#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305900.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_4305900
loop_
_publ_author_name
'Xueqin Song'
'Xiaoyan Zhou'
'Weisheng Liu'
'Wei Dou'
'Jingxin Ma'
'Xiaoliang Tang'
'Jiangrong Zheng'
_publ_section_title
;
Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes
with Structurally Related New Tetrapodal Ligands Featuring Salicylamide
Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11501
_journal_page_last               11513
_journal_paper_doi               10.1021/ic8008267
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C76 H65.33 Er1.33 N14.67 O25.33'
_chemical_formula_weight         1812.44
_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                 99.1440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   18.4100(3)
_cell_length_b                   14.8252(2)
_cell_length_c                   24.2554(4)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.33
_cell_measurement_theta_min      2.33
_cell_volume                     6535.95(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33891
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+0.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                8475
_reflns_number_total             11675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_009.cif
_cod_data_source_block           p21n
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6535.94(18)
_cod_database_code               4305900
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.270117(10) 0.037881(12) 0.332399(8) 0.03966(8) Uani 1 1 d . . .
C1 C 0.2171(2) 0.4046(3) 0.44335(16) 0.0386(9) Uani 1 1 d . . .
C2 C 0.1593(2) 0.3514(3) 0.40397(16) 0.0403(10) Uani 1 1 d . . .
H2A H 0.1813 0.2979 0.3905 0.048 Uiso 1 1 calc R . .
H2B H 0.1197 0.3327 0.4235 0.048 Uiso 1 1 calc R . .
C3 C 0.0974(2) 0.3702(3) 0.30980(17) 0.0393(9) Uani 1 1 d . . .
C4 C 0.0746(2) 0.2815(3) 0.30653(19) 0.0485(11) Uani 1 1 d . . .
H4 H 0.0802 0.2462 0.3386 0.058 Uiso 1 1 calc R . .
C5 C 0.0432(3) 0.2446(3) 0.2557(2) 0.0619(13) Uani 1 1 d . . .
H5 H 0.0274 0.1850 0.2539 0.074 Uiso 1 1 calc R . .
C6 C 0.0355(3) 0.2962(3) 0.2079(2) 0.0681(14) Uani 1 1 d . . .
H6 H 0.0153 0.2711 0.1738 0.082 Uiso 1 1 calc R . .
C7 C 0.0579(3) 0.3859(3) 0.21070(19) 0.0582(12) Uani 1 1 d . . .
H7 H 0.0528 0.4203 0.1783 0.070 Uiso 1 1 calc R . .
C8 C 0.0875(2) 0.4245(3) 0.26117(16) 0.0412(10) Uani 1 1 d . . .
C9 C 0.1110(2) 0.5206(3) 0.26034(17) 0.0415(10) Uani 1 1 d . . .
C10 C 0.1202(3) 0.6693(3) 0.30545(19) 0.0532(12) Uani 1 1 d . . .
H10A H 0.0775 0.7012 0.3143 0.064 Uiso 1 1 calc R . .
H10B H 0.1288 0.6898 0.2691 0.064 Uiso 1 1 calc R . .
C11 C 0.1861(3) 0.6935(3) 0.34828(18) 0.0489(11) Uani 1 1 d . . .
C12 C 0.1785(3) 0.7416(3) 0.3954(2) 0.0693(15) Uani 1 1 d . . .
H12 H 0.1323 0.7583 0.4028 0.083 Uiso 1 1 calc R . .
C13 C 0.2421(4) 0.7646(4) 0.4318(2) 0.0779(17) Uani 1 1 d . . .
H13 H 0.2385 0.7965 0.4643 0.093 Uiso 1 1 calc R . .
C14 C 0.3097(4) 0.7408(3) 0.4201(2) 0.0719(15) Uani 1 1 d . . .
H14 H 0.3525 0.7557 0.4442 0.086 Uiso 1 1 calc R . .
C15 C 0.3120(3) 0.6948(3) 0.3721(2) 0.0639(13) Uani 1 1 d . . .
H15 H 0.3579 0.6795 0.3634 0.077 Uiso 1 1 calc R . .
C16 C 0.2777(2) 0.4324(3) 0.40993(17) 0.0438(10) Uani 1 1 d . . .
H16A H 0.2968 0.3797 0.3933 0.053 Uiso 1 1 calc R . .
H16B H 0.2581 0.4738 0.3803 0.053 Uiso 1 1 calc R . .
C17 C 0.3935(2) 0.5105(3) 0.42640(19) 0.0495(11) Uani 1 1 d . . .
C18 C 0.4074(3) 0.4874(3) 0.3737(2) 0.0577(12) Uani 1 1 d . . .
H18 H 0.3767 0.4468 0.3520 0.069 Uiso 1 1 calc R . .
C19 C 0.4674(3) 0.5247(4) 0.3531(3) 0.0743(16) Uani 1 1 d . . .
H19 H 0.4771 0.5085 0.3180 0.089 Uiso 1 1 calc R . .
C20 C 0.5120(3) 0.5857(4) 0.3854(3) 0.0836(18) Uani 1 1 d . . .
H20 H 0.5525 0.6100 0.3722 0.100 Uiso 1 1 calc R . .
C21 C 0.4968(3) 0.6108(4) 0.4369(3) 0.0730(15) Uani 1 1 d . . .
H21 H 0.5268 0.6532 0.4577 0.088 Uiso 1 1 calc R . .
C22 C 0.4383(2) 0.5748(3) 0.4583(2) 0.0547(12) Uani 1 1 d . . .
C23 C 0.4241(3) 0.6141(4) 0.5130(2) 0.0698(15) Uani 1 1 d . A .
C24 C 0.3624(4) 0.6143(5) 0.5928(3) 0.107(2) Uani 1 1 d . A .
H24A H 0.3329 0.6684 0.5850 0.129 Uiso 1 1 calc R . .
H24B H 0.4091 0.6320 0.6144 0.129 Uiso 1 1 calc R . .
C25 C 0.3253(5) 0.5540(6) 0.6261(3) 0.131(3) Uani 1 1 d D . .
C26 C 0.3578(8) 0.5440(10) 0.6857(4) 0.131(6) Uani 0.594(9) 1 d PDU A 1
C27 C 0.3368(11) 0.4731(12) 0.7196(6) 0.176(8) Uani 0.594(9) 1 d PDU A 1
C28 C 0.2832(10) 0.4130(13) 0.6921(6) 0.178(8) Uani 0.594(9) 1 d PDU A 1
C29 C 0.2550(6) 0.4297(8) 0.6344(4) 0.156(4) Uani 1 1 d D . .
C30 C 0.1857(2) 0.4896(3) 0.46550(18) 0.0472(11) Uani 1 1 d . . .
H30A H 0.2254 0.5252 0.4859 0.057 Uiso 1 1 calc R . .
H30B H 0.1616 0.5256 0.4345 0.057 Uiso 1 1 calc R . .
C31 C 0.1082(3) 0.5379(3) 0.53016(19) 0.0551(12) Uani 1 1 d . . .
C32 C 0.1273(3) 0.6264(3) 0.5214(2) 0.0721(15) Uani 1 1 d . . .
H32 H 0.1582 0.6388 0.4956 0.086 Uiso 1 1 calc R . .
C33 C 0.1020(4) 0.6956(4) 0.5495(3) 0.100(2) Uani 1 1 d . . .
H33 H 0.1158 0.7545 0.5429 0.120 Uiso 1 1 calc R . .
C34 C 0.0559(4) 0.6790(5) 0.5879(3) 0.108(2) Uani 1 1 d . . .
H34 H 0.0387 0.7262 0.6076 0.130 Uiso 1 1 calc R . .
C35 C 0.0357(3) 0.5919(5) 0.5966(3) 0.091(2) Uani 1 1 d . . .
H35 H 0.0043 0.5810 0.6223 0.110 Uiso 1 1 calc R . .
C36 C 0.0604(3) 0.5188(3) 0.5684(2) 0.0591(13) Uani 1 1 d . . .
C37 C 0.0335(3) 0.4288(4) 0.5829(2) 0.0677(15) Uani 1 1 d . . .
C38 C 0.0317(4) 0.2662(4) 0.5771(3) 0.098(2) Uani 1 1 d . . .
H38A H -0.0206 0.2631 0.5632 0.118 Uiso 1 1 calc R B 4
H38B H 0.0381 0.2618 0.6174 0.118 Uiso 1 1 calc R B 4
C39 C 0.0672(4) 0.1891(5) 0.5557(3) 0.098(2) Uani 1 1 d D C 4
C40 C 0.073(2) 0.1045(13) 0.5844(12) 0.142(11) Uani 0.43(2) 1 d PDU D 1
C41 C 0.122(2) 0.0341(16) 0.5722(16) 0.201(12) Uani 0.43(2) 1 d PDU D 1
C42 C 0.161(2) 0.0422(19) 0.5270(18) 0.189(16) Uani 0.43(2) 1 d PDU D 1
C43 C 0.1482(5) 0.1280(6) 0.5003(4) 0.125(3) Uani 1 1 d D C 4
C44 C 0.2487(2) 0.3425(3) 0.49129(16) 0.0432(10) Uani 1 1 d . . .
H44A H 0.2845 0.3745 0.5179 0.052 Uiso 1 1 calc R . .
H44B H 0.2099 0.3204 0.5105 0.052 Uiso 1 1 calc R . .
C45 C 0.3330(2) 0.2184(3) 0.50071(17) 0.0436(10) Uani 1 1 d . . .
C46 C 0.3359(3) 0.2099(3) 0.55769(19) 0.0596(13) Uani 1 1 d . . .
H46 H 0.3012 0.2389 0.5755 0.071 Uiso 1 1 calc R . .
C47 C 0.3906(3) 0.1579(4) 0.5883(2) 0.0692(15) Uani 1 1 d . . .
H47 H 0.3923 0.1517 0.6267 0.083 Uiso 1 1 calc R . .
C48 C 0.4422(3) 0.1156(4) 0.5627(2) 0.0762(16) Uani 1 1 d . . .
H48 H 0.4789 0.0808 0.5834 0.091 Uiso 1 1 calc R . .
C49 C 0.4394(3) 0.1248(3) 0.5063(2) 0.0649(14) Uani 1 1 d . . .
H49 H 0.4750 0.0969 0.4889 0.078 Uiso 1 1 calc R . .
C50 C 0.3845(2) 0.1750(3) 0.47456(17) 0.0455(10) Uani 1 1 d . . .
C51 C 0.3819(2) 0.1864(3) 0.41292(18) 0.0450(10) Uani 1 1 d . . .
C52 C 0.4515(3) 0.2422(4) 0.3417(2) 0.0672(14) Uani 1 1 d . . .
H52A H 0.4587 0.3061 0.3358 0.081 Uiso 1 1 calc R . .
H52B H 0.4077 0.2237 0.3165 0.081 Uiso 1 1 calc R . .
C53 C 0.5149(3) 0.1929(4) 0.3271(3) 0.0778(16) Uani 1 1 d . . .
C54 C 0.5489(5) 0.1248(5) 0.3577(4) 0.165(4) Uani 1 1 d . . .
H54 H 0.5322 0.1082 0.3905 0.198 Uiso 1 1 calc R . .
C55 C 0.6075(7) 0.0791(8) 0.3422(7) 0.250(8) Uani 1 1 d . . .
H55 H 0.6311 0.0327 0.3638 0.300 Uiso 1 1 calc R . .
C56 C 0.6288(8) 0.1054(10) 0.2940(6) 0.230(7) Uani 1 1 d . . .
H56 H 0.6671 0.0755 0.2809 0.276 Uiso 1 1 calc R . .
C57 C 0.5941(6) 0.1764(10) 0.2642(5) 0.191(5) Uani 1 1 d . . .
H57 H 0.6096 0.1932 0.2310 0.229 Uiso 1 1 calc R . .
C26A C 0.2726(15) 0.6163(18) 0.6585(10) 0.178(11) Uani 0.406(9) 1 d PDU A 2
C27A C 0.2153(16) 0.572(2) 0.6781(11) 0.177(11) Uani 0.406(9) 1 d PDU A 2
C28A C 0.2081(14) 0.4804(19) 0.6647(10) 0.160(11) Uani 0.406(9) 1 d PDU A 2
C40A C 0.0216(14) 0.1084(14) 0.5596(12) 0.165(10) Uani 0.57(2) 1 d PDU D 2
C41A C 0.0499(18) 0.0361(13) 0.5288(12) 0.195(11) Uani 0.57(2) 1 d PDU D 2
C42A C 0.1144(19) 0.0446(12) 0.5041(13) 0.186(13) Uani 0.57(2) 1 d PDU D 2
N1 N 0.10404(19) 0.5735(2) 0.30242(14) 0.0452(9) Uani 1 1 d . . .
H1 H 0.0886 0.5494 0.3307 0.054 Uiso 1 1 calc R . .
N2 N 0.2520(2) 0.6699(2) 0.33663(16) 0.0541(10) Uani 1 1 d . . .
N3 N 0.3756(3) 0.5760(3) 0.54078(18) 0.0721(12) Uani 1 1 d . . .
H3 H 0.3522 0.5284 0.5277 0.087 Uiso 1 1 calc R A .
N4 N 0.2889(3) 0.4847(4) 0.6039(2) 0.1001(17) Uani 1 1 d D A .
N5 N 0.0586(2) 0.3526(3) 0.56238(19) 0.0728(13) Uani 1 1 d . C .
H5A H 0.0909 0.3556 0.5404 0.087 Uiso 1 1 calc R . .
N6 N 0.1135(3) 0.1986(3) 0.5199(2) 0.0893(15) Uani 1 1 d . C 4
H6A H 0.1220 0.2519 0.5085 0.107 Uiso 1 1 calc R C 4
N7 N 0.4394(2) 0.2287(3) 0.39827(16) 0.0592(10) Uani 1 1 d . . .
H7A H 0.4719 0.2496 0.4246 0.071 Uiso 1 1 calc R . .
N8 N 0.5374(3) 0.2235(5) 0.2813(2) 0.119(2) Uani 1 1 d . . .
N9 N 0.3369(3) -0.0413(2) 0.43535(17) 0.0604(11) Uani 1 1 d . . .
N10 N 0.2378(2) -0.1075(3) 0.25466(17) 0.0541(10) Uani 1 1 d . . .
N11 N 0.1237(3) 0.0563(3) 0.3543(2) 0.0751(14) Uani 1 1 d . . .
O1 O 0.13124(15) 0.40932(17) 0.35792(11) 0.0418(7) Uani 1 1 d . . .
O2 O 0.13412(16) 0.55073(18) 0.21764(12) 0.0488(7) Uani 1 1 d . . .
O3 O 0.33545(16) 0.47558(19) 0.44822(12) 0.0513(8) Uani 1 1 d . . .
O4 O 0.4570(3) 0.6830(3) 0.53054(19) 0.1131(16) Uani 1 1 d . . .
O5 O 0.13366(16) 0.46714(18) 0.50177(12) 0.0511(8) Uani 1 1 d . . .
O6 O -0.0129(2) 0.4220(3) 0.61384(18) 0.1003(14) Uani 1 1 d . . .
O7 O 0.28302(16) 0.26911(19) 0.46700(11) 0.0522(8) Uani 1 1 d . . .
O8 O 0.33035(16) 0.15741(18) 0.37795(12) 0.0477(7) Uani 1 1 d . . .
O9 O 0.17230(18) 0.1136(2) 0.37097(13) 0.0594(8) Uani 1 1 d . . .
O10 O 0.0600(2) 0.0658(3) 0.3608(2) 0.1213(18) Uani 1 1 d . . .
O11 O 0.1441(2) -0.0113(3) 0.32910(18) 0.0797(11) Uani 1 1 d . . .
O12 O 0.2691(2) -0.0195(2) 0.42530(14) 0.0656(9) Uani 1 1 d . . .
O13 O 0.3648(2) -0.0720(2) 0.48044(15) 0.0792(11) Uani 1 1 d . . .
O14 O 0.37285(18) -0.0281(2) 0.39595(13) 0.0600(9) Uani 1 1 d . . .
O15 O 0.26689(17) -0.11952(19) 0.30477(14) 0.0565(8) Uani 1 1 d . . .
O16 O 0.2220(2) -0.1693(2) 0.22143(15) 0.0782(11) Uani 1 1 d . . .
O17 O 0.22622(19) -0.02708(18) 0.23929(13) 0.0584(9) Uani 1 1 d . . .
O18 O 0.2240(2) 0.1493(3) 0.27027(17) 0.0518(9) Uani 1 1 d . . .
O19 O 0.4993(5) 0.6239(6) 0.7943(4) 0.247(4) Uani 1 1 d . . .
H1W H 0.229(2) 0.147(3) 0.240(2) 0.050(16) Uiso 1 1 d . . .
H2W H 0.218(3) 0.197(4) 0.276(2) 0.08(2) Uiso 1 1 d . . .
H43 H 0.176(3) 0.141(4) 0.476(2) 0.11(2) Uiso 1 1 d D . .
H29 H 0.230(3) 0.396(3) 0.614(2) 0.09(2) Uiso 1 1 d 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
_geom_angle_publ_flag
O8 Er1 O2 80.61(10) . 2_545 ?
O8 Er1 O18 81.96(13) . . ?
O2 Er1 O18 80.19(12) 2_545 . ?
O8 Er1 O12 84.09(11) . . ?
O2 Er1 O12 129.97(11) 2_545 . ?
O18 Er1 O12 143.78(14) . . ?
O8 Er1 O11 129.77(12) . . ?
O2 Er1 O11 144.86(13) 2_545 . ?
O18 Er1 O11 86.71(13) . . ?
O12 Er1 O11 76.98(13) . . ?
O8 Er1 O15 150.45(10) . . ?
O2 Er1 O15 85.48(10) 2_545 . ?
O18 Er1 O15 121.23(13) . . ?
O12 Er1 O15 85.13(11) . . ?
O11 Er1 O15 73.73(12) . . ?
O8 Er1 O9 77.74(11) . . ?
O2 Er1 O9 147.21(10) 2_545 . ?
O18 Er1 O9 72.67(13) . . ?
O12 Er1 O9 71.77(11) . . ?
O11 Er1 O9 52.24(12) . . ?
O15 Er1 O9 124.28(11) . . ?
O8 Er1 O14 74.81(10) . . ?
O2 Er1 O14 77.59(11) 2_545 . ?
O18 Er1 O14 150.03(12) . . ?
O12 Er1 O14 52.42(11) . . ?
O11 Er1 O14 122.75(13) . . ?
O15 Er1 O14 76.81(10) . . ?
O9 Er1 O14 119.20(11) . . ?
O8 Er1 O17 144.01(10) . . ?
O2 Er1 O17 73.55(11) 2_545 . ?
O18 Er1 O17 69.43(12) . . ?
O12 Er1 O17 131.81(11) . . ?
O11 Er1 O17 71.33(13) . . ?
O15 Er1 O17 51.85(10) . . ?
O9 Er1 O17 112.16(11) . . ?
O14 Er1 O17 121.87(10) . . ?
O8 Er1 N11 103.75(13) . . ?
O2 Er1 N11 156.81(13) 2_545 . ?
O18 Er1 N11 77.95(13) . . ?
O12 Er1 N11 73.19(13) . . ?
O11 Er1 N11 26.20(12) . . ?
O15 Er1 N11 99.30(13) . . ?
O9 Er1 N11 26.05(11) . . ?
O14 Er1 N11 125.59(13) . . ?
O17 Er1 N11 91.49(14) . . ?
O8 Er1 N9 77.71(11) . . ?
O2 Er1 N9 103.65(12) 2_545 . ?
O18 Er1 N9 158.31(13) . . ?
O12 Er1 N9 26.34(12) . . ?
O11 Er1 N9 100.49(14) . . ?
O15 Er1 N9 80.46(11) . . ?
O9 Er1 N9 95.48(12) . . ?
O14 Er1 N9 26.10(11) . . ?
O17 Er1 N9 132.24(10) . . ?
N11 Er1 N9 99.52(14) . . ?
O8 Er1 N10 159.73(10) . . ?
O2 Er1 N10 79.14(10) 2_545 . ?
O18 Er1 N10 95.30(14) . . ?
O12 Er1 N10 108.54(12) . . ?
O11 Er1 N10 69.74(13) . . ?
O15 Er1 N10 25.93(10) . . ?
O9 Er1 N10 120.78(11) . . ?
O14 Er1 N10 99.95(11) . . ?
O17 Er1 N10 25.94(9) . . ?
N11 Er1 N10 95.23(14) . . ?
N9 Er1 N10 106.38(11) . . ?
C30 C1 C44 110.6(3) . . ?
C30 C1 C2 112.4(3) . . ?
C44 C1 C2 108.0(3) . . ?
C30 C1 C16 108.2(3) . . ?
C44 C1 C16 110.1(3) . . ?
C2 C1 C16 107.5(3) . . ?
O1 C2 C1 107.8(3) . . ?
O1 C3 C4 123.3(4) . . ?
O1 C3 C8 116.9(3) . . ?
C4 C3 C8 119.8(4) . . ?
C3 C4 C5 120.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C5 C6 C7 120.0(4) . . ?
C8 C7 C6 120.8(4) . . ?
C7 C8 C3 118.8(4) . . ?
C7 C8 C9 117.3(4) . . ?
C3 C8 C9 123.8(4) . . ?
O2 C9 N1 121.0(4) . . ?
O2 C9 C8 119.1(4) . . ?
N1 C9 C8 119.9(4) . . ?
N1 C10 C11 113.8(4) . . ?
N2 C11 C12 121.8(5) . . ?
N2 C11 C10 116.8(4) . . ?
C12 C11 C10 121.3(5) . . ?
C11 C12 C13 118.0(5) . . ?
C14 C13 C12 120.5(5) . . ?
C15 C14 C13 117.5(5) . . ?
N2 C15 C14 123.7(5) . . ?
O3 C16 C1 107.5(3) . . ?
O3 C17 C18 122.3(4) . . ?
O3 C17 C22 118.0(4) . . ?
C18 C17 C22 119.7(4) . . ?
C17 C18 C19 120.4(5) . . ?
C20 C19 C18 119.3(6) . . ?
C21 C20 C19 120.4(5) . . ?
C20 C21 C22 121.5(5) . . ?
C21 C22 C17 118.7(5) . . ?
C21 C22 C23 116.0(5) . . ?
C17 C22 C23 125.1(4) . . ?
O4 C23 N3 121.0(6) . . ?
O4 C23 C22 118.7(6) . . ?
N3 C23 C22 120.4(5) . . ?
N3 C24 C25 113.9(6) . . ?
N4 C25 C24 121.2(7) . . ?
N4 C25 C26 115.3(9) . . ?
C24 C25 C26 117.0(9) . . ?
N4 C25 C26A 109.9(11) . . ?
C24 C25 C26A 106.8(12) . . ?
C26 C25 C26A 76.4(11) . . ?
C27 C26 C25 122.1(13) . . ?
C28 C27 C26 115.2(15) . . ?
C27 C28 C29 117.9(14) . . ?
N4 C29 C28A 109.9(14) . . ?
N4 C29 C28 121.5(11) . . ?
C28A C29 C28 75.2(13) . . ?
O5 C30 C1 110.6(3) . . ?
O5 C31 C32 122.1(4) . . ?
O5 C31 C36 118.3(4) . . ?
C32 C31 C36 119.5(4) . . ?
C33 C32 C31 121.8(5) . . ?
C32 C33 C34 120.1(6) . . ?
C35 C34 C33 118.9(5) . . ?
C34 C35 C36 122.8(6) . . ?
C35 C36 C31 116.9(5) . . ?
C35 C36 C37 115.9(5) . . ?
C31 C36 C37 127.2(4) . . ?
O6 C37 N5 118.1(5) . . ?
O6 C37 C36 120.6(5) . . ?
N5 C37 C36 121.3(4) . . ?
N5 C38 C39 114.9(5) . . ?
N6 C39 C38 121.7(6) . . ?
C42 C41 C40 121(2) . . ?
O7 C44 C1 106.5(3) . . ?
O7 C45 C46 124.7(4) . . ?
O7 C45 C50 115.5(4) . . ?
C46 C45 C50 119.8(4) . . ?
C45 C46 C47 119.8(5) . . ?
C48 C47 C46 120.6(5) . . ?
C49 C48 C47 119.4(5) . . ?
C48 C49 C50 121.2(5) . . ?
C45 C50 C49 119.2(4) . . ?
C45 C50 C51 119.3(4) . . ?
C49 C50 C51 121.4(4) . . ?
O8 C51 N7 122.4(4) . . ?
O8 C51 C50 122.8(4) . . ?
N7 C51 C50 114.9(4) . . ?
N7 C52 C53 114.2(5) . . ?
N8 C53 C54 122.6(6) . . ?
N8 C53 C52 113.4(6) . . ?
C54 C53 C52 124.0(6) . . ?
C53 C54 C55 122.3(9) . . ?
C56 C55 C54 116.4(11) . . ?
C55 C56 C57 120.0(11) . . ?
N8 C57 C56 122.9(10) . . ?
C27A C26A C25 116(2) . . ?
C26A C27A C28A 115(3) . . ?
C27A C28A C29 126(2) . . ?
C42A C41A C40A 123.0(16) . . ?
C9 N1 C10 125.6(4) . . ?
C11 N2 C15 118.4(4) . . ?
C23 N3 C24 119.8(5) . . ?
C25 N4 C29 121.1(7) . . ?
C37 N5 C38 120.3(4) . . ?
C39 N6 C43 122.8(6) . . ?
C51 N7 C52 125.0(4) . . ?
C53 N8 C57 115.6(8) . . ?
O13 N9 O14 122.6(5) . . ?
O13 N9 O12 121.8(5) . . ?
O14 N9 O12 115.6(4) . . ?
O13 N9 Er1 177.4(3) . . ?
O14 N9 Er1 58.6(2) . . ?
O12 N9 Er1 57.1(2) . . ?
O16 N10 O17 120.2(4) . . ?
O16 N10 O15 123.3(4) . . ?
O17 N10 O15 116.5(4) . . ?
O16 N10 Er1 178.3(3) . . ?
O17 N10 Er1 59.3(2) . . ?
O15 N10 Er1 57.3(2) . . ?
O10 N11 O9 122.2(5) . . ?
O10 N11 O11 121.5(5) . . ?
O9 N11 O11 116.3(4) . . ?
O10 N11 Er1 176.6(4) . . ?
O9 N11 Er1 58.4(2) . . ?
O11 N11 Er1 57.9(2) . . ?
C3 O1 C2 118.0(3) . . ?
C9 O2 Er1 142.2(3) . 2 ?
C17 O3 C16 117.3(3) . . ?
C31 O5 C30 116.2(3) . . ?
C45 O7 C44 118.3(3) . . ?
C51 O8 Er1 149.1(3) . . ?
N11 O9 Er1 95.6(3) . . ?
N11 O11 Er1 95.9(3) . . ?
N9 O12 Er1 96.6(3) . . ?
N9 O14 Er1 95.3(3) . . ?
N10 O15 Er1 96.8(2) . . ?
N10 O17 Er1 94.8(2) . . ?
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
Er1 O8 2.281(3) . ?
Er1 O2 2.302(3) 2_545 ?
Er1 O18 2.305(3) . ?
Er1 O12 2.412(3) . ?
Er1 O11 2.421(4) . ?
Er1 O15 2.426(3) . ?
Er1 O9 2.432(3) . ?
Er1 O14 2.446(3) . ?
Er1 O17 2.470(3) . ?
Er1 N11 2.842(5) . ?
Er1 N9 2.855(4) . ?
Er1 N10 2.863(4) . ?
C1 C30 1.521(5) . ?
C1 C44 1.524(5) . ?
C1 C2 1.531(5) . ?
C1 C16 1.535(5) . ?
C2 O1 1.438(4) . ?
C3 O1 1.362(4) . ?
C3 C4 1.379(5) . ?
C3 C8 1.416(5) . ?
C4 C5 1.388(6) . ?
C5 C6 1.376(7) . ?
C6 C7 1.390(6) . ?
C7 C8 1.383(6) . ?
C8 C9 1.489(6) . ?
C9 O2 1.263(5) . ?
C9 N1 1.310(5) . ?
C10 N1 1.450(5) . ?
C10 C11 1.510(6) . ?
C11 N2 1.337(6) . ?
C11 C12 1.373(6) . ?
C12 C13 1.391(7) . ?
C13 C14 1.365(8) . ?
C14 C15 1.356(7) . ?
C15 N2 1.340(6) . ?
C16 O3 1.446(5) . ?
C17 O3 1.367(5) . ?
C17 C18 1.386(6) . ?
C17 C22 1.409(6) . ?
C18 C19 1.396(6) . ?
C19 C20 1.378(8) . ?
C20 C21 1.374(8) . ?
C21 C22 1.376(7) . ?
C22 C23 1.511(7) . ?
C23 O4 1.228(6) . ?
C23 N3 1.327(7) . ?
C24 N3 1.440(7) . ?
C24 C25 1.446(9) . ?
C25 N4 1.296(8) . ?
C25 C26 1.483(11) . ?
C25 C26A 1.63(2) . ?
C26 C27 1.426(12) . ?
C27 C28 1.415(12) . ?
C28 C29 1.434(12) . ?
C29 N4 1.322(10) . ?
C29 C28A 1.432(16) . ?
C30 O5 1.440(5) . ?
C31 O5 1.377(5) . ?
C31 C32 1.383(6) . ?
C31 C36 1.407(6) . ?
C32 C33 1.354(7) . ?
C33 C34 1.379(8) . ?
C34 C35 1.369(8) . ?
C35 C36 1.395(7) . ?
C36 C37 1.484(7) . ?
C37 O6 1.227(5) . ?
C37 N5 1.346(6) . ?
C38 N5 1.438(6) . ?
C38 C39 1.452(8) . ?
C39 N6 1.318(7) . ?
C40 C41 1.445(17) . ?
C41 C42 1.410(19) . ?
C43 N6 1.351(8) . ?
C44 O7 1.430(4) . ?
C45 O7 1.356(5) . ?
C45 C46 1.381(6) . ?
C45 C50 1.381(6) . ?
C46 C47 1.388(6) . ?
C47 C48 1.367(7) . ?
C48 C49 1.367(7) . ?
C49 C50 1.386(6) . ?
C50 C51 1.498(6) . ?
C51 O8 1.245(5) . ?
C51 N7 1.326(5) . ?
C52 N7 1.440(6) . ?
C52 C53 1.467(7) . ?
C53 N8 1.327(7) . ?
C53 C54 1.346(9) . ?
C54 C55 1.377(11) . ?
C55 C56 1.350(14) . ?
C56 C57 1.375(14) . ?
C57 N8 1.373(11) . ?
C26A C27A 1.388(18) . ?
C27A C28A 1.399(18) . ?
C40A C41A 1.449(17) . ?
C41A C42A 1.419(17) . ?
N9 O13 1.221(5) . ?
N9 O14 1.261(5) . ?
N9 O12 1.275(5) . ?
N10 O16 1.224(4) . ?
N10 O17 1.257(4) . ?
N10 O15 1.261(5) . ?
N11 O10 1.215(5) . ?
N11 O9 1.254(5) . ?
N11 O11 1.262(5) . ?
O2 Er1 2.302(3) 2 ?
