#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014080.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_7014080
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 Er N6 O4'
_chemical_formula_sum            'C46.25 H36.5 B Cl0.5 Er N6 O4'
_chemical_formula_weight         936.11
_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                 116.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.232(3)
_cell_length_b                   26.871(4)
_cell_length_c                   17.501(2)
_cell_measurement_reflns_used    3835
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      42.374
_cell_measurement_theta_min      4.525
_cell_volume                     8118(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.1952
_diffrn_reflns_av_sigmaI/netI    0.2359
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65690
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    2.153
_exptl_absorpt_correction_T_max  0.8135
_exptl_absorpt_correction_T_min  0.4579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.419
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         18254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1919
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                7975
_reflns_number_total             18254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400992d.txt
_cod_data_source_block           imw15g
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8117.8(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.25 H36.50 B Cl0.50 Er N6 O4'
_cod_database_code               7014080
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
Er1 Er 0.49151(3) 0.807191(15) 0.26768(3) 0.02568(13) Uani 1 1 d . . .
B1 B 0.4989(7) 0.6612(4) 0.2566(8) 0.035(3) Uani 1 1 d . . .
H1A H 0.4475 0.6620 0.2065 0.042 Uiso 1 1 calc R . .
H1B H 0.5155 0.6260 0.2685 0.042 Uiso 1 1 calc R . .
C101 C 0.7268(5) 0.7685(3) 0.4925(6) 0.024(2) Uani 1 1 d . . .
C102 C 0.7241(5) 0.7192(4) 0.4643(7) 0.033(3) Uani 1 1 d . . .
H102 H 0.6851 0.7095 0.4101 0.039 Uiso 1 1 calc R . .
C103 C 0.7782(6) 0.6850(4) 0.5154(7) 0.039(3) Uani 1 1 d . . .
H103 H 0.7764 0.6518 0.4960 0.047 Uiso 1 1 calc R . .
C104 C 0.8346(6) 0.6986(4) 0.5940(7) 0.038(3) Uani 1 1 d . . .
H104 H 0.8722 0.6750 0.6285 0.046 Uiso 1 1 calc R . .
C105 C 0.8362(6) 0.7474(4) 0.6231(6) 0.039(3) Uani 1 1 d . . .
H105 H 0.8734 0.7566 0.6786 0.047 Uiso 1 1 calc R . .
C106 C 0.7840(6) 0.7821(4) 0.5712(6) 0.037(3) Uani 1 1 d . . .
H106 H 0.7874 0.8157 0.5897 0.044 Uiso 1 1 calc R . .
O111 O 0.6045(4) 0.7838(2) 0.3791(4) 0.0338(17) Uani 1 1 d . . .
C112 C 0.6663(6) 0.8037(4) 0.4334(6) 0.028(2) Uani 1 1 d . . .
C113 C 0.6798(5) 0.8549(3) 0.4400(6) 0.029(2) Uani 1 1 d . . .
H113 H 0.7291 0.8667 0.4800 0.034 Uiso 1 1 calc R . .
C114 C 0.6236(6) 0.8899(3) 0.3900(6) 0.027(2) Uani 1 1 d . . .
O115 O 0.5556(4) 0.8774(2) 0.3369(4) 0.0316(16) Uani 1 1 d . . .
C121 C 0.6405(6) 0.9447(4) 0.4003(6) 0.030(2) Uani 1 1 d . . .
C122 C 0.5812(6) 0.9771(4) 0.3506(7) 0.040(3) Uani 1 1 d . . .
H122 H 0.5326 0.9640 0.3113 0.047 Uiso 1 1 calc R . .
C123 C 0.5925(6) 1.0275(4) 0.3579(7) 0.041(3) Uani 1 1 d . . .
H123 H 0.5518 1.0494 0.3236 0.049 Uiso 1 1 calc R . .
C124 C 0.6629(7) 1.0466(4) 0.4150(8) 0.044(3) Uani 1 1 d . . .
H124 H 0.6704 1.0817 0.4196 0.053 Uiso 1 1 calc R . .
C125 C 0.7222(7) 1.0155(4) 0.4653(7) 0.039(3) Uani 1 1 d . . .
H125 H 0.7704 1.0287 0.5052 0.047 Uiso 1 1 calc R . .
C126 C 0.7103(6) 0.9649(4) 0.4565(7) 0.039(3) Uani 1 1 d . . .
H126 H 0.7515 0.9432 0.4903 0.047 Uiso 1 1 calc R . .
C131 C 0.3386(6) 0.9379(4) 0.1068(7) 0.031(2) Uani 1 1 d . . .
C132 C 0.3671(6) 0.9727(4) 0.1714(7) 0.037(3) Uani 1 1 d . . .
H132 H 0.3968 0.9620 0.2285 0.045 Uiso 1 1 calc R . .
C133 C 0.3525(6) 1.0233(4) 0.1536(7) 0.041(3) Uani 1 1 d . . .
H133 H 0.3722 1.0470 0.1984 0.049 Uiso 1 1 calc R . .
C134 C 0.3099(6) 1.0388(4) 0.0714(8) 0.047(3) Uani 1 1 d . . .
H134 H 0.3013 1.0734 0.0594 0.056 Uiso 1 1 calc R . .
C135 C 0.2794(6) 1.0048(4) 0.0059(7) 0.043(3) Uani 1 1 d . . .
H135 H 0.2486 1.0156 -0.0508 0.052 Uiso 1 1 calc R . .
C136 C 0.2944(6) 0.9538(4) 0.0240(7) 0.038(3) Uani 1 1 d . . .
H136 H 0.2740 0.9301 -0.0208 0.046 Uiso 1 1 calc R . .
O141 O 0.4164(4) 0.8749(2) 0.1996(4) 0.0294(16) Uani 1 1 d . . .
C142 C 0.3575(5) 0.8838(4) 0.1282(6) 0.028(2) Uani 1 1 d . . .
C143 C 0.3126(6) 0.8470(4) 0.0742(7) 0.040(3) Uani 1 1 d . . .
H143 H 0.2705 0.8566 0.0221 0.047 Uiso 1 1 calc R . .
C144 C 0.3262(5) 0.7962(3) 0.0924(6) 0.028(2) Uani 1 1 d . . .
O145 O 0.3841(4) 0.7783(2) 0.1561(4) 0.0337(17) Uani 1 1 d . . .
C151 C 0.2699(5) 0.7591(4) 0.0335(6) 0.030(2) Uani 1 1 d . . .
C152 C 0.2718(6) 0.7111(4) 0.0645(7) 0.039(3) Uani 1 1 d . . .
H152 H 0.3077 0.7027 0.1209 0.047 Uiso 1 1 calc R . .
C153 C 0.2191(6) 0.6748(4) 0.0104(8) 0.052(3) Uani 1 1 d . . .
H153 H 0.2190 0.6422 0.0311 0.063 Uiso 1 1 calc R . .
C154 C 0.1689(7) 0.6869(4) -0.0710(7) 0.047(3) Uani 1 1 d . . .
H154 H 0.1346 0.6623 -0.1069 0.056 Uiso 1 1 calc R . .
C155 C 0.1672(7) 0.7336(5) -0.1018(7) 0.056(4) Uani 1 1 d . . .
H155 H 0.1317 0.7417 -0.1586 0.067 Uiso 1 1 calc R . .
C156 C 0.2184(7) 0.7699(4) -0.0490(7) 0.052(4) Uani 1 1 d . . .
H156 H 0.2174 0.8025 -0.0706 0.063 Uiso 1 1 calc R . .
N161 N 0.4926(5) 0.6837(3) 0.3336(5) 0.032(2) Uani 1 1 d . . .
N162 N 0.4677(4) 0.7317(3) 0.3331(5) 0.0276(19) Uani 1 1 d . . .
C163 C 0.4607(6) 0.7374(3) 0.4056(6) 0.030(2) Uani 1 1 d . . .
C164 C 0.4794(6) 0.6926(4) 0.4527(7) 0.041(3) Uani 1 1 d . . .
H164 H 0.4785 0.6859 0.5055 0.049 Uiso 1 1 calc R . .
C165 C 0.4992(6) 0.6613(4) 0.4039(7) 0.041(3) Uani 1 1 d . . .
H165 H 0.5156 0.6278 0.4186 0.049 Uiso 1 1 calc R . .
N171 N 0.4372(5) 0.8230(3) 0.3720(5) 0.031(2) Uani 1 1 d . . .
C172 C 0.4389(5) 0.7853(4) 0.4252(6) 0.031(2) Uani 1 1 d . . .
C173 C 0.4260(6) 0.7941(4) 0.4944(6) 0.037(3) Uani 1 1 d . . .
H173 H 0.4293 0.7676 0.5319 0.045 Uiso 1 1 calc R . .
C174 C 0.4079(6) 0.8421(4) 0.5099(7) 0.040(3) Uani 1 1 d . . .
H174 H 0.3986 0.8489 0.5579 0.048 Uiso 1 1 calc R . .
C175 C 0.4037(6) 0.8795(5) 0.4543(7) 0.047(3) Uani 1 1 d . . .
H175 H 0.3895 0.9123 0.4623 0.057 Uiso 1 1 calc R . .
C176 C 0.4200(5) 0.8690(4) 0.3873(6) 0.033(3) Uani 1 1 d . . .
H176 H 0.4192 0.8953 0.3505 0.039 Uiso 1 1 calc R . .
N181 N 0.5601(5) 0.6917(3) 0.2362(5) 0.036(2) Uani 1 1 d . . .
N182 N 0.5467(5) 0.7405(3) 0.2149(5) 0.029(2) Uani 1 1 d . . .
C183 C 0.6062(6) 0.7536(4) 0.1973(6) 0.034(3) Uani 1 1 d . . .
C184 C 0.6548(7) 0.7138(4) 0.2072(8) 0.052(3) Uani 1 1 d . . .
H184 H 0.6998 0.7132 0.1978 0.063 Uiso 1 1 calc R . .
C185 C 0.6235(7) 0.6754(4) 0.2335(7) 0.050(3) Uani 1 1 d . . .
H185 H 0.6440 0.6427 0.2473 0.060 Uiso 1 1 calc R . .
N191 N 0.5645(5) 0.8380(3) 0.1873(5) 0.030(2) Uani 1 1 d . . .
C192 C 0.6119(6) 0.8049(4) 0.1739(6) 0.031(2) Uani 1 1 d . . .
C193 C 0.6608(6) 0.8197(4) 0.1377(6) 0.039(3) Uani 1 1 d . . .
H193 H 0.6927 0.7961 0.1277 0.047 Uiso 1 1 calc R . .
C194 C 0.6620(7) 0.8689(4) 0.1169(7) 0.045(3) Uani 1 1 d . . .
H194 H 0.6956 0.8800 0.0937 0.054 Uiso 1 1 calc R . .
C195 C 0.6132(6) 0.9023(4) 0.1306(7) 0.043(3) Uani 1 1 d . . .
H195 H 0.6133 0.9365 0.1170 0.052 Uiso 1 1 calc R . .
C196 C 0.5640(6) 0.8851(4) 0.1643(6) 0.038(3) Uani 1 1 d . . .
H196 H 0.5292 0.9077 0.1711 0.046 Uiso 1 1 calc R . .
Er2 Er 0.00773(3) 0.995192(15) 0.22597(3) 0.02509(13) Uani 1 1 d . . .
B2 B 0.0384(7) 1.1415(5) 0.2164(8) 0.046(4) Uani 1 1 d . . .
H2A H 0.0267 1.1775 0.2118 0.055 Uiso 1 1 calc R . .
H2B H 0.0914 1.1371 0.2215 0.055 Uiso 1 1 calc R . .
C201 C -0.2165(6) 1.0557(4) 0.2212(6) 0.027(2) Uani 1 1 d . . .
C202 C -0.1943(6) 1.1034(4) 0.2147(7) 0.043(3) Uani 1 1 d . . .
H202 H -0.1464 1.1086 0.2125 0.052 Uiso 1 1 calc R . .
C203 C -0.2392(6) 1.1443(4) 0.2114(7) 0.042(3) Uani 1 1 d . . .
H203 H -0.2236 1.1768 0.2045 0.050 Uiso 1 1 calc R . .
C204 C -0.3079(6) 1.1369(4) 0.2183(7) 0.040(3) Uani 1 1 d . . .
H204 H -0.3391 1.1644 0.2175 0.048 Uiso 1 1 calc R . .
C205 C -0.3299(6) 1.0892(4) 0.2263(7) 0.051(3) Uani 1 1 d . . .
H205 H -0.3768 1.0841 0.2309 0.061 Uiso 1 1 calc R . .
C206 C -0.2854(6) 1.0484(4) 0.2278(7) 0.044(3) Uani 1 1 d . . .
H206 H -0.3016 1.0158 0.2334 0.053 Uiso 1 1 calc R . .
C212 C -0.1648(6) 1.0139(4) 0.2256(6) 0.029(2) Uani 1 1 d . . .
O212 O -0.1077(4) 1.0259(2) 0.2092(4) 0.0310(16) Uani 1 1 d . . .
C213 C -0.1732(6) 0.9647(3) 0.2494(6) 0.027(2) Uani 1 1 d . . .
H213 H -0.2162 0.9575 0.2608 0.033 Uiso 1 1 calc R . .
C214 C -0.1220(6) 0.9262(3) 0.2571(6) 0.027(2) Uani 1 1 d . . .
O215 O -0.0663(4) 0.9301(2) 0.2371(4) 0.0281(16) Uani 1 1 d . . .
C221 C -0.1292(6) 0.8775(4) 0.2939(6) 0.030(2) Uani 1 1 d . . .
C222 C -0.0727(6) 0.8400(4) 0.3073(6) 0.038(3) Uani 1 1 d . . .
H222 H -0.0333 0.8468 0.2900 0.046 Uiso 1 1 calc R . .
C223 C -0.0717(7) 0.7949(4) 0.3436(7) 0.051(3) Uani 1 1 d . . .
H223 H -0.0320 0.7712 0.3529 0.062 Uiso 1 1 calc R . .
C224 C -0.1310(7) 0.7847(4) 0.3666(7) 0.049(3) Uani 1 1 d . . .
H224 H -0.1321 0.7537 0.3919 0.059 Uiso 1 1 calc R . .
C225 C -0.1874(6) 0.8189(4) 0.3531(7) 0.041(3) Uani 1 1 d . . .
H225 H -0.2288 0.8107 0.3666 0.049 Uiso 1 1 calc R . .
C226 C -0.1857(6) 0.8654(4) 0.3200(6) 0.037(3) Uani 1 1 d . . .
H226 H -0.2237 0.8894 0.3150 0.045 Uiso 1 1 calc R . .
C231 C 0.1434(6) 0.8531(4) 0.2205(6) 0.031(2) Uani 1 1 d . . .
C232 C 0.0766(6) 0.8241(4) 0.1828(7) 0.044(3) Uani 1 1 d . . .
H232 H 0.0288 0.8374 0.1771 0.053 Uiso 1 1 calc R . .
C233 C 0.0781(7) 0.7767(4) 0.1535(8) 0.056(4) Uani 1 1 d . . .
H233 H 0.0319 0.7577 0.1271 0.068 Uiso 1 1 calc R . .
C234 C 0.1475(8) 0.7576(4) 0.1632(8) 0.058(4) Uani 1 1 d . . .
H234 H 0.1487 0.7255 0.1410 0.070 Uiso 1 1 calc R . .
C235 C 0.2162(7) 0.7840(4) 0.2047(7) 0.046(3) Uani 1 1 d . . .
H235 H 0.2643 0.7693 0.2140 0.055 Uiso 1 1 calc R . .
C236 C 0.2135(6) 0.8317(4) 0.2322(7) 0.042(3) Uani 1 1 d . . .
H236 H 0.2601 0.8503 0.2594 0.050 Uiso 1 1 calc R . .
O241 O 0.0678(4) 0.9208(2) 0.2250(4) 0.0293(16) Uani 1 1 d . . .
C242 C 0.1360(6) 0.9060(4) 0.2437(6) 0.029(2) Uani 1 1 d . . .
C243 C 0.2013(6) 0.9361(4) 0.2815(6) 0.034(3) Uani 1 1 d . . .
H243 H 0.2509 0.9209 0.3026 0.041 Uiso 1 1 calc R . .
C244 C 0.1979(6) 0.9875(4) 0.2900(6) 0.030(2) Uani 1 1 d . . .
O245 O 0.1342(4) 1.0113(2) 0.2641(4) 0.0296(16) Uani 1 1 d . . .
C251 C 0.2691(6) 1.0190(3) 0.3295(6) 0.026(2) Uani 1 1 d . . .
C252 C 0.2619(6) 1.0684(4) 0.3440(6) 0.035(3) Uani 1 1 d . . .
H252 H 0.2116 1.0820 0.3265 0.041 Uiso 1 1 calc R . .
C253 C 0.3259(6) 1.0991(4) 0.3834(6) 0.037(3) Uani 1 1 d . . .
H253 H 0.3191 1.1333 0.3923 0.044 Uiso 1 1 calc R . .
C254 C 0.3987(7) 1.0802(4) 0.4092(7) 0.049(3) Uani 1 1 d . . .
H254 H 0.4427 1.1012 0.4357 0.059 Uiso 1 1 calc R . .
C255 C 0.4082(6) 1.0304(4) 0.3966(7) 0.042(3) Uani 1 1 d . . .
H255 H 0.4587 1.0168 0.4153 0.051 Uiso 1 1 calc R . .
C256 C 0.3434(5) 1.0002(4) 0.3563(6) 0.034(3) Uani 1 1 d . . .
H256 H 0.3501 0.9661 0.3469 0.041 Uiso 1 1 calc R . .
N261 N -0.0205(4) 1.1143(3) 0.1359(5) 0.033(2) Uani 1 1 d . . .
N262 N -0.0215(5) 1.0651(3) 0.1245(5) 0.032(2) Uani 1 1 d . . .
C263 C -0.0720(5) 1.0558(4) 0.0425(6) 0.031(2) Uani 1 1 d . . .
C264 C -0.1019(6) 1.1002(4) 0.0011(7) 0.041(3) Uani 1 1 d . . .
H264 H -0.1383 1.1044 -0.0567 0.049 Uiso 1 1 calc R . .
C265 C -0.0686(6) 1.1367(4) 0.0602(7) 0.041(3) Uani 1 1 d . . .
H265 H -0.0771 1.1715 0.0507 0.050 Uiso 1 1 calc R . .
N271 N -0.0576(5) 0.9696(3) 0.0740(5) 0.032(2) Uani 1 1 d . . .
C272 C -0.0857(6) 1.0048(4) 0.0133(6) 0.029(2) Uani 1 1 d . . .
C273 C -0.1268(6) 0.9924(4) -0.0735(6) 0.040(3) Uani 1 1 d . . .
H273 H -0.1475 1.0178 -0.1154 0.048 Uiso 1 1 calc R . .
C274 C -0.1365(6) 0.9434(4) -0.0967(7) 0.042(3) Uani 1 1 d . . .
H274 H -0.1632 0.9346 -0.1552 0.051 Uiso 1 1 calc R . .
C275 C -0.1074(5) 0.9065(4) -0.0352(6) 0.036(3) Uani 1 1 d . . .
H275 H -0.1135 0.8722 -0.0499 0.044 Uiso 1 1 calc R . .
C276 C -0.0698(6) 0.9216(4) 0.0469(7) 0.041(3) Uani 1 1 d . . .
H276 H -0.0504 0.8964 0.0892 0.049 Uiso 1 1 calc R . .
N281 N 0.0342(5) 1.1197(3) 0.2975(6) 0.038(2) Uani 1 1 d . . .
N282 N 0.0406(4) 1.0711(3) 0.3155(5) 0.030(2) Uani 1 1 d . . .
C283 C 0.0579(5) 1.0671(4) 0.3996(6) 0.029(2) Uani 1 1 d . . .
C284 C 0.0601(7) 1.1141(4) 0.4344(7) 0.046(3) Uani 1 1 d . . .
H284 H 0.0702 1.1221 0.4913 0.056 Uiso 1 1 calc R . .
C285 C 0.0441(6) 1.1468(4) 0.3666(8) 0.043(3) Uani 1 1 d . . .
H285 H 0.0408 1.1821 0.3688 0.051 Uiso 1 1 calc R . .
N291 N 0.0554(5) 0.9796(3) 0.3826(5) 0.032(2) Uani 1 1 d . . .
C292 C 0.0687(6) 1.0180(4) 0.4369(6) 0.031(2) Uani 1 1 d . . .
C293 C 0.0926(6) 1.0108(4) 0.5225(7) 0.040(3) Uani 1 1 d . . .
H293 H 0.1046 1.0385 0.5601 0.048 Uiso 1 1 calc R . .
C294 C 0.0988(6) 0.9631(4) 0.5530(7) 0.044(3) Uani 1 1 d . . .
H294 H 0.1115 0.9578 0.6114 0.053 Uiso 1 1 calc R . .
C295 C 0.0868(6) 0.9234(4) 0.5001(7) 0.041(3) Uani 1 1 d . . .
H295 H 0.0932 0.8902 0.5207 0.049 Uiso 1 1 calc R . .
C296 C 0.0648(6) 0.9338(4) 0.4147(6) 0.035(3) Uani 1 1 d . . .
H296 H 0.0559 0.9066 0.3769 0.042 Uiso 1 1 calc R . .
Cl1 Cl 0.4967(2) 1.01564(14) 0.0777(3) 0.0850(12) Uani 1 1 d . . .
C500 C 0.4549(16) 0.9720(9) -0.015(2) 0.084(10) Uani 0.50 1 d P . .
H50A H 0.4632 0.9370 0.0044 0.100 Uiso 0.50 1 calc PR . .
H50B H 0.3986 0.9778 -0.0485 0.100 Uiso 0.50 1 calc PR . .
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'
B B 0.0013 0.0007 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O145 Er1 O111 143.8(2) . . ?
O145 Er1 O115 144.4(2) . . ?
O111 Er1 O115 71.7(2) . . ?
O145 Er1 O141 72.5(2) . . ?
O111 Er1 O141 143.7(2) . . ?
O115 Er1 O141 72.0(2) . . ?
O145 Er1 N182 78.9(2) . . ?
O111 Er1 N182 73.4(2) . . ?
O115 Er1 N182 125.4(2) . . ?
O141 Er1 N182 131.1(2) . . ?
O145 Er1 N162 80.4(2) . . ?
O111 Er1 N162 71.2(2) . . ?
O115 Er1 N162 126.8(2) . . ?
O141 Er1 N162 133.4(2) . . ?
N182 Er1 N162 77.0(3) . . ?
O145 Er1 N171 99.9(3) . . ?
O111 Er1 N171 88.3(2) . . ?
O115 Er1 N171 77.0(2) . . ?
O141 Er1 N171 82.8(2) . . ?
N182 Er1 N171 141.6(3) . . ?
N162 Er1 N171 65.1(3) . . ?
O145 Er1 N191 98.7(2) . . ?
O111 Er1 N191 90.7(3) . . ?
O115 Er1 N191 73.9(2) . . ?
O141 Er1 N191 80.1(2) . . ?
N182 Er1 N191 65.9(3) . . ?
N162 Er1 N191 142.2(3) . . ?
N171 Er1 N191 149.6(3) . . ?
N161 B1 N181 110.2(8) . . ?
C106 C101 C102 119.3(9) . . ?
C106 C101 C112 123.7(9) . . ?
C102 C101 C112 117.0(8) . . ?
C103 C102 C101 119.9(9) . . ?
C104 C103 C102 120.5(10) . . ?
C103 C104 C105 119.6(9) . . ?
C106 C105 C104 120.0(10) . . ?
C105 C106 C101 120.5(10) . . ?
C112 O111 Er1 138.6(6) . . ?
O111 C112 C113 124.0(9) . . ?
O111 C112 C101 115.8(8) . . ?
C113 C112 C101 120.3(9) . . ?
C112 C113 C114 122.8(9) . . ?
O115 C114 C113 122.5(9) . . ?
O115 C114 C121 116.5(8) . . ?
C113 C114 C121 120.9(9) . . ?
C114 O115 Er1 138.3(6) . . ?
C126 C121 C122 118.1(9) . . ?
C126 C121 C114 124.3(10) . . ?
C122 C121 C114 117.6(9) . . ?
C123 C122 C121 120.5(10) . . ?
C122 C123 C124 120.0(10) . . ?
C125 C124 C123 120.7(10) . . ?
C124 C125 C126 118.7(11) . . ?
C125 C126 C121 122.0(10) . . ?
C132 C131 C136 119.3(9) . . ?
C132 C131 C142 119.0(9) . . ?
C136 C131 C142 121.7(10) . . ?
C131 C132 C133 120.5(10) . . ?
C134 C133 C132 120.0(10) . . ?
C133 C134 C135 120.6(10) . . ?
C134 C135 C136 119.2(10) . . ?
C131 C136 C135 120.3(10) . . ?
C142 O141 Er1 137.2(6) . . ?
O141 C142 C143 123.4(9) . . ?
O141 C142 C131 115.7(8) . . ?
C143 C142 C131 120.9(9) . . ?
C142 C143 C144 123.1(9) . . ?
O145 C144 C143 124.8(9) . . ?
O145 C144 C151 116.1(8) . . ?
C143 C144 C151 119.2(9) . . ?
C144 O145 Er1 137.7(6) . . ?
C156 C151 C152 119.2(9) . . ?
C156 C151 C144 123.3(9) . . ?
C152 C151 C144 117.5(9) . . ?
C151 C152 C153 119.1(10) . . ?
C154 C153 C152 120.0(11) . . ?
C155 C154 C153 121.1(10) . . ?
C154 C155 C156 119.5(11) . . ?
C151 C156 C155 121.0(11) . . ?
C165 N161 N162 108.9(8) . . ?
C165 N161 B1 128.7(9) . . ?
N162 N161 B1 121.9(8) . . ?
C163 N162 N161 106.3(7) . . ?
C163 N162 Er1 117.5(6) . . ?
N161 N162 Er1 129.7(6) . . ?
N162 C163 C164 110.5(9) . . ?
N162 C163 C172 119.1(8) . . ?
C164 C163 C172 130.4(10) . . ?
C165 C164 C163 103.3(9) . . ?
N161 C165 C164 111.1(9) . . ?
C176 N171 C172 118.9(9) . . ?
C176 N171 Er1 121.4(7) . . ?
C172 N171 Er1 118.5(6) . . ?
C173 C172 N171 121.4(10) . . ?
C173 C172 C163 123.5(10) . . ?
N171 C172 C163 115.0(9) . . ?
C172 C173 C174 119.5(10) . . ?
C175 C174 C173 118.7(10) . . ?
C176 C175 C174 119.4(11) . . ?
N171 C176 C175 122.0(10) . . ?
C185 N181 N182 112.3(9) . . ?
C185 N181 B1 128.5(9) . . ?
N182 N181 B1 119.2(8) . . ?
N181 N182 C183 103.7(8) . . ?
N181 N182 Er1 131.4(6) . . ?
C183 N182 Er1 116.2(6) . . ?
N182 C183 C184 111.3(9) . . ?
N182 C183 C192 119.1(9) . . ?
C184 C183 C192 129.6(10) . . ?
C185 C184 C183 104.6(10) . . ?
N181 C185 C184 108.2(10) . . ?
C196 N191 C192 119.0(9) . . ?
C196 N191 Er1 123.4(7) . . ?
C192 N191 Er1 117.3(6) . . ?
N191 C192 C193 121.5(9) . . ?
N191 C192 C183 115.4(9) . . ?
C193 C192 C183 123.1(9) . . ?
C194 C193 C192 119.0(10) . . ?
C193 C194 C195 118.9(11) . . ?
C194 C195 C196 119.4(10) . . ?
N191 C196 C195 122.0(10) . . ?
O245 Er2 O212 146.5(2) . . ?
O245 Er2 O241 72.1(2) . . ?
O212 Er2 O241 141.2(2) . . ?
O245 Er2 O215 137.7(2) . . ?
O212 Er2 O215 71.5(2) . . ?
O241 Er2 O215 71.1(2) . . ?
O245 Er2 N262 86.6(2) . . ?
O212 Er2 N262 74.3(2) . . ?
O241 Er2 N262 127.4(2) . . ?
O215 Er2 N262 132.8(2) . . ?
O245 Er2 N282 73.4(2) . . ?
O212 Er2 N282 75.2(2) . . ?
O241 Er2 N282 136.6(2) . . ?
O215 Er2 N282 124.3(2) . . ?
N262 Er2 N282 75.1(3) . . ?
O245 Er2 N271 109.8(2) . . ?
O212 Er2 N271 87.6(2) . . ?
O241 Er2 N271 76.8(2) . . ?
O215 Er2 N271 80.9(2) . . ?
N262 Er2 N271 66.1(3) . . ?
N282 Er2 N271 140.6(3) . . ?
O245 Er2 N291 83.2(2) . . ?
O212 Er2 N291 93.9(2) . . ?
O241 Er2 N291 85.5(2) . . ?
O215 Er2 N291 74.0(2) . . ?
N262 Er2 N291 140.1(3) . . ?
N282 Er2 N291 65.1(3) . . ?
N271 Er2 N291 152.9(3) . . ?
N261 B2 N281 109.8(9) . . ?
C202 C201 C206 118.7(9) . . ?
C202 C201 C212 119.2(9) . . ?
C206 C201 C212 122.0(9) . . ?
C201 C202 C203 122.4(10) . . ?
C202 C203 C204 118.8(10) . . ?
C205 C204 C203 119.2(10) . . ?
C204 C205 C206 121.6(10) . . ?
C205 C206 C201 119.3(10) . . ?
O212 C212 C213 121.2(9) . . ?
O212 C212 C201 114.5(9) . . ?
C213 C212 C201 124.3(9) . . ?
C212 O212 Er2 139.5(6) . . ?
C214 C213 C212 123.5(10) . . ?
O215 C214 C213 124.1(9) . . ?
O215 C214 C221 116.2(9) . . ?
C213 C214 C221 119.7(9) . . ?
C214 O215 Er2 135.2(6) . . ?
C226 C221 C222 115.5(9) . . ?
C226 C221 C214 125.5(9) . . ?
C222 C221 C214 118.9(9) . . ?
C223 C222 C221 124.0(11) . . ?
C222 C223 C224 117.5(11) . . ?
C225 C224 C223 120.7(10) . . ?
C224 C225 C226 121.1(10) . . ?
C225 C226 C221 121.0(10) . . ?
C232 C231 C236 117.9(9) . . ?
C232 C231 C242 118.6(9) . . ?
C236 C231 C242 123.5(10) . . ?
C233 C232 C231 121.8(10) . . ?
C234 C233 C232 118.6(11) . . ?
C233 C234 C235 121.7(11) . . ?
C236 C235 C234 118.8(11) . . ?
C235 C236 C231 121.0(10) . . ?
C242 O241 Er2 137.1(6) . . ?
O241 C242 C243 123.6(9) . . ?
O241 C242 C231 116.0(9) . . ?
C243 C242 C231 120.3(9) . . ?
C242 C243 C244 123.5(9) . . ?
O245 C244 C243 122.9(9) . . ?
O245 C244 C251 114.8(9) . . ?
C243 C244 C251 122.3(9) . . ?
C244 O245 Er2 138.4(6) . . ?
C252 C251 C256 117.6(9) . . ?
C252 C251 C244 119.2(9) . . ?
C256 C251 C244 123.1(9) . . ?
C251 C252 C253 121.9(10) . . ?
C254 C253 C252 119.9(10) . . ?
C253 C254 C255 119.7(10) . . ?
C254 C255 C256 119.6(10) . . ?
C255 C256 C251 121.2(10) . . ?
N262 N261 C265 109.3(8) . . ?
N262 N261 B2 123.9(9) . . ?
C265 N261 B2 125.7(9) . . ?
N261 N262 C263 107.2(8) . . ?
N261 N262 Er2 131.4(6) . . ?
C263 N262 Er2 116.8(6) . . ?
N262 C263 C264 109.6(9) . . ?
N262 C263 C272 118.9(8) . . ?
C264 C263 C272 131.6(10) . . ?
C265 C264 C263 106.0(10) . . ?
C264 C265 N261 107.9(9) . . ?
C272 N271 C276 116.4(9) . . ?
C272 N271 Er2 119.1(6) . . ?
C276 N271 Er2 124.4(7) . . ?
N271 C272 C273 121.6(9) . . ?
N271 C272 C263 116.1(9) . . ?
C273 C272 C263 122.3(9) . . ?
C274 C273 C272 119.1(10) . . ?
C273 C274 C275 120.1(10) . . ?
C276 C275 C274 117.0(11) . . ?
C275 C276 N271 125.7(11) . . ?
N282 N281 C285 110.7(9) . . ?
N282 N281 B2 122.7(9) . . ?
C285 N281 B2 124.5(9) . . ?
N281 N282 C283 106.7(8) . . ?
N281 N282 Er2 133.1(7) . . ?
C283 N282 Er2 119.3(6) . . ?
N282 C283 C284 110.2(9) . . ?
N282 C283 C292 118.7(9) . . ?
C284 C283 C292 131.1(10) . . ?
C283 C284 C285 104.2(10) . . ?
N281 C285 C284 108.2(9) . . ?
C296 N291 C292 117.5(9) . . ?
C296 N291 Er2 122.0(7) . . ?
C292 N291 Er2 120.4(6) . . ?
N291 C292 C293 121.9(10) . . ?
N291 C292 C283 115.7(9) . . ?
C293 C292 C283 122.3(10) . . ?
C292 C293 C294 119.0(10) . . ?
C295 C294 C293 120.4(11) . . ?
C294 C295 C296 116.9(10) . . ?
N291 C296 C295 124.1(9) . . ?
C500 Cl1 C500 73.7(13) 3_675 . ?
Cl1 C500 Cl1 106.3(13) 3_675 . ?
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
Er1 O145 2.264(6) . ?
Er1 O111 2.278(6) . ?
Er1 O115 2.286(6) . ?
Er1 O141 2.301(6) . ?
Er1 N182 2.462(7) . ?
Er1 N162 2.469(7) . ?
Er1 N171 2.508(8) . ?
Er1 N191 2.525(8) . ?
B1 N161 1.530(13) . ?
B1 N181 1.600(13) . ?
C101 C106 1.381(12) . ?
C101 C102 1.406(12) . ?
C101 C112 1.502(12) . ?
C102 C103 1.382(13) . ?
C103 C104 1.374(14) . ?
C104 C105 1.403(13) . ?
C105 C106 1.378(13) . ?
O111 C112 1.267(10) . ?
C112 C113 1.395(12) . ?
C113 C114 1.409(12) . ?
C114 O115 1.272(10) . ?
C114 C121 1.501(13) . ?
C121 C126 1.378(13) . ?
C121 C122 1.394(13) . ?
C122 C123 1.371(13) . ?
C123 C124 1.379(14) . ?
C124 C125 1.375(14) . ?
C125 C126 1.378(13) . ?
C131 C132 1.379(13) . ?
C131 C136 1.385(13) . ?
C131 C142 1.506(13) . ?
C132 C133 1.397(13) . ?
C133 C134 1.369(14) . ?
C134 C135 1.380(14) . ?
C135 C136 1.408(13) . ?
O141 C142 1.287(10) . ?
C142 C143 1.376(13) . ?
C143 C144 1.401(13) . ?
C144 O145 1.272(10) . ?
C144 C151 1.499(12) . ?
C151 C156 1.375(13) . ?
C151 C152 1.392(13) . ?
C152 C153 1.424(14) . ?
C153 C154 1.361(15) . ?
C154 C155 1.362(14) . ?
C155 C156 1.403(13) . ?
N161 C165 1.325(12) . ?
N161 N162 1.375(9) . ?
N162 C163 1.342(11) . ?
C163 C164 1.412(12) . ?
C163 C172 1.443(13) . ?
C164 C165 1.368(14) . ?
N171 C176 1.336(11) . ?
N171 C172 1.366(11) . ?
C172 C173 1.359(13) . ?
C173 C174 1.395(14) . ?
C174 C175 1.375(14) . ?
C175 C176 1.372(14) . ?
N181 C185 1.315(13) . ?
N181 N182 1.355(10) . ?
N182 C183 1.356(12) . ?
C183 C184 1.379(13) . ?
C183 C192 1.455(13) . ?
C184 C185 1.372(15) . ?
N191 C196 1.326(11) . ?
N191 C192 1.367(11) . ?
C192 C193 1.404(13) . ?
C193 C194 1.374(13) . ?
C194 C195 1.394(14) . ?
C195 C196 1.396(14) . ?
Er2 O245 2.263(6) . ?
Er2 O212 2.264(6) . ?
Er2 O241 2.311(6) . ?
Er2 O215 2.316(6) . ?
Er2 N262 2.473(7) . ?
Er2 N282 2.480(8) . ?
Er2 N271 2.486(8) . ?
Er2 N291 2.513(8) . ?
B2 N261 1.548(14) . ?
B2 N281 1.569(15) . ?
C201 C202 1.371(13) . ?
C201 C206 1.395(13) . ?
C201 C212 1.479(13) . ?
C202 C203 1.383(13) . ?
C203 C204 1.391(14) . ?
C204 C205 1.377(14) . ?
C205 C206 1.383(14) . ?
C212 O212 1.293(11) . ?
C212 C213 1.417(12) . ?
C213 C214 1.393(12) . ?
C214 O215 1.269(10) . ?
C214 C221 1.494(13) . ?
C221 C226 1.390(13) . ?
C221 C222 1.422(13) . ?
C222 C223 1.365(13) . ?
C223 C224 1.393(15) . ?
C224 C225 1.359(14) . ?
C225 C226 1.384(13) . ?
C231 C232 1.395(13) . ?
C231 C236 1.396(13) . ?
C231 C242 1.502(13) . ?
C232 C233 1.378(14) . ?
C233 C234 1.368(15) . ?
C234 C235 1.389(15) . ?
C235 C236 1.379(13) . ?
O241 C242 1.268(10) . ?
C242 C243 1.393(13) . ?
C243 C244 1.391(13) . ?
C244 O245 1.275(11) . ?
C244 C251 1.496(13) . ?
C251 C252 1.368(13) . ?
C251 C256 1.388(13) . ?
C252 C253 1.387(12) . ?
C253 C254 1.366(14) . ?
C254 C255 1.382(14) . ?
C255 C256 1.391(13) . ?
N261 N262 1.337(10) . ?
N261 C265 1.376(12) . ?
N262 C263 1.355(12) . ?
C263 C264 1.382(13) . ?
C263 C272 1.446(13) . ?
C264 C265 1.363(14) . ?
N271 C272 1.347(11) . ?
N271 C276 1.358(12) . ?
C272 C273 1.410(13) . ?
C273 C274 1.367(14) . ?
C274 C275 1.387(14) . ?
C275 C276 1.354(13) . ?
N281 N282 1.336(10) . ?
N281 C285 1.352(12) . ?
N282 C283 1.361(12) . ?
C283 C284 1.397(13) . ?
C283 C292 1.444(13) . ?
C284 C285 1.398(14) . ?
N291 C296 1.332(11) . ?
N291 C292 1.349(12) . ?
C292 C293 1.374(13) . ?
C293 C294 1.373(14) . ?
C294 C295 1.364(14) . ?
C295 C296 1.390(13) . ?
Cl1 C500 1.75(3) 3_675 ?
Cl1 C500 1.88(3) . ?
C500 Cl1 1.75(3) 3_675 ?
