#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:21:35 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236820 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702172.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_7702172
loop_
_publ_author_name
'Benmansour, Samia'
'Pérez-Herráez, Irene'
'Cerezo-Navarrete, Christian'
'López-Martínez, Gustavo'
'Martínez Hernández, Cristian'
'Gómez-García, Carlos J'
_publ_section_title
;
 Solvent-modulation of the structure and dimensionality in
 lanthanoid-anilato coordination polymers.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6729
_journal_page_last               6741
_journal_paper_doi               10.1039/c8dt00143j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C34H36Er2Cl6O16N4
_chemical_formula_sum            'C34 H36 Cl6 Er2 N4 O16'
_chemical_formula_weight         1303.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.296(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9164(4)
_cell_length_b                   13.7903(7)
_cell_length_c                   14.8136(5)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.9809
_cell_measurement_theta_min      3.2839
_cell_volume                     2505.22(18)
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12808
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.035
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.510
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         7613
_refine_ls_number_restraints     563
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0811P)²+12.8617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6512
_reflns_number_total             7613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00143j2.cif
_cod_data_source_block           shelx_Sam_IP32
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7702172
_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   0.423
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'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 0.4362 0.5208 0.2895 0.0252(3) Uani 1 1 d . . . . .
O1D O 0.4438(13) 0.3662(13) 0.2292(11) 0.037(3) Uani 1 1 d D U . . .
O11D O 0.4729(13) 0.6773(11) 0.2818(12) 0.034(4) Uani 1 1 d . . . . .
O2 O 0.2643(10) 0.5117(13) 0.1752(9) 0.031(3) Uani 1 1 d . U . . .
O3 O 0.4432(10) 0.5454(12) 0.1320(10) 0.033(4) Uani 1 1 d . U . . .
O12 O 0.5500(10) 0.5464(11) 0.4509(9) 0.028(3) Uani 1 1 d . U . . .
O13 O 0.6202(10) 0.4868(12) 0.3143(9) 0.030(3) Uani 1 1 d . U . . .
O22 O 0.3172(11) 0.6002(11) 0.3618(10) 0.026(3) Uani 1 1 d . U . . .
O23 O 0.3747(10) 0.4166(11) 0.3855(9) 0.023(2) Uani 1 1 d . U . . .
Er2 Er 0.08430(7) 0.47237(10) -0.30547(6) 0.0251(3) Uani 1 1 d . . . . .
O22D O 0.0460(13) 0.3170(12) -0.2882(12) 0.034(4) Uani 1 1 d . . . . .
O32D O 0.0790(12) 0.6287(12) -0.2508(10) 0.031(4) Uani 1 1 d D . . . .
O5 O 0.2579(10) 0.4804(12) -0.1894(9) 0.024(3) Uani 1 1 d . U . . .
O6 O 0.0763(10) 0.4561(12) -0.1473(9) 0.027(3) Uani 1 1 d . U . . .
C11D C 0.505(2) 0.759(2) 0.263(2) 0.043(6) Uani 1 1 d . U . . .
N11D N 0.476(2) 0.839(2) 0.2877(19) 0.065(6) Uani 1 1 d . U . . .
C12D C 0.400(3) 0.834(2) 0.349(2) 0.058(9) Uani 1 1 d . . . . .
H12A H 0.3355 0.8751 0.3207 0.087 Uiso 1 1 calc R U . . .
H12B H 0.4382 0.8578 0.4135 0.087 Uiso 1 1 calc R U . . .
H12C H 0.3761 0.7672 0.3528 0.087 Uiso 1 1 calc R U . . .
C13D C 0.5145(18) 0.9348(19) 0.2728(18) 0.037(6) Uani 1 1 d . . . . .
H13A H 0.5653 0.9295 0.2359 0.056 Uiso 1 1 calc R U . . .
H13B H 0.5516 0.9649 0.3344 0.056 Uiso 1 1 calc R U . . .
H13C H 0.4521 0.9749 0.2380 0.056 Uiso 1 1 calc R U . . .
C14D C 0.580(2) 0.770(3) 0.203(2) 0.050(9) Uani 1 1 d . . . . .
H14A H 0.6559 0.7737 0.2447 0.074 Uiso 1 1 calc R U . . .
H14B H 0.5616 0.8288 0.1646 0.074 Uiso 1 1 calc R U . . .
H14C H 0.5722 0.7134 0.1608 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1598(15) 0.482(2) 0.0163(14) 0.029(5) Uani 1 1 d . U . . .
Cl1 Cl 0.0408(4) 0.4606(6) 0.0408(4) 0.0411(16) Uani 1 1 d . U . . .
C2 C 0.2548(15) 0.5033(16) 0.0903(14) 0.023(5) Uani 1 1 d . U . . .
C3 C 0.3613(14) 0.5218(19) 0.0635(13) 0.023(3) Uani 1 1 d . U . . .
C4 C 0.3599(14) 0.5157(19) -0.0305(14) 0.025(4) Uani 1 1 d . U . . .
Cl4 Cl 0.4807(4) 0.5351(6) -0.0549(4) 0.0409(16) Uani 1 1 d . U . . .
C5 C 0.2649(15) 0.4904(16) -0.1040(14) 0.024(5) Uani 1 1 d . U . . .
C6 C 0.1627(14) 0.4751(18) -0.0785(13) 0.0204(17) Uani 1 1 d . U . . .
C11 C 0.7212(14) 0.5367(16) 0.5675(13) 0.021(4) Uani 1 1 d . U . . .
Cl11 Cl 0.6803(4) 0.5857(5) 0.6561(4) 0.0307(13) Uani 1 1 d . U . . .
C12 C 0.6489(14) 0.5252(19) 0.4772(13) 0.022(3) Uani 1 1 d . U . . .
C13 C 0.6930(15) 0.4861(15) 0.3951(14) 0.0218(17) Uani 1 1 d . U . . .
C14 C 0.7970(15) 0.4555(17) 0.4171(14) 0.025(4) Uani 1 1 d . U . . .
Cl14 Cl 0.8410(4) 0.4094(5) 0.3261(4) 0.0310(13) Uani 1 1 d . U . . .
C15 C 0.8707(15) 0.4598(18) 0.5086(14) 0.023(4) Uani 1 1 d . U . . .
C16 C 0.8310(15) 0.5018(14) 0.5886(14) 0.021(4) Uani 1 1 d . U . . .
O15 O 0.9713(11) 0.4421(10) 0.5347(10) 0.024(2) Uani 1 1 d . U . . .
O16 O 0.9004(10) 0.5045(11) 0.6705(9) 0.026(3) Uani 1 1 d . U . . .
O25 O 0.2008(10) 0.3962(11) 0.6217(10) 0.024(3) Uani 1 1 d . U . . .
O26 O 0.1475(11) 0.5728(11) 0.5977(10) 0.025(3) Uani 1 1 d . U . . .
C21 C 0.2312(17) 0.5958(17) 0.4800(15) 0.0267(17) Uani 1 1 d . U . . .
Cl21 Cl 0.1946(5) 0.7198(4) 0.4649(4) 0.0321(12) Uani 1 1 d . U . . .
C22 C 0.2897(17) 0.5563(16) 0.4253(16) 0.0266(18) Uani 1 1 d . U . . .
C23 C 0.3212(17) 0.4469(16) 0.4401(16) 0.028(4) Uani 1 1 d . U . . .
C24 C 0.2923(17) 0.3949(16) 0.5061(15) 0.026(3) Uani 1 1 d . U . . .
Cl24 Cl 0.3274(4) 0.2729(4) 0.5204(4) 0.0314(12) Uani 1 1 d . U . . .
C25 C 0.2294(17) 0.4348(16) 0.5610(16) 0.0272(18) Uani 1 1 d . U . . .
C26 C 0.1999(16) 0.5436(16) 0.5447(15) 0.026(4) Uani 1 1 d . U . . .
C22D C 0.0427(19) 0.2240(19) -0.2921(18) 0.037(5) Uani 1 1 d . U . . .
N22D N -0.0135(19) 0.1753(17) -0.2491(14) 0.044(5) Uani 1 1 d . . . . .
C23D C -0.071(2) 0.231(3) -0.191(2) 0.063(10) Uani 1 1 d . . . . .
H23A H -0.0400 0.2964 -0.1774 0.094 Uiso 1 1 calc R U . . .
H23B H -0.0628 0.1972 -0.1309 0.094 Uiso 1 1 calc R U . . .
H23C H -0.1492 0.2365 -0.2268 0.094 Uiso 1 1 calc R U . . .
C24D C -0.026(2) 0.070(2) -0.256(2) 0.046(7) Uani 1 1 d . . . . .
H24A H -0.0215 0.0487 -0.3179 0.069 Uiso 1 1 calc R U . . .
H24B H -0.0969 0.0522 -0.2504 0.069 Uiso 1 1 calc R U . . .
H24C H 0.0322 0.0396 -0.2051 0.069 Uiso 1 1 calc R U . . .
C25D C 0.101(2) 0.172(2) -0.351(2) 0.044(7) Uani 1 1 d . . . . .
H25A H 0.0473 0.1375 -0.4028 0.066 Uiso 1 1 calc R U . . .
H25B H 0.1526 0.1258 -0.3110 0.066 Uiso 1 1 calc R U . . .
H25C H 0.1398 0.2194 -0.3776 0.066 Uiso 1 1 calc R U . . .
C32D C 0.026(3) 0.694(3) -0.232(2) 0.033(4) Uani 0.6 1 d D U P A 1
N32D N -0.037(2) 0.746(2) -0.296(2) 0.031(5) Uani 0.6 1 d D U P A 1
C33D C -0.114(3) 0.823(3) -0.279(3) 0.035(9) Uani 0.6 1 d D U P A 1
H33A H -0.1896 0.7988 -0.3023 0.053 Uiso 0.6 1 calc R U P A 1
H33B H -0.1083 0.8821 -0.3134 0.053 Uiso 0.6 1 calc R U P A 1
H33C H -0.0947 0.8366 -0.2110 0.053 Uiso 0.6 1 calc R U P A 1
C34D C -0.043(6) 0.727(5) -0.392(3) 0.035(4) Uani 0.6 1 d D U P A 1
H34A H -0.1145 0.7004 -0.4271 0.052 Uiso 0.6 1 calc R U P A 1
H34B H 0.0140 0.6802 -0.3934 0.052 Uiso 0.6 1 calc R U P A 1
H34C H -0.0313 0.7876 -0.4224 0.052 Uiso 0.6 1 calc R U P A 1
C35D C 0.002(3) 0.693(3) -0.128(3) 0.035(4) Uani 0.6 1 d D U P A 1
H35A H -0.0403 0.6352 -0.1239 0.052 Uiso 0.6 1 calc R U P A 1
H35B H -0.0390 0.7512 -0.1223 0.052 Uiso 0.6 1 calc R U P A 1
H35C H 0.0716 0.6921 -0.0763 0.052 Uiso 0.6 1 calc R U P A 1
C32E C 0.006(4) 0.691(4) -0.280(3) 0.038(6) Uani 0.4 1 d D U P A 2
N32E N -0.033(4) 0.735(4) -0.221(3) 0.041(6) Uani 0.4 1 d D U P A 2
C33E C -0.128(5) 0.806(5) -0.252(4) 0.039(6) Uani 0.4 1 d D U P A 2
H33D H -0.1084 0.8618 -0.2843 0.058 Uiso 0.4 1 calc R U P A 2
H33E H -0.1458 0.8290 -0.1956 0.058 Uiso 0.4 1 calc R U P A 2
H33F H -0.1920 0.7736 -0.2952 0.058 Uiso 0.4 1 calc R U P A 2
C34E C 0.044(5) 0.732(5) -0.127(4) 0.037(5) Uani 0.4 1 d D U P A 2
H34D H 0.0394 0.6683 -0.0987 0.056 Uiso 0.4 1 calc R U P A 2
H34E H 0.0272 0.7829 -0.0883 0.056 Uiso 0.4 1 calc R U P A 2
H34F H 0.1180 0.7410 -0.1305 0.056 Uiso 0.4 1 calc R U P A 2
C35E C -0.034(8) 0.734(7) -0.389(4) 0.035(4) Uani 0.4 1 d D U P A 2
H35D H 0.0288 0.7619 -0.4037 0.052 Uiso 0.4 1 calc R U P A 2
H35E H -0.0892 0.7844 -0.3948 0.052 Uiso 0.4 1 calc R U P A 2
H35F H -0.0652 0.6816 -0.4342 0.052 Uiso 0.4 1 calc R U P A 2
C0AA C 0.559(5) 0.253(5) 0.370(4) 0.036(4) Uani 0.4 1 d D U P B 1
H0AA H 0.6168 0.2934 0.4126 0.054 Uiso 0.4 1 calc R U P B 1
H0AB H 0.5877 0.1874 0.3677 0.054 Uiso 0.4 1 calc R U P B 1
H0AC H 0.4973 0.2498 0.3950 0.054 Uiso 0.4 1 calc R U P B 1
C1AA C 0.674(4) 0.207(4) 0.237(5) 0.034(4) Uani 0.4 1 d D U P B 1
H1AA H 0.6831 0.1826 0.3009 0.050 Uiso 0.4 1 calc R U P B 1
H1AB H 0.7423 0.2367 0.2351 0.050 Uiso 0.4 1 calc R U P B 1
H1AC H 0.6560 0.1523 0.1916 0.050 Uiso 0.4 1 calc R U P B 1
N7 N 0.585(3) 0.279(3) 0.210(3) 0.034(4) Uani 0.4 1 d D U P B 1
C8 C 0.519(4) 0.302(4) 0.260(3) 0.035(3) Uani 0.4 1 d D U P B 1
C10 C 0.533(4) 0.316(5) 0.115(4) 0.035(4) Uani 0.4 1 d D U P B 1
H10A H 0.5502 0.3848 0.1121 0.052 Uiso 0.4 1 calc R U P B 1
H10B H 0.4536 0.3080 0.0984 0.052 Uiso 0.4 1 calc R U P B 1
H10C H 0.5590 0.2798 0.0691 0.052 Uiso 0.4 1 calc R U P B 1
C0AB C 0.573(3) 0.328(3) 0.122(3) 0.041(4) Uani 0.6 1 d D U P B 2
H0AD H 0.5351 0.3788 0.0772 0.061 Uiso 0.6 1 calc R U P B 2
H0AE H 0.5658 0.2660 0.0877 0.061 Uiso 0.6 1 calc R U P B 2
H0AF H 0.6504 0.3448 0.1482 0.061 Uiso 0.6 1 calc R U P B 2
C1AB C 0.661(3) 0.193(3) 0.256(4) 0.041(4) Uani 0.6 1 d D U P B 2
H1AD H 0.6935 0.2307 0.2163 0.062 Uiso 0.6 1 calc R U P B 2
H1AE H 0.6334 0.1314 0.2253 0.062 Uiso 0.6 1 calc R U P B 2
H1AF H 0.7154 0.1807 0.3181 0.062 Uiso 0.6 1 calc R U P B 2
N7A N 0.568(3) 0.249(2) 0.271(2) 0.042(3) Uani 0.6 1 d D U P B 2
C8A C 0.517(3) 0.318(3) 0.211(3) 0.040(3) Uani 0.6 1 d D U P B 2
C10A C 0.529(3) 0.252(4) 0.352(3) 0.041(4) Uani 0.6 1 d D U P B 2
H10D H 0.5308 0.1860 0.3780 0.062 Uiso 0.6 1 calc R U P B 2
H10E H 0.4540 0.2760 0.3322 0.062 Uiso 0.6 1 calc R U P B 2
H10F H 0.5756 0.2944 0.4007 0.062 Uiso 0.6 1 calc R U P B 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O11D Er1 O1D 146.8(5) . .
O11D Er1 O23 138.6(6) . .
O1D Er1 O23 74.5(5) . .
O11D Er1 O2 100.7(6) . .
O1D Er1 O2 79.5(6) . .
O23 Er1 O2 88.9(5) . .
O11D Er1 O13 88.9(6) . .
O1D Er1 O13 73.3(5) . .
O23 Er1 O13 107.8(5) . .
O2 Er1 O13 142.4(5) . .
O11D Er1 O3 74.8(6) . .
O1D Er1 O3 74.7(5) . .
O23 Er1 O3 144.0(5) . .
O2 Er1 O3 67.6(4) . .
O13 Er1 O3 80.4(4) . .
O11D Er1 O22 75.9(5) . .
O1D Er1 O22 134.5(5) . .
O23 Er1 O22 67.6(5) . .
O2 Er1 O22 75.6(5) . .
O13 Er1 O22 141.8(5) . .
O3 Er1 O22 126.7(5) . .
O11D Er1 O12 80.5(6) . .
O1D Er1 O12 115.4(5) . .
O23 Er1 O12 72.7(5) . .
O2 Er1 O12 150.8(4) . .
O13 Er1 O12 66.4(4) . .
O3 Er1 O12 138.7(4) . .
O22 Er1 O12 76.5(5) . .
C8A O1D Er1 134(2) . .
C8 O1D Er1 128(3) . .
C11D O11D Er1 165.7(17) . .
C2 O2 Er1 120.9(12) . .
C3 O3 Er1 118.1(12) . .
C12 O12 Er1 121.5(12) . .
C13 O13 Er1 124.4(11) . .
C22 O22 Er1 119.0(13) . .
C23 O23 Er1 122.4(13) . .
O22D Er2 O32D 145.4(5) . .
O22D Er2 O26 141.1(5) . 1_554
O32D Er2 O26 73.4(5) . 1_554
O22D Er2 O16 87.0(6) . 1_454
O32D Er2 O16 74.7(5) . 1_454
O26 Er2 O16 109.4(5) 1_554 1_454
O22D Er2 O25 79.7(5) . 1_554
O32D Er2 O25 132.0(5) . 1_554
O26 Er2 O25 65.4(5) 1_554 1_554
O16 Er2 O25 141.4(5) 1_454 1_554
O22D Er2 O5 99.0(6) . .
O32D Er2 O5 80.0(5) . .
O26 Er2 O5 89.1(5) 1_554 .
O16 Er2 O5 142.3(4) 1_454 .
O25 Er2 O5 75.9(5) 1_554 .
O22D Er2 O6 73.6(6) . .
O32D Er2 O6 74.3(5) . .
O26 Er2 O6 142.6(5) 1_554 .
O16 Er2 O6 79.1(4) 1_454 .
O25 Er2 O6 129.6(5) 1_554 .
O5 Er2 O6 67.3(4) . .
O22D Er2 O15 81.8(5) . 1_454
O32D Er2 O15 115.6(5) . 1_454
O26 Er2 O15 73.5(5) 1_554 1_454
O16 Er2 O15 66.9(4) 1_454 1_454
O25 Er2 O15 75.4(5) 1_554 1_454
O5 Er2 O15 150.7(4) . 1_454
O6 Er2 O15 138.9(4) . 1_454
C22D O22D Er2 163.6(15) . .
C32D O32D Er2 148(2) . .
C32E O32D Er2 128(3) . .
C5 O5 Er2 119.6(11) . .
C6 O6 Er2 117.8(11) . .
N11D C11D O11D 125(3) . .
N11D C11D C14D 113(3) . .
O11D C11D C14D 122(3) . .
C11D N11D C13D 128(3) . .
C11D N11D C12D 116(3) . .
C13D N11D C12D 116(2) . .
N11D C12D H12A 109.5 . .
N11D C12D H12B 109.5 . .
H12A C12D H12B 109.5 . .
N11D C12D H12C 109.5 . .
H12A C12D H12C 109.5 . .
H12B C12D H12C 109.5 . .
N11D C13D H13A 109.5 . .
N11D C13D H13B 109.5 . .
H13A C13D H13B 109.5 . .
N11D C13D H13C 109.5 . .
H13A C13D H13C 109.5 . .
H13B C13D H13C 109.5 . .
C11D C14D H14A 109.5 . .
C11D C14D H14B 109.5 . .
H14A C14D H14B 109.5 . .
C11D C14D H14C 109.5 . .
H14A C14D H14C 109.5 . .
H14B C14D H14C 109.5 . .
C2 C1 C6 120.0(16) . .
C2 C1 Cl1 119.7(15) . .
C6 C1 Cl1 120.3(15) . .
O2 C2 C1 127.1(17) . .
O2 C2 C3 115.5(17) . .
C1 C2 C3 117.4(17) . .
O3 C3 C4 124.6(17) . .
O3 C3 C2 114.9(16) . .
C4 C3 C2 120.5(17) . .
C3 C4 C5 121.7(16) . .
C3 C4 Cl4 118.1(15) . .
C5 C4 Cl4 120.1(14) . .
O5 C5 C4 125.6(17) . .
O5 C5 C6 116.8(17) . .
C4 C5 C6 117.6(17) . .
O6 C6 C1 120.9(16) . .
O6 C6 C5 116.4(16) . .
C1 C6 C5 122.7(17) . .
C12 C11 C16 119.7(18) . .
C12 C11 Cl11 120.9(15) . .
C16 C11 Cl11 119.3(15) . .
O12 C12 C11 126.4(18) . .
O12 C12 C13 114.6(16) . .
C11 C12 C13 118.9(16) . .
O13 C13 C14 128.1(18) . .
O13 C13 C12 112.5(15) . .
C14 C13 C12 119.4(17) . .
C13 C14 C15 123.2(18) . .
C13 C14 Cl14 118.1(16) . .
C15 C14 Cl14 118.7(15) . .
O15 C15 C14 128.0(18) . .
O15 C15 C16 113.4(17) . .
C14 C15 C16 118.2(17) . .
O16 C16 C11 123.6(17) . .
O16 C16 C15 116.2(16) . .
C11 C16 C15 120.1(17) . .
C15 O15 Er2 121.3(12) . 1_656
C16 O16 Er2 121.5(11) . 1_656
C25 O25 Er2 122.5(14) . 1_556
C26 O26 Er2 124.1(14) . 1_556
C26 C21 C22 123(2) . .
C26 C21 Cl21 118.4(16) . .
C22 C21 Cl21 118.7(16) . .
O22 C22 C21 126(2) . .
O22 C22 C23 116.5(18) . .
C21 C22 C23 117.8(18) . .
O23 C23 C24 127(2) . .
O23 C23 C22 113.3(18) . .
C24 C23 C22 119.6(18) . .
C23 C24 C25 123(2) . .
C23 C24 Cl24 118.6(16) . .
C25 C24 Cl24 118.5(16) . .
O25 C25 C24 128(2) . .
O25 C25 C26 115.4(18) . .
C24 C25 C26 116.1(18) . .
O26 C26 C21 128(2) . .
O26 C26 C25 111.6(18) . .
C21 C26 C25 120.8(18) . .
O22D C22D N22D 121(2) . .
O22D C22D C25D 119(2) . .
N22D C22D C25D 120(2) . .
C22D N22D C24D 123(2) . .
C22D N22D C23D 118(3) . .
C24D N22D C23D 119(2) . .
N22D C23D H23A 109.5 . .
N22D C23D H23B 109.5 . .
H23A C23D H23B 109.5 . .
N22D C23D H23C 109.5 . .
H23A C23D H23C 109.5 . .
H23B C23D H23C 109.5 . .
N22D C24D H24A 109.5 . .
N22D C24D H24B 109.5 . .
H24A C24D H24B 109.5 . .
N22D C24D H24C 109.5 . .
H24A C24D H24C 109.5 . .
H24B C24D H24C 109.5 . .
C22D C25D H25A 109.5 . .
C22D C25D H25B 109.5 . .
H25A C25D H25B 109.5 . .
C22D C25D H25C 109.5 . .
H25A C25D H25C 109.5 . .
H25B C25D H25C 109.5 . .
O32D C32D N32D 121(3) . .
O32D C32D C35D 119(3) . .
N32D C32D C35D 116(3) . .
C32D N32D C34D 118(3) . .
C32D N32D C33D 124(3) . .
C34D N32D C33D 117(3) . .
N32D C33D H33A 109.5 . .
N32D C33D H33B 109.5 . .
H33A C33D H33B 109.5 . .
N32D C33D H33C 109.5 . .
H33A C33D H33C 109.5 . .
H33B C33D H33C 109.5 . .
N32D C34D H34A 109.5 . .
N32D C34D H34B 109.5 . .
H34A C34D H34B 109.5 . .
N32D C34D H34C 109.5 . .
H34A C34D H34C 109.5 . .
H34B C34D H34C 109.5 . .
C32D C35D H35A 109.5 . .
C32D C35D H35B 109.5 . .
H35A C35D H35B 109.5 . .
C32D C35D H35C 109.5 . .
H35A C35D H35C 109.5 . .
H35B C35D H35C 109.5 . .
O32D C32E N32E 120(3) . .
O32D C32E C35E 124(4) . .
N32E C32E C35E 115(4) . .
C32E N32E C34E 110(4) . .
C32E N32E C33E 124(3) . .
C34E N32E C33E 124(4) . .
N32E C33E H33D 109.5 . .
N32E C33E H33E 109.5 . .
H33D C33E H33E 109.5 . .
N32E C33E H33F 109.5 . .
H33D C33E H33F 109.5 . .
H33E C33E H33F 109.5 . .
N32E C34E H34D 109.5 . .
N32E C34E H34E 109.5 . .
H34D C34E H34E 109.5 . .
N32E C34E H34F 109.5 . .
H34D C34E H34F 109.5 . .
H34E C34E H34F 109.5 . .
C32E C35E H35D 109.5 . .
C32E C35E H35E 109.5 . .
H35D C35E H35E 109.5 . .
C32E C35E H35F 109.5 . .
H35D C35E H35F 109.5 . .
H35E C35E H35F 109.5 . .
C8 C0AA H0AA 109.5 . .
C8 C0AA H0AB 109.5 . .
H0AA C0AA H0AB 109.5 . .
C8 C0AA H0AC 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
N7 C1AA H1AA 109.5 . .
N7 C1AA H1AB 109.5 . .
H1AA C1AA H1AB 109.5 . .
N7 C1AA H1AC 109.5 . .
H1AA C1AA H1AC 109.5 . .
H1AB C1AA H1AC 109.5 . .
C8 N7 C10 106(3) . .
C8 N7 C1AA 126(3) . .
C10 N7 C1AA 126(4) . .
O1D C8 N7 120(3) . .
O1D C8 C0AA 126(3) . .
N7 C8 C0AA 113(3) . .
N7 C10 H10A 109.5 . .
N7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8A C0AB H0AD 109.5 . .
C8A C0AB H0AE 109.5 . .
H0AD C0AB H0AE 109.5 . .
C8A C0AB H0AF 109.5 . .
H0AD C0AB H0AF 109.5 . .
H0AE C0AB H0AF 109.5 . .
N7A C1AB H1AD 109.5 . .
N7A C1AB H1AE 109.5 . .
H1AD C1AB H1AE 109.5 . .
N7A C1AB H1AF 109.5 . .
H1AD C1AB H1AF 109.5 . .
H1AE C1AB H1AF 109.5 . .
C8A N7A C10A 108(3) . .
C8A N7A C1AB 122(3) . .
C10A N7A C1AB 130(3) . .
O1D C8A N7A 119(3) . .
O1D C8A C0AB 132(3) . .
N7A C8A C0AB 109(3) . .
N7A C10A H10D 109.5 . .
N7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
N7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O11D 2.220(15) .
Er1 O1D 2.326(17) .
Er1 O23 2.331(14) .
Er1 O2 2.336(13) .
Er1 O13 2.336(12) .
Er1 O3 2.387(14) .
Er1 O22 2.396(13) .
Er1 O12 2.407(14) .
O1D C8A 1.25(3) .
O1D C8 1.29(4) .
O11D C11D 1.26(3) .
O2 C2 1.23(2) .
O3 C3 1.26(2) .
O12 C12 1.25(2) .
O13 C13 1.27(2) .
O22 C22 1.26(2) .
O23 C23 1.29(2) .
Er2 O22D 2.232(16) .
Er2 O32D 2.311(16) .
Er2 O26 2.318(14) 1_554
Er2 O16 2.331(12) 1_454
Er2 O25 2.357(13) 1_554
Er2 O5 2.361(12) .
Er2 O6 2.388(13) .
Er2 O15 2.396(14) 1_454
O22D C22D 1.28(3) .
O32D C32D 1.22(3) .
O32D C32E 1.25(4) .
O5 C5 1.25(2) .
O6 C6 1.28(2) .
C11D N11D 1.25(4) .
C11D C14D 1.52(3) .
N11D C13D 1.46(4) .
N11D C12D 1.55(3) .
C12D H12A 0.9800 .
C12D H12B 0.9800 .
C12D H12C 0.9800 .
C13D H13A 0.9800 .
C13D H13B 0.9800 .
C13D H13C 0.9800 .
C14D H14A 0.9800 .
C14D H14B 0.9800 .
C14D H14C 0.9800 .
C1 C2 1.40(3) .
C1 C6 1.42(3) .
C1 Cl1 1.711(18) .
C2 C3 1.57(2) .
C3 C4 1.39(3) .
C4 C5 1.40(3) .
C4 Cl4 1.730(18) .
C5 C6 1.50(2) .
C11 C12 1.38(3) .
C11 C16 1.44(3) .
C11 Cl11 1.70(2) .
C12 C13 1.59(3) .
C13 C14 1.35(3) .
C14 C15 1.39(3) .
C14 Cl14 1.74(2) .
C15 O15 1.26(2) .
C15 C16 1.54(3) .
C16 O16 1.26(2) .
O15 Er2 2.396(14) 1_656
O16 Er2 2.331(12) 1_656
O25 C25 1.20(2) .
O25 Er2 2.357(13) 1_556
O26 C26 1.25(2) .
O26 Er2 2.318(14) 1_556
C21 C26 1.36(3) .
C21 C22 1.38(3) .
C21 Cl21 1.77(2) .
C22 C23 1.56(3) .
C23 C24 1.36(3) .
C24 C25 1.43(3) .
C24 Cl24 1.74(2) .
C25 C26 1.55(3) .
C22D N22D 1.29(3) .
C22D C25D 1.50(3) .
N22D C24D 1.46(3) .
N22D C23D 1.52(4) .
C23D H23A 0.9800 .
C23D H23B 0.9800 .
C23D H23C 0.9800 .
C24D H24A 0.9800 .
C24D H24B 0.9800 .
C24D H24C 0.9800 .
C25D H25A 0.9800 .
C25D H25B 0.9800 .
C25D H25C 0.9800 .
C32D N32D 1.26(4) .
C32D C35D 1.66(5) .
N32D C34D 1.43(5) .
N32D C33D 1.53(4) .
C33D H33A 0.9800 .
C33D H33B 0.9800 .
C33D H33C 0.9800 .
C34D H34A 0.9800 .
C34D H34B 0.9800 .
C34D H34C 0.9800 .
C35D H35A 0.9800 .
C35D H35B 0.9800 .
C35D H35C 0.9800 .
C32E N32E 1.28(4) .
C32E C35E 1.65(6) .
N32E C34E 1.43(5) .
N32E C33E 1.53(5) .
C33E H33D 0.9800 .
C33E H33E 0.9800 .
C33E H33F 0.9800 .
C34E H34D 0.9800 .
C34E H34E 0.9800 .
C34E H34F 0.9800 .
C35E H35D 0.9800 .
C35E H35E 0.9800 .
C35E H35F 0.9800 .
C0AA C8 1.69(5) .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
C1AA N7 1.48(4) .
C1AA H1AA 0.9800 .
C1AA H1AB 0.9800 .
C1AA H1AC 0.9800 .
N7 C8 1.34(4) .
N7 C10 1.45(5) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C0AB C8A 1.70(5) .
C0AB H0AD 0.9800 .
C0AB H0AE 0.9800 .
C0AB H0AF 0.9800 .
C1AB N7A 1.49(4) .
C1AB H1AD 0.9800 .
C1AB H1AE 0.9800 .
C1AB H1AF 0.9800 .
N7A C8A 1.33(4) .
N7A C10A 1.45(5) .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
