#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316442.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_4316442
loop_
_publ_author_name
'Ghulam Abbas'
'Yanhua Lan'
'George E. Kostakis'
'Wolfgang Wernsdorfer'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
Annie K. Powell
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_phone       '+49 721 608 2135'
_publ_section_title
;
 Series of Isostructural Planar Lanthanide Complexes
 [LnIII4(μ3-OH)2(mdeaH)2(piv)8] with Single Molecule Magnet Behavior for
 the Dy4 Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8067
_journal_page_last               8072
_journal_paper_doi               10.1021/ic1011605
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C50 H98 Er4 N2 O22'
_chemical_formula_weight         1748.34
_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                109.510(1)
_cell_angle_beta                 98.647(1)
_cell_angle_gamma                102.853(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5786(6)
_cell_length_b                   12.4649(7)
_cell_length_c                   12.7065(7)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.18
_cell_volume                     1634.15(15)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11442
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    5.152
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.507
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0434
_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)+(0.0516P)²+2.4605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                5660
_reflns_number_total             7106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011605_si_002_4.cif
_cod_data_source_block           ga19
_cod_original_cell_volume        1634.14(15)
_cod_database_code               4316442
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
Er1 Er 0.39850(2) 0.33510(3) 0.39520(3) 0.02313(9) Uani 1 1 d . . .
Er2 Er 0.72653(2) 0.42022(3) 0.43913(2) 0.02318(9) Uani 1 1 d . . .
O1 O 0.5650(4) 0.4979(4) 0.4246(4) 0.0229(10) Uani 1 1 d D . .
H1 H 0.5587(5) 0.5192(10) 0.369(2) 0.027 Uiso 1 1 calc RD . .
N1 N 0.7472(5) 0.2127(5) 0.4036(5) 0.0318(14) Uani 1 1 d . . .
C1 C 0.7036(7) 0.1862(7) 0.4989(7) 0.0354(17) Uani 1 1 d . . .
H1A H 0.7606 0.2409 0.5737 0.042 Uiso 1 1 calc R . .
H1B H 0.7009 0.1036 0.4898 0.042 Uiso 1 1 calc R . .
C2 C 0.5774(6) 0.2015(7) 0.4972(7) 0.0331(17) Uani 1 1 d . . .
H2A H 0.5158 0.1295 0.4384 0.040 Uiso 1 1 calc R . .
H2B H 0.5596 0.2113 0.5731 0.040 Uiso 1 1 calc R . .
O2 O 0.5698(4) 0.3031(4) 0.4714(4) 0.0243(10) Uani 1 1 d . . .
C3 C 0.8767(7) 0.2155(8) 0.4141(8) 0.044(2) Uani 1 1 d . . .
H3A H 0.8832 0.1333 0.3862 0.053 Uiso 1 1 calc R . .
H3B H 0.9226 0.2566 0.4958 0.053 Uiso 1 1 calc R . .
C4 C 0.9307(7) 0.2821(7) 0.3417(7) 0.0380(18) Uani 1 1 d . . .
H4A H 1.0193 0.2911 0.3523 0.046 Uiso 1 1 calc R . .
H4B H 0.8900 0.2377 0.2590 0.046 Uiso 1 1 calc R . .
O3 O 0.9095(4) 0.3977(5) 0.3820(5) 0.0328(12) Uani 1 1 d D . .
H3 H 0.928(7) 0.448(6) 0.352(7) 0.039 Uiso 1 1 d D . .
C5 C 0.6697(8) 0.1182(7) 0.2949(7) 0.046(2) Uani 1 1 d . . .
H5A H 0.6841 0.0421 0.2891 0.069 Uiso 1 1 calc R . .
H5B H 0.6898 0.1374 0.2298 0.069 Uiso 1 1 calc R . .
H5C H 0.5836 0.1122 0.2934 0.069 Uiso 1 1 calc R . .
O4 O 0.7136(4) 0.5395(4) 0.6376(4) 0.0253(10) Uani 1 1 d . . .
O5 O 0.8650(4) 0.4647(4) 0.6204(4) 0.0278(10) Uani 1 1 d . . .
C6 C 0.8018(6) 0.5126(6) 0.6835(6) 0.0250(14) Uani 1 1 d . A .
C7 C 0.8296(6) 0.5330(6) 0.8108(6) 0.0305(16) Uani 1 1 d D . .
C8A C 0.9600(10) 0.6210(11) 0.8668(10) 0.062(4) Uani 0.72 1 d PD A 1
H8A1 H 0.9815 0.6355 0.9490 0.093 Uiso 0.72 1 calc PR A 1
H8A2 H 0.9623 0.6963 0.8576 0.093 Uiso 0.72 1 calc PR A 1
H8A3 H 1.0186 0.5867 0.8293 0.093 Uiso 0.72 1 calc PR A 1
C9A C 0.8316(11) 0.4167(9) 0.8242(9) 0.043(3) Uani 0.72 1 d PD A 1
H9A1 H 0.8493 0.4298 0.9062 0.065 Uiso 0.72 1 calc PR A 1
H9A2 H 0.8951 0.3880 0.7905 0.065 Uiso 0.72 1 calc PR A 1
H9A3 H 0.7519 0.3573 0.7847 0.065 Uiso 0.72 1 calc PR A 1
C10A C 0.7401(12) 0.5843(13) 0.8725(10) 0.068(5) Uani 0.72 1 d PD A 1
H10A H 0.7618 0.5940 0.9534 0.102 Uiso 0.72 1 calc PR A 1
H10B H 0.6573 0.5301 0.8360 0.102 Uiso 0.72 1 calc PR A 1
H10C H 0.7435 0.6618 0.8680 0.102 Uiso 0.72 1 calc PR A 1
C8B C 0.858(2) 0.6638(13) 0.882(2) 0.047(7) Uiso 0.28 1 d PD A 2
H8B1 H 0.7966 0.6954 0.8503 0.071 Uiso 0.28 1 calc PR A 2
H8B2 H 0.9391 0.7061 0.8798 0.071 Uiso 0.28 1 calc PR A 2
H8B3 H 0.8559 0.6750 0.9616 0.071 Uiso 0.28 1 calc PR A 2
C9B C 0.925(2) 0.480(3) 0.845(4) 0.097(15) Uiso 0.28 1 d PD A 2
H9B1 H 0.8999 0.3942 0.7988 0.145 Uiso 0.28 1 calc PR A 2
H9B2 H 0.9368 0.4932 0.9266 0.145 Uiso 0.28 1 calc PR A 2
H9B3 H 1.0026 0.5175 0.8313 0.145 Uiso 0.28 1 calc PR A 2
C10B C 0.7041(18) 0.466(2) 0.820(3) 0.075(11) Uiso 0.28 1 d PD A 2
H10D H 0.6820 0.3823 0.7684 0.112 Uiso 0.28 1 calc PR A 2
H10E H 0.6420 0.5018 0.7968 0.112 Uiso 0.28 1 calc PR A 2
H10F H 0.7086 0.4724 0.8991 0.112 Uiso 0.28 1 calc PR A 2
O6 O 0.7101(5) 0.7275(4) 0.4868(5) 0.0386(13) Uani 1 1 d . . .
O7 O 0.8192(4) 0.6012(5) 0.4371(4) 0.0322(11) Uani 1 1 d . . .
C11 C 0.7775(6) 0.6832(6) 0.4274(6) 0.0287(16) Uani 1 1 d . B .
C12 C 0.8026(6) 0.7326(6) 0.3354(6) 0.0384(18) Uani 1 1 d D . .
C13A C 0.8764(13) 0.8661(10) 0.4013(12) 0.050(4) Uiso 0.60 1 d PD B 1
H13A H 0.8955 0.9021 0.3459 0.074 Uiso 0.60 1 calc PR B 1
H13B H 0.9525 0.8724 0.4519 0.074 Uiso 0.60 1 calc PR B 1
H13C H 0.8277 0.9077 0.4476 0.074 Uiso 0.60 1 calc PR B 1
C14A C 0.6866(13) 0.7273(16) 0.2589(14) 0.069(5) Uiso 0.60 1 d PD B 1
H14A H 0.7070 0.7591 0.2009 0.103 Uiso 0.60 1 calc PR B 1
H14B H 0.6423 0.7750 0.3057 0.103 Uiso 0.60 1 calc PR B 1
H14C H 0.6352 0.6445 0.2205 0.103 Uiso 0.60 1 calc PR B 1
C15A C 0.8792(12) 0.6695(14) 0.2651(12) 0.032(4) Uiso 0.60 1 d PD B 1
H15A H 0.8944 0.7026 0.2068 0.049 Uiso 0.60 1 calc PR B 1
H15B H 0.8357 0.5844 0.2270 0.049 Uiso 0.60 1 calc PR B 1
H15C H 0.9573 0.6807 0.3158 0.049 Uiso 0.60 1 calc PR B 1
C13B C 0.820(2) 0.8651(12) 0.371(2) 0.069(8) Uiso 0.40 1 d PD B 2
H13D H 0.8356 0.8888 0.3070 0.103 Uiso 0.40 1 calc PR B 2
H13E H 0.8900 0.9088 0.4379 0.103 Uiso 0.40 1 calc PR B 2
H13F H 0.7464 0.8834 0.3911 0.103 Uiso 0.40 1 calc PR B 2
C14B C 0.6738(16) 0.669(2) 0.249(2) 0.080(9) Uiso 0.40 1 d PD B 2
H14D H 0.6573 0.5829 0.2240 0.120 Uiso 0.40 1 calc PR B 2
H14E H 0.6724 0.6918 0.1822 0.120 Uiso 0.40 1 calc PR B 2
H14F H 0.6111 0.6938 0.2874 0.120 Uiso 0.40 1 calc PR B 2
C15B C 0.896(2) 0.695(3) 0.273(3) 0.11(2) Uiso 0.40 1 d PD B 2
H15D H 0.8813 0.6090 0.2481 0.170 Uiso 0.40 1 calc PR B 2
H15E H 0.9783 0.7360 0.3239 0.170 Uiso 0.40 1 calc PR B 2
H15F H 0.8909 0.7167 0.2048 0.170 Uiso 0.40 1 calc PR B 2
O8 O 0.4516(4) 0.2959(4) 0.2177(4) 0.0313(11) Uani 1 1 d . . .
O9 O 0.6533(4) 0.3427(5) 0.2461(4) 0.0341(12) Uani 1 1 d . . .
C16 C 0.5474(7) 0.3013(6) 0.1821(6) 0.0280(15) Uani 1 1 d . C .
C17 C 0.5355(6) 0.2587(7) 0.0512(6) 0.0383(18) Uani 1 1 d D . .
C18A C 0.6321(11) 0.1989(13) 0.0198(9) 0.087(5) Uani 0.84 1 d PD C 1
H18D H 0.6163 0.1247 0.0335 0.131 Uiso 0.84 1 calc PR C 1
H18E H 0.7127 0.2520 0.0671 0.131 Uiso 0.84 1 calc PR C 1
H18F H 0.6302 0.1810 -0.0618 0.131 Uiso 0.84 1 calc PR C 1
C19A C 0.5533(10) 0.3692(9) 0.0207(9) 0.059(3) Uani 0.84 1 d PD C 1
H19D H 0.4997 0.4152 0.0532 0.088 Uiso 0.84 1 calc PR C 1
H19E H 0.5329 0.3446 -0.0633 0.088 Uiso 0.84 1 calc PR C 1
H19F H 0.6386 0.4185 0.0525 0.088 Uiso 0.84 1 calc PR C 1
C20A C 0.4081(9) 0.1739(9) -0.0138(8) 0.058(3) Uani 0.84 1 d PD C 1
H20D H 0.3888 0.1121 0.0177 0.088 Uiso 0.84 1 calc PR C 1
H20E H 0.4060 0.1368 -0.0955 0.088 Uiso 0.84 1 calc PR C 1
H20F H 0.3479 0.2184 -0.0051 0.088 Uiso 0.84 1 calc PR C 1
C18B C 0.505(5) 0.1232(17) 0.014(4) 0.050(13) Uiso 0.16 1 d PD C 2
H18A H 0.5573 0.1039 0.0681 0.075 Uiso 0.16 1 calc PR C 2
H18B H 0.5175 0.0886 -0.0635 0.075 Uiso 0.16 1 calc PR C 2
H18C H 0.4189 0.0905 0.0124 0.075 Uiso 0.16 1 calc PR C 2
C19B C 0.664(4) 0.305(5) 0.037(8) 0.11(3) Uiso 0.16 1 d PD C 2
H19A H 0.7211 0.2751 0.0764 0.163 Uiso 0.16 1 calc PR C 2
H19B H 0.6904 0.3921 0.0700 0.163 Uiso 0.16 1 calc PR C 2
H19C H 0.6630 0.2770 -0.0453 0.163 Uiso 0.16 1 calc PR C 2
C20B C 0.445(6) 0.288(6) -0.027(8) 0.38(15) Uiso 0.16 1 d PD C 2
H20A H 0.4479 0.2496 -0.1074 0.577 Uiso 0.16 1 calc PR C 2
H20B H 0.4656 0.3741 -0.0057 0.577 Uiso 0.16 1 calc PR C 2
H20C H 0.3620 0.2581 -0.0191 0.577 Uiso 0.16 1 calc PR C 2
O10 O 0.3453(4) 0.1237(4) 0.3100(4) 0.0338(12) Uani 1 1 d . . .
O11 O 0.2077(4) 0.2092(5) 0.2681(5) 0.0424(14) Uani 1 1 d . . .
C21 C 0.2387(6) 0.1160(6) 0.2606(6) 0.0328(16) Uani 1 1 d . . .
C22 C 0.1478(7) -0.0061(6) 0.1885(7) 0.0365(18) Uani 1 1 d . . .
C23 C 0.1797(8) -0.1011(8) 0.2259(9) 0.059(3) Uani 1 1 d . . .
H23A H 0.1756 -0.0836 0.3062 0.089 Uiso 1 1 calc R . .
H23B H 0.2626 -0.1025 0.2191 0.089 Uiso 1 1 calc R . .
H23C H 0.1217 -0.1788 0.1767 0.089 Uiso 1 1 calc R . .
C24 C 0.0186(7) -0.0013(8) 0.1990(8) 0.050(2) Uani 1 1 d . . .
H24A H 0.0133 0.0137 0.2787 0.075 Uiso 1 1 calc R . .
H24B H -0.0409 -0.0774 0.1476 0.075 Uiso 1 1 calc R . .
H24C H 0.0008 0.0629 0.1775 0.075 Uiso 1 1 calc R . .
C25 C 0.1524(8) -0.0297(8) 0.0629(7) 0.053(2) Uani 1 1 d . . .
H25A H 0.2348 -0.0311 0.0544 0.079 Uiso 1 1 calc R . .
H25B H 0.1317 0.0337 0.0417 0.079 Uiso 1 1 calc R . .
H25C H 0.0936 -0.1065 0.0126 0.079 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_
_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
O2 Er1 O6 93.39(17) . 2_666 ?
O2 Er1 O4 152.13(16) . 2_666 ?
O6 Er1 O4 97.20(17) 2_666 2_666 ?
O2 Er1 O1 71.77(15) . . ?
O6 Er1 O1 134.83(17) 2_666 . ?
O4 Er1 O1 82.59(15) 2_666 . ?
O2 Er1 O8 90.66(16) . . ?
O6 Er1 O8 150.13(18) 2_666 . ?
O4 Er1 O8 92.79(16) 2_666 . ?
O1 Er1 O8 74.30(16) . . ?
O2 Er1 O11 134.20(17) . . ?
O6 Er1 O11 76.1(2) 2_666 . ?
O4 Er1 O11 73.56(17) 2_666 . ?
O1 Er1 O11 143.71(18) . . ?
O8 Er1 O11 79.89(18) . . ?
O2 Er1 O10 79.13(16) . . ?
O6 Er1 O10 75.97(18) 2_666 . ?
O4 Er1 O10 128.46(16) 2_666 . ?
O1 Er1 O10 137.49(16) . . ?
O8 Er1 O10 75.78(17) . . ?
O11 Er1 O10 55.08(17) . . ?
O2 Er1 O1 87.58(15) . 2_666 ?
O6 Er1 O1 71.03(16) 2_666 2_666 ?
O4 Er1 O1 71.80(15) 2_666 2_666 ?
O1 Er1 O1 66.06(17) . 2_666 ?
O8 Er1 O1 138.77(16) . 2_666 ?
O11 Er1 O1 127.90(16) . 2_666 ?
O10 Er1 O1 143.50(17) . 2_666 ?
O2 Er2 O9 94.56(18) . . ?
O2 Er2 O7 148.87(17) . . ?
O9 Er2 O7 91.53(19) . . ?
O2 Er2 O1 72.75(16) . . ?
O9 Er2 O1 79.97(16) . . ?
O7 Er2 O1 78.34(16) . . ?
O2 Er2 O3 135.28(17) . . ?
O9 Er2 O3 80.56(18) . . ?
O7 Er2 O3 75.84(17) . . ?
O1 Er2 O3 147.02(17) . . ?
O2 Er2 O5 94.79(16) . . ?
O9 Er2 O5 156.96(16) . . ?
O7 Er2 O5 91.28(17) . . ?
O1 Er2 O5 122.95(15) . . ?
O3 Er2 O5 77.98(16) . . ?
O2 Er2 O4 75.50(16) . . ?
O9 Er2 O4 150.86(16) . . ?
O7 Er2 O4 84.46(16) . . ?
O1 Er2 O4 70.95(15) . . ?
O3 Er2 O4 125.76(16) . . ?
O5 Er2 O4 52.16(14) . . ?
O2 Er2 N1 67.51(17) . . ?
O9 Er2 N1 82.66(19) . . ?
O7 Er2 N1 143.62(18) . . ?
O1 Er2 N1 134.86(17) . . ?
O3 Er2 N1 67.78(18) . . ?
O5 Er2 N1 81.57(17) . . ?
O4 Er2 N1 116.83(17) . . ?
Er2 O1 Er1 101.96(17) . . ?
Er2 O1 Er1 106.89(17) . 2_666 ?
Er1 O1 Er1 113.94(17) . 2_666 ?
Er2 O1 H1 111.2 . . ?
Er1 O1 H1 111.2 . . ?
Er1 O1 H1 111.2 2_666 . ?
C5 N1 C3 110.8(6) . . ?
C5 N1 C1 107.2(6) . . ?
C3 N1 C1 110.1(6) . . ?
C5 N1 Er2 115.6(5) . . ?
C3 N1 Er2 110.0(4) . . ?
C1 N1 Er2 102.7(4) . . ?
N1 C1 C2 109.4(6) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
O2 C2 C1 110.4(6) . . ?
O2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
O2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 O2 Er2 123.3(4) . . ?
C2 O2 Er1 126.5(4) . . ?
Er2 O2 Er1 106.87(18) . . ?
N1 C3 C4 108.7(6) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
O3 C4 C3 106.5(6) . . ?
O3 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O3 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C4 O3 Er2 121.0(4) . . ?
C4 O3 H3 123(6) . . ?
Er2 O3 H3 105(6) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O4 Er1 156.7(4) . 2_666 ?
C6 O4 Er2 91.6(4) . . ?
Er1 O4 Er2 102.99(17) 2_666 . ?
C6 O5 Er2 96.3(4) . . ?
O5 C6 O4 118.3(6) . . ?
O5 C6 C7 120.1(6) . . ?
O4 C6 C7 121.6(6) . . ?
C9B C7 C8B 113.3(12) . . ?
C10A C7 C9A 110.0(7) . . ?
C9B C7 C6 113.4(18) . . ?
C8B C7 C6 109.5(12) . . ?
C10A C7 C6 113.3(7) . . ?
C9A C7 C6 109.5(6) . . ?
C9B C7 C10B 110.3(12) . . ?
C8B C7 C10B 109.1(11) . . ?
C6 C7 C10B 100.6(15) . . ?
C10A C7 C8A 109.2(7) . . ?
C9A C7 C8A 107.5(7) . . ?
C6 C7 C8A 107.2(7) . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C11 O6 Er1 132.0(5) . 2_666 ?
C11 O7 Er2 131.8(4) . . ?
O6 C11 O7 124.4(7) . . ?
O6 C11 C12 115.0(7) . . ?
O7 C11 C12 120.6(6) . . ?
C14A C12 C15A 111.0(8) . . ?
C15B C12 C13B 111.1(12) . . ?
C15B C12 C11 117.2(17) . . ?
C14A C12 C11 112.3(9) . . ?
C15A C12 C11 110.8(8) . . ?
C13B C12 C11 115.1(12) . . ?
C14A C12 C13A 107.5(8) . . ?
C15A C12 C13A 108.8(8) . . ?
C11 C12 C13A 106.1(8) . . ?
C15B C12 C14B 107.8(12) . . ?
C13B C12 C14B 106.1(11) . . ?
C11 C12 C14B 97.7(12) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16 O8 Er1 137.5(5) . . ?
C16 O9 Er2 133.1(4) . . ?
O9 C16 O8 124.4(6) . . ?
O9 C16 C17 117.2(6) . . ?
O8 C16 C17 118.4(6) . . ?
C18A C17 C20A 110.6(7) . . ?
C18A C17 C19A 109.9(8) . . ?
C20A C17 C19A 108.9(7) . . ?
C20B C17 C18B 108.9(17) . . ?
C20B C17 C19B 108.8(17) . . ?
C18B C17 C19B 108.0(16) . . ?
C18A C17 C16 110.2(7) . . ?
C20B C17 C16 122(4) . . ?
C20A C17 C16 110.2(6) . . ?
C19A C17 C16 107.1(6) . . ?
C18B C17 C16 103(2) . . ?
C19B C17 C16 106(3) . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17 C18B H18A 109.5 . . ?
C17 C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C17 C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C17 C19B H19A 109.5 . . ?
C17 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C17 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C17 C20B H20A 109.5 . . ?
C17 C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C17 C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C21 O10 Er1 92.1(4) . . ?
C21 O11 Er1 92.3(4) . . ?
O10 C21 O11 120.4(6) . . ?
O10 C21 C22 119.8(7) . . ?
O11 C21 C22 119.7(6) . . ?
O10 C21 Er1 60.4(4) . . ?
O11 C21 Er1 60.2(3) . . ?
C22 C21 Er1 178.3(6) . . ?
C23 C22 C21 111.2(7) . . ?
C23 C22 C25 111.6(7) . . ?
C21 C22 C25 106.2(6) . . ?
C23 C22 C24 110.7(7) . . ?
C21 C22 C24 109.1(6) . . ?
C25 C22 C24 107.9(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 O2 2.250(4) . ?
Er1 O6 2.313(5) 2_666 ?
Er1 O4 2.341(4) 2_666 ?
Er1 O1 2.347(4) . ?
Er1 O8 2.349(5) . ?
Er1 O11 2.375(5) . ?
Er1 O10 2.380(5) . ?
Er1 O1 2.427(4) 2_666 ?
Er2 O2 2.245(4) . ?
Er2 O9 2.258(5) . ?
Er2 O7 2.283(5) . ?
Er2 O1 2.300(4) . ?
Er2 O3 2.384(5) . ?
Er2 O5 2.413(5) . ?
Er2 O4 2.510(5) . ?
Er2 N1 2.545(6) . ?
O1 Er1 2.427(4) 2_666 ?
O1 H1 0.8382 . ?
N1 C5 1.473(9) . ?
N1 C3 1.477(9) . ?
N1 C1 1.486(9) . ?
C1 C2 1.513(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.427(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.542(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.450(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O3 H3 0.84(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O4 C6 1.264(8) . ?
O4 Er1 2.341(4) 2_666 ?
O5 C6 1.259(8) . ?
C6 C7 1.522(9) . ?
C7 C9B 1.494(14) . ?
C7 C8B 1.507(14) . ?
C7 C10A 1.516(10) . ?
C7 C9A 1.521(10) . ?
C7 C10B 1.546(14) . ?
C7 C8A 1.552(10) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O6 C11 1.254(8) . ?
O6 Er1 2.313(5) 2_666 ?
O7 C11 1.256(9) . ?
C11 C12 1.526(10) . ?
C12 C15B 1.508(15) . ?
C12 C14A 1.510(12) . ?
C12 C15A 1.511(11) . ?
C12 C13B 1.516(14) . ?
C12 C13A 1.556(11) . ?
C12 C14B 1.567(14) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
O8 C16 1.257(8) . ?
O9 C16 1.252(8) . ?
C16 C17 1.541(10) . ?
C17 C18A 1.509(10) . ?
C17 C20B 1.526(17) . ?
C17 C20A 1.527(10) . ?
C17 C19A 1.531(10) . ?
C17 C18B 1.533(17) . ?
C17 C19B 1.535(17) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
O10 C21 1.266(8) . ?
O11 C21 1.268(8) . ?
C21 C22 1.526(10) . ?
C22 C23 1.510(12) . ?
C22 C25 1.534(11) . ?
C22 C24 1.535(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O3 H3 O5 0.84(4) 2.32(7) 2.797(7) 116(6) 2_766
