#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:02:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180120 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/18/7101885.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_7101885
loop_
_publ_author_name
'Albrecht, Markus'
'Osetska, Olga'
'Klankermayer, Jürgen'
'Fröhlich, Roland'
'Gumy, Frédéric'
'Bünzli, Jean-Claude G'
_publ_section_title
;
 Enhancement of near-IR emission by bromine substitution in lanthanide
 complexes with 2-carboxamide-8-hydroxyquinoline.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1834
_journal_page_last               1836
_journal_paper_doi               10.1039/b618918k
_journal_year                    2007
_chemical_formula_sum            'C48 H56 Cl3 Er F3 K N6 O10 S'
_chemical_formula_weight         1278.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.44(1)
_cell_angle_beta                 110.20(1)
_cell_angle_gamma                91.18(1)
_cell_formula_units_Z            2
_cell_length_a                   13.531(1)
_cell_length_b                   15.467(1)
_cell_length_c                   15.721(1)
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2732.4(3)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinwoski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_correction_T_min  0.6953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0461
_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)+(0.0645P)²+0.8921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                7647
_reflns_number_total             9457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618918k.txt
_cod_data_source_block           fro3934
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101885
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er Er 0.475945(18) 0.320347(16) 0.657032(15) 0.02908(10) Uani 1 1 d .
N11 N 0.4588(3) 0.1476(3) 0.6264(3) 0.0301(10) Uani 1 1 d .
C12 C 0.5189(4) 0.1338(4) 0.7062(4) 0.0338(12) Uani 1 1 d .
C13 C 0.5898(4) 0.2196(4) 0.7953(4) 0.0339(12) Uani 1 1 d .
O13 O 0.5885(3) 0.3051(2) 0.7968(2) 0.0327(8) Uani 1 1 d .
C14 C 0.6573(5) 0.2072(4) 0.8778(4) 0.0411(14) Uani 1 1 d .
H14 H 0.7087 0.2604 0.9355 0.049 Uiso 1 1 calc R
C15 C 0.6480(5) 0.1150(5) 0.8743(5) 0.0534(16) Uani 1 1 d .
H15 H 0.6916 0.1090 0.9320 0.064 Uiso 1 1 calc R
C16 C 0.5789(6) 0.0342(5) 0.7915(5) 0.0611(19) Uani 1 1 d .
H16 H 0.5753 -0.0263 0.7922 0.073 Uiso 1 1 calc R
C17 C 0.5128(5) 0.0420(4) 0.7046(5) 0.0468(15) Uani 1 1 d .
C18 C 0.4407(6) -0.0355(5) 0.6134(5) 0.066(2) Uani 1 1 d .
H18 H 0.4350 -0.0986 0.6078 0.080 Uiso 1 1 calc R
C19 C 0.3786(6) -0.0224(4) 0.5327(5) 0.0599(18) Uani 1 1 d .
H19 H 0.3293 -0.0753 0.4727 0.072 Uiso 1 1 calc R
C20 C 0.3898(5) 0.0723(4) 0.5407(4) 0.0397(13) Uani 1 1 d .
C21 C 0.3272(5) 0.1080(4) 0.4663(4) 0.0394(13) Uani 1 1 d .
O22 O 0.3460(3) 0.1969(3) 0.4946(3) 0.0445(10) Uani 1 1 d .
N23 N 0.2510(4) 0.0503(3) 0.3734(3) 0.0510(13) Uani 1 1 d .
C24 C 0.2268(6) -0.0566(4) 0.3177(5) 0.0616(19) Uani 1 1 d .
H24A H 0.2905 -0.0810 0.3442 0.074 Uiso 1 1 calc R
H24B H 0.2108 -0.0774 0.2452 0.074 Uiso 1 1 calc R
C25 C 0.1339(6) -0.1012(5) 0.3264(6) 0.078(2) Uani 1 1 d .
H25A H 0.1478 -0.0787 0.3981 0.116 Uiso 1 1 calc R
H25B H 0.1246 -0.1718 0.2921 0.116 Uiso 1 1 calc R
H25C H 0.0692 -0.0820 0.2947 0.116 Uiso 1 1 calc R
C26 C 0.1856(6) 0.0998(5) 0.3179(5) 0.066(2) Uani 1 1 d .
H26A H 0.1796 0.1625 0.3681 0.080 Uiso 1 1 calc R
H26B H 0.1130 0.0597 0.2758 0.080 Uiso 1 1 calc R
C27 C 0.2292(8) 0.1177(6) 0.2513(6) 0.094(3) Uani 1 1 d .
H27A H 0.3016 0.1565 0.2920 0.142 Uiso 1 1 calc R
H27B H 0.1840 0.1526 0.2201 0.142 Uiso 1 1 calc R
H27C H 0.2308 0.0558 0.1982 0.142 Uiso 1 1 calc R
N31 N 0.4359(3) 0.4460(3) 0.7999(3) 0.0319(10) Uani 1 1 d .
C32 C 0.5098(5) 0.5307(4) 0.8601(4) 0.0359(13) Uani 1 1 d .
C33 C 0.5954(4) 0.5411(4) 0.8285(4) 0.0337(12) Uani 1 1 d .
O33 O 0.5957(3) 0.4695(2) 0.7440(2) 0.0343(8) Uani 1 1 d .
C34 C 0.6705(5) 0.6263(4) 0.8898(4) 0.0500(15) Uani 1 1 d .
H34 H 0.7256 0.6370 0.8699 0.060 Uiso 1 1 calc R
C35 C 0.6680(6) 0.6974(5) 0.9803(5) 0.067(2) Uani 1 1 d .
H35 H 0.7222 0.7541 1.0203 0.080 Uiso 1 1 calc R
C36 C 0.5895(7) 0.6875(5) 1.0130(5) 0.065(2) Uani 1 1 d .
H36 H 0.5902 0.7364 1.0751 0.078 Uiso 1 1 calc R
C37 C 0.5068(6) 0.6029(4) 0.9524(4) 0.0512(17) Uani 1 1 d .
C38 C 0.4216(7) 0.5816(5) 0.9773(5) 0.066(2) Uani 1 1 d .
H38 H 0.4167 0.6261 1.0386 0.079 Uiso 1 1 calc R
C39 C 0.3467(6) 0.4974(5) 0.9137(5) 0.0626(19) Uani 1 1 d .
H39 H 0.2892 0.4850 0.9301 0.075 Uiso 1 1 calc R
C40 C 0.3553(5) 0.4294(4) 0.8240(4) 0.0425(14) Uani 1 1 d .
C41 C 0.2893(5) 0.3291(5) 0.7499(5) 0.0488(15) Uani 1 1 d .
O42 O 0.3264(3) 0.2724(3) 0.6894(3) 0.0521(11) Uani 1 1 d .
N43 N 0.1949(5) 0.2964(6) 0.7450(5) 0.085(2) Uani 1 1 d .
C44 C 0.1590(8) 0.1819(12) 0.6920(10) 0.159(7) Uani 1 1 d .
H44A H 0.2206 0.1495 0.6940 0.191 Uiso 1 1 calc R
H44B H 0.1178 0.1618 0.7232 0.191 Uiso 1 1 calc R
C45 C 0.0982(10) 0.1642(8) 0.5977(10) 0.131(4) Uani 1 1 d .
H45A H 0.1414 0.1849 0.5692 0.196 Uiso 1 1 calc R
H45B H 0.0402 0.1999 0.5990 0.196 Uiso 1 1 calc R
H45C H 0.0685 0.0947 0.5558 0.196 Uiso 1 1 calc R
C46 C 0.1301(8) 0.3508(12) 0.8013(8) 0.156(6) Uani 1 1 d .
H46A H 0.0928 0.3064 0.8149 0.187 Uiso 1 1 calc R
H46B H 0.1793 0.4033 0.8677 0.187 Uiso 1 1 calc R
C47 C 0.0596(11) 0.3889(8) 0.7563(9) 0.130(4) Uani 1 1 d .
H47A H 0.0959 0.4398 0.7508 0.195 Uiso 1 1 calc R
H47B H 0.0168 0.4168 0.7961 0.195 Uiso 1 1 calc R
H47C H 0.0131 0.3388 0.6885 0.195 Uiso 1 1 calc R
N51 N 0.4882(3) 0.3429(3) 0.5136(3) 0.0317(10) Uani 1 1 d .
C52 C 0.5772(4) 0.3242(4) 0.4937(4) 0.0333(12) Uani 1 1 d .
C53 C 0.6513(4) 0.2875(3) 0.5544(4) 0.0330(12) Uani 1 1 d .
O53 O 0.6274(3) 0.2740(2) 0.6224(2) 0.0340(8) Uani 1 1 d .
C54 C 0.7429(5) 0.2686(4) 0.5351(4) 0.0418(14) Uani 1 1 d .
H54 H 0.7938 0.2447 0.5729 0.050 Uiso 1 1 calc R
C55 C 0.7613(5) 0.2847(5) 0.4597(5) 0.0530(17) Uani 1 1 d .
H55 H 0.8243 0.2706 0.4485 0.064 Uiso 1 1 calc R
C56 C 0.6916(5) 0.3199(5) 0.4020(4) 0.0529(17) Uani 1 1 d .
H56 H 0.7068 0.3301 0.3527 0.063 Uiso 1 1 calc R
C57 C 0.5957(5) 0.3409(4) 0.4177(4) 0.0419(14) Uani 1 1 d .
C58 C 0.5188(5) 0.3799(4) 0.3669(4) 0.0489(16) Uani 1 1 d .
H58 H 0.5292 0.3941 0.3177 0.059 Uiso 1 1 calc R
C59 C 0.4296(5) 0.3979(4) 0.3868(4) 0.0430(14) Uani 1 1 d .
H59 H 0.3784 0.4240 0.3518 0.052 Uiso 1 1 calc R
C60 C 0.4146(4) 0.3766(4) 0.4615(4) 0.0343(12) Uani 1 1 d .
C61 C 0.3269(4) 0.3970(4) 0.5019(4) 0.0336(12) Uani 1 1 d .
O62 O 0.3478(3) 0.4055(3) 0.5888(2) 0.0389(9) Uani 1 1 d .
N63 N 0.2306(4) 0.4079(3) 0.4488(3) 0.0432(11) Uani 1 1 d .
C64 C 0.1855(5) 0.3794(4) 0.3388(4) 0.0484(15) Uani 1 1 d .
H64A H 0.1146 0.3369 0.3064 0.058 Uiso 1 1 calc R
H64B H 0.2321 0.3421 0.3073 0.058 Uiso 1 1 calc R
C65 C 0.1746(6) 0.4678(4) 0.3191(4) 0.0587(18) Uani 1 1 d .
H65A H 0.1378 0.5101 0.3587 0.088 Uiso 1 1 calc R
H65B H 0.1337 0.4460 0.2468 0.088 Uiso 1 1 calc R
H65C H 0.2455 0.5034 0.3394 0.088 Uiso 1 1 calc R
C66 C 0.1556(5) 0.4352(5) 0.4999(5) 0.0588(17) Uani 1 1 d .
H66A H 0.1032 0.4658 0.4674 0.071 Uiso 1 1 calc R
H66B H 0.1954 0.4833 0.5717 0.071 Uiso 1 1 calc R
C67 C 0.0966(6) 0.3480(6) 0.4953(6) 0.077(2) Uani 1 1 d .
H67A H 0.0564 0.3004 0.4244 0.115 Uiso 1 1 calc R
H67B H 0.0475 0.3691 0.5295 0.115 Uiso 1 1 calc R
H67C H 0.1481 0.3185 0.5291 0.115 Uiso 1 1 calc R
K1 K 0.77135(10) 0.40420(9) 0.82142(9) 0.0467(3) Uani 1 1 d .
S1 S 0.97808(14) 0.35966(13) 0.99971(13) 0.0591(5) Uani 1 1 d .
O1 O 1.0800(4) 0.4237(3) 1.0603(4) 0.0724(14) Uani 1 1 d .
O2 O 0.9406(5) 0.3302(4) 0.8923(3) 0.0903(18) Uani 1 1 d .
O3 O 0.9023(5) 0.3840(4) 1.0417(5) 0.117(2) Uani 1 1 d .
C1 C 1.0041(7) 0.2479(5) 1.0035(6) 0.072(2) Uani 1 1 d .
F1 F 0.9171(4) 0.1790(3) 0.9559(4) 0.1010(16) Uani 1 1 d .
F2 F 1.0507(6) 0.2588(4) 1.0972(4) 0.148(3) Uani 1 1 d .
F3 F 1.0684(4) 0.2097(4) 0.9570(5) 0.1139(18) Uani 1 1 d .
C71 C 0.5327(9) 0.1412(8) 0.1153(8) 0.127(4) Uani 1 1 d .
H71A H 0.5495 0.0803 0.0744 0.190 Uiso 1 1 calc R
H71B H 0.4565 0.1394 0.0850 0.190 Uiso 1 1 calc R
H71C H 0.5518 0.1500 0.1843 0.190 Uiso 1 1 calc R
C72 C 0.5933(8) 0.2220(7) 0.1185(6) 0.093(3) Uani 1 1 d .
H72A H 0.5781 0.2106 0.0485 0.111 Uiso 1 1 calc R
H72B H 0.5705 0.2826 0.1534 0.111 Uiso 1 1 calc R
O73 O 0.7049(5) 0.2326(4) 0.1704(4) 0.0810(15) Uani 1 1 d .
C74 C 0.7658(8) 0.3153(9) 0.1813(7) 0.114(4) Uani 1 1 d .
H74A H 0.7621 0.3042 0.1139 0.137 Uiso 1 1 calc R
H74B H 0.7346 0.3727 0.2084 0.137 Uiso 1 1 calc R
C75 C 0.8734(8) 0.3339(10) 0.2470(9) 0.136(5) Uani 1 1 d .
H75A H 0.8783 0.3562 0.3165 0.204 Uiso 1 1 calc R
H75B H 0.9149 0.3839 0.2444 0.204 Uiso 1 1 calc R
H75C H 0.9016 0.2745 0.2257 0.204 Uiso 1 1 calc R
Cl1 Cl -0.1702(7) 0.0020(5) 0.1059(6) 0.334(4) Uani 1 1 d .
Cl2 Cl -0.1015(3) 0.0875(3) 0.3184(4) 0.234(3) Uani 1 1 d .
Cl3 Cl -0.3119(4) -0.0251(3) 0.1906(5) 0.236(3) Uani 1 1 d .
C81 C -0.2086(10) 0.0577(9) 0.2085(12) 0.179(7) Uani 1 1 d .
H81 H -0.2347 0.1174 0.2098 0.215 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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O13 Er O33 80.64(12) . .
O13 Er O53 74.19(12) . .
O33 Er O53 77.89(12) . .
O13 Er O22 129.69(12) . .
O33 Er O22 146.46(12) . .
O53 Er O22 95.53(13) . .
O13 Er O42 87.53(14) . .
O33 Er O42 129.23(13) . .
O53 Er O42 144.83(13) . .
O22 Er O42 73.15(14) . .
O13 Er O62 149.13(12) . .
O33 Er O62 84.83(12) . .
O53 Er O62 128.90(12) . .
O22 Er O62 73.82(13) . .
O42 Er O62 80.80(13) . .
O13 Er N51 138.34(13) . .
O33 Er N51 78.18(12) . .
O53 Er N51 66.53(13) . .
O22 Er N51 69.19(12) . .
O42 Er N51 133.23(15) . .
O62 Er N51 62.96(13) . .
O13 Er N11 67.56(12) . .
O33 Er N11 143.60(13) . .
O53 Er N11 76.80(12) . .
O22 Er N11 62.16(13) . .
O42 Er N11 68.43(13) . .
O62 Er N11 131.55(13) . .
N51 Er N11 114.23(13) . .
O13 Er N31 77.90(13) . .
O33 Er N31 67.06(13) . .
O53 Er N31 138.04(13) . .
O22 Er N31 126.44(14) . .
O42 Er N31 62.19(13) . .
O62 Er N31 71.36(12) . .
N51 Er N31 124.15(13) . .
N11 Er N31 119.83(13) . .
O13 Er K1 45.55(8) . .
O33 Er K1 45.68(9) . .
O53 Er K1 48.15(8) . .
O22 Er K1 143.20(10) . .
O42 Er K1 131.03(11) . .
O62 Er K1 130.18(9) . .
N51 Er K1 95.61(10) . .
N11 Er K1 98.01(10) . .
N31 Er K1 90.07(10) . .
C20 N11 C12 120.0(4) . .
C20 N11 Er 124.2(3) . .
C12 N11 Er 115.6(3) . .
N11 C12 C17 122.9(5) . .
N11 C12 C13 115.8(4) . .
C17 C12 C13 121.3(5) . .
O13 C13 C14 123.0(5) . .
O13 C13 C12 119.7(5) . .
C14 C13 C12 117.3(5) . .
O13 C13 K1 42.6(2) . .
C14 C13 K1 97.1(3) . .
C12 C13 K1 131.0(3) . .
C13 O13 Er 121.2(3) . .
C13 O13 K1 118.2(3) . .
Er O13 K1 96.76(11) . .
C13 C14 C15 119.9(5) . .
C16 C15 C14 123.1(6) . .
C15 C16 C17 119.2(5) . .
C18 C17 C12 115.7(5) . .
C18 C17 C16 125.2(6) . .
C12 C17 C16 119.2(5) . .
C19 C18 C17 122.0(6) . .
C18 C19 C20 118.7(5) . .
N11 C20 C19 120.7(5) . .
N11 C20 C21 109.6(4) . .
C19 C20 C21 129.6(5) . .
O22 C21 N23 118.2(5) . .
O22 C21 C20 117.5(5) . .
N23 C21 C20 124.3(5) . .
C21 O22 Er 126.5(3) . .
C21 N23 C24 127.8(6) . .
C21 N23 C26 116.7(5) . .
C24 N23 C26 115.5(5) . .
N23 C24 C25 113.1(6) . .
N23 C26 C27 114.3(7) . .
C40 N31 C32 120.6(4) . .
C40 N31 Er 123.6(3) . .
C32 N31 Er 115.4(3) . .
N31 C32 C37 121.9(5) . .
N31 C32 C33 116.5(4) . .
C37 C32 C33 121.5(5) . .
O33 C33 C34 125.2(5) . .
O33 C33 C32 118.4(4) . .
C34 C33 C32 116.5(5) . .
O33 C33 K1 55.7(3) . .
C34 C33 K1 94.0(4) . .
C32 C33 K1 123.0(3) . .
C33 O33 Er 121.9(3) . .
C33 O33 K1 100.7(3) . .
Er O33 K1 96.28(12) . .
C33 C34 C35 122.3(6) . .
C36 C35 C34 122.0(6) . .
C35 C36 C37 119.3(6) . .
C38 C37 C32 115.9(6) . .
C38 C37 C36 125.7(6) . .
C32 C37 C36 118.3(6) . .
C39 C38 C37 120.8(6) . .
C38 C39 C40 120.0(6) . .
N31 C40 C39 120.7(6) . .
N31 C40 C41 110.5(5) . .
C39 C40 C41 128.5(6) . .
O42 C41 N43 118.2(6) . .
O42 C41 C40 117.3(5) . .
N43 C41 C40 124.5(6) . .
C41 O42 Er 125.2(4) . .
C41 N43 C46 128.6(9) . .
C41 N43 C44 115.7(7) . .
C46 N43 C44 114.2(8) . .
C45 C44 N43 100.4(11) . .
C47 C46 N43 116.2(10) . .
C60 N51 C52 120.6(4) . .
C60 N51 Er 122.4(3) . .
C52 N51 Er 116.9(3) . .
N51 C52 C57 121.5(5) . .
N51 C52 C53 115.8(4) . .
C57 C52 C53 122.7(5) . .
O53 C53 C54 125.2(5) . .
O53 C53 C52 118.5(5) . .
C54 C53 C52 116.3(5) . .
O53 C53 K1 48.6(2) . .
C54 C53 K1 98.2(3) . .
C52 C53 K1 125.2(3) . .
C53 O53 Er 121.9(3) . .
C53 O53 K1 110.8(3) . .
Er O53 K1 93.26(11) . .
C53 C54 C55 121.1(6) . .
C56 C55 C54 122.9(6) . .
C55 C56 C57 119.0(5) . .
C58 C57 C56 125.4(5) . .
C58 C57 C52 116.6(5) . .
C56 C57 C52 117.9(6) . .
C59 C58 C57 121.5(5) . .
C58 C59 C60 118.9(6) . .
N51 C60 C59 120.8(5) . .
N51 C60 C61 110.4(4) . .
C59 C60 C61 128.4(5) . .
O62 C61 N63 120.3(5) . .
O62 C61 C60 117.1(5) . .
N63 C61 C60 122.7(4) . .
C61 O62 Er 121.5(4) . .
C61 N63 C66 117.2(4) . .
C61 N63 C64 126.2(5) . .
C66 N63 C64 115.7(5) . .
N63 C64 C65 112.0(5) . .
N63 C66 C67 112.2(6) . .
O2 K1 O13 110.36(16) . .
O2 K1 O33 177.19(14) . .
O13 K1 O33 67.53(10) . .
O2 K1 O1 82.61(16) . 2_767
O13 K1 O1 144.74(15) . 2_767
O33 K1 O1 100.18(13) . 2_767
O2 K1 O53 112.99(14) . .
O13 K1 O53 61.40(9) . .
O33 K1 O53 64.48(10) . .
O1 K1 O53 144.93(13) 2_767 .
O2 K1 C33 158.22(15) . .
O13 K1 C33 70.94(12) . .
O33 K1 C33 23.69(11) . .
O1 K1 C33 85.26(14) 2_767 .
O53 K1 C33 87.10(12) . .
O2 K1 C53 112.18(15) . .
O13 K1 C53 81.45(11) . .
O33 K1 C53 65.95(12) . .
O1 K1 C53 125.15(14) 2_767 .
O53 K1 C53 20.55(10) . .
C33 K1 C53 89.59(13) . .
O2 K1 C13 91.84(16) . .
O13 K1 C13 19.22(12) . .
O33 K1 C13 85.88(12) . .
O1 K1 C13 150.96(14) 2_767 .
O53 K1 C13 62.98(11) . .
C33 K1 C13 90.04(13) . .
C53 K1 C13 83.35(12) . .
O2 K1 S1 21.66(12) . .
O13 K1 S1 104.56(8) . .
O33 K1 S1 159.56(9) . .
O1 K1 S1 75.16(10) 2_767 .
O53 K1 S1 129.79(9) . .
C33 K1 S1 136.78(10) . .
C53 K1 S1 133.14(10) . .
C13 K1 S1 89.24(10) . .
O2 K1 Er 139.20(12) . .
O13 K1 Er 37.70(7) . .
O33 K1 Er 38.04(7) . .
O1 K1 Er 138.09(11) 2_767 .
O53 K1 Er 38.59(7) . .
C33 K1 Er 54.40(9) . .
C53 K1 Er 52.91(9) . .
C13 K1 Er 52.03(9) . .
S1 K1 Er 141.27(5) . .
O3 S1 O1 114.6(4) . .
O3 S1 O2 115.5(4) . .
O1 S1 O2 115.0(4) . .
O3 S1 C1 103.9(4) . .
O1 S1 C1 103.4(3) . .
O2 S1 C1 102.0(3) . .
O3 S1 K1 75.5(4) . .
O1 S1 K1 121.8(2) . .
O2 S1 K1 43.9(2) . .
C1 S1 K1 130.9(2) . .
S1 O1 K1 159.0(3) . 2_767
S1 O2 K1 114.5(3) . .
F2 C1 F3 106.1(8) . .
F2 C1 F1 107.2(6) . .
F3 C1 F1 104.7(7) . .
F2 C1 S1 113.3(6) . .
F3 C1 S1 111.5(6) . .
F1 C1 S1 113.3(6) . .
O73 C72 C71 111.3(8) . .
C72 O73 C74 112.6(7) . .
C75 C74 O73 111.6(9) . .
Cl2 C81 Cl3 111.4(10) . .
Cl2 C81 Cl1 109.0(8) . .
Cl3 C81 Cl1 107.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er O13 2.313(3) .
Er O33 2.329(3) .
Er O53 2.347(3) .
Er O22 2.415(3) .
Er O42 2.424(4) .
Er O62 2.431(4) .
Er N51 2.484(4) .
Er N11 2.494(4) .
Er N31 2.500(4) .
Er K1 3.7565(14) .
N11 C20 1.335(6) .
N11 C12 1.346(6) .
C12 C17 1.410(7) .
C12 C13 1.438(7) .
C13 O13 1.314(6) .
C13 C14 1.399(7) .
C13 K1 3.517(5) .
O13 K1 2.700(4) .
C14 C15 1.404(8) .
C15 C16 1.358(8) .
C16 C17 1.410(8) .
C17 C18 1.397(8) .
C18 C19 1.360(9) .
C19 C20 1.416(8) .
C20 C21 1.510(8) .
C21 O22 1.238(6) .
C21 N23 1.340(7) .
N23 C24 1.464(7) .
N23 C26 1.482(9) .
C24 C25 1.496(9) .
C26 C27 1.481(10) .
N31 C40 1.325(7) .
N31 C32 1.357(6) .
C32 C37 1.417(7) .
C32 C33 1.440(8) .
C33 O33 1.316(6) .
C33 C34 1.369(7) .
C33 K1 3.218(6) .
O33 K1 2.704(4) .
C34 C35 1.387(9) .
C35 C36 1.361(10) .
C36 C37 1.416(9) .
C37 C38 1.413(10) .
C38 C39 1.360(10) .
C39 C40 1.397(8) .
C40 C41 1.494(8) .
C41 O42 1.248(7) .
C41 N43 1.329(8) .
N43 C46 1.478(12) .
N43 C44 1.576(16) .
C44 C45 1.322(14) .
C46 C47 1.294(14) .
N51 C60 1.327(7) .
N51 C52 1.353(7) .
C52 C57 1.423(7) .
C52 C53 1.437(7) .
C53 O53 1.311(6) .
C53 C54 1.383(8) .
C53 K1 3.490(5) .
O53 K1 2.803(4) .
C54 C55 1.408(8) .
C55 C56 1.364(9) .
C56 C57 1.420(9) .
C57 C58 1.398(9) .
C58 C59 1.354(9) .
C59 C60 1.422(7) .
C60 C61 1.508(8) .
C61 O62 1.242(6) .
C61 N63 1.343(7) .
N63 C66 1.463(8) .
N63 C64 1.471(6) .
C64 C65 1.525(8) .
C66 C67 1.515(9) .
K1 O2 2.690(6) .
K1 O1 2.744(4) 2_767
K1 S1 3.533(2) .
S1 O3 1.377(6) .
S1 O1 1.420(4) .
S1 O2 1.433(5) .
S1 C1 1.793(8) .
O1 K1 2.744(4) 2_767
C1 F2 1.318(8) .
C1 F3 1.315(10) .
C1 F1 1.318(8) .
C71 C72 1.453(12) .
C72 O73 1.412(10) .
O73 C74 1.420(10) .
C74 C75 1.400(13) .
Cl1 C81 1.738(16) .
Cl2 C81 1.690(15) .
Cl3 C81 1.737(13) .
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
O13 Er N11 C20 177.6(4) . .
O33 Er N11 C20 -151.4(4) . .
O53 Er N11 C20 -104.3(4) . .
O22 Er N11 C20 -0.7(4) . .
O42 Er N11 C20 81.1(4) . .
O62 Er N11 C20 26.5(5) . .
N51 Er N11 C20 -48.0(4) . .
N31 Er N11 C20 117.4(4) . .
K1 Er N11 C20 -147.8(4) . .
O13 Er N11 C12 2.6(3) . .
O33 Er N11 C12 33.7(4) . .
O53 Er N11 C12 80.7(3) . .
O22 Er N11 C12 -175.6(4) . .
O42 Er N11 C12 -93.9(4) . .
O62 Er N11 C12 -148.4(3) . .
N51 Er N11 C12 137.1(3) . .
N31 Er N11 C12 -57.5(4) . .
K1 Er N11 C12 37.2(3) . .
C20 N11 C12 C17 -0.2(8) . .
Er N11 C12 C17 175.0(4) . .
C20 N11 C12 C13 -179.2(5) . .
Er N11 C12 C13 -4.0(6) . .
N11 C12 C13 O13 3.5(7) . .
C17 C12 C13 O13 -175.6(5) . .
N11 C12 C13 C14 -176.9(5) . .
C17 C12 C13 C14 4.1(8) . .
N11 C12 C13 K1 -47.7(7) . .
C17 C12 C13 K1 133.2(5) . .
C14 C13 O13 Er 179.4(4) . .
C12 C13 O13 Er -1.0(6) . .
K1 C13 O13 Er 118.7(4) . .
C14 C13 O13 K1 60.7(6) . .
C12 C13 O13 K1 -119.7(4) . .
O33 Er O13 C13 -162.7(4) . .
O53 Er O13 C13 -82.8(4) . .
O22 Er O13 C13 1.2(4) . .
O42 Er O13 C13 66.8(4) . .
O62 Er O13 C13 134.2(4) . .
N51 Er O13 C13 -102.6(4) . .
N11 Er O13 C13 -0.8(3) . .
N31 Er O13 C13 128.9(4) . .
K1 Er O13 C13 -128.9(4) . .
O33 Er O13 K1 -33.87(12) . .
O53 Er O13 K1 46.08(11) . .
O22 Er O13 K1 130.06(14) . .
O42 Er O13 K1 -164.31(13) . .
O62 Er O13 K1 -96.9(2) . .
N51 Er O13 K1 26.3(2) . .
N11 Er O13 K1 128.05(15) . .
N31 Er O13 K1 -102.24(13) . .
O13 C13 C14 C15 174.7(5) . .
C12 C13 C14 C15 -5.0(8) . .
K1 C13 C14 C15 -148.9(5) . .
C13 C14 C15 C16 3.2(10) . .
C14 C15 C16 C17 -0.2(11) . .
N11 C12 C17 C18 0.9(9) . .
C13 C12 C17 C18 179.9(6) . .
N11 C12 C17 C16 179.8(6) . .
C13 C12 C17 C16 -1.2(9) . .
C15 C16 C17 C18 178.0(7) . .
C15 C16 C17 C12 -0.8(10) . .
C12 C17 C18 C19 -1.7(11) . .
C16 C17 C18 C19 179.5(7) . .
C17 C18 C19 C20 1.7(11) . .
C12 N11 C20 C19 0.1(8) . .
Er N11 C20 C19 -174.6(4) . .
C12 N11 C20 C21 176.1(4) . .
Er N11 C20 C21 1.3(6) . .
C18 C19 C20 N11 -0.9(10) . .
C18 C19 C20 C21 -175.9(6) . .
N11 C20 C21 O22 -1.5(7) . .
C19 C20 C21 O22 174.0(6) . .
N11 C20 C21 N23 -179.6(5) . .
C19 C20 C21 N23 -4.2(10) . .
N23 C21 O22 Er 179.3(4) . .
C20 C21 O22 Er 1.1(7) . .
O13 Er O22 C21 -2.4(5) . .
O33 Er O22 C21 148.0(4) . .
O53 Er O22 C21 71.6(5) . .
O42 Er O22 C21 -74.4(5) . .
O62 Er O22 C21 -159.4(5) . .
N51 Er O22 C21 133.9(5) . .
N11 Er O22 C21 -0.3(4) . .
N31 Er O22 C21 -108.3(5) . .
K1 Er O22 C21 63.4(5) . .
O22 C21 N23 C24 169.5(6) . .
C20 C21 N23 C24 -12.4(10) . .
O22 C21 N23 C26 -8.0(8) . .
C20 C21 N23 C26 170.1(5) . .
C21 N23 C24 C25 98.9(8) . .
C26 N23 C24 C25 -83.5(7) . .
C21 N23 C26 C27 90.8(7) . .
C24 N23 C26 C27 -87.1(7) . .
O13 Er N31 C40 -94.9(4) . .
O33 Er N31 C40 -179.7(4) . .
O53 Er N31 C40 -143.9(4) . .
O22 Er N31 C40 35.9(5) . .
O42 Er N31 C40 -1.2(4) . .
O62 Er N31 C40 88.0(4) . .
N51 Er N31 C40 124.1(4) . .
N11 Er N31 C40 -39.8(5) . .
K1 Er N31 C40 -139.1(4) . .
O13 Er N31 C32 78.0(3) . .
O33 Er N31 C32 -6.9(3) . .
O53 Er N31 C32 28.9(4) . .
O22 Er N31 C32 -151.2(3) . .
O42 Er N31 C32 171.6(4) . .
O62 Er N31 C32 -99.1(3) . .
N51 Er N31 C32 -63.1(4) . .
N11 Er N31 C32 133.0(3) . .
K1 Er N31 C32 33.7(3) . .
C40 N31 C32 C37 2.5(8) . .
Er N31 C32 C37 -170.6(4) . .
C40 N31 C32 C33 178.9(5) . .
Er N31 C32 C33 5.8(6) . .
N31 C32 C33 O33 0.8(7) . .
C37 C32 C33 O33 177.2(5) . .
N31 C32 C33 C34 -179.4(5) . .
C37 C32 C33 C34 -3.0(8) . .
N31 C32 C33 K1 -64.7(5) . .
C37 C32 C33 K1 111.7(5) . .
C34 C33 O33 Er 172.2(4) . .
C32 C33 O33 Er -8.0(6) . .
K1 C33 O33 Er 104.4(3) . .
C34 C33 O33 K1 67.9(6) . .
C32 C33 O33 K1 -112.4(4) . .
O13 Er O33 C33 -72.9(4) . .
O53 Er O33 C33 -148.6(4) . .
O22 Er O33 C33 129.7(4) . .
O42 Er O33 C33 6.1(4) . .
O62 Er O33 C33 79.7(4) . .
N51 Er O33 C33 143.2(4) . .
N11 Er O33 C33 -101.8(4) . .
N31 Er O33 C33 7.8(3) . .
K1 Er O33 C33 -106.7(4) . .
O13 Er O33 K1 33.78(11) . .
O53 Er O33 K1 -41.91(11) . .
O22 Er O33 K1 -123.5(2) . .
O42 Er O33 K1 112.79(16) . .
O62 Er O33 K1 -173.54(12) . .
N51 Er O33 K1 -110.12(14) . .
N11 Er O33 K1 4.9(2) . .
N31 Er O33 K1 114.53(14) . .
O33 C33 C34 C35 -177.3(6) . .
C32 C33 C34 C35 2.9(9) . .
K1 C33 C34 C35 -127.2(6) . .
C33 C34 C35 C36 -1.1(11) . .
C34 C35 C36 C37 -0.9(11) . .
N31 C32 C37 C38 -0.6(8) . .
C33 C32 C37 C38 -176.8(5) . .
N31 C32 C37 C36 177.4(5) . .
C33 C32 C37 C36 1.2(8) . .
C35 C36 C37 C38 178.6(7) . .
C35 C36 C37 C32 0.8(9) . .
C32 C37 C38 C39 -1.6(9) . .
C36 C37 C38 C39 -179.5(6) . .
C37 C38 C39 C40 2.0(10) . .
C32 N31 C40 C39 -2.1(8) . .
Er N31 C40 C39 170.3(4) . .
C32 N31 C40 C41 -176.5(4) . .
Er N31 C40 C41 -4.0(6) . .
C38 C39 C40 N31 -0.1(10) . .
C38 C39 C40 C41 173.1(6) . .
N31 C40 C41 O42 10.9(8) . .
C39 C40 C41 O42 -162.9(6) . .
N31 C40 C41 N43 -169.9(6) . .
C39 C40 C41 N43 16.3(11) . .
N43 C41 O42 Er 167.0(5) . .
C40 C41 O42 Er -13.8(8) . .
O13 Er O42 C41 86.0(5) . .
O33 Er O42 C41 10.2(6) . .
O53 Er O42 C41 143.7(4) . .
O22 Er O42 C41 -141.1(5) . .
O62 Er O42 C41 -65.4(5) . .
N51 Er O42 C41 -103.7(5) . .
N11 Er O42 C41 152.8(5) . .
N31 Er O42 C41 8.3(5) . .
K1 Er O42 C41 71.1(5) . .
O42 C41 N43 C46 -174.3(9) . .
C40 C41 N43 C46 6.5(13) . .
O42 C41 N43 C44 20.4(10) . .
C40 C41 N43 C44 -158.8(7) . .
C41 N43 C44 C45 -95.2(10) . .
C46 N43 C44 C45 97.3(10) . .
C41 N43 C46 C47 91.7(14) . .
C44 N43 C46 C47 -102.8(16) . .
O13 Er N51 C60 -160.1(3) . .
O33 Er N51 C60 -99.1(4) . .
O53 Er N51 C60 179.1(4) . .
O22 Er N51 C60 73.0(4) . .
O42 Er N51 C60 34.5(4) . .
O62 Er N51 C60 -8.9(3) . .
N11 Er N51 C60 117.0(4) . .
N31 Er N51 C60 -47.7(4) . .
K1 Er N51 C60 -141.6(3) . .
O13 Er N51 C52 16.4(4) . .
O33 Er N51 C52 77.3(3) . .
O53 Er N51 C52 -4.5(3) . .
O22 Er N51 C52 -110.6(3) . .
O42 Er N51 C52 -149.0(3) . .
O62 Er N51 C52 167.5(4) . .
N11 Er N51 C52 -66.5(3) . .
N31 Er N51 C52 128.8(3) . .
K1 Er N51 C52 34.9(3) . .
C60 N51 C52 C57 0.7(7) . .
Er N51 C52 C57 -175.8(4) . .
C60 N51 C52 C53 -179.7(4) . .
Er N51 C52 C53 3.7(5) . .
N51 C52 C53 O53 0.7(6) . .
C57 C52 C53 O53 -179.8(4) . .
N51 C52 C53 C54 -179.6(4) . .
C57 C52 C53 C54 -0.1(7) . .
N51 C52 C53 K1 -56.8(5) . .
C57 C52 C53 K1 122.7(4) . .
C54 C53 O53 Er 175.1(4) . .
C52 C53 O53 Er -5.3(6) . .
K1 C53 O53 Er 108.0(3) . .
C54 C53 O53 K1 67.1(5) . .
C52 C53 O53 K1 -113.3(4) . .
O13 Er O53 C53 -160.7(4) . .
O33 Er O53 C53 -77.1(3) . .
O22 Er O53 C53 69.6(3) . .
O42 Er O53 C53 138.0(3) . .
O62 Er O53 C53 -4.1(4) . .
N51 Er O53 C53 5.1(3) . .
N11 Er O53 C53 129.3(3) . .
N31 Er O53 C53 -110.5(3) . .
K1 Er O53 C53 -117.0(4) . .
O13 Er O53 K1 -43.65(10) . .
O33 Er O53 K1 39.91(10) . .
O22 Er O53 K1 -173.40(11) . .
O42 Er O53 K1 -105.0(2) . .
O62 Er O53 K1 112.96(13) . .
N51 Er O53 K1 122.14(13) . .
N11 Er O53 K1 -113.71(12) . .
N31 Er O53 K1 6.5(2) . .
O53 C53 C54 C55 179.5(5) . .
C52 C53 C54 C55 -0.1(7) . .
K1 C53 C54 C55 -136.2(5) . .
C53 C54 C55 C56 0.4(9) . .
C54 C55 C56 C57 -0.4(9) . .
C55 C56 C57 C58 177.9(6) . .
C55 C56 C57 C52 0.2(8) . .
N51 C52 C57 C58 1.7(7) . .
C53 C52 C57 C58 -177.8(5) . .
N51 C52 C57 C56 179.6(5) . .
C53 C52 C57 C56 0.1(8) . .
C56 C57 C58 C59 -179.8(5) . .
C52 C57 C58 C59 -2.1(8) . .
C57 C58 C59 C60 0.2(8) . .
C52 N51 C60 C59 -2.7(7) . .
Er N51 C60 C59 173.6(3) . .
C52 N51 C60 C61 -176.7(4) . .
Er N51 C60 C61 -0.4(5) . .
C58 C59 C60 N51 2.3(8) . .
C58 C59 C60 C61 175.1(5) . .
N51 C60 C61 O62 18.6(6) . .
C59 C60 C61 O62 -154.8(5) . .
N51 C60 C61 N63 -162.9(5) . .
C59 C60 C61 N63 23.7(8) . .
N63 C61 O62 Er 152.2(4) . .
C60 C61 O62 Er -29.2(6) . .
O13 Er O62 C61 161.8(3) . .
O33 Er O62 C61 99.8(4) . .
O53 Er O62 C61 29.9(4) . .
O22 Er O62 C61 -54.0(4) . .
O42 Er O62 C61 -129.1(4) . .
N51 Er O62 C61 20.5(4) . .
N11 Er O62 C61 -78.9(4) . .
N31 Er O62 C61 167.3(4) . .
K1 Er O62 C61 93.8(4) . .
O62 C61 N63 C66 3.3(7) . .
C60 C61 N63 C66 -175.2(5) . .
O62 C61 N63 C64 -165.6(5) . .
C60 C61 N63 C64 15.9(8) . .
C61 N63 C64 C65 -112.8(7) . .
C66 N63 C64 C65 78.0(7) . .
C61 N63 C66 C67 -81.3(7) . .
C64 N63 C66 C67 88.8(6) . .
C13 O13 K1 O2 -16.2(3) . .
Er O13 K1 O2 -147.18(14) . .
C13 O13 K1 O33 161.8(3) . .
Er O13 K1 O33 30.83(10) . .
C13 O13 K1 O1 -122.9(3) . 2_767
Er O13 K1 O1 106.1(2) . 2_767
C13 O13 K1 O53 89.6(3) . .
Er O13 K1 O53 -41.38(11) . .
C13 O13 K1 C33 -173.1(3) . .
Er O13 K1 C33 55.94(13) . .
C13 O13 K1 C53 94.3(3) . .
Er O13 K1 C53 -36.60(12) . .
Er O13 K1 C13 -130.9(3) . .
C13 O13 K1 S1 -38.2(3) . .
Er O13 K1 S1 -169.08(8) . .
C13 O13 K1 Er 130.9(3) . .
C33 O33 K1 O2 135(3) . .
Er O33 K1 O2 11(3) . .
C33 O33 K1 O13 93.6(3) . .
Er O33 K1 O13 -30.57(10) . .
C33 O33 K1 O1 -51.8(3) . 2_767
Er O33 K1 O1 -176.01(14) . 2_767
C33 O33 K1 O53 161.5(3) . .
Er O33 K1 O53 37.30(10) . .
Er O33 K1 C33 -124.2(3) . .
C33 O33 K1 C53 -175.9(3) . .
Er O33 K1 C53 59.91(12) . .
C33 O33 K1 C13 99.6(3) . .
Er O33 K1 C13 -24.64(11) . .
C33 O33 K1 S1 22.9(4) . .
Er O33 K1 S1 -101.3(2) . .
C33 O33 K1 Er 124.2(3) . .
C53 O53 K1 O2 -92.1(4) . .
Er O53 K1 O2 141.88(16) . .
C53 O53 K1 O13 166.4(4) . .
Er O53 K1 O13 40.40(11) . .
C53 O53 K1 O33 89.3(3) . .
Er O53 K1 O33 -36.77(10) . .
C53 O53 K1 O1 19.1(4) . 2_767
Er O53 K1 O1 -106.9(2) . 2_767
C53 O53 K1 C33 96.6(3) . .
Er O53 K1 C33 -29.44(13) . .
Er O53 K1 C53 -126.0(4) . .
C53 O53 K1 C13 -171.9(4) . .
Er O53 K1 C13 62.09(12) . .
C53 O53 K1 S1 -108.2(3) . .
Er O53 K1 S1 125.72(10) . .
C53 O53 K1 Er 126.0(4) . .
O33 C33 K1 O2 -174.7(4) . .
C34 C33 K1 O2 54.7(6) . .
C32 C33 K1 O2 -70.6(6) . .
O33 C33 K1 O13 -77.3(3) . .
C34 C33 K1 O13 152.0(4) . .
C32 C33 K1 O13 26.7(4) . .
C34 C33 K1 O33 -130.6(5) . .
C32 C33 K1 O33 104.0(5) . .
O33 C33 K1 O1 129.1(3) . 2_767
C34 C33 K1 O1 -1.5(4) . 2_767
C32 C33 K1 O1 -126.9(4) . 2_767
O33 C33 K1 O53 -16.7(3) . .
C34 C33 K1 O53 -147.3(4) . .
C32 C33 K1 O53 87.4(4) . .
O33 C33 K1 C53 3.8(3) . .
C34 C33 K1 C53 -126.9(4) . .
C32 C33 K1 C53 107.8(4) . .
O33 C33 K1 C13 -79.6(3) . .
C34 C33 K1 C13 149.8(4) . .
C32 C33 K1 C13 24.4(4) . .
O33 C33 K1 S1 -168.5(2) . .
C34 C33 K1 S1 60.8(4) . .
C32 C33 K1 S1 -64.5(4) . .
O33 C33 K1 Er -38.8(2) . .
C34 C33 K1 Er -169.4(4) . .
C32 C33 K1 Er 65.2(4) . .
O53 C53 K1 O2 96.6(4) . .
C54 C53 K1 O2 -33.9(4) . .
C52 C53 K1 O2 -164.4(4) . .
O53 C53 K1 O13 -12.0(3) . .
C54 C53 K1 O13 -142.5(3) . .
C52 C53 K1 O13 87.1(4) . .
O53 C53 K1 O33 -81.2(3) . .
C54 C53 K1 O33 148.4(4) . .
C52 C53 K1 O33 17.9(4) . .
O53 C53 K1 O1 -166.7(3) . 2_767
C54 C53 K1 O1 62.8(4) . 2_767
C52 C53 K1 O1 -67.6(4) . 2_767
C54 C53 K1 O53 -130.5(5) . .
C52 C53 K1 O53 99.1(5) . .
O53 C53 K1 C33 -82.8(3) . .
C54 C53 K1 C33 146.7(3) . .
C52 C53 K1 C33 16.3(4) . .
O53 C53 K1 C13 7.3(3) . .
C54 C53 K1 C13 -123.2(3) . .
C52 C53 K1 C13 106.4(4) . .
O53 C53 K1 S1 90.0(3) . .
C54 C53 K1 S1 -40.5(4) . .
C52 C53 K1 S1 -171.0(3) . .
O53 C53 K1 Er -39.2(3) . .
C54 C53 K1 Er -169.7(4) . .
C52 C53 K1 Er 59.9(4) . .
O13 C13 K1 O2 164.8(3) . .
C14 C13 K1 O2 32.3(3) . .
C12 C13 K1 O2 -103.8(5) . .
C14 C13 K1 O13 -132.5(5) . .
C12 C13 K1 O13 91.5(6) . .
O13 C13 K1 O33 -16.9(3) . .
C14 C13 K1 O33 -149.4(3) . .
C12 C13 K1 O33 74.6(5) . .
O13 C13 K1 O1 86.8(4) . 2_767
C14 C13 K1 O1 -45.8(5) . 2_767
C12 C13 K1 O1 178.2(4) . 2_767
O13 C13 K1 O53 -80.2(3) . .
C14 C13 K1 O53 147.3(4) . .
C12 C13 K1 O53 11.2(4) . .
O13 C13 K1 C33 6.5(3) . .
C14 C13 K1 C33 -126.0(3) . .
C12 C13 K1 C33 97.9(5) . .
O13 C13 K1 C53 -83.1(3) . .
C14 C13 K1 C53 144.4(3) . .
C12 C13 K1 C53 8.4(5) . .
O13 C13 K1 S1 143.3(3) . .
C14 C13 K1 S1 10.8(3) . .
C12 C13 K1 S1 -125.3(5) . .
O13 C13 K1 Er -35.9(3) . .
C14 C13 K1 Er -168.4(4) . .
C12 C13 K1 Er 55.6(5) . .
O13 Er K1 O2 51.1(2) . .
O33 Er K1 O2 -179.2(2) . .
O53 Er K1 O2 -60.4(2) . .
O22 Er K1 O2 -49.4(3) . .
O42 Er K1 O2 72.0(2) . .
O62 Er K1 O2 -170.7(2) . .
N51 Er K1 O2 -111.7(2) . .
N11 Er K1 O2 3.8(2) . .
N31 Er K1 O2 123.9(2) . .
O33 Er K1 O13 129.77(16) . .
O53 Er K1 O13 -111.49(16) . .
O22 Er K1 O13 -100.48(19) . .
O42 Er K1 O13 20.99(18) . .
O62 Er K1 O13 138.20(16) . .
N51 Er K1 O13 -162.80(15) . .
N11 Er K1 O13 -47.31(15) . .
N31 Er K1 O13 72.85(15) . .
O13 Er K1 O33 -129.77(16) . .
O53 Er K1 O33 118.74(16) . .
O22 Er K1 O33 129.75(18) . .
O42 Er K1 O33 -108.78(17) . .
O62 Er K1 O33 8.43(15) . .
N51 Er K1 O33 67.44(15) . .
N11 Er K1 O33 -177.08(14) . .
N31 Er K1 O33 -56.91(14) . .
O13 Er K1 O1 -123.9(2) . 2_767
O33 Er K1 O1 5.9(2) . 2_767
O53 Er K1 O1 124.6(2) . 2_767
O22 Er K1 O1 135.6(2) . 2_767
O42 Er K1 O1 -102.9(2) . 2_767
O62 Er K1 O1 14.3(2) . 2_767
N51 Er K1 O1 73.3(2) . 2_767
N11 Er K1 O1 -171.2(2) . 2_767
N31 Er K1 O1 -51.0(2) . 2_767
O13 Er K1 O53 111.49(16) . .
O33 Er K1 O53 -118.74(16) . .
O22 Er K1 O53 11.01(18) . .
O42 Er K1 O53 132.48(17) . .
O62 Er K1 O53 -110.31(15) . .
N51 Er K1 O53 -51.30(14) . .
N11 Er K1 O53 64.18(14) . .
N31 Er K1 O53 -175.65(14) . .
O13 Er K1 C33 -105.64(16) . .
O33 Er K1 C33 24.13(16) . .
O53 Er K1 C33 142.87(16) . .
O22 Er K1 C33 153.88(19) . .
O42 Er K1 C33 -84.66(17) . .
O62 Er K1 C33 32.55(16) . .
N51 Er K1 C33 91.56(15) . .
N11 Er K1 C33 -152.95(14) . .
N31 Er K1 C33 -32.79(14) . .
O13 Er K1 C53 132.34(16) . .
O33 Er K1 C53 -97.89(15) . .
O53 Er K1 C53 20.85(15) . .
O22 Er K1 C53 31.86(18) . .
O42 Er K1 C53 153.32(16) . .
O62 Er K1 C53 -89.46(15) . .
N51 Er K1 C53 -30.46(14) . .
N11 Er K1 C53 85.03(14) . .
N31 Er K1 C53 -154.81(14) . .
O13 Er K1 C13 18.39(16) . .
O33 Er K1 C13 148.16(15) . .
O53 Er K1 C13 -93.10(15) . .
O22 Er K1 C13 -82.09(18) . .
O42 Er K1 C13 39.38(16) . .
O62 Er K1 C13 156.59(15) . .
N51 Er K1 C13 -144.40(14) . .
N11 Er K1 C13 -28.91(13) . .
N31 Er K1 C13 91.25(14) . .
O13 Er K1 S1 17.04(13) . .
O33 Er K1 S1 146.81(14) . .
O53 Er K1 S1 -94.45(14) . .
O22 Er K1 S1 -83.44(17) . .
O42 Er K1 S1 38.02(16) . .
O62 Er K1 S1 155.24(13) . .
N51 Er K1 S1 -145.76(12) . .
N11 Er K1 S1 -30.27(12) . .
N31 Er K1 S1 89.89(12) . .
O2 K1 S1 O3 -155.6(4) . .
O13 K1 S1 O3 -46.9(3) . .
O33 K1 S1 O3 17.4(4) . .
O1 K1 S1 O3 96.6(3) 2_767 .
O53 K1 S1 O3 -111.6(3) . .
C33 K1 S1 O3 30.6(3) . .
C53 K1 S1 O3 -138.8(3) . .
C13 K1 S1 O3 -58.7(3) . .
Er K1 S1 O3 -57.6(3) . .
O2 K1 S1 O1 94.2(5) . .
O13 K1 S1 O1 -157.2(3) . .
O33 K1 S1 O1 -92.9(4) . .
O1 K1 S1 O1 -13.7(4) 2_767 .
O53 K1 S1 O1 138.1(3) . .
C33 K1 S1 O1 -79.6(3) . .
C53 K1 S1 O1 111.0(3) . .
C13 K1 S1 O1 -168.9(3) . .
Er K1 S1 O1 -167.8(3) . .
O13 K1 S1 O2 108.6(4) . .
O33 K1 S1 O2 172.9(4) . .
O1 K1 S1 O2 -107.9(4) 2_767 .
O53 K1 S1 O2 43.9(4) . .
C33 K1 S1 O2 -173.8(4) . .
C53 K1 S1 O2 16.7(4) . .
C13 K1 S1 O2 96.9(4) . .
Er K1 S1 O2 98.0(4) . .
O2 K1 S1 C1 -59.6(5) . .
O13 K1 S1 C1 49.0(4) . .
O33 K1 S1 C1 113.3(5) . .
O1 K1 S1 C1 -167.5(4) 2_767 .
O53 K1 S1 C1 -15.7(4) . .
C33 K1 S1 C1 126.5(4) . .
C53 K1 S1 C1 -42.9(4) . .
C13 K1 S1 C1 37.3(4) . .
Er K1 S1 C1 38.3(4) . .
O3 S1 O1 K1 -48.2(10) . 2_767
O2 S1 O1 K1 89.2(9) . 2_767
C1 S1 O1 K1 -160.5(9) . 2_767
K1 S1 O1 K1 39.5(10) . 2_767
O3 S1 O2 K1 26.3(5) . .
O1 S1 O2 K1 -110.7(4) . .
C1 S1 O2 K1 138.2(4) . .
O13 K1 O2 S1 -78.0(3) . .
O33 K1 O2 S1 -119(3) . .
O1 K1 O2 S1 68.1(3) 2_767 .
O53 K1 O2 S1 -144.6(3) . .
C33 K1 O2 S1 11.4(7) . .
C53 K1 O2 S1 -166.9(3) . .
C13 K1 O2 S1 -83.3(3) . .
Er K1 O2 S1 -108.5(3) . .
O3 S1 C1 F2 -66.2(8) . .
O1 S1 C1 F2 53.8(8) . .
O2 S1 C1 F2 173.4(7) . .
K1 S1 C1 F2 -148.9(5) . .
O3 S1 C1 F3 174.2(6) . .
O1 S1 C1 F3 -65.9(6) . .
O2 S1 C1 F3 53.8(6) . .
K1 S1 C1 F3 91.5(6) . .
O3 S1 C1 F1 56.3(7) . .
O1 S1 C1 F1 176.3(6) . .
O2 S1 C1 F1 -64.1(7) . .
K1 S1 C1 F1 -26.4(9) . .
C71 C72 O73 C74 -175.7(8) . .
C72 O73 C74 C75 170.1(9) . .
