#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/59/4075926.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_4075926
loop_
_publ_author_name
'Yao, Yingming'
'Ma, Mengtao'
'Xu, Xiaoping'
'Zhang, Yong'
'Shen, Qi'
'Wong, Wing-Tak'
_publ_section_title
;
 Synthesis, Reactivity, and Characterization of Amine Bis(phenolate)
 Lanthanide Complexes and Their Application in the Polymerization
 ofε-Caprolactone
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4014
_journal_paper_doi               10.1021/om050296n
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C38 H62 Cl Er N2 O3, 0.75(C7 H8)'
_chemical_formula_sum            'C43.25 H68 Cl Er N2 O3'
_chemical_formula_weight         866.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.8470(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.036(3)
_cell_length_b                   14.6408(7)
_cell_length_c                   36.156(3)
_cell_measurement_reflns_used    32446
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     17636(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            89420
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7208
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         20113
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+69.9542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                17930
_reflns_number_total             20113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050296nsi20050418_091512.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        17636.2(19)
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               4075926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Er1 Er 0.540474(5) 0.609099(12) 0.428132(6) 0.02668(5) Uani 1 1 d .
Er2 Er 0.670675(5) 0.630913(11) 0.199303(5) 0.02441(5) Uani 1 1 d .
Cl1 Cl 0.47158(3) 0.55029(10) 0.41271(4) 0.0520(3) Uani 1 1 d .
Cl2 Cl 0.72392(3) 0.54232(8) 0.26249(4) 0.0439(3) Uani 1 1 d .
O1 O 0.54887(8) 0.7268(2) 0.46547(9) 0.0346(7) Uani 1 1 d .
O2 O 0.55186(8) 0.5228(2) 0.38832(9) 0.0347(7) Uani 1 1 d .
O3 O 0.51793(11) 0.7152(2) 0.37337(10) 0.0501(9) Uani 1 1 d .
O4 O 0.63199(9) 0.68294(18) 0.22216(9) 0.0309(6) Uani 1 1 d .
O5 O 0.68496(9) 0.59397(18) 0.15126(9) 0.0314(6) Uani 1 1 d .
O6 O 0.62819(9) 0.5046(2) 0.17605(10) 0.0359(7) Uani 1 1 d .
N1 N 0.61448(10) 0.6343(2) 0.45563(10) 0.0275(7) Uani 1 1 d .
N2 N 0.57900(11) 0.5119(2) 0.49176(11) 0.0337(8) Uani 1 1 d D
N3 N 0.63368(10) 0.7521(2) 0.14520(10) 0.0264(7) Uani 1 1 d .
N4 N 0.71472(11) 0.7725(2) 0.21758(11) 0.0391(9) Uani 1 1 d D
C1 C 0.57827(12) 0.7627(3) 0.50096(13) 0.0304(9) Uani 1 1 d .
C2 C 0.57059(12) 0.8028(3) 0.53189(13) 0.0320(9) Uani 1 1 d .
C3 C 0.60363(13) 0.8353(3) 0.56844(14) 0.0353(9) Uani 1 1 d .
H3 H 0.5989 0.8618 0.5896 0.042 Uiso 1 1 calc R
C4 C 0.64302(13) 0.8314(3) 0.57587(14) 0.0359(9) Uani 1 1 d .
C5 C 0.64927(13) 0.7939(3) 0.54443(14) 0.0350(9) Uani 1 1 d .
H5 H 0.6758 0.7909 0.5483 0.042 Uiso 1 1 calc R
C6 C 0.61758(12) 0.7603(3) 0.50708(13) 0.0327(9) Uani 1 1 d .
C7 C 0.58050(13) 0.4896(3) 0.38095(13) 0.0315(9) Uani 1 1 d .
C8 C 0.57481(14) 0.4094(3) 0.35656(14) 0.0369(10) Uani 1 1 d .
C9 C 0.60592(16) 0.3803(3) 0.35051(14) 0.0406(11) Uani 1 1 d .
H9 H 0.6019 0.3269 0.3340 0.049 Uiso 1 1 calc R
C10 C 0.64348(13) 0.4243(3) 0.36714(13) 0.0340(9) Uani 1 1 d .
C11 C 0.64834(13) 0.5027(3) 0.39098(13) 0.0325(9) Uani 1 1 d .
H11 H 0.6731 0.5346 0.4027 0.039 Uiso 1 1 calc R
C12 C 0.61744(12) 0.5355(3) 0.39802(13) 0.0290(8) Uani 1 1 d .
C13 C 0.62500(13) 0.7303(3) 0.47131(14) 0.0355(9) Uani 1 1 d .
H13A H 0.6098 0.7718 0.4471 0.043 Uiso 1 1 calc R
H13B H 0.6538 0.7395 0.4805 0.043 Uiso 1 1 calc R
C14 C 0.62237(13) 0.6276(3) 0.41870(13) 0.0307(9) Uani 1 1 d .
H14A H 0.6502 0.6486 0.4283 0.037 Uiso 1 1 calc R
H14B H 0.6042 0.6711 0.3968 0.037 Uiso 1 1 calc R
C15 C 0.63952(13) 0.5677(3) 0.48881(14) 0.0388(10) Uani 1 1 d D
C16A C 0.6207(2) 0.5395(5) 0.5160(2) 0.0349(14) Uani 0.65 1 d P
C16B C 0.6160(3) 0.4901(8) 0.4918(4) 0.042(3) Uani 0.35 1 d PD
C17A C 0.5600(2) 0.5129(6) 0.5200(3) 0.053(2) Uani 0.65 1 d PD
C17B C 0.5903(5) 0.5492(9) 0.5344(4) 0.046(3) Uani 0.35 1 d PD
C18A C 0.5742(3) 0.4173(5) 0.4743(3) 0.0452(19) Uani 0.65 1 d PD
C18B C 0.5589(5) 0.4240(9) 0.4858(7) 0.060(5) Uani 0.35 1 d PD
C19 C 0.52762(14) 0.8134(3) 0.52482(16) 0.0421(11) Uani 1 1 d .
C20 C 0.52689(17) 0.8632(5) 0.56196(19) 0.0642(16) Uani 1 1 d .
H20A H 0.5414 0.8269 0.5878 0.096 Uiso 1 1 calc R
H20B H 0.4990 0.8714 0.5558 0.096 Uiso 1 1 calc R
H20C H 0.5398 0.9231 0.5659 0.096 Uiso 1 1 calc R
C21 C 0.50754(17) 0.7203(4) 0.5204(2) 0.0595(15) Uani 1 1 d .
H21A H 0.5062 0.6878 0.4960 0.089 Uiso 1 1 calc R
H21B H 0.4803 0.7292 0.5162 0.089 Uiso 1 1 calc R
H21C H 0.5232 0.6843 0.5460 0.089 Uiso 1 1 calc R
C22 C 0.50225(16) 0.8691(4) 0.48488(18) 0.0554(14) Uani 1 1 d .
H22A H 0.5147 0.9290 0.4874 0.083 Uiso 1 1 calc R
H22B H 0.4752 0.8771 0.4813 0.083 Uiso 1 1 calc R
H22C H 0.5006 0.8368 0.4604 0.083 Uiso 1 1 calc R
C23 C 0.67782(14) 0.8721(3) 0.61605(15) 0.0436(11) Uani 1 1 d .
C24 C 0.7133(2) 0.8105(6) 0.6339(3) 0.139(5) Uani 1 1 d .
H24A H 0.7058 0.7511 0.6405 0.209 Uiso 1 1 calc R
H24B H 0.7348 0.8375 0.6598 0.209 Uiso 1 1 calc R
H24C H 0.7228 0.8023 0.6133 0.209 Uiso 1 1 calc R
C25 C 0.6657(2) 0.8968(5) 0.64978(19) 0.0711(18) Uani 1 1 d .
H25A H 0.6564 0.8417 0.6579 0.107 Uiso 1 1 calc R
H25B H 0.6440 0.9420 0.6383 0.107 Uiso 1 1 calc R
H25C H 0.6889 0.9222 0.6746 0.107 Uiso 1 1 calc R
C26 C 0.6895(2) 0.9630(5) 0.6043(2) 0.089(2) Uani 1 1 d .
H26A H 0.7118 0.9901 0.6294 0.133 Uiso 1 1 calc R
H26B H 0.6665 1.0046 0.5931 0.133 Uiso 1 1 calc R
H26C H 0.6977 0.9527 0.5828 0.133 Uiso 1 1 calc R
C27 C 0.53412(15) 0.3593(3) 0.33598(16) 0.0459(12) Uani 1 1 d .
C28 C 0.53453(17) 0.2778(4) 0.3092(2) 0.0639(17) Uani 1 1 d .
H28A H 0.5082 0.2482 0.2959 0.096 Uiso 1 1 calc R
H28B H 0.5550 0.2339 0.3274 0.096 Uiso 1 1 calc R
H28C H 0.5406 0.2996 0.2873 0.096 Uiso 1 1 calc R
C29 C 0.50079(16) 0.4234(4) 0.30696(17) 0.0568(14) Uani 1 1 d .
H29A H 0.4969 0.4707 0.3238 0.085 Uiso 1 1 calc R
H29B H 0.4758 0.3887 0.2912 0.085 Uiso 1 1 calc R
H29C H 0.5081 0.4520 0.2871 0.085 Uiso 1 1 calc R
C30 C 0.52490(17) 0.3217(4) 0.36987(19) 0.0603(15) Uani 1 1 d .
H30A H 0.5220 0.3725 0.3859 0.091 Uiso 1 1 calc R
H30B H 0.5469 0.2819 0.3890 0.091 Uiso 1 1 calc R
H30C H 0.4999 0.2866 0.3564 0.091 Uiso 1 1 calc R
C31 C 0.67539(15) 0.3889(3) 0.35651(16) 0.0433(11) Uani 1 1 d .
C32 C 0.68411(19) 0.2877(4) 0.3677(2) 0.0637(16) Uani 1 1 d .
H32A H 0.7040 0.2662 0.3599 0.096 Uiso 1 1 calc R
H32B H 0.6593 0.2525 0.3524 0.096 Uiso 1 1 calc R
H32C H 0.6946 0.2797 0.3982 0.096 Uiso 1 1 calc R
C33 C 0.71459(17) 0.4415(4) 0.3797(2) 0.0686(18) Uani 1 1 d .
H33A H 0.7256 0.4336 0.4102 0.103 Uiso 1 1 calc R
H33B H 0.7096 0.5065 0.3726 0.103 Uiso 1 1 calc R
H33C H 0.7338 0.4183 0.3713 0.103 Uiso 1 1 calc R
C34 C 0.6598(2) 0.4009(5) 0.30903(19) 0.0726(19) Uani 1 1 d .
H34A H 0.6550 0.4658 0.3018 0.109 Uiso 1 1 calc R
H34B H 0.6346 0.3669 0.2933 0.109 Uiso 1 1 calc R
H34C H 0.6797 0.3775 0.3016 0.109 Uiso 1 1 calc R
C35 C 0.51666(17) 0.8130(3) 0.37541(17) 0.0518(13) Uani 1 1 d .
H35A H 0.5391 0.8359 0.4022 0.062 Uiso 1 1 calc R
H35B H 0.4910 0.8335 0.3734 0.062 Uiso 1 1 calc R
C36 C 0.5205(2) 0.8460(5) 0.3390(2) 0.080(2) Uani 1 1 d .
H36A H 0.5072 0.9061 0.3292 0.096 Uiso 1 1 calc R
H36B H 0.5490 0.8516 0.3463 0.096 Uiso 1 1 calc R
C37 C 0.5003(2) 0.7762(5) 0.3068(2) 0.077(2) Uani 1 1 d .
H37A H 0.5148 0.7662 0.2906 0.093 Uiso 1 1 calc R
H37B H 0.4725 0.7952 0.2870 0.093 Uiso 1 1 calc R
C38 C 0.5002(2) 0.6911(4) 0.32919(17) 0.082(2) Uani 1 1 d .
H38A H 0.4725 0.6684 0.3186 0.098 Uiso 1 1 calc R
H38B H 0.5162 0.6429 0.3250 0.098 Uiso 1 1 calc R
C39 C 0.61728(12) 0.7654(3) 0.22291(13) 0.0285(8) Uani 1 1 d .
C40 C 0.61808(12) 0.8010(3) 0.26001(13) 0.0306(9) Uani 1 1 d .
C41 C 0.60613(13) 0.8916(3) 0.25855(14) 0.0342(9) Uani 1 1 d .
H41 H 0.6080 0.9173 0.2836 0.041 Uiso 1 1 calc R
C42 C 0.59158(13) 0.9472(3) 0.22269(14) 0.0359(10) Uani 1 1 d .
C43 C 0.58876(12) 0.9085(3) 0.18640(14) 0.0328(9) Uani 1 1 d .
H43 H 0.5783 0.9438 0.1613 0.039 Uiso 1 1 calc R
C44 C 0.60103(12) 0.8185(3) 0.18596(13) 0.0296(8) Uani 1 1 d .
C45 C 0.68367(12) 0.6267(3) 0.11616(12) 0.0280(8) Uani 1 1 d .
C46 C 0.71181(12) 0.6011(3) 0.10290(13) 0.0305(8) Uani 1 1 d .
C47 C 0.70841(13) 0.6422(3) 0.06661(14) 0.0355(9) Uani 1 1 d .
H47 H 0.7274 0.6259 0.0579 0.043 Uiso 1 1 calc R
C48 C 0.67892(13) 0.7058(3) 0.04219(13) 0.0337(9) Uani 1 1 d .
C49 C 0.65171(13) 0.7284(3) 0.05587(13) 0.0335(9) Uani 1 1 d .
H49 H 0.6314 0.7721 0.0403 0.040 Uiso 1 1 calc R
C50 C 0.65312(12) 0.6891(3) 0.09165(12) 0.0289(8) Uani 1 1 d .
C51 C 0.59564(12) 0.7761(3) 0.14580(13) 0.0311(9) Uani 1 1 d .
H51A H 0.5794 0.7199 0.1404 0.037 Uiso 1 1 calc R
H51B H 0.5801 0.8189 0.1223 0.037 Uiso 1 1 calc R
C52 C 0.62058(12) 0.7094(3) 0.10283(12) 0.0309(9) Uani 1 1 d .
H52A H 0.6008 0.7505 0.0810 0.037 Uiso 1 1 calc R
H52B H 0.6066 0.6515 0.1015 0.037 Uiso 1 1 calc R
C53 C 0.65826(13) 0.8354(3) 0.15101(13) 0.0333(9) Uani 1 1 d D
C54A C 0.7041(2) 0.8167(5) 0.1766(2) 0.0375(15) Uani 0.65 1 d PD
C54B C 0.6873(4) 0.8525(7) 0.1969(3) 0.032(3) Uani 0.35 1 d PD
C55A C 0.7129(3) 0.8321(6) 0.2492(3) 0.0426(18) Uani 0.65 1 d PD
C55B C 0.7287(5) 0.7943(11) 0.2630(4) 0.050(4) Uani 0.35 1 d PD
C56A C 0.7580(2) 0.7446(6) 0.2343(3) 0.0454(19) Uani 0.65 1 d PD
C56B C 0.7474(6) 0.7629(13) 0.2082(7) 0.062(5) Uani 0.35 1 d PD
C57 C 0.63101(14) 0.7418(3) 0.29926(14) 0.0374(10) Uani 1 1 d .
C58 C 0.62777(18) 0.7927(4) 0.33469(17) 0.0546(14) Uani 1 1 d .
H58A H 0.6459 0.8455 0.3437 0.082 Uiso 1 1 calc R
H58B H 0.6353 0.7515 0.3587 0.082 Uiso 1 1 calc R
H58C H 0.6001 0.8137 0.3242 0.082 Uiso 1 1 calc R
C59 C 0.67475(15) 0.7101(4) 0.31805(15) 0.0481(12) Uani 1 1 d .
H59A H 0.6778 0.6728 0.2973 0.072 Uiso 1 1 calc R
H59B H 0.6820 0.6738 0.3435 0.072 Uiso 1 1 calc R
H59C H 0.6924 0.7635 0.3254 0.072 Uiso 1 1 calc R
C60 C 0.60308(17) 0.6580(3) 0.28726(17) 0.0501(12) Uani 1 1 d .
H60A H 0.5756 0.6782 0.2783 0.075 Uiso 1 1 calc R
H60B H 0.6121 0.6175 0.3118 0.075 Uiso 1 1 calc R
H60C H 0.6038 0.6250 0.2641 0.075 Uiso 1 1 calc R
C61 C 0.58039(16) 1.0474(3) 0.22505(17) 0.0489(12) Uani 1 1 d .
C62 C 0.6169(2) 1.0991(4) 0.2566(3) 0.094(3) Uani 1 1 d .
H62A H 0.6371 1.0999 0.2471 0.140 Uiso 1 1 calc R
H62B H 0.6280 1.0692 0.2842 0.140 Uiso 1 1 calc R
H62C H 0.6093 1.1620 0.2589 0.140 Uiso 1 1 calc R
C63 C 0.5483(2) 1.0506(4) 0.2400(2) 0.080(2) Uani 1 1 d .
H63A H 0.5591 1.0217 0.2678 0.120 Uiso 1 1 calc R
H63B H 0.5242 1.0178 0.2197 0.120 Uiso 1 1 calc R
H63C H 0.5414 1.1143 0.2418 0.120 Uiso 1 1 calc R
C64 C 0.5617(2) 1.0941(4) 0.1825(2) 0.078(2) Uani 1 1 d .
H64A H 0.5555 1.1577 0.1856 0.116 Uiso 1 1 calc R
H64B H 0.5370 1.0622 0.1630 0.116 Uiso 1 1 calc R
H64C H 0.5806 1.0927 0.1713 0.116 Uiso 1 1 calc R
C65 C 0.74413(13) 0.5278(3) 0.12660(15) 0.0376(10) Uani 1 1 d .
C66 C 0.77104(14) 0.5537(4) 0.17310(16) 0.0487(12) Uani 1 1 d .
H66A H 0.7547 0.5585 0.1872 0.073 Uiso 1 1 calc R
H66B H 0.7840 0.6125 0.1747 0.073 Uiso 1 1 calc R
H66C H 0.7916 0.5066 0.1870 0.073 Uiso 1 1 calc R
C67 C 0.77190(18) 0.5142(4) 0.10728(19) 0.0607(16) Uani 1 1 d .
H67A H 0.7844 0.5726 0.1070 0.091 Uiso 1 1 calc R
H67B H 0.7562 0.4915 0.0783 0.091 Uiso 1 1 calc R
H67C H 0.7929 0.4698 0.1242 0.091 Uiso 1 1 calc R
C68 C 0.72342(16) 0.4366(3) 0.12436(18) 0.0522(13) Uani 1 1 d .
H68A H 0.7437 0.3908 0.1412 0.078 Uiso 1 1 calc R
H68B H 0.7086 0.4163 0.0949 0.078 Uiso 1 1 calc R
H68C H 0.7047 0.4445 0.1355 0.078 Uiso 1 1 calc R
C69 C 0.67745(16) 0.7513(3) 0.00331(15) 0.0447(11) Uani 1 1 d .
C70 C 0.6981(2) 0.8419(5) 0.0161(2) 0.085(2) Uani 1 1 d .
H70A H 0.7001 0.8686 -0.0077 0.127 Uiso 1 1 calc R
H70B H 0.7251 0.8336 0.0401 0.127 Uiso 1 1 calc R
H70C H 0.6827 0.8828 0.0243 0.127 Uiso 1 1 calc R
C71 C 0.6356(2) 0.7634(6) -0.03213(19) 0.091(3) Uani 1 1 d .
H71A H 0.6207 0.8039 -0.0230 0.137 Uiso 1 1 calc R
H71B H 0.6222 0.7039 -0.0401 0.137 Uiso 1 1 calc R
H71C H 0.6365 0.7904 -0.0565 0.137 Uiso 1 1 calc R
C72 C 0.6988(4) 0.6916(7) -0.0146(3) 0.144(5) Uani 1 1 d .
H72A H 0.6857 0.6318 -0.0225 0.216 Uiso 1 1 calc R
H72B H 0.7270 0.6836 0.0068 0.216 Uiso 1 1 calc R
H72C H 0.6974 0.7213 -0.0396 0.216 Uiso 1 1 calc R
C73 C 0.6302(2) 0.4317(4) 0.1503(2) 0.075(2) Uani 1 1 d .
H73A H 0.6194 0.4526 0.1208 0.091 Uiso 1 1 calc R
H73B H 0.6584 0.4124 0.1610 0.091 Uiso 1 1 calc R
C74 C 0.6067(3) 0.3568(5) 0.1522(4) 0.129(4) Uani 1 1 d D
H74A H 0.6217 0.2988 0.1569 0.155 Uiso 1 1 calc R
H74B H 0.5812 0.3520 0.1254 0.155 Uiso 1 1 calc R
C75 C 0.5988(3) 0.3744(4) 0.1873(3) 0.096(3) Uani 1 1 d D
H75A H 0.6178 0.3403 0.2127 0.116 Uiso 1 1 calc R
H75B H 0.5711 0.3562 0.1798 0.116 Uiso 1 1 calc R
C76 C 0.60430(17) 0.4750(3) 0.19474(18) 0.0510(13) Uani 1 1 d .
H76A H 0.5780 0.5065 0.1814 0.061 Uiso 1 1 calc R
H76B H 0.6182 0.4884 0.2254 0.061 Uiso 1 1 calc R
C77 C 0.9079(3) 0.4931(7) 0.5563(3) 0.107(3) Uiso 1 1 d D
C78 C 0.9321(3) 0.4526(6) 0.5948(3) 0.094(2) Uiso 1 1 d D
H78 H 0.9571 0.4275 0.6002 0.112 Uiso 1 1 calc R
C79 C 0.9215(4) 0.4477(8) 0.6247(4) 0.139(4) Uiso 1 1 d D
H79 H 0.9396 0.4181 0.6503 0.167 Uiso 1 1 calc R
C80 C 0.8873(3) 0.4808(8) 0.6221(4) 0.137(4) Uiso 1 1 d D
H80 H 0.8801 0.4745 0.6436 0.164 Uiso 1 1 calc R
C81 C 0.8634(3) 0.5266(6) 0.5828(3) 0.106(3) Uiso 1 1 d D
H81 H 0.8397 0.5556 0.5794 0.127 Uiso 1 1 calc R
C82 C 0.8707(2) 0.5327(5) 0.5509(3) 0.086(2) Uiso 1 1 d D
H82 H 0.8524 0.5619 0.5253 0.104 Uiso 1 1 calc R
C83 C 0.9159(4) 0.4942(9) 0.5186(4) 0.167(5) Uiso 1 1 d D
H83A H 0.9439 0.5114 0.5283 0.250 Uiso 1 1 calc R
H83B H 0.8980 0.5386 0.4977 0.250 Uiso 1 1 calc R
H83C H 0.9108 0.4333 0.5058 0.250 Uiso 1 1 calc R
C84 C 0.7537(3) 0.6590(8) 0.4980(4) 0.130(3) Uiso 1 1 d D
C85 C 0.7606(3) 0.7054(7) 0.5334(3) 0.112(3) Uiso 1 1 d D
H85 H 0.7688 0.6674 0.5575 0.135 Uiso 1 1 calc R
C86 C 0.7581(3) 0.7956(9) 0.5414(4) 0.143(4) Uiso 1 1 d .
H86 H 0.7630 0.8224 0.5674 0.172 Uiso 1 1 calc R
C87 C 0.7546(7) 0.5578(12) 0.4896(7) 0.147(8) Uiso 0.50 1 d PD
H87A H 0.7727 0.5266 0.5160 0.220 Uiso 0.50 1 calc PR
H87B H 0.7643 0.5490 0.4691 0.220 Uiso 0.50 1 calc PR
H87C H 0.7275 0.5324 0.4782 0.220 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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'
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
O2 Er1 O1 154.82(11) . .
O2 Er1 O3 86.13(12) . .
O1 Er1 O3 83.09(12) . .
O2 Er1 N2 93.71(12) . .
O1 Er1 N2 92.04(12) . .
O3 Er1 N2 167.50(12) . .
O2 Er1 N1 78.42(11) . .
O1 Er1 N1 80.38(11) . .
O3 Er1 N1 96.92(12) . .
N2 Er1 N1 70.86(11) . .
O2 Er1 Cl1 100.12(8) . .
O1 Er1 Cl1 103.71(8) . .
O3 Er1 Cl1 96.96(10) . .
N2 Er1 Cl1 95.37(9) . .
N1 Er1 Cl1 165.91(8) . .
O5 Er2 O4 153.99(11) . .
O5 Er2 O6 84.79(11) . .
O4 Er2 O6 86.32(11) . .
O5 Er2 N3 79.11(10) . .
O4 Er2 N3 79.54(10) . .
O6 Er2 N3 104.45(11) . .
O5 Er2 N4 91.36(12) . .
O4 Er2 N4 95.66(12) . .
O6 Er2 N4 174.72(11) . .
N3 Er2 N4 71.20(11) . .
O5 Er2 Cl2 101.34(8) . .
O4 Er2 Cl2 103.33(8) . .
O6 Er2 Cl2 91.84(8) . .
N3 Er2 Cl2 163.65(8) . .
N4 Er2 Cl2 92.46(9) . .
C1 O1 Er1 137.0(3) . .
C7 O2 Er1 144.2(3) . .
C35 O3 C38 106.9(4) . .
C35 O3 Er1 129.0(3) . .
C38 O3 Er1 124.0(3) . .
C39 O4 Er2 134.5(2) . .
C45 O5 Er2 141.2(2) . .
C76 O6 C73 108.8(4) . .
C76 O6 Er2 123.8(3) . .
C73 O6 Er2 125.2(3) . .
C15 N1 C13 111.2(3) . .
C15 N1 C14 110.5(3) . .
C13 N1 C14 105.4(3) . .
C15 N1 Er1 112.4(2) . .
C13 N1 Er1 109.3(2) . .
C14 N1 Er1 107.6(2) . .
C16B N2 C16A 43.9(6) . .
C16B N2 C18B 104.3(9) . .
C16A N2 C18B 132.6(8) . .
C16B N2 C17B 106.6(9) . .
C16A N2 C17B 65.7(7) . .
C18B N2 C17B 110.1(11) . .
C16B N2 C18A 73.6(7) . .
C16A N2 C18A 112.9(5) . .
C18B N2 C18A 34.1(7) . .
C17B N2 C18A 133.7(7) . .
C16B N2 C17A 142.0(7) . .
C16A N2 C17A 109.3(5) . .
C18B N2 C17A 73.8(10) . .
C17B N2 C17A 44.7(7) . .
C18A N2 C17A 107.0(6) . .
C16B N2 Er1 105.4(5) . .
C16A N2 Er1 112.5(3) . .
C18B N2 Er1 109.6(8) . .
C17B N2 Er1 119.6(6) . .
C18A N2 Er1 104.0(4) . .
C17A N2 Er1 111.0(3) . .
C53 N3 C51 110.5(3) . .
C53 N3 C52 111.2(3) . .
C51 N3 C52 105.4(3) . .
C53 N3 Er2 113.0(2) . .
C51 N3 Er2 109.7(2) . .
C52 N3 Er2 106.7(2) . .
C56B N4 C55A 127.5(9) . .
C56B N4 C54A 70.0(10) . .
C55A N4 C54A 115.2(5) . .
C56B N4 C55B 112.8(11) . .
C55A N4 C55B 30.9(6) . .
C54A N4 C55B 141.6(7) . .
C56B N4 C54B 115.4(10) . .
C55A N4 C54B 69.0(6) . .
C54A N4 C54B 51.3(5) . .
C55B N4 C54B 99.9(8) . .
C56B N4 C56A 34.1(8) . .
C55A N4 C56A 107.5(6) . .
C54A N4 C56A 103.7(5) . .
C55B N4 C56A 83.0(8) . .
C54B N4 C56A 140.3(6) . .
C56B N4 Er2 113.2(7) . .
C55A N4 Er2 114.6(4) . .
C54A N4 Er2 105.6(3) . .
C55B N4 Er2 107.4(7) . .
C54B N4 Er2 107.1(5) . .
C56A N4 Er2 109.7(4) . .
O1 C1 C6 118.4(4) . .
O1 C1 C2 121.8(4) . .
C6 C1 C2 119.8(4) . .
C3 C2 C1 117.1(4) . .
C3 C2 C19 121.5(4) . .
C1 C2 C19 121.3(4) . .
C4 C3 C2 124.2(4) . .
C4 C3 H3 117.9 . .
C2 C3 H3 117.9 . .
C5 C4 C3 117.0(4) . .
C5 C4 C23 121.3(4) . .
C3 C4 C23 121.5(4) . .
C4 C5 C6 121.6(4) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 120.1(4) . .
C5 C6 C13 119.9(4) . .
C1 C6 C13 119.7(4) . .
O2 C7 C12 118.6(4) . .
O2 C7 C8 122.1(4) . .
C12 C7 C8 119.3(4) . .
C9 C8 C7 118.1(4) . .
C9 C8 C27 121.2(4) . .
C7 C8 C27 120.7(4) . .
C8 C9 C10 124.4(4) . .
C8 C9 H9 117.8 . .
C10 C9 H9 117.8 . .
C11 C10 C9 116.4(4) . .
C11 C10 C31 123.4(4) . .
C9 C10 C31 120.1(4) . .
C10 C11 C12 121.5(4) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C7 120.3(4) . .
C11 C12 C14 118.8(4) . .
C7 C12 C14 120.3(4) . .
N1 C13 C6 118.0(3) . .
N1 C13 H13A 107.8 . .
C6 C13 H13A 107.8 . .
N1 C13 H13B 107.8 . .
C6 C13 H13B 107.8 . .
H13A C13 H13B 107.1 . .
N1 C14 C12 117.9(3) . .
N1 C14 H14A 107.8 . .
C12 C14 H14A 107.8 . .
N1 C14 H14B 107.8 . .
C12 C14 H14B 107.8 . .
H14A C14 H14B 107.2 . .
C16B C15 N1 112.9(6) . .
C16B C15 C16A 42.1(6) . .
N1 C15 C16A 112.4(4) . .
N2 C16A C15 113.7(5) . .
N2 C16B C15 117.0(8) . .
C22 C19 C21 108.6(4) . .
C22 C19 C2 110.3(4) . .
C21 C19 C2 111.3(4) . .
C22 C19 C20 107.6(4) . .
C21 C19 C20 107.2(5) . .
C2 C19 C20 111.6(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C26 108.9(7) . .
C24 C23 C4 111.2(4) . .
C26 C23 C4 108.0(4) . .
C24 C23 C25 110.8(6) . .
C26 C23 C25 104.8(5) . .
C4 C23 C25 112.9(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C30 109.7(5) . .
C29 C27 C28 107.6(4) . .
C30 C27 C28 107.4(5) . .
C29 C27 C8 110.4(4) . .
C30 C27 C8 110.4(4) . .
C28 C27 C8 111.1(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C31 C32 108.3(5) . .
C33 C31 C10 112.0(4) . .
C32 C31 C10 111.0(4) . .
C33 C31 C34 107.9(5) . .
C32 C31 C34 109.0(5) . .
C10 C31 C34 108.5(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O3 C35 C36 105.1(5) . .
O3 C35 H35A 110.7 . .
C36 C35 H35A 110.7 . .
O3 C35 H35B 110.7 . .
C36 C35 H35B 110.7 . .
H35A C35 H35B 108.8 . .
C37 C36 C35 104.0(5) . .
C37 C36 H36A 110.9 . .
C35 C36 H36A 110.9 . .
C37 C36 H36B 110.9 . .
C35 C36 H36B 110.9 . .
H36A C36 H36B 109.0 . .
C36 C37 C38 107.0(5) . .
C36 C37 H37A 110.3 . .
C38 C37 H37A 110.3 . .
C36 C37 H37B 110.3 . .
C38 C37 H37B 110.3 . .
H37A C37 H37B 108.6 . .
O3 C38 C37 105.9(5) . .
O3 C38 H38A 110.6 . .
C37 C38 H38A 110.6 . .
O3 C38 H38B 110.6 . .
C37 C38 H38B 110.6 . .
H38A C38 H38B 108.7 . .
O4 C39 C44 118.5(4) . .
O4 C39 C40 122.0(4) . .
C44 C39 C40 119.5(4) . .
C41 C40 C39 117.0(4) . .
C41 C40 C57 121.8(4) . .
C39 C40 C57 121.2(4) . .
C40 C41 C42 124.3(4) . .
C40 C41 H41 117.8 . .
C42 C41 H41 117.8 . .
C43 C42 C41 117.1(4) . .
C43 C42 C61 123.0(4) . .
C41 C42 C61 119.9(4) . .
C42 C43 C44 121.4(4) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C43 C44 C39 120.4(4) . .
C43 C44 C51 120.6(4) . .
C39 C44 C51 118.9(3) . .
O5 C45 C50 118.2(4) . .
O5 C45 C46 122.6(4) . .
C50 C45 C46 119.2(4) . .
C47 C46 C45 117.5(4) . .
C47 C46 C65 120.7(4) . .
C45 C46 C65 121.7(4) . .
C46 C47 C48 124.5(4) . .
C46 C47 H47 117.8 . .
C48 C47 H47 117.8 . .
C49 C48 C47 116.3(4) . .
C49 C48 C69 121.4(4) . .
C47 C48 C69 122.2(4) . .
C48 C49 C50 122.2(4) . .
C48 C49 H49 118.9 . .
C50 C49 H49 118.9 . .
C49 C50 C45 120.2(4) . .
C49 C50 C52 120.0(4) . .
C45 C50 C52 119.7(4) . .
N3 C51 C44 115.4(3) . .
N3 C51 H51A 108.4 . .
C44 C51 H51A 108.4 . .
N3 C51 H51B 108.4 . .
C44 C51 H51B 108.4 . .
H51A C51 H51B 107.5 . .
N3 C52 C50 116.4(3) . .
N3 C52 H52A 108.2 . .
C50 C52 H52A 108.2 . .
N3 C52 H52B 108.2 . .
C50 C52 H52B 108.2 . .
H52A C52 H52B 107.3 . .
N3 C53 C54B 111.7(5) . .
N3 C53 C54A 112.9(4) . .
C54B C53 C54A 50.0(5) . .
N4 C54A C53 111.0(5) . .
N4 C54B C53 112.4(7) . .
C40 C57 C59 112.2(4) . .
C40 C57 C58 112.3(4) . .
C59 C57 C58 106.5(4) . .
C40 C57 C60 108.7(4) . .
C59 C57 C60 109.7(4) . .
C58 C57 C60 107.4(4) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 C60 H60A 109.5 . .
C57 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C57 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C64 110.6(6) . .
C62 C61 C42 110.0(4) . .
C64 C61 C42 112.4(4) . .
C62 C61 C63 108.3(6) . .
C64 C61 C63 106.1(5) . .
C42 C61 C63 109.3(5) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C68 C65 C67 108.2(4) . .
C68 C65 C66 109.1(4) . .
C67 C65 C66 106.8(4) . .
C68 C65 C46 109.0(4) . .
C67 C65 C46 112.1(4) . .
C66 C65 C46 111.6(4) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C65 C68 H68A 109.5 . .
C65 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C65 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C71 C69 C70 110.0(5) . .
C71 C69 C48 113.0(4) . .
C70 C69 C48 108.7(4) . .
C71 C69 C72 105.5(6) . .
C70 C69 C72 109.2(7) . .
C48 C69 C72 110.4(4) . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 O6 107.8(5) . .
C74 C73 H73A 110.1 . .
O6 C73 H73A 110.1 . .
C74 C73 H73B 110.1 . .
O6 C73 H73B 110.1 . .
H73A C73 H73B 108.5 . .
C73 C74 C75 107.5(6) . .
C73 C74 H74A 110.2 . .
C75 C74 H74A 110.2 . .
C73 C74 H74B 110.2 . .
C75 C74 H74B 110.2 . .
H74A C74 H74B 108.5 . .
C74 C75 C76 105.2(5) . .
C74 C75 H75A 110.7 . .
C76 C75 H75A 110.7 . .
C74 C75 H75B 110.7 . .
C76 C75 H75B 110.7 . .
H75A C75 H75B 108.8 . .
O6 C76 C75 106.1(5) . .
O6 C76 H76A 110.5 . .
C75 C76 H76A 110.5 . .
O6 C76 H76B 110.5 . .
C75 C76 H76B 110.5 . .
H76A C76 H76B 108.7 . .
C78 C77 C82 115.9(8) . .
C78 C77 C83 125.6(9) . .
C82 C77 C83 118.4(9) . .
C79 C78 C77 122.0(10) . .
C79 C78 H78 119.0 . .
C77 C78 H78 119.0 . .
C78 C79 C80 125.9(12) . .
C78 C79 H79 117.1 . .
C80 C79 H79 117.1 . .
C79 C80 C81 111.7(11) . .
C79 C80 H80 124.1 . .
C81 C80 H80 124.1 . .
C82 C81 C80 126.8(10) . .
C82 C81 H81 116.6 . .
C80 C81 H81 116.6 . .
C81 C82 C77 117.5(9) . .
C81 C82 H82 121.2 . .
C77 C82 H82 121.2 . .
C77 C83 H83A 109.5 . .
C77 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C77 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C85 C84 C86 122.0(11) . 7_666
C85 C84 C87 131.7(14) . .
C86 C84 C87 106.3(13) 7_666 .
C84 C85 C86 133.1(11) . .
C84 C85 H85 113.5 . .
C86 C85 H85 113.5 . .
C85 C86 C84 104.9(11) . 7_666
C85 C86 H86 127.5 . .
C84 C86 H86 127.5 7_666 .
C84 C87 H87A 109.5 . .
C84 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C84 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.112(3) .
Er1 O1 2.116(3) .
Er1 O3 2.331(3) .
Er1 N2 2.492(3) .
Er1 N1 2.520(3) .
Er1 Cl1 2.5513(12) .
Er2 O5 2.125(3) .
Er2 O4 2.145(3) .
Er2 O6 2.330(3) .
Er2 N3 2.510(3) .
Er2 N4 2.544(3) .
Er2 Cl2 2.5571(11) .
O1 C1 1.337(5) .
O2 C7 1.332(5) .
O3 C35 1.436(6) .
O3 C38 1.446(6) .
O4 C39 1.336(5) .
O5 C45 1.335(5) .
O6 C76 1.436(6) .
O6 C73 1.442(6) .
N1 C15 1.482(5) .
N1 C13 1.496(5) .
N1 C14 1.506(5) .
N2 C16B 1.442(12) .
N2 C16A 1.451(7) .
N2 C18B 1.459(13) .
N2 C17B 1.491(12) .
N2 C18A 1.495(8) .
N2 C17A 1.510(8) .
N3 C53 1.489(5) .
N3 C51 1.499(5) .
N3 C52 1.500(5) .
N4 C56B 1.444(14) .
N4 C55A 1.465(8) .
N4 C54A 1.483(7) .
N4 C55B 1.495(14) .
N4 C54B 1.505(11) .
N4 C56A 1.512(8) .
C1 C6 1.402(6) .
C1 C2 1.413(6) .
C2 C3 1.396(6) .
C2 C19 1.535(6) .
C3 C4 1.390(6) .
C3 H3 0.9500 .
C4 C5 1.382(6) .
C4 C23 1.537(6) .
C5 C6 1.395(6) .
C5 H5 0.9500 .
C6 C13 1.516(6) .
C7 C12 1.404(6) .
C7 C8 1.421(6) .
C8 C9 1.371(7) .
C8 C27 1.542(6) .
C9 C10 1.410(7) .
C9 H9 0.9500 .
C10 C11 1.393(6) .
C10 C31 1.530(6) .
C11 C12 1.402(6) .
C11 H11 0.9500 .
C12 C14 1.509(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16B 1.481(12) .
C15 C16A 1.525(8) .
C19 C22 1.529(7) .
C19 C21 1.533(7) .
C19 C20 1.540(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.488(8) .
C23 C26 1.527(8) .
C23 C25 1.541(8) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.518(7) .
C27 C30 1.530(8) .
C27 C28 1.540(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.521(8) .
C31 C32 1.529(7) .
C31 C34 1.532(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.474(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.458(10) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.486(9) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C44 1.405(5) .
C39 C40 1.425(6) .
C40 C41 1.396(6) .
C40 C57 1.528(6) .
C41 C42 1.399(6) .
C41 H41 0.9500 .
C42 C43 1.385(6) .
C42 C61 1.541(6) .
C43 C44 1.402(6) .
C43 H43 0.9500 .
C44 C51 1.499(6) .
C45 C50 1.406(6) .
C45 C46 1.418(6) .
C46 C47 1.392(6) .
C46 C65 1.543(6) .
C47 C48 1.397(6) .
C47 H47 0.9500 .
C48 C49 1.386(6) .
C48 C69 1.531(6) .
C49 C50 1.393(6) .
C49 H49 0.9500 .
C50 C52 1.505(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54B 1.507(11) .
C53 C54A 1.554(8) .
C57 C59 1.534(6) .
C57 C58 1.538(6) .
C57 C60 1.542(7) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.508(8) .
C61 C64 1.512(8) .
C61 C63 1.554(8) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C68 1.531(7) .
C65 C67 1.535(6) .
C65 C66 1.536(7) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C71 1.497(8) .
C69 C70 1.498(8) .
C69 C72 1.533(9) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.436(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.460(10) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.493(8) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.380(10) .
C77 C82 1.454(11) .
C77 C83 1.531(11) .
C78 C79 1.324(11) .
C78 H78 0.9500 .
C79 C80 1.345(12) .
C79 H79 0.9500 .
C80 C81 1.431(11) .
C80 H80 0.9500 .
C81 C82 1.312(10) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 C85 1.359(11) .
C84 C86 1.434(14) 7_666
C84 C87 1.516(16) .
C85 C86 1.365(13) .
C85 H85 0.9500 .
C86 C84 1.434(14) 7_666
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
