#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501166.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_4501166
loop_
_publ_author_name
'Yan, Xuhuan'
'Li, Yafei'
'Wang, Qiong'
'Huang, Xiaoguang'
'Zhang, Ye'
'Gao, Cunji'
'Liu, Weisheng'
'Tang, Yu'
'Zhang, Hongrui'
'Shao, Yongliang'
_publ_section_title
;
 Two- to One-Dimensional: Radii-Dependent Self-Assembly Crystal Structures
 and Luminescent Properties of Lanthanide Coordination Polymers with an
 Amide Type Semirigid Bridging Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4205
_journal_paper_doi               10.1021/cg200816f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C54 H45.5 Er N6 O15'
_chemical_formula_weight         1185.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.813(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.409(3)
_cell_length_b                   20.477(6)
_cell_length_c                   20.847(6)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.22
_cell_volume                     5220(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24223
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.6688
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2398
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9315
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+35.8315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                5623
_reflns_number_total             9315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200816f_si_002.cif
_cod_data_source_block           p21n_(Compound_8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C54 H45.50 Er N6 O15'
_cod_database_code               4501166
loop_
_symmetry_equiv_pos_as_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_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 0.76087(3) 0.69503(2) 0.380274(17) 0.04505(13) Uani 1 1 d .
C1 C 0.5084(7) 0.4790(5) 0.7612(5) 0.065(3) Uani 1 1 d .
H1 H 0.5670 0.4518 0.7574 0.078 Uiso 1 1 calc R
C2 C 0.4956(9) 0.5023(5) 0.8211(5) 0.076(3) Uani 1 1 d .
H2 H 0.5454 0.4898 0.8575 0.091 Uiso 1 1 calc R
C3 C 0.4117(9) 0.5433(5) 0.8288(5) 0.074(3) Uani 1 1 d .
H3 H 0.4040 0.5587 0.8697 0.088 Uiso 1 1 calc R
C4 C 0.3396(9) 0.5609(5) 0.7747(5) 0.075(3) Uani 1 1 d .
H4 H 0.2826 0.5891 0.7790 0.089 Uiso 1 1 calc R
C5 C 0.3492(7) 0.5380(5) 0.7141(5) 0.065(3) Uani 1 1 d .
H5 H 0.2988 0.5506 0.6779 0.078 Uiso 1 1 calc R
C6 C 0.4345(7) 0.4959(4) 0.7067(4) 0.052(2) Uani 1 1 d .
C7 C 0.4490(7) 0.4753(4) 0.6390(4) 0.058(2) Uani 1 1 d .
H7A H 0.3785 0.4619 0.6152 0.069 Uiso 1 1 calc R
H7B H 0.4725 0.5130 0.6168 0.069 Uiso 1 1 calc R
C8 C 0.5035(6) 0.3619(4) 0.6182(3) 0.0409(19) Uani 1 1 d .
C9 C 0.5931(6) 0.3143(4) 0.6164(3) 0.045(2) Uani 1 1 d .
C10 C 0.5666(7) 0.2579(4) 0.5792(4) 0.050(2) Uani 1 1 d .
H10 H 0.4955 0.2525 0.5571 0.060 Uiso 1 1 calc R
C11 C 0.6426(8) 0.2101(4) 0.5744(4) 0.062(3) Uani 1 1 d .
H11 H 0.6231 0.1732 0.5490 0.075 Uiso 1 1 calc R
C12 C 0.7449(8) 0.2171(5) 0.6065(4) 0.063(3) Uani 1 1 d .
H12 H 0.7958 0.1844 0.6033 0.075 Uiso 1 1 calc R
C13 C 0.7770(7) 0.2712(5) 0.6442(5) 0.062(3) Uani 1 1 d .
H13 H 0.8481 0.2742 0.6670 0.075 Uiso 1 1 calc R
C14 C 0.7028(7) 0.3211(5) 0.6482(4) 0.055(2) Uani 1 1 d .
C15 C 0.8327(7) 0.3804(5) 0.7254(5) 0.069(3) Uani 1 1 d .
H15A H 0.8907 0.3705 0.7011 0.082 Uiso 1 1 calc R
H15B H 0.8352 0.3485 0.7600 0.082 Uiso 1 1 calc R
C16 C 0.8484(7) 0.4482(5) 0.7540(4) 0.057(2) Uani 1 1 d .
C17 C 0.7977(8) 0.4688(6) 0.8041(5) 0.078(3) Uani 1 1 d .
H17 H 0.7507 0.4408 0.8210 0.093 Uiso 1 1 calc R
C18 C 0.8166(9) 0.5318(6) 0.8296(5) 0.081(3) Uani 1 1 d .
H18 H 0.7807 0.5464 0.8626 0.097 Uiso 1 1 calc R
C19 C 0.8881(8) 0.5715(5) 0.8056(5) 0.070(3) Uani 1 1 d .
H19 H 0.8999 0.6133 0.8229 0.084 Uiso 1 1 calc R
C20 C 0.9431(7) 0.5528(5) 0.7573(4) 0.058(2) Uani 1 1 d .
C21 C 0.9200(7) 0.4900(5) 0.7313(4) 0.057(2) Uani 1 1 d .
H21 H 0.9546 0.4761 0.6975 0.068 Uiso 1 1 calc R
C22 C 1.0253(7) 0.5964(5) 0.7327(4) 0.059(3) Uani 1 1 d .
H22A H 1.0380 0.6355 0.7591 0.071 Uiso 1 1 calc R
H22B H 1.0944 0.5737 0.7343 0.071 Uiso 1 1 calc R
C23 C 1.0422(7) 0.6484(4) 0.6306(4) 0.048(2) Uani 1 1 d .
C24 C 1.1432(7) 0.6726(4) 0.6563(5) 0.057(2) Uani 1 1 d .
H24 H 1.1718 0.6647 0.6998 0.069 Uiso 1 1 calc R
C25 C 1.2035(7) 0.7086(5) 0.6188(5) 0.074(3) Uani 1 1 d .
H25 H 1.2715 0.7255 0.6368 0.089 Uiso 1 1 calc R
C26 C 1.1604(8) 0.7190(6) 0.5536(5) 0.085(4) Uani 1 1 d .
H26 H 1.2010 0.7412 0.5269 0.101 Uiso 1 1 calc R
C27 C 1.0568(7) 0.6962(6) 0.5286(5) 0.073(3) Uani 1 1 d .
H27 H 1.0275 0.7055 0.4855 0.088 Uiso 1 1 calc R
C28 C 0.9957(7) 0.6607(5) 0.5648(4) 0.054(2) Uani 1 1 d .
C29 C 0.8817(7) 0.6421(5) 0.5349(4) 0.049(2) Uani 1 1 d .
C30 C 0.7236(8) 0.5713(6) 0.5422(5) 0.086(4) Uani 1 1 d .
H30A H 0.7199 0.5242 0.5463 0.103 Uiso 1 1 calc R
H30B H 0.6972 0.5826 0.4971 0.103 Uiso 1 1 calc R
C31 C 0.6509(7) 0.6037(5) 0.5857(5) 0.067(3) Uani 1 1 d .
C32 C 0.5607(11) 0.6358(7) 0.5605(6) 0.119(5) Uani 1 1 d .
H32 H 0.5430 0.6397 0.5155 0.143 Uiso 1 1 calc R
C33 C 0.4931(12) 0.6634(8) 0.5980(7) 0.139(7) Uani 1 1 d .
H33 H 0.4291 0.6844 0.5788 0.167 Uiso 1 1 calc R
C34 C 0.5209(10) 0.6596(6) 0.6640(6) 0.092(4) Uani 1 1 d .
H34 H 0.4762 0.6791 0.6901 0.110 Uiso 1 1 calc R
C35 C 0.6113(10) 0.6284(5) 0.6918(5) 0.081(3) Uani 1 1 d .
H35 H 0.6297 0.6258 0.7369 0.097 Uiso 1 1 calc R
C36 C 0.6764(9) 0.6003(6) 0.6529(5) 0.086(3) Uani 1 1 d .
H36 H 0.7395 0.5785 0.6720 0.103 Uiso 1 1 calc R
C37 C 0.9383(9) 0.6553(6) 0.1452(6) 0.085(3) Uani 1 1 d .
H37 H 0.9367 0.6925 0.1706 0.101 Uiso 1 1 calc R
C38 C 1.0014(13) 0.6547(11) 0.0958(10) 0.137(7) Uani 1 1 d .
H38 H 1.0391 0.6918 0.0865 0.164 Uiso 1 1 calc R
C39 C 1.0064(17) 0.6000(14) 0.0624(10) 0.155(10) Uani 1 1 d .
H39 H 1.0515 0.5985 0.0311 0.186 Uiso 1 1 calc R
C40 C 0.9491(19) 0.5471(11) 0.0724(10) 0.173(9) Uani 1 1 d .
H40 H 0.9518 0.5100 0.0470 0.208 Uiso 1 1 calc R
C41 C 0.8852(11) 0.5479(7) 0.1210(6) 0.103(4) Uani 1 1 d .
H41 H 0.8464 0.5108 0.1290 0.124 Uiso 1 1 calc R
C42 C 0.8794(7) 0.6020(5) 0.1561(4) 0.055(2) Uani 1 1 d .
C43 C 0.8108(7) 0.6026(5) 0.2085(4) 0.061(3) Uani 1 1 d .
H43A H 0.8044 0.5585 0.2245 0.073 Uiso 1 1 calc R
H43B H 0.8462 0.6292 0.2446 0.073 Uiso 1 1 calc R
C44 C 0.6371(7) 0.6582(4) 0.2204(4) 0.047(2) Uani 1 1 d .
C45 C 0.5263(6) 0.6820(4) 0.1911(3) 0.042(2) Uani 1 1 d .
C46 C 0.4701(7) 0.7182(4) 0.2307(4) 0.053(2) Uani 1 1 d .
H46 H 0.5027 0.7256 0.2736 0.064 Uiso 1 1 calc R
C47 C 0.3682(8) 0.7437(5) 0.2090(5) 0.063(3) Uani 1 1 d .
H47 H 0.3322 0.7679 0.2367 0.076 Uiso 1 1 calc R
C48 C 0.3201(8) 0.7326(5) 0.1453(5) 0.069(3) Uani 1 1 d .
H48 H 0.2513 0.7499 0.1298 0.082 Uiso 1 1 calc R
C49 C 0.3719(7) 0.6966(5) 0.1045(4) 0.067(3) Uani 1 1 d .
H49 H 0.3375 0.6891 0.0619 0.080 Uiso 1 1 calc R
C50 C 0.4757(7) 0.6709(4) 0.1260(4) 0.049(2) Uani 1 1 d .
C51A C 0.4836(12) 0.6213(7) 0.0200(5) 0.103(5) Uani 0.50 1 d P
C51B C 0.4836(12) 0.6213(7) 0.0200(5) 0.103(5) Uani 0.50 1 d P
C52 C 0.537(2) 0.5602(9) 0.0067(9) 0.088(9) Uani 0.50 1 d PD
C53 C 0.646(2) 0.5625(11) -0.0004(9) 0.083(7) Uani 0.50 1 d PD
H53 H 0.6799 0.6032 0.0023 0.100 Uiso 0.50 1 calc PR
C54 C 0.7091(18) 0.5082(11) -0.0115(9) 0.090(7) Uani 0.50 1 d PD
H54 H 0.7824 0.5138 -0.0146 0.108 Uiso 0.50 1 calc PR
C55 C 0.6633(17) 0.4461(10) -0.0178(8) 0.080(7) Uani 0.50 1 d PD
H55 H 0.7034 0.4097 -0.0265 0.096 Uiso 0.50 1 calc PR
C56 C 0.5544(15) 0.4413(9) -0.0104(8) 0.084(10) Uani 0.50 1 d PD
C57 C 0.5000 0.5000 0.0000 0.075(6) Uani 1 2 d SD
N1 N 0.5271(6) 0.4225(4) 0.6363(3) 0.060(2) Uani 1 1 d .
H1A H 0.5952 0.4319 0.6478 0.072 Uiso 1 1 calc R
N2 N 0.8376(6) 0.5931(4) 0.5609(3) 0.068(2) Uani 1 1 d .
H2A H 0.8784 0.5718 0.5914 0.081 Uiso 1 1 calc R
N3 N 0.7010(5) 0.6288(4) 0.1843(3) 0.0532(19) Uani 1 1 d .
H3A H 0.6762 0.6248 0.1434 0.064 Uiso 1 1 calc R
N4 N 0.8909(8) 0.5774(5) 0.3820(4) 0.067(2) Uani 1 1 d .
N5 N 0.9242(6) 0.7777(4) 0.3388(4) 0.058(2) Uani 1 1 d .
N6 N 0.6677(6) 0.8200(4) 0.4035(4) 0.060(2) Uani 1 1 d .
O1 O 0.4051(4) 0.3447(3) 0.6010(2) 0.0480(14) Uani 1 1 d .
O2 O 0.7289(4) 0.3776(3) 0.6833(3) 0.0632(17) Uani 1 1 d .
O3 O 0.9795(4) 0.6130(3) 0.6664(3) 0.0544(16) Uani 1 1 d .
O4 O 0.8331(4) 0.6711(3) 0.4858(3) 0.0576(17) Uani 1 1 d .
O5 O 0.6722(4) 0.6673(3) 0.2801(2) 0.0558(16) Uani 1 1 d .
O6 O 0.5310(5) 0.6350(3) 0.0878(3) 0.071(2) Uani 1 1 d .
O7 O 0.7903(5) 0.5778(3) 0.3854(3) 0.0669(18) Uani 1 1 d .
O8 O 0.9454(7) 0.5293(4) 0.3899(4) 0.116(3) Uani 1 1 d .
O9 O 0.9285(5) 0.6330(4) 0.3710(3) 0.0676(18) Uani 1 1 d .
O10 O 0.9088(5) 0.7738(3) 0.3967(3) 0.0617(17) Uani 1 1 d .
O11 O 0.9981(5) 0.8094(4) 0.3238(4) 0.087(2) Uani 1 1 d .
O12 O 0.8569(5) 0.7465(3) 0.2976(3) 0.0658(18) Uani 1 1 d .
O13 O 0.7082(5) 0.7828(3) 0.4504(3) 0.0556(16) Uani 1 1 d .
O14 O 0.6357(7) 0.8744(4) 0.4115(4) 0.098(3) Uani 1 1 d .
O15 O 0.6648(5) 0.7950(3) 0.3467(3) 0.0628(17) Uani 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Er1 O4 152.3(2) . .
O5 Er1 O1 76.14(19) . 3_666
O4 Er1 O1 88.62(19) . 3_666
O5 Er1 O15 78.8(2) . .
O4 Er1 O15 123.7(2) . .
O1 Er1 O15 86.4(2) 3_666 .
O5 Er1 O10 122.4(2) . .
O4 Er1 O10 81.0(2) . .
O1 Er1 O10 152.4(2) 3_666 .
O15 Er1 O10 78.6(2) . .
O5 Er1 O7 80.7(2) . .
O4 Er1 O7 73.4(2) . .
O1 Er1 O7 77.1(2) 3_666 .
O15 Er1 O7 156.2(2) . .
O10 Er1 O7 123.1(2) . .
O5 Er1 O9 94.7(2) . .
O4 Er1 O9 76.6(2) . .
O1 Er1 O9 128.2(2) 3_666 .
O15 Er1 O9 142.6(2) . .
O10 Er1 O9 74.1(2) . .
O7 Er1 O9 51.2(2) . .
O5 Er1 O13 126.34(19) . .
O4 Er1 O13 71.7(2) . .
O1 Er1 O13 79.80(19) 3_666 .
O15 Er1 O13 52.27(19) . .
O10 Er1 O13 72.7(2) . .
O7 Er1 O13 138.2(2) . .
O9 Er1 O13 136.9(2) . .
O5 Er1 O12 71.4(2) . .
O4 Er1 O12 127.1(2) . .
O1 Er1 O12 144.30(19) 3_666 .
O15 Er1 O12 73.2(2) . .
O10 Er1 O12 51.4(2) . .
O7 Er1 O12 111.2(2) . .
O9 Er1 O12 69.8(2) . .
O13 Er1 O12 107.9(2) . .
O5 Er1 N6 103.4(2) . .
O4 Er1 N6 97.5(2) . .
O1 Er1 N6 83.7(2) 3_666 .
O15 Er1 N6 26.23(19) . .
O10 Er1 N6 72.6(2) . .
O7 Er1 N6 158.8(2) . .
O9 Er1 N6 146.7(2) . .
O13 Er1 N6 26.10(18) . .
O12 Er1 N6 89.7(2) . .
O5 Er1 N5 97.3(2) . .
O4 Er1 N5 103.6(2) . .
O1 Er1 N5 161.9(2) 3_666 .
O15 Er1 N5 75.7(2) . .
O10 Er1 N5 25.56(19) . .
O7 Er1 N5 119.0(2) . .
O9 Er1 N5 68.6(2) . .
O13 Er1 N5 91.2(2) . .
O12 Er1 N5 25.95(19) . .
N6 Er1 N5 81.5(2) . .
O5 Er1 N4 89.1(2) . .
O4 Er1 N4 71.6(2) . .
O1 Er1 N4 102.5(2) 3_666 .
O15 Er1 N4 163.0(2) . .
O10 Er1 N4 98.3(3) . .
O7 Er1 N4 25.5(2) . .
O9 Er1 N4 25.8(2) . .
O13 Er1 N4 143.1(2) . .
O12 Er1 N4 91.7(2) . .
N6 Er1 N4 167.1(2) . .
N5 Er1 N4 94.2(2) . .
C2 C1 C6 120.0(9) . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C3 C2 C1 121.9(9) . .
C3 C2 H2 119.0 . .
C1 C2 H2 119.0 . .
C4 C3 C2 118.0(10) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 121.7(10) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C4 C5 C6 119.9(9) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 118.4(9) . .
C1 C6 C7 122.1(8) . .
C5 C6 C7 119.2(8) . .
N1 C7 C6 115.2(7) . .
N1 C7 H7A 108.5 . .
C6 C7 H7A 108.5 . .
N1 C7 H7B 108.5 . .
C6 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
O1 C8 N1 120.1(8) . .
O1 C8 C9 120.1(7) . .
N1 C8 C9 119.7(7) . .
C10 C9 C14 117.2(8) . .
C10 C9 C8 116.7(7) . .
C14 C9 C8 126.0(8) . .
C11 C10 C9 121.9(8) . .
C11 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C12 C11 C10 119.5(9) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 121.9(9) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 C14 119.8(9) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
O2 C14 C13 123.5(8) . .
O2 C14 C9 116.8(8) . .
C13 C14 C9 119.6(8) . .
O2 C15 C16 108.7(7) . .
O2 C15 H15A 109.9 . .
C16 C15 H15A 109.9 . .
O2 C15 H15B 109.9 . .
C16 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
C21 C16 C17 118.5(10) . .
C21 C16 C15 119.0(9) . .
C17 C16 C15 122.4(10) . .
C16 C17 C18 120.2(10) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.2(10) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 122.9(10) . .
C18 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C19 C20 C21 116.5(9) . .
C19 C20 C22 122.5(9) . .
C21 C20 C22 121.0(9) . .
C16 C21 C20 122.6(9) . .
C16 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
O3 C22 C20 106.6(6) . .
O3 C22 H22A 110.4 . .
C20 C22 H22A 110.4 . .
O3 C22 H22B 110.4 . .
C20 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C24 C23 O3 122.9(7) . .
C24 C23 C28 120.7(8) . .
O3 C23 C28 116.4(7) . .
C23 C24 C25 121.3(8) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C26 118.6(9) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C27 C26 C25 119.7(9) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C28 C27 C26 122.6(9) . .
C28 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C27 C28 C23 117.1(8) . .
C27 C28 C29 118.7(8) . .
C23 C28 C29 124.0(8) . .
O4 C29 N2 121.9(8) . .
O4 C29 C28 120.9(8) . .
N2 C29 C28 117.1(7) . .
N2 C30 C31 110.3(8) . .
N2 C30 H30A 109.6 . .
C31 C30 H30A 109.6 . .
N2 C30 H30B 109.6 . .
C31 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C32 C31 C36 117.2(11) . .
C32 C31 C30 121.4(10) . .
C36 C31 C30 121.4(9) . .
C31 C32 C33 122.6(12) . .
C31 C32 H32 118.7 . .
C33 C32 H32 118.7 . .
C32 C33 C34 118.8(12) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 121.0(12) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C34 C35 C36 118.8(11) . .
C34 C35 H35 120.6 . .
C36 C35 H35 120.6 . .
C35 C36 C31 121.6(11) . .
C35 C36 H36 119.2 . .
C31 C36 H36 119.2 . .
C42 C37 C38 120.2(14) . .
C42 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 118.5(19) . .
C39 C38 H38 120.7 . .
C37 C38 H38 120.7 . .
C38 C39 C40 122(2) . .
C38 C39 H39 118.9 . .
C40 C39 H39 118.9 . .
C39 C40 C41 119(2) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C42 C41 C40 120.0(15) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C37 119.7(11) . .
C41 C42 C43 119.9(11) . .
C37 C42 C43 120.4(10) . .
N3 C43 C42 111.2(7) . .
N3 C43 H43A 109.4 . .
C42 C43 H43A 109.4 . .
N3 C43 H43B 109.4 . .
C42 C43 H43B 109.4 . .
H43A C43 H43B 108.0 . .
O5 C44 N3 119.2(8) . .
O5 C44 C45 119.8(8) . .
N3 C44 C45 121.0(7) . .
C46 C45 C50 118.1(7) . .
C46 C45 C44 117.1(7) . .
C50 C45 C44 124.8(8) . .
C47 C46 C45 122.5(8) . .
C47 C46 H46 118.7 . .
C45 C46 H46 118.7 . .
C46 C47 C48 118.6(9) . .
C46 C47 H47 120.7 . .
C48 C47 H47 120.7 . .
C49 C48 C47 121.0(9) . .
C49 C48 H48 119.5 . .
C47 C48 H48 119.5 . .
C48 C49 C50 120.8(8) . .
C48 C49 H49 119.6 . .
C50 C49 H49 119.6 . .
O6 C50 C49 123.3(7) . .
O6 C50 C45 117.7(7) . .
C49 C50 C45 119.0(8) . .
C56 C51A O6 113.2(12) 3_665 .
C56 C51A C52 47.6(11) 3_665 .
O6 C51A C52 103.3(10) . .
C56 C52 C57 69.9(14) 3_665 .
C56 C52 C53 178(2) 3_665 .
C57 C52 C53 110(2) . .
C56 C52 C51A 61.9(18) 3_665 .
C57 C52 C51A 132(2) . .
C53 C52 C51A 118.0(16) . .
C52 C53 C54 125(2) . .
C52 C53 H53 117.5 . .
C54 C53 H53 117.5 . .
C55 C54 C53 121(2) . .
C55 C54 H54 119.6 . .
C53 C54 H54 119.6 . .
C56 C55 C54 116.3(19) . .
C56 C55 H55 121.9 . .
C54 C55 H55 121.9 . .
C52 C56 C51B 70.5(16) 3_665 3_665
C52 C56 C51A 70.5(16) 3_665 3_665
C51B C56 C51A 0.0(14) 3_665 3_665
C52 C56 C55 176(2) 3_665 .
C51B C56 C55 111.5(16) 3_665 .
C51A C56 C55 111.5(16) 3_665 .
C52 C56 C57 60.6(13) 3_665 .
C51B C56 C57 131.1(16) 3_665 .
C51A C56 C57 131.1(16) 3_665 .
C55 C56 C57 117.1(16) . .
C52 C57 C52 179.996(5) 3_665 .
C52 C57 C56 49.5(13) 3_665 .
C52 C57 C56 130.5(13) . .
C52 C57 C56 130.5(13) 3_665 3_665
C52 C57 C56 49.5(13) . 3_665
C56 C57 C56 179.998(3) . 3_665
C8 N1 C7 126.4(7) . .
C8 N1 H1A 116.8 . .
C7 N1 H1A 116.8 . .
C29 N2 C30 125.1(8) . .
C29 N2 H2A 117.5 . .
C30 N2 H2A 117.5 . .
C44 N3 C43 125.4(7) . .
C44 N3 H3A 117.3 . .
C43 N3 H3A 117.3 . .
O8 N4 O7 122.9(10) . .
O8 N4 O9 123.4(10) . .
O7 N4 O9 113.7(8) . .
O8 N4 Er1 172.8(7) . .
O7 N4 Er1 56.0(5) . .
O9 N4 Er1 58.1(5) . .
O11 N5 O10 122.1(8) . .
O11 N5 O12 122.5(9) . .
O10 N5 O12 115.4(8) . .
O11 N5 Er1 175.4(6) . .
O10 N5 Er1 56.2(4) . .
O12 N5 Er1 59.4(4) . .
O14 N6 O13 123.0(8) . .
O14 N6 O15 122.6(8) . .
O13 N6 O15 114.4(7) . .
O14 N6 Er1 174.8(7) . .
O13 N6 Er1 58.7(4) . .
O15 N6 Er1 56.0(4) . .
C8 O1 Er1 153.8(5) . 3_666
C14 O2 C15 117.7(7) . .
C23 O3 C22 118.5(6) . .
C29 O4 Er1 161.7(6) . .
C44 O5 Er1 168.9(6) . .
C50 O6 C51A 120.8(7) . .
N4 O7 Er1 98.5(6) . .
N4 O9 Er1 96.2(5) . .
N5 O10 Er1 98.2(5) . .
N5 O12 Er1 94.7(5) . .
N6 O13 Er1 95.2(5) . .
N6 O15 Er1 97.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O5 2.261(5) .
Er1 O4 2.284(5) .
Er1 O1 2.309(5) 3_666
Er1 O15 2.412(6) .
Er1 O10 2.423(6) .
Er1 O7 2.428(6) .
Er1 O9 2.473(6) .
Er1 O13 2.473(6) .
Er1 O12 2.490(6) .
Er1 N6 2.884(8) .
Er1 N5 2.884(9) .
Er1 N4 2.897(9) .
C1 C2 1.370(13) .
C1 C6 1.377(11) .
C1 H1 0.9300 .
C2 C3 1.369(14) .
C2 H2 0.9300 .
C3 C4 1.363(12) .
C3 H3 0.9300 .
C4 C5 1.372(12) .
C4 H4 0.9300 .
C5 C6 1.394(12) .
C5 H5 0.9300 .
C6 C7 1.513(12) .
C7 N1 1.460(10) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O1 1.263(8) .
C8 N1 1.315(10) .
C8 C9 1.484(11) .
C9 C10 1.400(11) .
C9 C14 1.416(11) .
C10 C11 1.374(11) .
C10 H10 0.9300 .
C11 C12 1.339(12) .
C11 H11 0.9300 .
C12 C13 1.377(12) .
C12 H12 0.9300 .
C13 C14 1.388(12) .
C13 H13 0.9300 .
C14 O2 1.377(10) .
C15 O2 1.431(9) .
C15 C16 1.511(13) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C21 1.373(12) .
C16 C17 1.374(13) .
C17 C18 1.401(14) .
C17 H17 0.9300 .
C18 C19 1.360(13) .
C18 H18 0.9300 .
C19 C20 1.365(12) .
C19 H19 0.9300 .
C20 C21 1.407(12) .
C20 C22 1.509(12) .
C21 H21 0.9300 .
C22 O3 1.442(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.368(11) .
C23 O3 1.375(9) .
C23 C28 1.417(11) .
C24 C25 1.384(12) .
C24 H24 0.9300 .
C25 C26 1.388(13) .
C25 H25 0.9300 .
C26 C27 1.384(12) .
C26 H26 0.9300 .
C27 C28 1.367(12) .
C27 H27 0.9300 .
C28 C29 1.494(11) .
C29 O4 1.246(9) .
C29 N2 1.306(10) .
C30 N2 1.471(11) .
C30 C31 1.535(14) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.327(14) .
C31 C36 1.384(13) .
C32 C33 1.363(16) .
C32 H32 0.9300 .
C33 C34 1.363(16) .
C33 H33 0.9300 .
C34 C35 1.336(14) .
C34 H34 0.9300 .
C35 C36 1.366(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42 1.355(14) .
C37 C38 1.396(19) .
C37 H37 0.9300 .
C38 C39 1.33(2) .
C38 H38 0.9300 .
C39 C40 1.33(3) .
C39 H39 0.9300 .
C40 C41 1.39(2) .
C40 H40 0.9300 .
C41 C42 1.337(14) .
C41 H41 0.9300 .
C42 C43 1.496(12) .
C43 N3 1.471(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O5 1.261(8) .
C44 N3 1.325(10) .
C44 C45 1.488(11) .
C45 C46 1.385(11) .
C45 C50 1.412(10) .
C46 C47 1.371(11) .
C46 H46 0.9300 .
C47 C48 1.380(12) .
C47 H47 0.9300 .
C48 C49 1.365(13) .
C48 H48 0.9300 .
C49 C50 1.392(11) .
C49 H49 0.9300 .
C50 O6 1.354(10) .
C51A C56 1.37(2) 3_665
C51A O6 1.462(10) .
C51A C52 1.46(3) .
C52 C56 1.14(3) 3_665
C52 C57 1.312(16) .
C52 C53 1.393(18) .
C53 C54 1.400(17) .
C53 H53 0.9300 .
C54 C55 1.390(17) .
C54 H54 0.9300 .
C55 C56 1.390(17) .
C55 H55 0.9300 .
C56 C52 1.14(3) 3_665
C56 C51B 1.37(2) 3_665
C56 C51A 1.37(2) 3_665
C56 C57 1.414(18) .
C57 C52 1.312(16) 3_665
C57 C56 1.414(18) 3_665
N1 H1A 0.8600 .
N2 H2A 0.8600 .
N3 H3A 0.8600 .
N4 O8 1.188(10) .
N4 O7 1.262(9) .
N4 O9 1.267(10) .
N5 O11 1.207(9) .
N5 O10 1.257(9) .
N5 O12 1.266(9) .
N6 O14 1.203(9) .
N6 O13 1.274(9) .
N6 O15 1.287(9) .
O1 Er1 2.309(5) 3_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.1(16) . .
C1 C2 C3 C4 0.0(16) . .
C2 C3 C4 C5 0.7(16) . .
C3 C4 C5 C6 -0.3(16) . .
C2 C1 C6 C5 1.5(14) . .
C2 C1 C6 C7 175.8(9) . .
C4 C5 C6 C1 -0.8(14) . .
C4 C5 C6 C7 -175.3(9) . .
C1 C6 C7 N1 16.4(12) . .
C5 C6 C7 N1 -169.4(8) . .
O1 C8 C9 C10 16.9(11) . .
N1 C8 C9 C10 -161.3(7) . .
O1 C8 C9 C14 -163.7(8) . .
N1 C8 C9 C14 18.0(12) . .
C14 C9 C10 C11 1.2(12) . .
C8 C9 C10 C11 -179.4(7) . .
C9 C10 C11 C12 0.6(13) . .
C10 C11 C12 C13 -0.4(15) . .
C11 C12 C13 C14 -1.7(15) . .
C12 C13 C14 O2 -178.1(9) . .
C12 C13 C14 C9 3.5(14) . .
C10 C9 C14 O2 178.3(7) . .
C8 C9 C14 O2 -1.1(12) . .
C10 C9 C14 C13 -3.3(12) . .
C8 C9 C14 C13 177.4(8) . .
O2 C15 C16 C21 -105.9(9) . .
O2 C15 C16 C17 77.4(11) . .
C21 C16 C17 C18 2.1(14) . .
C15 C16 C17 C18 178.8(9) . .
C16 C17 C18 C19 -2.0(16) . .
C17 C18 C19 C20 -0.1(16) . .
C18 C19 C20 C21 1.8(14) . .
C18 C19 C20 C22 -177.7(9) . .
C17 C16 C21 C20 -0.2(13) . .
C15 C16 C21 C20 -177.1(7) . .
C19 C20 C21 C16 -1.7(12) . .
C22 C20 C21 C16 177.8(8) . .
C19 C20 C22 O3 -113.5(9) . .
C21 C20 C22 O3 67.0(10) . .
O3 C23 C24 C25 -179.3(8) . .
C28 C23 C24 C25 -1.2(14) . .
C23 C24 C25 C26 -1.1(15) . .
C24 C25 C26 C27 3.2(17) . .
C25 C26 C27 C28 -3.2(18) . .
C26 C27 C28 C23 1.0(16) . .
C26 C27 C28 C29 175.8(10) . .
C24 C23 C28 C27 1.2(14) . .
O3 C23 C28 C27 179.5(9) . .
C24 C23 C28 C29 -173.3(9) . .
O3 C23 C28 C29 5.0(13) . .
C27 C28 C29 O4 -17.9(14) . .
C23 C28 C29 O4 156.5(9) . .
C27 C28 C29 N2 159.6(9) . .
C23 C28 C29 N2 -26.0(14) . .
N2 C30 C31 C32 127.0(12) . .
N2 C30 C31 C36 -53.2(14) . .
C36 C31 C32 C33 -2(2) . .
C30 C31 C32 C33 178.1(14) . .
C31 C32 C33 C34 2(3) . .
C32 C33 C34 C35 -1(2) . .
C33 C34 C35 C36 0(2) . .
C34 C35 C36 C31 0.1(18) . .
C32 C31 C36 C35 0.5(18) . .
C30 C31 C36 C35 -179.2(10) . .
C42 C37 C38 C39 -3(2) . .
C37 C38 C39 C40 3(3) . .
C38 C39 C40 C41 -3(3) . .
C39 C40 C41 C42 2(3) . .
C40 C41 C42 C37 -1.7(19) . .
C40 C41 C42 C43 -179.8(13) . .
C38 C37 C42 C41 2.5(16) . .
C38 C37 C42 C43 -179.4(10) . .
C41 C42 C43 N3 -94.8(11) . .
C37 C42 C43 N3 87.2(10) . .
O5 C44 C45 C46 5.2(12) . .
N3 C44 C45 C46 -173.2(8) . .
O5 C44 C45 C50 -175.7(8) . .
N3 C44 C45 C50 5.9(13) . .
C50 C45 C46 C47 -0.2(13) . .
C44 C45 C46 C47 178.9(8) . .
C45 C46 C47 C48 0.0(14) . .
C46 C47 C48 C49 0.6(15) . .
C47 C48 C49 C50 -1.1(16) . .
C48 C49 C50 O6 -179.9(9) . .
C48 C49 C50 C45 0.8(14) . .
C46 C45 C50 O6 -179.5(8) . .
C44 C45 C50 O6 1.4(12) . .
C46 C45 C50 C49 -0.2(12) . .
C44 C45 C50 C49 -179.3(8) . .
O6 C51A C52 C56 109.5(15) . 3_665
C56 C51A C52 C57 -3.1(14) 3_665 .
O6 C51A C52 C57 106.4(18) . .
C56 C51A C52 C53 177(2) 3_665 .
O6 C51A C52 C53 -73.1(18) . .
C56 C52 C53 C54 -95(61) 3_665 .
C57 C52 C53 C54 -2(3) . .
C51A C52 C53 C54 178.1(17) . .
C52 C53 C54 C55 2(3) . .
C53 C54 C55 C56 -2(3) . .
C54 C55 C56 C52 53(36) . 3_665
C54 C55 C56 C51B 177.6(15) . 3_665
C54 C55 C56 C51A 177.6(15) . 3_665
C54 C55 C56 C57 3(2) . .
C56 C52 C57 C52 76(4) 3_665 3_665
C53 C52 C57 C52 -102(5) . 3_665
C51A C52 C57 C52 79(4) . 3_665
C56 C52 C57 C56 180.0 3_665 .
C53 C52 C57 C56 2(2) . .
C51A C52 C57 C56 -177.1(14) . .
C53 C52 C57 C56 -178(2) . 3_665
C51A C52 C57 C56 2.9(14) . 3_665
C51B C56 C57 C52 3.1(14) 3_665 3_665
C51A C56 C57 C52 3.1(14) 3_665 3_665
C55 C56 C57 C52 177(2) . 3_665
C52 C56 C57 C52 180.0 3_665 .
C51B C56 C57 C52 -176.9(14) 3_665 .
C51A C56 C57 C52 -176.9(14) 3_665 .
C55 C56 C57 C52 -3(2) . .
C52 C56 C57 C56 115(11) 3_665 3_665
C51B C56 C57 C56 118(11) 3_665 3_665
C51A C56 C57 C56 118(11) 3_665 3_665
C55 C56 C57 C56 -68(11) . 3_665
O1 C8 N1 C7 -0.1(13) . .
C9 C8 N1 C7 178.2(7) . .
C6 C7 N1 C8 107.7(9) . .
O4 C29 N2 C30 -8.2(15) . .
C28 C29 N2 C30 174.4(9) . .
C31 C30 N2 C29 -93.3(11) . .
O5 C44 N3 C43 2.7(13) . .
C45 C44 N3 C43 -178.9(8) . .
C42 C43 N3 C44 -153.2(9) . .
O5 Er1 N4 O8 -153(7) . .
O4 Er1 N4 O8 7(7) . .
O1 Er1 N4 O8 -77(7) 3_666 .
O15 Er1 N4 O8 162(6) . .
O10 Er1 N4 O8 84(7) . .
O7 Er1 N4 O8 -83(7) . .
O9 Er1 N4 O8 104(7) . .
O13 Er1 N4 O8 12(7) . .
O12 Er1 N4 O8 136(7) . .
N6 Er1 N4 O8 40(7) . .
N5 Er1 N4 O8 110(7) . .
O5 Er1 N4 O7 -69.9(5) . .
O4 Er1 N4 O7 89.9(5) . .
O1 Er1 N4 O7 5.7(5) 3_666 .
O15 Er1 N4 O7 -114.5(8) . .
O10 Er1 N4 O7 167.5(5) . .
O9 Er1 N4 O7 -172.6(8) . .
O13 Er1 N4 O7 95.2(6) . .
O12 Er1 N4 O7 -141.3(5) . .
N6 Er1 N4 O7 123.0(11) . .
N5 Er1 N4 O7 -167.2(5) . .
O5 Er1 N4 O9 102.7(5) . .
O4 Er1 N4 O9 -97.4(5) . .
O1 Er1 N4 O9 178.3(5) 3_666 .
O15 Er1 N4 O9 58.2(11) . .
O10 Er1 N4 O9 -19.9(5) . .
O7 Er1 N4 O9 172.6(8) . .
O13 Er1 N4 O9 -92.2(6) . .
O12 Er1 N4 O9 31.3(5) . .
N6 Er1 N4 O9 -64.4(13) . .
N5 Er1 N4 O9 5.5(5) . .
O5 Er1 N5 O11 -120(9) . .
O4 Er1 N5 O11 42(9) . .
O1 Er1 N5 O11 173(8) 3_666 .
O15 Er1 N5 O11 163(9) . .
O10 Er1 N5 O11 70(9) . .
O7 Er1 N5 O11 -37(9) . .
O9 Er1 N5 O11 -28(9) . .
O13 Er1 N5 O11 113(9) . .
O12 Er1 N5 O11 -116(9) . .
N6 Er1 N5 O11 137(9) . .
N4 Er1 N5 O11 -30(9) . .
O5 Er1 N5 O10 169.8(5) . .
O4 Er1 N5 O10 -28.5(5) . .
O1 Er1 N5 O10 102.5(8) 3_666 .
O15 Er1 N5 O10 93.4(5) . .
O7 Er1 N5 O10 -106.8(5) . .
O9 Er1 N5 O10 -98.0(5) . .
O13 Er1 N5 O10 43.0(5) . .
O12 Er1 N5 O10 174.4(8) . .
N6 Er1 N5 O10 67.3(5) . .
N4 Er1 N5 O10 -100.5(5) . .
O5 Er1 N5 O12 -4.5(5) . .
O4 Er1 N5 O12 157.1(5) . .
O1 Er1 N5 O12 -71.8(9) 3_666 .
O15 Er1 N5 O12 -81.0(5) . .
O10 Er1 N5 O12 -174.4(8) . .
O7 Er1 N5 O12 78.8(5) . .
O9 Er1 N5 O12 87.7(5) . .
O13 Er1 N5 O12 -131.4(5) . .
N6 Er1 N5 O12 -107.1(5) . .
N4 Er1 N5 O12 85.1(5) . .
O5 Er1 N6 O14 -96(8) . .
O4 Er1 N6 O14 103(8) . .
O1 Er1 N6 O14 -170(8) 3_666 .
O15 Er1 N6 O14 -75(8) . .
O10 Er1 N6 O14 25(8) . .
O7 Er1 N6 O14 165(7) . .
O9 Er1 N6 O14 26(8) . .
O13 Er1 N6 O14 111(8) . .
O12 Er1 N6 O14 -25(8) . .
N5 Er1 N6 O14 0(8) . .
N4 Er1 N6 O14 71(8) . .
O5 Er1 N6 O13 153.8(4) . .
O4 Er1 N6 O13 -8.0(5) . .
O1 Er1 N6 O13 79.7(5) 3_666 .
O15 Er1 N6 O13 174.5(8) . .
O10 Er1 N6 O13 -86.1(5) . .
O7 Er1 N6 O13 54.9(8) . .
O9 Er1 N6 O13 -85.1(6) . .
O12 Er1 N6 O13 -135.4(5) . .
N5 Er1 N6 O13 -110.7(5) . .
N4 Er1 N6 O13 -39.5(13) . .
O5 Er1 N6 O15 -20.7(5) . .
O4 Er1 N6 O15 177.5(5) . .
O1 Er1 N6 O15 -94.7(5) 3_666 .
O10 Er1 N6 O15 99.5(5) . .
O7 Er1 N6 O15 -119.6(6) . .
O9 Er1 N6 O15 100.5(6) . .
O13 Er1 N6 O15 -174.5(8) . .
O12 Er1 N6 O15 50.1(5) . .
N5 Er1 N6 O15 74.9(5) . .
N4 Er1 N6 O15 146.0(10) . .
N1 C8 O1 Er1 -89.3(14) . 3_666
C9 C8 O1 Er1 92.5(13) . 3_666
C13 C14 O2 C15 -9.7(13) . .
C9 C14 O2 C15 168.6(8) . .
C16 C15 O2 C14 174.9(8) . .
C24 C23 O3 C22 -4.9(12) . .
C28 C23 O3 C22 176.9(8) . .
C20 C22 O3 C23 -174.8(7) . .
N2 C29 O4 Er1 -77(2) . .
C28 C29 O4 Er1 100.3(19) . .
O5 Er1 O4 C29 41(2) . .
O1 Er1 O4 C29 96.8(19) 3_666 .
O15 Er1 O4 C29 -178.5(18) . .
O10 Er1 O4 C29 -108.8(19) . .
O7 Er1 O4 C29 19.9(19) . .
O9 Er1 O4 C29 -33.1(19) . .
O13 Er1 O4 C29 176.5(19) . .
O12 Er1 O4 C29 -84.5(19) . .
N6 Er1 O4 C29 -179.8(19) . .
N5 Er1 O4 C29 -96.8(19) . .
N4 Er1 O4 C29 -6.8(19) . .
N3 C44 O5 Er1 60(3) . .
C45 C44 O5 Er1 -118(3) . .
O4 Er1 O5 C44 -135(3) . .
O1 Er1 O5 C44 166(3) 3_666 .
O15 Er1 O5 C44 77(3) . .
O10 Er1 O5 C44 9(3) . .
O7 Er1 O5 C44 -115(3) . .
O9 Er1 O5 C44 -65(3) . .
O13 Er1 O5 C44 100(3) . .
O12 Er1 O5 C44 1(3) . .
N6 Er1 O5 C44 86(3) . .
N5 Er1 O5 C44 4(3) . .
N4 Er1 O5 C44 -91(3) . .
C49 C50 O6 C51A 0.4(14) . .
C45 C50 O6 C51A 179.7(10) . .
C56 C51A O6 C50 -104.4(13) 3_665 .
C52 C51A O6 C50 -153.7(12) . .
O8 N4 O7 Er1 171.5(8) . .
O9 N4 O7 Er1 -6.8(8) . .
O5 Er1 O7 N4 107.9(5) . .
O4 Er1 O7 N4 -81.9(5) . .
O1 Er1 O7 N4 -174.3(5) 3_666 .
O15 Er1 O7 N4 138.6(6) . .
O10 Er1 O7 N4 -14.9(6) . .
O9 Er1 O7 N4 4.1(5) . .
O13 Er1 O7 N4 -116.3(5) . .
O12 Er1 O7 N4 42.1(5) . .
N6 Er1 O7 N4 -148.9(6) . .
N5 Er1 O7 N4 14.7(6) . .
O8 N4 O9 Er1 -171.6(9) . .
O7 N4 O9 Er1 6.7(8) . .
O5 Er1 O9 N4 -78.2(5) . .
O4 Er1 O9 N4 75.2(5) . .
O1 Er1 O9 N4 -2.1(6) 3_666 .
O15 Er1 O9 N4 -155.9(5) . .
O10 Er1 O9 N4 159.5(5) . .
O7 Er1 O9 N4 -4.1(5) . .
O13 Er1 O9 N4 118.6(5) . .
O12 Er1 O9 N4 -146.4(5) . .
N6 Er1 O9 N4 158.5(5) . .
N5 Er1 O9 N4 -174.1(5) . .
O11 N5 O10 Er1 -174.9(7) . .
O12 N5 O10 Er1 5.4(8) . .
O5 Er1 O10 N5 -12.0(6) . .
O4 Er1 O10 N5 152.0(5) . .
O1 Er1 O10 N5 -139.0(5) 3_666 .
O15 Er1 O10 N5 -80.7(5) . .
O7 Er1 O10 N5 88.7(5) . .
O9 Er1 O10 N5 73.4(5) . .
O13 Er1 O10 N5 -134.5(5) . .
O12 Er1 O10 N5 -3.2(4) . .
N6 Er1 O10 N5 -107.1(5) . .
N4 Er1 O10 N5 82.3(5) . .
O11 N5 O12 Er1 175.1(7) . .
O10 N5 O12 Er1 -5.2(7) . .
O5 Er1 O12 N5 175.3(5) . .
O4 Er1 O12 N5 -28.2(6) . .
O1 Er1 O12 N5 149.6(4) 3_666 .
O15 Er1 O12 N5 91.7(5) . .
O10 Er1 O12 N5 3.1(4) . .
O7 Er1 O12 N5 -113.0(5) . .
O9 Er1 O12 N5 -82.3(5) . .
O13 Er1 O12 N5 52.0(5) . .
N6 Er1 O12 N5 71.0(5) . .
N4 Er1 O12 N5 -96.2(5) . .
O14 N6 O13 Er1 -174.2(8) . .
O15 N6 O13 Er1 5.0(7) . .
O5 Er1 O13 N6 -32.2(5) . .
O4 Er1 O13 N6 171.6(5) . .
O1 Er1 O13 N6 -96.5(5) 3_666 .
O15 Er1 O13 N6 -3.1(4) . .
O10 Er1 O13 N6 85.7(5) . .
O7 Er1 O13 N6 -153.6(4) . .
O9 Er1 O13 N6 126.9(5) . .
O12 Er1 O13 N6 47.5(5) . .
N5 Er1 O13 N6 67.7(5) . .
N4 Er1 O13 N6 166.3(5) . .
O14 N6 O15 Er1 174.1(8) . .
O13 N6 O15 Er1 -5.2(7) . .
O5 Er1 O15 N6 159.5(5) . .
O4 Er1 O15 N6 -3.0(6) . .
O1 Er1 O15 N6 83.0(5) 3_666 .
O10 Er1 O15 N6 -73.8(5) . .
O7 Er1 O15 N6 128.6(6) . .
O9 Er1 O15 N6 -117.4(5) . .
O13 Er1 O15 N6 3.1(4) . .
O12 Er1 O15 N6 -126.7(5) . .
N5 Er1 O15 N6 -99.9(5) . .
N4 Er1 O15 N6 -154.8(8) . .
