#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322270.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_4322270
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            'C43 H67 Er N8'
_chemical_formula_weight         863.31
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7914(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.91690(10)
_cell_length_b                   19.5730(2)
_cell_length_c                   20.1065(2)
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4590.87(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Siemens P4_CCD'
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27525
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         10775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          1.328
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                5869
_reflns_number_total             10775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990319o_6.cif
_cod_data_source_block           win37
_cod_original_cell_volume        4590.86(6)
_cod_database_code               4322270
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.184772(18) 0.754070(13) 0.399714(12) 0.02718(8) Uani 1 1 d . . .
N1 N 0.0025(4) 0.7226(2) 0.3356(3) 0.0305(11) Uani 1 1 d . . .
N2 N 0.0181(4) 0.7921(2) 0.3277(3) 0.0305(12) Uani 1 1 d . . .
N3 N 0.3376(4) 0.7171(2) 0.4807(2) 0.0392(12) Uani 1 1 d . . .
N4 N 0.2683(4) 0.6580(2) 0.4656(3) 0.0380(12) Uani 1 1 d . . .
N5 N 0.2458(4) 0.8663(2) 0.4202(2) 0.0337(11) Uani 1 1 d . . .
N6 N 0.2892(4) 0.8413(2) 0.3652(2) 0.0368(12) Uani 1 1 d . . .
N7 N 0.2547(5) 0.6831(3) 0.3142(3) 0.0452(13) Uani 1 1 d . . .
N8 N 0.0759(4) 0.7562(3) 0.4939(2) 0.0397(11) Uani 1 1 d . . .
C1 C -0.0808(5) 0.8186(3) 0.2915(3) 0.0339(14) Uani 1 1 d . A .
C2 C -0.1568(5) 0.7663(3) 0.2749(3) 0.0408(15) Uani 1 1 d . . .
H2A H -0.2318 0.7697 0.2491 0.049 Uiso 1 1 calc R . .
C3 C -0.1035(5) 0.7072(3) 0.3030(3) 0.0376(15) Uani 1 1 d . B .
C4 C -0.0909(5) 0.8942(3) 0.2769(3) 0.0417(16) Uani 1 1 d . . .
C5 C -0.212(4) 0.9046(19) 0.247(2) 0.18(2) Uani 0.50 1 d P A 1
H5A H -0.2348 0.8751 0.2080 0.264 Uiso 0.50 1 calc PR A 1
H5B H -0.2251 0.9519 0.2332 0.264 Uiso 0.50 1 calc PR A 1
H5C H -0.2580 0.8938 0.2806 0.264 Uiso 0.50 1 calc PR A 1
C6 C -0.012(4) 0.9057(17) 0.222(2) 0.19(3) Uani 0.50 1 d P A 1
H6A H -0.0384 0.8759 0.1831 0.286 Uiso 0.50 1 calc PR A 1
H6B H 0.0667 0.8953 0.2420 0.286 Uiso 0.50 1 calc PR A 1
H6C H -0.0183 0.9529 0.2067 0.286 Uiso 0.50 1 calc PR A 1
C7 C -0.058(4) 0.9368(19) 0.3354(15) 0.17(3) Uani 0.50 1 d P A 1
H7A H 0.0226 0.9298 0.3550 0.260 Uiso 0.50 1 calc PR A 1
H7B H -0.1035 0.9252 0.3687 0.260 Uiso 0.50 1 calc PR A 1
H7C H -0.0707 0.9843 0.3223 0.260 Uiso 0.50 1 calc PR A 1
C5' C -0.194(3) 0.9118(10) 0.2260(13) 0.057(7) Uani 0.50 1 d P A 2
H5'A H -0.2607 0.8926 0.2393 0.085 Uiso 0.50 1 calc PR A 2
H5'B H -0.1867 0.8934 0.1822 0.085 Uiso 0.50 1 calc PR A 2
H5'C H -0.2012 0.9611 0.2228 0.085 Uiso 0.50 1 calc PR A 2
C6' C 0.011(2) 0.9229(14) 0.258(2) 0.112(17) Uani 0.50 1 d P A 2
H6'A H 0.0784 0.9109 0.2923 0.167 Uiso 0.50 1 calc PR A 2
H6'B H 0.0045 0.9722 0.2551 0.167 Uiso 0.50 1 calc PR A 2
H6'C H 0.0195 0.9046 0.2145 0.167 Uiso 0.50 1 calc PR A 2
C7' C -0.113(5) 0.923(2) 0.3442(18) 0.18(3) Uani 0.50 1 d P A 2
H7'A H -0.0479 0.9133 0.3805 0.273 Uiso 0.50 1 calc PR A 2
H7'B H -0.1814 0.9025 0.3545 0.273 Uiso 0.50 1 calc PR A 2
H7'C H -0.1236 0.9723 0.3402 0.273 Uiso 0.50 1 calc PR A 2
C8 C -0.1509(6) 0.6343(3) 0.2994(4) 0.0537(19) Uani 1 1 d . . .
C9 C -0.263(4) 0.638(2) 0.330(3) 0.19(2) Uani 0.50 1 d P B 1
H9A H -0.2471 0.6648 0.3717 0.288 Uiso 0.50 1 calc PR B 1
H9B H -0.2850 0.5920 0.3406 0.288 Uiso 0.50 1 calc PR B 1
H9C H -0.3242 0.6588 0.2977 0.288 Uiso 0.50 1 calc PR B 1
C10 C -0.073(3) 0.5824(19) 0.350(2) 0.110(14) Uani 0.50 1 d P B 1
H10A H -0.0643 0.5992 0.3961 0.166 Uiso 0.50 1 calc PR B 1
H10B H 0.0012 0.5787 0.3380 0.166 Uiso 0.50 1 calc PR B 1
H10C H -0.1099 0.5379 0.3464 0.166 Uiso 0.50 1 calc PR B 1
C11 C -0.148(5) 0.5964(19) 0.236(2) 0.30(4) Uani 0.50 1 d P B 1
H11A H -0.1793 0.5510 0.2385 0.452 Uiso 0.50 1 calc PR B 1
H11B H -0.0692 0.5927 0.2301 0.452 Uiso 0.50 1 calc PR B 1
H11C H -0.1930 0.6206 0.1974 0.452 Uiso 0.50 1 calc PR B 1
C9' C -0.2718(18) 0.6362(9) 0.3072(19) 0.073(9) Uani 0.50 1 d P B 2
H9'A H -0.3152 0.6671 0.2739 0.110 Uiso 0.50 1 calc PR B 2
H9'B H -0.2750 0.6520 0.3526 0.110 Uiso 0.50 1 calc PR B 2
H9'C H -0.3045 0.5907 0.3005 0.110 Uiso 0.50 1 calc PR B 2
C10' C -0.075(2) 0.5901(16) 0.345(2) 0.092(14) Uani 0.50 1 d P B 2
H10D H 0.0018 0.5927 0.3358 0.139 Uiso 0.50 1 calc PR B 2
H10E H -0.1022 0.5434 0.3397 0.139 Uiso 0.50 1 calc PR B 2
H10F H -0.0722 0.6045 0.3919 0.139 Uiso 0.50 1 calc PR B 2
C11' C -0.1600(16) 0.6077(9) 0.2257(11) 0.047(5) Uani 0.50 1 d P B 2
H11D H -0.2118 0.6368 0.1945 0.070 Uiso 0.50 1 calc PR B 2
H11E H -0.1891 0.5613 0.2224 0.070 Uiso 0.50 1 calc PR B 2
H11F H -0.0848 0.6085 0.2143 0.070 Uiso 0.50 1 calc PR B 2
C12 C 0.3210(5) 0.6068(3) 0.5042(3) 0.0403(15) Uani 1 1 d . . .
C13 C 0.4239(5) 0.6309(3) 0.5428(3) 0.0464(16) Uani 1 1 d . . .
H13A H 0.4776 0.6052 0.5735 0.056 Uiso 1 1 calc R . .
C14 C 0.4328(5) 0.6993(3) 0.5278(3) 0.0349(14) Uani 1 1 d . . .
C15 C 0.2663(7) 0.5368(3) 0.4989(4) 0.055(2) Uani 1 1 d . . .
C16 C 0.3434(7) 0.4881(4) 0.5469(4) 0.078(3) Uani 1 1 d . . .
H16A H 0.3526 0.5045 0.5931 0.117 Uiso 1 1 calc R . .
H16B H 0.4179 0.4856 0.5345 0.117 Uiso 1 1 calc R . .
H16C H 0.3090 0.4430 0.5434 0.117 Uiso 1 1 calc R . .
C17 C 0.1532(6) 0.5433(4) 0.5213(5) 0.086(3) Uani 1 1 d . . .
H17A H 0.1665 0.5604 0.5675 0.129 Uiso 1 1 calc R . .
H17B H 0.1166 0.4989 0.5193 0.129 Uiso 1 1 calc R . .
H17C H 0.1039 0.5748 0.4914 0.129 Uiso 1 1 calc R . .
C18 C 0.2533(8) 0.5108(4) 0.4282(4) 0.095(3) Uani 1 1 d . . .
H18A H 0.3281 0.5076 0.4165 0.142 Uiso 1 1 calc R . .
H18B H 0.2053 0.5418 0.3972 0.142 Uiso 1 1 calc R . .
H18C H 0.2180 0.4659 0.4250 0.142 Uiso 1 1 calc R . .
C19 C 0.5204(4) 0.7520(4) 0.5548(3) 0.0477(14) Uani 1 1 d . . .
C20 C 0.5533(7) 0.7911(5) 0.4967(4) 0.090(3) Uani 1 1 d . . .
H20A H 0.6104 0.8253 0.5147 0.135 Uiso 1 1 calc R . .
H20B H 0.4860 0.8134 0.4703 0.135 Uiso 1 1 calc R . .
H20C H 0.5847 0.7598 0.4678 0.135 Uiso 1 1 calc R . .
C21 C 0.4673(7) 0.8025(4) 0.5993(5) 0.090(3) Uani 1 1 d . . .
H21A H 0.5232 0.8373 0.6174 0.135 Uiso 1 1 calc R . .
H21B H 0.4453 0.7778 0.6365 0.135 Uiso 1 1 calc R . .
H21C H 0.4001 0.8239 0.5718 0.135 Uiso 1 1 calc R . .
C22 C 0.6259(6) 0.7198(4) 0.5975(4) 0.072(2) Uani 1 1 d . . .
H22A H 0.6816 0.7551 0.6145 0.109 Uiso 1 1 calc R . .
H22B H 0.6589 0.6878 0.5701 0.109 Uiso 1 1 calc R . .
H22C H 0.6051 0.6959 0.6355 0.109 Uiso 1 1 calc R . .
C23 C 0.3505(5) 0.8926(3) 0.3437(3) 0.0359(14) Uani 1 1 d . . .
C24 C 0.3432(5) 0.9514(3) 0.3832(3) 0.0419(15) Uani 1 1 d . . .
H24A H 0.3759 0.9945 0.3787 0.050 Uiso 1 1 calc R . .
C25 C 0.2772(5) 0.9325(3) 0.4306(3) 0.0340(13) Uani 1 1 d . . .
C26 C 0.4079(5) 0.8822(3) 0.2840(3) 0.0405(17) Uani 1 1 d . . .
C27 C 0.5007(7) 0.8291(4) 0.3029(4) 0.084(3) Uani 1 1 d . . .
H27A H 0.5382 0.8220 0.2649 0.126 Uiso 1 1 calc R . .
H27B H 0.4670 0.7865 0.3138 0.126 Uiso 1 1 calc R . .
H27C H 0.5565 0.8446 0.3420 0.126 Uiso 1 1 calc R . .
C28 C 0.3159(7) 0.8593(5) 0.2227(4) 0.096(3) Uani 1 1 d . . .
H28A H 0.2576 0.8945 0.2119 0.144 Uiso 1 1 calc R . .
H28B H 0.2809 0.8172 0.2337 0.144 Uiso 1 1 calc R . .
H28C H 0.3511 0.8519 0.1839 0.144 Uiso 1 1 calc R . .
C29 C 0.4624(6) 0.9482(4) 0.2671(4) 0.070(2) Uani 1 1 d . . .
H29A H 0.4036 0.9829 0.2548 0.104 Uiso 1 1 calc R . .
H29B H 0.4999 0.9406 0.2292 0.104 Uiso 1 1 calc R . .
H29C H 0.5184 0.9634 0.3063 0.104 Uiso 1 1 calc R . .
C30 C 0.2446(6) 0.9758(3) 0.4860(3) 0.0410(17) Uani 1 1 d . . .
C31 C 0.1829(6) 1.0399(3) 0.4542(4) 0.065(2) Uani 1 1 d . . .
H31A H 0.1617 1.0680 0.4895 0.098 Uiso 1 1 calc R . .
H31B H 0.1144 1.0269 0.4216 0.098 Uiso 1 1 calc R . .
H31C H 0.2334 1.0656 0.4312 0.098 Uiso 1 1 calc R . .
C32 C 0.1625(6) 0.9358(4) 0.5217(3) 0.059(2) Uani 1 1 d . . .
H32A H 0.1420 0.9639 0.5572 0.089 Uiso 1 1 calc R . .
H32B H 0.2000 0.8945 0.5417 0.089 Uiso 1 1 calc R . .
H32C H 0.0938 0.9238 0.4889 0.089 Uiso 1 1 calc R . .
C33 C 0.3513(6) 0.9972(4) 0.5375(4) 0.066(2) Uani 1 1 d . . .
H33A H 0.3289 1.0249 0.5727 0.098 Uiso 1 1 calc R . .
H33B H 0.4013 1.0235 0.5148 0.098 Uiso 1 1 calc R . .
H33C H 0.3915 0.9569 0.5579 0.098 Uiso 1 1 calc R . .
C34 C 0.3552(6) 0.6520(4) 0.3282(4) 0.061(2) Uani 1 1 d . . .
H34A H 0.4011 0.6579 0.3717 0.073 Uiso 1 1 calc R . .
C35 C 0.3965(7) 0.6112(4) 0.2827(5) 0.069(3) Uani 1 1 d . . .
H35A H 0.4695 0.5911 0.2946 0.082 Uiso 1 1 calc R . .
C36 C 0.3296(8) 0.6007(4) 0.2202(5) 0.080(3) Uani 1 1 d . . .
H36A H 0.3558 0.5739 0.1876 0.096 Uiso 1 1 calc R . .
C37 C 0.2273(9) 0.6289(4) 0.2065(4) 0.084(3) Uani 1 1 d . . .
H37A H 0.1793 0.6205 0.1640 0.101 Uiso 1 1 calc R . .
C38 C 0.1883(7) 0.6702(4) 0.2522(3) 0.061(2) Uani 1 1 d . . .
H38A H 0.1148 0.6897 0.2405 0.074 Uiso 1 1 calc R . .
C39 C -0.0356(5) 0.7743(3) 0.4823(3) 0.0501(18) Uani 1 1 d . . .
H39A H -0.0699 0.7901 0.4387 0.060 Uiso 1 1 calc R . .
C40 C -0.1005(6) 0.7709(4) 0.5296(4) 0.074(3) Uani 1 1 d . . .
H40A H -0.1777 0.7846 0.5190 0.088 Uiso 1 1 calc R . .
C41 C -0.0527(6) 0.7470(4) 0.5939(4) 0.074(2) Uani 1 1 d . . .
H41A H -0.0970 0.7417 0.6273 0.088 Uiso 1 1 calc R . .
C42 C 0.0593(6) 0.7318(4) 0.6067(4) 0.066(2) Uani 1 1 d . . .
H42A H 0.0961 0.7182 0.6505 0.079 Uiso 1 1 calc R . .
C43 C 0.1205(5) 0.7360(3) 0.5558(3) 0.0509(18) Uani 1 1 d . . .
H43B H 0.1984 0.7237 0.5659 0.061 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
N3 Er N6 92.75(17) . . ?
N3 Er N5 89.88(17) . . ?
N6 Er N5 35.26(15) . . ?
N3 Er N2 173.40(17) . . ?
N6 Er N2 91.17(16) . . ?
N5 Er N2 90.27(16) . . ?
N3 Er N1 144.03(16) . . ?
N6 Er N1 121.39(17) . . ?
N5 Er N1 124.15(16) . . ?
N2 Er N1 34.33(14) . . ?
N3 Er N4 35.07(15) . . ?
N6 Er N4 124.03(16) . . ?
N5 Er N4 124.31(17) . . ?
N2 Er N4 143.12(15) . . ?
N1 Er N4 109.13(15) . . ?
N3 Er N7 89.12(18) . . ?
N6 Er N7 85.83(17) . . ?
N5 Er N7 120.93(16) . . ?
N2 Er N7 96.46(17) . . ?
N1 Er N7 82.98(17) . . ?
N4 Er N7 77.52(17) . . ?
N3 Er N8 85.86(16) . . ?
N6 Er N8 127.65(17) . . ?
N5 Er N8 92.39(17) . . ?
N2 Er N8 87.55(15) . . ?
N1 Er N8 81.79(16) . . ?
N4 Er N8 79.39(16) . . ?
N7 Er N8 146.31(17) . . ?
C3 N1 N2 107.5(5) . . ?
C3 N1 Er 175.7(4) . . ?
N2 N1 Er 71.2(3) . . ?
C1 N2 N1 108.3(5) . . ?
C1 N2 Er 173.7(4) . . ?
N1 N2 Er 74.5(3) . . ?
C14 N3 N4 107.8(5) . . ?
C14 N3 Er 175.7(4) . . ?
N4 N3 Er 76.3(3) . . ?
C12 N4 N3 107.6(5) . . ?
C12 N4 Er 176.3(4) . . ?
N3 N4 Er 68.7(3) . . ?
C25 N5 N6 108.8(4) . . ?
C25 N5 Er 177.7(4) . . ?
N6 N5 Er 71.5(3) . . ?
C23 N6 N5 107.5(5) . . ?
C23 N6 Er 179.1(4) . . ?
N5 N6 Er 73.3(3) . . ?
C34 N7 C38 116.3(6) . . ?
C34 N7 Er 121.9(5) . . ?
C38 N7 Er 121.6(4) . . ?
C43 N8 C39 116.0(5) . . ?
C43 N8 Er 122.7(4) . . ?
C39 N8 Er 121.2(4) . . ?
N2 C1 C2 107.7(5) . . ?
N2 C1 C4 120.4(5) . . ?
C2 C1 C4 131.9(5) . . ?
C1 C2 C3 107.6(5) . . ?
N1 C3 C2 108.8(5) . . ?
N1 C3 C8 122.4(6) . . ?
C2 C3 C8 128.8(6) . . ?
C7 C4 C6' 83(3) . . ?
C7 C4 C5 110(3) . . ?
C6' C4 C5 131(2) . . ?
C7 C4 C5' 119.1(19) . . ?
C6' C4 C5' 111(2) . . ?
C5 C4 C5' 21(3) . . ?
C7 C4 C1 114.5(15) . . ?
C6' C4 C1 112.9(12) . . ?
C5 C4 C1 104.4(14) . . ?
C5' C4 C1 112.8(9) . . ?
C7 C4 C7' 29(4) . . ?
C6' C4 C7' 113(3) . . ?
C5 C4 C7' 89(3) . . ?
C5' C4 C7' 105(2) . . ?
C1 C4 C7' 102.3(18) . . ?
C7 C4 C6 113(3) . . ?
C6' C4 C6 30(3) . . ?
C5 C4 C6 111(2) . . ?
C5' C4 C6 90(2) . . ?
C1 C4 C6 103.7(13) . . ?
C7' C4 C6 142(2) . . ?
C10' C8 C9' 116(2) . . ?
C10' C8 C11 97(2) . . ?
C9' C8 C11 107(3) . . ?
C10' C8 C3 110.5(10) . . ?
C9' C8 C3 109.2(9) . . ?
C11 C8 C3 115.6(17) . . ?
C10' C8 C11' 108.9(19) . . ?
C9' C8 C11' 103.3(16) . . ?
C11 C8 C11' 12(2) . . ?
C3 C8 C11' 108.1(9) . . ?
C10' C8 C9 104(2) . . ?
C9' C8 C9 17(3) . . ?
C11 C8 C9 122(3) . . ?
C3 C8 C9 105.8(15) . . ?
C11' C8 C9 119(2) . . ?
C10' C8 C10 4(2) . . ?
C9' C8 C10 113.5(19) . . ?
C11 C8 C10 97(2) . . ?
C3 C8 C10 113.8(13) . . ?
C11' C8 C10 108.3(16) . . ?
C9 C8 C10 102(2) . . ?
N4 C12 C13 108.9(5) . . ?
N4 C12 C15 119.4(6) . . ?
C13 C12 C15 131.7(6) . . ?
C14 C13 C12 107.8(5) . . ?
N3 C14 C13 108.0(5) . . ?
N3 C14 C19 119.9(5) . . ?
C13 C14 C19 132.1(5) . . ?
C18 C15 C12 109.7(6) . . ?
C18 C15 C17 112.8(7) . . ?
C12 C15 C17 107.5(6) . . ?
C18 C15 C16 108.7(7) . . ?
C12 C15 C16 109.1(6) . . ?
C17 C15 C16 108.9(7) . . ?
C14 C19 C22 111.1(6) . . ?
C14 C19 C20 110.0(5) . . ?
C22 C19 C20 109.5(6) . . ?
C14 C19 C21 108.2(5) . . ?
C22 C19 C21 109.1(6) . . ?
C20 C19 C21 108.9(7) . . ?
N6 C23 C24 109.0(5) . . ?
N6 C23 C26 120.8(5) . . ?
C24 C23 C26 130.2(5) . . ?
C25 C24 C23 105.8(5) . . ?
N5 C25 C24 108.9(5) . . ?
N5 C25 C30 123.1(5) . . ?
C24 C25 C30 128.0(5) . . ?
C27 C26 C23 108.7(6) . . ?
C27 C26 C29 108.6(6) . . ?
C23 C26 C29 110.4(5) . . ?
C27 C26 C28 111.5(7) . . ?
C23 C26 C28 108.1(5) . . ?
C29 C26 C28 109.6(6) . . ?
C25 C30 C33 110.5(5) . . ?
C25 C30 C31 109.1(6) . . ?
C33 C30 C31 108.7(5) . . ?
C25 C30 C32 110.0(5) . . ?
C33 C30 C32 110.1(6) . . ?
C31 C30 C32 108.4(6) . . ?
N7 C34 C35 123.9(7) . . ?
C36 C35 C34 118.6(8) . . ?
C37 C36 C35 118.3(8) . . ?
C36 C37 C38 122.2(9) . . ?
N7 C38 C37 120.7(8) . . ?
C40 C39 N8 123.6(6) . . ?
C39 C40 C41 119.4(6) . . ?
C42 C41 C40 117.2(6) . . ?
C41 C42 C43 120.2(7) . . ?
N8 C43 C42 123.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er N3 2.298(5) . ?
Er N6 2.302(5) . ?
Er N5 2.324(4) . ?
Er N2 2.328(5) . ?
Er N1 2.370(5) . ?
Er N4 2.396(5) . ?
Er N7 2.483(5) . ?
Er N8 2.506(4) . ?
N1 C3 1.333(7) . ?
N1 N2 1.387(6) . ?
N2 C1 1.357(7) . ?
N3 C14 1.365(7) . ?
N3 N4 1.417(6) . ?
N4 C12 1.343(7) . ?
N5 C25 1.352(6) . ?
N5 N6 1.401(6) . ?
N6 C23 1.362(7) . ?
N7 C34 1.321(8) . ?
N7 C38 1.356(8) . ?
N8 C43 1.309(7) . ?
N8 C39 1.349(7) . ?
C1 C2 1.362(7) . ?
C1 C4 1.509(8) . ?
C2 C3 1.382(8) . ?
C3 C8 1.532(8) . ?
C4 C7 1.43(3) . ?
C4 C6' 1.46(3) . ?
C4 C5 1.46(4) . ?
C4 C5' 1.47(3) . ?
C4 C7' 1.54(3) . ?
C4 C6 1.61(4) . ?
C8 C10' 1.45(3) . ?
C8 C9' 1.48(3) . ?
C8 C11 1.48(4) . ?
C8 C11' 1.55(2) . ?
C8 C9 1.58(4) . ?
C8 C10 1.59(4) . ?
C12 C13 1.392(8) . ?
C12 C15 1.511(9) . ?
C13 C14 1.382(8) . ?
C14 C19 1.489(8) . ?
C15 C18 1.488(10) . ?
C15 C17 1.511(10) . ?
C15 C16 1.524(9) . ?
C19 C22 1.508(8) . ?
C19 C20 1.513(9) . ?
C19 C21 1.553(9) . ?
C23 C24 1.412(8) . ?
C23 C26 1.512(8) . ?
C24 C25 1.405(8) . ?
C25 C30 1.512(8) . ?
C26 C27 1.508(9) . ?
C26 C29 1.515(8) . ?
C26 C28 1.540(9) . ?
C30 C33 1.526(9) . ?
C30 C31 1.527(9) . ?
C30 C32 1.540(8) . ?
C34 C35 1.378(9) . ?
C35 C36 1.360(11) . ?
C36 C37 1.315(11) . ?
C37 C38 1.376(9) . ?
C39 C40 1.344(9) . ?
C40 C41 1.383(9) . ?
C41 C42 1.341(9) . ?
C42 C43 1.376(8) . ?
