(2) 0.0402(8) Uani 1 d . .
N3 N 0.33535(14) 0.1690(3) 0.05138(14) 0.0351(7) Uani 1 d . .
N4 N 0.33707(15) 0.0388(3) 0.04160(14) 0.0346(7) Uani 1 d . .
N5 N 0.15108(14) 0.2375(3) 0.14682(14) 0.0366(8) Uani 1 d . .
H5A H 0.13388(14) 0.1914(3) 0.11776(14) 0.044 Uiso 1 calc R .
N6 N 0.21566(14) 0.2495(3) 0.15816(14) 0.0359(7) Uani 1 d . .
N7 N 0.32837(15) -0.0371(3) 0.19196(15) 0.0440(9) Uani 1 d . .
N8 N 0.26660(15) -0.0249(3) 0.21179(15) 0.0418(8) Uani 1 d . .
C1 C 0.1500(2) -0.1421(4) 0.0498(2) 0.0459(11) Uani 1 d . .
C2 C 0.1176(2) -0.0863(4) -0.0001(2) 0.0520(12) Uani 1 d . .
H2A H 0.0890(2) -0.1256(4) -0.0284(2) 0.062 Uiso 1 calc R .
C3 C 0.1362(2) 0.0397(4) 0.0005(2) 0.0390(10) Uani 1 d . .
C4 C 0.1496(2) -0.2759(4) 0.0723(2) 0.0641(13) Uani 1 d . .
C5 C 0.1152(4) -0.2822(6) 0.1307(3) 0.107(2) Uani 1 d . .
H5B H 0.1375(4) -0.2303(6) 0.1612(3) 0.161 Uiso 1 calc R .
H5C H 0.1143(4) -0.3685(6) 0.1448(3) 0.161 Uiso 1 calc R .
H5D H 0.0718(4) -0.2517(6) 0.1235(3) 0.161 Uiso 1 calc R .
C6 C 0.1147(6) -0.3615(7) 0.0263(4) 0.192(6) Uani 1 d . .
H6A H 0.0726(6) -0.3277(7) 0.0158(4) 0.289 Uiso 1 calc R .
H6B H 0.1107(6) -0.4448(7) 0.0435(4) 0.289 Uiso 1 calc R .
H6C H 0.1387(6) -0.3668(7) -0.0098(4) 0.289 Uiso 1 calc R .
C7 C 0.2170(4) -0.3191(7) 0.0889(6) 0.211(6) Uani 1 d . .
H7A H 0.2375(4) -0.2602(7) 0.1174(6) 0.317 Uiso 1 calc R .
H7B H 0.2409(4) -0.3231(7) 0.0527(6) 0.317 Uiso 1 calc R .
H7C H 0.2159(4) -0.4018(7) 0.1073(6) 0.317 Uiso 1 calc R .
C8 C 0.1211(2) 0.1420(5) -0.0454(2) 0.0522(11) Uani 1 d . .
C9 C 0.1186(5) 0.2693(6) -0.0166(3) 0.142(4) Uani 1 d . .
H9A H 0.1087(5) 0.3321(6) -0.0475(3) 0.213 Uiso 1 calc R .
H9B H 0.1596(5) 0.2881(6) 0.0039(3) 0.213 Uiso 1 calc R .
H9C H 0.0857(5) 0.2699(6) 0.0125(3) 0.213 Uiso 1 calc R .
C10 C 0.0578(4) 0.1162(9) -0.0799(4) 0.154(4) Uani 1 d . .
H10A H 0.0590(4) 0.0336(9) -0.0983(4) 0.231 Uiso 1 calc R .
H10B H 0.0504(4) 0.1793(9) -0.1112(4) 0.231 Uiso 1 calc R .
H10C H 0.0237(4) 0.1193(9) -0.0523(4) 0.231 Uiso 1 calc R .
C11 C 0.1733(4) 0.1436(8) -0.0895(3) 0.142(3) Uani 1 d . .
H11A H 0.1759(4) 0.0619(8) -0.1087(3) 0.214 Uiso 1 calc R .
H11B H 0.2138(4) 0.1628(8) -0.0681(3) 0.214 Uiso 1 calc R .
H11C H 0.1638(4) 0.2072(8) -0.1202(3) 0.214 Uiso 1 calc R .
C12 C 0.3711(2) 0.0164(4) -0.0063(2) 0.0353(9) Uani 1 d . .
C13 C 0.3924(2) 0.1310(4) -0.0281(2) 0.0401(10) Uani 1 d . .
H13A H 0.4177(2) 0.1434(4) -0.0613(2) 0.048 Uiso 1 calc R .
C14 C 0.3690(2) 0.2234(4) 0.0091(2) 0.0338(9) Uani 1 d . .
C15 C 0.3790(2) -0.1164(4) -0.0297(2) 0.0480(11) Uani 1 d . .
C16 C 0.4034(3) -0.2021(4) 0.0221(2) 0.0689(14) Uani 1 d . .
H16A H 0.4447(3) -0.1725(4) 0.0382(2) 0.103 Uiso 1 calc R .
H16B H 0.4075(3) -0.2873(4) 0.0071(2) 0.103 Uiso 1 calc R .
H16C H 0.3734(3) -0.2010(4) 0.0538(2) 0.103 Uiso 1 calc R .
C17 C 0.3144(3) -0.1644(6) -0.0551(3) 0.082(2) Uani 1 d . .
H17A H 0.2987(3) -0.1105(6) -0.0881(3) 0.122 Uiso 1 calc R .
H17B H 0.2843(3) -0.1636(6) -0.0235(3) 0.122 Uiso 1 calc R .
H17C H 0.3189(3) -0.2495(6) -0.0699(3) 0.122 Uiso 1 calc R .
C18 C 0.4268(3) -0.1181(5) -0.0789(3) 0.085(2) Uani 1 d . .
H18A H 0.4677(3) -0.0869(5) -0.0625(3) 0.128 Uiso 1 calc R .
H18B H 0.4114(3) -0.0650(5) -0.1123(3) 0.128 Uiso 1 calc R .
H18C H 0.4318(3) -0.2035(5) -0.0932(3) 0.128 Uiso 1 calc R .
C19 C 0.3789(2) 0.3656(4) 0.0071(2) 0.0433(10) Uani 1 d . .
C20 C 0.4003(3) 0.4045(5) -0.0551(2) 0.0670(15) Uani 1 d . .
H20A H 0.4057(3) 0.4950(5) -0.0563(2) 0.100 Uiso 1 calc R .
H20B H 0.3683(3) 0.3791(5) -0.0861(2) 0.100 Uiso 1 calc R .
H20C H 0.4406(3) 0.3639(5) -0.0623(2) 0.100 Uiso 1 calc R .
C21 C 0.3160(2) 0.4325(4) 0.0193(3) 0.0585(13) Uani 1 d . .
H21A H 0.3221(2) 0.5228(4) 0.0173(3) 0.088 Uiso 1 calc R .
H21B H 0.3031(2) 0.4098(4) 0.0592(3) 0.088 Uiso 1 calc R .
H21C H 0.2831(2) 0.4072(4) -0.0109(3) 0.088 Uiso 1 calc R .
C22 C 0.4310(2) 0.4025(4) 0.0561(3) 0.0615(13) Uani 1 d . .
H22A H 0.4376(2) 0.4927(4) 0.0553(3) 0.092 Uiso 1 calc R .
H22B H 0.4706(2) 0.3600(4) 0.0482(3) 0.092 Uiso 1 calc R .
H22C H 0.4176(2) 0.3779(4) 0.0956(3) 0.092 Uiso 1 calc R .
C23 C 0.2224(2) 0.3284(4) 0.2059(2) 0.0395(9) Uani 1 d . .
C24 C 0.1617(2) 0.3648(4) 0.2232(2) 0.0459(10) Uani 1 d . .
H24A H 0.1530(2) 0.4202(4) 0.2547(2) 0.055 Uiso 1 calc R .
C25 C 0.1171(2) 0.3038(4) 0.1850(2) 0.0425(10) Uani 1 d . .
C26 C 0.2871(2) 0.3652(4) 0.2350(2) 0.0489(11) Uani 1 d . .
C27 C 0.2958(5) 0.5027(8) 0.2312(7) 0.256(9) Uani 1 d . .
H27A H 0.2925(5) 0.5285(8) 0.1891(7) 0.383 Uiso 1 calc R .
H27B H 0.3376(5) 0.5253(8) 0.2490(7) 0.383 Uiso 1 calc R .
H27C H 0.2631(5) 0.5447(8) 0.2529(7) 0.383 Uiso 1 calc R .
C28 C 0.2927(3) 0.3282(12) 0.2989(3) 0.180(6) Uani 1 d . .
H28A H 0.2861(3) 0.2382(12) 0.3021(3) 0.270 Uiso 1 calc R .
H28B H 0.2608(3) 0.3722(12) 0.3208(3) 0.270 Uiso 1 calc R .
H28C H 0.3350(3) 0.3495(12) 0.3160(3) 0.270 Uiso 1 calc R .
C29 C 0.3395(3) 0.2999(10) 0.2048(3) 0.170(5) Uani 1 d . .
H29A H 0.3378(3) 0.3226(10) 0.1623(3) 0.254 Uiso 1 calc R .
H29B H 0.3345(3) 0.2097(10) 0.2086(3) 0.254 Uiso 1 calc R .
H29C H 0.3804(3) 0.3250(10) 0.2238(3) 0.254 Uiso 1 calc R .
C30 C 0.0445(2) 0.3014(5) 0.1823(2) 0.0498(11) Uani 1 d . .
C31 C 0.0170(3) 0.3935(8) 0.1378(4) 0.127(3) Uani 1 d . .
H31A H 0.0349(3) 0.3796(8) 0.0989(4) 0.190 Uiso 1 calc R .
H31B H 0.0270(3) 0.4780(8) 0.1517(4) 0.190 Uiso 1 calc R .
H31C H -0.0290(3) 0.3830(8) 0.1336(4) 0.190 Uiso 1 calc R .
C32 C 0.0219(3) 0.3118(13) 0.2427(3) 0.196(6) Uani 1 d . .
H32A H 0.0418(3) 0.2472(13) 0.2684(3) 0.294 Uiso 1 calc R .
H32B H -0.0241(3) 0.3012(13) 0.2410(3) 0.294 Uiso 1 calc R .
H32C H 0.0329(3) 0.3940(13) 0.2592(3) 0.294 Uiso 1 calc R .
C33 C 0.0200(3) 0.1712(7) 0.1580(5) 0.145(4) Uani 1 d . .
H33A H 0.0332(3) 0.1590(7) 0.1172(5) 0.218 Uiso 1 calc R .
H33B H -0.0263(3) 0.1688(7) 0.1579(5) 0.218 Uiso 1 calc R .
H33C H 0.0378(3) 0.1049(7) 0.1840(5) 0.218 Uiso 1 calc R .
C34 C 0.2666(2) -0.0735(4) 0.2675(2) 0.0396(10) Uani 1 d . .
C35 C 0.3279(2) -0.1159(5) 0.2843(2) 0.0507(12) Uani 1 d . .
H35A H 0.3415(2) -0.1539(5) 0.3212(2) 0.061 Uiso 1 calc R .
C36 C 0.3648(2) -0.0911(4) 0.2361(2) 0.0457(11) Uani 1 d . .
C37 C 0.2071(2) -0.0768(4) 0.3027(2) 0.0470(11) Uani 1 d . .
C38 C 0.1538(2) 0.0026(6) 0.2704(2) 0.0670(15) Uani 1 d . .
H38A H 0.1159(2) -0.0004(6) 0.2934(2) 0.101 Uiso 1 calc R .
H38B H 0.1440(2) -0.0308(6) 0.2302(2) 0.101 Uiso 1 calc R .
H38C H 0.1681(2) 0.0890(6) 0.2674(2) 0.101 Uiso 1 calc R .
C39 C 0.2220(2) -0.0223(6) 0.3667(2) 0.0692(14) Uani 1 d . .
H39A H 0.1838(2) -0.0247(6) 0.3892(2) 0.104 Uiso 1 calc R .
H39B H 0.2364(2) 0.0639(6) 0.3634(2) 0.104 Uiso 1 calc R .
H39C H 0.2553(2) -0.0720(6) 0.3876(2) 0.104 Uiso 1 calc R .
C40 C 0.1843(2) -0.2117(5) 0.3083(2) 0.0647(14) Uani 1 d . .
H40A H 0.1461(2) -0.2134(5) 0.3310(2) 0.097 Uiso 1 calc R .
H40B H 0.2175(2) -0.2614(5) 0.3293(2) 0.097 Uiso 1 calc R .
H40C H 0.1748(2) -0.2465(5) 0.2683(2) 0.097 Uiso 1 calc R .
C41 C 0.4356(2) -0.1160(6) 0.2301(2) 0.070(2) Uani 1 d . .
C42 C 0.4620(2) -0.0241(7) 0.1849(3) 0.093(2) Uani 1 d . .
H42A H 0.4573(2) 0.0612(7) 0.1995(3) 0.140 Uiso 1 calc R .
H42B H 0.4385(2) -0.0332(7) 0.1461(3) 0.140 Uiso 1 calc R .
H42C H 0.5068(2) -0.0419(7) 0.1805(3) 0.140 Uiso 1 calc R .
C43 C 0.4709(3) -0.0977(10) 0.2919(3) 0.153(4) Uani 1 d . .
H43A H 0.4655(3) -0.0117(10) 0.3052(3) 0.229 Uiso 1 calc R .
H43B H 0.5159(3) -0.1152(10) 0.2887(3) 0.229 Uiso 1 calc R .
H43C H 0.4535(3) -0.1547(10) 0.3210(3) 0.229 Uiso 1 calc R .
C44 C 0.4430(3) -0.2472(7) 0.2078(5) 0.146(4) Uani 1 d . .
H44A H 0.4262(3) -0.3056(7) 0.2365(5) 0.219 Uiso 1 calc R .
H44B H 0.4879(3) -0.2647(7) 0.2035(5) 0.219 Uiso 1 calc R .
H44C H 0.4198(3) -0.2566(7) 0.1689(5) 0.219 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Er N2 98.83(11) . . ?
N4 Er N7 97.57(11) . . ?
N2 Er N7 111.02(12) . . ?
N4 Er N3 35.42(10) . . ?
N2 Er N3 120.18(11) . . ?
N7 Er N3 111.04(11) . . ?
N4 Er N8 131.06(11) . . ?
N2 Er N8 91.92(12) . . ?
N7 Er N8 35.25(11) . . ?
N3 Er N8 143.75(11) . . ?
N4 Er N1 92.52(11) . . ?
N2 Er N1 34.63(11) . . ?
N7 Er N1 145.56(12) . . ?
N3 Er N1 96.12(11) . . ?
N8 Er N1 120.01(11) . . ?
N4 Er N6 134.43(10) . . ?
N2 Er N6 103.03(11) . . ?
N7 Er N6 110.75(12) . . ?
N3 Er N6 99.64(10) . . ?
N8 Er N6 87.79(11) . . ?
N1 Er N6 83.89(10) . . ?
C3 N1 N2 108.1(3) . . ?
C3 N1 Er 165.2(3) . . ?
N2 N1 Er 69.0(2) . . ?
C1 N2 N1 108.2(3) . . ?
C1 N2 Er 164.3(3) . . ?
N1 N2 Er 76.4(2) . . ?
C14 N3 N4 107.5(3) . . ?
C14 N3 Er 174.1(3) . . ?
N4 N3 Er 70.1(2) . . ?
C12 N4 N3 108.6(3) . . ?
C12 N4 Er 173.4(3) . . ?
N3 N4 Er 74.5(2) . . ?
C25 N5 N6 113.2(3) . . ?
C23 N6 N5 105.0(3) . . ?
C23 N6 Er 139.0(2) . . ?
N5 N6 Er 109.2(2) . . ?
C36 N7 N8 108.2(3) . . ?
C36 N7 Er 176.4(3) . . ?
N8 N7 Er 73.2(2) . . ?
C34 N8 N7 107.7(3) . . ?
C34 N8 Er 177.4(3) . . ?
N7 N8 Er 71.5(2) . . ?
N2 C1 C2 108.7(4) . . ?
N2 C1 C4 120.7(4) . . ?
C2 C1 C4 130.6(4) . . ?
C3 C2 C1 106.2(4) . . ?
N1 C3 C2 108.8(4) . . ?
N1 C3 C8 121.3(4) . . ?
C2 C3 C8 129.7(4) . . ?
C6 C4 C7 112.7(7) . . ?
C6 C4 C1 110.8(5) . . ?
C7 C4 C1 110.1(4) . . ?
C6 C4 C5 108.0(6) . . ?
C7 C4 C5 105.3(6) . . ?
C1 C4 C5 109.6(4) . . ?
C9 C8 C3 112.1(4) . . ?
C9 C8 C10 109.0(6) . . ?
C3 C8 C10 110.6(4) . . ?
C9 C8 C11 108.1(6) . . ?
C3 C8 C11 108.1(4) . . ?
C10 C8 C11 108.9(6) . . ?
N4 C12 C13 108.4(3) . . ?
N4 C12 C15 120.9(3) . . ?
C13 C12 C15 130.6(4) . . ?
C12 C13 C14 106.3(3) . . ?
N3 C14 C13 109.2(3) . . ?
N3 C14 C19 121.9(3) . . ?
C13 C14 C19 128.9(3) . . ?
C17 C15 C16 109.1(4) . . ?
C17 C15 C18 110.0(4) . . ?
C16 C15 C18 108.9(4) . . ?
C17 C15 C12 109.0(4) . . ?
C16 C15 C12 109.7(4) . . ?
C18 C15 C12 110.2(4) . . ?
C14 C19 C21 109.5(3) . . ?
C14 C19 C20 110.0(4) . . ?
C21 C19 C20 109.5(4) . . ?
C14 C19 C22 108.8(3) . . ?
C21 C19 C22 109.8(4) . . ?
C20 C19 C22 109.3(4) . . ?
N6 C23 C24 109.2(3) . . ?
N6 C23 C26 122.9(3) . . ?
C24 C23 C26 127.9(4) . . ?
C23 C24 C25 107.1(4) . . ?
N5 C25 C24 105.5(3) . . ?
N5 C25 C30 122.4(4) . . ?
C24 C25 C30 132.1(4) . . ?
C28 C26 C27 108.6(8) . . ?
C28 C26 C23 111.0(4) . . ?
C27 C26 C23 109.9(4) . . ?
C28 C26 C29 106.8(6) . . ?
C27 C26 C29 109.8(8) . . ?
C23 C26 C29 110.7(4) . . ?
C32 C30 C31 115.3(6) . . ?
C32 C30 C25 110.1(4) . . ?
C31 C30 C25 111.3(4) . . ?
C32 C30 C33 105.5(7) . . ?
C31 C30 C33 104.5(5) . . ?
C25 C30 C33 109.7(4) . . ?
N8 C34 C35 108.8(3) . . ?
N8 C34 C37 122.0(3) . . ?
C35 C34 C37 129.3(4) . . ?
C36 C35 C34 106.5(4) . . ?
N7 C36 C35 108.9(4) . . ?
N7 C36 C41 122.1(4) . . ?
C35 C36 C41 129.0(4) . . ?
C34 C37 C38 110.3(3) . . ?
C34 C37 C39 109.6(4) . . ?
C38 C37 C39 108.7(4) . . ?
C34 C37 C40 109.8(4) . . ?
C38 C37 C40 109.4(4) . . ?
C39 C37 C40 109.1(4) . . ?
C44 C41 C42 109.5(6) . . ?
C44 C41 C43 111.1(6) . . ?
C42 C41 C43 109.3(5) . . ?
C44 C41 C36 108.3(5) . . ?
C42 C41 C36 109.8(4) . . ?
C43 C41 C36 108.9(5) . . ?
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
Er N4 2.275(3) . ?
Er N2 2.282(3) . ?
Er N7 2.298(3) . ?
Er N3 2.332(3) . ?
Er N8 2.320(3) . ?
Er N1 2.377(3) . ?
Er N6 2.445(3) . ?
N1 C3 1.349(5) . ?
N1 N2 1.390(4) . ?
N2 C1 1.353(5) . ?
N3 C14 1.336(5) . ?
N3 N4 1.402(4) . ?
N4 C12 1.333(5) . ?
N5 C25 1.338(5) . ?
N5 N6 1.369(4) . ?
N6 C23 1.350(5) . ?
N7 C36 1.334(5) . ?
N7 N8 1.398(4) . ?
N8 C34 1.337(5) . ?
C1 C2 1.395(6) . ?
C1 C4 1.507(6) . ?
C2 C3 1.396(6) . ?
C3 C8 1.509(6) . ?
C4 C6 1.522(9) . ?
C4 C7 1.511(9) . ?
C4 C5 1.519(7) . ?
C8 C9 1.499(8) . ?
C8 C10 1.516(8) . ?
C8 C11 1.510(7) . ?
C12 C13 1.395(6) . ?
C12 C15 1.517(6) . ?
C13 C14 1.391(5) . ?
C14 C19 1.529(5) . ?
C15 C17 1.524(7) . ?
C15 C16 1.530(7) . ?
C15 C18 1.522(6) . ?
C19 C21 1.536(6) . ?
C19 C20 1.530(6) . ?
C19 C22 1.544(6) . ?
C23 C24 1.407(5) . ?
C23 C26 1.518(6) . ?
C24 C25 1.385(6) . ?
C25 C30 1.521(5) . ?
C26 C28 1.464(8) . ?
C26 C27 1.478(10) . ?
C26 C29 1.492(8) . ?
C30 C32 1.448(7) . ?
C30 C31 1.482(7) . ?
C30 C33 1.561(8) . ?
C34 C35 1.391(6) . ?
C34 C37 1.510(6) . ?
C35 C36 1.380(6) . ?
C36 C41 1.520(6) . ?
C37 C38 1.543(6) . ?
C37 C39 1.545(7) . ?
C37 C40 1.520(6) . ?
C41 C44 1.492(10) . ?
C41 C42 1.525(7) . ?
C41 C43 1.528(8) . ?
