#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:42:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179760 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005626.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_7005626
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 H26 Ca0.19 Er N4 O10'
_chemical_formula_sum            'C48 H26 Ca0.19 Er N4 O10'
_chemical_formula_weight         993.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4217(8)
_cell_length_b                   22.1411(19)
_cell_length_c                   26.340(6)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.50
_cell_volume                     5494.7(14)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '0.7 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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42881
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.9247
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1975
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.889
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3639
_reflns_number_total             6725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703698a.txt
_cod_data_source_block           Compound-5
_cod_original_sg_symbol_H-M      'P nna'
_cod_database_code               7005626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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
Er Er 0.2500 0.5000 -0.013806(8) 0.02232(9) Uani 1 2 d S . .
Ca Ca 0.2500 0.0000 0.0550(2) 0.038(3) Uani 0.187(5) 2 d SP . .
C1 C 0.2500 0.0000 -0.0762(2) 0.0489(18) Uani 1 2 d S . .
C2 C 0.2051(6) 0.0529(2) -0.05128(17) 0.0545(15) Uani 1 1 d . . .
C3 C 0.1482(7) 0.1050(3) -0.07586(19) 0.075(2) Uani 1 1 d . . .
H3 H 0.1313 0.1095 -0.1112 0.090 Uiso 1 1 calc R . .
C4 C 0.1228(7) 0.1469(2) -0.03948(19) 0.0701(19) Uani 1 1 d . . .
H4 H 0.0888 0.1869 -0.0446 0.084 Uiso 1 1 calc R . .
C5 C 0.1572(7) 0.1193(2) 0.00833(18) 0.0583(17) Uani 1 1 d . . .
C6 C 0.1494(6) 0.14934(19) 0.05552(17) 0.0468(13) Uani 1 1 d . . .
C7 C 0.1763(6) 0.1223(2) 0.10278(17) 0.0488(13) Uani 1 1 d . . .
C8 C 0.1625(6) 0.1522(2) 0.15145(16) 0.0485(13) Uani 1 1 d . . .
H8 H 0.1393 0.1935 0.1568 0.058 Uiso 1 1 calc R . .
C9 C 0.1882(6) 0.1112(2) 0.18749(17) 0.0492(13) Uani 1 1 d . . .
H9 H 0.1848 0.1180 0.2231 0.059 Uiso 1 1 calc R . .
C10 C 0.2223(5) 0.0546(2) 0.16269(16) 0.0408(12) Uani 1 1 d . . .
C11 C 0.2500 0.0000 0.1873(2) 0.0386(15) Uani 1 2 d S . .
N12 N 0.2087(5) 0.06225(18) 0.00018(16) 0.0540(13) Uani 1 1 d . . .
N13 N 0.2131(4) 0.06329(17) 0.11119(13) 0.0456(11) Uani 1 1 d . . .
C14 C 0.2500 0.0000 -0.1325(2) 0.0465(18) Uani 1 2 d S . .
C15 C 0.3473(6) 0.0343(3) -0.1596(2) 0.0646(16) Uani 1 1 d . . .
H15 H 0.4144 0.0586 -0.1421 0.077 Uiso 1 1 calc R . .
C16 C 0.3467(7) 0.0332(3) -0.2119(2) 0.0774(19) Uani 1 1 d . . .
H16 H 0.4155 0.0561 -0.2299 0.093 Uiso 1 1 calc R . .
C17 C 0.2500 0.0000 -0.2386(3) 0.069(3) Uani 1 2 d S . .
C18 C 0.2500 0.0000 -0.2974(3) 0.075(3) Uani 1 2 d S . .
O19 O 0.1575(5) -0.0296(3) -0.31921(18) 0.120(2) Uani 1 1 d . . .
C20 C 0.1115(6) 0.2136(2) 0.05410(16) 0.0424(12) Uani 1 1 d . . .
C21 C 0.2059(7) 0.2571(3) 0.0375(3) 0.089(2) Uani 1 1 d . . .
H21 H 0.3008 0.2452 0.0305 0.107 Uiso 1 1 calc R . .
C22 C 0.1698(6) 0.3168(2) 0.0304(3) 0.0743(19) Uani 1 1 d . . .
H22 H 0.2378 0.3447 0.0178 0.089 Uiso 1 1 calc R . .
C23 C 0.0351(4) 0.33550(18) 0.04164(15) 0.0268(9) Uani 1 1 d . . .
C24 C -0.0599(5) 0.2944(2) 0.0609(2) 0.0483(13) Uani 1 1 d . . .
H24 H -0.1533 0.3072 0.0692 0.058 Uiso 1 1 calc R . .
C25 C -0.0221(5) 0.2342(2) 0.0686(2) 0.0533(14) Uani 1 1 d . . .
H25 H -0.0878 0.2071 0.0837 0.064 Uiso 1 1 calc R . .
C26 C -0.0111(4) 0.3982(2) 0.02950(14) 0.0253(10) Uani 1 1 d . . .
O27 O 0.0782(3) 0.43393(12) 0.01085(10) 0.0294(7) Uani 1 1 d . . .
O28 O -0.1371(3) 0.41226(13) 0.03765(11) 0.0349(7) Uani 1 1 d . . .
C29 C 0.2500 0.0000 0.2441(2) 0.0352(14) Uani 1 2 d S . .
C30 C 0.1567(5) -0.0352(2) 0.27093(17) 0.0392(11) Uani 1 1 d . . .
H30 H 0.0908 -0.0599 0.2532 0.047 Uiso 1 1 calc R . .
C31 C 0.1572(5) -0.0355(2) 0.32345(16) 0.0342(10) Uani 1 1 d . . .
H31 H 0.0923 -0.0605 0.3413 0.041 Uiso 1 1 calc R . .
C32 C 0.2500 0.0000 0.3500(2) 0.0269(12) Uani 1 2 d S . .
C33 C 0.2500 0.0000 0.40709(18) 0.0234(11) Uani 1 2 d S . .
O34 O 0.1661(3) -0.03485(12) 0.43084(10) 0.0253(6) Uani 1 1 d . . .
O35 O 0.3822(3) 0.52934(14) -0.08702(10) 0.0353(7) Uani 1 1 d . . .
H35A H 0.4773 0.5311 -0.0812 0.016 Uiso 0.50 1 d P . .
H35B H 0.3695 0.5111 -0.1173 0.016 Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O27 Er O27 146.85(13) . 2_565 ?
O27 Er O28 106.95(9) . 5_565 ?
O27 Er O28 82.19(9) 2_565 5_565 ?
O27 Er O28 82.18(9) . 6_655 ?
O27 Er O28 106.96(9) 2_565 6_655 ?
O28 Er O28 148.34(15) 5_565 6_655 ?
O27 Er O35 140.97(10) . . ?
O27 Er O35 71.60(9) 2_565 . ?
O28 Er O35 77.94(10) 5_565 . ?
O28 Er O35 76.59(10) 6_655 . ?
O27 Er O35 71.60(9) . 2_565 ?
O27 Er O35 140.97(10) 2_565 2_565 ?
O28 Er O35 76.59(10) 5_565 2_565 ?
O28 Er O35 77.94(10) 6_655 2_565 ?
O35 Er O35 72.15(13) . 2_565 ?
O27 Er O34 73.64(9) . 3 ?
O27 Er O34 76.85(9) 2_565 3 ?
O28 Er O34 80.11(9) 5_565 3 ?
O28 Er O34 131.19(10) 6_655 3 ?
O35 Er O34 143.52(10) . 3 ?
O35 Er O34 129.68(9) 2_565 3 ?
O27 Er O34 76.85(9) . 4 ?
O27 Er O34 73.64(9) 2_565 4 ?
O28 Er O34 131.19(10) 5_565 4 ?
O28 Er O34 80.11(9) 6_655 4 ?
O35 Er O34 129.68(9) . 4 ?
O35 Er O34 143.52(10) 2_565 4 ?
O34 Er O34 53.65(12) 3 4 ?
O27 Er C33 73.42(7) . 3 ?
O27 Er C33 73.42(7) 2_565 3 ?
O28 Er C33 105.83(7) 5_565 3 ?
O28 Er C33 105.83(7) 6_655 3 ?
O35 Er C33 143.93(7) . 3 ?
O35 Er C33 143.93(7) 2_565 3 ?
O34 Er C33 26.82(6) 3 3 ?
O34 Er C33 26.82(6) 4 3 ?
N12 Ca N12 89.5(3) . 2 ?
N12 Ca N13 90.96(15) . . ?
N12 Ca N13 178.6(2) 2 . ?
N12 Ca N13 178.6(2) . 2 ?
N12 Ca N13 90.95(15) 2 2 ?
N13 Ca N13 88.6(3) . 2 ?
N12 Ca C5 21.50(14) . . ?
N12 Ca C5 110.9(3) 2 . ?
N13 Ca C5 69.65(13) . . ?
N13 Ca C5 157.8(3) 2 . ?
N12 Ca C5 110.9(3) . 2 ?
N12 Ca C5 21.50(14) 2 2 ?
N13 Ca C5 157.8(3) . 2 ?
N13 Ca C5 69.65(13) 2 2 ?
C5 Ca C5 132.3(3) . 2 ?
N12 Ca C2 68.7(2) . 2 ?
N12 Ca C2 20.91(16) 2 2 ?
N13 Ca C2 159.4(2) . 2 ?
N13 Ca C2 111.82(16) 2 2 ?
C5 Ca C2 90.1(2) . 2 ?
C5 Ca C2 42.20(14) 2 2 ?
N12 Ca C2 20.91(16) . . ?
N12 Ca C2 68.7(2) 2 . ?
N13 Ca C2 111.83(16) . . ?
N13 Ca C2 159.4(2) 2 . ?
C5 Ca C2 42.21(14) . . ?
C5 Ca C2 90.1(2) 2 . ?
C2 Ca C2 47.9(2) 2 . ?
N12 Ca C7 159.0(3) . 2 ?
N12 Ca C7 69.48(15) 2 2 ?
N13 Ca C7 110.1(3) . 2 ?
N13 Ca C7 21.47(13) 2 2 ?
C5 Ca C7 176.39(18) . 2 ?
C5 Ca C7 48.22(12) 2 2 ?
C2 Ca C7 90.36(14) 2 2 ?
C2 Ca C7 138.1(2) . 2 ?
N12 Ca C7 69.48(15) . . ?
N12 Ca C7 159.0(3) 2 . ?
N13 Ca C7 21.47(13) . . ?
N13 Ca C7 110.1(3) 2 . ?
C5 Ca C7 48.22(12) . . ?
C5 Ca C7 176.39(18) 2 . ?
C2 Ca C7 138.1(2) 2 . ?
C2 Ca C7 90.36(14) . . ?
C7 Ca C7 131.5(3) 2 . ?
N12 Ca C10 158.7(2) . 2 ?
N12 Ca C10 111.72(16) 2 2 ?
N13 Ca C10 67.8(2) . 2 ?
N13 Ca C10 20.77(15) 2 2 ?
C5 Ca C10 137.20(19) . 2 ?
C5 Ca C10 90.40(14) 2 2 ?
C2 Ca C10 132.59(12) 2 2 ?
C2 Ca C10 176.88(14) . 2 ?
C7 Ca C10 42.24(13) 2 2 ?
C7 Ca C10 89.29(19) . 2 ?
N12 Ca C10 111.72(16) . . ?
N12 Ca C10 158.7(2) 2 . ?
N13 Ca C10 20.77(15) . . ?
N13 Ca C10 67.8(2) 2 . ?
C5 Ca C10 90.41(14) . . ?
C5 Ca C10 137.20(19) 2 . ?
C2 Ca C10 176.88(14) 2 . ?
C2 Ca C10 132.59(12) . . ?
C7 Ca C10 89.29(19) 2 . ?
C7 Ca C10 42.24(13) . . ?
C10 Ca C10 47.09(19) 2 . ?
C2 C1 C2 124.4(6) . 2 ?
C2 C1 C14 117.8(3) . . ?
C2 C1 C14 117.8(3) 2 . ?
N12 C2 C1 125.4(4) . . ?
N12 C2 C3 109.6(4) . . ?
C1 C2 C3 125.0(4) . . ?
N12 C2 Ca 32.0(2) . . ?
C1 C2 Ca 93.8(3) . . ?
C3 C2 Ca 140.8(3) . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C3 C4 C5 106.8(4) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
N12 C5 C6 126.2(4) . . ?
N12 C5 C4 109.5(4) . . ?
C6 C5 C4 124.1(4) . . ?
N12 C5 Ca 32.9(2) . . ?
C6 C5 Ca 93.9(3) . . ?
C4 C5 Ca 142.0(4) . . ?
C7 C6 C5 124.8(4) . . ?
C7 C6 C20 118.7(4) . . ?
C5 C6 C20 116.5(4) . . ?
N13 C7 C6 126.5(4) . . ?
N13 C7 C8 108.4(4) . . ?
C6 C7 C8 125.0(4) . . ?
N13 C7 Ca 33.5(2) . . ?
C6 C7 Ca 93.1(3) . . ?
C8 C7 Ca 141.9(3) . . ?
C9 C8 C7 107.6(4) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
C8 C9 C10 107.9(4) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
N13 C10 C11 126.3(4) . . ?
N13 C10 C9 108.0(4) . . ?
C11 C10 C9 125.5(4) . . ?
N13 C10 Ca 32.3(2) . . ?
C11 C10 Ca 94.1(3) . . ?
C9 C10 Ca 140.3(3) . . ?
C10 C11 C10 124.7(5) . 2 ?
C10 C11 C29 117.7(3) . . ?
C10 C11 C29 117.7(3) 2 . ?
C5 N12 C2 106.6(4) . . ?
C5 N12 Ca 125.5(4) . . ?
C2 N12 Ca 127.1(3) . . ?
C7 N13 C10 108.0(4) . . ?
C7 N13 Ca 125.0(3) . . ?
C10 N13 Ca 127.0(3) . . ?
C15 C14 C15 118.1(7) . 2 ?
C15 C14 C1 121.0(3) . . ?
C15 C14 C1 121.0(3) 2 . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 121.9(6) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C16 117.9(7) . 2 ?
C16 C17 C18 121.1(4) . . ?
C16 C17 C18 121.1(4) 2 . ?
O19 C18 O19 124.4(9) 2 . ?
O19 C18 C17 117.8(4) 2 . ?
O19 C18 C17 117.8(4) . . ?
C21 C20 C25 116.1(4) . . ?
C21 C20 C6 121.8(5) . . ?
C25 C20 C6 122.1(5) . . ?
C22 C21 C20 123.6(5) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.0(4) . . ?
C22 C23 C26 120.4(4) . . ?
C24 C23 C26 120.4(4) . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 120.3(5) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O28 C26 O27 123.2(4) . . ?
O28 C26 C23 118.3(4) . . ?
O27 C26 C23 118.4(3) . . ?
C26 O27 Er 173.5(3) . . ?
C26 O28 Er 127.2(3) . 5_565 ?
C30 C29 C30 117.9(6) . 2 ?
C30 C29 C11 121.1(3) . . ?
C30 C29 C11 121.1(3) 2 . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C31 118.5(5) 2 . ?
C31 C32 C33 120.7(3) 2 . ?
C31 C32 C33 120.7(3) . . ?
O34 C33 O34 121.0(4) 2 . ?
O34 C33 C32 119.5(2) 2 . ?
O34 C33 C32 119.5(2) . . ?
O34 C33 Er 60.5(2) 2 3 ?
O34 C33 Er 60.5(2) . 3 ?
C32 C33 Er 180.0 . 3 ?
C33 O34 Er 92.7(2) . 3 ?
Er O35 H35A 112.9 . . ?
Er O35 H35B 121.5 . . ?
H35A O35 H35B 107.4 . . ?
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 O27 2.276(3) . ?
Er O27 2.276(3) 2_565 ?
Er O28 2.302(3) 5_565 ?
Er O28 2.302(3) 6_655 ?
Er O35 2.386(3) . ?
Er O35 2.386(3) 2_565 ?
Er O34 2.449(2) 3 ?
Er O34 2.449(2) 4 ?
Er C33 2.811(5) 3 ?
Ca N12 2.034(6) . ?
Ca N12 2.034(6) 2 ?
Ca N13 2.068(6) . ?
Ca N13 2.068(6) 2 ?
Ca C5 3.042(5) . ?
Ca C5 3.043(5) 2 ?
Ca C2 3.064(7) 2 ?
Ca C2 3.064(7) . ?
Ca C7 3.066(5) 2 ?
Ca C7 3.066(5) . ?
Ca C10 3.094(7) 2 ?
Ca C10 3.094(7) . ?
C1 C2 1.407(6) . ?
C1 C2 1.408(6) 2 ?
C1 C14 1.483(9) . ?
C2 N12 1.372(6) . ?
C2 C3 1.429(6) . ?
C3 C4 1.355(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.437(7) . ?
C4 H4 0.9500 . ?
C5 N12 1.371(6) . ?
C5 C6 1.411(6) . ?
C6 C7 1.404(6) . ?
C6 C20 1.468(6) . ?
C7 N13 1.370(6) . ?
C7 C8 1.449(6) . ?
C8 C9 1.335(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.451(6) . ?
C9 H9 0.9500 . ?
C10 N13 1.373(5) . ?
C10 C11 1.396(5) . ?
C11 C10 1.396(5) 2 ?
C11 C29 1.495(8) . ?
C14 C15 1.388(6) . ?
C14 C15 1.388(6) 2 ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16 0.9500 . ?
C17 C16 1.366(8) 2 ?
C17 C18 1.547(11) . ?
C18 O19 1.233(6) 2 ?
C18 O19 1.233(6) . ?
C20 C21 1.383(7) . ?
C20 C25 1.392(6) . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(6) . ?
C23 C26 1.489(6) . ?
C24 C25 1.394(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 O28 1.246(4) . ?
C26 O27 1.255(5) . ?
O28 Er 2.302(3) 5_565 ?
C29 C30 1.372(6) . ?
C29 C30 1.372(6) 2 ?
C30 C31 1.383(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(5) . ?
C31 H31 0.9500 . ?
C32 C31 1.367(5) 2 ?
C32 C33 1.505(7) . ?
C33 O34 1.270(3) 2 ?
C33 O34 1.270(3) . ?
C33 Er 2.811(5) 3 ?
O34 Er 2.449(2) 3 ?
O35 H35A 0.9094 . ?
O35 H35B 0.9014 . ?
