#------------------------------------------------------------------------------
#$Date: 2017-11-18 04:44:15 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044794.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_7044794
loop_
_publ_author_name
'Fondo, Matilde'
'Corredoira-Vázquez, Julio'
'Herrera-Lanzós, Antia'
'Garcia-Deibe, Ana M.'
'Sanmartin Matalobos, Jesus'
'Herrera, Juan Manuel'
'Colacio, Enrique'
'Nuñez, Cristina'
_publ_section_title
;
 Improving the SMM and luminescent properties of lanthanide complexes with
 LnO9 cores in the presence of ZnII: an emissive Zn2Dy single ion magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03438E
_journal_year                    2017
_chemical_formula_moiety         'C33 H38 Er N5 O10, 2(N O3)'
_chemical_formula_sum            'C33 H38 Er N7 O16'
_chemical_formula_weight         955.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-01 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.362(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0570(6)
_cell_length_b                   17.6505(12)
_cell_length_c                   11.8657(8)
_cell_measurement_reflns_used    1965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.835
_cell_measurement_theta_min      2.295
_cell_volume                     1974.7(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29223
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         1.831
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5, (Bruker AXS, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       needle
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.122
_refine_diff_density_min         -3.797
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1455P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2990
_reflns_number_total             3748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03438e2.cif
_cod_data_source_block           '[Er(H3L)(H2O)(NO3)](NO3)2'
_cod_database_code               7044794
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.59640(5) 0.2500 0.89453(5) 0.0284(3) Uani 1 2 d S T P . .
O1 O 0.5264(9) 0.1244(4) 0.8681(7) 0.052(2) Uani 1 1 d . . . . .
O2 O 0.7527(7) 0.1757(4) 0.8169(7) 0.0436(17) Uani 1 1 d . . . . .
O3 O 0.3596(11) 0.2500 0.8577(9) 0.044(2) Uani 1 2 d S TU P . .
O4 O 0.4896(11) 0.2500 0.6856(9) 0.043(2) Uani 1 2 d S T P . .
O1W O 0.8221(10) 0.2500 1.0453(9) 0.041(2) Uani 1 2 d S T P . .
H1W1 H 0.8572 0.2036 1.0876 0.062 Uiso 1 1 d R U . . .
O10 O 0.5720(8) 0.1893(4) 1.0764(6) 0.0400(16) Uani 1 1 d . . . . .
N10 N 0.5699(11) 0.2500 1.1322(10) 0.034(3) Uani 1 2 d S T P . .
O11 O 0.5715(11) 0.2500 1.2354(9) 0.049(3) Uani 1 2 d S T P . .
C1 C 0.5306(13) 0.0674(6) 0.8031(9) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.6311(11) 0.0618(5) 0.7410(8) 0.035(2) Uani 1 1 d . . . . .
C2A C 0.7381(11) 0.1187(6) 0.7586(9) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.8050 0.1103 0.7197 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6301(13) -0.0022(6) 0.6702(10) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.6971 -0.0041 0.6303 0.056 Uiso 1 1 calc R U . . .
C4 C 0.5392(13) -0.0617(6) 0.6552(9) 0.043(3) Uani 1 1 d . . . . .
C4A C 0.5417(15) -0.1298(7) 0.5800(10) 0.058(3) Uani 1 1 d . . . . .
H4A1 H 0.6393 -0.1397 0.5845 0.087 Uiso 1 1 calc R U . . .
H4A2 H 0.4821 -0.1203 0.4963 0.087 Uiso 1 1 calc R U . . .
H4A3 H 0.5053 -0.1739 0.6102 0.087 Uiso 1 1 calc R U . . .
C5 C 0.4430(13) -0.0578(6) 0.7173(9) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.3778 -0.0982 0.7087 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4398(13) 0.0032(6) 0.7911(9) 0.045(3) Uani 1 1 d . . . . .
C7 C 0.3459(12) -0.0006(6) 0.8573(10) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.2892 -0.0448 0.8482 0.055 Uiso 1 1 calc R U . . .
N1 N 0.3324(11) 0.0511(5) 0.9281(8) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.3887 0.0907 0.9405 0.061 Uiso 1 1 d R U . . .
C8 C 0.2259(13) 0.0488(6) 0.9915(10) 0.047(3) Uani 1 1 d . . . . .
H8A H 0.1765 -0.0007 0.9772 0.056 Uiso 1 1 calc R U . . .
H8B H 0.2751 0.0549 1.0792 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1223(12) 0.1103(6) 0.9456(10) 0.047(3) Uani 1 1 d . . . . .
H9A H 0.0439 0.1038 0.9771 0.056 Uiso 1 1 calc R U . . .
H9B H 0.0818 0.1072 0.8569 0.056 Uiso 1 1 calc R U . . .
N2 N 0.1882(9) 0.1877(4) 0.9815(6) 0.0346(18) Uani 1 1 d . . . . .
H2 H 0.2816 0.1867 0.9691 0.042 Uiso 0.5 1 d R U P . .
C10 C 0.1081(13) 0.2500 0.9092(11) 0.031(3) Uani 1 2 d S TU P . .
H10 H 0.0080 0.2500 0.9076 0.037 Uiso 1 2 calc R U P . .
C11 C 0.1126(15) 0.2500 0.7870(12) 0.033(3) Uani 1 2 d S TU P . .
C12 C 0.2428(13) 0.2500 0.7666(11) 0.027(3) Uani 1 2 d S T P . .
C13 C 0.2367(14) 0.2500 0.6453(11) 0.031(3) Uani 1 2 d S T P . .
C13A C 0.3630(15) 0.2500 0.6153(11) 0.033(3) Uani 1 2 d S T P . .
H13A H 0.3492 0.2500 0.5320 0.040 Uiso 1 2 calc R U P . .
C14 C 0.115(2) 0.2500 0.5519(15) 0.075(6) Uani 1 2 d S T P . .
H14 H 0.1166 0.2634 0.4749 0.090 Uiso 0.5 1 calc R U P . .
C15 C -0.016(2) 0.2309(10) 0.5632(17) 0.043(4) Uani 0.5 1 d . U P . .
C15A C -0.164(3) 0.2202(13) 0.466(2) 0.059(5) Uani 0.5 1 d . U P . .
H15A H -0.2330 0.2070 0.5037 0.089 Uiso 0.5 1 calc R U P . .
H15B H -0.1929 0.2674 0.4201 0.089 Uiso 0.5 1 calc R U P . .
H15C H -0.1595 0.1795 0.4108 0.089 Uiso 0.5 1 calc R U P . .
C16 C -0.017(2) 0.2500 0.6883(15) 0.055(4) Uani 1 2 d S TU P . .
H16 H -0.1039 0.2617 0.6999 0.066 Uiso 0.5 1 calc R U P . .
C17 C 0.2200(13) 0.2076(6) 1.1088(9) 0.046(3) Uani 1 1 d . . . . .
H17A H 0.3136 0.1875 1.1595 0.056 Uiso 1 1 calc R U . . .
H17B H 0.1464 0.1875 1.1386 0.056 Uiso 1 1 calc R U . . .
N20 N 0.0005(13) 0.0909(8) 0.2265(15) 0.064(4) Uani 0.814(12) 1 d . . P A 1
O20 O 0.0175(19) 0.0222(10) 0.2329(18) 0.149(9) Uani 0.814(12) 1 d . . P A 1
O21 O 0.077(2) 0.1296(9) 0.3031(13) 0.116(6) Uani 0.814(12) 1 d . . P A 1
O22 O -0.0847(15) 0.1148(7) 0.1393(17) 0.115(7) Uani 0.814(12) 1 d . . P A 1
N20' N -0.008(9) -0.058(3) 0.436(7) 0.19(6) Uiso 0.186(12) 1 d D . P A 2
O20' O -0.092(8) -0.026(4) 0.469(6) 0.12(3) Uiso 0.186(12) 1 d D . P A 2
O21' O -0.063(10) -0.077(5) 0.328(7) 0.17(4) Uiso 0.186(12) 1 d D . P A 2
O22' O 0.116(9) -0.075(5) 0.488(8) 0.16(4) Uiso 0.186(12) 1 d D . P A 2
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
O3 Er1 O1 74.0(2) . .
O3 Er1 O1 74.0(2) . 4_565
O1 Er1 O1 146.7(5) . 4_565
O3 Er1 O4 74.4(3) . .
O1 Er1 O4 81.4(2) . .
O1 Er1 O4 81.4(2) 4_565 .
O3 Er1 O1W 144.9(4) . .
O1 Er1 O1W 105.7(2) . .
O1 Er1 O1W 105.7(2) 4_565 .
O4 Er1 O1W 140.7(3) . .
O3 Er1 O2 133.9(2) . 4_565
O1 Er1 O2 131.6(3) . 4_565
O1 Er1 O2 69.0(3) 4_565 4_565
O4 Er1 O2 73.7(3) . 4_565
O1W Er1 O2 73.2(3) . 4_565
O3 Er1 O2 133.9(2) . .
O1 Er1 O2 69.0(3) . .
O1 Er1 O2 131.6(3) 4_565 .
O4 Er1 O2 73.7(3) . .
O1W Er1 O2 73.2(3) . .
O2 Er1 O2 64.5(3) 4_565 .
O3 Er1 O10 75.8(3) . .
O1 Er1 O10 65.8(2) . .
O1 Er1 O10 114.3(2) 4_565 .
O4 Er1 O10 140.4(2) . .
O1W Er1 O10 72.6(3) . .
O2 Er1 O10 145.1(2) 4_565 .
O2 Er1 O10 111.3(2) . .
O3 Er1 O10 75.8(3) . 4_565
O1 Er1 O10 114.3(2) . 4_565
O1 Er1 O10 65.8(2) 4_565 4_565
O4 Er1 O10 140.4(2) . 4_565
O1W Er1 O10 72.6(3) . 4_565
O2 Er1 O10 111.3(2) 4_565 4_565
O2 Er1 O10 145.1(2) . 4_565
O10 Er1 O10 50.8(3) . 4_565
O3 Er1 N10 75.2(3) . .
O1 Er1 N10 90.30(19) . .
O1 Er1 N10 90.30(19) 4_565 .
O4 Er1 N10 149.5(3) . .
O1W Er1 N10 69.8(3) . .
O2 Er1 N10 130.2(2) 4_565 .
O2 Er1 N10 130.2(2) . .
O10 Er1 N10 25.42(16) . .
O10 Er1 N10 25.42(16) 4_565 .
C1 O1 Er1 139.8(7) . .
C2A O2 Er1 134.2(7) . .
C12 O3 Er1 138.7(9) . .
C13A O4 Er1 133.7(9) . .
Er1 O1W H1W1 118.7 . .
N10 O10 Er1 96.5(6) . .
O11 N10 O10 122.0(6) . .
O11 N10 O10 122.0(6) . 4_565
O10 N10 O10 116.0(11) . 4_565
O11 N10 Er1 174.4(9) . .
O10 N10 Er1 58.0(6) . .
O10 N10 Er1 58.0(6) 4_565 .
O1 C1 C6 122.0(10) . .
O1 C1 C2 122.5(9) . .
C6 C1 C2 115.4(9) . .
C3 C2 C2A 119.9(10) . .
C3 C2 C1 119.9(10) . .
C2A C2 C1 120.0(9) . .
O2 C2A C2 127.3(10) . .
O2 C2A H2A 116.3 . .
C2 C2A H2A 116.3 . .
C4 C3 C2 124.2(11) . .
C4 C3 H3 117.9 . .
C2 C3 H3 117.9 . .
C3 C4 C5 116.5(10) . .
C3 C4 C4A 123.1(11) . .
C5 C4 C4A 120.4(11) . .
C4 C4A H4A1 109.5 . .
C4 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C4 C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C6 C5 C4 122.4(10) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C7 118.3(10) . .
C5 C6 C1 121.4(10) . .
C7 C6 C1 120.3(10) . .
N1 C7 C6 124.9(10) . .
N1 C7 H7 117.6 . .
C6 C7 H7 117.6 . .
C7 N1 C8 124.4(10) . .
C7 N1 H1A 117.8 . .
C8 N1 H1A 117.8 . .
C9 C8 N1 109.3(9) . .
C9 C8 H8A 109.8 . .
N1 C8 H8A 109.8 . .
C9 C8 H8B 109.8 . .
N1 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
C8 C9 N2 112.2(9) . .
C8 C9 H9A 109.2 . .
N2 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
N2 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C10 N2 C17 107.7(8) . .
C10 N2 C9 114.7(7) . .
C17 N2 C9 114.9(8) . .
C10 N2 H2 106.4 . .
C17 N2 H2 106.0 . .
C9 N2 H2 106.5 . .
N2 C10 N2 98.3(9) . 4_565
N2 C10 C11 112.5(8) . .
N2 C10 C11 112.5(8) 4_565 .
N2 C10 H10 111.0 . .
N2 C10 H10 111.0 4_565 .
C11 C10 H10 111.0 . .
C12 C11 C16 120.0(13) . .
C12 C11 C10 121.3(12) . .
C16 C11 C10 118.6(13) . .
O3 C12 C11 119.0(12) . .
O3 C12 C13 123.7(12) . .
C11 C12 C13 117.3(11) . .
C14 C13 C12 123.0(13) . .
C14 C13 C13A 115.5(12) . .
C12 C13 C13A 121.5(11) . .
O4 C13A C13 128.1(11) . .
O4 C13A H13A 116.0 . .
C13 C13A H13A 116.0 . .
C13 C14 C15 122.6(15) . .
C13 C14 H14 118.7 . .
C15 C14 H14 118.7 . .
C14 C15 C16 111.3(15) . .
C14 C15 C15A 130.1(18) . .
C16 C15 C15A 115.2(18) . .
C15 C15A H15A 109.5 . .
C15 C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C15 C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C11 C16 C15 119.0(16) . .
C11 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
N2 C17 C17 103.8(5) . 4_565
N2 C17 H17A 111.0 . .
C17 C17 H17A 111.0 4_565 .
N2 C17 H17B 111.0 . .
C17 C17 H17B 111.0 4_565 .
H17A C17 H17B 109.0 . .
O22 N20 O21 123.6(17) . .
O22 N20 O20 117.1(17) . .
O21 N20 O20 119.0(17) . .
O20' N20' O22' 132(8) . .
O20' N20' O21' 111(7) . .
O22' N20' O21' 117(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.266(10) .
Er1 O1 2.314(7) .
Er1 O1 2.314(7) 4_565
Er1 O4 2.334(10) .
Er1 O1W 2.351(9) .
Er1 O2 2.460(7) 4_565
Er1 O2 2.460(7) .
Er1 O10 2.496(7) .
Er1 O10 2.497(7) 4_565
Er1 N10 2.923(12) .
O1 C1 1.277(12) .
O2 C2A 1.200(11) .
O3 C12 1.290(15) .
O4 C13A 1.256(16) .
O1W H1W1 0.9612 .
O10 N10 1.263(9) .
N10 O11 1.219(14) .
N10 O10 1.263(9) 4_565
C1 C6 1.431(15) .
C1 C2 1.447(15) .
C2 C3 1.405(14) .
C2 C2A 1.433(14) .
C2A H2A 0.9500 .
C3 C4 1.363(16) .
C3 H3 0.9500 .
C4 C5 1.408(16) .
C4 C4A 1.503(15) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5 C6 1.394(15) .
C5 H5 0.9500 .
C6 C7 1.425(16) .
C7 N1 1.279(14) .
C7 H7 0.9500 .
N1 C8 1.508(15) .
N1 H1A 0.8800 .
C8 C9 1.472(14) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.513(13) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N2 C10 1.454(11) .
N2 C17 1.473(12) .
N2 H2 1.0000 .
C10 N2 1.454(11) 4_565
C10 C11 1.466(17) .
C10 H10 1.0000 .
C11 C12 1.412(18) .
C11 C16 1.42(2) .
C12 C13 1.419(17) .
C13 C14 1.33(2) .
C13 C13A 1.433(18) .
C13A H13A 0.9500 .
C14 C15 1.41(3) .
C14 H14 0.9500 .
C15 C16 1.53(3) .
C15 C15A 1.55(3) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16 H16 0.9500 .
C17 C17 1.50(2) 4_565
C17 H17A 0.9900 .
C17 H17B 0.9900 .
N20 O22 1.169(18) .
N20 O21 1.183(18) .
N20 O20 1.224(19) .
N20' O20' 1.19(5) .
N20' O22' 1.22(5) .
N20' O21' 1.26(5) .
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
O1W H1W1 N20 0.96 2.66 3.611(15) 168.7 1_656
O1W H1W1 O22 0.96 1.71 2.663(14) 170.2 1_656
C7 H7 O22 0.95 2.45 3.322(18) 153.1 3_556
N1 H1A O1 0.88 1.96 2.638(12) 132.9 .
N1 H1A O10 0.88 2.64 3.451(12) 154.0 .
C8 H8A O20 0.99 2.60 3.18(2) 117.2 3_556
C8 H8A O22 0.99 2.44 3.351(19) 153.6 3_556
C9 H9B O20 0.99 2.57 3.14(2) 116.6 3_556
C9 H9B O21' 0.99 2.19 3.14(8) 159.4 3_556
N2 H2 O3 1.00 2.08 2.847(12) 131.6 .
C17 H17B N20 0.99 2.69 3.634(18) 160.6 1_556
C17 H17B O21 0.99 2.51 3.402(19) 150.3 1_556
C17 H17B O22 0.99 2.66 3.60(2) 159.6 1_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Er1 O10 N10 O11 -173.3(10) . .
Er1 O10 N10 O10 3.7(11) . 4_565
Er1 O1 C1 C6 -162.2(8) . .
Er1 O1 C1 C2 20.7(19) . .
O1 C1 C2 C3 -179.7(10) . .
C6 C1 C2 C3 3.0(14) . .
O1 C1 C2 C2A 4.8(15) . .
C6 C1 C2 C2A -172.5(9) . .
Er1 O2 C2A C2 -19.0(16) . .
C3 C2 C2A O2 -179.5(10) . .
C1 C2 C2A O2 -4.0(16) . .
C2A C2 C3 C4 175.2(10) . .
C1 C2 C3 C4 -0.3(16) . .
C2 C3 C4 C5 -1.2(16) . .
C2 C3 C4 C4A -179.3(10) . .
C3 C4 C5 C6 -0.2(16) . .
C4A C4 C5 C6 177.9(10) . .
C4 C5 C6 C7 -175.4(10) . .
C4 C5 C6 C1 3.1(17) . .
O1 C1 C6 C5 178.3(11) . .
C2 C1 C6 C5 -4.4(16) . .
O1 C1 C6 C7 -3.2(17) . .
C2 C1 C6 C7 174.1(10) . .
C5 C6 C7 N1 180.0(11) . .
C1 C6 C7 N1 1.5(18) . .
C6 C7 N1 C8 175.8(11) . .
C7 N1 C8 C9 -114.3(12) . .
N1 C8 C9 N2 -68.1(12) . .
C8 C9 N2 C10 160.8(9) . .
C8 C9 N2 C17 -73.7(12) . .
C17 N2 C10 N2 41.5(12) . 4_565
C9 N2 C10 N2 170.7(6) . 4_565
C17 N2 C10 C11 160.0(9) . .
C9 N2 C10 C11 -70.8(12) . .
N2 C10 C11 C12 -54.9(7) . .
N2 C10 C11 C12 54.9(7) 4_565 .
N2 C10 C11 C16 125.1(7) . .
N2 C10 C11 C16 -125.1(7) 4_565 .
Er1 O3 C12 C11 180.000(6) . .
Er1 O3 C12 C13 0.000(8) . .
C16 C11 C12 O3 180.000(5) . .
C10 C11 C12 O3 0.000(7) . .
C16 C11 C12 C13 0.000(6) . .
C10 C11 C12 C13 180.000(6) . .
O3 C12 C13 C14 180.000(6) . .
C11 C12 C13 C14 0.000(7) . .
O3 C12 C13 C13A 0.000(6) . .
C11 C12 C13 C13A 180.000(5) . .
Er1 O4 C13A C13 0.000(7) . .
C14 C13 C13A O4 180.000(5) . .
C12 C13 C13A O4 0.000(6) . .
C12 C13 C14 C15 -16.5(9) . .
C13A C13 C14 C15 163.5(9) . .
C13 C14 C15 C16 28.9(15) . .
C13 C14 C15 C15A -173.4(15) . .
C12 C11 C16 C15 14.7(8) . .
C10 C11 C16 C15 -165.3(8) . .
C14 C15 C16 C11 -27.8(15) . .
C15A C15 C16 C11 171.0(12) . .
C10 N2 C17 C17 -26.5(8) . 4_565
C9 N2 C17 C17 -155.6(6) . 4_565
