#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316334.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_4316334
loop_
_publ_author_name
'Louise S. Natrajan'
'Ntai M. Khoabane'
'Benjamin L. Dadds'
'Christopher A. Muryn'
'Robin G. Pritchard'
'Sarah L. Heath'
'Alan M. Kenwright'
'Ilya Kuprov'
'Stephen Faulkner'
_publ_section_title
;
 Probing the Structure, Conformation, and Stereochemical Exchange in a
 Family of Lanthanide Complexes Derived from Tetrapyridyl-Appended Cyclen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7700
_journal_page_last               7709
_journal_paper_doi               10.1021/ic100447m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C76 H89 Er2 F18 N19 O18 S6'
_chemical_formula_weight         2425.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.737(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6225(4)
_cell_length_b                   40.0704(14)
_cell_length_c                   21.1102(6)
_cell_measurement_reflns_used    43256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8601
_cell_measurement_theta_min      2.6029
_cell_volume                     8981.4(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enhance (Mo) X-ray Source'
_diffrn_measurement_method       'multiwire proportional'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72526
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.729
_refine_diff_density_min         -6.105
_refine_diff_density_rms         0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         72532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+209.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                50949
_reflns_number_total             72532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100447m_si_002.cif
_cod_data_source_block           testcm1
_cod_database_code               4316334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4495(7) 0.33255(17) 0.2852(3) 0.0239(16) Uani 1 1 d . . .
H1A H 0.4197 0.3514 0.3094 0.029 Uiso 1 1 calc R . .
H1B H 0.4600 0.3400 0.2420 0.029 Uiso 1 1 calc R . .
C1S C 0.3692(6) 0.18137(18) 0.4028(3) 0.0176(15) Uani 1 1 d . . .
C1S1 C 0.1039(7) 0.66836(16) 0.4063(3) 0.0219(15) Uani 1 1 d . . .
C1S2 C 0.2550(7) 0.85430(17) 0.3277(3) 0.0228(16) Uani 1 1 d . . .
C1S3 C 0.3513(7) 0.44894(17) 0.4630(3) 0.0251(16) Uani 1 1 d . . .
C2 C 0.5741(6) 0.32208(15) 0.3121(3) 0.0139(13) Uiso 1 1 d . . .
H2A H 0.6320 0.3408 0.3113 0.017 Uiso 1 1 calc R . .
H2B H 0.6079 0.3044 0.2863 0.017 Uiso 1 1 calc R . .
C1S4 C 0.5187(6) 0.13278(17) 0.1641(3) 0.0199(15) Uani 1 1 d . . .
C1S5 C -0.1770(7) 0.15188(16) 0.4420(3) 0.0234(16) Uani 1 1 d . . .
C1S6 C 0.5000(8) 0.0671(2) 0.5639(4) 0.040(2) Uani 1 1 d . . .
C2S C 0.3673(7) 0.14525(16) 0.4084(3) 0.0255(16) Uani 1 1 d . . .
H2S1 H 0.2824 0.1378 0.4137 0.038 Uiso 1 1 calc R . .
H2S2 H 0.4185 0.1386 0.4445 0.038 Uiso 1 1 calc R . .
H2S3 H 0.3998 0.1355 0.3708 0.038 Uiso 1 1 calc R . .
C3 C 0.5541(6) 0.33913(17) 0.4206(3) 0.0238(16) Uani 1 1 d . . .
H3A H 0.4951 0.3547 0.4008 0.029 Uiso 1 1 calc R . .
H3B H 0.6357 0.3500 0.4234 0.029 Uiso 1 1 calc R . .
C3S C 0.2243(7) 0.45121(18) 0.2348(3) 0.0259(17) Uani 1 1 d . . .
C4 C 0.5133(6) 0.33182(17) 0.4848(3) 0.0198(15) Uiso 1 1 d . . .
H4A H 0.5087 0.3524 0.5088 0.024 Uiso 1 1 calc R . .
H4B H 0.5745 0.3174 0.5061 0.024 Uiso 1 1 calc R . .
C4S C 0.2951(10) 0.4208(2) 0.2245(4) 0.059(3) Uani 1 1 d . . .
H4S1 H 0.2472 0.4062 0.1968 0.088 Uiso 1 1 calc R . .
H4S2 H 0.3116 0.4098 0.2643 0.088 Uiso 1 1 calc R . .
H4S3 H 0.3735 0.4262 0.2054 0.088 Uiso 1 1 calc R . .
C5 C 0.2847(7) 0.34045(17) 0.4738(3) 0.0268(17) Uani 1 1 d . . .
H5A H 0.3157 0.3570 0.4447 0.032 Uiso 1 1 calc R . .
H5B H 0.2727 0.3515 0.5141 0.032 Uiso 1 1 calc R . .
C5S C 0.2803(7) 0.15841(19) 0.5772(3) 0.0263(16) Uani 1 1 d . . .
C6 C 0.1612(6) 0.32828(18) 0.4493(3) 0.0231(16) Uiso 1 1 d . . .
H6A H 0.1038 0.3470 0.4445 0.028 Uiso 1 1 calc R . .
H6B H 0.1264 0.3129 0.4797 0.028 Uiso 1 1 calc R . .
C6S C 0.1631(7) 0.13873(17) 0.5688(4) 0.0302(18) Uani 1 1 d . . .
H6S1 H 0.1037 0.1456 0.5996 0.045 Uiso 1 1 calc R . .
H6S2 H 0.1817 0.1155 0.5744 0.045 Uiso 1 1 calc R . .
H6S3 H 0.1278 0.1423 0.5270 0.045 Uiso 1 1 calc R . .
C7 C 0.1806(6) 0.33649(17) 0.3377(4) 0.0260(17) Uani 1 1 d . . .
H7A H 0.2382 0.3537 0.3529 0.031 Uiso 1 1 calc R . .
H7B H 0.0984 0.3466 0.3308 0.031 Uiso 1 1 calc R . .
C8 C 0.2249(6) 0.32310(17) 0.2772(3) 0.0233(16) Uani 1 1 d . . .
H8A H 0.2302 0.3411 0.2467 0.028 Uiso 1 1 calc R . .
H8B H 0.1643 0.3070 0.2606 0.028 Uiso 1 1 calc R . .
C10 C 0.3744(7) 0.28367(15) 0.2315(3) 0.0191(15) Uani 1 1 d . . .
H10A H 0.3938 0.2969 0.1946 0.023 Uiso 1 1 calc R . .
H10B H 0.2969 0.2717 0.2218 0.023 Uiso 1 1 calc R . .
C11 C 0.4778(6) 0.25889(15) 0.2429(3) 0.0162(14) Uani 1 1 d . . .
C12 C 0.5479(6) 0.24755(17) 0.1941(3) 0.0193(15) Uani 1 1 d . . .
H12A H 0.5327 0.2555 0.1533 0.023 Uiso 1 1 calc R . .
C13 C 0.6415(7) 0.22419(18) 0.2057(4) 0.0274(17) Uani 1 1 d . . .
H13A H 0.6897 0.2163 0.1728 0.033 Uiso 1 1 calc R . .
C14 C 0.6621(6) 0.21282(17) 0.2662(3) 0.0206(15) Uani 1 1 d . . .
H14A H 0.7256 0.1974 0.2753 0.025 Uiso 1 1 calc R . .
C15 C 0.5876(5) 0.22451(15) 0.3132(3) 0.0145(13) Uiso 1 1 d . . .
H15A H 0.6004 0.2163 0.3541 0.017 Uiso 1 1 calc R . .
C20 C 0.6799(6) 0.29103(14) 0.3980(3) 0.0152(14) Uani 1 1 d . . .
H20A H 0.7456 0.3069 0.4096 0.018 Uiso 1 1 calc R . .
H20B H 0.7072 0.2788 0.3612 0.018 Uiso 1 1 calc R . .
C21 C 0.6653(5) 0.26653(15) 0.4526(3) 0.0116(13) Uani 1 1 d . . .
C22 C 0.7679(6) 0.25745(15) 0.4894(3) 0.0167(14) Uani 1 1 d . . .
H22A H 0.8463 0.2670 0.4830 0.020 Uiso 1 1 calc R . .
C23 C 0.7526(6) 0.23392(16) 0.5361(3) 0.0208(15) Uani 1 1 d . . .
H23A H 0.8204 0.2276 0.5623 0.025 Uiso 1 1 calc R . .
C24 C 0.6358(6) 0.21978(16) 0.5434(3) 0.0159(14) Uiso 1 1 d . . .
H24A H 0.6245 0.2033 0.5738 0.019 Uiso 1 1 calc R . .
C25 C 0.5368(6) 0.23014(15) 0.5057(3) 0.0139(13) Uani 1 1 d . . .
H25A H 0.4578 0.2209 0.5117 0.017 Uiso 1 1 calc R . .
C30 C 0.3628(7) 0.29726(16) 0.5434(3) 0.0192(15) Uani 1 1 d . . .
H30A H 0.3383 0.3136 0.5746 0.023 Uiso 1 1 calc R . .
H30B H 0.4423 0.2876 0.5579 0.023 Uiso 1 1 calc R . .
C31 C 0.2639(5) 0.26980(14) 0.5401(3) 0.0123(12) Uani 1 1 d . . .
C32 C 0.2024(6) 0.26127(15) 0.5933(3) 0.0147(13) Uani 1 1 d . . .
H32A H 0.2201 0.2721 0.6314 0.018 Uiso 1 1 calc R . .
C33 C 0.1124(6) 0.23605(17) 0.5897(3) 0.0196(15) Uani 1 1 d . . .
H33A H 0.0689 0.2299 0.6254 0.024 Uiso 1 1 calc R . .
C34 C 0.0891(6) 0.22050(15) 0.5327(3) 0.0165(14) Uani 1 1 d . . .
H34A H 0.0301 0.2034 0.5289 0.020 Uiso 1 1 calc R . .
C35 C 0.1553(5) 0.23090(14) 0.4814(3) 0.0104(12) Uiso 1 1 d . . .
H35A H 0.1377 0.2207 0.4425 0.013 Uiso 1 1 calc R . .
C40 C 0.0572(5) 0.28945(16) 0.3740(3) 0.0163(14) Uani 1 1 d . . .
H40A H 0.0353 0.2790 0.4136 0.020 Uiso 1 1 calc R . .
H40B H -0.0124 0.3037 0.3607 0.020 Uiso 1 1 calc R . .
C41 C 0.0738(5) 0.26300(14) 0.3252(3) 0.0111(12) Uani 1 1 d . . .
C42 C -0.0236(6) 0.25376(16) 0.2843(3) 0.0147(14) Uani 1 1 d . . .
H42A H -0.0993 0.2655 0.2835 0.018 Uiso 1 1 calc R . .
C43 C -0.0071(6) 0.22695(16) 0.2448(3) 0.0198(14) Uani 1 1 d . . .
H43A H -0.0721 0.2201 0.2173 0.024 Uiso 1 1 calc R . .
C44 C 0.1064(6) 0.21033(16) 0.2462(3) 0.0163(14) Uani 1 1 d . . .
H44A H 0.1190 0.1921 0.2199 0.020 Uiso 1 1 calc R . .
C45 C 0.2000(6) 0.22102(15) 0.2870(3) 0.0147(13) Uani 1 1 d . . .
H45A H 0.2763 0.2096 0.2878 0.018 Uiso 1 1 calc R . .
C101 C -0.3103(6) 0.51330(15) 0.1765(3) 0.0137(13) Uani 1 1 d . . .
H10E H -0.2898 0.4970 0.1444 0.016 Uiso 1 1 calc R . .
H10F H -0.4013 0.5146 0.1782 0.016 Uiso 1 1 calc R . .
C102 C -0.2595(6) 0.54651(15) 0.1583(3) 0.0147(13) Uani 1 1 d . . .
H10K H -0.2853 0.5630 0.1890 0.018 Uiso 1 1 calc R . .
H10L H -0.2961 0.5528 0.1173 0.018 Uiso 1 1 calc R . .
C103 C -0.0760(6) 0.58304(14) 0.1536(3) 0.0105(12) Uani 1 1 d . . .
H10O H 0.0084 0.5843 0.1375 0.013 Uiso 1 1 calc R . .
H10P H -0.1316 0.5957 0.1254 0.013 Uiso 1 1 calc R . .
C104 C -0.0767(6) 0.59795(16) 0.2186(3) 0.0148(13) Uani 1 1 d . . .
H10G H -0.0479 0.6209 0.2166 0.018 Uiso 1 1 calc R . .
H10H H -0.1623 0.5981 0.2334 0.018 Uiso 1 1 calc R . .
C105 C -0.0332(6) 0.58986(16) 0.3297(3) 0.0168(14) Uani 1 1 d . . .
H10C H -0.0502 0.6136 0.3297 0.020 Uiso 1 1 calc R . .
H10D H 0.0352 0.5856 0.3601 0.020 Uiso 1 1 calc R . .
C106 C -0.1497(6) 0.57106(15) 0.3491(3) 0.0158(14) Uani 1 1 d . . .
H10I H -0.1723 0.5783 0.3911 0.019 Uiso 1 1 calc R . .
H10J H -0.2189 0.5766 0.3200 0.019 Uiso 1 1 calc R . .
C107 C -0.2603(6) 0.51828(16) 0.3536(3) 0.0166(14) Uani 1 1 d . . .
H10M H -0.3096 0.5300 0.3846 0.020 Uiso 1 1 calc R . .
H10N H -0.2510 0.4953 0.3671 0.020 Uiso 1 1 calc R . .
C108 C -0.3276(6) 0.51952(16) 0.2897(3) 0.0174(14) Uani 1 1 d . . .
H10Q H -0.4099 0.5093 0.2930 0.021 Uiso 1 1 calc R . .
H10R H -0.3402 0.5427 0.2776 0.021 Uiso 1 1 calc R . .
C110 C -0.2762(6) 0.46565(15) 0.2453(3) 0.0175(14) Uani 1 1 d . . .
H11A H -0.2627 0.4553 0.2045 0.021 Uiso 1 1 calc R . .
H11B H -0.3629 0.4615 0.2562 0.021 Uiso 1 1 calc R . .
C111 C -0.1911(6) 0.44950(16) 0.2939(3) 0.0170(14) Uani 1 1 d . . .
C112 C -0.2292(7) 0.42115(17) 0.3266(3) 0.0263(17) Uani 1 1 d . . .
H11D H -0.3094 0.4124 0.3193 0.032 Uiso 1 1 calc R . .
C113 C -0.1471(8) 0.40612(18) 0.3697(4) 0.0322(18) Uani 1 1 d . . .
H11E H -0.1715 0.3871 0.3914 0.039 Uiso 1 1 calc R . .
C114 C -0.0279(7) 0.41958(18) 0.3804(3) 0.0286(17) Uani 1 1 d . . .
H11C H 0.0286 0.4100 0.4096 0.034 Uiso 1 1 calc R . .
C115 C 0.0047(6) 0.44772(16) 0.3466(3) 0.0194(15) Uani 1 1 d . . .
H11F H 0.0843 0.4569 0.3536 0.023 Uiso 1 1 calc R . .
C120 C -0.0803(6) 0.53186(16) 0.0939(3) 0.0139(13) Uani 1 1 d . . .
H12C H -0.1362 0.5398 0.0599 0.017 Uiso 1 1 calc R . .
H12D H 0.0044 0.5391 0.0848 0.017 Uiso 1 1 calc R . .
C121 C -0.0838(6) 0.49479(16) 0.0950(3) 0.0163(14) Uani 1 1 d . . .
C122 C -0.1179(6) 0.47711(15) 0.0411(3) 0.0178(14) Uani 1 1 d . . .
H12G H -0.1441 0.4883 0.0044 0.021 Uiso 1 1 calc R . .
C123 C -0.1130(6) 0.44305(16) 0.0419(3) 0.0231(16) Uani 1 1 d . . .
H12B H -0.1363 0.4308 0.0059 0.028 Uiso 1 1 calc R . .
C124 C -0.0729(6) 0.42697(17) 0.0968(3) 0.0182(14) Uiso 1 1 d . . .
H12F H -0.0675 0.4038 0.0982 0.022 Uiso 1 1 calc R . .
C125 C -0.0410(6) 0.44598(15) 0.1495(3) 0.0183(14) Uani 1 1 d . . .
H12E H -0.0156 0.4351 0.1866 0.022 Uiso 1 1 calc R . .
C130 C 0.1407(6) 0.58921(14) 0.2575(3) 0.0127(13) Uani 1 1 d . . .
H13B H 0.1439 0.6130 0.2491 0.015 Uiso 1 1 calc R . .
H13C H 0.1861 0.5851 0.2973 0.015 Uiso 1 1 calc R . .
C131 C 0.2063(5) 0.57115(14) 0.2056(3) 0.0100(12) Uani 1 1 d . . .
C132 C 0.3085(6) 0.58521(16) 0.1770(3) 0.0166(14) Uani 1 1 d . . .
H13D H 0.3345 0.6066 0.1886 0.020 Uiso 1 1 calc R . .
C133 C 0.3723(6) 0.56814(17) 0.1319(3) 0.0195(15) Uani 1 1 d . . .
H13F H 0.4420 0.5775 0.1131 0.023 Uiso 1 1 calc R . .
C134 C 0.3302(6) 0.53666(17) 0.1151(3) 0.0198(15) Uani 1 1 d . . .
H13E H 0.3693 0.5245 0.0837 0.024 Uiso 1 1 calc R . .
C135 C 0.2302(6) 0.52386(15) 0.1455(3) 0.0140(13) Uani 1 1 d . . .
H13G H 0.2037 0.5025 0.1344 0.017 Uiso 1 1 calc R . .
C140 C -0.0569(6) 0.52433(16) 0.4075(3) 0.0187(15) Uani 1 1 d . . .
H14D H -0.0714 0.5009 0.4159 0.022 Uiso 1 1 calc R . .
H14E H -0.0859 0.5369 0.4434 0.022 Uiso 1 1 calc R . .
C141 C 0.0822(6) 0.53003(17) 0.4014(3) 0.0189(14) Uani 1 1 d . . .
C142 C 0.1569(7) 0.54159(15) 0.4516(3) 0.0214(15) Uani 1 1 d . . .
H14B H 0.1203 0.5467 0.4899 0.026 Uiso 1 1 calc R . .
C143 C 0.2830(7) 0.54562(15) 0.4456(4) 0.0249(17) Uani 1 1 d . . .
H14G H 0.3329 0.5541 0.4787 0.030 Uiso 1 1 calc R . .
C144 C 0.3346(6) 0.53672(16) 0.3890(3) 0.0221(16) Uani 1 1 d . . .
H14F H 0.4210 0.5385 0.3839 0.026 Uiso 1 1 calc R . .
C145 C 0.2582(6) 0.52516(15) 0.3400(3) 0.0178(14) Uani 1 1 d . . .
H14C H 0.2948 0.5189 0.3024 0.021 Uiso 1 1 calc R . .
N1 N 0.3536(5) 0.30639(14) 0.2852(3) 0.0220(13) Uani 1 1 d . . .
N1S N 0.3682(5) 0.20914(13) 0.3994(2) 0.0139(11) Uiso 1 1 d . . .
N2 N 0.5633(5) 0.30982(13) 0.3802(3) 0.0197(12) Uani 1 1 d . . .
N2S N 0.1608(5) 0.47364(13) 0.2422(3) 0.0165(12) Uani 1 1 d . . .
N3 N 0.3816(6) 0.31444(13) 0.4829(2) 0.0216(13) Uani 1 1 d . . .
N3S N 0.3704(6) 0.17374(16) 0.5840(3) 0.0315(15) Uani 1 1 d . . .
N4 N 0.1724(5) 0.31055(13) 0.3853(3) 0.0226(13) Uani 1 1 d . . .
N5 N 0.4962(5) 0.24754(13) 0.3025(3) 0.0157(12) Uani 1 1 d . . .
N6 N 0.5494(5) 0.25324(12) 0.4600(2) 0.0138(11) Uani 1 1 d . . .
N7 N 0.2440(4) 0.25486(12) 0.4836(2) 0.0111(11) Uiso 1 1 d . . .
N8 N 0.1870(5) 0.24729(13) 0.3262(2) 0.0140(11) Uani 1 1 d . . .
N11 N -0.2574(5) 0.50215(12) 0.2393(2) 0.0128(11) Uani 1 1 d . . .
N12 N -0.1183(5) 0.54726(12) 0.1546(2) 0.0121(11) Uani 1 1 d . . .
N13 N 0.0052(5) 0.57909(12) 0.2646(2) 0.0117(11) Uani 1 1 d . . .
N14 N -0.1325(5) 0.53431(13) 0.3496(2) 0.0146(11) Uani 1 1 d . . .
N15 N -0.0740(5) 0.46237(12) 0.3040(2) 0.0148(11) Uani 1 1 d . . .
N16 N -0.0451(5) 0.47958(12) 0.1493(2) 0.0113(11) Uani 1 1 d . . .
N17 N 0.1670(5) 0.53985(12) 0.1904(2) 0.0110(11) Uani 1 1 d . . .
N18 N 0.1332(5) 0.52260(12) 0.3445(2) 0.0141(11) Uiso 1 1 d . . .
O1S1 O 0.2416(5) 0.62230(15) 0.4566(3) 0.0536(18) Uani 1 1 d . . .
O1S2 O 0.0657(6) 0.81449(14) 0.3327(3) 0.0472(16) Uani 1 1 d . . .
O1S3 O 0.4448(5) 0.46091(12) 0.3533(2) 0.0342(13) Uani 1 1 d . . .
O1S4 O 0.2828(4) 0.14546(12) 0.1774(3) 0.0313(13) Uani 1 1 d . . .
O1S5 O 0.0512(4) 0.16171(12) 0.4072(2) 0.0269(11) Uani 1 1 d . . .
O1S6 O 0.3710(6) 0.02400(13) 0.4978(3) 0.0544(18) Uani 1 1 d . . .
O2S1 O 0.1287(4) 0.65899(12) 0.5254(2) 0.0274(12) Uani 1 1 d . . .
O2S2 O 0.0239(5) 0.87108(13) 0.2963(3) 0.0394(14) Uani 1 1 d . . .
O2S3 O 0.3545(6) 0.40654(13) 0.3713(2) 0.0387(14) Uani 1 1 d . . .
O2S4 O 0.3835(4) 0.10587(11) 0.2489(2) 0.0248(11) Uani 1 1 d . . .
O2S5 O -0.0999(5) 0.20739(10) 0.3974(2) 0.0245(11) Uani 1 1 d . . .
O2S6 O 0.2640(5) 0.05354(14) 0.5832(3) 0.0427(15) Uani 1 1 d . . .
O3S1 O 0.0135(5) 0.61781(11) 0.4650(2) 0.0278(12) Uani 1 1 d . . .
O3S2 O 0.1330(5) 0.83224(13) 0.2289(2) 0.0337(13) Uani 1 1 d . . .
O3S3 O 0.5519(5) 0.42128(15) 0.4241(3) 0.0474(16) Uani 1 1 d . . .
O3S4 O 0.4299(5) 0.16464(13) 0.2602(2) 0.0365(14) Uani 1 1 d . . .
O3S5 O -0.1188(4) 0.15934(11) 0.3264(2) 0.0232(11) Uani 1 1 d . . .
O3S6 O 0.3138(5) 0.08280(11) 0.4878(2) 0.0307(12) Uani 1 1 d . . .
F1S1 F 0.1950(5) 0.69144(11) 0.4116(2) 0.0536(15) Uani 1 1 d . . .
F1S2 F 0.3373(4) 0.82886(11) 0.32559(19) 0.0363(11) Uani 1 1 d . . .
F1S3 F 0.3343(5) 0.42470(11) 0.5050(2) 0.0446(12) Uani 1 1 d . . .
F1S4 F 0.6253(4) 0.12473(14) 0.1950(2) 0.0544(15) Uani 1 1 d . . .
F1S5 F -0.2974(4) 0.15913(11) 0.4308(2) 0.0381(11) Uani 1 1 d . . .
F1S6 F 0.5834(5) 0.07062(16) 0.5210(3) 0.0692(18) Uani 1 1 d . . .
F2S1 F -0.0045(5) 0.68335(16) 0.4083(3) 0.076(2) Uani 1 1 d . . .
F2S2 F 0.2453(4) 0.86262(11) 0.38847(19) 0.0329(10) Uani 1 1 d . . .
F2S3 F 0.2373(4) 0.46063(11) 0.4458(2) 0.0371(11) Uani 1 1 d . . .
F2S4 F 0.4912(5) 0.10963(10) 0.1213(2) 0.0423(12) Uani 1 1 d . . .
F2S5 F -0.1640(4) 0.11868(10) 0.4388(2) 0.0357(11) Uani 1 1 d . . .
F2S6 F 0.5400(5) 0.04480(13) 0.6057(3) 0.0646(17) Uani 1 1 d . . .
F3S1 F 0.1153(4) 0.65551(11) 0.34975(18) 0.0366(11) Uani 1 1 d . . .
F3S2 F 0.3030(4) 0.87980(10) 0.2968(2) 0.0343(11) Uani 1 1 d . . .
F3S3 F 0.4137(4) 0.47301(11) 0.4917(2) 0.0366(11) Uani 1 1 d . . .
F3S4 F 0.5413(3) 0.16101(9) 0.13348(18) 0.0231(9) Uani 1 1 d . . .
F3S5 F -0.1475(4) 0.16089(10) 0.50190(18) 0.0326(10) Uani 1 1 d . . .
F3S6 F 0.4901(4) 0.09612(11) 0.5959(2) 0.0437(12) Uani 1 1 d . . .
S1 S 0.12485(16) 0.63832(4) 0.47041(8) 0.0175(3) Uani 1 1 d . . .
S2 S 0.10210(17) 0.84149(5) 0.29268(9) 0.0281(4) Uani 1 1 d . . .
S3 S 0.43513(17) 0.43310(4) 0.39445(8) 0.0243(4) Uani 1 1 d . . .
S4 S 0.38917(15) 0.13784(4) 0.21914(8) 0.0175(3) Uani 1 1 d . . .
S5 S -0.07381(16) 0.17271(4) 0.38643(8) 0.0166(3) Uani 1 1 d . . .
S6 S 0.34363(18) 0.05561(4) 0.52999(9) 0.0266(4) Uani 1 1 d . . .
Er1 Er 0.36803(3) 0.272123(7) 0.390015(13) 0.00992(7) Uani 1 1 d . . .
Er2 Er -0.01517(3) 0.515506(7) 0.248636(13) 0.01255(7) 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'
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'
Er Er -0.1934 4.9696 '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
N1 C1 C2 114.3(5) . . ?
N1S C1S C2S 178.3(7) . . ?
F2S1 C1S1 F3S1 108.6(6) . . ?
F2S1 C1S1 F1S1 108.4(6) . . ?
F3S1 C1S1 F1S1 105.1(5) . . ?
F2S1 C1S1 S1 111.7(5) . . ?
F3S1 C1S1 S1 113.9(5) . . ?
F1S1 C1S1 S1 108.8(5) . . ?
F3S2 C1S2 F2S2 108.8(6) . . ?
F3S2 C1S2 F1S2 108.0(6) . . ?
F2S2 C1S2 F1S2 106.9(5) . . ?
F3S2 C1S2 S2 111.6(5) . . ?
F2S2 C1S2 S2 111.4(5) . . ?
F1S2 C1S2 S2 110.0(5) . . ?
F3S3 C1S3 F1S3 107.8(6) . . ?
F3S3 C1S3 F2S3 108.0(6) . . ?
F1S3 C1S3 F2S3 107.2(6) . . ?
F3S3 C1S3 S3 111.7(5) . . ?
F1S3 C1S3 S3 110.6(5) . . ?
F2S3 C1S3 S3 111.4(5) . . ?
C1 C2 N2 111.1(5) . . ?
F2S4 C1S4 F3S4 107.7(5) . . ?
F2S4 C1S4 F1S4 109.4(6) . . ?
F3S4 C1S4 F1S4 106.3(5) . . ?
F2S4 C1S4 S4 110.8(5) . . ?
F3S4 C1S4 S4 111.3(4) . . ?
F1S4 C1S4 S4 111.1(4) . . ?
F1S5 C1S5 F2S5 108.0(6) . . ?
F1S5 C1S5 F3S5 107.7(6) . . ?
F2S5 C1S5 F3S5 107.0(5) . . ?
F1S5 C1S5 S5 112.3(5) . . ?
F2S5 C1S5 S5 110.9(5) . . ?
F3S5 C1S5 S5 110.7(5) . . ?
F1S6 C1S6 F2S6 109.2(7) . . ?
F1S6 C1S6 F3S6 108.7(7) . . ?
F2S6 C1S6 F3S6 106.0(6) . . ?
F1S6 C1S6 S6 112.6(6) . . ?
F2S6 C1S6 S6 111.0(6) . . ?
F3S6 C1S6 S6 109.0(5) . . ?
N2 C3 C4 114.1(6) . . ?
N2S C3S C4S 174.8(9) . . ?
C3 C4 N3 110.8(5) . . ?
N3 C5 C6 114.9(6) . . ?
N3S C5S C6S 179.4(9) . . ?
C5 C6 N4 111.7(5) . . ?
N4 C7 C8 111.5(6) . . ?
C7 C8 N1 111.8(5) . . ?
N1 C10 C11 114.3(5) . . ?
N5 C11 C12 121.6(6) . . ?
N5 C11 C10 117.4(5) . . ?
C12 C11 C10 120.9(6) . . ?
C11 C12 C13 119.9(7) . . ?
C14 C13 C12 119.0(6) . . ?
C13 C14 C15 118.9(6) . . ?
N5 C15 C14 122.6(6) . . ?
N2 C20 C21 114.4(5) . . ?
N6 C21 C22 122.7(6) . . ?
N6 C21 C20 117.0(5) . . ?
C22 C21 C20 120.2(5) . . ?
C21 C22 C23 118.7(6) . . ?
C22 C23 C24 119.2(6) . . ?
C25 C24 C23 119.4(6) . . ?
N6 C25 C24 122.4(6) . . ?
N3 C30 C31 114.2(5) . . ?
N7 C31 C32 123.6(6) . . ?
N7 C31 C30 117.0(5) . . ?
C32 C31 C30 119.4(5) . . ?
C31 C32 C33 118.9(6) . . ?
C34 C33 C32 119.0(6) . . ?
C33 C34 C35 118.1(6) . . ?
N7 C35 C34 124.3(6) . . ?
C41 C40 N4 113.3(5) . . ?
N8 C41 C42 122.2(6) . . ?
N8 C41 C40 116.3(5) . . ?
C42 C41 C40 121.4(5) . . ?
C43 C42 C41 118.9(6) . . ?
C42 C43 C44 119.5(6) . . ?
C45 C44 C43 118.9(6) . . ?
N8 C45 C44 123.1(6) . . ?
C102 C101 N11 111.5(5) . . ?
C101 C102 N12 113.6(5) . . ?
C104 C103 N12 111.0(5) . . ?
N13 C104 C103 112.0(5) . . ?
N13 C105 C106 110.4(5) . . ?
N14 C106 C105 113.2(5) . . ?
N14 C107 C108 109.9(5) . . ?
N11 C108 C107 112.9(5) . . ?
N11 C110 C111 113.9(5) . . ?
N15 C111 C112 120.6(6) . . ?
N15 C111 C110 118.4(6) . . ?
C112 C111 C110 120.9(6) . . ?
C113 C112 C111 119.7(7) . . ?
C112 C113 C114 119.5(7) . . ?
C115 C114 C113 118.2(7) . . ?
N15 C115 C114 122.8(6) . . ?
C121 C120 N12 113.1(5) . . ?
N16 C121 C122 122.3(6) . . ?
N16 C121 C120 117.2(5) . . ?
C122 C121 C120 120.4(6) . . ?
C123 C122 C121 119.6(6) . . ?
C122 C123 C124 119.1(6) . . ?
C123 C124 C125 118.7(6) . . ?
N16 C125 C124 122.9(6) . . ?
C131 C130 N13 114.1(5) . . ?
N17 C131 C132 121.0(6) . . ?
N17 C131 C130 118.1(5) . . ?
C132 C131 C130 120.7(5) . . ?
C133 C132 C131 120.9(6) . . ?
C132 C133 C134 118.1(6) . . ?
C135 C134 C133 118.4(6) . . ?
N17 C135 C134 124.7(6) . . ?
N14 C140 C141 113.2(5) . . ?
N18 C141 C142 120.9(6) . . ?
N18 C141 C140 117.3(6) . . ?
C142 C141 C140 121.8(6) . . ?
C143 C142 C141 120.8(7) . . ?
C142 C143 C144 118.0(6) . . ?
C143 C144 C145 119.9(6) . . ?
N18 C145 C144 122.5(6) . . ?
C1 N1 C10 108.8(5) . . ?
C1 N1 C8 107.9(5) . . ?
C10 N1 C8 109.9(5) . . ?
C1 N1 Er1 110.8(4) . . ?
C10 N1 Er1 108.7(4) . . ?
C8 N1 Er1 110.8(4) . . ?
C1S N1S Er1 179.1(5) . . ?
C3 N2 C20 109.3(5) . . ?
C3 N2 C2 107.5(5) . . ?
C20 N2 C2 108.4(5) . . ?
C3 N2 Er1 110.9(4) . . ?
C20 N2 Er1 110.4(3) . . ?
C2 N2 Er1 110.3(4) . . ?
C3S N2S Er2 168.0(6) . . ?
C30 N3 C5 109.4(5) . . ?
C30 N3 C4 109.3(5) . . ?
C5 N3 C4 108.0(5) . . ?
C30 N3 Er1 110.2(4) . . ?
C5 N3 Er1 110.0(4) . . ?
C4 N3 Er1 109.9(4) . . ?
C7 N4 C40 111.1(5) . . ?
C7 N4 C6 106.6(5) . . ?
C40 N4 C6 108.4(5) . . ?
C7 N4 Er1 112.8(4) . . ?
C40 N4 Er1 108.7(4) . . ?
C6 N4 Er1 109.0(4) . . ?
C11 N5 C15 118.0(5) . . ?
C11 N5 Er1 119.0(4) . . ?
C15 N5 Er1 122.9(4) . . ?
C25 N6 C21 117.6(5) . . ?
C25 N6 Er1 122.6(4) . . ?
C21 N6 Er1 119.8(4) . . ?
C31 N7 C35 116.1(5) . . ?
C31 N7 Er1 120.3(4) . . ?
C35 N7 Er1 123.6(4) . . ?
C45 N8 C41 117.4(5) . . ?
C45 N8 Er1 123.1(4) . . ?
C41 N8 Er1 119.1(4) . . ?
C110 N11 C108 109.2(5) . . ?
C110 N11 C101 108.8(5) . . ?
C108 N11 C101 108.1(5) . . ?
C110 N11 Er2 109.2(4) . . ?
C108 N11 Er2 111.2(3) . . ?
C101 N11 Er2 110.3(3) . . ?
C120 N12 C103 107.1(4) . . ?
C120 N12 C102 109.4(5) . . ?
C103 N12 C102 108.6(4) . . ?
C120 N12 Er2 109.8(4) . . ?
C103 N12 Er2 111.2(3) . . ?
C102 N12 Er2 110.6(3) . . ?
C104 N13 C130 109.9(5) . . ?
C104 N13 C105 106.3(5) . . ?
C130 N13 C105 107.4(4) . . ?
C104 N13 Er2 111.8(4) . . ?
C130 N13 Er2 109.2(3) . . ?
C105 N13 Er2 112.2(3) . . ?
C106 N14 C140 109.5(5) . . ?
C106 N14 C107 108.2(5) . . ?
C140 N14 C107 107.7(5) . . ?
C106 N14 Er2 110.0(3) . . ?
C140 N14 Er2 109.4(4) . . ?
C107 N14 Er2 112.0(3) . . ?
C115 N15 C111 119.2(5) . . ?
C115 N15 Er2 121.5(4) . . ?
C111 N15 Er2 119.2(4) . . ?
C125 N16 C121 117.5(5) . . ?
C125 N16 Er2 124.0(4) . . ?
C121 N16 Er2 118.0(4) . . ?
C135 N17 C131 116.8(5) . . ?
C135 N17 Er2 124.6(4) . . ?
C131 N17 Er2 118.5(4) . . ?
C145 N18 C141 117.8(6) . . ?
C145 N18 Er2 123.0(4) . . ?
C141 N18 Er2 118.2(4) . . ?
O2S1 S1 O1S1 115.0(4) . . ?
O2S1 S1 O3S1 113.5(3) . . ?
O1S1 S1 O3S1 116.2(3) . . ?
O2S1 S1 C1S1 102.8(3) . . ?
O1S1 S1 C1S1 103.4(3) . . ?
O3S1 S1 C1S1 103.7(3) . . ?
O1S2 S2 O3S2 115.4(3) . . ?
O1S2 S2 O2S2 114.9(4) . . ?
O3S2 S2 O2S2 113.9(3) . . ?
O1S2 S2 C1S2 103.0(3) . . ?
O3S2 S2 C1S2 102.9(3) . . ?
O2S2 S2 C1S2 104.5(3) . . ?
O1S3 S3 O2S3 115.2(3) . . ?
O1S3 S3 O3S3 116.3(4) . . ?
O2S3 S3 O3S3 113.4(4) . . ?
O1S3 S3 C1S3 104.9(3) . . ?
O2S3 S3 C1S3 103.0(3) . . ?
O3S3 S3 C1S3 101.7(3) . . ?
O2S4 S4 O3S4 114.9(3) . . ?
O2S4 S4 O1S4 114.5(3) . . ?
O3S4 S4 O1S4 115.2(3) . . ?
O2S4 S4 C1S4 102.8(3) . . ?
O3S4 S4 C1S4 104.3(3) . . ?
O1S4 S4 C1S4 103.0(3) . . ?
O2S5 S5 O3S5 116.1(3) . . ?
O2S5 S5 O1S5 115.0(3) . . ?
O3S5 S5 O1S5 115.3(3) . . ?
O2S5 S5 C1S5 102.4(3) . . ?
O3S5 S5 C1S5 101.8(3) . . ?
O1S5 S5 C1S5 103.2(3) . . ?
O2S6 S6 O3S6 114.0(3) . . ?
O2S6 S6 O1S6 116.3(4) . . ?
O3S6 S6 O1S6 114.2(3) . . ?
O2S6 S6 C1S6 104.9(4) . . ?
O3S6 S6 C1S6 103.3(4) . . ?
O1S6 S6 C1S6 101.8(4) . . ?
N7 Er1 N6 82.23(16) . . y
N7 Er1 N8 84.37(16) . . y
N6 Er1 N8 139.11(16) . . y
N7 Er1 N5 140.95(16) . . y
N6 Er1 N5 83.80(17) . . y
N8 Er1 N5 82.78(16) . . y
N7 Er1 N1S 70.26(16) . . y
N6 Er1 N1S 69.80(16) . . y
N8 Er1 N1S 69.30(16) . . y
N5 Er1 N1S 70.70(16) . . y
N7 Er1 N2 131.93(17) . . y
N6 Er1 N2 67.59(17) . . y
N8 Er1 N2 142.29(17) . . y
N5 Er1 N2 73.58(17) . . y
N1S Er1 N2 126.26(16) . . y
N7 Er1 N4 75.75(17) . . y
N6 Er1 N4 143.53(18) . . y
N8 Er1 N4 67.36(17) . . y
N5 Er1 N4 130.83(18) . . y
N1S Er1 N4 126.53(16) . . y
N2 Er1 N4 107.19(16) . . y
N7 Er1 N3 66.57(16) . . y
N6 Er1 N3 74.20(18) . . y
N8 Er1 N3 133.37(18) . . y
N5 Er1 N3 142.08(17) . . y
N1S Er1 N3 126.36(16) . . y
N2 Er1 N3 69.61(18) . . y
N4 Er1 N3 70.49(18) . . y
N7 Er1 N1 142.83(17) . . y
N6 Er1 N1 133.13(17) . . y
N8 Er1 N1 74.31(17) . . y
N5 Er1 N1 66.65(17) . . y
N1S Er1 N1 126.28(17) . . y
N2 Er1 N1 69.51(18) . . y
N4 Er1 N1 68.09(18) . . y
N3 Er1 N1 107.36(17) . . y
N15 Er2 N2S 69.92(17) . . ?
N15 Er2 N17 139.39(16) . . ?
N2S Er2 N17 69.47(16) . . ?
N15 Er2 N18 83.20(16) . . ?
N2S Er2 N18 70.99(17) . . ?
N17 Er2 N18 83.01(16) . . ?
N15 Er2 N16 82.99(16) . . ?
N2S Er2 N16 69.79(17) . . ?
N17 Er2 N16 84.05(15) . . ?
N18 Er2 N16 140.77(16) . . ?
N15 Er2 N12 132.09(16) . . ?
N2S Er2 N12 125.95(16) . . ?
N17 Er2 N12 75.41(15) . . ?
N18 Er2 N12 142.88(15) . . ?
N16 Er2 N12 66.83(15) . . ?
N15 Er2 N13 142.79(16) . . ?
N2S Er2 N13 127.29(16) . . ?
N17 Er2 N13 67.57(16) . . ?
N18 Er2 N13 74.83(15) . . ?
N16 Er2 N13 132.20(15) . . ?
N12 Er2 N13 69.15(15) . . ?
N15 Er2 N14 74.55(16) . . ?
N2S Er2 N14 127.53(17) . . ?
N17 Er2 N14 132.73(16) . . ?
N18 Er2 N14 67.53(16) . . ?
N16 Er2 N14 141.39(16) . . ?
N12 Er2 N14 106.50(16) . . ?
N13 Er2 N14 69.44(16) . . ?
N15 Er2 N11 66.82(16) . . ?
N2S Er2 N11 125.92(16) . . ?
N17 Er2 N11 143.75(15) . . ?
N18 Er2 N11 131.58(16) . . ?
N16 Er2 N11 74.14(15) . . ?
N12 Er2 N11 69.52(15) . . ?
N13 Er2 N11 106.79(15) . . ?
N14 Er2 N11 68.28(16) . . ?
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
C1 N1 1.462(9) . ?
C1 C2 1.485(9) . ?
C1S N1S 1.115(8) . ?
C1S C2S 1.452(9) . ?
C1S1 F2S1 1.300(8) . ?
C1S1 F3S1 1.308(7) . ?
C1S1 F1S1 1.341(8) . ?
C1S1 S1 1.820(7) . ?
C1S2 F3S2 1.322(7) . ?
C1S2 F2S2 1.333(7) . ?
C1S2 F1S2 1.345(8) . ?
C1S2 S2 1.837(7) . ?
C1S3 F3S3 1.309(8) . ?
C1S3 F1S3 1.332(8) . ?
C1S3 F2S3 1.338(8) . ?
C1S3 S3 1.834(8) . ?
C2 N2 1.526(8) . ?
C1S4 F2S4 1.322(8) . ?
C1S4 F3S4 1.329(7) . ?
C1S4 F1S4 1.329(7) . ?
C1S4 S4 1.838(7) . ?
C1S5 F1S5 1.325(8) . ?
C1S5 F2S5 1.339(7) . ?
C1S5 F3S5 1.343(8) . ?
C1S5 S5 1.831(7) . ?
C1S6 F1S6 1.292(9) . ?
C1S6 F2S6 1.318(10) . ?
C1S6 F3S6 1.351(9) . ?
C1S6 S6 1.847(8) . ?
C3 N2 1.456(8) . ?
C3 C4 1.465(9) . ?
C3S N2S 1.137(8) . ?
C3S C4S 1.454(10) . ?
C4 N3 1.563(8) . ?
C5 N3 1.473(9) . ?
C5 C6 1.478(10) . ?
C5S N3S 1.142(9) . ?
C5S C6S 1.480(10) . ?
C6 N4 1.535(9) . ?
C7 N4 1.450(9) . ?
C7 C8 1.475(10) . ?
C8 N1 1.528(9) . ?
C10 N1 1.476(8) . ?
C10 C11 1.494(9) . ?
C11 N5 1.347(8) . ?
C11 C12 1.367(9) . ?
C12 C13 1.381(10) . ?
C13 C14 1.368(10) . ?
C14 C15 1.370(8) . ?
C15 N5 1.354(8) . ?
C20 N2 1.488(8) . ?
C20 C21 1.525(8) . ?
C21 N6 1.355(7) . ?
C21 C22 1.368(9) . ?
C22 C23 1.376(9) . ?
C23 C24 1.377(9) . ?
C24 C25 1.365(8) . ?
C25 N6 1.346(8) . ?
C30 N3 1.470(8) . ?
C30 C31 1.521(8) . ?
C31 N7 1.344(7) . ?
C31 C32 1.360(8) . ?
C32 C33 1.391(9) . ?
C33 C34 1.370(9) . ?
C34 C35 1.376(8) . ?
C35 N7 1.345(7) . ?
C40 C41 1.493(8) . ?
C40 N4 1.500(8) . ?
C41 N8 1.357(8) . ?
C41 C42 1.378(8) . ?
C42 C43 1.375(9) . ?
C43 C44 1.377(9) . ?
C44 C45 1.364(9) . ?
C45 N8 1.348(8) . ?
C101 C102 1.491(8) . ?
C101 N11 1.493(8) . ?
C102 N12 1.504(8) . ?
C103 C104 1.496(8) . ?
C103 N12 1.503(7) . ?
C104 N13 1.489(7) . ?
C105 N13 1.510(8) . ?
C105 C106 1.515(8) . ?
C106 N14 1.484(8) . ?
C107 N14 1.507(7) . ?
C107 C108 1.507(9) . ?
C108 N11 1.490(8) . ?
C110 N11 1.482(7) . ?
C110 C111 1.494(9) . ?
C111 N15 1.357(8) . ?
C111 C112 1.395(9) . ?
C112 C113 1.380(10) . ?
C113 C114 1.389(10) . ?
C114 C115 1.384(9) . ?
C115 N15 1.344(8) . ?
C120 C121 1.486(8) . ?
C120 N12 1.490(7) . ?
C121 N16 1.352(8) . ?
C121 C122 1.380(9) . ?
C122 C123 1.366(9) . ?
C123 C124 1.382(9) . ?
C124 C125 1.382(9) . ?
C125 N16 1.347(7) . ?
C130 C131 1.502(8) . ?
C130 N13 1.507(7) . ?
C131 N17 1.357(7) . ?
C131 C132 1.379(8) . ?
C132 C133 1.369(9) . ?
C133 C134 1.381(9) . ?
C134 C135 1.358(9) . ?
C135 N17 1.342(7) . ?
C140 N14 1.496(8) . ?
C140 C141 1.505(9) . ?
C141 N18 1.364(8) . ?
C141 C142 1.385(9) . ?
C142 C143 1.359(10) . ?
C143 C144 1.376(10) . ?
C144 C145 1.376(9) . ?
C145 N18 1.339(8) . ?
N1 Er1 2.605(5) . y
N1S Er1 2.531(5) . y
N2 Er1 2.580(5) . y
N2S Er2 2.518(5) . ?
N3 Er1 2.593(5) . y
N4 Er1 2.586(5) . y
N5 Er1 2.527(5) . y
N6 Er1 2.509(5) . y
N7 Er1 2.506(5) . y
N8 Er1 2.520(5) . y
N11 Er2 2.629(5) . ?
N12 Er2 2.574(5) . ?
N13 Er2 2.578(5) . ?
N14 Er2 2.613(5) . ?
N15 Er2 2.517(5) . ?
N16 Er2 2.555(5) . ?
N17 Er2 2.520(5) . ?
N18 Er2 2.543(5) . ?
O1S1 S1 1.434(5) . ?
O1S2 S2 1.433(6) . ?
O1S3 S3 1.419(5) . ?
O1S4 S4 1.444(5) . ?
O1S5 S5 1.454(5) . ?
O1S6 S6 1.470(6) . ?
O2S1 S1 1.426(5) . ?
O2S2 S2 1.451(5) . ?
O2S3 S3 1.442(5) . ?
O2S4 S4 1.429(5) . ?
O2S5 S5 1.437(4) . ?
O2S6 S6 1.428(6) . ?
O3S1 S1 1.442(5) . ?
O3S2 S2 1.443(5) . ?
O3S3 S3 1.452(5) . ?
O3S4 S4 1.439(5) . ?
O3S5 S5 1.444(5) . ?
O3S6 S6 1.437(5) . ?
