#------------------------------------------------------------------------------
#$Date: 2025-07-03 04:38:04 +0300 (Thu, 03 Jul 2025) $
#$Revision: 300303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/06/7250612.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_7250612
loop_
_publ_author_name
'Wang, Xu'
'Fan, BinBin'
'Chen, Jing'
'Du, Jing'
'Pan, Dahai'
_publ_section_title
;
 Nanocage-based {SnEr2}-organic framework for high catalytic performance
 in cycloaddition of CO2 with epoxides and Knoevenagel condensation
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              21914
_journal_page_last               21921
_journal_paper_doi               10.1039/D5RA02661J
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C0.98 H0.98 Ca0.02 Er0 N0.98 O0.98 Sn0.02'
_chemical_formula_weight         45.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2my9d9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-04-05 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                96.344(5)
_cell_angle_beta                 90.243(5)
_cell_angle_gamma                104.661(5)
_cell_formula_units_Z            46
_cell_length_a                   9.3094(15)
_cell_length_b                   15.956(3)
_cell_length_c                   28.392(5)
_cell_measurement_temperature    273(2)
_cell_volume                     4052.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            61107
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.254
_exptl_crystal_density_diffrn    0.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_refine_diff_density_max         8.246
_refine_diff_density_min         -3.690
_refine_diff_density_rms         0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         20216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.691
_refine_ls_R_factor_all          0.2222
_refine_ls_R_factor_gt           0.1646
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4616
_refine_ls_wR_factor_ref         0.4918
_reflns_number_gt                12194
_reflns_number_total             20216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ra02661j2.cif
_cod_data_source_block           z
_cod_database_code               7250612
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
C1 C 0.426(2) 0.6089(13) 0.2879(8) 0.037(5) Uani 1 1 d . . .
C2 C 0.521(2) 0.6852(13) 0.3221(7) 0.037(5) Uani 1 1 d . . .
C3 C 0.600(4) 0.773(2) 0.3062(9) 0.072(9) Uani 1 1 d . . .
C4 C 0.671(3) 0.8295(15) 0.3350(10) 0.060(7) Uani 1 1 d . . .
C5 C 0.690(5) 0.8227(16) 0.3821(9) 0.095(13) Uani 1 1 d . . .
C6 C 0.607(4) 0.7467(17) 0.4013(10) 0.072(9) Uani 1 1 d . . .
C7 C 0.532(2) 0.6757(14) 0.3709(7) 0.038(5) Uani 1 1 d . . .
C8 C 0.794(8) 0.933(3) 0.3248(16) 0.16(3) Uani 1 1 d . . .
C9 C 0.381(3) 0.6010(14) 0.4320(7) 0.043(5) Uani 1 1 d . . .
C10 C 0.457(3) 0.5958(14) 0.3910(7) 0.040(5) Uani 1 1 d . . .
C11 C 0.426(2) 0.4475(12) 0.3896(7) 0.033(4) Uani 1 1 d . . .
C12 C 0.346(2) 0.4441(13) 0.4296(7) 0.037(5) Uani 1 1 d . . .
C13 C 0.317(3) 0.5213(16) 0.4522(8) 0.046(5) Uani 1 1 d . . .
C14 C 0.473(2) 0.3706(14) 0.3689(7) 0.038(5) Uani 1 1 d . . .
C15 C 0.478(2) 0.3469(16) 0.3214(8) 0.046(5) Uani 1 1 d . . .
C16 C 0.553(2) 0.2831(13) 0.3056(9) 0.043(5) Uani 1 1 d . . .
C17 C 0.619(2) 0.2432(15) 0.3379(9) 0.048(5) Uani 1 1 d . . .
C18 C 0.617(4) 0.2645(17) 0.3853(9) 0.062(7) Uani 1 1 d . . .
C19 C 0.536(3) 0.3309(17) 0.4041(9) 0.056(7) Uani 1 1 d . . .
C20 C 0.710(3) 0.1764(15) 0.3204(10) 0.059(7) Uani 1 1 d . . .
C21 C 0.235(2) 0.5258(13) 0.4983(7) 0.034(4) Uani 1 1 d . . .
C22 C 0.252(3) 0.4697(15) 0.5307(7) 0.048(6) Uani 1 1 d . . .
C23 C 0.183(2) 0.4722(15) 0.5741(8) 0.041(5) Uani 1 1 d . . .
C24 C 0.099(3) 0.5297(16) 0.5842(8) 0.047(5) Uani 1 1 d . . .
C25 C 0.090(3) 0.5955(16) 0.5546(7) 0.044(5) Uani 1 1 d . . .
C26 C 0.162(3) 0.5920(17) 0.5103(8) 0.052(6) Uani 1 1 d . . .
C27 C 0.033(2) 0.5380(17) 0.6326(8) 0.048(6) Uani 1 1 d . . .
C28 C 0.396(2) 0.3819(11) 0.2856(7) 0.028(4) Uani 1 1 d . . .
C29 C -0.182(3) 0.3610(15) 0.2071(8) 0.045(5) Uani 1 1 d . . .
C30 C -0.154(2) 0.2968(13) 0.1692(7) 0.039(5) Uani 1 1 d . . .
C31 C -0.126(2) 0.3103(11) 0.1223(7) 0.033(4) Uani 1 1 d . . .
C32 C -0.103(3) 0.2460(14) 0.0877(8) 0.050(6) Uani 1 1 d . . .
C33 C -0.101(4) 0.1622(17) 0.1008(9) 0.063(7) Uani 1 1 d . . .
C34 C -0.140(2) 0.1428(13) 0.1480(8) 0.043(5) Uani 1 1 d . . .
C35 C -0.160(2) 0.2123(14) 0.1824(9) 0.046(5) Uani 1 1 d . . .
C36 C -0.153(4) 0.0562(14) 0.1636(10) 0.064(8) Uani 1 1 d . . .
C37 C -0.121(2) 0.3980(13) 0.1048(7) 0.034(4) Uani 1 1 d . . .
C38 C -0.198(2) 0.3985(13) 0.0640(7) 0.040(5) Uani 1 1 d . . .
C39 C -0.186(2) 0.4786(13) 0.0464(7) 0.036(4) Uani 1 1 d . . .
C40 C -0.090(2) 0.5518(13) 0.0713(6) 0.035(4) Uani 1 1 d . . .
C41 C -0.022(2) 0.5411(13) 0.1109(7) 0.036(4) Uani 1 1 d . . .
C42 C 0.096(2) 0.6218(13) 0.1368(7) 0.037(5) Uani 1 1 d . . .
C43 C 0.202(3) 0.6749(17) 0.1105(10) 0.062(7) Uani 1 1 d . . .
C44 C 0.310(3) 0.7437(16) 0.1322(9) 0.063(7) Uani 1 1 d . . .
C45 C 0.309(3) 0.7670(16) 0.1816(9) 0.048(5) Uani 1 1 d . . .
C46 C 0.204(3) 0.7147(14) 0.2061(8) 0.049(6) Uani 1 1 d . . .
C47 C 0.0936(19) 0.6456(11) 0.1842(7) 0.029(4) Uani 1 1 d . . .
C48 C -0.026(2) 0.5963(12) 0.2142(8) 0.036(5) Uani 1 1 d . . .
C49 C 0.409(4) 0.8421(18) 0.2020(10) 0.085(12) Uani 1 1 d . . .
C50 C -0.266(2) 0.4857(14) 0.0010(7) 0.036(4) Uani 1 1 d . . .
C51 C -0.404(2) 0.4197(13) -0.0136(7) 0.040(5) Uani 1 1 d . . .
C52 C -0.477(3) 0.4213(15) -0.0550(7) 0.044(5) Uani 1 1 d . . .
C53 C -0.410(3) 0.4912(17) -0.0837(7) 0.047(6) Uani 1 1 d . . .
C54 C -0.283(2) 0.5517(14) -0.0714(7) 0.041(5) Uani 1 1 d . . .
C55 C -0.212(3) 0.5481(18) -0.0278(7) 0.050(6) Uani 1 1 d . . .
C56 C -0.486(2) 0.4871(14) -0.1315(7) 0.038(5) Uani 1 1 d . . .
C72 C 0.1699(18) 0.4408(12) 0.2024(5) 0.024(4) Uani 1 1 d . . .
N1 N 0.482(2) 0.5211(11) 0.3701(6) 0.042(4) Uani 1 1 d . . .
N2 N -0.029(2) 0.4690(11) 0.1279(6) 0.040(4) Uani 1 1 d . . .
O1 O 0.2650(15) 0.3847(9) 0.2948(5) 0.040(3) Uani 1 1 d . . .
O2 O 0.454(2) 0.4037(11) 0.2494(5) 0.054(4) Uani 1 1 d . . .
O3 O 0.2981(17) 0.5781(12) 0.3010(6) 0.059(5) Uani 1 1 d . . .
O4 O 0.4840(18) 0.6001(10) 0.2486(5) 0.043(4) Uani 1 1 d . . .
O5 O 0.726(2) 0.9262(15) 0.2766(8) 0.085(7) Uani 1 1 d . . .
O6 O 0.904(5) 0.972(3) 0.3391(11) 0.159(19) Uani 1 1 d . . .
O7 O 0.790(3) 0.1653(15) 0.3518(9) 0.099(8) Uani 1 1 d . . .
O8 O 0.684(2) 0.1405(9) 0.2793(6) 0.060(5) Uani 1 1 d . . .
O9 O -0.040(2) 0.5895(14) 0.6462(6) 0.069(6) Uani 1 1 d . . .
O10 O 0.036(2) 0.4767(11) 0.6588(5) 0.056(4) Uani 1 1 d . . .
O11 O -0.1080(19) 0.3710(10) 0.2465(5) 0.049(4) Uani 1 1 d . . .
O12 O -0.2634(18) 0.4075(11) 0.1984(6) 0.057(5) Uani 1 1 d . . .
O13 O 0.0130(17) 0.5632(9) 0.2491(4) 0.038(3) Uani 1 1 d . . .
O14 O -0.1510(16) 0.5956(10) 0.2042(5) 0.045(4) Uani 1 1 d . . .
O15 O -0.2192(18) 0.0379(9) 0.2002(5) 0.043(4) Uani 1 1 d . . .
O16 O -0.104(4) 0.0077(14) 0.1379(9) 0.121(12) Uani 1 1 d . . .
O17 O -0.6015(18) 0.4312(11) -0.1454(5) 0.050(4) Uani 1 1 d . . .
O18 O -0.4354(16) 0.5501(12) -0.1561(5) 0.054(4) Uani 1 1 d . . .
O19 O 0.387(3) 0.8728(14) 0.2406(10) 0.117(10) Uani 1 1 d . . .
O20 O 0.529(3) 0.8766(15) 0.1880(9) 0.122(12) Uani 1 1 d . . .
O1W O -0.2899(13) 0.5361(10) 0.2963(5) 0.042(3) Uani 1 1 d . . .
O2W O -0.557(6) 0.086(2) 0.1920(15) 0.23(2) Uani 1 1 d . . .
Er1 Er 0.10032(10) 0.46248(7) 0.28114(3) 0.0392(3) Uani 1 1 d . . .
Er2 Er -0.37963(10) 0.51011(6) 0.21749(3) 0.0332(3) Uani 1 1 d . . .
Sn3 Sn -0.42013(16) 0.00462(8) 0.24601(5) 0.0336(4) 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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
O4 C1 O3 131.3(19) . . ?
O4 C1 C2 112.5(19) . . ?
O3 C1 C2 115.0(18) . . ?
C3 C2 C1 123(2) . . ?
C3 C2 C7 118(2) . . ?
C1 C2 C7 119.4(19) . . ?
C4 C3 C2 119(2) . . ?
C3 C4 C5 125(3) . . ?
C3 C4 C8 129(3) . . ?
C5 C4 C8 106(3) . . ?
C6 C5 C4 119(3) . . ?
C7 C6 C5 119(2) . . ?
C6 C7 C10 118.6(19) . . ?
C6 C7 C2 118(2) . . ?
C10 C7 C2 122.8(19) . . ?
O5 C8 O6 129(4) . . ?
O5 C8 C4 91(4) . . ?
O6 C8 C4 135(5) . . ?
C10 C9 C13 118(2) . . ?
N1 C10 C9 123.5(19) . . ?
N1 C10 C7 116.2(18) . . ?
C9 C10 C7 119.8(19) . . ?
N1 C11 C12 123.7(18) . . ?
N1 C11 C14 115.5(18) . . ?
C12 C11 C14 120.2(18) . . ?
C11 C12 C13 119.4(19) . . ?
C12 C13 C9 117.0(19) . . ?
C12 C13 C21 124(2) . . ?
C9 C13 C21 119(2) . . ?
C15 C14 C19 123(2) . . ?
C15 C14 C11 124.2(19) . . ?
C19 C14 C11 112.2(19) . . ?
C14 C15 C16 119.1(19) . . ?
C14 C15 C28 121.9(18) . . ?
C16 C15 C28 119(2) . . ?
C15 C16 C17 121(2) . . ?
C16 C17 C20 121(2) . . ?
C16 C17 C18 122(2) . . ?
C20 C17 C18 117(2) . . ?
C19 C18 C17 119(2) . . ?
C18 C19 C14 116(2) . . ?
O8 C20 O7 131(3) . . ?
O8 C20 C17 117(2) . . ?
O7 C20 C17 112(3) . . ?
C22 C21 C26 121.0(19) . . ?
C22 C21 C13 117.2(19) . . ?
C26 C21 C13 121.2(18) . . ?
C21 C22 C23 120(2) . . ?
C24 C23 C22 119(2) . . ?
C23 C24 C25 123(2) . . ?
C23 C24 C27 119.9(19) . . ?
C25 C24 C27 116(2) . . ?
C26 C25 C24 116(2) . . ?
C25 C26 C21 119(2) . . ?
O10 C27 O9 117(2) . . ?
O10 C27 C24 116(2) . . ?
O9 C27 C24 126(2) . . ?
O10 C27 Er1 60.5(11) . 2_566 ?
O9 C27 Er1 57.2(12) . 2_566 ?
C24 C27 Er1 174.9(19) . 2_566 ?
O1 C28 O2 122.6(18) . . ?
O1 C28 C15 116.8(17) . . ?
O2 C28 C15 120.6(19) . . ?
O12 C29 O11 123(2) . . ?
O12 C29 C30 119(2) . . ?
O11 C29 C30 117.4(18) . . ?
C31 C30 C35 118(2) . . ?
C31 C30 C29 126.4(18) . . ?
C35 C30 C29 115.8(18) . . ?
C30 C31 C32 123.6(18) . . ?
C30 C31 C37 121.3(17) . . ?
C32 C31 C37 115.0(17) . . ?
C31 C32 C33 119(2) . . ?
C32 C33 C34 119(2) . . ?
C35 C34 C33 119(2) . . ?
C35 C34 C36 118(2) . . ?
C33 C34 C36 123(2) . . ?
C34 C35 C30 121(2) . . ?
O15 C36 O16 125(2) . . ?
O15 C36 C34 119(2) . . ?
O16 C36 C34 116(2) . . ?
N2 C37 C38 123.7(18) . . ?
N2 C37 C31 117.7(16) . . ?
C38 C37 C31 118.3(17) . . ?
C37 C38 C39 118.2(18) . . ?
C40 C39 C38 117.0(18) . . ?
C40 C39 C50 120.8(18) . . ?
C38 C39 C50 122.2(18) . . ?
C39 C40 C41 117.9(19) . . ?
N2 C41 C40 127(2) . . ?
N2 C41 C42 114.6(18) . . ?
C40 C41 C42 118.1(18) . . ?
C43 C42 C47 118.1(19) . . ?
C43 C42 C41 120.1(19) . . ?
C47 C42 C41 121.7(17) . . ?
C42 C43 C44 122(3) . . ?
C43 C44 C45 120(2) . . ?
C49 C45 C46 124(2) . . ?
C49 C45 C44 119(2) . . ?
C46 C45 C44 117(2) . . ?
C47 C46 C45 123(2) . . ?
C46 C47 C42 120.0(18) . . ?
C46 C47 C48 118.8(18) . . ?
C42 C47 C48 121.1(17) . . ?
O14 C48 O13 125(2) . . ?
O14 C48 C47 116.3(17) . . ?
O13 C48 C47 118.6(17) . . ?
O20 C49 O19 113(3) . . ?
O20 C49 C45 128(3) . . ?
O19 C49 C45 119(3) . . ?
C55 C50 C51 118.7(18) . . ?
C55 C50 C39 123.0(19) . . ?
C51 C50 C39 118.3(18) . . ?
C52 C51 C50 120.6(19) . . ?
C51 C52 C53 117(2) . . ?
C54 C53 C52 123.5(19) . . ?
C54 C53 C56 120(2) . . ?
C52 C53 C56 116(2) . . ?
C53 C54 C55 118(2) . . ?
C50 C55 C54 123(2) . . ?
O17 C56 O18 119.3(17) . . ?
O17 C56 C53 123.3(18) . . ?
O18 C56 C53 117.1(19) . . ?
O17 C56 Er2 59.2(10) . 2_465 ?
O18 C56 Er2 60.2(10) . 2_465 ?
C53 C56 Er2 176.8(16) . 2_465 ?
C10 N1 C11 118.2(18) . . ?
C37 N2 C41 116.3(18) . . ?
C28 O1 Er1 140.3(12) . . ?
C28 O2 Er2 144.5(15) . 1_655 ?
C1 O3 Er1 139.7(14) . . ?
C1 O4 Er2 133.2(13) . 1_655 ?
C8 O5 Sn3 131(2) . 1_665 ?
C20 O8 Sn3 135.1(16) . 1_655 ?
C27 O9 Er1 96.6(14) . 2_566 ?
C27 O10 Er1 91.4(14) . 2_566 ?
C29 O11 Er1 137.2(15) . . ?
C29 O12 Er2 153.3(17) . . ?
C48 O13 Er1 152.7(13) . . ?
C48 O14 Er2 135.2(14) . . ?
C36 O15 Sn3 156(2) . . ?
C56 O17 Er2 94.0(12) . 2_465 ?
C56 O18 Er2 92.0(12) . 2_465 ?
C49 O19 Sn3 99.1(19) . 1_665 ?
C49 O20 Sn3 96.7(18) . 1_665 ?
O13 Er1 O3 82.3(6) . . ?
O13 Er1 O11 82.9(6) . . ?
O3 Er1 O11 164.1(6) . . ?
O13 Er1 O1 156.6(5) . . ?
O3 Er1 O1 83.2(6) . . ?
O11 Er1 O1 108.9(6) . . ?
O13 Er1 C72 79.3(5) . . ?
O3 Er1 C72 93.8(6) . . ?
O11 Er1 C72 78.0(6) . . ?
O1 Er1 C72 83.4(5) . . ?
O13 Er1 O9 126.9(5) . 2_566 ?
O3 Er1 O9 102.5(7) . 2_566 ?
O11 Er1 O9 90.9(7) . 2_566 ?
O1 Er1 O9 74.3(6) . 2_566 ?
C72 Er1 O9 150.4(6) . 2_566 ?
O13 Er1 O10 73.3(5) . 2_566 ?
O3 Er1 O10 88.5(6) . 2_566 ?
O11 Er1 O10 92.5(6) . 2_566 ?
O1 Er1 O10 124.6(5) . 2_566 ?
C72 Er1 O10 152.0(5) . 2_566 ?
O9 Er1 O10 54.3(6) 2_566 2_566 ?
O13 Er1 C27 100.8(5) . 2_566 ?
O3 Er1 C27 97.8(7) . 2_566 ?
O11 Er1 C27 90.4(7) . 2_566 ?
O1 Er1 C27 99.3(6) . 2_566 ?
C72 Er1 C27 168.3(7) . 2_566 ?
O9 Er1 C27 26.2(6) 2_566 2_566 ?
O10 Er1 C27 28.1(6) 2_566 2_566 ?
O2 Er2 O4 85.7(6) 1_455 1_455 ?
O2 Er2 O14 156.5(6) 1_455 . ?
O4 Er2 O14 106.9(6) 1_455 . ?
O2 Er2 O12 84.4(6) 1_455 . ?
O4 Er2 O12 168.9(6) 1_455 . ?
O14 Er2 O12 80.8(6) . . ?
O2 Er2 O18 75.3(6) 1_455 2_465 ?
O4 Er2 O18 90.5(6) 1_455 2_465 ?
O14 Er2 O18 123.1(5) . 2_465 ?
O12 Er2 O18 91.8(7) . 2_465 ?
O2 Er2 O17 129.0(6) 1_455 2_465 ?
O4 Er2 O17 86.3(6) 1_455 2_465 ?
O14 Er2 O17 72.7(5) . 2_465 ?
O12 Er2 O17 103.8(6) . 2_465 ?
O18 Er2 O17 54.5(5) 2_465 2_465 ?
O2 Er2 O1W 79.8(6) 1_455 . ?
O4 Er2 O1W 79.6(5) 1_455 . ?
O14 Er2 O1W 83.0(5) . . ?
O12 Er2 O1W 93.7(6) . . ?
O18 Er2 O1W 153.8(5) 2_465 . ?
O17 Er2 O1W 147.0(6) 2_465 . ?
O2 Er2 C56 102.5(6) 1_455 2_465 ?
O4 Er2 C56 86.9(6) 1_455 2_465 ?
O14 Er2 C56 98.0(6) . 2_465 ?
O12 Er2 C56 100.1(7) . 2_465 ?
O18 Er2 C56 27.8(6) 2_465 2_465 ?
O17 Er2 C56 26.7(6) 2_465 2_465 ?
O1W Er2 C56 166.2(6) . 2_465 ?
O8 Sn3 O15 80.6(6) 1_455 . ?
O8 Sn3 O5 102.4(8) 1_455 1_445 ?
O15 Sn3 O5 79.7(7) . 1_445 ?
O8 Sn3 O2W 82.7(8) 1_455 . ?
O15 Sn3 O2W 88.7(14) . . ?
O5 Sn3 O2W 166.3(14) 1_445 . ?
O8 Sn3 O19 151.3(9) 1_455 1_445 ?
O15 Sn3 O19 128.1(8) . 1_445 ?
O5 Sn3 O19 85.8(10) 1_445 1_445 ?
O2W Sn3 O19 95.8(12) . 1_445 ?
O8 Sn3 O20 159.2(7) 1_455 1_445 ?
O15 Sn3 O20 79.3(6) . 1_445 ?
O5 Sn3 O20 79.5(10) 1_445 1_445 ?
O2W Sn3 O20 91.3(11) . 1_445 ?
O19 Sn3 O20 49.0(8) 1_445 1_445 ?
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
C1 O4 1.25(2) . ?
C1 O3 1.24(3) . ?
C1 C2 1.55(3) . ?
C2 C3 1.52(4) . ?
C2 C7 1.42(3) . ?
C3 C4 1.21(4) . ?
C4 C5 1.37(4) . ?
C4 C8 1.81(6) . ?
C5 C6 1.43(3) . ?
C6 C7 1.38(3) . ?
C7 C10 1.47(3) . ?
C8 O5 1.49(6) . ?
C8 O6 1.10(8) . ?
C9 C10 1.37(3) . ?
C9 C13 1.44(3) . ?
C10 N1 1.35(3) . ?
C11 N1 1.34(3) . ?
C11 C12 1.36(3) . ?
C11 C14 1.47(3) . ?
C12 C13 1.41(3) . ?
C13 C21 1.52(3) . ?
C14 C15 1.36(3) . ?
C14 C19 1.44(3) . ?
C15 C16 1.41(3) . ?
C15 C28 1.50(3) . ?
C16 C17 1.40(3) . ?
C17 C20 1.56(4) . ?
C17 C18 1.35(3) . ?
C18 C19 1.50(4) . ?
C20 O8 1.23(3) . ?
C20 O7 1.22(3) . ?
C21 C22 1.39(3) . ?
C21 C26 1.41(3) . ?
C22 C23 1.40(3) . ?
C23 C24 1.36(3) . ?
C24 C25 1.43(3) . ?
C24 C27 1.51(3) . ?
C25 C26 1.43(3) . ?
C27 O10 1.30(3) . ?
C27 O9 1.22(3) . ?
C27 Er1 2.75(2) 2_566 ?
C28 O1 1.26(2) . ?
C28 O2 1.21(2) . ?
C29 O12 1.23(3) . ?
C29 O11 1.28(3) . ?
C29 C30 1.47(3) . ?
C30 C31 1.39(3) . ?
C30 C35 1.43(3) . ?
C31 C32 1.40(3) . ?
C31 C37 1.53(3) . ?
C32 C33 1.43(3) . ?
C33 C34 1.44(3) . ?
C34 C35 1.44(3) . ?
C34 C36 1.47(3) . ?
C36 O15 1.24(3) . ?
C36 O16 1.18(3) . ?
C37 N2 1.34(3) . ?
C37 C38 1.36(3) . ?
C38 C39 1.40(3) . ?
C39 C40 1.39(3) . ?
C39 C50 1.51(3) . ?
C40 C41 1.34(3) . ?
C41 N2 1.28(2) . ?
C41 C42 1.57(3) . ?
C42 C43 1.40(3) . ?
C42 C47 1.36(3) . ?
C43 C44 1.37(4) . ?
C44 C45 1.41(3) . ?
C45 C49 1.39(3) . ?
C45 C46 1.36(3) . ?
C46 C47 1.39(3) . ?
C47 C48 1.52(3) . ?
C48 O14 1.19(2) . ?
C48 O13 1.26(2) . ?
C49 O20 1.20(4) . ?
C49 O19 1.19(3) . ?
C50 C55 1.36(3) . ?
C50 C51 1.47(3) . ?
C51 C52 1.36(3) . ?
C52 C53 1.47(3) . ?
C53 C54 1.34(3) . ?
C53 C56 1.51(3) . ?
C54 C55 1.41(3) . ?
C56 O17 1.24(3) . ?
C56 O18 1.28(2) . ?
C56 Er2 2.747(18) 2_465 ?
C72 Er1 2.343(15) . ?
O1 Er1 2.259(13) . ?
O2 Er2 2.264(16) 1_655 ?
O3 Er1 2.270(17) . ?
O4 Er2 2.259(14) 1_655 ?
O5 Sn3 2.29(2) 1_665 ?
O8 Sn3 2.238(15) 1_655 ?
O9 Er1 2.327(18) 2_566 ?
O10 Er1 2.394(17) 2_566 ?
O11 Er1 2.257(16) . ?
O12 Er2 2.202(16) . ?
O13 Er1 2.248(13) . ?
O14 Er2 2.277(14) . ?
O15 Sn3 2.267(15) . ?
O17 Er2 2.366(14) 2_465 ?
O18 Er2 2.386(14) 2_465 ?
O19 Sn3 2.384(19) 1_665 ?
O20 Sn3 2.42(2) 1_665 ?
O1W Er2 2.340(14) . ?
O2W Sn3 2.63(4) . ?
Er1 O9 2.327(18) 2_566 ?
Er1 O10 2.394(17) 2_566 ?
Er1 C27 2.75(2) 2_566 ?
Er2 O2 2.264(17) 1_455 ?
Er2 O4 2.259(14) 1_455 ?
Er2 O18 2.386(14) 2_465 ?
Er2 O17 2.366(14) 2_465 ?
Er2 C56 2.747(18) 2_465 ?
Sn3 O8 2.238(15) 1_455 ?
Sn3 O5 2.29(2) 1_445 ?
Sn3 O19 2.384(19) 1_445 ?
Sn3 O20 2.42(2) 1_445 ?
