#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:37:28 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201546.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_7201546
loop_
_publ_author_name
'Chen, Zhen-Feng'
'Zhang, Zhi-Li'
'Tan, Yu-Hui'
'Tang, Yun-Zhi'
'Fun, Hoong-Kun'
'Zhou, Zhong-Yuan'
'Abrahams, Brendan F.'
'Liang, Hong'
_publ_section_title
;
 Coordination polymers constructed by linking metal ions with
 azodibenzoate anions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              217
_journal_paper_doi               10.1039/b709587b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C66 H40 Er2 N10 O12'
_chemical_formula_sum            'C66 H40 Er2 N10 O12'
_chemical_formula_weight         1499.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.743(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.728(4)
_cell_length_b                   11.688(4)
_cell_length_c                   19.196(6)
_cell_measurement_reflns_used    1177
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      2.23
_cell_volume                     2933.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1541
_diffrn_reflns_av_sigmaI/netI    0.2220
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13946
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.992
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0753
_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)+(0.0849P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                2387
_reflns_number_total             5210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709587b.txt
_cod_data_source_block           xb1121
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2933.6(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.82370(6) 0.43772(6) 1.01613(5) 0.0395(3) Uani 1 1 d . . .
N1 N 0.8330(10) 0.2508(11) 0.9531(8) 0.048(4) Uani 1 1 d . . .
N2 N 0.6537(10) 0.3559(11) 0.9435(8) 0.047(4) Uani 1 1 d . . .
N3 N 0.5900(10) 0.7678(11) 0.7559(8) 0.051(4) Uani 1 1 d . . .
N4 N 0.5486(10) 0.7077(13) 0.7905(9) 0.060(5) Uani 1 1 d . . .
N5 N 0.5143(12) 0.9567(12) 0.9877(10) 0.071(5) Uani 1 1 d . . .
O1 O 0.8670(8) 0.4961(9) 0.9172(7) 0.047(3) Uani 1 1 d . . .
O2 O 1.0109(8) 0.5917(9) 0.9235(7) 0.058(4) Uani 1 1 d . . .
O3 O 0.2750(8) 0.5563(9) 0.8987(7) 0.052(3) Uani 1 1 d . . .
O4 O 0.1840(8) 0.7105(10) 0.8991(7) 0.054(4) Uani 1 1 d . . .
O5 O 0.7157(8) 0.6014(9) 0.9814(7) 0.047(3) Uani 1 1 d . . .
O6 O 0.8688(8) 0.6261(9) 1.0594(7) 0.054(3) Uani 1 1 d . . .
C1 C 0.9208(14) 0.2010(17) 0.9552(12) 0.072(7) Uani 1 1 d . . .
H1 H 0.9817 0.2404 0.9758 0.086 Uiso 1 1 calc R . .
C2 C 0.9243(16) 0.0895(15) 0.9269(11) 0.065(6) Uani 1 1 d . . .
H2 H 0.9869 0.0564 0.9295 0.078 Uiso 1 1 calc R . .
C3 C 0.8348(17) 0.0303(16) 0.8957(13) 0.076(7) Uani 1 1 d . . .
H3 H 0.8361 -0.0443 0.8792 0.091 Uiso 1 1 calc R . .
C4 C 0.7432(15) 0.0847(14) 0.8897(12) 0.065(6) Uani 1 1 d . . .
C5 C 0.6442(17) 0.0308(14) 0.8550(12) 0.067(6) Uani 1 1 d . . .
H5 H 0.6433 -0.0434 0.8373 0.080 Uiso 1 1 calc R . .
C6 C 0.5588(16) 0.0806(16) 0.8478(11) 0.065(6) Uani 1 1 d . . .
H6 H 0.4984 0.0441 0.8220 0.079 Uiso 1 1 calc R . .
C7 C 0.5541(14) 0.1932(16) 0.8791(11) 0.058(5) Uani 1 1 d . . .
C8 C 0.4648(13) 0.2567(17) 0.8740(12) 0.064(6) Uani 1 1 d . . .
H8 H 0.4016 0.2255 0.8489 0.077 Uiso 1 1 calc R . .
C9 C 0.4682(13) 0.3652(15) 0.9056(10) 0.054(5) Uani 1 1 d . . .
H9 H 0.4096 0.4045 0.9062 0.064 Uiso 1 1 calc R . .
C10 C 0.5664(12) 0.4098(19) 0.9361(11) 0.070(7) Uani 1 1 d . . .
H10 H 0.5708 0.4849 0.9528 0.084 Uiso 1 1 calc R . .
C11 C 0.6496(12) 0.2488(13) 0.9150(10) 0.042(5) Uani 1 1 d . . .
C12 C 0.7461(12) 0.1944(13) 0.9206(10) 0.042(4) Uani 1 1 d . . .
C13 C 0.9143(12) 0.5768(13) 0.8959(9) 0.035(4) Uani 1 1 d . . .
C14 C 0.8599(11) 0.6587(14) 0.8399(10) 0.041(4) Uani 1 1 d . . .
C15 C 0.7502(12) 0.6620(14) 0.8210(10) 0.046(5) Uani 1 1 d . . .
H15 H 0.7151 0.6095 0.8409 0.056 Uiso 1 1 calc R . .
C16 C 0.6981(12) 0.7450(14) 0.7726(9) 0.040(4) Uani 1 1 d . . .
C17 C 0.7528(14) 0.8188(16) 0.7372(10) 0.056(5) Uani 1 1 d . . .
H17 H 0.7178 0.8694 0.7007 0.067 Uiso 1 1 calc R . .
C18 C 0.8567(12) 0.8127(14) 0.7582(10) 0.048(5) Uani 1 1 d . . .
H18 H 0.8927 0.8640 0.7383 0.057 Uiso 1 1 calc R . .
C19 C 0.9111(12) 0.7315(13) 0.8091(10) 0.043(5) Uani 1 1 d . . .
H19 H 0.9820 0.7279 0.8215 0.051 Uiso 1 1 calc R . .
C20 C 0.4416(14) 0.7389(16) 0.7808(12) 0.063(6) Uani 1 1 d . . .
C21 C 0.3903(13) 0.8303(15) 0.7359(11) 0.061(6) Uani 1 1 d . . .
H21 H 0.4203 0.8686 0.7052 0.074 Uiso 1 1 calc R . .
C22 C 0.2949(14) 0.8610(15) 0.7392(11) 0.057(5) Uani 1 1 d . . .
H22 H 0.2613 0.9220 0.7108 0.068 Uiso 1 1 calc R . .
C23 C 0.2481(12) 0.8055(14) 0.7822(10) 0.046(5) Uani 1 1 d . . .
H23 H 0.1839 0.8291 0.7833 0.055 Uiso 1 1 calc R . .
C24 C 0.2952(11) 0.7152(14) 0.8238(9) 0.039(4) Uani 1 1 d . . .
C25 C 0.3966(12) 0.6837(15) 0.8235(10) 0.052(5) Uani 1 1 d . . .
H25 H 0.4309 0.6244 0.8534 0.062 Uiso 1 1 calc R . .
C26 C 0.2488(13) 0.6567(14) 0.8761(11) 0.049(5) Uani 1 1 d . . .
C27 C 0.7778(14) 0.6649(14) 1.0264(12) 0.058(6) Uani 1 1 d . . .
C28 C 0.7533(13) 0.7856(14) 1.0366(11) 0.046(5) Uani 1 1 d . . .
C29 C 0.8217(16) 0.8557(14) 1.0849(11) 0.063(6) Uani 1 1 d . . .
H29 H 0.8866 0.8290 1.1104 0.076 Uiso 1 1 calc R . .
C30 C 0.7936(17) 0.9650(16) 1.0953(12) 0.073(7) Uani 1 1 d . . .
H30 H 0.8427 1.0162 1.1220 0.088 Uiso 1 1 calc R . .
C31 C 0.6928(19) 1.0009(16) 1.0665(13) 0.083(8) Uani 1 1 d . . .
H31 H 0.6737 1.0717 1.0803 0.099 Uiso 1 1 calc R . .
C32 C 0.6202(15) 0.9336(16) 1.0179(11) 0.056(5) Uani 1 1 d . . .
C33 C 0.6528(13) 0.8230(15) 1.0025(10) 0.053(5) Uani 1 1 d . . .
H33 H 0.6070 0.7752 0.9696 0.064 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 O1 89.7(4) 3_767 . ?
O2 Er1 O6 81.1(4) 3_767 . ?
O1 Er1 O6 84.6(4) . . ?
O2 Er1 O5 135.5(4) 3_767 . ?
O1 Er1 O5 79.8(4) . . ?
O6 Er1 O5 55.0(4) . . ?
O2 Er1 O4 77.6(4) 3_767 3_667 ?
O1 Er1 O4 149.8(4) . 3_667 ?
O6 Er1 O4 119.6(4) . 3_667 ?
O5 Er1 O4 128.0(3) . 3_667 ?
O2 Er1 O3 110.1(4) 3_767 3_667 ?
O1 Er1 O3 154.5(4) . 3_667 ?
O6 Er1 O3 82.9(4) . 3_667 ?
O5 Er1 O3 74.8(4) . 3_667 ?
O4 Er1 O3 54.1(4) 3_667 3_667 ?
O2 Er1 N2 148.5(4) 3_767 . ?
O1 Er1 N2 95.0(4) . . ?
O6 Er1 N2 130.4(4) . . ?
O5 Er1 N2 76.0(4) . . ?
O4 Er1 N2 82.9(4) 3_667 . ?
O3 Er1 N2 76.7(4) 3_667 . ?
O2 Er1 N1 85.6(4) 3_767 . ?
O1 Er1 N1 78.1(4) . . ?
O6 Er1 N1 158.2(4) . . ?
O5 Er1 N1 132.7(5) . . ?
O4 Er1 N1 73.7(4) 3_667 . ?
O3 Er1 N1 118.0(4) 3_667 . ?
N2 Er1 N1 65.1(4) . . ?
O2 Er1 C26 95.2(5) 3_767 3_667 ?
O1 Er1 C26 171.6(5) . 3_667 ?
O6 Er1 C26 102.9(5) . 3_667 ?
O5 Er1 C26 101.2(4) . 3_667 ?
O4 Er1 C26 27.2(4) 3_667 3_667 ?
O3 Er1 C26 27.0(4) 3_667 3_667 ?
N2 Er1 C26 77.3(5) . 3_667 ?
N1 Er1 C26 95.4(5) . 3_667 ?
C1 N1 C12 118.1(15) . . ?
C1 N1 Er1 122.9(13) . . ?
C12 N1 Er1 118.8(10) . . ?
C10 N2 C11 118.0(16) . . ?
C10 N2 Er1 122.4(13) . . ?
C11 N2 Er1 119.4(10) . . ?
N4 N3 C16 113.0(14) . . ?
N3 N4 C20 113.7(15) . . ?
N5 N5 C32 114(2) 3_677 . ?
C13 O1 Er1 141.2(11) . . ?
C13 O2 Er1 162.2(10) . 3_767 ?
C26 O3 Er1 92.6(10) . 3_667 ?
C26 O4 Er1 93.3(10) . 3_667 ?
C27 O5 Er1 92.8(11) . . ?
C27 O6 Er1 92.5(10) . . ?
N1 C1 C2 121.8(18) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.9(17) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.3(17) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C12 118.3(18) . . ?
C3 C4 C5 122.5(17) . . ?
C12 C4 C5 119.2(16) . . ?
C6 C5 C4 123.3(17) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C7 121.4(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 116.2(17) . . ?
C8 C7 C6 126.4(18) . . ?
C11 C7 C6 117.3(16) . . ?
C9 C8 C7 122.2(18) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C10 C9 C8 114.8(17) . . ?
C10 C9 H9 122.6 . . ?
C8 C9 H9 122.6 . . ?
N2 C10 C9 126(2) . . ?
N2 C10 H10 116.8 . . ?
C9 C10 H10 116.8 . . ?
N2 C11 C7 122.0(15) . . ?
N2 C11 C12 116.7(14) . . ?
C7 C11 C12 121.3(15) . . ?
N1 C12 C4 123.5(15) . . ?
N1 C12 C11 119.0(14) . . ?
C4 C12 C11 117.5(16) . . ?
O2 C13 O1 121.9(15) . . ?
O2 C13 C14 116.7(13) . . ?
O1 C13 C14 121.4(15) . . ?
C19 C14 C15 121.1(16) . . ?
C19 C14 C13 121.1(14) . . ?
C15 C14 C13 117.7(14) . . ?
C16 C15 C14 118.4(15) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 120.0(15) . . ?
C15 C16 N3 124.4(15) . . ?
C17 C16 N3 115.6(15) . . ?
C18 C17 C16 118.5(17) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 C19 121.9(16) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 119.6(15) . . ?
C14 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C25 C20 C21 120.0(17) . . ?
C25 C20 N4 115.8(17) . . ?
C21 C20 N4 123.8(16) . . ?
C22 C21 C20 118.2(17) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 122.4(17) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 120.0(15) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 118.8(15) . . ?
C23 C24 C26 121.4(14) . . ?
C25 C24 C26 119.4(15) . . ?
C20 C25 C24 120.5(16) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
O3 C26 O4 119.7(15) . . ?
O3 C26 C24 121.0(15) . . ?
O4 C26 C24 119.3(14) . . ?
O3 C26 Er1 60.4(8) . 3_667 ?
O4 C26 Er1 59.5(8) . 3_667 ?
C24 C26 Er1 174.2(13) . 3_667 ?
O5 C27 O6 118.6(15) . . ?
O5 C27 C28 121.5(18) . . ?
O6 C27 C28 119.6(17) . . ?
C29 C28 C33 120.2(16) . . ?
C29 C28 C27 121.5(17) . . ?
C33 C28 C27 117.8(17) . . ?
C30 C29 C28 119.4(19) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 121(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 121.4(16) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 N5 127.2(16) . . ?
C31 C32 C33 116.5(17) . . ?
N5 C32 C33 115.8(18) . . ?
C28 C33 C32 120.7(17) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
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 2.239(12) 3_767 ?
Er1 O1 2.261(11) . ?
Er1 O6 2.368(11) . ?
Er1 O5 2.387(10) . ?
Er1 O4 2.402(11) 3_667 ?
Er1 O3 2.420(10) 3_667 ?
Er1 N2 2.514(14) . ?
Er1 N1 2.520(13) . ?
Er1 C26 2.782(17) 3_667 ?
N1 C1 1.328(19) . ?
N1 C12 1.338(19) . ?
N2 C10 1.323(18) . ?
N2 C11 1.361(19) . ?
N3 N4 1.220(18) . ?
N3 C16 1.444(18) . ?
N4 C20 1.47(2) . ?
N5 N5 1.23(3) 3_677 ?
N5 C32 1.42(2) . ?
O1 C13 1.281(17) . ?
O2 C13 1.280(18) . ?
O2 Er1 2.239(11) 3_767 ?
O3 C26 1.265(18) . ?
O3 Er1 2.421(10) 3_667 ?
O4 C26 1.273(18) . ?
O4 Er1 2.402(11) 3_667 ?
O5 C27 1.26(2) . ?
O6 C27 1.30(2) . ?
C1 C2 1.42(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C12 1.41(2) . ?
C4 C5 1.46(3) . ?
C5 C6 1.28(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.46(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.41(2) . ?
C7 C11 1.44(2) . ?
C8 C9 1.40(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.444(19) . ?
C13 C14 1.46(2) . ?
C14 C19 1.35(2) . ?
C14 C15 1.438(19) . ?
C15 C16 1.38(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.44(2) . ?
C17 C18 1.36(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.34(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.36(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.441(19) . ?
C24 C26 1.51(2) . ?
C25 H25 0.9300 . ?
C26 Er1 2.782(17) 3_667 ?
C27 C28 1.48(2) . ?
C28 C29 1.37(2) . ?
C28 C33 1.40(2) . ?
C29 C30 1.37(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.39(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.38(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.43(2) . ?
C33 H33 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Er1 N1 C1 -14.7(14) 3_767 . . . ?
O1 Er1 N1 C1 76.0(14) . . . . ?
O6 Er1 N1 C1 38(2) . . . . ?
O5 Er1 N1 C1 139.9(13) . . . . ?
O4 Er1 N1 C1 -93.0(15) 3_667 . . . ?
O3 Er1 N1 C1 -125.1(14) 3_667 . . . ?
N2 Er1 N1 C1 177.3(16) . . . . ?
C26 Er1 N1 C1 -109.5(15) 3_667 . . . ?
O2 Er1 N1 C12 160.1(13) 3_767 . . . ?
O1 Er1 N1 C12 -109.2(13) . . . . ?
O6 Er1 N1 C12 -147.4(12) . . . . ?
O5 Er1 N1 C12 -45.3(15) . . . . ?
O4 Er1 N1 C12 81.8(13) 3_667 . . . ?
O3 Er1 N1 C12 49.7(14) 3_667 . . . ?
N2 Er1 N1 C12 -7.9(12) . . . . ?
C26 Er1 N1 C12 65.3(13) 3_667 . . . ?
O2 Er1 N2 C10 159.9(13) 3_767 . . . ?
O1 Er1 N2 C10 -102.4(14) . . . . ?
O6 Er1 N2 C10 -15.3(16) . . . . ?
O5 Er1 N2 C10 -24.2(14) . . . . ?
O4 Er1 N2 C10 107.9(14) 3_667 . . . ?
O3 Er1 N2 C10 53.2(14) 3_667 . . . ?
N1 Er1 N2 C10 -176.8(15) . . . . ?
C26 Er1 N2 C10 80.9(14) 3_667 . . . ?
O2 Er1 N2 C11 -15.1(17) 3_767 . . . ?
O1 Er1 N2 C11 82.6(12) . . . . ?
O6 Er1 N2 C11 169.7(11) . . . . ?
O5 Er1 N2 C11 160.8(13) . . . . ?
O4 Er1 N2 C11 -67.1(12) 3_667 . . . ?
O3 Er1 N2 C11 -121.9(13) 3_667 . . . ?
N1 Er1 N2 C11 8.1(12) . . . . ?
C26 Er1 N2 C11 -94.1(13) 3_667 . . . ?
C16 N3 N4 C20 173.2(15) . . . . ?
O2 Er1 O1 C13 -66.4(16) 3_767 . . . ?
O6 Er1 O1 C13 14.7(15) . . . . ?
O5 Er1 O1 C13 70.1(16) . . . . ?
O4 Er1 O1 C13 -130.7(15) 3_667 . . . ?
O3 Er1 O1 C13 75.7(19) 3_667 . . . ?
N2 Er1 O1 C13 144.9(16) . . . . ?
N1 Er1 O1 C13 -152.0(16) . . . . ?
O2 Er1 O5 C27 -17.4(13) 3_767 . . . ?
O1 Er1 O5 C27 -96.5(11) . . . . ?
O6 Er1 O5 C27 -6.0(10) . . . . ?
O4 Er1 O5 C27 96.6(11) 3_667 . . . ?
O3 Er1 O5 C27 86.0(10) 3_667 . . . ?
N2 Er1 O5 C27 165.7(11) . . . . ?
N1 Er1 O5 C27 -159.7(10) . . . . ?
C26 Er1 O5 C27 92.0(11) 3_667 . . . ?
O2 Er1 O6 C27 177.8(11) 3_767 . . . ?
O1 Er1 O6 C27 87.2(11) . . . . ?
O5 Er1 O6 C27 5.8(10) . . . . ?
O4 Er1 O6 C27 -112.0(10) 3_667 . . . ?
O3 Er1 O6 C27 -70.6(11) 3_667 . . . ?
N2 Er1 O6 C27 -4.8(13) . . . . ?
N1 Er1 O6 C27 124.6(14) . . . . ?
C26 Er1 O6 C27 -88.9(11) 3_667 . . . ?
C12 N1 C1 C2 -3(3) . . . . ?
Er1 N1 C1 C2 172.2(15) . . . . ?
N1 C1 C2 C3 0(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C12 -5(3) . . . . ?
C2 C3 C4 C5 177.7(19) . . . . ?
C3 C4 C5 C6 -179(2) . . . . ?
C12 C4 C5 C6 4(3) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
C5 C6 C7 C8 179(2) . . . . ?
C5 C6 C7 C11 3(3) . . . . ?
C11 C7 C8 C9 -3(3) . . . . ?
C6 C7 C8 C9 -179.5(19) . . . . ?
C7 C8 C9 C10 6(3) . . . . ?
C11 N2 C10 C9 4(3) . . . . ?
Er1 N2 C10 C9 -170.7(15) . . . . ?
C8 C9 C10 N2 -7(3) . . . . ?
C10 N2 C11 C7 -1(3) . . . . ?
Er1 N2 C11 C7 174.0(13) . . . . ?
C10 N2 C11 C12 176.8(16) . . . . ?
Er1 N2 C11 C12 -8(2) . . . . ?
C8 C7 C11 N2 1(3) . . . . ?
C6 C7 C11 N2 177.3(17) . . . . ?
C8 C7 C11 C12 -177.2(16) . . . . ?
C6 C7 C11 C12 -1(3) . . . . ?
C1 N1 C12 C4 1(3) . . . . ?
Er1 N1 C12 C4 -174.0(14) . . . . ?
C1 N1 C12 C11 -177.5(16) . . . . ?
Er1 N1 C12 C11 7(2) . . . . ?
C3 C4 C12 N1 3(3) . . . . ?
C5 C4 C12 N1 -179.6(17) . . . . ?
C3 C4 C12 C11 -178.7(18) . . . . ?
C5 C4 C12 C11 -1(3) . . . . ?
N2 C11 C12 N1 0(2) . . . . ?
C7 C11 C12 N1 178.4(16) . . . . ?
N2 C11 C12 C4 -178.4(16) . . . . ?
C7 C11 C12 C4 0(3) . . . . ?
Er1 O2 C13 O1 17(5) 3_767 . . . ?
Er1 O2 C13 C14 -165(3) 3_767 . . . ?
Er1 O1 C13 O2 66(2) . . . . ?
Er1 O1 C13 C14 -112.2(18) . . . . ?
O2 C13 C14 C19 13(2) . . . . ?
O1 C13 C14 C19 -169.1(16) . . . . ?
O2 C13 C14 C15 -165.0(14) . . . . ?
O1 C13 C14 C15 13(2) . . . . ?
C19 C14 C15 C16 -3(3) . . . . ?
C13 C14 C15 C16 174.9(15) . . . . ?
C14 C15 C16 C17 6(3) . . . . ?
C14 C15 C16 N3 -171.7(15) . . . . ?
N4 N3 C16 C15 2(2) . . . . ?
N4 N3 C16 C17 -175.9(17) . . . . ?
C15 C16 C17 C18 -7(3) . . . . ?
N3 C16 C17 C18 170.8(15) . . . . ?
C16 C17 C18 C19 5(3) . . . . ?
C15 C14 C19 C18 1(3) . . . . ?
C13 C14 C19 C18 -176.8(15) . . . . ?
C17 C18 C19 C14 -2(3) . . . . ?
N3 N4 C20 C25 -173.1(19) . . . . ?
N3 N4 C20 C21 0(3) . . . . ?
C25 C20 C21 C22 1(3) . . . . ?
N4 C20 C21 C22 -171.2(19) . . . . ?
C20 C21 C22 C23 -1(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C22 C23 C24 C26 175.7(17) . . . . ?
C21 C20 C25 C24 1(3) . . . . ?
N4 C20 C25 C24 173.9(16) . . . . ?
C23 C24 C25 C20 -3(3) . . . . ?
C26 C24 C25 C20 -176.0(18) . . . . ?
Er1 O3 C26 O4 -4.9(18) 3_667 . . . ?
Er1 O3 C26 C24 173.5(15) 3_667 . . . ?
Er1 O4 C26 O3 5.0(18) 3_667 . . . ?
Er1 O4 C26 C24 -173.4(14) 3_667 . . . ?
C23 C24 C26 O3 159.8(17) . . . . ?
C25 C24 C26 O3 -27(3) . . . . ?
C23 C24 C26 O4 -22(3) . . . . ?
C25 C24 C26 O4 151.1(17) . . . . ?
Er1 O5 C27 O6 10.3(17) . . . . ?
Er1 O5 C27 C28 -176.4(14) . . . . ?
Er1 O6 C27 O5 -10.4(18) . . . . ?
Er1 O6 C27 C28 176.2(14) . . . . ?
O5 C27 C28 C29 -178.9(18) . . . . ?
O6 C27 C28 C29 -6(3) . . . . ?
O5 C27 C28 C33 9(3) . . . . ?
O6 C27 C28 C33 -177.4(16) . . . . ?
C33 C28 C29 C30 -5(3) . . . . ?
C27 C28 C29 C30 -176.6(18) . . . . ?
C28 C29 C30 C31 10(3) . . . . ?
C29 C30 C31 C32 -9(4) . . . . ?
C30 C31 C32 N5 176(2) . . . . ?
C30 C31 C32 C33 4(3) . . . . ?
N5 N5 C32 C31 -5(3) 3_677 . . . ?
N5 N5 C32 C33 168(2) 3_677 . . . ?
C29 C28 C33 C32 0(3) . . . . ?
C27 C28 C33 C32 171.5(16) . . . . ?
C31 C32 C33 C28 1(3) . . . . ?
N5 C32 C33 C28 -172.3(16) . . . . ?
