#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005632.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_7005632
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         'C51 H36 Er N5 O10'
_chemical_formula_sum            'C51 H36 Er N5 O10'
_chemical_formula_weight         1046.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1026(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5175(2)
_cell_length_b                   28.1745(6)
_cell_length_c                   21.4217(5)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      1.73
_cell_volume                     5101.3(2)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ 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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38816
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.866
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+6.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                8274
_reflns_number_total             11698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703698a.txt
_cod_data_source_block           Compound-11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7005632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 1.29497(3) 0.058314(8) 0.006439(10) 0.01317(8) Uani 1 1 d . . .
C1 C 0.6964(6) -0.05535(19) 0.5251(2) 0.0154(10) Uani 1 1 d . . .
C2 C 0.6097(6) -0.0839(2) 0.5661(2) 0.0187(11) Uani 1 1 d . . .
H2 H 0.5882 -0.1170 0.5626 0.022 Uiso 1 1 calc R . .
C3 C 0.5663(6) -0.05414(19) 0.6102(2) 0.0187(11) Uani 1 1 d . . .
H3 H 0.5071 -0.0624 0.6434 0.022 Uiso 1 1 calc R . .
C4 C 0.6252(6) -0.00772(19) 0.5980(2) 0.0170(11) Uani 1 1 d . . .
C5 C 0.6146(6) 0.0328(2) 0.6366(2) 0.0165(11) Uani 1 1 d . . .
C6 C 0.6562(6) 0.07873(19) 0.6201(2) 0.0153(10) Uani 1 1 d . . .
C7 C 0.6592(6) 0.12053(19) 0.6589(2) 0.0187(11) Uani 1 1 d . . .
H7 H 0.6453 0.1213 0.7022 0.022 Uiso 1 1 calc R . .
C8 C 0.6850(6) 0.1581(2) 0.6235(2) 0.0214(12) Uani 1 1 d . . .
H8 H 0.6907 0.1903 0.6367 0.026 Uiso 1 1 calc R . .
C9 C 0.7028(6) 0.14016(19) 0.5607(2) 0.0159(11) Uani 1 1 d . . .
C10 C 0.7191(6) 0.1686(2) 0.5078(2) 0.0190(12) Uani 1 1 d . . .
C11 C 0.7521(6) 0.15069(19) 0.4493(2) 0.0162(11) Uani 1 1 d . . .
C12 C 0.7699(6) 0.17965(19) 0.3947(2) 0.0191(11) Uani 1 1 d . . .
H12 H 0.7523 0.2129 0.3907 0.023 Uiso 1 1 calc R . .
C13 C 0.8164(6) 0.15038(19) 0.3506(2) 0.0160(11) Uani 1 1 d . . .
H13 H 0.8357 0.1593 0.3095 0.019 Uiso 1 1 calc R . .
C14 C 0.8315(6) 0.10328(19) 0.3768(2) 0.0157(11) Uani 1 1 d . . .
C15 C 0.8859(6) 0.06300(19) 0.3477(2) 0.0152(11) Uani 1 1 d . . .
C16 C 0.8894(6) 0.01669(18) 0.3730(2) 0.0148(10) Uani 1 1 d . . .
C17 C 0.9598(6) -0.02460(19) 0.3477(2) 0.0159(11) Uani 1 1 d . . .
H17 H 1.0172 -0.0250 0.3124 0.019 Uiso 1 1 calc R . .
C18 C 0.9298(6) -0.0624(2) 0.3830(2) 0.0176(11) Uani 1 1 d . . .
H18 H 0.9625 -0.0942 0.3773 0.021 Uiso 1 1 calc R . .
C19 C 0.8389(6) -0.04542(19) 0.4307(2) 0.0166(11) Uani 1 1 d . . .
C20 C 0.7723(6) -0.07329(18) 0.4752(2) 0.0147(11) Uani 1 1 d . . .
N21 N 0.6971(5) -0.00938(16) 0.54432(19) 0.0169(9) Uani 1 1 d . . .
H21 H 0.7365 0.0149 0.5256 0.020 Uiso 0.50 1 calc PR . .
N22 N 0.6890(5) 0.09221(16) 0.56132(19) 0.0154(9) Uani 1 1 d . . .
H22 H 0.6992 0.0730 0.5296 0.018 Uiso 0.50 1 calc PR . .
N23 N 0.7878(5) 0.10481(16) 0.43632(18) 0.0153(9) Uani 1 1 d . . .
H23 H 0.7835 0.0804 0.4617 0.018 Uiso 0.50 1 calc PR . .
N24 N 0.8212(5) 0.00297(16) 0.42461(19) 0.0170(9) Uani 1 1 d . . .
H24 H 0.7744 0.0217 0.4495 0.020 Uiso 0.50 1 calc PR . .
C25 C 0.5666(6) 0.02560(18) 0.7005(2) 0.0143(10) Uani 1 1 d . . .
C26 C 0.4527(6) 0.05415(19) 0.7234(2) 0.0187(11) Uani 1 1 d . . .
H26 H 0.3952 0.0763 0.6961 0.022 Uiso 1 1 calc R . .
C27 C 0.4221(6) 0.05078(18) 0.7851(2) 0.0171(11) Uani 1 1 d . . .
H27 H 0.3473 0.0714 0.8004 0.020 Uiso 1 1 calc R . .
C28 C 0.5008(6) 0.01714(19) 0.8246(2) 0.0154(11) Uani 1 1 d . . .
C29 C 0.6053(6) -0.0136(2) 0.8012(2) 0.0201(12) Uani 1 1 d . . .
H29 H 0.6533 -0.0383 0.8270 0.024 Uiso 1 1 calc R . .
C30 C 0.6403(6) -0.0085(2) 0.7403(2) 0.0212(12) Uani 1 1 d . . .
H30 H 0.7165 -0.0289 0.7254 0.025 Uiso 1 1 calc R . .
C31 C 0.4761(6) 0.01510(19) 0.8928(2) 0.0160(11) Uani 1 1 d . . .
O32 O 0.3960(5) 0.04689(14) 0.91406(17) 0.0245(9) Uani 1 1 d . . .
O33 O 0.5380(4) -0.01923(13) 0.92567(16) 0.0193(8) Uani 1 1 d . . .
C34 C 0.6959(6) 0.22037(19) 0.5138(2) 0.0201(12) Uani 1 1 d . . .
C35 C 0.5551(6) 0.2411(2) 0.4813(3) 0.0225(12) Uani 1 1 d . . .
H35 H 0.4807 0.2224 0.4554 0.027 Uiso 1 1 calc R . .
C36 C 0.5308(6) 0.2895(2) 0.4888(3) 0.0240(12) Uani 1 1 d . . .
H36 H 0.4378 0.3039 0.4680 0.029 Uiso 1 1 calc R . .
C37 C 0.6390(6) 0.3171(2) 0.5260(2) 0.0208(12) Uani 1 1 d . . .
C38 C 0.7741(6) 0.2972(2) 0.5558(3) 0.0255(13) Uani 1 1 d . . .
H38 H 0.8504 0.3165 0.5799 0.031 Uiso 1 1 calc R . .
C39 C 0.8001(7) 0.2488(2) 0.5508(3) 0.0217(12) Uani 1 1 d . . .
H39 H 0.8918 0.2350 0.5735 0.026 Uiso 1 1 calc R . .
C40 C 0.6081(7) 0.3700(2) 0.5301(3) 0.0252(13) Uani 1 1 d . . .
O41 O 0.7227(5) 0.39603(14) 0.5498(2) 0.0335(10) Uani 1 1 d . . .
O42 O 0.4690(4) 0.38404(14) 0.51210(18) 0.0256(9) Uani 1 1 d . . .
C43 C 0.9378(6) 0.06925(18) 0.2842(2) 0.0166(11) Uani 1 1 d . . .
C44 C 0.8745(6) 0.0411(2) 0.2344(2) 0.0173(11) Uani 1 1 d . . .
H44 H 0.7938 0.0190 0.2408 0.021 Uiso 1 1 calc R . .
C45 C 0.9252(6) 0.04415(19) 0.1755(2) 0.0170(11) Uani 1 1 d . . .
H45 H 0.8814 0.0239 0.1425 0.020 Uiso 1 1 calc R . .
C46 C 1.0414(6) 0.07729(19) 0.1651(2) 0.0149(10) Uani 1 1 d . . .
C47 C 1.1038(6) 0.10708(19) 0.2137(2) 0.0156(11) Uani 1 1 d . . .
H47 H 1.1801 0.1303 0.2063 0.019 Uiso 1 1 calc R . .
C48 C 1.0544(6) 0.10289(18) 0.2734(2) 0.0148(10) Uani 1 1 d . . .
H48 H 1.0995 0.1227 0.3067 0.018 Uiso 1 1 calc R . .
C49 C 1.1124(6) 0.07665(19) 0.1044(2) 0.0126(10) Uani 1 1 d . . .
O50 O 1.0849(4) 0.04123(13) 0.06764(16) 0.0173(8) Uani 1 1 d . . .
O51 O 1.2125(4) 0.10733(13) 0.09229(15) 0.0177(8) Uani 1 1 d . . .
C52 C 0.7845(6) -0.12610(18) 0.4703(2) 0.0140(10) Uani 1 1 d . . .
C53 C 0.8534(6) -0.1527(2) 0.5222(3) 0.0231(12) Uani 1 1 d . . .
H53 H 0.8933 -0.1370 0.5601 0.028 Uiso 1 1 calc R . .
C54 C 0.8634(7) -0.2017(2) 0.5183(3) 0.0247(12) Uani 1 1 d . . .
H54 H 0.9107 -0.2193 0.5535 0.030 Uiso 1 1 calc R . .
C55 C 0.8041(6) -0.2254(2) 0.4629(2) 0.0209(12) Uani 1 1 d . . .
C56 C 0.7363(6) -0.1996(2) 0.4119(2) 0.0228(12) Uani 1 1 d . . .
H56 H 0.6964 -0.2154 0.3741 0.027 Uiso 1 1 calc R . .
C57 C 0.7259(7) -0.1504(2) 0.4156(2) 0.0223(12) Uani 1 1 d . . .
H57 H 0.6781 -0.1330 0.3802 0.027 Uiso 1 1 calc R . .
C58 C 0.8212(7) -0.2781(2) 0.4612(3) 0.0232(12) Uani 1 1 d . . .
O59 O 0.8703(5) -0.30159(14) 0.50684(18) 0.0275(9) Uani 1 1 d . . .
O60 O 0.7728(5) -0.29680(14) 0.40494(18) 0.0299(10) Uani 1 1 d . . .
H60 H 0.7874 -0.3263 0.4062 0.045 Uiso 1 1 calc R . .
O61 O 1.0914(4) 0.08656(15) -0.05948(17) 0.0266(9) Uani 1 1 d . . .
C62 C 0.9688(7) 0.1110(2) -0.0688(3) 0.0252(13) Uani 1 1 d . . .
H62 H 0.9396 0.1293 -0.0348 0.030 Uiso 1 1 calc R . .
N63 N 0.8781(5) 0.11291(18) -0.1226(2) 0.0266(11) Uani 1 1 d . . .
C64 C 0.9159(9) 0.0852(3) -0.1767(3) 0.057(2) Uani 1 1 d . . .
H64A H 0.9365 0.1068 -0.2106 0.085 Uiso 1 1 calc R . .
H64B H 0.8264 0.0645 -0.1914 0.085 Uiso 1 1 calc R . .
H64C H 1.0100 0.0658 -0.1642 0.085 Uiso 1 1 calc R . .
C65 C 0.7338(8) 0.1414(3) -0.1306(4) 0.052(2) Uani 1 1 d . . .
H65A H 0.6415 0.1203 -0.1364 0.078 Uiso 1 1 calc R . .
H65B H 0.7338 0.1618 -0.1676 0.078 Uiso 1 1 calc R . .
H65C H 0.7290 0.1610 -0.0932 0.078 Uiso 1 1 calc R . .
O66 O 1.2105(4) -0.01766(14) -0.02018(16) 0.0213(9) Uani 1 1 d . . .
H66A H 1.1403 -0.0287 0.0093 0.032 Uiso 1 1 d R . .
H66B H 1.3028 -0.0388 -0.0188 0.032 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
O42 Er O33 87.52(14) 4_665 3_756 ?
O42 Er O61 103.70(15) 4_665 . ?
O33 Er O61 168.64(14) 3_756 . ?
O42 Er O32 80.04(14) 4_665 1_654 ?
O33 Er O32 102.76(13) 3_756 1_654 ?
O61 Er O32 81.30(14) . 1_654 ?
O42 Er O66 152.76(14) 4_665 . ?
O33 Er O66 81.68(13) 3_756 . ?
O61 Er O66 88.88(14) . . ?
O32 Er O66 78.10(13) 1_654 . ?
O42 Er O50 131.66(13) 4_665 . ?
O33 Er O50 90.20(12) 3_756 . ?
O61 Er O50 81.03(13) . . ?
O32 Er O50 146.73(13) 1_654 . ?
O66 Er O50 73.60(12) . . ?
O42 Er O51 78.29(13) 4_665 . ?
O33 Er O51 90.45(12) 3_756 . ?
O61 Er O51 90.09(13) . . ?
O32 Er O51 154.04(13) 1_654 . ?
O66 Er O51 126.45(11) . . ?
O50 Er O51 53.43(11) . . ?
O42 Er C49 104.79(15) 4_665 . ?
O33 Er C49 88.32(13) 3_756 . ?
O61 Er C49 87.07(14) . . ?
O32 Er C49 168.21(14) 1_654 . ?
O66 Er C49 99.84(14) . . ?
O50 Er C49 26.87(13) . . ?
O51 Er C49 26.71(13) . . ?
N21 C1 C20 125.9(5) . . ?
N21 C1 C2 109.1(4) . . ?
C20 C1 C2 124.9(5) . . ?
C3 C2 C1 106.3(5) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N21 C4 C5 125.8(5) . . ?
N21 C4 C3 108.9(4) . . ?
C5 C4 C3 125.4(5) . . ?
C6 C5 C4 124.1(4) . . ?
C6 C5 C25 117.7(5) . . ?
C4 C5 C25 118.1(5) . . ?
N22 C6 C5 124.9(5) . . ?
N22 C6 C7 108.1(4) . . ?
C5 C6 C7 126.7(4) . . ?
C8 C7 C6 108.3(5) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 107.0(5) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N22 C9 C10 126.3(5) . . ?
N22 C9 C8 108.3(4) . . ?
C10 C9 C8 125.2(5) . . ?
C11 C10 C9 124.2(5) . . ?
C11 C10 C34 118.1(5) . . ?
C9 C10 C34 117.6(5) . . ?
N23 C11 C10 126.4(5) . . ?
N23 C11 C12 108.7(4) . . ?
C10 C11 C12 124.6(5) . . ?
C13 C12 C11 106.9(5) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 108.1(4) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
N23 C14 C15 125.5(5) . . ?
N23 C14 C13 108.1(4) . . ?
C15 C14 C13 126.4(5) . . ?
C14 C15 C16 124.9(4) . . ?
C14 C15 C43 117.4(5) . . ?
C16 C15 C43 117.6(4) . . ?
N24 C16 C15 125.5(4) . . ?
N24 C16 C17 108.3(4) . . ?
C15 C16 C17 126.2(5) . . ?
C18 C17 C16 108.0(4) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C17 C18 C19 107.0(5) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N24 C19 C20 124.6(5) . . ?
N24 C19 C18 108.9(4) . . ?
C20 C19 C18 126.4(5) . . ?
C1 C20 C19 125.1(5) . . ?
C1 C20 C52 116.9(5) . . ?
C19 C20 C52 118.0(4) . . ?
C1 N21 C4 107.6(4) . . ?
C1 N21 H21 126.2 . . ?
C4 N21 H21 126.2 . . ?
C9 N22 C6 108.2(4) . . ?
C9 N22 H22 125.9 . . ?
C6 N22 H22 125.9 . . ?
C11 N23 C14 108.2(4) . . ?
C11 N23 H23 125.9 . . ?
C14 N23 H23 125.9 . . ?
C16 N24 C19 107.7(4) . . ?
C16 N24 H24 126.1 . . ?
C19 N24 H24 126.1 . . ?
C30 C25 C26 117.8(4) . . ?
C30 C25 C5 120.3(5) . . ?
C26 C25 C5 121.8(5) . . ?
C25 C26 C27 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 C31 120.2(4) . . ?
C27 C28 C31 120.3(5) . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
O32 C31 O33 123.6(4) . . ?
O32 C31 C28 118.4(5) . . ?
O33 C31 C28 118.0(5) . . ?
C31 O32 Er 134.6(3) . 1_456 ?
C31 O33 Er 159.5(3) . 3_756 ?
C39 C34 C35 119.0(5) . . ?
C39 C34 C10 122.7(5) . . ?
C35 C34 C10 118.3(5) . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C37 C36 C35 121.3(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 C40 118.5(5) . . ?
C38 C37 C40 121.2(5) . . ?
C37 C38 C39 120.1(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 121.3(5) . . ?
C34 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
O41 C40 O42 125.5(6) . . ?
O41 C40 C37 117.5(5) . . ?
O42 C40 C37 117.0(5) . . ?
C40 O42 Er 148.4(4) . 4_466 ?
C44 C43 C48 118.2(4) . . ?
C44 C43 C15 120.3(5) . . ?
C48 C43 C15 121.5(4) . . ?
C43 C44 C45 122.0(5) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 C49 119.8(5) . . ?
C45 C46 C49 119.9(5) . . ?
C46 C47 C48 120.1(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
O51 C49 O50 119.1(4) . . ?
O51 C49 C46 121.6(5) . . ?
O50 C49 C46 118.8(4) . . ?
O51 C49 Er 61.5(2) . . ?
O50 C49 Er 58.1(2) . . ?
C46 C49 Er 165.7(3) . . ?
C49 O50 Er 95.0(3) . . ?
C49 O51 Er 91.8(3) . . ?
C57 C52 C53 118.3(5) . . ?
C57 C52 C20 121.7(5) . . ?
C53 C52 C20 120.0(5) . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.5(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 119.5(5) . . ?
C56 C55 C58 122.5(5) . . ?
C54 C55 C58 118.0(5) . . ?
C55 C56 C57 120.2(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C52 121.2(5) . . ?
C56 C57 H57 119.4 . . ?
C52 C57 H57 119.4 . . ?
O59 C58 O60 123.4(5) . . ?
O59 C58 C55 123.3(5) . . ?
O60 C58 C55 113.3(5) . . ?
C58 O60 H60 109.5 . . ?
C62 O61 Er 149.8(4) . . ?
O61 C62 N63 123.8(6) . . ?
O61 C62 H62 118.1 . . ?
N63 C62 H62 118.1 . . ?
C62 N63 C65 121.6(5) . . ?
C62 N63 C64 120.8(5) . . ?
C65 N63 C64 117.6(5) . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N63 C65 H65A 109.5 . . ?
N63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Er O66 H66A 109.5 . . ?
Er O66 H66B 109.3 . . ?
H66A O66 H66B 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 O42 2.192(4) 4_665 ?
Er O33 2.200(3) 3_756 ?
Er O61 2.242(4) . ?
Er O32 2.276(4) 1_654 ?
Er O66 2.307(4) . ?
Er O50 2.394(3) . ?
Er O51 2.470(3) . ?
Er C49 2.810(5) . ?
C1 N21 1.359(6) . ?
C1 C20 1.409(7) . ?
C1 C2 1.459(7) . ?
C2 C3 1.348(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.436(7) . ?
C3 H3 0.9500 . ?
C4 N21 1.369(6) . ?
C4 C5 1.418(7) . ?
C5 C6 1.399(7) . ?
C5 C25 1.490(6) . ?
C6 N22 1.376(6) . ?
C6 C7 1.440(7) . ?
C7 C8 1.334(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.464(7) . ?
C8 H8 0.9500 . ?
C9 N22 1.356(7) . ?
C9 C10 1.407(7) . ?
C10 C11 1.411(7) . ?
C10 C34 1.481(8) . ?
C11 N23 1.364(7) . ?
C11 C12 1.450(7) . ?
C12 C13 1.349(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.440(7) . ?
C13 H13 0.9500 . ?
C14 N23 1.373(6) . ?
C14 C15 1.400(7) . ?
C15 C16 1.411(7) . ?
C15 C43 1.494(7) . ?
C16 N24 1.367(6) . ?
C16 C17 1.444(7) . ?
C17 C18 1.348(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.438(7) . ?
C18 H18 0.9500 . ?
C19 N24 1.376(7) . ?
C19 C20 1.408(7) . ?
C20 C52 1.496(7) . ?
N21 H21 0.8800 . ?
N22 H22 0.8800 . ?
N23 H23 0.8800 . ?
N24 H24 0.8800 . ?
C25 C30 1.383(7) . ?
C25 C26 1.395(7) . ?
C26 C27 1.380(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(7) . ?
C28 C31 1.504(6) . ?
C29 C30 1.381(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O32 1.246(6) . ?
C31 O33 1.271(6) . ?
O32 Er 2.276(4) 1_456 ?
O33 Er 2.200(3) 3_756 ?
C34 C39 1.373(8) . ?
C34 C35 1.434(8) . ?
C35 C36 1.391(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(8) . ?
C37 C40 1.516(8) . ?
C38 C39 1.389(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 O41 1.253(7) . ?
C40 O42 1.264(7) . ?
O42 Er 2.192(4) 4_466 ?
C43 C44 1.384(7) . ?
C43 C48 1.412(7) . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(7) . ?
C46 C49 1.502(7) . ?
C47 C48 1.400(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O51 1.263(6) . ?
C49 O50 1.275(6) . ?
C52 C57 1.395(7) . ?
C52 C53 1.407(7) . ?
C53 C54 1.387(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(7) . ?
C55 C58 1.493(8) . ?
C56 C57 1.392(7) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 O59 1.212(6) . ?
C58 O60 1.333(6) . ?
O60 H60 0.8400 . ?
O61 C62 1.246(7) . ?
C62 N63 1.307(7) . ?
C62 H62 0.9500 . ?
N63 C65 1.460(7) . ?
N63 C64 1.466(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O66 H66A 0.9740 . ?
O66 H66B 0.9826 . ?
