#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005631.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_7005631
loop_
_publ_author_name
'Lipstman, Sophia'
'Muniappan, Sankar'
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 Framework coordination polymers of tetra(4-carboxyphenyl)porphyrin and
 lanthanide ions in crystalline solids.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3273
_journal_page_last               3281
_journal_paper_doi               10.1039/b703698a
_journal_year                    2007
_chemical_formula_moiety         'C48 H31 Er N4 O10'
_chemical_formula_sum            'C48 H31 Er N4 O10'
_chemical_formula_weight         991.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.6993(9)
_cell_angle_beta                 96.4107(9)
_cell_angle_gamma                101.9196(16)
_cell_formula_units_Z            2
_cell_length_a                   8.8318(2)
_cell_length_b                   15.8540(3)
_cell_length_c                   19.1824(5)
_cell_measurement_reflns_used    9456
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.38
_cell_volume                     2560.39(10)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF-96
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28212
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                9248
_reflns_number_total             12209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703698a.txt
_cod_data_source_block           Compound-10
_cod_database_code               7005631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.16778(2) -0.056046(13) -0.028978(11) 0.02215(8) Uani 1 1 d . . .
C1 C -0.3965(6) -0.6036(3) 0.4846(3) 0.0281(10) Uani 1 1 d . . .
C2 C -0.5238(6) -0.6787(3) 0.4570(3) 0.0332(11) Uani 1 1 d . . .
H2 H -0.5776 -0.7171 0.4839 0.040 Uiso 1 1 calc R . .
C3 C -0.5528(6) -0.6844(3) 0.3846(3) 0.0314(11) Uani 1 1 d . . .
H3 H -0.6282 -0.7290 0.3518 0.038 Uiso 1 1 calc R . .
C4 C -0.4502(5) -0.6116(3) 0.3668(3) 0.0255(10) Uani 1 1 d . . .
C5 C -0.4353(5) -0.5961(3) 0.2986(3) 0.0263(10) Uani 1 1 d . . .
C6 C -0.3418(5) -0.5199(3) 0.2818(3) 0.0271(10) Uani 1 1 d . . .
C7 C -0.3412(6) -0.5013(3) 0.2113(3) 0.0327(11) Uani 1 1 d . . .
H7 H -0.3941 -0.5394 0.1679 0.039 Uiso 1 1 calc R . .
C8 C -0.2510(6) -0.4193(3) 0.2181(3) 0.0306(11) Uani 1 1 d . . .
H8 H -0.2296 -0.3888 0.1805 0.037 Uiso 1 1 calc R . .
C9 C -0.1936(5) -0.3870(3) 0.2931(2) 0.0243(9) Uani 1 1 d . . .
C10 C -0.1051(5) -0.3015(3) 0.3232(2) 0.0247(9) Uani 1 1 d . . .
C11 C -0.0522(6) -0.2693(3) 0.3959(3) 0.0273(10) Uani 1 1 d . . .
C12 C 0.0338(6) -0.1813(3) 0.4274(3) 0.0315(11) Uani 1 1 d . . .
H12 H 0.0605 -0.1344 0.4027 0.038 Uiso 1 1 calc R . .
C13 C 0.0700(6) -0.1773(3) 0.4987(3) 0.0348(11) Uani 1 1 d . . .
H13 H 0.1256 -0.1270 0.5332 0.042 Uiso 1 1 calc R . .
C14 C 0.0088(6) -0.2632(3) 0.5123(2) 0.0284(10) Uani 1 1 d . . .
C15 C 0.0264(5) -0.2887(3) 0.5786(2) 0.0260(10) Uani 1 1 d . . .
C16 C -0.0420(6) -0.3724(3) 0.5910(3) 0.0269(10) Uani 1 1 d . . .
C17 C -0.0055(6) -0.4031(3) 0.6560(3) 0.0313(11) Uani 1 1 d . . .
H17 H 0.0707 -0.3720 0.6959 0.038 Uiso 1 1 calc R . .
C18 C -0.0978(6) -0.4834(3) 0.6504(3) 0.0327(11) Uani 1 1 d . . .
H18 H -0.0988 -0.5198 0.6850 0.039 Uiso 1 1 calc R . .
C19 C -0.1965(6) -0.5037(3) 0.5806(2) 0.0269(10) Uani 1 1 d . . .
C20 C -0.3165(6) -0.5797(3) 0.5547(3) 0.0284(10) Uani 1 1 d . . .
N21 N -0.3585(5) -0.5626(2) 0.4292(2) 0.0268(8) Uani 1 1 d . . .
H21 H -0.2875 -0.5135 0.4329 0.032 Uiso 0.50 1 calc PR . .
N22 N -0.2499(4) -0.4499(2) 0.3307(2) 0.0246(8) Uani 1 1 d . . .
H22 H -0.2307 -0.4461 0.3772 0.030 Uiso 0.50 1 calc PR . .
N23 N -0.0671(4) -0.3175(2) 0.4489(2) 0.0256(8) Uani 1 1 d . . .
H23 H -0.1163 -0.3730 0.4433 0.031 Uiso 0.50 1 calc PR . .
N24 N -0.1537(4) -0.4358(2) 0.5456(2) 0.0258(8) Uani 1 1 d . . .
H24 H -0.1918 -0.4337 0.5017 0.031 Uiso 0.50 1 calc PR . .
C25 C -0.5216(5) -0.6654(3) 0.2362(3) 0.0268(10) Uani 1 1 d . . .
C26 C -0.6857(6) -0.6870(3) 0.2194(3) 0.0316(11) Uani 1 1 d . . .
H26 H -0.7451 -0.6542 0.2468 0.038 Uiso 1 1 calc R . .
C27 C -0.7616(5) -0.7548(3) 0.1640(3) 0.0267(10) Uani 1 1 d . . .
H27 H -0.8727 -0.7689 0.1536 0.032 Uiso 1 1 calc R . .
C28 C -0.6754(5) -0.8027(3) 0.1230(2) 0.0239(9) Uani 1 1 d . . .
C29 C -0.5124(5) -0.7805(3) 0.1378(2) 0.0256(10) Uani 1 1 d . . .
H29 H -0.4533 -0.8120 0.1092 0.031 Uiso 1 1 calc R . .
C30 C -0.4366(5) -0.7131(3) 0.1936(3) 0.0292(10) Uani 1 1 d . . .
H30 H -0.3255 -0.6988 0.2034 0.035 Uiso 1 1 calc R . .
C31 C -0.7546(5) -0.8808(3) 0.0659(3) 0.0248(9) Uani 1 1 d . . .
O32 O -0.9006(3) -0.9056(2) 0.05449(17) 0.0274(7) Uani 1 1 d . . .
O33 O -0.6714(3) -0.9221(2) 0.03051(17) 0.0264(7) Uani 1 1 d . . .
C34 C -0.0706(5) -0.2403(3) 0.2722(2) 0.0252(10) Uani 1 1 d . . .
C35 C 0.0396(6) -0.2494(3) 0.2270(3) 0.0290(10) Uani 1 1 d . . .
H35 H 0.0975 -0.2932 0.2299 0.035 Uiso 1 1 calc R . .
C36 C 0.0664(5) -0.1956(3) 0.1778(3) 0.0282(10) Uani 1 1 d . . .
H36 H 0.1442 -0.2016 0.1480 0.034 Uiso 1 1 calc R . .
C37 C -0.0211(5) -0.1322(3) 0.1718(2) 0.0245(9) Uani 1 1 d . . .
C38 C -0.1298(6) -0.1217(3) 0.2177(3) 0.0336(11) Uani 1 1 d . . .
H38 H -0.1888 -0.0784 0.2143 0.040 Uiso 1 1 calc R . .
C39 C -0.1527(6) -0.1743(3) 0.2685(3) 0.0333(11) Uani 1 1 d . . .
H39 H -0.2244 -0.1652 0.3009 0.040 Uiso 1 1 calc R . .
C40 C -0.0036(5) -0.0797(3) 0.1142(2) 0.0243(9) Uani 1 1 d . . .
O41 O -0.0996(4) -0.0325(2) 0.10494(17) 0.0277(7) Uani 1 1 d . . .
O42 O 0.1058(3) -0.0863(2) 0.07769(17) 0.0269(7) Uani 1 1 d . . .
C43 C 0.1168(6) -0.2226(3) 0.6417(2) 0.0271(10) Uani 1 1 d . . .
C44 C 0.2748(6) -0.1819(3) 0.6451(3) 0.0321(11) Uani 1 1 d . . .
H44 H 0.3266 -0.1953 0.6052 0.039 Uiso 1 1 calc R . .
C45 C 0.3568(6) -0.1225(3) 0.7054(3) 0.0312(11) Uani 1 1 d . . .
H45 H 0.4631 -0.0945 0.7060 0.037 Uiso 1 1 calc R . .
C46 C 0.2853(5) -0.1034(3) 0.7648(2) 0.0244(9) Uani 1 1 d . . .
C47 C 0.1281(5) -0.1431(3) 0.7617(3) 0.0331(11) Uani 1 1 d . . .
H47 H 0.0772 -0.1306 0.8021 0.040 Uiso 1 1 calc R . .
C48 C 0.0454(6) -0.2004(4) 0.7008(3) 0.0371(12) Uani 1 1 d . . .
H48 H -0.0628 -0.2251 0.6993 0.045 Uiso 1 1 calc R . .
C49 C 0.3750(5) -0.0455(3) 0.8321(2) 0.0241(9) Uani 1 1 d . . .
O50 O 0.3295(3) -0.0595(2) 0.89080(16) 0.0242(7) Uani 1 1 d . . .
O51 O 0.4944(4) 0.0130(2) 0.83080(17) 0.0309(7) Uani 1 1 d . . .
C52 C -0.3577(6) -0.6402(3) 0.6052(3) 0.0287(10) Uani 1 1 d . . .
C53 C -0.3972(6) -0.6086(3) 0.6726(3) 0.0334(11) Uani 1 1 d . . .
H53 H -0.4037 -0.5490 0.6850 0.040 Uiso 1 1 calc R . .
C54 C -0.4260(6) -0.6631(3) 0.7200(3) 0.0362(12) Uani 1 1 d . . .
H54 H -0.4500 -0.6406 0.7656 0.043 Uiso 1 1 calc R . .
C55 C -0.4206(6) -0.7512(3) 0.7026(3) 0.0319(11) Uani 1 1 d . . .
C56 C -0.3855(6) -0.7832(3) 0.6358(3) 0.0348(11) Uani 1 1 d . . .
H56 H -0.3833 -0.8434 0.6228 0.042 Uiso 1 1 calc R . .
C57 C -0.3541(6) -0.7280(3) 0.5883(3) 0.0353(12) Uani 1 1 d . . .
H57 H -0.3294 -0.7508 0.5430 0.042 Uiso 1 1 calc R . .
C58 C -0.4440(6) -0.8063(3) 0.7582(3) 0.0317(11) Uani 1 1 d . . .
O59 O -0.4389(5) -0.7765(2) 0.8205(2) 0.0422(9) Uani 1 1 d . . .
O60 O -0.4699(5) -0.8922(2) 0.73210(19) 0.0393(9) Uani 1 1 d . . .
H60 H -0.4893 -0.9201 0.7648 0.059 Uiso 1 1 calc R . .
O61 O 0.3885(3) -0.0927(2) 0.02939(17) 0.0255(7) Uani 1 1 d . . .
H61A H 0.4185 -0.0568 0.0779 0.038 Uiso 1 1 d R . .
H61B H 0.4763 -0.0814 0.0024 0.038 Uiso 1 1 d R . .
O62 O 0.1212(4) -0.2093(2) -0.0659(2) 0.0339(8) Uani 1 1 d . . .
H62A H 0.1704 -0.2226 -0.1075 0.051 Uiso 1 1 d R . .
H62B H 0.1647 -0.2340 -0.0273 0.051 Uiso 1 1 d 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'
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
O50 Er O42 148.35(11) 1_554 . ?
O50 Er O32 125.23(11) 1_554 2_445 ?
O42 Er O32 79.39(11) . 2_445 ?
O50 Er O41 74.48(11) 1_554 2 ?
O42 Er O41 136.12(11) . 2 ?
O32 Er O41 74.14(11) 2_445 2 ?
O50 Er O33 88.10(11) 1_554 1_665 ?
O42 Er O33 89.72(11) . 1_665 ?
O32 Er O33 128.64(11) 2_445 1_665 ?
O41 Er O33 80.61(11) 2 1_665 ?
O50 Er O62 81.68(12) 1_554 . ?
O42 Er O62 85.10(12) . . ?
O32 Er O62 78.43(11) 2_445 . ?
O41 Er O62 121.91(12) 2 . ?
O33 Er O62 150.94(11) 1_665 . ?
O50 Er O61 75.60(11) 1_554 . ?
O42 Er O61 73.34(10) . . ?
O32 Er O61 143.83(11) 2_445 . ?
O41 Er O61 141.74(11) 2 . ?
O33 Er O61 75.10(11) 1_665 . ?
O62 Er O61 76.01(11) . . ?
O50 Er O32 128.01(10) 1_554 1_665 ?
O42 Er O32 70.08(10) . 1_665 ?
O32 Er O32 80.95(11) 2_445 1_665 ?
O41 Er O32 71.66(10) 2 1_665 ?
O33 Er O32 48.55(9) 1_665 1_665 ?
O62 Er O32 150.21(11) . 1_665 ?
O61 Er O32 110.57(10) . 1_665 ?
O50 Er C31 109.81(12) 1_554 1_665 ?
O42 Er C31 76.77(12) . 1_665 ?
O32 Er C31 105.69(12) 2_445 1_665 ?
O41 Er C31 77.54(12) 2 1_665 ?
O33 Er C31 24.05(11) 1_665 1_665 ?
O62 Er C31 160.13(13) . 1_665 ?
O61 Er C31 90.86(11) . 1_665 ?
O32 Er C31 24.79(10) 1_665 1_665 ?
O50 Er Er 141.57(7) 1_554 2 ?
O42 Er Er 69.22(7) . 2 ?
O32 Er Er 45.85(8) 2_445 2 ?
O41 Er Er 67.19(8) 2 2 ?
O33 Er Er 83.26(7) 1_665 2 ?
O62 Er Er 120.92(8) . 2 ?
O61 Er Er 136.49(8) . 2 ?
O32 Er Er 35.10(6) 1_665 2 ?
C31 Er Er 59.85(8) 1_665 2 ?
N21 C1 C20 125.4(4) . . ?
N21 C1 C2 108.4(4) . . ?
C20 C1 C2 126.1(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 108.3(4) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
N21 C4 C5 125.4(4) . . ?
N21 C4 C3 107.9(4) . . ?
C5 C4 C3 126.5(4) . . ?
C4 C5 C6 125.9(4) . . ?
C4 C5 C25 118.2(4) . . ?
C6 C5 C25 115.9(4) . . ?
N22 C6 C5 125.4(4) . . ?
N22 C6 C7 109.7(4) . . ?
C5 C6 C7 124.6(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.3(4) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N22 C9 C10 125.6(4) . . ?
N22 C9 C8 109.2(4) . . ?
C10 C9 C8 125.0(4) . . ?
C11 C10 C9 125.3(4) . . ?
C11 C10 C34 118.3(4) . . ?
C9 C10 C34 116.4(4) . . ?
N23 C11 C10 125.5(4) . . ?
N23 C11 C12 108.8(4) . . ?
C10 C11 C12 125.6(4) . . ?
C13 C12 C11 107.6(4) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N23 C14 C15 125.3(4) . . ?
N23 C14 C13 108.8(4) . . ?
C15 C14 C13 125.9(4) . . ?
C14 C15 C16 124.5(4) . . ?
C14 C15 C43 118.6(4) . . ?
C16 C15 C43 116.8(4) . . ?
N24 C16 C15 126.5(4) . . ?
N24 C16 C17 109.1(4) . . ?
C15 C16 C17 124.5(4) . . ?
C18 C17 C16 108.2(4) . . ?
C18 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
C17 C18 C19 106.4(4) . . ?
C17 C18 H18 126.8 . . ?
C19 C18 H18 126.8 . . ?
N24 C19 C20 126.2(4) . . ?
N24 C19 C18 108.6(4) . . ?
C20 C19 C18 125.3(4) . . ?
C1 C20 C19 124.5(4) . . ?
C1 C20 C52 118.0(4) . . ?
C19 C20 C52 117.5(4) . . ?
C1 N21 C4 108.5(4) . . ?
C1 N21 H21 125.8 . . ?
C4 N21 H21 125.8 . . ?
C6 N22 C9 106.9(4) . . ?
C6 N22 H22 126.6 . . ?
C9 N22 H22 126.6 . . ?
C11 N23 C14 107.5(4) . . ?
C11 N23 H23 126.2 . . ?
C14 N23 H23 126.2 . . ?
C16 N24 C19 107.6(4) . . ?
C16 N24 H24 126.2 . . ?
C19 N24 H24 126.2 . . ?
C30 C25 C26 118.3(4) . . ?
C30 C25 C5 119.0(4) . . ?
C26 C25 C5 122.7(4) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 C31 119.1(4) . . ?
C27 C28 C31 121.2(4) . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.7(4) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
O33 C31 O32 120.7(4) . . ?
O33 C31 C28 118.8(4) . . ?
O32 C31 C28 120.5(4) . . ?
O33 C31 Er 48.7(2) . 1_445 ?
O32 C31 Er 73.1(3) . 1_445 ?
C28 C31 Er 162.7(3) . 1_445 ?
C31 O32 Er 176.2(3) . 2_445 ?
C31 O32 Er 82.1(3) . 1_445 ?
Er O32 Er 99.05(11) 2_445 1_445 ?
C31 O33 Er 107.2(3) . 1_445 ?
C35 C34 C39 119.0(4) . . ?
C35 C34 C10 121.0(4) . . ?
C39 C34 C10 120.0(4) . . ?
C36 C35 C34 121.0(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 C40 120.4(4) . . ?
C36 C37 C40 120.3(4) . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.3(4) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
O41 C40 O42 124.5(4) . . ?
O41 C40 C37 117.7(4) . . ?
O42 C40 C37 117.8(4) . . ?
C40 O41 Er 140.5(3) . 2 ?
C40 O42 Er 137.1(3) . . ?
C48 C43 C44 117.5(4) . . ?
C48 C43 C15 119.9(4) . . ?
C44 C43 C15 122.6(4) . . ?
C45 C44 C43 121.1(5) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 118.6(4) . . ?
C45 C46 C49 121.3(4) . . ?
C47 C46 C49 120.0(4) . . ?
C48 C47 C46 120.7(5) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C43 121.3(5) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
O51 C49 O50 121.6(4) . . ?
O51 C49 C46 120.7(4) . . ?
O50 C49 C46 117.6(4) . . ?
C49 O50 Er 153.5(3) . 1_556 ?
C57 C52 C53 118.0(5) . . ?
C57 C52 C20 121.2(4) . . ?
C53 C52 C20 120.8(4) . . ?
C54 C53 C52 120.5(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.9(5) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 118.9(5) . . ?
C56 C55 C58 122.5(5) . . ?
C54 C55 C58 118.5(4) . . ?
C57 C56 C55 120.3(5) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C52 121.4(5) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?
O59 C58 O60 123.0(5) . . ?
O59 C58 C55 123.6(5) . . ?
O60 C58 C55 113.4(4) . . ?
C58 O60 H60 109.5 . . ?
Er O61 H61A 109.5 . . ?
Er O61 H61B 109.5 . . ?
H61A O61 H61B 109.3 . . ?
Er O62 H62A 109.2 . . ?
Er O62 H62B 109.1 . . ?
H62A O62 H62B 109.9 . . ?
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 O50 2.215(3) 1_554 ?
Er O42 2.278(3) . ?
Er O32 2.286(3) 2_445 ?
Er O41 2.302(3) 2 ?
Er O33 2.324(3) 1_665 ?
Er O62 2.349(3) . ?
Er O61 2.365(3) . ?
Er O32 2.854(3) 1_665 ?
Er C31 2.955(5) 1_665 ?
Er Er 3.9271(4) 2 ?
C1 N21 1.374(6) . ?
C1 C20 1.398(7) . ?
C1 C2 1.437(7) . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.428(7) . ?
C3 H3 0.9500 . ?
C4 N21 1.380(6) . ?
C4 C5 1.386(7) . ?
C5 C6 1.423(7) . ?
C5 C25 1.493(6) . ?
C6 N22 1.369(6) . ?
C6 C7 1.433(7) . ?
C7 C8 1.355(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.438(6) . ?
C8 H8 0.9500 . ?
C9 N22 1.371(6) . ?
C9 C10 1.407(6) . ?
C10 C11 1.393(7) . ?
C10 C34 1.503(6) . ?
C11 N23 1.372(6) . ?
C11 C12 1.436(7) . ?
C12 C13 1.357(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.436(7) . ?
C13 H13 0.9500 . ?
C14 N23 1.379(6) . ?
C14 C15 1.400(6) . ?
C15 C16 1.412(6) . ?
C15 C43 1.487(6) . ?
C16 N24 1.359(6) . ?
C16 C17 1.439(7) . ?
C17 C18 1.343(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.461(7) . ?
C18 H18 0.9500 . ?
C19 N24 1.373(6) . ?
C19 C20 1.404(7) . ?
C20 C52 1.497(7) . ?
N21 H21 0.8800 . ?
N22 H22 0.8800 . ?
N23 H23 0.8800 . ?
N24 H24 0.8800 . ?
C25 C30 1.402(7) . ?
C25 C26 1.405(7) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 C31 1.495(6) . ?
C29 C30 1.377(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O33 1.261(5) . ?
C31 O32 1.251(5) . ?
C31 Er 2.954(5) 1_445 ?
O32 Er 2.286(3) 2_445 ?
O32 Er 2.853(3) 1_445 ?
O33 Er 2.324(3) 1_445 ?
C34 C35 1.386(7) . ?
C34 C39 1.397(6) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(6) . ?
C37 C40 1.493(6) . ?
C38 C39 1.391(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O41 1.258(5) . ?
C40 O42 1.266(5) . ?
O41 Er 2.302(3) 2 ?
C43 C48 1.387(7) . ?
C43 C44 1.401(7) . ?
C44 C45 1.383(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(7) . ?
C46 C49 1.486(6) . ?
C47 C48 1.379(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O51 1.258(6) . ?
C49 O50 1.276(5) . ?
O50 Er 2.215(3) 1_556 ?
C52 C57 1.383(7) . ?
C52 C53 1.414(7) . ?
C53 C54 1.366(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(7) . ?
C55 C58 1.494(7) . ?
C56 C57 1.378(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O59 1.202(6) . ?
C58 O60 1.331(6) . ?
O60 H60 0.8400 . ?
O61 H61A 0.9827 . ?
O61 H61B 0.9827 . ?
O62 H62A 0.9635 . ?
O62 H62B 0.9718 . ?
