#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036078.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_7036078
loop_
_publ_author_name
'Carter, Korey P.'
'Zulato, Cecília H F'
'Rodrigues, Emille M.'
'Pope, Simon J. A.'
'Sigoli, Fernando A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Controlling dimensionality via a dual ligand strategy in
 Ln-thiophene-2,5-dicarboxylic acid-terpyridine coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15843
_journal_page_last               15854
_journal_paper_doi               10.1039/c5dt02596f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H32 Er2 N6 O14 S3'
_chemical_formula_weight         1347.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.045(9)
_cell_angle_beta                 94.266(8)
_cell_angle_gamma                99.948(9)
_cell_formula_units_Z            2
_cell_length_a                   11.2143(6)
_cell_length_b                   14.1588(7)
_cell_length_c                   16.1350(8)
_cell_measurement_reflns_used    51617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.466
_cell_measurement_theta_min      4.799
_cell_volume                     2361.6(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.934
_diffrn_reflns_number            25678
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.394
_diffrn_reflns_theta_min         1.348
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS, Bruker-AXS (2008)'
_exptl_crystal_colour            'Light Pink'
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         13324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+18.7071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10390
_reflns_number_total             13324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_8
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_database_code               7036078
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Er1 Er 0.93220(2) 0.79345(2) 0.95547(2) 0.01489(6) Uani 1 1 d . .
Er2 Er 1.40944(2) 0.79593(2) 1.44660(2) 0.01490(6) Uani 1 1 d . .
S2 S 0.92227(12) 0.70856(11) 1.41349(10) 0.0250(3) Uani 1 1 d . .
S1 S 1.44484(12) 0.71296(12) 0.91063(10) 0.0258(3) Uani 1 1 d . .
S3 S 1.22035(13) 0.93993(11) 1.23795(10) 0.0246(3) Uani 1 1 d . .
O5 O 1.2495(3) 0.8799(3) 1.5104(3) 0.0306(10) Uani 1 1 d . .
O2 O 0.7151(3) 0.7350(3) 0.9062(3) 0.0277(9) Uani 1 1 d . .
O12 O 1.3880(4) 0.9068(3) 1.3751(3) 0.0294(9) Uani 1 1 d . .
N5 N 1.3775(4) 0.6058(3) 1.4039(3) 0.0208(9) Uani 1 1 d . .
O11 O 1.4933(4) 1.0674(3) 1.4332(3) 0.0253(8) Uani 1 1 d . .
O9 O 1.0352(4) 0.9166(3) 1.0851(3) 0.0250(8) Uani 1 1 d . .
N2 N 0.8915(4) 0.6015(3) 0.9062(3) 0.0199(9) Uani 1 1 d . .
O7 O 1.6050(4) 0.7803(4) 1.4539(3) 0.0433(13) Uani 1 1 d . .
O10 O 0.9335(4) 0.9183(3) 0.8994(3) 0.0279(9) Uani 1 1 d . .
O1 O 0.7718(4) 0.8774(3) 1.0204(3) 0.0326(10) Uani 1 1 d . .
O4 O 1.1781(4) 0.6356(4) 0.8769(3) 0.0347(10) Uani 1 1 d . .
N4 N 1.3574(4) 0.7295(4) 1.5672(3) 0.0244(10) Uani 1 1 d . .
O3 O 1.1269(4) 0.7787(4) 0.9576(3) 0.0403(12) Uani 1 1 d . .
N6 N 1.4255(4) 0.7005(4) 1.2865(3) 0.0262(10) Uani 1 1 d . .
O6 O 1.1926(3) 0.7299(3) 1.4043(3) 0.0274(9) Uani 1 1 d . .
O8 O 1.6553(4) 0.6323(3) 1.3799(3) 0.0365(11) Uani 1 1 d . .
N3 N 0.9446(4) 0.7008(4) 0.7931(3) 0.0244(10) Uani 1 1 d . .
C48 C 1.4120(5) 0.9990(4) 1.3797(3) 0.0179(10) Uani 1 1 d . .
N1 N 0.8777(5) 0.7207(4) 1.0723(3) 0.0284(11) Uani 1 1 d . .
C47 C 1.3377(5) 1.0262(4) 1.3142(4) 0.0207(11) Uani 1 1 d . .
C43 C 1.0903(4) 1.0073(4) 1.1200(3) 0.0171(10) Uani 1 1 d . .
C20 C 1.3347(5) 0.7774(5) 0.9548(4) 0.0271(12) Uani 1 1 d . .
C10 C 0.9039(5) 0.5432(4) 0.8238(4) 0.0219(11) Uani 1 1 d . .
C44 C 1.1915(5) 1.0312(4) 1.1943(4) 0.0218(11) Uani 1 1 d . .
C37 C 1.1659(5) 0.8064(4) 1.4616(4) 0.0226(11) Uani 1 1 d . .
C32 C 1.4139(5) 0.5980(4) 1.2570(4) 0.0250(12) Uani 1 1 d . .
C31 C 1.3906(5) 0.5463(4) 1.3232(4) 0.0243(12) Uani 1 1 d . .
C6 C 0.8634(5) 0.5542(4) 0.9645(4) 0.0245(12) Uani 1 1 d . .
C41 C 1.8127(5) 0.7743(5) 1.4571(4) 0.0256(12) Uani 1 1 d . .
C5 C 0.8439(5) 0.6201(5) 1.0534(4) 0.0260(12) Uani 1 1 d . .
C26 C 1.3370(5) 0.6284(5) 1.5533(4) 0.0256(12) Uani 1 1 d . .
C42 C 1.6818(5) 0.7231(5) 1.4272(4) 0.0247(12) Uani 1 1 d . .
C9 C 0.8933(6) 0.4379(5) 0.7986(5) 0.0337(14) Uani 1 1 d . .
H9 H 0.9004 0.3993 0.7409 0.040 Uiso 1 1 calc R U
C11 C 0.9297(5) 0.5989(5) 0.7614(4) 0.0250(12) Uani 1 1 d . .
C28 C 1.3532(7) 0.4579(5) 1.4480(5) 0.0381(16) Uani 1 1 d . .
H28 H 1.3422 0.4293 1.4919 0.046 Uiso 1 1 calc R U
C27 C 1.3561(5) 0.5620(4) 1.4661(4) 0.0257(12) Uani 1 1 d . .
C38 C 1.0380(5) 0.8107(4) 1.4721(4) 0.0232(11) Uani 1 1 d . .
C17 C 0.5600(5) 0.8144(5) 0.9734(4) 0.0241(11) Uani 1 1 d . .
C29 C 1.3668(7) 0.3989(5) 1.3642(5) 0.047(2) Uani 1 1 d . .
H29 H 1.3647 0.3295 1.3510 0.057 Uiso 1 1 calc R U
C21 C 1.2029(5) 0.7246(5) 0.9266(4) 0.0259(12) Uani 1 1 d . .
C15 C 0.9697(6) 0.7525(6) 0.7381(4) 0.0353(15) Uani 1 1 d . .
H15 H 0.9813 0.8233 0.7602 0.042 Uiso 1 1 calc R U
C16 C 0.6887(5) 0.8089(5) 0.9664(4) 0.0232(11) Uani 1 1 d . .
C36 C 1.4517(7) 0.7497(6) 1.2293(5) 0.0418(17) Uani 1 1 d . .
H36 H 1.4604 0.8204 1.2488 0.050 Uiso 1 1 calc R U
C39 C 0.9931(6) 0.8905(5) 1.5229(5) 0.0352(15) Uani 1 1 d . .
H39 H 1.0425 0.9520 1.5596 0.042 Uiso 1 1 calc R U
C45 C 1.2694(6) 1.1223(5) 1.2363(4) 0.0314(14) Uani 1 1 d . .
H45 H 1.2679 1.1802 1.2211 0.038 Uiso 1 1 calc R U
C22 C 1.3386(6) 0.7922(6) 1.6461(4) 0.0349(14) Uani 1 1 d . .
H22 H 1.3527 0.8620 1.6562 0.042 Uiso 1 1 calc R U
C30 C 1.3834(6) 0.4420(5) 1.3002(5) 0.0383(16) Uani 1 1 d . .
H30 H 1.3897 0.4022 1.2427 0.046 Uiso 1 1 calc R U
C35 C 1.4663(8) 0.6993(7) 1.1425(5) 0.0489(19) Uani 1 1 d . .
H35 H 1.4857 0.7357 1.1049 0.059 Uiso 1 1 calc R U
C13 C 0.9591(8) 0.6005(7) 0.6165(5) 0.052(2) Uani 1 1 d . .
H13 H 0.9622 0.5670 0.5569 0.062 Uiso 1 1 calc R U
C33 C 1.4254(7) 0.5430(6) 1.1702(5) 0.0420(17) Uani 1 1 d . .
H33 H 1.4154 0.4723 1.1510 0.050 Uiso 1 1 calc R U
C1 C 0.8628(7) 0.7825(6) 1.1523(4) 0.0385(16) Uani 1 1 d . .
H1 H 0.8880 0.8527 1.1665 0.046 Uiso 1 1 calc R U
C40 C 0.8646(5) 0.8706(5) 1.5144(5) 0.0383(16) Uani 1 1 d . .
H40 H 0.8200 0.9175 1.5442 0.046 Uiso 1 1 calc R U
C8 C 0.8720(7) 0.3917(5) 0.8613(5) 0.0400(16) Uani 1 1 d . .
H8 H 0.8688 0.3221 0.8470 0.048 Uiso 1 1 calc R U
C24 C 1.2793(7) 0.6553(7) 1.6978(5) 0.0460(18) Uani 1 1 d . .
H24 H 1.2536 0.6301 1.7415 0.055 Uiso 1 1 calc R U
C19 C 1.3850(6) 0.8713(5) 1.0152(5) 0.0380(16) Uani 1 1 d . .
H19 H 1.3392 0.9165 1.0460 0.046 Uiso 1 1 calc R U
C25 C 1.2977(7) 0.5894(6) 1.6175(5) 0.0416(17) Uani 1 1 d . .
H25 H 1.2840 0.5195 1.6065 0.050 Uiso 1 1 calc R U
C14 C 0.9793(7) 0.7054(6) 0.6502(4) 0.0430(17) Uani 1 1 d . .
H14 H 0.9991 0.7438 0.6143 0.052 Uiso 1 1 calc R U
C46 C 1.3525(6) 1.1203(5) 1.3050(4) 0.0342(15) Uani 1 1 d . .
H46 H 1.4113 1.1768 1.3405 0.041 Uiso 1 1 calc R U
C18 C 0.5134(5) 0.8928(5) 1.0262(5) 0.0349(15) Uani 1 1 d . .
H18 H 0.5617 0.9536 1.0651 0.042 Uiso 1 1 calc R U
C12 C 0.9338(6) 0.5451(6) 0.6726(4) 0.0393(16) Uani 1 1 d . .
H12 H 0.9200 0.4741 0.6513 0.047 Uiso 1 1 calc R U
C4 C 0.7912(6) 0.5785(6) 1.1124(5) 0.0382(15) Uani 1 1 d . .
H4 H 0.7680 0.5080 1.0974 0.046 Uiso 1 1 calc R U
C23 C 1.2994(7) 0.7580(6) 1.7125(5) 0.0442(17) Uani 1 1 d . .
H23 H 1.2870 0.8036 1.7659 0.053 Uiso 1 1 calc R U
C2 C 0.8117(8) 0.7465(6) 1.2147(5) 0.0472(19) Uani 1 1 d . .
H2 H 0.8031 0.7913 1.2697 0.057 Uiso 1 1 calc R U
C7 C 0.8557(6) 0.4491(5) 0.9438(5) 0.0363(15) Uani 1 1 d . .
H7 H 0.8397 0.4188 0.9861 0.044 Uiso 1 1 calc R U
C34 C 1.4519(8) 0.5955(7) 1.1129(5) 0.052(2) Uani 1 1 d . .
H34 H 1.4599 0.5603 1.0546 0.063 Uiso 1 1 calc R U
C3 C 0.7740(8) 0.6424(7) 1.1929(5) 0.0483(19) Uani 1 1 d . .
H3 H 0.7372 0.6158 1.2326 0.058 Uiso 1 1 calc R U
OW1 O 0.2919(10) 0.0565(7) 0.6574(7) 0.136(4) Uani 1 1 d . .
OW2 O 0.2114(13) 0.9701(10) 0.8082(11) 0.233(9) Uani 1 1 d . .
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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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 O10 101.24(18) . .
O3 Er1 O9 74.23(16) . .
O10 Er1 O9 87.40(14) . .
O3 Er1 O2 154.50(16) . .
O10 Er1 O2 89.83(15) . .
O9 Er1 O2 129.71(14) . .
O3 Er1 O1 151.15(16) . .
O10 Er1 O1 76.21(16) . .
O9 Er1 O1 76.94(14) . .
O2 Er1 O1 53.78(14) . .
O3 Er1 N1 98.83(18) . .
O10 Er1 N1 149.29(17) . .
O9 Er1 N1 75.97(16) . .
O2 Er1 N1 81.69(16) . .
O1 Er1 N1 74.98(17) . .
O3 Er1 N2 83.25(16) . .
O10 Er1 N2 140.25(15) . .
O9 Er1 N2 130.96(14) . .
O2 Er1 N2 73.81(14) . .
O1 Er1 N2 117.41(15) . .
N1 Er1 N2 65.07(16) . .
O3 Er1 N3 77.29(16) . .
O10 Er1 N3 78.30(16) . .
O9 Er1 N3 144.83(15) . .
O2 Er1 N3 82.68(15) . .
O1 Er1 N3 128.74(15) . .
N1 Er1 N3 129.09(17) . .
N2 Er1 N3 64.06(16) . .
O3 Er1 C16 175.13(18) . .
O10 Er1 C16 82.63(16) . .
O9 Er1 C16 103.18(16) . .
O2 Er1 C16 27.02(15) . .
O1 Er1 C16 26.77(15) . .
N1 Er1 C16 76.45(17) . .
N2 Er1 C16 95.68(16) . .
N3 Er1 C16 106.55(16) . .
O7 Er2 O12 108.01(19) . .
O7 Er2 O11 75.94(16) . 2_878
O12 Er2 O11 87.94(15) . 2_878
O7 Er2 O6 153.39(16) . .
O12 Er2 O6 86.85(15) . .
O11 Er2 O6 127.80(14) 2_878 .
O7 Er2 O5 150.09(16) . .
O12 Er2 O5 74.97(16) . .
O11 Er2 O5 74.43(14) 2_878 .
O6 Er2 O5 54.10(14) . .
O7 Er2 N4 96.62(18) . .
O12 Er2 N4 149.07(16) . .
O11 Er2 N4 80.04(15) 2_878 .
O6 Er2 N4 78.55(15) . .
O5 Er2 N4 74.37(16) . .
O7 Er2 N5 80.70(16) . .
O12 Er2 N5 135.79(15) . .
O11 Er2 N5 135.34(14) 2_878 .
O6 Er2 N5 73.47(14) . .
O5 Er2 N5 118.68(15) . .
N4 Er2 N5 65.41(16) . .
O7 Er2 N6 77.86(17) . .
O12 Er2 N6 74.87(16) . .
O11 Er2 N6 142.23(16) 2_878 .
O6 Er2 N6 85.27(15) . .
O5 Er2 N6 129.93(15) . .
N4 Er2 N6 129.92(16) . .
N5 Er2 N6 64.58(16) . .
O7 Er2 C37 170.78(19) . .
O12 Er2 C37 80.36(17) . .
O11 Er2 C37 100.99(16) 2_878 .
O6 Er2 C37 27.13(15) . .
O5 Er2 C37 26.98(15) . .
N4 Er2 C37 74.22(16) . .
N5 Er2 C37 96.06(16) . .
N6 Er2 C37 108.67(16) . .
C38 S2 C41 91.6(3) . 1_455
C20 S1 C17 91.4(3) . 1_655
C47 S3 C44 91.5(3) . .
C37 O5 Er2 92.3(3) . .
C16 O2 Er1 93.2(3) . .
C48 O12 Er2 145.6(4) . .
C31 N5 C27 118.4(5) . .
C31 N5 Er2 121.9(4) . .
C27 N5 Er2 119.5(4) . .
C48 O11 Er2 161.9(4) . 2_878
C43 O9 Er1 144.9(3) . .
C6 N2 C10 117.9(5) . .
C6 N2 Er1 119.8(4) . .
C10 N2 Er1 122.1(4) . .
C42 O7 Er2 147.2(4) . .
C43 O10 Er1 163.9(4) 2_777 .
C16 O1 Er1 92.4(3) . .
C22 N4 C26 117.8(5) . .
C22 N4 Er2 121.0(4) . .
C26 N4 Er2 120.9(4) . .
C21 O3 Er1 147.5(4) . .
C36 N6 C32 117.8(6) . .
C36 N6 Er2 121.7(4) . .
C32 N6 Er2 120.5(4) . .
C37 O6 Er2 93.1(3) . .
C15 N3 C11 118.4(5) . .
C15 N3 Er1 121.1(4) . .
C11 N3 Er1 120.4(4) . .
O11 C48 O12 125.4(5) . .
O11 C48 C47 118.1(5) . .
O12 C48 C47 116.5(5) . .
C5 N1 C1 118.0(5) . .
C5 N1 Er1 121.2(4) . .
C1 N1 Er1 120.0(4) . .
C46 C47 C48 125.9(5) . .
C46 C47 S3 111.1(4) . .
C48 C47 S3 123.0(4) . .
O9 C43 O10 126.1(5) . 2_777
O9 C43 C44 117.3(5) . .
O10 C43 C44 116.6(5) 2_777 .
C19 C20 C21 129.5(5) . .
C19 C20 S1 111.7(4) . .
C21 C20 S1 118.7(5) . .
N2 C10 C9 122.5(6) . .
N2 C10 C11 115.5(5) . .
C9 C10 C11 122.1(5) . .
C45 C44 C43 127.0(5) . .
C45 C44 S3 111.5(4) . .
C43 C44 S3 121.5(4) . .
O5 C37 O6 120.4(5) . .
O5 C37 C38 119.0(5) . .
O6 C37 C38 120.6(5) . .
O5 C37 Er2 60.7(3) . .
O6 C37 Er2 59.8(3) . .
C38 C37 Er2 178.0(4) . .
N6 C32 C33 122.3(6) . .
N6 C32 C31 116.4(5) . .
C33 C32 C31 121.3(6) . .
N5 C31 C30 123.0(6) . .
N5 C31 C32 116.4(5) . .
C30 C31 C32 120.6(6) . .
N2 C6 C7 122.0(6) . .
N2 C6 C5 116.5(5) . .
C7 C6 C5 121.5(6) . .
C40 C41 C42 130.2(5) 1_655 .
C40 C41 S2 111.4(4) 1_655 1_655
C42 C41 S2 118.4(4) . 1_655
N1 C5 C4 122.2(6) . .
N1 C5 C6 116.3(5) . .
C4 C5 C6 121.5(6) . .
N4 C26 C25 121.5(6) . .
N4 C26 C27 116.4(5) . .
C25 C26 C27 122.1(6) . .
O8 C42 O7 125.5(5) . .
O8 C42 C41 119.3(5) . .
O7 C42 C41 115.1(5) . .
C8 C9 C10 118.6(6) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
N3 C11 C12 122.2(6) . .
N3 C11 C10 117.6(5) . .
C12 C11 C10 120.2(6) . .
C29 C28 C27 118.8(6) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
N5 C27 C28 121.3(6) . .
N5 C27 C26 117.3(5) . .
C28 C27 C26 121.4(6) . .
C39 C38 C37 128.1(5) . .
C39 C38 S2 111.3(4) . .
C37 C38 S2 120.6(4) . .
C18 C17 C16 128.4(6) . .
C18 C17 S1 111.2(4) . 1_455
C16 C17 S1 120.3(4) . 1_455
C30 C29 C28 120.1(6) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
O4 C21 O3 126.1(6) . .
O4 C21 C20 118.7(5) . .
O3 C21 C20 115.2(6) . .
N3 C15 C14 122.9(7) . .
N3 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
O1 C16 O2 120.6(5) . .
O1 C16 C17 119.6(5) . .
O2 C16 C17 119.8(5) . .
O1 C16 Er1 60.9(3) . .
O2 C16 Er1 59.7(3) . .
C17 C16 Er1 178.1(4) . .
N6 C36 C35 122.6(7) . .
N6 C36 H36 118.7 . .
C35 C36 H36 118.7 . .
C38 C39 C40 113.4(6) . .
C38 C39 H39 123.3 . .
C40 C39 H39 123.3 . .
C44 C45 C46 113.0(5) . .
C44 C45 H45 123.5 . .
C46 C45 H45 123.5 . .
N4 C22 C23 123.3(7) . .
N4 C22 H22 118.3 . .
C23 C22 H22 118.3 . .
C29 C30 C31 118.4(6) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C34 C35 C36 119.0(7) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C14 C13 C12 119.3(7) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C34 C33 C32 118.7(7) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
N1 C1 C2 123.0(7) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C41 C40 C39 112.3(6) 1_455 .
C41 C40 H40 123.9 1_455 .
C39 C40 H40 123.9 . .
C7 C8 C9 119.5(6) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C23 C24 C25 119.3(6) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C20 C19 C18 112.9(6) . 1_655
C20 C19 H19 123.5 . .
C18 C19 H19 123.5 1_655 .
C24 C25 C26 119.6(7) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C13 C14 C15 118.8(7) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C47 C46 C45 112.9(5) . .
C47 C46 H46 123.6 . .
C45 C46 H46 123.6 . .
C17 C18 C19 112.7(6) . 1_455
C17 C18 H18 123.6 . .
C19 C18 H18 123.6 1_455 .
C13 C12 C11 118.2(7) . .
C13 C12 H12 120.9 . .
C11 C12 H12 120.9 . .
C3 C4 C5 119.2(7) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C24 C23 C22 118.4(7) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
C3 C2 C1 118.0(7) . .
C3 C2 H2 121.0 . .
C1 C2 H2 121.0 . .
C8 C7 C6 119.4(6) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C35 C34 C33 119.7(7) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C4 C3 C2 119.5(7) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O3 2.228(4) .
Er1 O10 2.231(4) .
Er1 O9 2.305(4) .
Er1 O2 2.414(4) .
Er1 O1 2.440(4) .
Er1 N1 2.492(5) .
Er1 N2 2.517(4) .
Er1 N3 2.545(5) .
Er1 C16 2.791(5) .
Er2 O7 2.240(4) .
Er2 O12 2.264(4) .
Er2 O11 2.281(4) 2_878
Er2 O6 2.409(4) .
Er2 O5 2.430(4) .
Er2 N4 2.488(5) .
Er2 N5 2.504(5) .
Er2 N6 2.531(5) .
Er2 C37 2.784(5) .
S2 C38 1.717(6) .
S2 C41 1.722(5) 1_455
S1 C20 1.721(6) .
S1 C17 1.723(6) 1_655
S3 C47 1.720(5) .
S3 C44 1.725(5) .
O5 C37 1.264(7) .
O2 C16 1.270(7) .
O12 C48 1.262(6) .
N5 C31 1.336(7) .
N5 C27 1.355(7) .
O11 C48 1.244(6) .
O11 Er2 2.281(4) 2_878
O9 C43 1.246(6) .
N2 C6 1.348(7) .
N2 C10 1.349(7) .
O7 C42 1.285(7) .
O10 C43 1.257(6) 2_777
O1 C16 1.258(7) .
O4 C21 1.223(8) .
N4 C22 1.348(8) .
N4 C26 1.350(7) .
O3 C21 1.266(7) .
N6 C36 1.347(8) .
N6 C32 1.350(8) .
O6 C37 1.272(7) .
O8 C42 1.231(7) .
N3 C15 1.338(8) .
N3 C11 1.340(8) .
C48 C47 1.485(7) .
N1 C5 1.333(8) .
N1 C1 1.343(8) .
C47 C46 1.373(8) .
C43 O10 1.257(6) 2_777
C43 C44 1.496(7) .
C20 C19 1.360(9) .
C20 C21 1.498(8) .
C10 C9 1.393(8) .
C10 C11 1.483(8) .
C44 C45 1.356(8) .
C37 C38 1.467(7) .
C32 C33 1.391(9) .
C32 C31 1.494(9) .
C31 C30 1.387(8) .
C6 C7 1.401(8) .
C6 C5 1.490(9) .
C41 C40 1.369(9) 1_655
C41 C42 1.488(7) .
C41 S2 1.722(5) 1_655
C5 C4 1.390(8) .
C26 C25 1.388(9) .
C26 C27 1.470(9) .
C9 C8 1.385(10) .
C9 H9 0.9300 .
C11 C12 1.395(8) .
C28 C29 1.373(11) .
C28 C27 1.400(8) .
C28 H28 0.9300 .
C38 C39 1.361(8) .
C17 C18 1.371(8) .
C17 C16 1.470(7) .
C17 S1 1.723(6) 1_455
C29 C30 1.369(11) .
C29 H29 0.9300 .
C15 C14 1.378(9) .
C15 H15 0.9300 .
C36 C35 1.386(10) .
C36 H36 0.9300 .
C39 C40 1.407(8) .
C39 H39 0.9300 .
C45 C46 1.405(7) .
C45 H45 0.9300 .
C22 C23 1.383(9) .
C22 H22 0.9300 .
C30 H30 0.9300 .
C35 C34 1.365(12) .
C35 H35 0.9300 .
C13 C14 1.374(11) .
C13 C12 1.393(11) .
C13 H13 0.9300 .
C33 C34 1.380(11) .
C33 H33 0.9300 .
C1 C2 1.387(10) .
C1 H1 0.9300 .
C40 C41 1.369(9) 1_455
C40 H40 0.9300 .
C8 C7 1.358(10) .
C8 H8 0.9300 .
C24 C23 1.369(11) .
C24 C25 1.382(11) .
C24 H24 0.9300 .
C19 C18 1.406(8) 1_655
C19 H19 0.9300 .
C25 H25 0.9300 .
C14 H14 0.9300 .
C46 H46 0.9300 .
C18 C19 1.406(8) 1_455
C18 H18 0.9300 .
C12 H12 0.9300 .
C4 C3 1.369(11) .
C4 H4 0.9300 .
C23 H23 0.9300 .
C2 C3 1.378(11) .
C2 H2 0.9300 .
C7 H7 0.9300 .
C34 H34 0.9300 .
C3 H3 0.9300 .
