#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014083.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_7014083
loop_
_publ_author_name
'Davies, Graham M.'
'Aarons, Rebecca J.'
'Motson, Graham R.'
'Jeffery, John C.'
'Adams, Harry'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Structural and near-IR photophysical studies on ternary lanthanide
 complexes containing poly(pyrazolyl)borate and 1,3-diketonate ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1136
_journal_page_last               1144
_journal_paper_doi               10.1039/b400992d
_journal_year                    2004
_chemical_formula_moiety         'C46.25 H36.50 B Cl0.50 Eu N6 O4'
_chemical_formula_sum            'C46.25 H36.5 B Cl0.5 Eu N6 O4'
_chemical_formula_weight         920.81
_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                 117.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.21030(10)
_cell_length_b                   26.6410(2)
_cell_length_c                   17.80700(10)
_cell_measurement_reflns_used    6949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      140.113
_cell_measurement_theta_min      5.184
_cell_volume                     8087.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55578
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    11.830
_exptl_absorpt_correction_T_max  0.2699
_exptl_absorpt_correction_T_min  0.1559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         14537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+2.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                13520
_reflns_number_total             14537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400992d.txt
_cod_data_source_block           mick
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8087.48(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.25 H36.50 B Cl0.50 Eu N6 O4'
_cod_database_code               7014083
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
Eu1 Eu 0.494690(7) 0.992083(5) 0.276435(8) 0.00693(4) Uani 1 1 d . . .
Eu2 Eu 1.007864(7) 0.804871(5) 0.236025(8) 0.00675(4) Uani 1 1 d . . .
B1 B 0.46635(16) 1.14171(10) 0.28754(19) 0.0182(6) Uani 1 1 d . . .
H1A H 0.4781 1.1781 0.2932 0.022 Uiso 1 1 calc R . .
H1B H 0.4124 1.1372 0.2800 0.022 Uiso 1 1 calc R . .
C101 C 0.35553(13) 0.84899(8) 0.28668(15) 0.0131(5) Uani 1 1 d . . .
C102 C 0.42352(14) 0.82084(9) 0.32810(17) 0.0191(5) Uani 1 1 d . . .
H102 H 0.4719 0.8342 0.3347 0.023 Uiso 1 1 calc R . .
C103 C 0.42228(16) 0.77363(9) 0.35996(18) 0.0254(6) Uani 1 1 d . . .
H103 H 0.4697 0.7554 0.3896 0.031 Uiso 1 1 calc R . .
C104 C 0.35192(16) 0.75304(10) 0.34861(18) 0.0261(6) Uani 1 1 d . . .
H104 H 0.3508 0.7207 0.3705 0.031 Uiso 1 1 calc R . .
C105 C 0.28333(16) 0.77996(9) 0.30524(18) 0.0249(6) Uani 1 1 d . . .
H105 H 0.2347 0.7656 0.2959 0.030 Uiso 1 1 calc R . .
C106 C 0.28504(14) 0.82761(9) 0.27539(16) 0.0191(5) Uani 1 1 d . . .
H106 H 0.2376 0.8460 0.2468 0.023 Uiso 1 1 calc R . .
O111 O 0.43050(9) 0.91621(6) 0.27663(10) 0.0136(3) Uani 1 1 d . . .
C112 C 0.36186(13) 0.90176(8) 0.26002(14) 0.0119(5) Uani 1 1 d . . .
C113 C 0.29503(13) 0.93231(8) 0.22162(15) 0.0144(5) Uani 1 1 d . . .
H113 H 0.2450 0.9174 0.2043 0.017 Uiso 1 1 calc R . .
C114 C 0.29862(13) 0.98391(8) 0.20763(14) 0.0110(5) Uani 1 1 d . . .
O115 O 0.36285(9) 1.00743(5) 0.23016(10) 0.0126(3) Uani 1 1 d . . .
C121 C 0.22637(13) 1.01538(8) 0.16791(14) 0.0118(5) Uani 1 1 d . . .
C122 C 0.15119(14) 0.99631(9) 0.14178(17) 0.0186(5) Uani 1 1 d . . .
H122 H 0.1446 0.9618 0.1507 0.022 Uiso 1 1 calc R . .
C123 C 0.08581(15) 1.02701(10) 0.10293(17) 0.0250(6) Uani 1 1 d . . .
H123 H 0.0349 1.0135 0.0852 0.030 Uiso 1 1 calc R . .
C124 C 0.09469(15) 1.07708(10) 0.09007(17) 0.0249(6) Uani 1 1 d . . .
H124 H 0.0499 1.0981 0.0634 0.030 Uiso 1 1 calc R . .
C125 C 0.16894(15) 1.09667(9) 0.11599(16) 0.0197(5) Uani 1 1 d . . .
H125 H 0.1750 1.1312 0.1073 0.024 Uiso 1 1 calc R . .
C126 C 0.23443(14) 1.06624(9) 0.15451(15) 0.0153(5) Uani 1 1 d . . .
H126 H 0.2852 1.0800 0.1719 0.018 Uiso 1 1 calc R . .
C131 C 0.62703(13) 0.87324(8) 0.19991(15) 0.0127(5) Uani 1 1 d . . .
C132 C 0.56861(14) 0.83760(8) 0.18438(16) 0.0167(5) Uani 1 1 d . . .
H132 H 0.5293 0.8444 0.2012 0.020 Uiso 1 1 calc R . .
C133 C 0.56704(15) 0.79242(9) 0.14479(17) 0.0226(6) Uani 1 1 d . . .
H133 H 0.5264 0.7688 0.1340 0.027 Uiso 1 1 calc R . .
C134 C 0.62455(17) 0.78179(9) 0.12114(18) 0.0264(6) Uani 1 1 d . . .
H134 H 0.6238 0.7508 0.0943 0.032 Uiso 1 1 calc R . .
C135 C 0.68295(16) 0.81621(10) 0.13671(18) 0.0257(6) Uani 1 1 d . . .
H135 H 0.7228 0.8087 0.1210 0.031 Uiso 1 1 calc R . .
C136 C 0.68448(14) 0.86192(9) 0.17516(16) 0.0185(5) Uani 1 1 d . . .
H136 H 0.7248 0.8855 0.1846 0.022 Uiso 1 1 calc R . .
O141 O 0.57044(9) 0.92492(6) 0.26420(10) 0.0129(3) Uani 1 1 d . . .
C142 C 0.62345(12) 0.92203(8) 0.24074(14) 0.0108(5) Uani 1 1 d . . .
C143 C 0.67442(13) 0.96172(8) 0.24798(15) 0.0123(5) Uani 1 1 d . . .
H143 H 0.7151 0.9556 0.2329 0.015 Uiso 1 1 calc R . .
C144 C 0.66842(13) 1.00991(8) 0.27631(14) 0.0111(5) Uani 1 1 d . . .
O145 O 0.61608(9) 1.02194(6) 0.29800(11) 0.0151(3) Uani 1 1 d . . .
C151 C 0.72111(13) 1.05186(8) 0.27837(14) 0.0116(5) Uani 1 1 d . . .
C152 C 0.78987(14) 1.04491(9) 0.27124(17) 0.0191(5) Uani 1 1 d . . .
H152 H 0.8065 1.0119 0.2668 0.023 Uiso 1 1 calc R . .
C153 C 0.83414(15) 1.08602(9) 0.27058(17) 0.0228(6) Uani 1 1 d . . .
H153 H 0.8813 1.0810 0.2667 0.027 Uiso 1 1 calc R . .
C154 C 0.80995(15) 1.13419(9) 0.27552(17) 0.0226(6) Uani 1 1 d . . .
H154 H 0.8399 1.1622 0.2741 0.027 Uiso 1 1 calc R . .
C155 C 0.74181(15) 1.14148(9) 0.28253(17) 0.0228(6) Uani 1 1 d . . .
H155 H 0.7252 1.1746 0.2862 0.027 Uiso 1 1 calc R . .
C156 C 0.69790(14) 1.10078(9) 0.28423(16) 0.0189(5) Uani 1 1 d . . .
H156 H 0.6514 1.1061 0.2894 0.023 Uiso 1 1 calc R . .
N161 N 0.56132(11) 0.96722(7) 0.43302(12) 0.0137(4) Uani 1 1 d . . .
C162 C 0.58930(13) 1.00321(9) 0.49293(16) 0.0132(5) Uani 1 1 d . . .
C163 C 0.62721(14) 0.99217(9) 0.57848(16) 0.0180(5) Uani 1 1 d . . .
H163 H 0.6467 1.0184 0.6191 0.022 Uiso 1 1 calc R . .
C164 C 0.63643(14) 0.94234(9) 0.60433(16) 0.0195(5) Uani 1 1 d . . .
H164 H 0.6616 0.9339 0.6627 0.023 Uiso 1 1 calc R . .
C165 C 0.60811(14) 0.90533(9) 0.54292(16) 0.0178(5) Uani 1 1 d . . .
H165 H 0.6134 0.8709 0.5585 0.021 Uiso 1 1 calc R . .
C166 C 0.57223(14) 0.91906(9) 0.45923(16) 0.0176(5) Uani 1 1 d . . .
H166 H 0.5542 0.8933 0.4176 0.021 Uiso 1 1 calc R . .
N171 N 0.52482(11) 1.11448(7) 0.36934(13) 0.0151(4) Uani 1 1 d . . .
N172 N 0.52559(11) 1.06381(7) 0.37973(13) 0.0125(4) Uani 1 1 d . . .
C173 C 0.57541(13) 1.05513(8) 0.46157(15) 0.0124(5) Uani 1 1 d . . .
C174 C 0.60617(14) 1.09997(9) 0.50444(17) 0.0198(5) Uani 1 1 d . . .
H174 H 0.6422 1.1043 0.5625 0.024 Uiso 1 1 calc R . .
C175 C 0.57245(14) 1.13651(9) 0.44349(17) 0.0199(5) Uani 1 1 d . . .
H175 H 0.5814 1.1716 0.4523 0.024 Uiso 1 1 calc R . .
N181 N 0.47105(11) 1.12110(7) 0.20814(13) 0.0148(4) Uani 1 1 d . . .
N182 N 0.46169(11) 1.07163(7) 0.18685(13) 0.0126(4) Uani 1 1 d . . .
C183 C 0.44746(13) 1.06928(9) 0.10565(15) 0.0141(5) Uani 1 1 d . . .
C184 C 0.44706(15) 1.11714(9) 0.07345(17) 0.0216(6) Uani 1 1 d . . .
H184 H 0.4382 1.1260 0.0181 0.026 Uiso 1 1 calc R . .
C185 C 0.46254(15) 1.14847(9) 0.14088(17) 0.0207(6) Uani 1 1 d . . .
H185 H 0.4666 1.1840 0.1400 0.025 Uiso 1 1 calc R . .
N191 N 0.44758(11) 0.98012(7) 0.11626(12) 0.0128(4) Uani 1 1 d . . .
C192 C 0.43354(13) 1.01994(9) 0.06458(15) 0.0140(5) Uani 1 1 d . . .
C193 C 0.40748(14) 1.01466(9) -0.02196(16) 0.0189(5) Uani 1 1 d . . .
H193 H 0.3967 1.0434 -0.0571 0.023 Uiso 1 1 calc R . .
C194 C 0.39745(14) 0.96697(10) -0.05607(16) 0.0212(5) Uani 1 1 d . . .
H194 H 0.3808 0.9625 -0.1148 0.025 Uiso 1 1 calc R . .
C195 C 0.41204(14) 0.92575(9) -0.00341(16) 0.0186(5) Uani 1 1 d . . .
H195 H 0.4056 0.8926 -0.0252 0.022 Uiso 1 1 calc R . .
C196 C 0.43617(13) 0.93407(8) 0.08148(15) 0.0148(5) Uani 1 1 d . . .
H196 H 0.4452 0.9058 0.1173 0.018 Uiso 1 1 calc R . .
B2 B 0.99404(16) 0.65684(10) 0.24611(19) 0.0170(6) Uani 1 1 d . . .
H2A H 1.0457 0.6576 0.2972 0.020 Uiso 1 1 calc R . .
H2B H 0.9762 0.6215 0.2347 0.020 Uiso 1 1 calc R . .
C201 C 1.16550(13) 0.93890(8) 0.39602(15) 0.0133(5) Uani 1 1 d . . .
C202 C 1.13620(14) 0.97315(8) 0.32971(16) 0.0167(5) Uani 1 1 d . . .
H202 H 1.1061 0.9614 0.2734 0.020 Uiso 1 1 calc R . .
C203 C 1.15010(15) 1.02389(9) 0.34412(17) 0.0218(6) Uani 1 1 d . . .
H203 H 1.1304 1.0467 0.2980 0.026 Uiso 1 1 calc R . .
C204 C 1.19288(15) 1.04149(9) 0.42616(18) 0.0230(6) Uani 1 1 d . . .
H204 H 1.2014 1.0765 0.4365 0.028 Uiso 1 1 calc R . .
C205 C 1.22298(15) 1.00807(9) 0.49254(18) 0.0227(6) Uani 1 1 d . . .
H205 H 1.2530 1.0201 0.5487 0.027 Uiso 1 1 calc R . .
C206 C 1.20972(14) 0.95677(9) 0.47807(16) 0.0182(5) Uani 1 1 d . . .
H206 H 1.2309 0.9339 0.5242 0.022 Uiso 1 1 calc R . .
O211 O 1.08739(9) 0.87468(6) 0.30453(10) 0.0142(3) Uani 1 1 d . . .
C212 C 1.14564(13) 0.88436(8) 0.37528(15) 0.0114(5) Uani 1 1 d . . .
C213 C 1.19253(14) 0.84756(8) 0.43281(15) 0.0154(5) Uani 1 1 d . . .
H213 H 1.2357 0.8582 0.4841 0.018 Uiso 1 1 calc R . .
C214 C 1.17876(13) 0.79597(8) 0.41835(15) 0.0121(5) Uani 1 1 d . . .
O215 O 1.12040(9) 0.77729(5) 0.35415(10) 0.0142(3) Uani 1 1 d . . .
C221 C 1.23549(13) 0.75930(8) 0.47937(15) 0.0134(5) Uani 1 1 d . . .
C222 C 1.28700(15) 0.77172(9) 0.56226(17) 0.0213(6) Uani 1 1 d . . .
H222 H 1.2874 0.8050 0.5815 0.026 Uiso 1 1 calc R . .
C223 C 1.33820(16) 0.73632(10) 0.61780(18) 0.0281(6) Uani 1 1 d . . .
H223 H 1.3732 0.7454 0.6744 0.034 Uiso 1 1 calc R . .
C224 C 1.33756(15) 0.68787(9) 0.58968(18) 0.0240(6) Uani 1 1 d . . .
H224 H 1.3720 0.6634 0.6272 0.029 Uiso 1 1 calc R . .
C225 C 1.28677(14) 0.67492(9) 0.50689(17) 0.0202(6) Uani 1 1 d . . .
H225 H 1.2869 0.6417 0.4877 0.024 Uiso 1 1 calc R . .
C226 C 1.23582(13) 0.71016(8) 0.45193(16) 0.0161(5) Uani 1 1 d . . .
H226 H 1.2009 0.7009 0.3953 0.019 Uiso 1 1 calc R . .
C231 C 0.85803(13) 0.94513(8) 0.09593(15) 0.0118(5) Uani 1 1 d . . .
C232 C 0.78754(14) 0.96586(9) 0.03741(16) 0.0164(5) Uani 1 1 d . . .
H232 H 0.7455 0.9444 0.0025 0.020 Uiso 1 1 calc R . .
C233 C 0.77762(15) 1.01762(9) 0.02926(17) 0.0188(5) Uani 1 1 d . . .
H233 H 0.7293 1.0313 -0.0117 0.023 Uiso 1 1 calc R . .
C234 C 0.83800(15) 1.04918(9) 0.08069(17) 0.0193(5) Uani 1 1 d . . .
H234 H 0.8311 1.0845 0.0754 0.023 Uiso 1 1 calc R . .
C235 C 0.90860(15) 1.02910(9) 0.13997(18) 0.0226(6) Uani 1 1 d . . .
H235 H 0.9502 1.0507 0.1753 0.027 Uiso 1 1 calc R . .
C236 C 0.91852(14) 0.97750(9) 0.14780(16) 0.0176(5) Uani 1 1 d . . .
H236 H 0.9669 0.9640 0.1888 0.021 Uiso 1 1 calc R . .
O241 O 0.94131(9) 0.87718(5) 0.16356(10) 0.0133(3) Uani 1 1 d . . .
C242 C 0.87378(13) 0.88984(8) 0.10667(14) 0.0104(5) Uani 1 1 d . . .
C243 C 0.81695(13) 0.85517(8) 0.05482(15) 0.0137(5) Uani 1 1 d . . .
H243 H 0.7680 0.8675 0.0128 0.016 Uiso 1 1 calc R . .
C244 C 0.82934(13) 0.80316(8) 0.06244(15) 0.0107(5) Uani 1 1 d . . .
O245 O 0.88949(9) 0.78236(5) 0.12035(10) 0.0136(3) Uani 1 1 d . . .
C251 C 0.76805(12) 0.76806(8) 0.00166(15) 0.0114(5) Uani 1 1 d . . .
C252 C 0.71213(13) 0.78212(9) -0.07870(16) 0.0160(5) Uani 1 1 d . . .
H252 H 0.7108 0.8157 -0.0973 0.019 Uiso 1 1 calc R . .
C253 C 0.65794(14) 0.74732(9) -0.13220(16) 0.0191(5) Uani 1 1 d . . .
H253 H 0.6204 0.7571 -0.1875 0.023 Uiso 1 1 calc R . .
C254 C 0.65846(14) 0.69832(9) -0.10514(17) 0.0178(5) Uani 1 1 d . . .
H254 H 0.6213 0.6746 -0.1416 0.021 Uiso 1 1 calc R . .
C255 C 0.71343(14) 0.68433(9) -0.02475(17) 0.0183(5) Uani 1 1 d . . .
H255 H 0.7132 0.6511 -0.0055 0.022 Uiso 1 1 calc R . .
C256 C 0.76883(13) 0.71844(8) 0.02796(16) 0.0149(5) Uani 1 1 d . . .
H256 H 0.8076 0.7081 0.0823 0.018 Uiso 1 1 calc R . .
N261 N 0.93196(11) 0.83586(7) 0.31552(12) 0.0144(4) Uani 1 1 d . . .
C262 C 0.88286(13) 0.80318(8) 0.32534(15) 0.0144(5) Uani 1 1 d . . .
C263 C 0.83310(14) 0.81799(9) 0.35833(16) 0.0184(5) Uani 1 1 d . . .
H263 H 0.7995 0.7943 0.3653 0.022 Uiso 1 1 calc R . .
C264 C 0.83309(15) 0.86752(9) 0.38085(17) 0.0208(5) Uani 1 1 d . . .
H264 H 0.7993 0.8784 0.4032 0.025 Uiso 1 1 calc R . .
C265 C 0.88286(15) 0.90116(9) 0.37054(16) 0.0199(5) Uani 1 1 d . . .
H265 H 0.8839 0.9354 0.3858 0.024 Uiso 1 1 calc R . .
C266 C 0.93112(14) 0.88394(9) 0.33756(16) 0.0168(5) Uani 1 1 d . . .
H266 H 0.9651 0.9071 0.3302 0.020 Uiso 1 1 calc R . .
N271 N 0.93383(12) 0.68864(7) 0.26173(13) 0.0153(4) Uani 1 1 d . . .
N272 N 0.94682(11) 0.73735(7) 0.28627(12) 0.0118(4) Uani 1 1 d . . .
C273 C 0.88592(13) 0.75153(8) 0.29941(15) 0.0140(5) Uani 1 1 d . . .
C274 C 0.83369(15) 0.71171(9) 0.28306(18) 0.0228(6) Uani 1 1 d . . .
H274 H 0.7863 0.7115 0.2875 0.027 Uiso 1 1 calc R . .
C275 C 0.86623(15) 0.67282(9) 0.25917(17) 0.0222(6) Uani 1 1 d . . .
H275 H 0.8445 0.6401 0.2434 0.027 Uiso 1 1 calc R . .
N281 N 1.00195(11) 0.67853(7) 0.16934(12) 0.0129(4) Uani 1 1 d . . .
N282 N 1.02967(11) 0.72546(7) 0.17061(12) 0.0116(4) Uani 1 1 d . . .
C283 C 1.03488(13) 0.73035(8) 0.09799(15) 0.0137(5) Uani 1 1 d . . .
C284 C 1.01160(15) 0.68612(9) 0.05077(16) 0.0205(5) Uani 1 1 d . . .
H284 H 1.0101 0.6793 -0.0023 0.025 Uiso 1 1 calc R . .
C285 C 0.99135(14) 0.65478(9) 0.09847(16) 0.0193(5) Uani 1 1 d . . .
H285 H 0.9727 0.6214 0.0836 0.023 Uiso 1 1 calc R . .
N291 N 1.06200(10) 0.81708(7) 0.12978(12) 0.0119(4) Uani 1 1 d . . .
C292 C 1.05766(12) 0.77920(8) 0.07792(15) 0.0124(5) Uani 1 1 d . . .
C293 C 1.07137(14) 0.78615(9) 0.00850(16) 0.0182(5) Uani 1 1 d . . .
H293 H 1.0670 0.7589 -0.0278 0.022 Uiso 1 1 calc R . .
C294 C 1.09142(14) 0.83347(10) -0.00678(16) 0.0203(6) Uani 1 1 d . . .
H294 H 1.1011 0.8391 -0.0538 0.024 Uiso 1 1 calc R . .
C295 C 1.09731(13) 0.87232(9) 0.04675(16) 0.0183(5) Uani 1 1 d . . .
H295 H 1.1120 0.9050 0.0379 0.022 Uiso 1 1 calc R . .
C296 C 1.08135(13) 0.86291(9) 0.11386(15) 0.0148(5) Uani 1 1 d . . .
H296 H 1.0842 0.8899 0.1500 0.018 Uiso 1 1 calc R . .
C300 C 0.9534(3) 0.0290(2) 0.4808(4) 0.0305(13) Uani 0.50 1 d P . .
Cl1 Cl 1.00764(5) 0.01142(3) 0.42412(6) 0.04214(19) Uani 1 1 d . . .
H302 H 0.967(4) 0.066(3) 0.504(4) 0.051 Uiso 0.50 1 d P . .
H301 H 0.897(4) 0.021(2) 0.445(4) 0.051 Uiso 0.50 1 d P . .
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'
B B 0.0090 0.0039 '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'
O O 0.0492 0.0322 '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'
Cl Cl 0.3639 0.7018 '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
O115 Eu1 O145 148.28(5) . . ?
O115 Eu1 O111 70.46(5) . . ?
O145 Eu1 O111 140.88(5) . . ?
O115 Eu1 O141 135.79(5) . . ?
O145 Eu1 O141 70.29(5) . . ?
O111 Eu1 O141 72.49(5) . . ?
O115 Eu1 N172 88.68(6) . . ?
O145 Eu1 N172 74.90(6) . . ?
O111 Eu1 N172 126.32(6) . . ?
O141 Eu1 N172 133.42(6) . . ?
O115 Eu1 N182 73.40(5) . . ?
O145 Eu1 N182 76.11(6) . . ?
O111 Eu1 N182 136.92(6) . . ?
O141 Eu1 N182 123.63(5) . . ?
N172 Eu1 N182 74.58(6) . . ?
O115 Eu1 N161 110.46(6) . . ?
O145 Eu1 N161 87.06(6) . . ?
O111 Eu1 N161 77.12(6) . . ?
O141 Eu1 N161 83.42(6) . . ?
N172 Eu1 N161 64.60(6) . . ?
N182 Eu1 N161 138.68(6) . . ?
O115 Eu1 N191 81.92(6) . . ?
O145 Eu1 N191 92.23(6) . . ?
O111 Eu1 N191 88.78(6) . . ?
O141 Eu1 N191 73.97(6) . . ?
N172 Eu1 N191 137.93(6) . . ?
N182 Eu1 N191 63.42(6) . . ?
N161 Eu1 N191 156.17(6) . . ?
O215 Eu2 O245 146.61(5) . . ?
O215 Eu2 O241 143.02(5) . . ?
O245 Eu2 O241 70.31(5) . . ?
O215 Eu2 O211 70.85(5) . . ?
O245 Eu2 O211 142.54(5) . . ?
O241 Eu2 O211 72.27(5) . . ?
O215 Eu2 N272 81.08(6) . . ?
O245 Eu2 N272 72.98(6) . . ?
O241 Eu2 N272 123.79(5) . . ?
O211 Eu2 N272 132.39(6) . . ?
O215 Eu2 N282 82.60(6) . . ?
O245 Eu2 N282 71.41(6) . . ?
O241 Eu2 N282 126.54(6) . . ?
O211 Eu2 N282 133.57(6) . . ?
N272 Eu2 N282 76.76(6) . . ?
O215 Eu2 N291 100.52(6) . . ?
O245 Eu2 N291 86.73(6) . . ?
O241 Eu2 N291 78.07(6) . . ?
O211 Eu2 N291 83.99(6) . . ?
N272 Eu2 N291 139.81(6) . . ?
N282 Eu2 N291 63.83(6) . . ?
O215 Eu2 N261 97.39(6) . . ?
O245 Eu2 N261 89.96(6) . . ?
O241 Eu2 N261 74.77(6) . . ?
O211 Eu2 N261 81.93(6) . . ?
N272 Eu2 N261 64.10(6) . . ?
N282 Eu2 N261 140.24(6) . . ?
N291 Eu2 N261 152.13(6) . . ?
N171 B1 N181 111.59(19) . . ?
C102 C101 C106 118.0(2) . . ?
C102 C101 C112 118.6(2) . . ?
C106 C101 C112 123.3(2) . . ?
C103 C102 C101 121.3(2) . . ?
C104 C103 C102 120.0(2) . . ?
C105 C104 C103 119.4(2) . . ?
C104 C105 C106 120.4(2) . . ?
C105 C106 C101 120.9(2) . . ?
C112 O111 Eu1 138.01(14) . . ?
O111 C112 C113 123.8(2) . . ?
O111 C112 C101 115.8(2) . . ?
C113 C112 C101 120.41(19) . . ?
C112 C113 C114 123.1(2) . . ?
O115 C114 C113 123.1(2) . . ?
O115 C114 C121 115.33(19) . . ?
C113 C114 C121 121.55(19) . . ?
C114 O115 Eu1 140.31(14) . . ?
C122 C121 C126 118.4(2) . . ?
C122 C121 C114 123.2(2) . . ?
C126 C121 C114 118.3(2) . . ?
C123 C122 C121 120.8(2) . . ?
C124 C123 C122 120.1(2) . . ?
C123 C124 C125 119.8(2) . . ?
C124 C125 C126 120.4(2) . . ?
C125 C126 C121 120.4(2) . . ?
C132 C131 C136 118.0(2) . . ?
C132 C131 C142 118.1(2) . . ?
C136 C131 C142 123.8(2) . . ?
C133 C132 C131 121.2(2) . . ?
C134 C133 C132 120.0(2) . . ?
C135 C134 C133 119.7(2) . . ?
C134 C135 C136 120.9(2) . . ?
C135 C136 C131 120.3(2) . . ?
C142 O141 Eu1 133.92(14) . . ?
O141 C142 C143 123.7(2) . . ?
O141 C142 C131 115.69(19) . . ?
C143 C142 C131 120.56(19) . . ?
C144 C143 C142 123.5(2) . . ?
O145 C144 C143 123.1(2) . . ?
O145 C144 C151 115.10(19) . . ?
C143 C144 C151 121.67(19) . . ?
C144 O145 Eu1 137.46(14) . . ?
C152 C151 C156 118.6(2) . . ?
C152 C151 C144 123.8(2) . . ?
C156 C151 C144 117.57(19) . . ?
C153 C152 C151 120.3(2) . . ?
C154 C153 C152 120.4(2) . . ?
C153 C154 C155 119.7(2) . . ?
C156 C155 C154 120.2(2) . . ?
C155 C156 C151 120.7(2) . . ?
C162 N161 C166 117.5(2) . . ?
C162 N161 Eu1 119.63(15) . . ?
C166 N161 Eu1 122.87(15) . . ?
N161 C162 C163 122.4(2) . . ?
N161 C162 C173 115.6(2) . . ?
C163 C162 C173 122.0(2) . . ?
C162 C163 C164 119.3(2) . . ?
C165 C164 C163 118.4(2) . . ?
C166 C165 C164 119.1(2) . . ?
N161 C166 C165 123.4(2) . . ?
C175 N171 N172 109.8(2) . . ?
C175 N171 B1 126.0(2) . . ?
N172 N171 B1 123.34(19) . . ?
C173 N172 N171 105.99(18) . . ?
C173 N172 Eu1 118.05(14) . . ?
N171 N172 Eu1 131.82(15) . . ?
N172 C173 C174 110.9(2) . . ?
N172 C173 C162 119.2(2) . . ?
C174 C173 C162 129.9(2) . . ?
C175 C174 C173 104.3(2) . . ?
N171 C175 C174 109.0(2) . . ?
C185 N181 N182 109.30(19) . . ?
C185 N181 B1 125.63(19) . . ?
N182 N181 B1 122.61(18) . . ?
C183 N182 N181 106.28(18) . . ?
C183 N182 Eu1 120.20(14) . . ?
N181 N182 Eu1 131.91(15) . . ?
N182 C183 C184 111.0(2) . . ?
N182 C183 C192 118.6(2) . . ?
C184 C183 C192 130.4(2) . . ?
C185 C184 C183 103.7(2) . . ?
N181 C185 C184 109.6(2) . . ?
C196 N191 C192 117.7(2) . . ?
C196 N191 Eu1 121.36(15) . . ?
C192 N191 Eu1 120.98(15) . . ?
N191 C192 C193 122.3(2) . . ?
N191 C192 C183 115.6(2) . . ?
C193 C192 C183 122.2(2) . . ?
C194 C193 C192 119.1(2) . . ?
C193 C194 C195 119.1(2) . . ?
C196 C195 C194 118.4(2) . . ?
N191 C196 C195 123.5(2) . . ?
N281 B2 N271 109.64(19) . . ?
C202 C201 C206 118.6(2) . . ?
C202 C201 C212 117.9(2) . . ?
C206 C201 C212 123.4(2) . . ?
C203 C202 C201 121.2(2) . . ?
C202 C203 C204 119.8(2) . . ?
C205 C204 C203 119.8(2) . . ?
C204 C205 C206 120.5(2) . . ?
C205 C206 C201 120.1(2) . . ?
C212 O211 Eu2 137.67(14) . . ?
O211 C212 C213 124.0(2) . . ?
O211 C212 C201 116.64(19) . . ?
C213 C212 C201 119.4(2) . . ?
C214 C213 C212 123.2(2) . . ?
O215 C214 C213 124.1(2) . . ?
O215 C214 C221 116.22(19) . . ?
C213 C214 C221 119.7(2) . . ?
C214 O215 Eu2 138.66(14) . . ?
C222 C221 C226 118.7(2) . . ?
C222 C221 C214 122.8(2) . . ?
C226 C221 C214 118.5(2) . . ?
C221 C222 C223 121.3(2) . . ?
C224 C223 C222 119.3(3) . . ?
C223 C224 C225 120.2(2) . . ?
C226 C225 C224 120.4(2) . . ?
C225 C226 C221 120.2(2) . . ?
C232 C231 C236 118.5(2) . . ?
C232 C231 C242 123.9(2) . . ?
C236 C231 C242 117.7(2) . . ?
C231 C232 C233 120.8(2) . . ?
C234 C233 C232 120.1(2) . . ?
C233 C234 C235 119.8(2) . . ?
C234 C235 C236 120.0(2) . . ?
C235 C236 C231 120.7(2) . . ?
C242 O241 Eu2 139.06(14) . . ?
O241 C242 C243 123.3(2) . . ?
O241 C242 C231 115.79(19) . . ?
C243 C242 C231 120.9(2) . . ?
C244 C243 C242 122.8(2) . . ?
O245 C244 C243 124.1(2) . . ?
O245 C244 C251 115.58(19) . . ?
C243 C244 C251 120.2(2) . . ?
C244 O245 Eu2 139.20(14) . . ?
C252 C251 C256 118.9(2) . . ?
C252 C251 C244 123.5(2) . . ?
C256 C251 C244 117.6(2) . . ?
C251 C252 C253 120.4(2) . . ?
C254 C253 C252 120.3(2) . . ?
C255 C254 C253 119.5(2) . . ?
C254 C255 C256 120.4(2) . . ?
C255 C256 C251 120.4(2) . . ?
C266 N261 C262 118.25(19) . . ?
C266 N261 Eu2 123.33(15) . . ?
C262 N261 Eu2 117.84(14) . . ?
N261 C262 C263 121.9(2) . . ?
N261 C262 C273 115.7(2) . . ?
C263 C262 C273 122.4(2) . . ?
C264 C263 C262 119.1(2) . . ?
C263 C264 C265 119.2(2) . . ?
C264 C265 C266 118.7(2) . . ?
N261 C266 C265 122.8(2) . . ?
C275 N271 N272 110.01(19) . . ?
C275 N271 B2 127.4(2) . . ?
N272 N271 B2 122.44(18) . . ?
C273 N272 N271 106.18(18) . . ?
C273 N272 Eu2 116.33(14) . . ?
N271 N272 Eu2 127.90(14) . . ?
N272 C273 C274 110.4(2) . . ?
N272 C273 C262 118.9(2) . . ?
C274 C273 C262 130.7(2) . . ?
C275 C274 C273 104.6(2) . . ?
N271 C275 C274 108.8(2) . . ?
C285 N281 N282 109.82(19) . . ?
C285 N281 B2 128.2(2) . . ?
N282 N281 B2 121.69(18) . . ?
C283 N282 N281 105.99(18) . . ?
C283 N282 Eu2 117.38(14) . . ?
N281 N282 Eu2 128.99(13) . . ?
N282 C283 C284 110.6(2) . . ?
N282 C283 C292 118.8(2) . . ?
C284 C283 C292 130.5(2) . . ?
C285 C284 C283 104.2(2) . . ?
N281 C285 C284 109.4(2) . . ?
C296 N291 C292 118.2(2) . . ?
C296 N291 Eu2 121.08(15) . . ?
C292 N291 Eu2 119.58(14) . . ?
N291 C292 C293 122.3(2) . . ?
N291 C292 C283 115.4(2) . . ?
C293 C292 C283 122.3(2) . . ?
C294 C293 C292 118.8(2) . . ?
C295 C294 C293 119.4(2) . . ?
C294 C295 C296 118.7(2) . . ?
N291 C296 C295 122.6(2) . . ?
Cl1 C300 Cl1 105.4(3) . 3_756 ?
C300 Cl1 C300 74.6(3) . 3_756 ?
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
Eu1 O115 2.3102(15) . ?
Eu1 O145 2.3222(15) . ?
Eu1 O111 2.3685(14) . ?
Eu1 O141 2.3788(14) . ?
Eu1 N172 2.5259(19) . ?
Eu1 N182 2.5506(19) . ?
Eu1 N161 2.562(2) . ?
Eu1 N191 2.584(2) . ?
Eu2 O215 2.3336(15) . ?
Eu2 O245 2.3357(15) . ?
Eu2 O241 2.3430(15) . ?
Eu2 O211 2.3585(15) . ?
Eu2 N272 2.5256(18) . ?
Eu2 N282 2.5412(18) . ?
Eu2 N291 2.5651(18) . ?
Eu2 N261 2.5912(18) . ?
B1 N171 1.550(3) . ?
B1 N181 1.558(3) . ?
C101 C102 1.387(3) . ?
C101 C106 1.396(3) . ?
C101 C112 1.507(3) . ?
C102 C103 1.384(3) . ?
C103 C104 1.384(4) . ?
C104 C105 1.382(4) . ?
C105 C106 1.382(3) . ?
O111 C112 1.271(3) . ?
C112 C113 1.403(3) . ?
C113 C114 1.404(3) . ?
C114 O115 1.273(3) . ?
C114 C121 1.492(3) . ?
C121 C122 1.393(3) . ?
C121 C126 1.397(3) . ?
C122 C123 1.387(3) . ?
C123 C124 1.377(4) . ?
C124 C125 1.383(4) . ?
C125 C126 1.384(3) . ?
C131 C132 1.397(3) . ?
C131 C136 1.397(3) . ?
C131 C142 1.506(3) . ?
C132 C133 1.388(3) . ?
C133 C134 1.381(4) . ?
C134 C135 1.375(4) . ?
C135 C136 1.391(3) . ?
O141 C142 1.269(3) . ?
C142 C143 1.406(3) . ?
C143 C144 1.403(3) . ?
C144 O145 1.273(3) . ?
C144 C151 1.497(3) . ?
C151 C152 1.396(3) . ?
C151 C156 1.397(3) . ?
C152 C153 1.390(3) . ?
C153 C154 1.381(4) . ?
C154 C155 1.385(3) . ?
C155 C156 1.383(3) . ?
N161 C162 1.348(3) . ?
N161 C166 1.348(3) . ?
C162 C163 1.384(4) . ?
C162 C173 1.469(3) . ?
C163 C164 1.389(3) . ?
C164 C165 1.384(3) . ?
C165 C166 1.372(3) . ?
N171 C175 1.346(3) . ?
N171 N172 1.362(3) . ?
N172 C173 1.344(3) . ?
C173 C174 1.394(3) . ?
C174 C175 1.377(4) . ?
N181 C185 1.346(3) . ?
N181 N182 1.360(3) . ?
N182 C183 1.344(3) . ?
C183 C184 1.397(3) . ?
C183 C192 1.468(3) . ?
C184 C185 1.377(4) . ?
N191 C196 1.346(3) . ?
N191 C192 1.348(3) . ?
C192 C193 1.391(4) . ?
C193 C194 1.383(4) . ?
C194 C195 1.386(4) . ?
C195 C196 1.379(3) . ?
B2 N281 1.555(3) . ?
B2 N271 1.559(3) . ?
C201 C202 1.390(3) . ?
C201 C206 1.392(3) . ?
C201 C212 1.504(3) . ?
C202 C203 1.379(3) . ?
C203 C204 1.387(4) . ?
C204 C205 1.376(4) . ?
C205 C206 1.392(3) . ?
O211 C212 1.267(3) . ?
C212 C213 1.404(3) . ?
C213 C214 1.401(3) . ?
C214 O215 1.277(3) . ?
C214 C221 1.494(3) . ?
C221 C222 1.386(4) . ?
C221 C226 1.398(3) . ?
C222 C223 1.392(3) . ?
C223 C224 1.383(4) . ?
C224 C225 1.385(4) . ?
C225 C226 1.384(3) . ?
C231 C232 1.387(3) . ?
C231 C236 1.399(3) . ?
C231 C242 1.498(3) . ?
C232 C233 1.390(3) . ?
C233 C234 1.383(4) . ?
C234 C235 1.386(4) . ?
C235 C236 1.386(3) . ?
O241 C242 1.269(3) . ?
C242 C243 1.403(3) . ?
C243 C244 1.402(3) . ?
C244 O245 1.268(3) . ?
C244 C251 1.502(3) . ?
C251 C252 1.387(3) . ?
C251 C256 1.400(3) . ?
C252 C253 1.392(3) . ?
C253 C254 1.390(3) . ?
C254 C255 1.382(4) . ?
C255 C256 1.385(3) . ?
N261 C266 1.342(3) . ?
N261 C262 1.353(3) . ?
C262 C263 1.390(3) . ?
C262 C273 1.461(3) . ?
C263 C264 1.379(3) . ?
C264 C265 1.383(3) . ?
C265 C266 1.385(3) . ?
N271 C275 1.346(3) . ?
N271 N272 1.355(3) . ?
N272 C273 1.348(3) . ?
C273 C274 1.395(3) . ?
C274 C275 1.375(3) . ?
N281 C285 1.341(3) . ?
N281 N282 1.355(3) . ?
N282 C283 1.349(3) . ?
C283 C284 1.396(3) . ?
C283 C292 1.469(3) . ?
C284 C285 1.369(4) . ?
N291 C296 1.344(3) . ?
N291 C292 1.344(3) . ?
C292 C293 1.390(3) . ?
C293 C294 1.381(3) . ?
C294 C295 1.376(4) . ?
C295 C296 1.387(3) . ?
C300 Cl1 1.814(6) . ?
C300 Cl1 1.848(6) 3_756 ?
Cl1 C300 1.848(6) 3_756 ?
