#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015910.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_7015910
loop_
_publ_author_name
'Li, Mengyuan'
'Liu, Bin'
'Wang, Bingwu'
'Wang, Zheming'
'Gao, Song'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Erbium-formate frameworks templated by diammonium cations: syntheses,
 structures, structural transition and magnetic properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6038
_journal_page_last               6046
_journal_paper_doi               10.1039/c1dt10241a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C14 H26 Er2 N2 O16'
_chemical_formula_weight         812.89
_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                 105.0459(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6163(2)
_cell_length_b                   26.0625(3)
_cell_length_c                   12.67840(10)
_cell_measurement_reflns_used    48906
_cell_measurement_temperature    160
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     4664.11(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.1090
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            109815
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.227
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.231
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       0.000074(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                6124
_reflns_number_total             10694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10241a.txt
_cod_data_source_block           CCDC812094-2-at-160K
_cod_original_cell_volume        4664.10(9)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7015910
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
Er1 Er 0.225334(19) 0.465375(12) 0.30476(2) 0.01273(8) Uani 1 1 d . . .
Er2 Er 0.248742(19) 0.215814(13) 0.181509(19) 0.01347(8) Uani 1 1 d . . .
Er3 Er 0.718310(19) 0.214368(12) 0.303951(19) 0.01322(8) Uani 1 1 d . . .
Er4 Er 0.756206(19) 0.465271(12) 0.19186(2) 0.01257(8) Uani 1 1 d . . .
O1 O 0.3756(3) 0.4707(2) 0.4341(4) 0.0488(15) Uani 1 1 d . . .
O2 O 0.3750(3) 0.48310(17) 0.2659(3) 0.0272(12) Uani 1 1 d . . .
O3 O 0.1036(3) 0.25512(18) 0.0685(3) 0.0325(12) Uani 1 1 d . . .
O4 O 0.1017(3) 0.22478(17) 0.2283(3) 0.0258(11) Uani 1 1 d . . .
O5 O 0.8689(3) 0.2203(2) 0.4281(4) 0.0476(15) Uani 1 1 d . . .
O6 O 0.8660(3) 0.23475(17) 0.2609(3) 0.0284(12) Uani 1 1 d . . .
O7 O 0.6114(3) 0.5004(2) 0.0761(4) 0.0400(13) Uani 1 1 d . . .
O8 O 0.6090(3) 0.47633(18) 0.2400(4) 0.0298(12) Uani 1 1 d . . .
O9 O 0.2637(3) 0.38480(16) 0.2519(3) 0.0244(11) Uani 1 1 d . . .
O10 O 0.2667(3) 0.30108(16) 0.2304(3) 0.0227(11) Uani 1 1 d . . .
O11 O 0.4005(3) 0.19241(18) 0.2122(4) 0.0376(13) Uani 1 1 d . . .
O12 O 0.5538(3) 0.20886(19) 0.2594(3) 0.0330(12) Uani 1 1 d . . .
O13 O 0.7033(3) 0.30205(16) 0.2692(3) 0.0269(12) Uani 1 1 d . . .
O14 O 0.7255(3) 0.38471(16) 0.2543(3) 0.0245(11) Uani 1 1 d . . .
O15 O 0.2154(3) 0.55303(16) 0.2663(3) 0.0228(11) Uani 1 1 d . . .
O16 O 0.2468(3) 0.63508(17) 0.2586(4) 0.0279(12) Uani 1 1 d . . .
O17 O 0.1870(3) 0.46793(17) 0.1125(3) 0.0211(10) Uani 1 1 d . . .
O18 O 0.1914(3) 0.49103(16) -0.0533(3) 0.0195(11) Uani 1 1 d . . .
O19 O 0.1841(3) 0.51278(16) 0.4448(3) 0.0214(11) Uani 1 1 d . . .
O20 O 0.1884(3) 0.53382(17) 0.6154(3) 0.0225(10) Uani 1 1 d . . .
O21 O 0.0631(3) 0.45692(17) 0.2467(3) 0.0280(11) Uani 1 1 d . . .
O22 O -0.0894(3) 0.44186(18) 0.2253(3) 0.0353(13) Uani 1 1 d . . .
O23 O 0.1922(3) 0.40598(17) 0.4273(3) 0.0328(12) Uani 1 1 d . . .
O24 O 0.2023(3) 0.33819(17) 0.5326(3) 0.0358(12) Uani 1 1 d . . .
O25 O 0.3026(3) 0.21706(17) 0.3761(3) 0.0199(10) Uani 1 1 d . . .
O26 O 0.3022(3) 0.24204(16) 0.5425(3) 0.0209(11) Uani 1 1 d . . .
O27 O 0.2285(3) 0.13384(17) 0.2441(4) 0.0260(11) Uani 1 1 d . . .
O28 O 0.2292(3) 0.05014(16) 0.2603(3) 0.0237(11) Uani 1 1 d . . .
O29 O 0.6977(3) 0.15262(17) 0.4274(4) 0.0351(13) Uani 1 1 d . . .
O30 O 0.7227(4) 0.08902(17) 0.5450(4) 0.0462(15) Uani 1 1 d . . .
O31 O 0.6776(3) 0.25930(16) 0.4464(3) 0.0214(11) Uani 1 1 d . . .
O32 O 0.6722(3) 0.28028(17) 0.6127(3) 0.0228(10) Uani 1 1 d . . .
C1 C 0.4174(4) 0.4838(3) 0.3637(5) 0.0270(17) Uani 1 1 d . . .
H1 H 0.4818 0.4942 0.3856 0.032 Uiso 1 1 calc R . .
C2 C 0.0623(4) 0.2468(3) 0.1417(5) 0.0261(17) Uani 1 1 d . . .
H2 H -0.0015 0.2578 0.1306 0.031 Uiso 1 1 calc R . .
C3 C 0.9085(5) 0.2341(3) 0.3578(5) 0.0255(17) Uani 1 1 d . . .
H3 H 0.9730 0.2444 0.3793 0.031 Uiso 1 1 calc R . .
C4 C 0.5695(5) 0.4952(2) 0.1482(5) 0.0259(16) Uani 1 1 d . . .
H4 H 0.5053 0.5057 0.1339 0.031 Uiso 1 1 calc R . .
C5 C 0.2261(5) 0.3413(2) 0.2425(5) 0.0175(15) Uani 1 1 d . . .
H5 H 0.1618 0.3391 0.2447 0.021 Uiso 1 1 calc R . .
C6 C 0.4857(5) 0.1811(3) 0.2270(5) 0.033(2) Uani 1 1 d . . .
H6 H 0.4989 0.1466 0.2110 0.039 Uiso 1 1 calc R . .
C7 C 0.7516(4) 0.3398(2) 0.2543(4) 0.0193(17) Uani 1 1 d . . .
H7 H 0.8121 0.3333 0.2423 0.023 Uiso 1 1 calc R . .
C8 C 0.2680(5) 0.5891(2) 0.2575(5) 0.0206(16) Uani 1 1 d . . .
H8 H 0.3291 0.5809 0.2494 0.025 Uiso 1 1 calc R . .
C9 C 0.2252(4) 0.4896(2) 0.0477(5) 0.0135(14) Uani 1 1 d . . .
H9 H 0.2841 0.5063 0.0771 0.016 Uiso 1 1 calc R . .
C10 C 0.2163(4) 0.5094(2) 0.5465(5) 0.0209(16) Uani 1 1 d . . .
H10 H 0.2667 0.4858 0.5727 0.025 Uiso 1 1 calc R . .
C11 C -0.0043(4) 0.4308(3) 0.2523(5) 0.0240(18) Uani 1 1 d . . .
H11 H 0.0105 0.3973 0.2813 0.029 Uiso 1 1 calc R . .
C12 C 0.2370(5) 0.3751(3) 0.4951(5) 0.0256(16) Uani 1 1 d . . .
H12 H 0.3035 0.3801 0.5206 0.031 Uiso 1 1 calc R . .
C13 C 0.2659(4) 0.2404(2) 0.4403(5) 0.0183(15) Uani 1 1 d . . .
H13 H 0.2078 0.2579 0.4113 0.022 Uiso 1 1 calc R . .
C14 C 0.2656(5) 0.0918(3) 0.2489(5) 0.0230(17) Uani 1 1 d . . .
H14 H 0.3292 0.0909 0.2433 0.028 Uiso 1 1 calc R . .
C15 C 0.7480(5) 0.1267(3) 0.5024(5) 0.0270(15) Uani 1 1 d . . .
H15 H 0.8122 0.1371 0.5294 0.032 Uiso 1 1 calc R . .
C16 C 0.7077(4) 0.2571(2) 0.5474(5) 0.0198(15) Uani 1 1 d . . .
H16 H 0.7617 0.2362 0.5767 0.024 Uiso 1 1 calc R . .
N1 N 0.5481(4) 0.3418(2) 0.3730(5) 0.0326(15) Uani 1 1 d . . .
H1A H 0.5935 0.3180 0.3658 0.039 Uiso 1 1 calc R . .
N2 N 0.4357(4) 0.3420(2) 0.0661(5) 0.0329(15) Uani 1 1 d . . .
H2A H 0.3979 0.3159 0.0277 0.039 Uiso 1 1 calc R . .
C17 C 0.5050(4) 0.3646(3) 0.2585(5) 0.035(2) Uani 1 1 d . . .
H17A H 0.4526 0.3882 0.2612 0.042 Uiso 1 1 calc R . .
H17B H 0.5539 0.3845 0.2348 0.042 Uiso 1 1 calc R . .
C18 C 0.4689(5) 0.3227(3) 0.1794(6) 0.044(2) Uani 1 1 d . . .
H18A H 0.5199 0.2972 0.1832 0.053 Uiso 1 1 calc R . .
H18B H 0.4159 0.3051 0.1997 0.053 Uiso 1 1 calc R . .
C19 C 0.5978(5) 0.3823(3) 0.4452(5) 0.0375(19) Uani 1 1 d . . .
H19A H 0.6422 0.3996 0.4108 0.056 Uiso 1 1 calc R . .
H19B H 0.6328 0.3673 0.5148 0.056 Uiso 1 1 calc R . .
H19C H 0.5517 0.4072 0.4582 0.056 Uiso 1 1 calc R . .
C20 C 0.4800(5) 0.3143(3) 0.4199(6) 0.060(3) Uani 1 1 d . . .
H20A H 0.4486 0.2874 0.3691 0.089 Uiso 1 1 calc R . .
H20B H 0.4324 0.3384 0.4322 0.089 Uiso 1 1 calc R . .
H20C H 0.5135 0.2986 0.4894 0.089 Uiso 1 1 calc R . .
C21 C 0.5143(5) 0.3477(4) 0.0130(6) 0.072(3) Uani 1 1 d . . .
H21A H 0.4893 0.3607 -0.0615 0.108 Uiso 1 1 calc R . .
H21B H 0.5443 0.3143 0.0104 0.108 Uiso 1 1 calc R . .
H21C H 0.5611 0.3719 0.0549 0.108 Uiso 1 1 calc R . .
C22 C 0.3735(5) 0.3876(3) 0.0516(5) 0.0337(18) Uani 1 1 d . . .
H22A H 0.3559 0.3977 -0.0255 0.051 Uiso 1 1 calc R . .
H22B H 0.4072 0.4159 0.0961 0.051 Uiso 1 1 calc R . .
H22C H 0.3162 0.3794 0.0747 0.051 Uiso 1 1 calc R . .
N3 N 0.0693(4) 0.6006(2) 0.3988(4) 0.0271(14) Uani 1 1 d . . .
H3A H 0.1065 0.5718 0.3974 0.032 Uiso 1 1 calc R . .
N4 N -0.0520(4) 0.5840(2) 0.0985(4) 0.0277(14) Uani 1 1 d . . .
H4A H -0.0952 0.5580 0.0704 0.033 Uiso 1 1 calc R . .
C23 C 0.0283(4) 0.6180(3) 0.2817(5) 0.0271(17) Uani 1 1 d . . .
H23A H -0.0152 0.6472 0.2799 0.032 Uiso 1 1 calc R . .
H23B H 0.0799 0.6293 0.2497 0.032 Uiso 1 1 calc R . .
C24 C -0.0238(4) 0.5747(3) 0.2175(5) 0.0310(18) Uani 1 1 d . . .
H24A H 0.0166 0.5437 0.2322 0.037 Uiso 1 1 calc R . .
H24B H -0.0813 0.5677 0.2425 0.037 Uiso 1 1 calc R . .
C25 C 0.1316(5) 0.6414(3) 0.4602(5) 0.039(2) Uani 1 1 d . . .
H25A H 0.1798 0.6504 0.4220 0.059 Uiso 1 1 calc R . .
H25B H 0.1628 0.6290 0.5338 0.059 Uiso 1 1 calc R . .
H25C H 0.0936 0.6718 0.4655 0.059 Uiso 1 1 calc R . .
C26 C -0.0052(5) 0.5861(3) 0.4544(6) 0.050(2) Uani 1 1 d . . .
H26A H -0.0452 0.5590 0.4125 0.075 Uiso 1 1 calc R . .
H26B H -0.0442 0.6161 0.4590 0.075 Uiso 1 1 calc R . .
H26C H 0.0249 0.5735 0.5281 0.075 Uiso 1 1 calc R . .
C27 C 0.0268(5) 0.5760(3) 0.0463(6) 0.051(2) Uani 1 1 d . . .
H27A H 0.0044 0.5829 -0.0322 0.076 Uiso 1 1 calc R . .
H27B H 0.0491 0.5405 0.0577 0.076 Uiso 1 1 calc R . .
H27C H 0.0789 0.5994 0.0790 0.076 Uiso 1 1 calc R . .
C28 C -0.1043(5) 0.6318(3) 0.0644(5) 0.0335(18) Uani 1 1 d . . .
H28A H -0.1190 0.6349 -0.0153 0.050 Uiso 1 1 calc R . .
H28B H -0.0654 0.6610 0.0982 0.050 Uiso 1 1 calc R . .
H28C H -0.1633 0.6314 0.0875 0.050 Uiso 1 1 calc 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.070
0 -1 0 0.170
0 0 1 0.040
0 0 -1 0.040
3 0 -1 0.130
-3 0 1 0.090
3 -14 -1 0.125
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
O21 Er1 O9 97.30(16) . . ?
O21 Er1 O23 76.99(15) . . ?
O9 Er1 O23 72.45(14) . . ?
O21 Er1 O15 91.35(15) . . ?
O9 Er1 O15 146.52(14) . . ?
O23 Er1 O15 140.99(15) . . ?
O21 Er1 O17 73.97(14) . . ?
O9 Er1 O17 74.73(15) . . ?
O23 Er1 O17 132.34(15) . . ?
O15 Er1 O17 76.77(14) . . ?
O21 Er1 O19 81.25(14) . . ?
O9 Er1 O19 144.90(14) . . ?
O23 Er1 O19 73.10(14) . . ?
O15 Er1 O19 68.35(14) . . ?
O17 Er1 O19 136.32(14) . . ?
O21 Er1 O1 156.21(16) . . ?
O9 Er1 O1 90.19(17) . . ?
O23 Er1 O1 83.90(17) . . ?
O15 Er1 O1 94.76(17) . . ?
O17 Er1 O1 129.81(15) . . ?
O19 Er1 O1 79.72(16) . . ?
O21 Er1 O2 150.14(15) . . ?
O9 Er1 O2 79.28(15) . . ?
O23 Er1 O2 128.34(15) . . ?
O15 Er1 O2 77.31(15) . . ?
O17 Er1 O2 76.54(14) . . ?
O19 Er1 O2 118.39(15) . . ?
O1 Er1 O2 53.49(15) . . ?
O21 Er1 C1 174.78(18) . . ?
O9 Er1 C1 86.00(18) . . ?
O23 Er1 C1 107.94(18) . . ?
O15 Er1 C1 83.70(18) . . ?
O17 Er1 C1 103.16(17) . . ?
O19 Er1 C1 98.39(17) . . ?
O1 Er1 C1 27.01(16) . . ?
O2 Er1 C1 26.61(15) . . ?
O11 Er2 O10 100.24(16) . . ?
O11 Er2 O24 92.49(17) . 4_565 ?
O10 Er2 O24 142.76(15) . 4_565 ?
O11 Er2 O27 84.16(16) . . ?
O10 Er2 O27 144.13(14) . . ?
O24 Er2 O27 71.51(15) 4_565 . ?
O11 Er2 O26 75.66(15) . 4_565 ?
O10 Er2 O26 73.56(14) . 4_565 ?
O24 Er2 O26 76.04(14) 4_565 4_565 ?
O27 Er2 O26 140.72(15) . 4_565 ?
O11 Er2 O4 154.31(15) . . ?
O10 Er2 O4 83.44(15) . . ?
O24 Er2 O4 99.82(16) 4_565 . ?
O27 Er2 O4 78.60(15) . . ?
O26 Er2 O4 129.12(14) 4_565 . ?
O11 Er2 O25 77.16(14) . . ?
O10 Er2 O25 74.02(15) . . ?
O24 Er2 O25 143.20(15) 4_565 . ?
O27 Er2 O25 72.35(15) . . ?
O26 Er2 O25 132.60(14) 4_565 . ?
O4 Er2 O25 79.53(13) . . ?
O11 Er2 O3 152.11(15) . . ?
O10 Er2 O3 77.03(15) . . ?
O24 Er2 O3 75.60(16) 4_565 . ?
O27 Er2 O3 114.55(16) . . ?
O26 Er2 O3 77.00(14) 4_565 . ?
O4 Er2 O3 53.57(14) . . ?
O25 Er2 O3 126.92(14) . . ?
O11 Er2 C2 178.69(18) . . ?
O10 Er2 C2 78.77(17) . . ?
O24 Er2 C2 87.83(18) 4_565 . ?
O27 Er2 C2 97.15(18) . . ?
O26 Er2 C2 103.20(17) 4_565 . ?
O4 Er2 C2 26.66(15) . . ?
O25 Er2 C2 103.32(16) . . ?
O3 Er2 C2 26.91(14) . . ?
O16 Er3 O29 71.97(14) 2_645 . ?
O16 Er3 O13 146.05(14) 2_645 . ?
O29 Er3 O13 141.92(15) . . ?
O16 Er3 O12 99.63(17) 2_645 . ?
O29 Er3 O12 79.27(16) . . ?
O13 Er3 O12 88.51(16) . . ?
O16 Er3 O32 74.28(16) 2_645 4_565 ?
O29 Er3 O32 133.31(16) . 4_565 ?
O13 Er3 O32 76.02(15) . 4_565 ?
O12 Er3 O32 75.60(14) . 4_565 ?
O16 Er3 O5 92.12(17) 2_645 . ?
O29 Er3 O5 81.80(17) . . ?
O13 Er3 O5 95.02(17) . . ?
O12 Er3 O5 153.33(16) . . ?
O32 Er3 O5 130.90(15) 4_565 . ?
O16 Er3 O31 145.88(14) 2_645 . ?
O29 Er3 O31 74.01(15) . . ?
O13 Er3 O31 68.07(14) . . ?
O12 Er3 O31 76.45(15) . . ?
O32 Er3 O31 134.50(14) 4_565 . ?
O5 Er3 O31 80.40(15) . . ?
O16 Er3 O6 80.21(15) 2_645 . ?
O29 Er3 O6 125.79(15) . . ?
O13 Er3 O6 77.73(15) . . ?
O12 Er3 O6 152.25(15) . . ?
O32 Er3 O6 77.73(14) 4_565 . ?
O5 Er3 O6 53.32(15) . . ?
O31 Er3 O6 118.82(15) . . ?
O16 Er3 C3 87.33(18) 2_645 . ?
O29 Er3 C3 105.31(18) . . ?
O13 Er3 C3 84.39(18) . . ?
O12 Er3 C3 172.66(18) . . ?
O32 Er3 C3 104.35(17) 4_565 . ?
O5 Er3 C3 26.80(15) . . ?
O31 Er3 C3 99.09(17) . . ?
O6 Er3 C3 26.62(15) . . ?
O22 Er4 O30 88.75(18) 1_655 4_565 ?
O22 Er4 O28 100.99(16) 1_655 2_655 ?
O30 Er4 O28 143.01(15) 4_565 2_655 ?
O22 Er4 O14 87.96(16) 1_655 . ?
O30 Er4 O14 72.50(15) 4_565 . ?
O28 Er4 O14 142.60(15) 2_655 . ?
O22 Er4 O20 75.69(15) 1_655 3_666 ?
O30 Er4 O20 142.19(16) 4_565 3_666 ?
O28 Er4 O20 74.54(15) 2_655 3_666 ?
O14 Er4 O20 72.70(15) . 3_666 ?
O22 Er4 O18 76.80(14) 1_655 3_665 ?
O30 Er4 O18 74.78(15) 4_565 3_665 ?
O28 Er4 O18 72.99(14) 2_655 3_665 ?
O14 Er4 O18 144.05(14) . 3_665 ?
O20 Er4 O18 131.90(14) 3_666 3_665 ?
O22 Er4 O8 153.92(15) 1_655 . ?
O30 Er4 O8 105.32(18) 4_565 . ?
O28 Er4 O8 81.08(16) 2_655 . ?
O14 Er4 O8 75.94(15) . . ?
O20 Er4 O8 79.94(14) 3_666 . ?
O18 Er4 O8 127.68(14) 3_665 . ?
O22 Er4 O7 152.34(15) 1_655 . ?
O30 Er4 O7 76.82(18) 4_565 . ?
O28 Er4 O7 78.55(16) 2_655 . ?
O14 Er4 O7 109.38(16) . . ?
O20 Er4 O7 129.27(15) 3_666 . ?
O18 Er4 O7 76.69(15) 3_665 . ?
O8 Er4 O7 53.74(15) . . ?
O22 Er4 C4 178.79(18) 1_655 . ?
O30 Er4 C4 91.1(2) 4_565 . ?
O28 Er4 C4 78.40(17) 2_655 . ?
O14 Er4 C4 93.16(18) . . ?
O20 Er4 C4 105.10(17) 3_666 . ?
O18 Er4 C4 102.01(17) 3_665 . ?
O8 Er4 C4 27.16(15) . . ?
O7 Er4 C4 26.58(15) . . ?
C1 O1 Er1 93.3(4) . . ?
C1 O2 Er1 92.4(4) . . ?
C2 O3 Er2 90.3(4) . . ?
C2 O4 Er2 93.8(4) . . ?
C3 O5 Er3 94.0(4) . . ?
C3 O6 Er3 91.2(4) . . ?
C4 O7 Er4 91.9(4) . . ?
C4 O8 Er4 92.1(4) . . ?
C5 O9 Er1 135.7(4) . . ?
C5 O10 Er2 145.9(4) . . ?
C6 O11 Er2 177.5(5) . . ?
C6 O12 Er3 145.5(5) . . ?
C7 O13 Er3 140.3(4) . . ?
C7 O14 Er4 140.4(4) . . ?
C8 O15 Er1 139.1(5) . . ?
C8 O16 Er3 141.4(4) . 2_655 ?
C9 O17 Er1 132.1(4) . . ?
C9 O18 Er4 130.8(4) . 3_665 ?
C10 O19 Er1 129.3(4) . . ?
C10 O20 Er4 130.5(4) . 3_666 ?
C11 O21 Er1 144.9(5) . . ?
C11 O22 Er4 174.6(4) . 1_455 ?
C12 O23 Er1 137.1(5) . . ?
C12 O24 Er2 136.4(5) . 4_566 ?
C13 O25 Er2 126.9(4) . . ?
C13 O26 Er2 130.1(4) . 4_566 ?
C14 O27 Er2 138.6(5) . . ?
C14 O28 Er4 150.2(5) . 2_645 ?
C15 O29 Er3 137.8(5) . . ?
C15 O30 Er4 146.1(5) . 4_566 ?
C16 O31 Er3 132.4(4) . . ?
C16 O32 Er3 131.3(4) . 4_566 ?
O2 C1 O1 120.1(6) . . ?
O2 C1 Er1 60.9(3) . . ?
O1 C1 Er1 59.6(3) . . ?
O2 C1 H1 119.9 . . ?
O1 C1 H1 119.9 . . ?
Er1 C1 H1 173.2 . . ?
O4 C2 O3 122.3(6) . . ?
O4 C2 Er2 59.5(3) . . ?
O3 C2 Er2 62.8(3) . . ?
O4 C2 H2 118.8 . . ?
O3 C2 H2 118.8 . . ?
Er2 C2 H2 178.0 . . ?
O6 C3 O5 121.1(6) . . ?
O6 C3 Er3 62.2(3) . . ?
O5 C3 Er3 59.2(3) . . ?
O6 C3 H3 119.4 . . ?
O5 C3 H3 119.4 . . ?
Er3 C3 H3 173.9 . . ?
O7 C4 O8 122.2(6) . . ?
O7 C4 Er4 61.5(4) . . ?
O8 C4 Er4 60.7(3) . . ?
O7 C4 H4 118.9 . . ?
O8 C4 H4 118.9 . . ?
Er4 C4 H4 179.3 . . ?
O10 C5 O9 124.7(6) . . ?
O10 C5 H5 117.7 . . ?
O9 C5 H5 117.7 . . ?
O12 C6 O11 127.5(8) . . ?
O12 C6 H6 116.2 . . ?
O11 C6 H6 116.2 . . ?
O14 C7 O13 124.0(6) . . ?
O14 C7 H7 118.0 . . ?
O13 C7 H7 118.0 . . ?
O16 C8 O15 124.9(7) . . ?
O16 C8 H8 117.6 . . ?
O15 C8 H8 117.6 . . ?
O17 C9 O18 124.5(5) . . ?
O17 C9 H9 117.8 . . ?
O18 C9 H9 117.8 . . ?
O20 C10 O19 125.9(6) . . ?
O20 C10 H10 117.1 . . ?
O19 C10 H10 117.1 . . ?
O21 C11 O22 128.7(7) . . ?
O21 C11 H11 115.6 . . ?
O22 C11 H11 115.6 . . ?
O23 C12 O24 125.3(7) . . ?
O23 C12 H12 117.4 . . ?
O24 C12 H12 117.4 . . ?
O25 C13 O26 123.3(6) . . ?
O25 C13 H13 118.4 . . ?
O26 C13 H13 118.4 . . ?
O27 C14 O28 126.7(7) . . ?
O27 C14 H14 116.7 . . ?
O28 C14 H14 116.7 . . ?
O30 C15 O29 126.0(8) . . ?
O30 C15 H15 117.0 . . ?
O29 C15 H15 117.0 . . ?
O31 C16 O32 124.5(6) . . ?
O31 C16 H16 117.8 . . ?
O32 C16 H16 117.8 . . ?
C19 N1 C20 112.2(6) . . ?
C19 N1 C17 108.9(5) . . ?
C20 N1 C17 114.5(5) . . ?
C19 N1 H1A 106.9 . . ?
C20 N1 H1A 106.9 . . ?
C17 N1 H1A 106.9 . . ?
C22 N2 C18 115.5(5) . . ?
C22 N2 C21 112.8(6) . . ?
C18 N2 C21 112.2(6) . . ?
C22 N2 H2A 105.1 . . ?
C18 N2 H2A 105.1 . . ?
C21 N2 H2A 105.1 . . ?
C18 C17 N1 109.8(7) . . ?
C18 C17 H17A 109.7 . . ?
N1 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N1 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 112.0(6) . . ?
N2 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 N3 C26 111.0(5) . . ?
C25 N3 C23 109.5(5) . . ?
C26 N3 C23 112.7(5) . . ?
C25 N3 H3A 107.8 . . ?
C26 N3 H3A 107.8 . . ?
C23 N3 H3A 107.8 . . ?
C28 N4 C24 115.2(5) . . ?
C28 N4 C27 113.1(6) . . ?
C24 N4 C27 112.9(5) . . ?
C28 N4 H4A 104.8 . . ?
C24 N4 H4A 104.8 . . ?
C27 N4 H4A 104.8 . . ?
C24 C23 N3 109.1(6) . . ?
C24 C23 H23A 109.9 . . ?
N3 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N3 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N4 C24 C23 113.9(5) . . ?
N4 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N4 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 O21 2.304(4) . ?
Er1 O9 2.317(4) . ?
Er1 O23 2.331(4) . ?
Er1 O15 2.333(4) . ?
Er1 O17 2.356(4) . ?
Er1 O19 2.366(4) . ?
Er1 O1 2.380(4) . ?
Er1 O2 2.409(4) . ?
Er1 C1 2.753(6) . ?
Er2 O11 2.234(5) . ?
Er2 O10 2.304(4) . ?
Er2 O24 2.311(4) 4_565 ?
Er2 O27 2.325(4) . ?
Er2 O26 2.375(4) 4_565 ?
Er2 O4 2.385(4) . ?
Er2 O25 2.387(4) . ?
Er2 O3 2.454(4) . ?
Er2 C2 2.760(6) . ?
Er3 O16 2.317(4) 2_645 ?
Er3 O29 2.318(4) . ?
Er3 O13 2.327(4) . ?
Er3 O12 2.327(4) . ?
Er3 O32 2.346(4) 4_565 ?
Er3 O5 2.355(4) . ?
Er3 O31 2.355(4) . ?
Er3 O6 2.419(4) . ?
Er3 C3 2.733(6) . ?
Er4 O22 2.269(4) 1_655 ?
Er4 O30 2.288(4) 4_565 ?
Er4 O28 2.289(4) 2_655 ?
Er4 O14 2.328(4) . ?
Er4 O20 2.366(4) 3_666 ?
Er4 O18 2.381(4) 3_665 ?
Er4 O8 2.402(4) . ?
Er4 O7 2.421(5) . ?
Er4 C4 2.752(7) . ?
O1 C1 1.252(7) . ?
O2 C1 1.234(7) . ?
O3 C2 1.249(7) . ?
O4 C2 1.241(7) . ?
O5 C3 1.235(7) . ?
O6 C3 1.225(7) . ?
O7 C4 1.232(7) . ?
O8 C4 1.257(7) . ?
O9 C5 1.252(7) . ?
O10 C5 1.233(7) . ?
O11 C6 1.247(7) . ?
O12 C6 1.214(7) . ?
O13 C7 1.253(6) . ?
O14 C7 1.232(6) . ?
O15 C8 1.238(7) . ?
O16 C8 1.238(7) . ?
O16 Er3 2.317(4) 2_655 ?
O17 C9 1.242(6) . ?
O18 C9 1.248(6) . ?
O18 Er4 2.381(4) 3_665 ?
O19 C10 1.256(6) . ?
O20 C10 1.233(6) . ?
O20 Er4 2.366(4) 3_666 ?
O21 C11 1.214(7) . ?
O22 C11 1.236(6) . ?
O22 Er4 2.269(4) 1_455 ?
O23 C12 1.233(7) . ?
O24 C12 1.239(7) . ?
O24 Er2 2.311(4) 4_566 ?
O25 C13 1.244(6) . ?
O26 C13 1.267(6) . ?
O26 Er2 2.375(4) 4_566 ?
O27 C14 1.218(7) . ?
O28 C14 1.233(7) . ?
O28 Er4 2.289(4) 2_645 ?
O29 C15 1.241(7) . ?
O30 C15 1.224(8) . ?
O30 Er4 2.288(4) 4_566 ?
O31 C16 1.243(6) . ?
O32 C16 1.243(6) . ?
O32 Er3 2.346(4) 4_566 ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N1 C19 1.462(8) . ?
N1 C20 1.471(8) . ?
N1 C17 1.544(8) . ?
N1 H1A 0.9300 . ?
N2 C22 1.478(8) . ?
N2 C18 1.480(8) . ?
N2 C21 1.482(8) . ?
N2 H2A 0.9300 . ?
C17 C18 1.485(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N3 C25 1.483(8) . ?
N3 C26 1.491(8) . ?
N3 C23 1.518(7) . ?
N3 H3A 0.9300 . ?
N4 C28 1.467(7) . ?
N4 C24 1.476(7) . ?
N4 C27 1.485(7) . ?
N4 H4A 0.9300 . ?
C23 C24 1.480(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O31 0.93 2.06 2.855(7) 142.7 .
N1 H1A O13 0.93 2.29 3.082(7) 142.2 .
N2 H2A O26 0.93 2.10 2.897(7) 142.9 4_565
N2 H2A O25 0.93 2.23 3.086(7) 152.3 4_565
N3 H3A O19 0.93 1.91 2.809(7) 160.9 .
N3 H3A O15 0.93 2.63 3.283(7) 128.0 .
N4 H4A O18 0.93 1.87 2.773(6) 162.8 3_565
N4 H4A O17 0.93 2.45 3.184(6) 135.5 3_565
