#------------------------------------------------------------------------------
#$Date: 2017-11-07 04:26:10 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202871 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120853.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_7120853
loop_
_publ_author_name
'Jiang, Jianzhuang'
'Lu, Guang'
'Chen, Yanli'
'Kong, Xia'
'Sun, Junshan'
'Zhang, Liangliang'
_publ_section_title
;
 Solution-processed single crystal microsheets of a novel dimeric
 phthalocyanine-involved triple-decker for high-performance ambipolar
 organic field effect transistors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC06797F
_journal_year                    2017
_chemical_formula_sum            'C450 H618 Eu4 N48 S44'
_chemical_formula_weight         8718.40
_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
_audit_update_record
;
2017-07-17 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.338(2)
_cell_angle_beta                 108.689(2)
_cell_angle_gamma                102.171(2)
_cell_formula_units_Z            1
_cell_length_a                   18.4066(3)
_cell_length_b                   26.4212(6)
_cell_length_c                   27.4788(6)
_cell_measurement_temperature    293(2)
_cell_volume                     11462.6(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70386
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    6.175
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4610
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2476
_refine_ls_number_reflns         33999
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      27.039
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          2.376
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2378
_reflns_number_gt                19446
_reflns_number_total             33999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc06797f2.cif
_cod_data_source_block           123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        11462.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120853
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
Eu1 Eu 1.00228(3) 0.768152(19) 0.95023(2) 0.034 Uani 1 1 d .
Eu2 Eu 0.85434(3) 0.654532(19) 0.943759(19) 0.030 Uani 1 1 d .
N1 N 0.8857(4) 0.7636(3) 0.9843(3) 0.032 Uani 1 1 d .
N2 N 0.9993(4) 0.9069(3) 1.0212(3) 0.042 Uani 1 1 d .
N3 N 1.0838(4) 0.8480(3) 1.0316(3) 0.047 Uani 1 1 d .
N4 N 1.1900(4) 0.8145(3) 1.0753(3) 0.050 Uani 1 1 d .
N5 N 1.1397(4) 0.7724(3) 0.9747(3) 0.045 Uani 1 1 d .
N6 N 1.1319(4) 0.7209(3) 0.8837(3) 0.045 Uani 1 1 d .
N7 N 1.0335(4) 0.7694(3) 0.8734(3) 0.045 Uani 1 1 d .
N8 N 0.9373(4) 0.8117(3) 0.8309(3) 0.041 Uani 1 1 d .
N9 N 0.9778(4) 0.8470(3) 0.9307(3) 0.041 Uani 1 1 d .
N10 N 0.9642(4) 0.7804(3) 1.0813(3) 0.038 Uani 1 1 d .
N11 N 1.0004(4) 0.7145(3) 1.0172(3) 0.036 Uani 1 1 d .
N12 N 1.0670(4) 0.6498(3) 0.9879(3) 0.035 Uani 1 1 d .
N13 N 0.9703(4) 0.6600(3) 0.9092(3) 0.032 Uani 1 1 d .
N14 N 0.8902(4) 0.6421(2) 0.8127(3) 0.029 Uani 1 1 d .
N15 N 0.8549(4) 0.7080(3) 0.8754(3) 0.031 Uani 1 1 d .
N16 N 0.7880(4) 0.7732(3) 0.9058(3) 0.036 Uani 1 1 d .
N17 N 0.8809(4) 0.5759(3) 0.9637(3) 0.033 Uani 1 1 d .
N18 N 0.9177(4) 0.6108(3) 1.0629(3) 0.033 Uani 1 1 d .
N19 N 0.8219(4) 0.6518(3) 1.0196(3) 0.037 Uani 1 1 d .
N20 N 0.7221(4) 0.6998(3) 1.0083(3) 0.038 Uani 1 1 d .
N21 N 0.7174(4) 0.6495(3) 0.9185(3) 0.034 Uani 1 1 d .
N22 N 0.6673(4) 0.6066(3) 0.8181(3) 0.036 Uani 1 1 d .
N23 N 0.7758(4) 0.5740(3) 0.8618(3) 0.038 Uani 1 1 d .
N24 N 0.8613(4) 0.5157(3) 0.8727(3) 0.033 Uani 1 1 d .
S1 S 0.73617(15) 0.40311(11) 0.63259(9) 0.053 Uani 1 1 d .
S2 S 0.61033(16) 0.46239(11) 0.59990(10) 0.057 Uani 1 1 d .
S3 S 0.44063(16) 0.73196(12) 0.79207(11) 0.060 Uani 1 1 d .
S4 S 0.46491(13) 0.78114(10) 0.91046(10) 0.047 Uani 1 1 d .
S5 S 0.80506(17) 0.78899(11) 1.24260(11) 0.059 Uani 1 1 d D
S6 S 0.91862(17) 0.72499(11) 1.27908(10) 0.057 Uani 1 1 d .
S7 S 1.17630(19) 0.75759(17) 1.27205(12) 0.085 Uani 1 1 d D
S8 S 1.2429(2) 0.67567(18) 1.21650(14) 0.092 Uani 1 1 d .
S9 S 0.8127(2) 0.93376(11) 1.16158(11) 0.066 Uani 1 1 d D
S10 S 0.69806(16) 0.93017(10) 1.04900(11) 0.054 Uani 1 1 d .
S11 S 0.61611(14) 0.75524(11) 0.68278(10) 0.053 Uani 1 1 d .
S12 S 0.66628(15) 0.66156(11) 0.62085(9) 0.053 Uani 1 1 d .
S13 S 1.02453(15) 0.47574(10) 0.73273(10) 0.053 Uani 1 1 d .
S14 S 1.13611(13) 0.47910(9) 0.84347(11) 0.050 Uani 1 1 d .
S15 S 1.40872(18) 0.68577(13) 1.10001(14) 0.079 Uani 1 1 d .
S16 S 1.38272(18) 0.63505(15) 0.97715(15) 0.078 Uani 1 1 d D
S17 S 1.2321(2) 0.9559(2) 1.29446(14) 0.117 Uani 1 1 d D
S18 S 1.1158(2) 1.0181(2) 1.25884(14) 0.111 Uani 1 1 d .
S19 S 0.77165(14) 1.01065(9) 0.92811(11) 0.050 Uani 1 1 d .
S20 S 0.72054(17) 0.94013(12) 0.80401(11) 0.063 Uani 1 1 d .
S21 S 0.92245(18) 0.69584(12) 0.61314(11) 0.063 Uani 1 1 d .
S22 S 1.04216(19) 0.63205(12) 0.64741(13) 0.066 Uani 1 1 d .
C1 C 0.7947(6) 0.3669(4) 0.6672(4) 0.053 Uani 1 1 d .
H1A H 0.8521 0.3886 0.6843 0.064 Uiso 1 1 calc R
H1B H 0.7779 0.3611 0.6958 0.064 Uiso 1 1 calc R
C2 C 0.7789(6) 0.3106(4) 0.6230(4) 0.055 Uani 1 1 d .
H2A H 0.7870 0.3170 0.5917 0.066 Uiso 1 1 calc R
H2B H 0.8182 0.2938 0.6383 0.066 Uiso 1 1 calc R
C3 C 0.6952(7) 0.2706(5) 0.6028(5) 0.073 Uani 1 1 d .
H3A H 0.6563 0.2892 0.5918 0.088 Uiso 1 1 calc R
H3B H 0.6896 0.2611 0.6333 0.088 Uiso 1 1 calc R
C4 C 0.6742(10) 0.2177(6) 0.5552(7) 0.116 Uani 1 1 d .
H4A H 0.7122 0.1982 0.5653 0.140 Uiso 1 1 calc R
H4B H 0.6773 0.2261 0.5236 0.140 Uiso 1 1 calc R
C5 C 0.5725(19) 0.1745(8) 0.5374(11) 0.274 Uani 1 1 d D
H5A H 0.5549 0.1956 0.5638 0.329 Uiso 1 1 calc R
H5B H 0.5402 0.1746 0.5018 0.329 Uiso 1 1 calc R
C6 C 0.5405(19) 0.1111(12) 0.5324(14) 1.130 Uani 1 1 d D
H6A H 0.4850 0.1016 0.5282 1.695 Uiso 1 1 calc R
H6B H 0.5733 0.1072 0.5653 1.695 Uiso 1 1 calc R
H6C H 0.5442 0.0865 0.5007 1.695 Uiso 1 1 calc R
C7 C 0.5118(7) 0.4195(6) 0.5972(6) 0.095 Uani 1 1 d .
H7A H 0.4952 0.4440 0.6218 0.114 Uiso 1 1 calc R
H7B H 0.4707 0.4073 0.5599 0.114 Uiso 1 1 calc R
C8 C 0.5114(8) 0.3736(6) 0.6108(6) 0.096 Uani 1 1 d .
H8A H 0.5530 0.3848 0.6477 0.115 Uiso 1 1 calc R
H8B H 0.5245 0.3474 0.5850 0.115 Uiso 1 1 calc R
C9 C 0.4284(9) 0.3447(7) 0.6090(8) 0.121 Uani 1 1 d .
H9A H 0.3878 0.3309 0.5713 0.145 Uiso 1 1 calc R
H9B H 0.4133 0.3720 0.6322 0.145 Uiso 1 1 calc R
C10 C 0.4284(12) 0.2957(9) 0.6291(10) 0.180 Uani 1 1 d .
H10A H 0.4403 0.2670 0.6050 0.216 Uiso 1 1 calc R
H10B H 0.4695 0.3087 0.6665 0.216 Uiso 1 1 calc R
C11 C 0.3488(16) 0.2732(17) 0.6279(17) 0.415 Uani 1 1 d D
H11A H 0.3141 0.2437 0.5920 0.498 Uiso 1 1 calc R
H11B H 0.3244 0.3024 0.6330 0.498 Uiso 1 1 calc R
C12 C 0.355(2) 0.2493(15) 0.6747(12) 0.304 Uani 1 1 d D
H12A H 0.3367 0.2092 0.6587 0.457 Uiso 1 1 calc R
H12B H 0.3209 0.2610 0.6928 0.457 Uiso 1 1 calc R
H12C H 0.4100 0.2631 0.7013 0.457 Uiso 1 1 calc R
C13 C 0.4463(6) 0.6980(5) 0.7275(4) 0.061 Uani 1 1 d .
H13A H 0.5021 0.7098 0.7313 0.074 Uiso 1 1 calc R
H13B H 0.4281 0.6578 0.7174 0.074 Uiso 1 1 calc R
C14 C 0.3929(8) 0.7132(5) 0.6827(5) 0.076 Uani 1 1 d .
H14A H 0.4148 0.7529 0.6914 0.091 Uiso 1 1 calc R
H14B H 0.3387 0.7053 0.6822 0.091 Uiso 1 1 calc R
C15 C 0.3876(7) 0.6809(5) 0.6256(5) 0.076 Uani 1 1 d .
H15A H 0.4422 0.6843 0.6278 0.091 Uiso 1 1 calc R
H15B H 0.3588 0.6416 0.6149 0.091 Uiso 1 1 calc R
C16 C 0.3453(9) 0.7006(7) 0.5813(5) 0.097 Uani 1 1 d .
H16A H 0.3722 0.7403 0.5928 0.116 Uiso 1 1 calc R
H16B H 0.2896 0.6949 0.5773 0.116 Uiso 1 1 calc R
C17 C 0.3455(9) 0.6696(7) 0.5248(5) 0.103 Uani 1 1 d .
H17A H 0.3264 0.6297 0.5161 0.124 Uiso 1 1 calc R
H17B H 0.3078 0.6775 0.4964 0.124 Uiso 1 1 calc R
C18 C 0.4268(9) 0.6854(8) 0.5234(6) 0.116 Uani 1 1 d .
H18A H 0.4454 0.7246 0.5306 0.174 Uiso 1 1 calc R
H18B H 0.4234 0.6644 0.4874 0.174 Uiso 1 1 calc R
H18C H 0.4644 0.6773 0.5511 0.174 Uiso 1 1 calc R
C19 C 0.4910(5) 0.7979(4) 0.9825(4) 0.046 Uani 1 1 d .
H19A H 0.4822 0.7640 0.9901 0.056 Uiso 1 1 calc R
H19B H 0.5479 0.8204 1.0033 0.056 Uiso 1 1 calc R
C20 C 0.4375(5) 0.8306(4) 1.0001(4) 0.051 Uani 1 1 d .
H20A H 0.4419 0.8621 0.9884 0.061 Uiso 1 1 calc R
H20B H 0.3812 0.8065 0.9816 0.061 Uiso 1 1 calc R
C21 C 0.4620(5) 0.8518(4) 1.0622(4) 0.052 Uani 1 1 d .
H21A H 0.5187 0.8752 1.0804 0.062 Uiso 1 1 calc R
H21B H 0.4571 0.8201 1.0735 0.062 Uiso 1 1 calc R
C22 C 0.4110(6) 0.8856(4) 1.0820(5) 0.055 Uani 1 1 d .
H22A H 0.4172 0.9179 1.0716 0.066 Uiso 1 1 calc R
H22B H 0.3541 0.8626 1.0631 0.066 Uiso 1 1 calc R
C23 C 0.4342(7) 0.9047(5) 1.1427(5) 0.072 Uani 1 1 d .
H23A H 0.4915 0.9268 1.1617 0.086 Uiso 1 1 calc R
H23B H 0.4263 0.8724 1.1529 0.086 Uiso 1 1 calc R
C24 C 0.3858(7) 0.9392(5) 1.1616(6) 0.087 Uani 1 1 d .
H24A H 0.3951 0.9721 1.1529 0.131 Uiso 1 1 calc R
H24B H 0.4024 0.9499 1.2009 0.131 Uiso 1 1 calc R
H24C H 0.3290 0.9176 1.1430 0.131 Uiso 1 1 calc R
C25 C 0.8856(8) 0.8427(6) 1.2650(9) 0.242 Uani 1 1 d D
H25M H 0.9313 0.8288 1.2706 0.290 Uiso 1 1 calc R
H25N H 0.8808 0.8557 1.2348 0.290 Uiso 1 1 calc R
C26 C 0.9114(16) 0.8963(7) 1.3190(9) 0.283 Uani 1 1 d D
H26A H 0.9353 0.8862 1.3503 0.339 Uiso 1 1 calc R
H26B H 0.8613 0.9017 1.3200 0.339 Uiso 1 1 calc R
C27 C 0.9715(12) 0.9567(7) 1.3318(8) 0.142 Uani 1 1 d D
H27A H 1.0138 0.9492 1.3199 0.170 Uiso 1 1 calc R
H27B H 0.9404 0.9706 1.3060 0.170 Uiso 1 1 calc R
C28 C 1.0181(19) 1.0092(12) 1.3897(10) 0.385 Uani 1 1 d D
H28A H 1.0645 1.0053 1.4157 0.462 Uiso 1 1 calc R
H28B H 1.0323 1.0449 1.3858 0.462 Uiso 1 1 calc R
C29 C 0.9709(6) 0.6749(4) 1.2840(4) 0.051 Uani 1 1 d .
H29A H 0.9375 0.6386 1.2550 0.061 Uiso 1 1 calc R
H29B H 1.0216 0.6867 1.2799 0.061 Uiso 1 1 calc R
C30 C 0.9876(7) 0.6719(4) 1.3412(4) 0.061 Uani 1 1 d .
H30A H 1.0273 0.6531 1.3490 0.073 Uiso 1 1 calc R
H30B H 1.0111 0.7096 1.3690 0.073 Uiso 1 1 calc R
C31 C 0.9125(7) 0.6416(5) 1.3464(5) 0.069 Uani 1 1 d .
H31A H 0.8931 0.6025 1.3222 0.083 Uiso 1 1 calc R
H31B H 0.8701 0.6572 1.3340 0.083 Uiso 1 1 calc R
C32 C 0.9273(9) 0.6453(5) 1.4052(5) 0.089 Uani 1 1 d .
H32A H 0.9449 0.6841 1.4297 0.106 Uiso 1 1 calc R
H32B H 0.9699 0.6299 1.4183 0.106 Uiso 1 1 calc R
C33 C 0.8429(18) 0.6100(7) 1.4060(8) 0.210 Uani 1 1 d .
H33A H 0.8003 0.6256 1.3940 0.252 Uiso 1 1 calc R
H33B H 0.8246 0.5711 1.3816 0.252 Uiso 1 1 calc R
C34 C 0.8627(19) 0.6149(10) 1.4637(11) 0.229 Uani 1 1 d .
H34A H 0.9156 0.6118 1.4790 0.343 Uiso 1 1 calc R
H34B H 0.8230 0.5857 1.4647 0.343 Uiso 1 1 calc R
H34C H 0.8626 0.6506 1.4850 0.343 Uiso 1 1 calc R
C35 C 1.1300(8) 0.8034(5) 1.2870(4) 0.090 Uani 1 1 d D
H35M H 1.1445 0.8330 1.2741 0.108 Uiso 1 1 calc R
H35N H 1.0715 0.7851 1.2685 0.108 Uiso 1 1 calc R
C36 C 1.1562(10) 0.8291(6) 1.3523(4) 0.115 Uani 1 1 d D
H36A H 1.1429 0.7989 1.3649 0.138 Uiso 1 1 calc R
H36B H 1.2147 0.8473 1.3703 0.138 Uiso 1 1 calc R
C37 C 1.1142(15) 0.8727(8) 1.3709(6) 0.231 Uani 1 1 d D
H37A H 1.0559 0.8537 1.3522 0.277 Uiso 1 1 calc R
H37B H 1.1268 0.9017 1.3568 0.277 Uiso 1 1 calc R
C38 C 1.1349(15) 0.9028(13) 1.4350(7) 0.333 Uani 1 1 d D
H38A H 1.1198 0.8756 1.4506 0.399 Uiso 1 1 calc R
H38B H 1.1060 0.9293 1.4403 0.399 Uiso 1 1 calc R
C39 C 1.2312(13) 0.9345(15) 1.4640(8) 0.415 Uani 1 1 d D
H39A H 1.2476 0.9583 1.4456 0.498 Uiso 1 1 calc R
H39B H 1.2605 0.9079 1.4635 0.498 Uiso 1 1 calc R
C41 C 1.2767(6) 0.6309(5) 1.1721(5) 0.068 Uani 1 1 d .
H41A H 1.2338 0.5953 1.1486 0.082 Uiso 1 1 calc R
H41B H 1.2928 0.6484 1.1488 0.082 Uiso 1 1 calc R
C42 C 1.3499(6) 0.6225(5) 1.2119(5) 0.064 Uani 1 1 d .
H42A H 1.3947 0.6576 1.2311 0.077 Uiso 1 1 calc R
H42B H 1.3352 0.6122 1.2395 0.077 Uiso 1 1 calc R
C43 C 1.3781(6) 0.5773(4) 1.1818(5) 0.061 Uani 1 1 d .
H43A H 1.3326 0.5428 1.1604 0.073 Uiso 1 1 calc R
H43B H 1.3973 0.5889 1.1563 0.073 Uiso 1 1 calc R
C44 C 1.4456(6) 0.5676(5) 1.2230(5) 0.065 Uani 1 1 d .
H44A H 1.4912 0.6022 1.2433 0.078 Uiso 1 1 calc R
H44B H 1.4266 0.5584 1.2496 0.078 Uiso 1 1 calc R
C45 C 1.4747(7) 0.5227(5) 1.1984(5) 0.071 Uani 1 1 d .
H45A H 1.5030 0.5347 1.1772 0.085 Uiso 1 1 calc R
H45B H 1.4282 0.4897 1.1730 0.085 Uiso 1 1 calc R
C46 C 1.5335(8) 0.5067(7) 1.2431(7) 0.102 Uani 1 1 d .
H46A H 1.5791 0.5394 1.2689 0.154 Uiso 1 1 calc R
H46B H 1.5522 0.4788 1.2250 0.154 Uiso 1 1 calc R
H46C H 1.5048 0.4923 1.2625 0.154 Uiso 1 1 calc R
C47 C 0.7346(8) 0.8916(5) 1.1625(6) 0.157 Uani 1 1 d D
H47A H 0.6863 0.8849 1.1304 0.188 Uiso 1 1 calc R
H47B H 0.7430 0.8560 1.1595 0.188 Uiso 1 1 calc R
C48 C 0.7197(10) 0.9157(6) 1.2174(6) 0.120 Uani 1 1 d D
H48A H 0.7690 0.9228 1.2489 0.143 Uiso 1 1 calc R
H48B H 0.7126 0.9515 1.2199 0.143 Uiso 1 1 calc R
C49 C 0.6462(8) 0.8794(6) 1.2241(6) 0.109 Uani 1 1 d D
H49A H 0.6558 0.8463 1.2296 0.131 Uiso 1 1 calc R
H49B H 0.5959 0.8682 1.1919 0.131 Uiso 1 1 calc R
C50 C 0.6436(15) 0.9212(8) 1.2784(9) 0.236 Uani 1 1 d D
H50A H 0.6921 0.9541 1.2983 0.283 Uiso 1 1 calc R
H50B H 0.5958 0.9326 1.2694 0.283 Uiso 1 1 calc R
C51 C 0.6401(18) 0.8812(16) 1.3116(13) 0.935 Uani 1 1 d DU
H51A H 0.6690 0.9025 1.3512 1.122 Uiso 1 1 calc R
H51B H 0.6645 0.8532 1.3009 1.122 Uiso 1 1 calc R
C52 C 0.6431(5) 0.9171(4) 0.9776(4) 0.049 Uani 1 1 d .
H52A H 0.6804 0.9311 0.9625 0.059 Uiso 1 1 calc R
H52B H 0.6174 0.8771 0.9569 0.059 Uiso 1 1 calc R
C53 C 0.5789(6) 0.9452(4) 0.9710(4) 0.053 Uani 1 1 d .
H53A H 0.5414 0.9305 0.9857 0.063 Uiso 1 1 calc R
H53B H 0.6049 0.9849 0.9929 0.063 Uiso 1 1 calc R
C54 C 0.5324(6) 0.9371(4) 0.9127(5) 0.055 Uani 1 1 d .
H54A H 0.5088 0.8973 0.8905 0.066 Uiso 1 1 calc R
H54B H 0.5696 0.9535 0.8987 0.066 Uiso 1 1 calc R
C55 C 0.4640(6) 0.9631(4) 0.9053(5) 0.067 Uani 1 1 d .
H55A H 0.4263 0.9465 0.9189 0.080 Uiso 1 1 calc R
H55B H 0.4873 1.0028 0.9275 0.080 Uiso 1 1 calc R
C56 C 0.4178(7) 0.9544(5) 0.8451(5) 0.071 Uani 1 1 d .
H56A H 0.3909 0.9147 0.8233 0.085 Uiso 1 1 calc R
H56B H 0.4558 0.9685 0.8306 0.085 Uiso 1 1 calc R
C57 C 0.3545(8) 0.9841(6) 0.8394(7) 0.098 Uani 1 1 d .
H57A H 0.3153 0.9690 0.8521 0.147 Uiso 1 1 calc R
H57B H 0.3275 0.9788 0.8011 0.147 Uiso 1 1 calc R
H57C H 0.3809 1.0234 0.8612 0.147 Uiso 1 1 calc R
C58 C 0.6918(6) 0.8055(4) 0.6728(5) 0.063 Uani 1 1 d .
H58A H 0.7113 0.8417 0.7026 0.076 Uiso 1 1 calc R
H58B H 0.7378 0.7927 0.6741 0.076 Uiso 1 1 calc R
C59 C 0.6550(8) 0.8112(5) 0.6182(5) 0.077 Uani 1 1 d .
H59A H 0.6084 0.8234 0.6165 0.092 Uiso 1 1 calc R
H59B H 0.6364 0.7752 0.5883 0.092 Uiso 1 1 calc R
C60 C 0.7171(10) 0.8535(6) 0.6105(6) 0.098 Uani 1 1 d .
H60A H 0.7668 0.8443 0.6177 0.117 Uiso 1 1 calc R
H60B H 0.7299 0.8905 0.6374 0.117 Uiso 1 1 calc R
C61 C 0.6855(13) 0.8545(8) 0.5511(8) 0.148 Uani 1 1 d .
H61A H 0.6710 0.8175 0.5236 0.177 Uiso 1 1 calc R
H61B H 0.6376 0.8660 0.5441 0.177 Uiso 1 1 calc R
C62 C 0.751(2) 0.8949(11) 0.5473(12) 0.256 Uani 1 1 d .
H62A H 0.7998 0.8840 0.5545 0.308 Uiso 1 1 calc R
H62B H 0.7653 0.9323 0.5738 0.308 Uiso 1 1 calc R
C63 C 0.716(4) 0.8929(13) 0.4860(13) 0.541 Uani 1 1 d .
H63A H 0.7561 0.8908 0.4708 0.811 Uiso 1 1 calc R
H63B H 0.7023 0.9260 0.4862 0.811 Uiso 1 1 calc R
H63C H 0.6683 0.8606 0.4637 0.811 Uiso 1 1 calc R
C64 C 0.7082(6) 0.6071(4) 0.5995(4) 0.054 Uani 1 1 d .
H64A H 0.7661 0.6231 0.6102 0.064 Uiso 1 1 calc R
H64B H 0.6998 0.5805 0.6170 0.064 Uiso 1 1 calc R
C65 C 0.6646(7) 0.5781(5) 0.5367(4) 0.064 Uani 1 1 d .
H65A H 0.6072 0.5607 0.5267 0.077 Uiso 1 1 calc R
H65B H 0.6699 0.6057 0.5200 0.077 Uiso 1 1 calc R
C66 C 0.6983(7) 0.5344(5) 0.5141(5) 0.069 Uani 1 1 d .
H66A H 0.6940 0.5071 0.5313 0.083 Uiso 1 1 calc R
H66B H 0.7553 0.5518 0.5231 0.083 Uiso 1 1 calc R
C67 C 0.6515(7) 0.5050(5) 0.4506(4) 0.063 Uani 1 1 d .
H67A H 0.6482 0.5334 0.4348 0.076 Uiso 1 1 calc R
H67B H 0.6829 0.4844 0.4363 0.076 Uiso 1 1 calc R
C68 C 0.5666(8) 0.4652(5) 0.4306(5) 0.077 Uani 1 1 d .
H68A H 0.5341 0.4859 0.4432 0.093 Uiso 1 1 calc R
H68B H 0.5692 0.4373 0.4471 0.093 Uiso 1 1 calc R
C69 C 0.5244(8) 0.4354(6) 0.3672(5) 0.085 Uani 1 1 d .
H69A H 0.5278 0.4625 0.3503 0.128 Uiso 1 1 calc R
H69B H 0.4683 0.4153 0.3568 0.128 Uiso 1 1 calc R
H69C H 0.5506 0.4097 0.3550 0.128 Uiso 1 1 calc R
C70 C 0.9615(7) 0.4929(4) 0.6777(4) 0.060 Uani 1 1 d .
H70A H 0.9086 0.4890 0.6790 0.072 Uiso 1 1 calc R
H70B H 0.9866 0.5314 0.6833 0.072 Uiso 1 1 calc R
C71 C 0.9513(7) 0.4539(5) 0.6209(5) 0.066 Uani 1 1 d .
H71A H 1.0044 0.4566 0.6203 0.079 Uiso 1 1 calc R
H71B H 0.9243 0.4155 0.6148 0.079 Uiso 1 1 calc R
C72 C 0.9018(7) 0.4692(5) 0.5747(4) 0.067 Uani 1 1 d .
H72A H 0.8522 0.4719 0.5788 0.080 Uiso 1 1 calc R
H72B H 0.9326 0.5055 0.5779 0.080 Uiso 1 1 calc R
C73 C 0.8807(8) 0.4271(6) 0.5187(5) 0.081 Uani 1 1 d .
H73A H 0.8484 0.3912 0.5156 0.098 Uiso 1 1 calc R
H73B H 0.9305 0.4231 0.5158 0.098 Uiso 1 1 calc R
C74 C 0.8346(10) 0.4406(6) 0.4706(6) 0.100 Uani 1 1 d .
H74A H 0.8085 0.4066 0.4375 0.120 Uiso 1 1 calc R
H74B H 0.7922 0.4535 0.4779 0.120 Uiso 1 1 calc R
C75 C 0.8838(14) 0.4815(10) 0.4602(10) 0.192 Uani 1 1 d .
H75A H 0.9065 0.5162 0.4916 0.288 Uiso 1 1 calc R
H75B H 0.8515 0.4867 0.4280 0.288 Uiso 1 1 calc R
H75C H 0.9270 0.4696 0.4540 0.288 Uiso 1 1 calc R
C76 C 1.1971(5) 0.4983(4) 0.9171(4) 0.053 Uani 1 1 d .
H76A H 1.2240 0.5385 0.9346 0.064 Uiso 1 1 calc R
H76B H 1.1623 0.4876 0.9351 0.064 Uiso 1 1 calc R
C77 C 1.2601(5) 0.4687(4) 0.9233(4) 0.050 Uani 1 1 d .
H77A H 1.2333 0.4288 0.9030 0.060 Uiso 1 1 calc R
H77B H 1.2974 0.4817 0.9077 0.060 Uiso 1 1 calc R
C78 C 1.3072(6) 0.4805(4) 0.9841(5) 0.060 Uani 1 1 d .
H78A H 1.2696 0.4672 0.9993 0.072 Uiso 1 1 calc R
H78B H 1.3327 0.5206 1.0041 0.072 Uiso 1 1 calc R
C79 C 1.3733(6) 0.4522(5) 0.9930(5) 0.067 Uani 1 1 d .
H79A H 1.3483 0.4122 0.9720 0.081 Uiso 1 1 calc R
H79B H 1.4124 0.4665 0.9794 0.081 Uiso 1 1 calc R
C80 C 1.4157(7) 0.4626(5) 1.0525(5) 0.071 Uani 1 1 d .
H80A H 1.3766 0.4476 1.0659 0.085 Uiso 1 1 calc R
H80B H 1.4396 0.5026 1.0735 0.085 Uiso 1 1 calc R
C81 C 1.4835(7) 0.4356(5) 1.0626(6) 0.085 Uani 1 1 d .
H81A H 1.4593 0.3956 1.0457 0.127 Uiso 1 1 calc R
H81B H 1.5133 0.4465 1.1017 0.127 Uiso 1 1 calc R
H81C H 1.5197 0.4478 1.0465 0.127 Uiso 1 1 calc R
C82 C 1.5091(8) 0.7206(7) 1.1043(11) 0.216 Uani 1 1 d .
H82A H 1.5034 0.7341 1.0744 0.260 Uiso 1 1 calc R
H82B H 1.5393 0.7523 1.1393 0.260 Uiso 1 1 calc R
C83 C 1.5599(10) 0.6725(8) 1.0994(8) 0.135 Uani 1 1 d .
H83A H 1.5238 0.6365 1.0709 0.162 Uiso 1 1 calc R
H83B H 1.6058 0.6852 1.0906 0.162 Uiso 1 1 calc R
C84 C 1.5862(7) 0.6689(5) 1.1519(5) 0.073 Uani 1 1 d .
H84A H 1.5388 0.6577 1.1597 0.088 Uiso 1 1 calc R
H84B H 1.6199 0.7060 1.1792 0.088 Uiso 1 1 calc R
C85 C 1.6333(8) 0.6294(8) 1.1599(9) 0.182 Uani 1 1 d D
H85A H 1.6769 0.6384 1.1480 0.219 Uiso 1 1 calc R
H85B H 1.5972 0.5921 1.1343 0.219 Uiso 1 1 calc R
C86 C 1.6716(8) 0.6260(8) 1.2175(9) 0.213 Uani 1 1 d D
H86A H 1.7109 0.6620 1.2438 0.256 Uiso 1 1 calc R
H86B H 1.6296 0.6165 1.2307 0.256 Uiso 1 1 calc R
C87 C 1.7111(8) 0.5841(5) 1.2135(6) 0.088 Uani 1 1 d .
H87A H 1.6735 0.5494 1.1846 0.131 Uiso 1 1 calc R
H87B H 1.7288 0.5790 1.2482 0.131 Uiso 1 1 calc R
H87C H 1.7572 0.5960 1.2053 0.131 Uiso 1 1 calc R
C88 C 1.3363(8) 0.6025(5) 0.9105(4) 0.366 Uani 1 1 d DU
H88A H 1.3402 0.5652 0.9009 0.439 Uiso 1 1 calc R
H88B H 1.2792 0.5987 0.8996 0.439 Uiso 1 1 calc R
C89 C 1.3702(8) 0.6319(6) 0.8769(7) 0.227 Uani 1 1 d D
H89A H 1.4286 0.6396 0.8907 0.272 Uiso 1 1 calc R
H89B H 1.3607 0.6674 0.8831 0.272 Uiso 1 1 calc R
C90 C 1.3306(9) 0.5960(6) 0.8114(7) 0.144 Uani 1 1 d D
H90A H 1.3644 0.6151 0.7968 0.173 Uiso 1 1 calc R
H90B H 1.3408 0.5609 0.8078 0.173 Uiso 1 1 calc R
C91 C 1.2420(8) 0.5796(11) 0.7686(6) 0.184 Uani 1 1 d D
H91A H 1.2271 0.6132 0.7743 0.221 Uiso 1 1 calc R
H91B H 1.2072 0.5544 0.7780 0.221 Uiso 1 1 calc R
C92 C 1.2203(11) 0.5514(8) 0.7048(6) 0.132 Uani 1 1 d D
H92A H 1.1898 0.5121 0.6928 0.159 Uiso 1 1 calc R
H92B H 1.1842 0.5679 0.6855 0.159 Uiso 1 1 calc R
C93 C 1.3204(12) 0.951(2) 1.3024(8) 0.461 Uani 1 1 d DU
H93A H 1.3396 0.9824 1.2930 0.553 Uiso 1 1 calc R
H93B H 1.3024 0.9189 1.2682 0.553 Uiso 1 1 calc R
C95 C 1.0356(8) 1.0414(6) 1.2215(5) 0.087 Uani 1 1 d .
H95A H 1.0521 1.0578 1.1977 0.105 Uiso 1 1 calc R
H95B H 0.9858 1.0100 1.1987 0.105 Uiso 1 1 calc R
C96 C 1.0225(11) 1.0840(9) 1.2642(6) 0.144 Uani 1 1 d .
H96A H 1.0717 1.1162 1.2847 0.172 Uiso 1 1 calc R
H96B H 1.0125 1.0682 1.2903 0.172 Uiso 1 1 calc R
C97 C 0.9527(11) 1.1031(7) 1.2399(6) 0.110 Uani 1 1 d .
H97A H 0.9706 1.1300 1.2248 0.132 Uiso 1 1 calc R
H97B H 0.9093 1.0712 1.2093 0.132 Uiso 1 1 calc R
C98 C 0.9201(12) 1.1280(10) 1.2780(9) 0.158 Uani 1 1 d .
H98A H 0.9646 1.1595 1.3082 0.190 Uiso 1 1 calc R
H98B H 0.8817 1.1433 1.2589 0.190 Uiso 1 1 calc R
C99 C 0.885(2) 1.1002(18) 1.300(2) 0.408 Uani 1 1 d .
H99A H 0.8735 1.0617 1.2773 0.489 Uiso 1 1 calc R
H99B H 0.9280 1.1074 1.3351 0.489 Uiso 1 1 calc R
C1A C 0.8236(19) 1.0985(13) 1.3116(14) 0.276 Uani 1 1 d .
H1A1 H 0.8166 1.0715 1.3283 0.414 Uiso 1 1 calc R
H1A2 H 0.7761 1.0880 1.2783 0.414 Uiso 1 1 calc R
H1A3 H 0.8315 1.1346 1.3370 0.414 Uiso 1 1 calc R
C2A C 0.8135(6) 1.0392(4) 1.0034(5) 0.058 Uani 1 1 d .
H2A1 H 0.8031 1.0094 1.0170 0.069 Uiso 1 1 calc R
H2A2 H 0.8719 1.0573 1.0182 0.069 Uiso 1 1 calc R
C3A C 0.7732(5) 1.0814(4) 1.0218(4) 0.050 Uani 1 1 d .
H3A1 H 0.7892 1.1129 1.0115 0.060 Uiso 1 1 calc R
H3A2 H 0.7147 1.0642 1.0025 0.060 Uiso 1 1 calc R
C4A C 0.7959(6) 1.1024(4) 1.0836(4) 0.047 Uani 1 1 d .
H4A1 H 0.8539 1.1223 1.1029 0.056 Uiso 1 1 calc R
H4A2 H 0.7839 1.0707 1.0944 0.056 Uiso 1 1 calc R
C5A C 0.7501(6) 1.1413(4) 1.1012(4) 0.052 Uani 1 1 d .
H5A1 H 0.7623 1.1730 1.0905 0.063 Uiso 1 1 calc R
H5A2 H 0.6921 1.1214 1.0817 0.063 Uiso 1 1 calc R
C6A C 0.7718(6) 1.1623(4) 1.1626(4) 0.054 Uani 1 1 d .
H6A1 H 0.8299 1.1814 1.1822 0.065 Uiso 1 1 calc R
H6A2 H 0.7583 1.1307 1.1732 0.065 Uiso 1 1 calc R
C7A C 0.7272(7) 1.2024(5) 1.1803(5) 0.077 Uani 1 1 d .
H7A1 H 0.7417 1.2345 1.1710 0.115 Uiso 1 1 calc R
H7A2 H 0.7425 1.2143 1.2196 0.115 Uiso 1 1 calc R
H7A3 H 0.6696 1.1836 1.1613 0.115 Uiso 1 1 calc R
C8A C 0.6326(7) 0.8908(5) 0.8024(5) 0.078 Uani 1 1 d .
H8A1 H 0.6329 0.8531 0.7869 0.093 Uiso 1 1 calc R
H8A2 H 0.6371 0.8980 0.8401 0.093 Uiso 1 1 calc R
C9A C 0.5520(9) 0.8949(6) 0.7683(6) 0.116 Uani 1 1 d .
H9A1 H 0.5094 0.8708 0.7731 0.140 Uiso 1 1 calc R
H9A2 H 0.5531 0.9329 0.7846 0.140 Uiso 1 1 calc R
C10A C 0.5296(10) 0.8824(7) 0.7140(6) 0.129 Uani 1 1 d .
H10C H 0.5290 0.8447 0.6970 0.155 Uiso 1 1 calc R
H10D H 0.5700 0.9075 0.7083 0.155 Uiso 1 1 calc R
C11A C 0.4444(12) 0.8864(11) 0.6837(8) 0.200 Uani 1 1 d .
H11C H 0.4030 0.8532 0.6781 0.240 Uiso 1 1 calc R
H11D H 0.4382 0.9183 0.7080 0.240 Uiso 1 1 calc R
C12A C 0.4307(14) 0.8913(18) 0.636(2) 0.505 Uani 1 1 d U
H12D H 0.4227 0.8562 0.6084 0.606 Uiso 1 1 calc R
H12E H 0.4765 0.9198 0.6391 0.606 Uiso 1 1 calc R
C13A C 0.3480(17) 0.909(2) 0.619(2) 0.551 Uani 1 1 d U
H13C H 0.3072 0.8812 0.5850 0.827 Uiso 1 1 calc R
H13D H 0.3607 0.9445 0.6155 0.827 Uiso 1 1 calc R
H13E H 0.3279 0.9120 0.6480 0.827 Uiso 1 1 calc R
C14A C 0.8622(7) 0.7421(5) 0.6127(4) 0.062 Uani 1 1 d .
H14C H 0.8171 0.7284 0.6218 0.075 Uiso 1 1 calc R
H14D H 0.8954 0.7793 0.6401 0.075 Uiso 1 1 calc R
C15A C 0.8308(7) 0.7441(5) 0.5556(5) 0.075 Uani 1 1 d .
H15C H 0.8071 0.7061 0.5283 0.090 Uiso 1 1 calc R
H15D H 0.7879 0.7605 0.5521 0.090 Uiso 1 1 calc R
C16A C 0.8946(9) 0.7767(6) 0.5425(5) 0.087 Uani 1 1 d .
H16C H 0.9368 0.7597 0.5453 0.105 Uiso 1 1 calc R
H16D H 0.9192 0.8143 0.5705 0.105 Uiso 1 1 calc R
C17A C 0.8638(10) 0.7804(6) 0.4858(5) 0.096 Uani 1 1 d .
H17C H 0.8349 0.7428 0.4582 0.115 Uiso 1 1 calc R
H17D H 0.8251 0.8004 0.4843 0.115 Uiso 1 1 calc R
C18A C 0.9283(13) 0.8086(8) 0.4704(9) 0.155 Uani 1 1 d .
H18D H 0.9588 0.8454 0.4995 0.186 Uiso 1 1 calc R
H18E H 0.9656 0.7876 0.4710 0.186 Uiso 1 1 calc R
C19A C 0.9034(18) 0.8159(12) 0.4171(10) 0.226 Uani 1 1 d .
H19C H 0.8634 0.7819 0.3884 0.339 Uiso 1 1 calc R
H19D H 0.9499 0.8251 0.4084 0.339 Uiso 1 1 calc R
H19E H 0.8807 0.8456 0.4195 0.339 Uiso 1 1 calc R
C20A C 1.1472(7) 0.6719(5) 0.6668(5) 0.076 Uani 1 1 d .
H20C H 1.1763 0.6828 0.7064 0.091 Uiso 1 1 calc R
H20D H 1.1711 0.6474 0.6485 0.091 Uiso 1 1 calc R
C21A C 1.1609(8) 0.7230(5) 0.6533(6) 0.087 Uani 1 1 d .
H21C H 1.1332 0.7463 0.6687 0.105 Uiso 1 1 calc R
H21D H 1.2185 0.7440 0.6708 0.105 Uiso 1 1 calc R
C22A C 1.1313(9) 0.7102(6) 0.5927(6) 0.088 Uani 1 1 d .
H22C H 1.0728 0.6919 0.5757 0.106 Uiso 1 1 calc R
H22D H 1.1554 0.6843 0.5768 0.106 Uiso 1 1 calc R
C23A C 1.1521(13) 0.7635(8) 0.5787(9) 0.146 Uani 1 1 d .
H23C H 1.1184 0.7857 0.5865 0.175 Uiso 1 1 calc R
H23D H 1.2086 0.7862 0.6013 0.175 Uiso 1 1 calc R
C24A C 1.1363(15) 0.7450(10) 0.5167(9) 0.216 Uani 1 1 d D
H24D H 1.0796 0.7226 0.4943 0.259 Uiso 1 1 calc R
H24E H 1.1692 0.7220 0.5090 0.259 Uiso 1 1 calc R
C25A C 1.1578(18) 0.7970(11) 0.5009(13) 0.294 Uani 1 1 d D
H25A H 1.1447 0.7848 0.4619 0.440 Uiso 1 1 calc R
H25B H 1.2148 0.8176 0.5211 0.440 Uiso 1 1 calc R
H25G H 1.1271 0.8205 0.5102 0.440 Uiso 1 1 calc R
C26A C 0.7305(5) 0.4546(3) 0.6873(3) 0.042 Uani 1 1 d .
C27A C 0.6717(5) 0.4810(4) 0.6720(4) 0.046 Uani 1 1 d .
C28A C 0.6636(5) 0.5225(4) 0.7113(3) 0.041 Uani 1 1 d .
H28C H 0.6274 0.5412 0.7010 0.049 Uiso 1 1 calc R
C29A C 0.7109(5) 0.5356(3) 0.7665(3) 0.037 Uani 1 1 d .
C30A C 0.7673(5) 0.5096(3) 0.7838(3) 0.036 Uani 1 1 d .
C31A C 0.7780(5) 0.4694(4) 0.7436(3) 0.044 Uani 1 1 d .
H31C H 0.8166 0.4525 0.7543 0.052 Uiso 1 1 calc R
C32A C 0.7168(5) 0.5761(3) 0.8177(3) 0.037 Uani 1 1 d .
C33A C 0.6676(5) 0.6393(3) 0.8646(3) 0.037 Uani 1 1 d .
C34A C 0.6104(5) 0.6708(4) 0.8665(4) 0.040 Uani 1 1 d .
C35A C 0.5535(5) 0.6794(4) 0.8250(4) 0.046 Uani 1 1 d .
H35A H 0.5433 0.6615 0.7879 0.055 Uiso 1 1 calc R
C36A C 0.5122(5) 0.7150(4) 0.8398(4) 0.043 Uani 1 1 d .
C37A C 0.5252(5) 0.7399(3) 0.8962(4) 0.040 Uani 1 1 d .
C38A C 0.5831(5) 0.7312(4) 0.9374(4) 0.041 Uani 1 1 d .
H38C H 0.5926 0.7478 0.9745 0.050 Uiso 1 1 calc R
C39A C 0.6262(5) 0.6969(4) 0.9214(4) 0.043 Uani 1 1 d .
C40A C 0.6926(4) 0.6824(3) 0.9542(4) 0.037 Uani 1 1 d .
C41A C 0.7803(5) 0.6855(3) 1.0386(3) 0.035 Uani 1 1 d .
C42A C 0.8075(5) 0.7007(3) 1.0979(3) 0.036 Uani 1 1 d .
C43A C 0.7878(5) 0.7363(4) 1.1370(4) 0.041 Uani 1 1 d .
H43C H 0.7504 0.7540 1.1261 0.049 Uiso 1 1 calc R
C44A C 0.8260(5) 0.7437(4) 1.1916(4) 0.045 Uani 1 1 d .
C45A C 0.8806(5) 0.7150(4) 1.2088(4) 0.042 Uani 1 1 d .
C46A C 0.9000(5) 0.6804(4) 1.1689(3) 0.042 Uani 1 1 d .
H46D H 0.9362 0.6617 1.1791 0.050 Uiso 1 1 calc R
C47A C 0.8644(5) 0.6749(3) 1.1147(4) 0.037 Uani 1 1 d .
C48A C 0.8710(5) 0.6429(3) 1.0647(3) 0.036 Uani 1 1 d .
C49A C 0.9204(4) 0.5803(3) 1.0181(3) 0.034 Uani 1 1 d .
C50A C 0.9656(4) 0.5398(3) 1.0151(3) 0.030 Uani 1 1 d .
C51A C 0.9478(4) 0.5108(3) 0.9585(3) 0.029 Uani 1 1 d .
C52A C 0.8927(5) 0.5338(3) 0.9264(3) 0.032 Uani 1 1 d .
C53A C 0.9820(4) 0.4713(3) 0.9425(3) 0.031 Uani 1 1 d .
H53C H 0.9710 0.4527 0.9054 0.037 Uiso 1 1 calc R
C54A C 0.8053(5) 0.5326(3) 0.8430(4) 0.038 Uani 1 1 d .
C55A C 1.0397(4) 0.5980(3) 0.8921(4) 0.037 Uani 1 1 d .
C56A C 1.0854(5) 0.5628(4) 0.8943(4) 0.042 Uani 1 1 d .
H56C H 1.1192 0.5639 0.9283 0.050 Uiso 1 1 calc R
C57A C 1.0802(4) 0.5262(3) 0.8456(4) 0.040 Uani 1 1 d .
C58A C 1.0284(5) 0.5248(3) 0.7930(3) 0.037 Uani 1 1 d .
C59A C 0.9827(5) 0.5602(4) 0.7916(4) 0.041 Uani 1 1 d .
H59C H 0.9487 0.5597 0.7579 0.049 Uiso 1 1 calc R
C60A C 0.9886(4) 0.5959(3) 0.8406(3) 0.033 Uani 1 1 d .
C61A C 0.9458(5) 0.6347(3) 0.8528(3) 0.035 Uani 1 1 d .
C62A C 0.8493(4) 0.6770(3) 0.8243(3) 0.034 Uani 1 1 d .
C63A C 0.7894(5) 0.6857(3) 0.7802(3) 0.034 Uani 1 1 d .
C64A C 0.7637(5) 0.6652(3) 0.7243(4) 0.042 Uani 1 1 d .
H64C H 0.7829 0.6390 0.7066 0.051 Uiso 1 1 calc R
C65A C 0.7078(5) 0.6847(4) 0.6942(4) 0.045 Uani 1 1 d .
C66A C 0.6809(5) 0.7267(4) 0.7222(4) 0.043 Uani 1 1 d .
C67A C 0.7061(5) 0.7452(3) 0.7783(3) 0.038 Uani 1 1 d .
H67C H 0.6864 0.7709 0.7962 0.045 Uiso 1 1 calc R
C68A C 0.7615(5) 0.7255(3) 0.8087(3) 0.033 Uani 1 1 d .
C69A C 0.8015(4) 0.7384(3) 0.8677(3) 0.030 Uani 1 1 d .
C70A C 0.8264(4) 0.7853(3) 0.9595(3) 0.029 Uani 1 1 d .
C71A C 0.8126(5) 0.8236(3) 1.0016(3) 0.037 Uani 1 1 d .
C72A C 0.7613(5) 0.8554(3) 0.9993(3) 0.038 Uani 1 1 d .
H72C H 0.7276 0.8543 0.9652 0.046 Uiso 1 1 calc R
C73A C 0.7606(5) 0.8884(3) 1.0474(4) 0.045 Uani 1 1 d .
C74A C 0.8135(6) 0.8906(4) 1.0996(4) 0.051 Uani 1 1 d .
C75A C 0.8650(5) 0.8596(4) 1.1022(4) 0.045 Uani 1 1 d .
H75D H 0.8998 0.8613 1.1361 0.054 Uiso 1 1 calc R
C76A C 0.8638(5) 0.8252(3) 1.0522(3) 0.037 Uani 1 1 d .
C77A C 0.9084(5) 0.7883(3) 1.0400(4) 0.039 Uani 1 1 d .
C78A C 1.0053(5) 0.7453(3) 1.0686(3) 0.035 Uani 1 1 d .
C79A C 1.0636(5) 0.7354(3) 1.1114(3) 0.039 Uani 1 1 d .
C80A C 1.0870(5) 0.7553(4) 1.1681(4) 0.048 Uani 1 1 d .
H80C H 1.0658 0.7807 1.1848 0.058 Uiso 1 1 calc R
C81A C 1.1422(6) 0.7372(5) 1.1997(4) 0.060 Uani 1 1 d .
C82A C 1.1731(6) 0.6963(5) 1.1720(4) 0.059 Uani 1 1 d .
C83A C 1.1495(5) 0.6780(4) 1.1161(4) 0.044 Uani 1 1 d .
H83C H 1.1707 0.6531 1.0987 0.053 Uiso 1 1 calc R
C84A C 1.0930(5) 0.6970(3) 1.0849(4) 0.040 Uani 1 1 d .
C85A C 1.0544(4) 0.6850(3) 1.0263(3) 0.032 Uani 1 1 d .
C86A C 1.0282(5) 0.6367(3) 0.9340(3) 0.032 Uani 1 1 d .
C87A C 1.1900(5) 0.7819(4) 1.0276(4) 0.048 Uani 1 1 d .
C88A C 1.2447(5) 0.7496(4) 1.0260(4) 0.051 Uani 1 1 d .
C89A C 1.3036(6) 0.7403(4) 1.0673(5) 0.063 Uani 1 1 d .
H89C H 1.3153 0.7576 1.1048 0.076 Uiso 1 1 calc R
C90A C 1.3432(5) 0.7044(4) 1.0496(5) 0.064 Uani 1 1 d .
C91A C 1.3275(5) 0.6790(4) 0.9928(5) 0.062 Uani 1 1 d .
C92A C 1.2710(5) 0.6898(4) 0.9539(5) 0.056 Uani 1 1 d .
H92C H 1.2609 0.6740 0.9166 0.067 Uiso 1 1 calc R
C93A C 1.2297(5) 0.7236(4) 0.9701(4) 0.052 Uani 1 1 d .
C94A C 1.1625(5) 0.7385(4) 0.9385(4) 0.044 Uani 1 1 d .
C95A C 1.0723(5) 0.7357(4) 0.8529(4) 0.045 Uani 1 1 d .
C96A C 1.0440(5) 0.7189(4) 0.7938(4) 0.043 Uani 1 1 d .
C97A C 1.0601(6) 0.6845(4) 0.7537(4) 0.051 Uani 1 1 d .
H97C H 1.0966 0.6657 0.7631 0.061 Uiso 1 1 calc R
C98A C 1.0219(6) 0.6783(4) 0.7000(4) 0.053 Uani 1 1 d .
C99A C 0.9644(6) 0.7056(4) 0.6848(5) 0.055 Uani 1 1 d .
C1D C 0.9482(6) 0.7394(4) 0.7237(4) 0.050 Uani 1 1 d .
H1D H 0.9117 0.7580 0.7141 0.061 Uiso 1 1 calc R
C1B C 0.9874(5) 0.7458(3) 0.7786(4) 0.040 Uani 1 1 d .
C2B C 0.9840(5) 0.7789(3) 0.8299(4) 0.043 Uani 1 1 d .
C3B C 0.9379(5) 0.8444(4) 0.8781(4) 0.042 Uani 1 1 d .
C4B C 0.8924(5) 0.8830(3) 0.8810(4) 0.042 Uani 1 1 d .
C5B C 0.8355(5) 0.8927(4) 0.8403(4) 0.048 Uani 1 1 d .
H5B1 H 0.8219 0.8734 0.8029 0.057 Uiso 1 1 calc R
C6B C 0.7995(6) 0.9319(4) 0.8565(4) 0.048 Uani 1 1 d .
C7B C 0.8208(5) 0.9618(3) 0.9125(4) 0.044 Uani 1 1 d .
C8B C 0.8776(5) 0.9521(3) 0.9532(4) 0.043 Uani 1 1 d .
H8B1 H 0.8923 0.9719 0.9907 0.052 Uiso 1 1 calc R
C9B C 0.9117(5) 0.9120(3) 0.9364(4) 0.041 Uani 1 1 d .
C10B C 0.9670(5) 0.8891(3) 0.9674(4) 0.040 Uani 1 1 d .
C11B C 1.0544(5) 0.8900(3) 1.0521(4) 0.044 Uani 1 1 d .
C12B C 1.0902(5) 0.9122(4) 1.1108(4) 0.048 Uani 1 1 d .
C13B C 1.0791(6) 0.9530(4) 1.1500(4) 0.059 Uani 1 1 d .
H13F H 1.0423 0.9712 1.1392 0.070 Uiso 1 1 calc R
C14B C 1.1242(6) 0.9656(5) 1.2052(5) 0.074 Uani 1 1 d .
C15B C 1.1789(7) 0.9382(6) 1.2223(5) 0.078 Uani 1 1 d .
C16B C 1.1910(6) 0.8981(4) 1.1831(4) 0.058 Uani 1 1 d .
H16E H 1.2283 0.8804 1.1941 0.069 Uiso 1 1 calc R
C17B C 1.1470(5) 0.8853(4) 1.1281(4) 0.048 Uani 1 1 d .
C18B C 1.1420(5) 0.8458(4) 1.0763(4) 0.048 Uani 1 1 d .
C19B C 0.5453(19) 0.8521(13) 1.2961(15) 1.149 Uani 1 1 d DU
H19F H 0.5399 0.8284 1.3165 1.724 Uiso 1 1 calc R
H19G H 0.5179 0.8301 1.2571 1.724 Uiso 1 1 calc R
H19H H 0.5214 0.8804 1.3056 1.724 Uiso 1 1 calc R
C20B C 1.4408(13) 0.8987(5) 1.2950(14) 1.073 Uani 1 1 d D
H20E H 1.4533 0.9113 1.2678 1.287 Uiso 1 1 calc R
H20F H 1.4868 0.8904 1.3164 1.287 Uiso 1 1 calc R
C21B C 1.4177(19) 0.9454(7) 1.3353(10) 1.130 Uani 1 1 d D
H21E H 1.4589 0.9816 1.3487 1.356 Uiso 1 1 calc R
H21F H 1.4191 0.9361 1.3672 1.356 Uiso 1 1 calc R
C22B C 0.938(3) 0.9954(14) 1.4013(16) 0.476 Uani 1 1 d D
H22E H 0.9368 0.9670 1.4173 0.571 Uiso 1 1 calc R
H22F H 0.8900 0.9820 1.3672 0.571 Uiso 1 1 calc R
C23B C 1.3611(8) 0.8463(5) 1.2664(7) 0.132 Uani 1 1 d D
H23E H 1.3394 0.8347 1.2263 0.159 Uiso 1 1 calc R
H23F H 1.3198 0.8541 1.2792 0.159 Uiso 1 1 calc R
C24B C 1.2852(14) 0.5546(11) 0.6869(9) 0.240 Uani 1 1 d .
H24F H 1.3318 0.5538 0.7149 0.360 Uiso 1 1 calc R
H24G H 1.2986 0.5887 0.6808 0.360 Uiso 1 1 calc R
H24H H 1.2687 0.5233 0.6530 0.360 Uiso 1 1 calc R
C25B C 0.943(7) 1.0528(19) 1.444(5) 2.119 Uani 1 1 d DU
H25C H 0.9087 1.0450 1.4628 3.178 Uiso 1 1 calc R
H25D H 0.9248 1.0755 1.4240 3.178 Uiso 1 1 calc R
H25E H 0.9980 1.0724 1.4705 3.178 Uiso 1 1 calc R
C26B C 1.2475(13) 0.9711(10) 1.5268(8) 1.163 Uani 1 1 d DU
H26C H 1.2945 0.9679 1.5523 1.745 Uiso 1 1 calc R
H26D H 1.2011 0.9577 1.5342 1.745 Uiso 1 1 calc R
H26E H 1.2567 1.0096 1.5313 1.745 Uiso 1 1 calc R
C1C C 1.3926(17) 0.7982(8) 1.2861(10) 0.710 Uani 1 1 d D
H1C1 H 1.4365 0.8121 1.3226 0.852 Uiso 1 1 calc R
H1C2 H 1.3499 0.7653 1.2798 0.852 Uiso 1 1 calc R
C2C C 1.4200(8) 0.7950(6) 1.2362(6) 0.167 Uani 1 1 d D
H2C1 H 1.3819 0.7632 1.2037 0.251 Uiso 1 1 calc R
H2C2 H 1.4731 0.7913 1.2461 0.251 Uiso 1 1 calc R
H2C3 H 1.4216 0.8285 1.2287 0.251 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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
N3 Eu1 N7 113.4(3) . .
N3 Eu1 N5 71.5(3) . .
N7 Eu1 N5 72.9(2) . .
N3 Eu1 N9 73.0(2) . .
N7 Eu1 N9 72.1(2) . .
N5 Eu1 N9 113.0(2) . .
N3 Eu1 N1 87.9(2) . .
N7 Eu1 N1 142.7(2) . .
N5 Eu1 N1 144.4(2) . .
N9 Eu1 N1 86.8(2) . .
N3 Eu1 N13 141.7(2) . .
N7 Eu1 N13 86.1(2) . .
N5 Eu1 N13 84.6(2) . .
N9 Eu1 N13 145.3(2) . .
N1 Eu1 N13 95.44(19) . .
N3 Eu1 N15 146.5(2) . .
N7 Eu1 N15 84.8(2) . .
N5 Eu1 N15 142.0(2) . .
N9 Eu1 N15 87.7(2) . .
N1 Eu1 N15 63.4(2) . .
N13 Eu1 N15 63.12(19) . .
N3 Eu1 N11 85.6(2) . .
N7 Eu1 N11 143.7(2) . .
N5 Eu1 N11 85.6(2) . .
N9 Eu1 N11 144.1(2) . .
N1 Eu1 N11 63.52(19) . .
N13 Eu1 N11 62.6(2) . .
N15 Eu1 N11 95.66(19) . .
N3 Eu1 Eu2 123.86(18) . .
N7 Eu1 Eu2 122.68(18) . .
N5 Eu1 Eu2 121.64(16) . .
N9 Eu1 Eu2 125.33(17) . .
N1 Eu1 Eu2 48.24(14) . .
N13 Eu1 Eu2 47.20(13) . .
N15 Eu1 Eu2 48.42(12) . .
N11 Eu1 Eu2 47.24(13) . .
N21 Eu2 N19 73.0(2) . .
N21 Eu2 N23 72.5(2) . .
N19 Eu2 N23 113.5(2) . .
N21 Eu2 N17 113.7(2) . .
N19 Eu2 N17 71.9(2) . .
N23 Eu2 N17 72.7(2) . .
N21 Eu2 N13 143.5(2) . .
N19 Eu2 N13 143.6(2) . .
N23 Eu2 N13 86.6(2) . .
N17 Eu2 N13 86.8(2) . .
N21 Eu2 N11 142.6(2) . .
N19 Eu2 N11 86.0(2) . .
N23 Eu2 N11 144.9(2) . .
N17 Eu2 N11 87.3(2) . .
N13 Eu2 N11 63.2(2) . .
N21 Eu2 N1 84.7(2) . .
N19 Eu2 N1 87.3(2) . .
N23 Eu2 N1 141.84(19) . .
N17 Eu2 N1 145.4(2) . .
N13 Eu2 N1 94.9(2) . .
N11 Eu2 N1 63.3(2) . .
N21 Eu2 N15 85.1(2) . .
N19 Eu2 N15 144.3(2) . .
N23 Eu2 N15 85.0(2) . .
N17 Eu2 N15 143.7(2) . .
N13 Eu2 N15 63.04(18) . .
N11 Eu2 N15 95.71(19) . .
N1 Eu2 N15 62.48(19) . .
N21 Eu2 Eu1 121.82(15) . .
N19 Eu2 Eu1 123.57(17) . .
N23 Eu2 Eu1 122.94(15) . .
N17 Eu2 Eu1 124.53(15) . .
N13 Eu2 Eu1 47.71(14) . .
N11 Eu2 Eu1 47.92(13) . .
N1 Eu2 Eu1 47.19(14) . .
N15 Eu2 Eu1 47.78(13) . .
C77A N1 C70A 105.7(6) . .
C77A N1 Eu1 116.4(5) . .
C70A N1 Eu1 115.1(5) . .
C77A N1 Eu2 116.6(5) . .
C70A N1 Eu2 118.0(5) . .
Eu1 N1 Eu2 84.57(19) . .
C10B N2 C11B 126.3(8) . .
C18B N3 C11B 107.2(8) . .
C18B N3 Eu1 122.1(6) . .
C11B N3 Eu1 122.5(5) . .
C18B N4 C87A 122.5(8) . .
C87A N5 C94A 108.4(7) . .
C87A N5 Eu1 122.2(6) . .
C94A N5 Eu1 120.9(6) . .
C94A N6 C95A 124.6(8) . .
C95A N7 C2B 107.5(8) . .
C95A N7 Eu1 122.4(5) . .
C2B N7 Eu1 122.4(6) . .
C3B N8 C2B 122.5(7) . .
C3B N9 C10B 108.7(7) . .
C3B N9 Eu1 123.0(6) . .
C10B N9 Eu1 122.1(5) . .
C78A N10 C77A 120.1(7) . .
C78A N11 C85A 106.7(6) . .
C78A N11 Eu2 115.3(5) . .
C85A N11 Eu2 115.0(5) . .
C78A N11 Eu1 115.9(5) . .
C85A N11 Eu1 118.4(5) . .
Eu2 N11 Eu1 84.84(18) . .
C85A N12 C86A 124.0(7) . .
C61A N13 C86A 106.3(6) . .
C61A N13 Eu2 115.4(5) . .
C86A N13 Eu2 113.1(4) . .
C61A N13 Eu1 117.3(5) . .
C86A N13 Eu1 118.9(5) . .
Eu2 N13 Eu1 85.09(18) . .
C61A N14 C62A 121.4(7) . .
C62A N15 C69A 108.0(6) . .
C62A N15 Eu1 116.1(5) . .
C69A N15 Eu1 114.0(5) . .
C62A N15 Eu2 115.9(5) . .
C69A N15 Eu2 117.8(5) . .
Eu1 N15 Eu2 83.80(17) . .
C69A N16 C70A 123.0(6) . .
C52A N17 C49A 111.2(6) . .
C52A N17 Eu2 121.8(5) . .
C49A N17 Eu2 121.2(5) . .
C49A N18 C48A 124.7(7) . .
C41A N19 C48A 107.6(7) . .
C41A N19 Eu2 120.7(5) . .
C48A N19 Eu2 124.0(5) . .
C40A N20 C41A 124.4(7) . .
C40A N21 C33A 109.0(6) . .
C40A N21 Eu2 121.6(5) . .
C33A N21 Eu2 121.5(5) . .
C33A N22 C32A 122.5(7) . .
C54A N23 C32A 109.2(7) . .
C54A N23 Eu2 123.1(5) . .
C32A N23 Eu2 121.1(5) . .
C52A N24 C54A 124.2(7) . .
C26A S1 C1 103.8(4) . .
C27A S2 C7 98.1(5) . .
C36A S3 C13 103.1(4) . .
C37A S4 C19 103.0(4) . .
C25 S5 C44A 97.4(8) . .
C45A S6 C29 104.9(4) . .
C35 S7 C81A 101.8(5) . .
C82A S8 C41 104.9(5) . .
C47 S9 C74A 98.8(6) . .
C73A S10 C52 103.8(4) . .
C66A S11 C58 100.3(4) . .
C65A S12 C64 104.0(4) . .
C58A S13 C70 102.5(4) . .
C57A S14 C76 101.7(4) . .
C90A S15 C82 102.2(6) . .
C88 S16 C91A 103.6(7) . .
C93 S17 C15B 105.7(9) . .
C14B S18 C95 104.3(6) . .
C7B S19 C2A 103.5(4) . .
C6B S20 C8A 99.1(5) . .
C99A S21 C14A 102.0(5) . .
C98A S22 C20A 99.2(5) . .
C2 C1 S1 107.0(6) . .
C3 C2 C1 113.1(9) . .
C2 C3 C4 114.8(11) . .
C3 C4 C5 108.6(13) . .
C6 C5 C4 129(3) . .
C8 C7 S2 117.8(10) . .
C7 C8 C9 111.6(13) . .
C8 C9 C10 112.7(14) . .
C11 C10 C9 108(2) . .
C10 C11 C12 111(2) . .
C14 C13 S3 109.3(7) . .
C13 C14 C15 112.0(9) . .
C16 C15 C14 113.7(10) . .
C15 C16 C17 112.4(12) . .
C18 C17 C16 113.2(12) . .
C20 C19 S4 108.8(6) . .
C21 C20 C19 112.1(7) . .
C20 C21 C22 114.0(8) . .
C23 C22 C21 113.4(8) . .
C22 C23 C24 112.8(10) . .
C26 C25 S5 123.1(14) . .
C25 C26 C27 124.2(17) . .
C28 C27 C26 128(2) . .
C22B C28 C27 88.6(19) . .
C30 C29 S6 106.9(7) . .
C31 C30 C29 113.7(9) . .
C30 C31 C32 113.4(10) . .
C31 C32 C33 109.4(13) . .
C34 C33 C32 106(2) . .
C36 C35 S7 109.7(7) . .
C37 C36 C35 113.7(10) . .
C36 C37 C38 119.8(17) . .
C37 C38 C39 105.7(9) . .
C38 C39 C26B 103.9(8) . .
C42 C41 S8 105.1(8) . .
C43 C42 C41 112.6(9) . .
C44 C43 C42 110.5(9) . .
C45 C44 C43 115.0(10) . .
C44 C45 C46 113.2(11) . .
C48 C47 S9 112.9(9) . .
C49 C48 C47 118.6(11) . .
C48 C49 C50 103.2(11) . .
C51 C50 C49 99.2(17) . .
C50 C51 C19B 106.2(9) . .
C53 C52 S10 110.7(7) . .
C54 C53 C52 113.3(8) . .
C53 C54 C55 113.6(9) . .
C56 C55 C54 112.4(9) . .
C55 C56 C57 111.5(10) . .
C59 C58 S11 111.0(8) . .
C58 C59 C60 110.9(10) . .
C59 C60 C61 112.5(12) . .
C62 C61 C60 108.1(19) . .
C61 C62 C63 105(3) . .
C65 C64 S12 107.4(6) . .
C66 C65 C64 111.9(8) . .
C65 C66 C67 110.6(8) . .
C68 C67 C66 115.8(9) . .
C67 C68 C69 113.5(10) . .
C71 C70 S13 110.1(7) . .
C72 C71 C70 110.8(9) . .
C73 C72 C71 112.0(9) . .
C72 C73 C74 115.2(11) . .
C75 C74 C73 113.7(15) . .
C77 C76 S14 109.3(7) . .
C78 C77 C76 110.2(8) . .
C77 C78 C79 112.4(9) . .
C80 C79 C78 111.0(9) . .
C79 C80 C81 111.9(10) . .
C83 C82 S15 107.9(9) . .
C84 C83 C82 105.0(16) . .
C83 C84 C85 116.8(14) . .
C84 C85 C86 121.1(16) . .
C87 C86 C85 110.0(15) . .
C89 C88 S16 114.3(10) . .
C88 C89 C90 113.8(12) . .
C91 C90 C89 129.1(16) . .
C90 C91 C92 119.8(14) . .
C24B C92 C91 118.3(16) . .
S17 C93 C21B 159(2) . .
C96 C95 S18 107.4(10) . .
C95 C96 C97 113.5(13) . .
C98 C97 C96 115.1(14) . .
C99 C98 C97 122(3) . .
C1A C99 C98 135(3) . .
C3A C2A S19 108.1(6) . .
C4A C3A C2A 112.4(8) . .
C3A C4A C5A 112.2(8) . .
C6A C5A C4A 112.8(8) . .
C5A C6A C7A 112.6(8) . .
C9A C8A S20 112.8(10) . .
C10A C9A C8A 119.6(15) . .
C9A C10A C11A 114.4(16) . .
C12A C11A C10A 116(2) . .
C11A C12A C13A 107(4) . .
C15A C14A S21 108.4(7) . .
C16A C15A C14A 114.2(11) . .
C15A C16A C17A 115.0(12) . .
C18A C17A C16A 115.4(15) . .
C19A C18A C17A 119(2) . .
C21A C20A S22 116.2(9) . .
C22A C21A C20A 112.9(12) . .
C21A C22A C23A 112.9(13) . .
C24A C23A C22A 108.7(16) . .
C23A C24A C25A 111(2) . .
C31A C26A C27A 119.0(8) . .
C31A C26A S1 124.3(7) . .
C27A C26A S1 116.7(6) . .
C28A C27A C26A 121.3(8) . .
C28A C27A S2 119.3(6) . .
C26A C27A S2 119.4(7) . .
C27A C28A C29A 118.1(8) . .
C28A C29A C30A 122.9(8) . .
C28A C29A C32A 132.0(8) . .
C30A C29A C32A 105.1(7) . .
C29A C30A C31A 118.8(7) . .
C29A C30A C54A 108.5(7) . .
C31A C30A C54A 132.7(7) . .
C30A C31A C26A 119.9(8) . .
N22 C32A N23 128.6(8) . .
N22 C32A C29A 122.6(7) . .
N23 C32A C29A 108.7(7) . .
N22 C33A N21 128.1(7) . .
N22 C33A C34A 123.9(7) . .
N21 C33A C34A 108.0(7) . .
C39A C34A C35A 121.5(8) . .
C39A C34A C33A 106.8(7) . .
C35A C34A C33A 131.6(8) . .
C36A C35A C34A 118.7(9) . .
C35A C36A C37A 120.2(7) . .
C35A C36A S3 124.0(7) . .
C37A C36A S3 115.8(6) . .
C38A C37A C36A 120.3(8) . .
C38A C37A S4 122.9(7) . .
C36A C37A S4 116.8(6) . .
C37A C38A C39A 118.2(9) . .
C34A C39A C38A 121.0(8) . .
C34A C39A C40A 107.7(8) . .
C38A C39A C40A 131.2(9) . .
N20 C40A N21 128.1(7) . .
N20 C40A C39A 123.5(8) . .
N21 C40A C39A 108.4(8) . .
N20 C41A N19 127.1(8) . .
N20 C41A C42A 124.1(8) . .
N19 C41A C42A 108.6(6) . .
C47A C42A C43A 120.7(8) . .
C47A C42A C41A 108.1(7) . .
C43A C42A C41A 131.2(7) . .
C44A C43A C42A 117.5(8) . .
C43A C44A C45A 122.2(8) . .
C43A C44A S5 119.4(6) . .
C45A C44A S5 118.4(7) . .
C46A C45A C44A 118.8(8) . .
C46A C45A S6 124.3(6) . .
C44A C45A S6 116.8(7) . .
C47A C46A C45A 118.8(7) . .
C46A C47A C42A 121.8(8) . .
C46A C47A C48A 132.1(7) . .
C42A C47A C48A 106.1(7) . .
N18 C48A N19 125.8(8) . .
N18 C48A C47A 124.8(7) . .
N19 C48A C47A 109.5(7) . .
N18 C49A N17 129.0(7) . .
N18 C49A C50A 124.9(7) . .
N17 C49A C50A 106.0(7) . .
C53A C50A C51A 121.6(7) 2_767 .
C53A C50A C49A 130.2(7) 2_767 .
C51A C50A C49A 108.2(6) . .
C53A C51A C50A 121.9(6) . .
C53A C51A C52A 131.6(7) . .
C50A C51A C52A 106.5(6) . .
N24 C52A N17 128.3(7) . .
N24 C52A C51A 123.8(7) . .
N17 C52A C51A 107.9(6) . .
C51A C53A C50A 116.5(7) . 2_767
N24 C54A N23 128.1(8) . .
N24 C54A C30A 123.5(8) . .
N23 C54A C30A 108.3(7) . .
C56A C55A C60A 120.0(8) . .
C56A C55A C86A 132.0(8) . .
C60A C55A C86A 107.9(7) . .
C57A C56A C55A 119.2(8) . .
C56A C57A C58A 120.4(7) . .
C56A C57A S14 123.0(6) . .
C58A C57A S14 116.6(7) . .
C59A C58A C57A 119.7(8) . .
C59A C58A S13 123.1(7) . .
C57A C58A S13 117.2(6) . .
C60A C59A C58A 118.6(8) . .
C59A C60A C55A 122.1(7) . .
C59A C60A C61A 131.7(7) . .
C55A C60A C61A 106.0(7) . .
N14 C61A N13 127.9(7) . .
N14 C61A C60A 121.8(7) . .
N13 C61A C60A 110.4(6) . .
N14 C62A N15 127.6(7) . .
N14 C62A C63A 121.3(7) . .
N15 C62A C63A 111.1(7) . .
C64A C63A C68A 122.8(7) . .
C64A C63A C62A 132.8(8) . .
C68A C63A C62A 104.3(7) . .
C63A C64A C65A 117.8(8) . .
C64A C65A C66A 120.4(8) . .
C64A C65A S12 123.8(7) . .
C66A C65A S12 115.7(6) . .
C67A C66A C65A 120.2(7) . .
C67A C66A S11 120.6(7) . .
C65A C66A S11 119.2(6) . .
C66A C67A C68A 119.6(8) . .
C67A C68A C63A 119.0(7) . .
C67A C68A C69A 132.5(8) . .
C63A C68A C69A 108.5(6) . .
N16 C69A N15 128.0(7) . .
N16 C69A C68A 124.0(6) . .
N15 C69A C68A 108.1(7) . .
N16 C70A N1 126.5(7) . .
N16 C70A C71A 123.6(7) . .
N1 C70A C71A 109.9(6) . .
C72A C71A C76A 120.9(8) . .
C72A C71A C70A 132.6(7) . .
C76A C71A C70A 106.5(7) . .
C73A C72A C71A 119.6(8) . .
C72A C73A C74A 119.9(8) . .
C72A C73A S10 123.2(7) . .
C74A C73A S10 116.9(7) . .
C75A C74A C73A 120.7(9) . .
C75A C74A S9 119.7(7) . .
C73A C74A S9 119.6(7) . .
C74A C75A C76A 118.5(8) . .
C71A C76A C75A 120.4(8) . .
C71A C76A C77A 106.6(7) . .
C75A C76A C77A 132.9(8) . .
N10 C77A N1 127.5(7) . .
N10 C77A C76A 121.3(8) . .
N1 C77A C76A 111.2(7) . .
N10 C78A N11 128.8(7) . .
N10 C78A C79A 121.2(8) . .
N11 C78A C79A 110.0(7) . .
C80A C79A C84A 122.3(8) . .
C80A C79A C78A 130.9(8) . .
C84A C79A C78A 106.8(7) . .
C81A C80A C79A 119.2(10) . .
C80A C81A C82A 118.8(10) . .
C80A C81A S7 124.5(9) . .
C82A C81A S7 116.6(7) . .
C83A C82A C81A 120.4(8) . .
C83A C82A S8 124.6(8) . .
C81A C82A S8 114.9(8) . .
C82A C83A C84A 119.5(9) . .
C79A C84A C83A 119.8(8) . .
C79A C84A C85A 107.0(7) . .
C83A C84A C85A 133.3(9) . .
N12 C85A N11 126.1(7) . .
N12 C85A C84A 124.3(7) . .
N11 C85A C84A 109.5(7) . .
N12 C86A C55A 124.7(7) . .
N12 C86A N13 125.8(7) . .
C55A C86A N13 109.5(7) . .
N4 C87A N5 127.3(8) . .
N4 C87A C88A 123.0(8) . .
N5 C87A C88A 109.6(9) . .
C93A C88A C89A 119.7(10) . .
C93A C88A C87A 106.7(8) . .
C89A C88A C87A 133.6(11) . .
C90A C89A C88A 117.2(11) . .
C89A C90A C91A 121.9(9) . .
C89A C90A S15 117.8(9) . .
C91A C90A S15 120.0(8) . .
C92A C91A C90A 119.2(10) . .
C92A C91A S16 124.4(10) . .
C90A C91A S16 116.4(7) . .
C93A C92A C91A 119.9(11) . .
C92A C93A C88A 122.0(9) . .
C92A C93A C94A 131.9(11) . .
C88A C93A C94A 106.0(9) . .
N6 C94A N5 128.2(7) . .
N6 C94A C93A 122.7(9) . .
N5 C94A C93A 109.1(9) . .
N6 C95A N7 125.5(9) . .
N6 C95A C96A 123.4(8) . .
N7 C95A C96A 111.1(8) . .
C97A C96A C1B 119.8(9) . .
C97A C96A C95A 134.5(8) . .
C1B C96A C95A 105.7(8) . .
C98A C97A C96A 118.9(8) . .
C97A C98A C99A 121.2(9) . .
C97A C98A S22 118.6(7) . .
C99A C98A S22 120.2(8) . .
C1D C99A C98A 120.3(10) . .
C1D C99A S21 123.6(7) . .
C98A C99A S21 115.9(8) . .
C99A C1D C1B 118.6(8) . .
C1D C1B C96A 121.3(9) . .
C1D C1B C2B 132.2(8) . .
C96A C1B C2B 106.5(8) . .
N8 C2B N7 128.5(9) . .
N8 C2B C1B 122.5(8) . .
N7 C2B C1B 109.0(7) . .
N8 C3B N9 127.7(8) . .
N8 C3B C4B 123.9(8) . .
N9 C3B C4B 108.3(8) . .
C9B C4B C5B 120.0(8) . .
C9B C4B C3B 107.6(7) . .
C5B C4B C3B 132.4(9) . .
C6B C5B C4B 118.8(9) . .
C5B C6B C7B 120.8(8) . .
C5B C6B S20 118.5(8) . .
C7B C6B S20 120.6(7) . .
C8B C7B C6B 120.4(8) . .
C8B C7B S19 122.8(7) . .
C6B C7B S19 116.7(6) . .
C9B C8B C7B 118.1(9) . .
C4B C9B C8B 121.9(8) . .
C4B C9B C10B 106.2(8) . .
C8B C9B C10B 131.9(9) . .
N2 C10B N9 127.4(7) . .
N2 C10B C9B 123.7(8) . .
N9 C10B C9B 108.9(7) . .
N2 C11B N3 125.5(8) . .
N2 C11B C12B 124.3(9) . .
N3 C11B C12B 110.2(8) . .
C13B C12B C11B 132.1(9) . .
C13B C12B C17B 120.3(9) . .
C11B C12B C17B 107.7(9) . .
C14B C13B C12B 117.9(10) . .
C13B C14B C15B 121.9(12) . .
C13B C14B S18 121.5(9) . .
C15B C14B S18 116.6(10) . .
C14B C15B C16B 120.2(10) . .
C14B C15B S17 118.5(11) . .
C16B C15B S17 121.3(9) . .
C17B C16B C15B 118.7(10) . .
C16B C17B C12B 121.0(10) . .
C16B C17B C18B 134.2(9) . .
C12B C17B C18B 104.8(8) . .
N4 C18B N3 127.3(9) . .
N4 C18B C17B 122.8(8) . .
N3 C18B C17B 110.0(8) . .
C23B C20B C21B 103.0(8) . .
C20B C21B C93 114(2) . .
C28 C22B C25B 105.9(10) . .
C20B C23B C1C 103.1(8) . .
C2C C1C C23B 78.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 N3 2.358(8) .
Eu1 N7 2.368(7) .
Eu1 N5 2.368(7) .
Eu1 N9 2.389(6) .
Eu1 N1 2.595(6) .
Eu1 N13 2.615(6) .
Eu1 N15 2.623(6) .
Eu1 N11 2.624(6) .
Eu1 Eu2 3.5215(6) .
Eu2 N21 2.353(6) .
Eu2 N19 2.361(7) .
Eu2 N23 2.369(7) .
Eu2 N17 2.399(6) .
Eu2 N13 2.593(6) .
Eu2 N11 2.596(6) .
Eu2 N1 2.639(6) .
Eu2 N15 2.650(6) .
N1 C77A 1.364(11) .
N1 C70A 1.410(9) .
N2 C10B 1.301(11) .
N2 C11B 1.340(11) .
N3 C18B 1.373(11) .
N3 C11B 1.392(11) .
N4 C18B 1.332(11) .
N4 C87A 1.352(12) .
N5 C87A 1.365(11) .
N5 C94A 1.377(12) .
N6 C94A 1.325(12) .
N6 C95A 1.358(11) .
N7 C95A 1.365(11) .
N7 C2B 1.372(11) .
N8 C3B 1.337(11) .
N8 C2B 1.344(10) .
N9 C3B 1.368(11) .
N9 C10B 1.372(11) .
N10 C78A 1.355(10) .
N10 C77A 1.364(10) .
N11 C78A 1.380(11) .
N11 C85A 1.392(10) .
N12 C85A 1.314(10) .
N12 C86A 1.323(10) .
N13 C61A 1.376(10) .
N13 C86A 1.422(9) .
N14 C61A 1.334(9) .
N14 C62A 1.344(10) .
N15 C62A 1.370(10) .
N15 C69A 1.398(9) .
N16 C69A 1.312(10) .
N16 C70A 1.324(10) .
N17 C52A 1.391(10) .
N17 C49A 1.395(10) .
N18 C49A 1.290(10) .
N18 C48A 1.332(10) .
N19 C41A 1.392(10) .
N19 C48A 1.393(10) .
N20 C40A 1.309(11) .
N20 C41A 1.325(10) .
N21 C40A 1.378(11) .
N21 C33A 1.381(10) .
N22 C33A 1.323(11) .
N22 C32A 1.336(10) .
N23 C54A 1.367(10) .
N23 C32A 1.368(10) .
N24 C52A 1.296(10) .
N24 C54A 1.337(10) .
S1 C26A 1.770(9) .
S1 C1 1.808(9) .
S2 C27A 1.797(9) .
S2 C7 1.891(14) .
S3 C36A 1.769(8) .
S3 C13 1.796(11) .
S4 C37A 1.767(8) .
S4 C19 1.775(10) .
S5 C25 1.621(10) .
S5 C44A 1.772(9) .
S6 C45A 1.748(9) .
S6 C29 1.802(9) .
S7 C35 1.655(8) .
S7 C81A 1.757(10) .
S8 C82A 1.763(9) .
S8 C41 1.806(12) .
S9 C47 1.635(10) .
S9 C74A 1.770(10) .
S10 C73A 1.758(9) .
S10 C52 1.787(10) .
S11 C66A 1.782(8) .
S11 C58 1.857(11) .
S12 C65A 1.774(9) .
S12 C64 1.815(9) .
S13 C58A 1.763(8) .
S13 C70 1.822(9) .
S14 C57A 1.773(8) .
S14 C76 1.826(10) .
S15 C90A 1.783(9) .
S15 C82 1.833(17) .
S16 C88 1.619(10) .
S16 C91A 1.750(11) .
S17 C93 1.609(10) .
S17 C15B 1.776(11) .
S18 C14B 1.791(13) .
S18 C95 1.837(13) .
S19 C7B 1.760(9) .
S19 C2A 1.815(11) .
S20 C6B 1.789(8) .
S20 C8A 1.831(13) .
S21 C99A 1.787(11) .
S21 C14A 1.815(10) .
S22 C98A 1.808(10) .
S22 C20A 1.816(12) .
C1 C2 1.534(13) .
C2 C3 1.494(14) .
C3 C4 1.495(17) .
C4 C5 1.80(3) .
C5 C6 1.605(10) .
C7 C8 1.365(17) .
C8 C9 1.537(19) .
C9 C10 1.54(2) .
C10 C11 1.45(3) .
C11 C12 1.570(10) .
C13 C14 1.521(12) .
C14 C15 1.520(15) .
C15 C16 1.511(14) .
C16 C17 1.540(18) .
C17 C18 1.482(19) .
C19 C20 1.543(12) .
C20 C21 1.512(13) .
C21 C22 1.544(12) .
C22 C23 1.482(15) .
C23 C24 1.506(14) .
C25 C26 1.586(10) .
C26 C27 1.608(10) .
C27 C28 1.605(10) .
C28 C22B 1.591(11) .
C29 C30 1.532(12) .
C30 C31 1.517(15) .
C31 C32 1.520(15) .
C32 C33 1.65(2) .
C33 C34 1.47(3) .
C35 C36 1.591(9) .
C36 C37 1.575(10) .
C37 C38 1.594(10) .
C38 C39 1.603(10) .
C39 C26B 1.615(10) .
C41 C42 1.542(12) .
C42 C43 1.537(15) .
C43 C44 1.514(13) .
C44 C45 1.485(15) .
C45 C46 1.575(15) .
C47 C48 1.599(9) .
C48 C49 1.579(9) .
C49 C50 1.608(10) .
C50 C51 1.584(10) .
C51 C19B 1.610(10) .
C52 C53 1.512(12) .
C53 C54 1.484(14) .
C54 C55 1.542(12) .
C55 C56 1.522(16) .
C56 C57 1.530(13) .
C58 C59 1.500(13) .
C59 C60 1.532(17) .
C60 C61 1.56(2) .
C61 C62 1.49(3) .
C62 C63 1.58(4) .
C64 C65 1.523(13) .
C65 C66 1.498(14) .
C66 C67 1.544(14) .
C67 C68 1.510(16) .
C68 C69 1.536(15) .
C70 C71 1.538(14) .
C71 C72 1.519(13) .
C72 C73 1.493(15) .
C73 C74 1.506(15) .
C74 C75 1.41(2) .
C76 C77 1.522(11) .
C77 C78 1.519(14) .
C78 C79 1.548(12) .
C79 C80 1.483(15) .
C80 C81 1.552(13) .
C82 C83 1.73(2) .
C83 C84 1.404(18) .
C84 C85 1.509(18) .
C85 C86 1.549(10) .
C86 C87 1.445(18) .
C88 C89 1.555(9) .
C89 C90 1.605(10) .
C90 C91 1.554(9) .
C91 C92 1.574(9) .
C92 C24B 1.43(2) .
C93 C21B 1.79(4) .
C95 C96 1.502(18) .
C96 C97 1.504(19) .
C97 C98 1.44(2) .
C98 C99 1.27(3) .
C99 C1A 1.26(3) .
C2A C3A 1.525(12) .
C3A C4A 1.512(13) .
C4A C5A 1.533(12) .
C5A C6A 1.503(13) .
C6A C7A 1.539(13) .
C8A C9A 1.525(15) .
C9A C10A 1.33(2) .
C10A C11A 1.564(19) .
C11A C12A 1.29(5) .
C12A C13A 1.65(4) .
C14A C15A 1.510(13) .
C15A C16A 1.505(17) .
C16A C17A 1.516(15) .
C17A C18A 1.51(2) .
C18A C19A 1.47(2) .
C20A C21A 1.489(16) .
C21A C22A 1.486(18) .
C22A C23A 1.567(18) .
C23A C24A 1.54(3) .
C24A C25A 1.566(10) .
C26A C31A 1.401(11) .
C26A C27A 1.423(12) .
C27A C28A 1.376(12) .
C28A C29A 1.382(11) .
C29A C30A 1.394(11) .
C29A C32A 1.465(12) .
C30A C31A 1.397(12) .
C30A C54A 1.429(12) .
C33A C34A 1.480(11) .
C34A C39A 1.374(13) .
C34A C35A 1.388(11) .
C35A C36A 1.384(12) .
C36A C37A 1.419(13) .
C37A C38A 1.394(11) .
C38A C39A 1.396(12) .
C39A C40A 1.462(11) .
C41A C42A 1.445(11) .
C42A C47A 1.395(11) .
C42A C43A 1.412(12) .
C43A C44A 1.373(12) .
C44A C45A 1.423(12) .
C45A C46A 1.412(12) .
C46A C47A 1.371(12) .
C47A C48A 1.454(11) .
C49A C50A 1.488(10) .
C50A C53A 1.400(10) 2_767
C50A C51A 1.418(11) .
C51A C53A 1.369(10) .
C51A C52A 1.473(10) .
C53A C50A 1.400(10) 2_767
C55A C56A 1.380(11) .
C55A C60A 1.405(10) .
C55A C86A 1.414(11) .
C56A C57A 1.374(12) .
C57A C58A 1.442(11) .
C58A C59A 1.383(11) .
C59A C60A 1.367(12) .
C60A C61A 1.449(11) .
C62A C63A 1.462(10) .
C63A C64A 1.355(12) .
C63A C68A 1.416(11) .
C64A C65A 1.388(11) .
C65A C66A 1.436(12) .
C66A C67A 1.361(12) .
C67A C68A 1.391(10) .
C68A C69A 1.452(10) .
C70A C71A 1.437(11) .
C71A C72A 1.388(11) .
C71A C76A 1.391(11) .
C72A C73A 1.369(12) .
C73A C74A 1.430(13) .
C74A C75A 1.375(13) .
C75A C76A 1.407(12) .
C76A C77A 1.437(11) .
C78A C79A 1.444(10) .
C79A C80A 1.380(12) .
C79A C84A 1.385(12) .
C80A C81A 1.374(13) .
C81A C82A 1.465(15) .
C82A C83A 1.359(13) .
C83A C84A 1.398(10) .
C84A C85A 1.444(11) .
C87A C88A 1.454(13) .
C88A C93A 1.401(14) .
C88A C89A 1.415(12) .
C89A C90A 1.390(15) .
C90A C91A 1.419(16) .
C91A C92A 1.374(13) .
C92A C93A 1.360(13) .
C93A C94A 1.467(11) .
C95A C96A 1.437(13) .
C96A C97A 1.374(13) .
C96A C1B 1.400(11) .
C97A C98A 1.359(14) .
C98A C99A 1.422(13) .
C99A C1D 1.344(13) .
C1D C1B 1.390(13) .
C1B C2B 1.464(13) .
C3B C4B 1.451(12) .
C4B C9B 1.381(12) .
C4B C5B 1.392(11) .
C5B C6B 1.389(13) .
C6B C7B 1.397(13) .
C7B C8B 1.391(12) .
C8B C9B 1.387(12) .
C9B C10B 1.457(11) .
C11B C12B 1.417(13) .
C12B C13B 1.394(14) .
C12B C17B 1.418(12) .
C13B C14B 1.376(15) .
C14B C15B 1.396(16) .
C15B C16B 1.395(16) .
C16B C17B 1.366(13) .
C17B C18B 1.471(13) .
C20B C23B 1.574(10) .
C20B C21B 1.638(10) .
C22B C25B 1.600(10) .
C23B C1C 1.657(10) .
C1C C2C 1.594(10) .
