#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179564 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503326.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_4503326
loop_
_publ_author_name
'Yao, Yali'
'Che, Yunxia'
'Zheng, Jimin'
_publ_section_title
;
 The Coordination Chemistry of Benzimidazole-5,6-dicarboxylic Acid with
 Mn(II), Ni(II), and Ln(III) Complexes (Ln = Tb, Ho, Er, Lu)
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2299
_journal_paper_doi               10.1021/cg7010106
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C36 H22 Er2 N8 O18'
_chemical_formula_weight         1189.14
_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                 108.4110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6818(16)
_cell_length_b                   12.6689(11)
_cell_length_c                   15.4333(13)
_cell_measurement_reflns_used    8336
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.20
_cell_volume                     3465.8(5)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            19695
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.15
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    4.913
_exptl_absorpt_correction_T_max  0.5070
_exptl_absorpt_correction_T_min  0.4112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7098
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0247
_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)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                6020
_reflns_number_total             7098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010106-file002.cif
_cod_data_source_block           070516cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4503326
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
C1 C 0.3020(2) 0.4739(3) 0.1659(2) 0.0145(8) Uani 1 1 d .
C2 C 0.3117(2) 0.3837(3) 0.1168(2) 0.0150(8) Uani 1 1 d .
C3 C 0.2542(2) 0.3111(3) 0.0859(2) 0.0157(8) Uani 1 1 d .
H3 H 0.2598 0.2521 0.0528 0.019 Uiso 1 1 calc R
C4 C 0.1877(2) 0.3292(3) 0.1060(2) 0.0146(8) Uani 1 1 d .
C5 C 0.17740(19) 0.4180(3) 0.1537(2) 0.0144(8) Uani 1 1 d .
C6 C 0.2354(2) 0.4918(3) 0.1846(3) 0.0179(8) Uani 1 1 d .
H6 H 0.2294 0.5513 0.2169 0.022 Uiso 1 1 calc R
C7 C 0.0773(2) 0.3244(3) 0.1270(2) 0.0180(8) Uani 1 1 d .
H7 H 0.0299 0.3002 0.1252 0.022 Uiso 1 1 calc R
C8 C 0.38703(19) 0.3572(3) 0.1052(2) 0.0134(8) Uani 1 1 d .
C9 C 0.3637(2) 0.5555(3) 0.1976(3) 0.0154(8) Uani 1 1 d .
C10 C 0.2253(2) 0.4292(3) 0.4154(2) 0.0162(8) Uani 1 1 d .
H10 H 0.2249 0.4928 0.4453 0.019 Uiso 1 1 calc R
C11 C 0.16241(19) 0.3662(3) 0.3880(2) 0.0135(8) Uani 1 1 d .
C12 C 0.1634(2) 0.2678(3) 0.3447(2) 0.0134(8) Uani 1 1 d .
C13 C 0.2286(2) 0.2338(3) 0.3281(3) 0.0187(8) Uani 1 1 d .
H13 H 0.2304 0.1686 0.3012 0.022 Uiso 1 1 calc R
C14 C 0.29082(19) 0.2998(3) 0.3527(2) 0.0148(8) Uani 1 1 d .
C15 C 0.28917(19) 0.3951(3) 0.3971(2) 0.0158(8) Uani 1 1 d .
C16 C 0.3985(2) 0.3816(3) 0.3729(3) 0.0210(9) Uani 1 1 d .
H16 H 0.4465 0.3975 0.3708 0.025 Uiso 1 1 calc R
C17 C 0.0953(2) 0.1985(3) 0.3172(3) 0.0157(8) Uani 1 1 d .
C18 C 0.09066(19) 0.4109(3) 0.4021(2) 0.0115(7) Uani 1 1 d .
C19 C 0.18895(19) 0.8668(3) 0.3856(2) 0.0119(7) Uani 1 1 d .
C20 C 0.19419(19) 0.7826(3) 0.3286(2) 0.0150(8) Uani 1 1 d .
C21 C 0.2595(2) 0.7677(3) 0.3051(3) 0.0181(8) Uani 1 1 d .
H21 H 0.2627 0.7121 0.2671 0.022 Uiso 1 1 calc R
C22 C 0.3199(2) 0.8363(3) 0.3386(3) 0.0162(8) Uani 1 1 d .
C23 C 0.3124(2) 0.9205(3) 0.3933(3) 0.0178(8) Uani 1 1 d .
C24 C 0.2481(2) 0.9376(3) 0.4179(3) 0.0194(9) Uani 1 1 d .
H24 H 0.2447 0.9944 0.4546 0.023 Uiso 1 1 calc R
C25 C 0.4229(2) 0.9250(3) 0.3719(3) 0.0197(9) Uani 1 1 d .
H25 H 0.4709 0.9480 0.3749 0.024 Uiso 1 1 calc R
C26 C 0.1194(2) 0.8858(3) 0.4139(3) 0.0163(8) Uani 1 1 d .
C27 C 0.1319(2) 0.7045(3) 0.2932(3) 0.0193(9) Uani 1 1 d .
C28 C 0.33743(19) 0.9001(3) 0.1072(2) 0.0138(8) Uani 1 1 d .
C29 C 0.34042(19) 0.9947(3) 0.1579(2) 0.0148(8) Uani 1 1 d .
C30 C 0.2764(2) 1.0305(3) 0.1767(3) 0.0183(8) Uani 1 1 d .
H30 H 0.2774 1.0926 0.2091 0.022 Uiso 1 1 calc R
C31 C 0.2114(2) 0.9704(3) 0.1457(2) 0.0167(8) Uani 1 1 d .
C32 C 0.2095(2) 0.8793(3) 0.0945(3) 0.0182(8) Uani 1 1 d .
C33 C 0.2720(2) 0.8424(3) 0.0745(3) 0.0184(8) Uani 1 1 d .
H33 H 0.2699 0.7813 0.0404 0.022 Uiso 1 1 calc R
C34 C 0.0980(2) 0.9023(4) 0.1117(3) 0.0298(10) Uani 1 1 d .
H34 H 0.0477 0.8918 0.1077 0.036 Uiso 1 1 calc R
C35 C 0.4116(2) 1.0569(3) 0.1926(3) 0.0166(8) Uani 1 1 d .
C36 C 0.40537(19) 0.8570(3) 0.0861(2) 0.0132(8) Uani 1 1 d .
Er1 Er 0.471854(8) 0.703369(12) 0.275955(11) 0.01212(5) Uani 1 1 d .
Er2 Er 0.024005(8) 0.555375(12) 0.208946(11) 0.01155(5) Uani 1 1 d .
N1 N 0.35857(16) 0.4425(2) 0.4092(2) 0.0189(7) Uani 1 1 d .
H1 H 0.3731 0.5018 0.4360 0.023 Uiso 1 1 calc R
N2 N 0.36090(17) 0.2953(3) 0.3399(2) 0.0207(7) Uani 1 1 d .
H2 H 0.3771 0.2442 0.3145 0.025 Uiso 1 1 calc R
N3 N 0.12274(16) 0.2705(2) 0.0904(2) 0.0187(7) Uani 1 1 d .
H3A H 0.1131 0.2108 0.0625 0.022 Uiso 1 1 calc R
N4 N 0.10547(16) 0.4140(2) 0.1655(2) 0.0161(7) Uani 1 1 d .
N5 N 0.37932(17) 0.9758(3) 0.4129(2) 0.0225(8) Uani 1 1 d .
H5 H 0.3909 1.0322 0.4453 0.027 Uiso 1 1 calc R
N6 N 0.39145(16) 0.8396(2) 0.3269(2) 0.0178(7) Uani 1 1 d .
N7 N 0.13715(18) 0.8404(3) 0.0737(2) 0.0281(8) Uani 1 1 d .
H7B H 0.1201 0.7851 0.0415 0.034 Uiso 1 1 calc R
N8 N 0.14039(17) 0.9805(3) 0.1557(2) 0.0222(8) Uani 1 1 d .
H8 H 0.1265 1.0295 0.1856 0.027 Uiso 1 1 calc R
O1 O 0.39109(15) 0.3508(2) 0.02575(17) 0.0225(6) Uani 1 1 d .
O2 O 0.44022(14) 0.33616(19) 0.17750(17) 0.0174(6) Uani 1 1 d .
O3 O 0.41012(15) 0.5708(2) 0.15593(18) 0.0228(6) Uani 1 1 d .
O4 O 0.36607(14) 0.6090(2) 0.26844(19) 0.0250(7) Uani 1 1 d .
O5 O 0.04613(14) 0.4593(2) 0.33463(17) 0.0211(6) Uani 1 1 d .
O6 O 0.08190(14) 0.4033(2) 0.47754(17) 0.0202(6) Uani 1 1 d .
O7 O 0.09123(14) 0.1219(2) 0.26296(18) 0.0219(6) Uani 1 1 d .
O8 O 0.04303(15) 0.2158(2) 0.34923(19) 0.0280(7) Uani 1 1 d .
O9 O 0.13133(15) 0.6500(2) 0.2241(2) 0.0339(8) Uani 1 1 d .
O10 O 0.08137(16) 0.6927(2) 0.3294(2) 0.0309(7) Uani 1 1 d .
O11 O 0.12097(16) 0.8519(2) 0.49074(19) 0.0299(7) Uani 1 1 d .
O12 O 0.06642(14) 0.9375(2) 0.36132(19) 0.0256(7) Uani 1 1 d .
O13 O 0.44825(14) 0.79498(19) 0.14371(17) 0.0173(6) Uani 1 1 d .
O14 O 0.41293(15) 0.8794(2) 0.01085(17) 0.0234(6) Uani 1 1 d .
O15 O 0.46831(14) 1.0310(2) 0.17195(18) 0.0215(6) Uani 1 1 d .
O16 O 0.41269(14) 1.1384(2) 0.24198(19) 0.0246(6) Uani 1 1 d .
O17 O 0.50829(15) 0.6954(2) 0.43362(17) 0.0230(6) Uani 1 1 d D
H17A H 0.4774 0.6750 0.4601 0.028 Uiso 1 1 d RD
H17B H 0.5461 0.7337 0.4604 0.028 Uiso 1 1 d RD
O18 O 0.01739(15) 0.5840(2) 0.05641(18) 0.0307(7) Uani 1 1 d D
H18A H 0.0512 0.6074 0.0355 0.037 Uiso 1 1 d RD
H18B H -0.0202 0.6216 0.0561 0.037 Uiso 1 1 d RD
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
C6 C1 C2 121.4(3) . .
C6 C1 C9 117.7(3) . .
C2 C1 C9 120.9(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 C8 117.6(3) . .
C1 C2 C8 121.7(3) . .
C2 C3 C4 117.8(3) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
N3 C4 C3 132.2(3) . .
N3 C4 C5 105.6(3) . .
C3 C4 C5 122.2(3) . .
C4 C5 C6 120.0(3) . .
C4 C5 N4 109.6(3) . .
C6 C5 N4 130.3(3) . .
C1 C6 C5 118.1(3) . .
C1 C6 H6 120.9 . .
C5 C6 H6 120.9 . .
N4 C7 N3 114.5(3) . .
N4 C7 H7 122.8 . .
N3 C7 H7 122.8 . .
O1 C8 O2 125.1(3) . .
O1 C8 C2 118.4(3) . .
O2 C8 C2 116.3(3) . .
O3 C9 O4 121.3(3) . .
O3 C9 C1 121.5(3) . .
O4 C9 C1 117.3(3) . .
O3 C9 Er1 65.55(19) . .
O4 C9 Er1 55.77(18) . .
C1 C9 Er1 172.7(3) . .
C11 C10 C15 117.8(3) . .
C11 C10 H10 121.1 . .
C15 C10 H10 121.1 . .
C10 C11 C12 121.3(3) . .
C10 C11 C18 116.3(3) . .
C12 C11 C18 122.3(3) . .
C13 C12 C11 120.1(3) . .
C13 C12 C17 118.9(3) . .
C11 C12 C17 121.0(3) . .
C14 C13 C12 118.1(3) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C13 C14 N2 133.3(4) . .
C13 C14 C15 120.7(3) . .
N2 C14 C15 105.9(3) . .
C10 C15 N1 132.0(4) . .
C10 C15 C14 121.8(3) . .
N1 C15 C14 106.0(3) . .
N2 C16 N1 110.3(3) . .
N2 C16 H16 124.8 . .
N1 C16 H16 124.8 . .
O8 C17 O7 120.3(3) . .
O8 C17 C12 119.2(3) . .
O7 C17 C12 120.4(3) . .
O8 C17 Er2 58.85(19) . 2_545
O7 C17 Er2 61.96(18) . 2_545
C12 C17 Er2 171.6(3) . 2_545
O6 C18 O5 124.5(3) . .
O6 C18 C11 119.3(3) . .
O5 C18 C11 116.0(3) . .
C24 C19 C20 120.7(3) . .
C24 C19 C26 116.8(3) . .
C20 C19 C26 122.5(3) . .
C21 C20 C19 120.4(3) . .
C21 C20 C27 117.5(3) . .
C19 C20 C27 122.1(3) . .
C22 C21 C20 119.7(3) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 118.6(3) . .
C21 C22 N6 131.8(3) . .
C23 C22 N6 109.7(3) . .
N5 C23 C24 131.6(4) . .
N5 C23 C22 105.2(3) . .
C24 C23 C22 123.2(3) . .
C23 C24 C19 117.4(3) . .
C23 C24 H24 121.3 . .
C19 C24 H24 121.3 . .
N6 C25 N5 113.9(3) . .
N6 C25 H25 123.1 . .
N5 C25 H25 123.1 . .
O12 C26 O11 124.9(4) . .
O12 C26 C19 118.1(3) . .
O11 C26 C19 116.9(3) . .
O10 C27 O9 120.3(4) . .
O10 C27 C20 121.9(3) . .
O9 C27 C20 117.8(4) . .
O10 C27 Er2 65.6(2) . .
O9 C27 Er2 54.68(19) . .
C20 C27 Er2 172.5(3) . .
C33 C28 C29 121.6(3) . .
C33 C28 C36 116.1(3) . .
C29 C28 C36 122.3(3) . .
C30 C29 C28 120.1(3) . .
C30 C29 C35 118.7(3) . .
C28 C29 C35 121.2(3) . .
C31 C30 C29 117.8(3) . .
C31 C30 H30 121.1 . .
C29 C30 H30 121.1 . .
C30 C31 N8 132.5(4) . .
C30 C31 C32 120.9(3) . .
N8 C31 C32 106.6(3) . .
N7 C32 C33 131.6(4) . .
N7 C32 C31 106.0(3) . .
C33 C32 C31 122.4(3) . .
C28 C33 C32 117.1(4) . .
C28 C33 H33 121.5 . .
C32 C33 H33 121.5 . .
N8 C34 N7 110.3(4) . .
N8 C34 H34 124.9 . .
N7 C34 H34 124.9 . .
O15 C35 O16 120.7(3) . .
O15 C35 C29 120.2(3) . .
O16 C35 C29 119.0(3) . .
O15 C35 Er1 62.45(19) . 2_655
O16 C35 Er1 59.61(18) . 2_655
C29 C35 Er1 166.9(3) . 2_655
O14 C36 O13 124.3(3) . .
O14 C36 C28 118.0(3) . .
O13 C36 C28 117.6(3) . .
O13 Er1 O4 107.67(10) . .
O13 Er1 O2 79.84(9) . 2_655
O4 Er1 O2 156.96(9) . 2_655
O13 Er1 O17 151.47(9) . .
O4 Er1 O17 89.60(10) . .
O2 Er1 O17 76.09(9) 2_655 .
O13 Er1 O16 89.89(9) . 2_645
O4 Er1 O16 127.50(9) . 2_645
O2 Er1 O16 73.05(9) 2_655 2_645
O17 Er1 O16 97.45(9) . 2_645
O13 Er1 O15 133.26(9) . 2_645
O4 Er1 O15 81.31(9) . 2_645
O2 Er1 O15 109.85(8) 2_655 2_645
O17 Er1 O15 70.51(9) . 2_645
O16 Er1 O15 53.45(8) 2_645 2_645
O13 Er1 O3 76.33(9) . .
O4 Er1 O3 54.54(9) . .
O2 Er1 O3 147.15(9) 2_655 .
O17 Er1 O3 131.67(9) . .
O16 Er1 O3 84.56(9) 2_645 .
O15 Er1 O3 72.67(8) 2_645 .
O13 Er1 N6 88.02(9) . .
O4 Er1 N6 77.69(9) . .
O2 Er1 N6 80.92(9) 2_655 .
O17 Er1 N6 73.34(9) . .
O16 Er1 N6 153.84(9) 2_645 .
O15 Er1 N6 137.97(9) 2_645 .
O3 Er1 N6 120.09(9) . .
O13 Er1 C9 92.63(10) . .
O4 Er1 C9 27.52(10) . .
O2 Er1 C9 172.40(10) 2_655 .
O17 Er1 C9 111.44(10) . .
O16 Er1 C9 106.16(10) 2_645 .
O15 Er1 C9 74.58(9) 2_645 .
O3 Er1 C9 27.04(10) . .
N6 Er1 C9 99.98(10) . .
O13 Er1 C35 114.66(10) . 2_645
O4 Er1 C35 106.08(10) . 2_645
O2 Er1 C35 89.47(10) 2_655 2_645
O17 Er1 C35 80.40(10) . 2_645
O16 Er1 C35 27.31(10) 2_645 2_645
O15 Er1 C35 26.51(10) 2_645 2_645
O3 Er1 C35 80.43(10) . 2_645
N6 Er1 C35 153.50(10) . 2_645
C9 Er1 C35 92.79(10) . 2_645
O5 Er2 O12 87.80(10) . 2_545
O5 Er2 O9 106.47(11) . .
O12 Er2 O9 153.58(10) 2_545 .
O5 Er2 O18 154.11(10) . .
O12 Er2 O18 80.00(10) 2_545 .
O9 Er2 O18 77.76(11) . .
O5 Er2 O8 136.18(10) . 2
O12 Er2 O8 99.04(10) 2_545 2
O9 Er2 O8 86.08(10) . 2
O18 Er2 O8 68.82(10) . 2
O5 Er2 O7 88.03(9) . 2
O12 Er2 O7 75.47(9) 2_545 2
O9 Er2 O7 125.99(9) . 2
O18 Er2 O7 110.49(9) . 2
O8 Er2 O7 53.06(9) 2 2
O5 Er2 O10 79.38(10) . .
O12 Er2 O10 152.67(10) 2_545 .
O9 Er2 O10 53.68(10) . .
O18 Er2 O10 120.50(10) . .
O8 Er2 O10 75.08(10) 2 .
O7 Er2 O10 80.03(9) 2 .
O5 Er2 N4 83.32(10) . .
O12 Er2 N4 80.14(9) 2_545 .
O9 Er2 N4 79.61(10) . .
O18 Er2 N4 72.20(10) . .
O8 Er2 N4 140.48(10) 2 .
O7 Er2 N4 154.39(9) 2 .
O10 Er2 N4 121.55(9) . .
O5 Er2 C27 93.25(11) . .
O12 Er2 C27 178.35(10) 2_545 .
O9 Er2 C27 26.93(11) . .
O18 Er2 C27 99.53(11) . .
O8 Er2 C27 79.33(10) 2 .
O7 Er2 C27 103.29(10) 2 .
O10 Er2 C27 26.75(10) . .
N4 Er2 C27 101.23(10) . .
O5 Er2 C17 113.67(10) . 2
O12 Er2 C17 85.32(10) 2_545 2
O9 Er2 C17 107.93(11) . 2
O18 Er2 C17 88.17(10) . 2
O8 Er2 C17 26.29(10) 2 2
O7 Er2 C17 26.91(10) 2 2
O10 Er2 C17 78.07(10) . 2
N4 Er2 C17 157.25(10) . 2
C27 Er2 C17 93.09(11) . 2
O5 Er2 H18B 165.3 . .
O12 Er2 H18B 77.6 2_545 .
O9 Er2 H18B 86.3 . .
O18 Er2 H18B 20.6 . .
O8 Er2 H18B 50.1 2 .
O7 Er2 H18B 90.3 2 .
O10 Er2 H18B 114.7 . .
N4 Er2 H18B 92.0 . .
C27 Er2 H18B 101.4 . .
C17 Er2 H18B 67.7 2 .
C16 N1 C15 108.7(3) . .
C16 N1 H1 125.6 . .
C15 N1 H1 125.6 . .
C16 N2 C14 108.9(3) . .
C16 N2 H2 125.5 . .
C14 N2 H2 125.5 . .
C7 N3 C4 106.8(3) . .
C7 N3 H3A 126.6 . .
C4 N3 H3A 126.6 . .
C7 N4 C5 103.5(3) . .
C7 N4 Er2 122.4(2) . .
C5 N4 Er2 132.3(2) . .
C25 N5 C23 107.2(3) . .
C25 N5 H5 126.4 . .
C23 N5 H5 126.4 . .
C25 N6 C22 104.0(3) . .
C25 N6 Er1 120.4(2) . .
C22 N6 Er1 133.7(2) . .
C34 N7 C32 108.9(3) . .
C34 N7 H7B 125.6 . .
C32 N7 H7B 125.6 . .
C34 N8 C31 108.3(3) . .
C34 N8 H8 125.9 . .
C31 N8 H8 125.9 . .
C8 O2 Er1 135.5(2) . 2_645
C9 O3 Er1 87.4(2) . .
C9 O4 Er1 96.7(2) . .
C18 O5 Er2 151.4(2) . .
C17 O7 Er2 91.1(2) . 2_545
C17 O8 Er2 94.9(2) . 2_545
C27 O9 Er2 98.4(2) . .
C27 O10 Er2 87.6(2) . .
C26 O12 Er2 167.8(3) . 2
C36 O13 Er1 148.3(2) . .
C35 O15 Er1 91.0(2) . 2_655
C35 O16 Er1 93.1(2) . 2_655
Er1 O17 H17A 120.2 . .
Er1 O17 H17B 114.3 . .
H17A O17 H17B 121.9 . .
Er2 O18 H18A 128.7 . .
Er2 O18 H18B 82.8 . .
H18A O18 H18B 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.383(5) .
C1 C2 1.413(5) .
C1 C9 1.511(5) .
C2 C3 1.380(5) .
C2 C8 1.512(5) .
C3 C4 1.391(5) .
C3 H3 0.9300 .
C4 N3 1.378(4) .
C4 C5 1.391(5) .
C5 C6 1.396(5) .
C5 N4 1.413(5) .
C6 H6 0.9300 .
C7 N4 1.312(5) .
C7 N3 1.345(5) .
C7 H7 0.9300 .
C8 O1 1.254(4) .
C8 O2 1.266(4) .
C9 O3 1.247(5) .
C9 O4 1.275(4) .
C9 Er1 2.740(3) .
C10 C11 1.372(5) .
C10 C15 1.379(5) .
C10 H10 0.9300 .
C11 C12 1.417(5) .
C11 C18 1.533(5) .
C12 C13 1.390(5) .
C12 C17 1.492(5) .
C13 C14 1.384(5) .
C13 H13 0.9300 .
C14 N2 1.385(5) .
C14 C15 1.393(5) .
C15 N1 1.387(4) .
C16 N2 1.313(5) .
C16 N1 1.315(5) .
C16 H16 0.9300 .
C17 O8 1.246(5) .
C17 O7 1.269(4) .
C17 Er2 2.802(4) 2_545
C18 O6 1.229(4) .
C18 O5 1.268(4) .
C19 C24 1.388(5) .
C19 C20 1.405(5) .
C19 C26 1.515(5) .
C20 C21 1.391(5) .
C20 C27 1.494(5) .
C21 C22 1.388(5) .
C21 H21 0.9300 .
C22 C23 1.396(5) .
C22 N6 1.405(5) .
C23 N5 1.381(5) .
C23 C24 1.386(5) .
C24 H24 0.9300 .
C25 N6 1.320(5) .
C25 N5 1.343(5) .
C25 H25 0.9300 .
C26 O12 1.249(4) .
C26 O11 1.253(4) .
C27 O10 1.247(5) .
C27 O9 1.268(5) .
C27 Er2 2.769(4) .
C28 C33 1.376(5) .
C28 C29 1.423(5) .
C28 C36 1.508(5) .
C29 C30 1.392(5) .
C29 C35 1.492(5) .
C30 C31 1.385(5) .
C30 H30 0.9300 .
C31 N8 1.389(5) .
C31 C32 1.393(5) .
C32 N7 1.378(5) .
C32 C33 1.379(5) .
C33 H33 0.9300 .
C34 N8 1.316(5) .
C34 N7 1.328(5) .
C34 H34 0.9300 .
C35 O15 1.243(4) .
C35 O16 1.279(4) .
C35 Er1 2.784(4) 2_655
C36 O14 1.247(4) .
C36 O13 1.265(4) .
Er1 O13 2.267(2) .
Er1 O4 2.281(3) .
Er1 O2 2.302(2) 2_655
Er1 O17 2.313(2) .
Er1 O16 2.405(3) 2_645
Er1 O15 2.469(2) 2_645
Er1 O3 2.497(3) .
Er1 N6 2.569(3) .
Er1 C35 2.784(4) 2_645
Er2 O5 2.215(2) .
Er2 O12 2.259(2) 2_545
Er2 O9 2.284(3) .
Er2 O18 2.346(3) .
Er2 O8 2.407(3) 2
Er2 O7 2.474(3) 2
Er2 O10 2.524(3) .
Er2 N4 2.573(3) .
Er2 C17 2.802(4) 2
Er2 H18B 2.3920 .
N1 H1 0.8600 .
N2 H2 0.8600 .
N3 H3A 0.8600 .
N5 H5 0.8600 .
N7 H7B 0.8600 .
N8 H8 0.8600 .
O2 Er1 2.302(2) 2_645
O7 Er2 2.474(3) 2_545
O8 Er2 2.407(3) 2_545
O12 Er2 2.259(2) 2
O15 Er1 2.469(2) 2_655
O16 Er1 2.405(3) 2_655
O17 H17A 0.8454 .
O17 H17B 0.8491 .
O18 H18A 0.8476 .
O18 H18B 0.8467 .
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
C6 C1 C2 C3 0.2(6) . .
C9 C1 C2 C3 -178.2(3) . .
C6 C1 C2 C8 -173.0(3) . .
C9 C1 C2 C8 8.6(5) . .
C1 C2 C3 C4 -0.9(5) . .
C8 C2 C3 C4 172.6(3) . .
C2 C3 C4 N3 -175.6(4) . .
C2 C3 C4 C5 1.4(5) . .
N3 C4 C5 C6 176.6(3) . .
C3 C4 C5 C6 -1.2(6) . .
N3 C4 C5 N4 -1.1(4) . .
C3 C4 C5 N4 -178.8(3) . .
C2 C1 C6 C5 0.1(6) . .
C9 C1 C6 C5 178.5(3) . .
C4 C5 C6 C1 0.4(5) . .
N4 C5 C6 C1 177.5(4) . .
C3 C2 C8 O1 65.8(5) . .
C1 C2 C8 O1 -120.8(4) . .
C3 C2 C8 O2 -109.7(4) . .
C1 C2 C8 O2 63.8(5) . .
C6 C1 C9 O3 -150.7(4) . .
C2 C1 C9 O3 27.8(5) . .
C6 C1 C9 O4 28.8(5) . .
C2 C1 C9 O4 -152.7(3) . .
C6 C1 C9 Er1 46(2) . .
C2 C1 C9 Er1 -135.7(18) . .
C15 C10 C11 C12 1.8(5) . .
C15 C10 C11 C18 -175.0(3) . .
C10 C11 C12 C13 -0.8(5) . .
C18 C11 C12 C13 175.8(3) . .
C10 C11 C12 C17 178.5(3) . .
C18 C11 C12 C17 -4.9(5) . .
C11 C12 C13 C14 -1.7(5) . .
C17 C12 C13 C14 179.0(3) . .
C12 C13 C14 N2 -174.0(4) . .
C12 C13 C14 C15 3.2(6) . .
C11 C10 C15 N1 174.5(4) . .
C11 C10 C15 C14 -0.3(5) . .
C13 C14 C15 C10 -2.3(6) . .
N2 C14 C15 C10 175.6(3) . .
C13 C14 C15 N1 -178.3(3) . .
N2 C14 C15 N1 -0.4(4) . .
C13 C12 C17 O8 164.0(4) . .
C11 C12 C17 O8 -15.3(5) . .
C13 C12 C17 O7 -14.9(5) . .
C11 C12 C17 O7 165.8(3) . .
C13 C12 C17 Er2 89.5(19) . 2_545
C11 C12 C17 Er2 -89.9(18) . 2_545
C10 C11 C18 O6 -82.1(4) . .
C12 C11 C18 O6 101.1(4) . .
C10 C11 C18 O5 93.8(4) . .
C12 C11 C18 O5 -83.0(4) . .
C24 C19 C20 C21 1.3(5) . .
C26 C19 C20 C21 -179.4(3) . .
C24 C19 C20 C27 179.6(3) . .
C26 C19 C20 C27 -1.2(5) . .
C19 C20 C21 C22 0.3(6) . .
C27 C20 C21 C22 -178.1(3) . .
C20 C21 C22 C23 -1.7(6) . .
C20 C21 C22 N6 179.4(4) . .
C21 C22 C23 N5 -177.9(3) . .
N6 C22 C23 N5 1.3(4) . .
C21 C22 C23 C24 1.6(6) . .
N6 C22 C23 C24 -179.2(3) . .
N5 C23 C24 C19 179.3(4) . .
C22 C23 C24 C19 -0.1(6) . .
C20 C19 C24 C23 -1.4(5) . .
C26 C19 C24 C23 179.3(3) . .
C24 C19 C26 O12 94.3(4) . .
C20 C19 C26 O12 -84.9(5) . .
C24 C19 C26 O11 -82.8(4) . .
C20 C19 C26 O11 97.9(4) . .
C21 C20 C27 O10 159.6(4) . .
C19 C20 C27 O10 -18.7(6) . .
C21 C20 C27 O9 -20.7(5) . .
C19 C20 C27 O9 161.0(4) . .
C21 C20 C27 Er2 -26(2) . .
C19 C20 C27 Er2 155.4(18) . .
C33 C28 C29 C30 0.9(6) . .
C36 C28 C29 C30 -179.0(3) . .
C33 C28 C29 C35 -179.7(3) . .
C36 C28 C29 C35 0.4(5) . .
C28 C29 C30 C31 0.8(5) . .
C35 C29 C30 C31 -178.6(3) . .
C29 C30 C31 N8 176.8(4) . .
C29 C30 C31 C32 -2.2(6) . .
C30 C31 C32 N7 -179.0(3) . .
N8 C31 C32 N7 1.8(4) . .
C30 C31 C32 C33 2.0(6) . .
N8 C31 C32 C33 -177.3(3) . .
C29 C28 C33 C32 -1.2(5) . .
C36 C28 C33 C32 178.7(3) . .
N7 C32 C33 C28 -179.0(4) . .
C31 C32 C33 C28 -0.2(6) . .
C30 C29 C35 O15 -175.4(3) . .
C28 C29 C35 O15 5.3(5) . .
C30 C29 C35 O16 3.1(5) . .
C28 C29 C35 O16 -176.3(3) . .
C30 C29 C35 Er1 -77.1(13) . 2_655
C28 C29 C35 Er1 103.5(12) . 2_655
C33 C28 C36 O14 84.4(4) . .
C29 C28 C36 O14 -95.7(4) . .
C33 C28 C36 O13 -91.2(4) . .
C29 C28 C36 O13 88.8(4) . .
O3 C9 Er1 O13 52.4(2) . .
O4 C9 Er1 O13 -124.7(2) . .
C1 C9 Er1 O13 -143.1(19) . .
O3 C9 Er1 O4 177.1(4) . .
C1 C9 Er1 O4 -18.4(18) . .
O3 C9 Er1 O2 44.7(8) . 2_655
O4 C9 Er1 O2 -132.4(7) . 2_655
C1 C9 Er1 O2 -150.8(16) . 2_655
O3 C9 Er1 O17 -143.3(2) . .
O4 C9 Er1 O17 39.7(2) . .
C1 C9 Er1 O17 21.2(19) . .
O3 C9 Er1 O16 -38.3(2) . 2_645
O4 C9 Er1 O16 144.6(2) . 2_645
C1 C9 Er1 O16 126.2(19) . 2_645
O3 C9 Er1 O15 -82.0(2) . 2_645
O4 C9 Er1 O15 101.0(2) . 2_645
C1 C9 Er1 O15 82.6(19) . 2_645
O4 C9 Er1 O3 -177.1(4) . .
C1 C9 Er1 O3 165(2) . .
O3 C9 Er1 N6 140.8(2) . .
O4 C9 Er1 N6 -36.3(2) . .
C1 C9 Er1 N6 -54.7(19) . .
O3 C9 Er1 C35 -62.5(2) . 2_645
O4 C9 Er1 C35 120.4(2) . 2_645
C1 C9 Er1 C35 102.0(19) . 2_645
O10 C27 Er2 O5 -58.5(2) . .
O9 C27 Er2 O5 121.0(2) . .
C20 C27 Er2 O5 127(2) . .
O10 C27 Er2 O12 71(4) . 2_545
O9 C27 Er2 O12 -109(4) . 2_545
C20 C27 Er2 O12 -103(4) . 2_545
O10 C27 Er2 O9 -179.5(4) . .
C20 C27 Er2 O9 6.1(18) . .
O10 C27 Er2 O18 144.1(2) . .
O9 C27 Er2 O18 -36.4(3) . .
C20 C27 Er2 O18 -30(2) . .
O10 C27 Er2 O8 78.0(2) . 2
O9 C27 Er2 O8 -102.5(3) . 2
C20 C27 Er2 O8 -96(2) . 2
O10 C27 Er2 O7 30.3(2) . 2
O9 C27 Er2 O7 -150.3(2) . 2
C20 C27 Er2 O7 -144(2) . 2
O9 C27 Er2 O10 179.5(4) . .
C20 C27 Er2 O10 -174(2) . .
O10 C27 Er2 N4 -142.3(2) . .
O9 C27 Er2 N4 37.2(3) . .
C20 C27 Er2 N4 43(2) . .
O10 C27 Er2 C17 55.5(2) . 2
O9 C27 Er2 C17 -125.1(3) . 2
C20 C27 Er2 C17 -119(2) . 2
N2 C16 N1 C15 -2.0(4) . .
C10 C15 N1 C16 -174.0(4) . .
C14 C15 N1 C16 1.4(4) . .
N1 C16 N2 C14 1.7(4) . .
C13 C14 N2 C16 176.7(4) . .
C15 C14 N2 C16 -0.8(4) . .
N4 C7 N3 C4 0.2(4) . .
C3 C4 N3 C7 177.9(4) . .
C5 C4 N3 C7 0.5(4) . .
N3 C7 N4 C5 -0.9(4) . .
N3 C7 N4 Er2 165.7(2) . .
C4 C5 N4 C7 1.2(4) . .
C6 C5 N4 C7 -176.1(4) . .
C4 C5 N4 Er2 -163.5(2) . .
C6 C5 N4 Er2 19.2(6) . .
O5 Er2 N4 C7 84.6(3) . .
O12 Er2 N4 C7 -4.3(3) 2_545 .
O9 Er2 N4 C7 -167.3(3) . .
O18 Er2 N4 C7 -86.9(3) . .
O8 Er2 N4 C7 -96.6(3) 2 .
O7 Er2 N4 C7 13.5(4) 2 .
O10 Er2 N4 C7 157.7(3) . .
C27 Er2 N4 C7 176.6(3) . .
C17 Er2 N4 C7 -55.4(4) 2 .
O5 Er2 N4 C5 -113.2(3) . .
O12 Er2 N4 C5 157.9(3) 2_545 .
O9 Er2 N4 C5 -5.0(3) . .
O18 Er2 N4 C5 75.3(3) . .
O8 Er2 N4 C5 65.6(3) 2 .
O7 Er2 N4 C5 175.8(3) 2 .
O10 Er2 N4 C5 -40.0(3) . .
C27 Er2 N4 C5 -21.2(3) . .
C17 Er2 N4 C5 106.8(4) 2 .
N6 C25 N5 C23 -0.6(5) . .
C24 C23 N5 C25 -179.9(4) . .
C22 C23 N5 C25 -0.4(4) . .
N5 C25 N6 C22 1.3(4) . .
N5 C25 N6 Er1 -164.9(2) . .
C21 C22 N6 C25 177.4(4) . .
C23 C22 N6 C25 -1.6(4) . .
C21 C22 N6 Er1 -19.1(6) . .
C23 C22 N6 Er1 161.9(3) . .
O13 Er1 N6 C25 -89.9(3) . .
O4 Er1 N6 C25 161.5(3) . .
O2 Er1 N6 C25 -9.9(3) 2_655 .
O17 Er1 N6 C25 68.2(3) . .
O16 Er1 N6 C25 -4.2(4) 2_645 .
O15 Er1 N6 C25 99.8(3) 2_645 .
O3 Er1 N6 C25 -162.8(3) . .
C9 Er1 N6 C25 177.8(3) . .
C35 Er1 N6 C25 60.1(4) 2_645 .
O13 Er1 N6 C22 108.7(3) . .
O4 Er1 N6 C22 0.2(3) . .
O2 Er1 N6 C22 -171.2(3) 2_655 .
O17 Er1 N6 C22 -93.1(3) . .
O16 Er1 N6 C22 -165.5(3) 2_645 .
O15 Er1 N6 C22 -61.6(4) 2_645 .
O3 Er1 N6 C22 35.8(4) . .
C9 Er1 N6 C22 16.4(3) . .
C35 Er1 N6 C22 -101.2(4) 2_645 .
N8 C34 N7 C32 0.6(5) . .
C33 C32 N7 C34 177.5(4) . .
C31 C32 N7 C34 -1.5(5) . .
N7 C34 N8 C31 0.6(5) . .
C30 C31 N8 C34 179.4(4) . .
C32 C31 N8 C34 -1.5(4) . .
O1 C8 O2 Er1 -44.5(5) . 2_645
C2 C8 O2 Er1 130.6(3) . 2_645
O4 C9 O3 Er1 2.8(3) . .
C1 C9 O3 Er1 -177.7(3) . .
O13 Er1 O3 C9 -125.5(2) . .
O4 Er1 O3 C9 -1.7(2) . .
O2 Er1 O3 C9 -170.1(2) 2_655 .
O17 Er1 O3 C9 48.1(2) . .
O16 Er1 O3 C9 143.3(2) 2_645 .
O15 Er1 O3 C9 89.9(2) 2_645 .
N6 Er1 O3 C9 -46.0(2) . .
C35 Er1 O3 C9 116.0(2) 2_645 .
O3 C9 O4 Er1 -3.1(4) . .
C1 C9 O4 Er1 177.4(3) . .
O13 Er1 O4 C9 59.5(2) . .
O2 Er1 O4 C9 165.5(2) 2_655 .
O17 Er1 O4 C9 -143.6(2) . .
O16 Er1 O4 C9 -44.5(3) 2_645 .
O15 Er1 O4 C9 -73.2(2) 2_645 .
O3 Er1 O4 C9 1.6(2) . .
N6 Er1 O4 C9 143.4(2) . .
C35 Er1 O4 C9 -63.7(2) 2_645 .
O6 C18 O5 Er2 146.9(4) . .
C11 C18 O5 Er2 -28.7(7) . .
O12 Er2 O5 C18 129.6(5) 2_545 .
O9 Er2 O5 C18 -27.7(5) . .
O18 Er2 O5 C18 68.2(6) . .
O8 Er2 O5 C18 -129.6(5) 2 .
O7 Er2 O5 C18 -154.8(5) 2 .
O10 Er2 O5 C18 -74.6(5) . .
N4 Er2 O5 C18 49.3(5) . .
C27 Er2 O5 C18 -51.6(5) . .
C17 Er2 O5 C18 -146.4(5) 2 .
O8 C17 O7 Er2 -8.1(4) . 2_545
C12 C17 O7 Er2 170.8(3) . 2_545
O7 C17 O8 Er2 8.3(4) . 2_545
C12 C17 O8 Er2 -170.5(3) . 2_545
O10 C27 O9 Er2 0.5(4) . .
C20 C27 O9 Er2 -179.1(3) . .
O5 Er2 O9 C27 -63.2(3) . .
O12 Er2 O9 C27 176.5(2) 2_545 .
O18 Er2 O9 C27 143.2(3) . .
O8 Er2 O9 C27 74.0(2) 2 .
O7 Er2 O9 C27 36.6(3) 2 .
O10 Er2 O9 C27 -0.3(2) . .
N4 Er2 O9 C27 -142.9(3) . .
C17 Er2 O9 C27 59.2(3) 2 .
O9 C27 O10 Er2 -0.5(4) . .
C20 C27 O10 Er2 179.1(3) . .
O5 Er2 O10 C27 120.0(2) . .
O12 Er2 O10 C27 -176.6(2) 2_545 .
O9 Er2 O10 C27 0.3(2) . .
O18 Er2 O10 C27 -42.1(3) . .
O8 Er2 O10 C27 -95.9(2) 2 .
O7 Er2 O10 C27 -150.1(2) 2 .
N4 Er2 O10 C27 44.7(3) . .
C17 Er2 O10 C27 -122.8(2) 2 .
O11 C26 O12 Er2 59.7(14) . 2
C19 C26 O12 Er2 -117.2(12) . 2
O14 C36 O13 Er1 -171.4(3) . .
C28 C36 O13 Er1 3.8(6) . .
O4 Er1 O13 C36 51.1(4) . .
O2 Er1 O13 C36 -106.5(4) 2_655 .
O17 Er1 O13 C36 -73.7(5) . .
O16 Er1 O13 C36 -179.2(4) 2_645 .
O15 Er1 O13 C36 145.8(4) 2_645 .
O3 Er1 O13 C36 96.3(4) . .
N6 Er1 O13 C36 -25.3(4) . .
C9 Er1 O13 C36 74.6(4) . .
C35 Er1 O13 C36 168.9(4) 2_645 .
O16 C35 O15 Er1 -13.1(4) . 2_655
C29 C35 O15 Er1 165.3(3) . 2_655
O15 C35 O16 Er1 13.5(4) . 2_655
C29 C35 O16 Er1 -165.0(3) . 2_655
