#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014084.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_7014084
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 N6 O4 Yb'
_chemical_formula_sum            'C46.25 H36.5 B Cl0.5 N6 O4 Yb'
_chemical_formula_weight         941.89
_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                 115.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.133(4)
_cell_length_b                   26.895(5)
_cell_length_c                   17.426(4)
_cell_measurement_reflns_used    15279
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.906
_cell_measurement_theta_min      4.476
_cell_volume                     8065(4)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXS'
_computing_molecular_graphics    SHELXS
_computing_publication_material  SHELXS/XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57155
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         18498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                14393
_reflns_number_total             18498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400992d.txt
_cod_data_source_block           minniem
_cod_original_cell_volume        8065(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C46.25 H36.50 B Cl0.50 N6 O4 Yb'
_cod_database_code               7014084
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
Yb1 Yb 1.008794(7) 0.307775(4) 0.230848(7) 0.01562(3) Uani 1 1 d . . .
B1 B 1.0010(2) 0.16202(13) 0.2420(2) 0.0261(8) Uani 1 1 d . . .
C101 C 0.85996(16) 0.44432(10) 0.09987(17) 0.0178(6) Uani 1 1 d . . .
C102 C 0.78916(17) 0.46461(10) 0.04282(17) 0.0215(6) Uani 1 1 d . . .
H102 H 0.7479 0.4432 0.0081 0.026 Uiso 1 1 calc R . .
C103 C 0.77826(19) 0.51596(11) 0.03624(19) 0.0255(7) Uani 1 1 d . . .
H103 H 0.7301 0.5294 -0.0036 0.031 Uiso 1 1 calc R . .
C104 C 0.83759(19) 0.54731(11) 0.0877(2) 0.0272(7) Uani 1 1 d . . .
H104 H 0.8300 0.5823 0.0836 0.033 Uiso 1 1 calc R . .
C105 C 0.90777(19) 0.52775(11) 0.1448(2) 0.0293(7) Uani 1 1 d . . .
H105 H 0.9485 0.5493 0.1799 0.035 Uiso 1 1 calc R . .
C106 C 0.91908(18) 0.47674(10) 0.15135(19) 0.0254(7) Uani 1 1 d . . .
H106 H 0.9675 0.4636 0.1912 0.030 Uiso 1 1 calc R . .
O111 O 0.94508(11) 0.37768(7) 0.16238(11) 0.0186(4) Uani 1 1 d . . .
C112 C 0.87701(16) 0.38967(10) 0.10912(16) 0.0176(6) Uani 1 1 d . . .
C113 C 0.81982(17) 0.35513(10) 0.06042(17) 0.0201(6) Uani 1 1 d . . .
H113 H 0.7698 0.3668 0.0221 0.024 Uiso 1 1 calc R . .
C114 C 0.83428(16) 0.30391(10) 0.06659(16) 0.0175(6) Uani 1 1 d . . .
O115 O 0.89661(11) 0.28414(7) 0.12077(11) 0.0204(4) Uani 1 1 d . . .
C121 C 0.77443(16) 0.26836(10) 0.00910(17) 0.0188(6) Uani 1 1 d . . .
C122 C 0.71582(17) 0.28166(11) -0.07086(18) 0.0241(6) Uani 1 1 d . . .
H122 H 0.7122 0.3150 -0.0902 0.029 Uiso 1 1 calc R . .
C123 C 0.66294(18) 0.24631(11) -0.12215(19) 0.0281(7) Uani 1 1 d . . .
H123 H 0.6242 0.2554 -0.1770 0.034 Uiso 1 1 calc R . .
C124 C 0.66653(18) 0.19793(11) -0.0935(2) 0.0276(7) Uani 1 1 d . . .
H124 H 0.6299 0.1739 -0.1283 0.033 Uiso 1 1 calc R . .
C125 C 0.72370(18) 0.18468(11) -0.01412(19) 0.0255(7) Uani 1 1 d . . .
H125 H 0.7258 0.1516 0.0059 0.031 Uiso 1 1 calc R . .
C126 C 0.77774(17) 0.21909(10) 0.03627(18) 0.0219(6) Uani 1 1 d . . .
H126 H 0.8176 0.2092 0.0899 0.026 Uiso 1 1 calc R . .
C131 C 1.16138(17) 0.43772(10) 0.39181(17) 0.0211(6) Uani 1 1 d . . .
C132 C 1.20551(18) 0.45374(11) 0.47548(18) 0.0274(7) Uani 1 1 d . . .
H132 H 1.2255 0.4302 0.5205 0.033 Uiso 1 1 calc R . .
C133 C 1.2203(2) 0.50410(11) 0.4931(2) 0.0334(8) Uani 1 1 d . . .
H133 H 1.2506 0.5148 0.5501 0.040 Uiso 1 1 calc R . .
C134 C 1.19115(19) 0.53854(11) 0.4281(2) 0.0319(8) Uani 1 1 d . . .
H134 H 1.2002 0.5730 0.4406 0.038 Uiso 1 1 calc R . .
C135 C 1.14855(19) 0.52288(11) 0.3446(2) 0.0294(7) Uani 1 1 d . . .
H135 H 1.1298 0.5465 0.2995 0.035 Uiso 1 1 calc R . .
C136 C 1.13343(18) 0.47293(10) 0.32688(18) 0.0238(6) Uani 1 1 d . . .
H136 H 1.1036 0.4625 0.2696 0.029 Uiso 1 1 calc R . .
O141 O 1.08342(11) 0.37524(7) 0.29775(11) 0.0202(4) Uani 1 1 d . . .
C142 C 1.14165(16) 0.38395(10) 0.36898(16) 0.0182(6) Uani 1 1 d . . .
C143 C 1.18764(18) 0.34694(10) 0.42410(17) 0.0231(6) Uani 1 1 d . . .
H143 H 1.2304 0.3566 0.4756 0.028 Uiso 1 1 calc R . .
C144 C 1.17349(17) 0.29636(10) 0.40683(17) 0.0200(6) Uani 1 1 d . . .
O145 O 1.11538(11) 0.27890(7) 0.34171(11) 0.0206(4) Uani 1 1 d . . .
C151 C 1.22920(17) 0.25862(10) 0.46417(17) 0.0214(6) Uani 1 1 d . . .
C152 C 1.2817(2) 0.26962(12) 0.54810(19) 0.0339(8) Uani 1 1 d . . .
H152 H 1.2833 0.3021 0.5702 0.041 Uiso 1 1 calc R . .
C153 C 1.3315(2) 0.23305(13) 0.5991(2) 0.0448(10) Uani 1 1 d . . .
H153 H 1.3665 0.2406 0.6565 0.054 Uiso 1 1 calc R . .
C154 C 1.3309(2) 0.18628(12) 0.5679(2) 0.0365(8) Uani 1 1 d . . .
H154 H 1.3656 0.1617 0.6033 0.044 Uiso 1 1 calc R . .
C155 C 1.27963(18) 0.17489(11) 0.4848(2) 0.0303(7) Uani 1 1 d . . .
H155 H 1.2793 0.1425 0.4630 0.036 Uiso 1 1 calc R . .
C156 C 1.22866(17) 0.21089(10) 0.43323(19) 0.0243(6) Uani 1 1 d . . .
H156 H 1.1931 0.2028 0.3763 0.029 Uiso 1 1 calc R . .
N161 N 1.00861(14) 0.18497(8) 0.16495(14) 0.0203(5) Uani 1 1 d . . .
N162 N 1.03304(13) 0.23242(8) 0.16555(14) 0.0183(5) Uani 1 1 d . . .
C163 C 1.04062(16) 0.23846(10) 0.09302(16) 0.0189(6) Uani 1 1 d . . .
C164 C 1.02179(18) 0.19462(10) 0.04561(18) 0.0264(7) Uani 1 1 d . . .
H164 H 1.0228 0.1885 -0.0076 0.032 Uiso 1 1 calc R . .
C165 C 1.00150(18) 0.16228(11) 0.09319(18) 0.0255(7) Uani 1 1 d . . .
H165 H 0.9849 0.1289 0.0778 0.031 Uiso 1 1 calc R . .
N171 N 1.06289(13) 0.32414(8) 0.12745(13) 0.0183(5) Uani 1 1 d . . .
C172 C 1.06078(16) 0.28759(10) 0.07327(16) 0.0185(6) Uani 1 1 d . . .
C173 C 1.07490(17) 0.29654(11) 0.00276(18) 0.0237(6) Uani 1 1 d . . .
H173 H 1.0724 0.2702 -0.0347 0.028 Uiso 1 1 calc R . .
C174 C 1.09262(17) 0.34409(11) -0.01201(18) 0.0254(7) Uani 1 1 d . . .
H174 H 1.1022 0.3511 -0.0600 0.030 Uiso 1 1 calc R . .
C175 C 1.09634(17) 0.38134(11) 0.04359(17) 0.0232(6) Uani 1 1 d . . .
H175 H 1.1098 0.4142 0.0354 0.028 Uiso 1 1 calc R . .
C176 C 1.08021(16) 0.37028(10) 0.11181(17) 0.0210(6) Uani 1 1 d . . .
H176 H 1.0815 0.3964 0.1491 0.025 Uiso 1 1 calc R . .
N181 N 0.94269(16) 0.19283(8) 0.26197(15) 0.0240(6) Uani 1 1 d . . .
N182 N 0.95276(14) 0.24173(8) 0.28361(14) 0.0205(5) Uani 1 1 d . . .
C183 C 0.89389(18) 0.25463(10) 0.30186(18) 0.0225(6) Uani 1 1 d . . .
C184 C 0.8453(2) 0.21435(11) 0.2929(2) 0.0310(7) Uani 1 1 d . . .
H184 H 0.8001 0.2133 0.3024 0.037 Uiso 1 1 calc R . .
C185 C 0.8783(2) 0.17649(11) 0.2672(2) 0.0309(7) Uani 1 1 d . . .
H185 H 0.8586 0.1435 0.2548 0.037 Uiso 1 1 calc R . .
N191 N 0.93731(14) 0.33820(8) 0.31290(14) 0.0207(5) Uani 1 1 d . . .
C192 C 0.88934(17) 0.30612(10) 0.32614(17) 0.0209(6) Uani 1 1 d . . .
C193 C 0.83996(18) 0.32095(11) 0.36139(18) 0.0267(7) Uani 1 1 d . . .
H193 H 0.8073 0.2975 0.3707 0.032 Uiso 1 1 calc R . .
C194 C 0.83905(19) 0.37046(11) 0.38276(19) 0.0297(7) Uani 1 1 d . . .
H194 H 0.8053 0.3816 0.4061 0.036 Uiso 1 1 calc R . .
C195 C 0.88804(19) 0.40341(11) 0.36953(19) 0.0289(7) Uani 1 1 d . . .
H195 H 0.8890 0.4375 0.3844 0.035 Uiso 1 1 calc R . .
C196 C 0.93565(18) 0.38623(11) 0.33434(17) 0.0248(6) Uani 1 1 d . . .
H196 H 0.9687 0.4093 0.3248 0.030 Uiso 1 1 calc R . .
Yb2 Yb 0.492321(7) 0.495870(4) 0.273840(7) 0.01537(3) Uani 1 1 d . . .
B2 B 0.4620(2) 0.64204(13) 0.2835(2) 0.0258(8) Uani 1 1 d . . .
C201 C 0.35600(17) 0.35417(10) 0.27722(17) 0.0200(6) Uani 1 1 d . . .
C202 C 0.28618(19) 0.33327(11) 0.26662(19) 0.0269(7) Uani 1 1 d . . .
H202 H 0.2397 0.3522 0.2405 0.032 Uiso 1 1 calc R . .
C203 C 0.2830(2) 0.28506(11) 0.2937(2) 0.0331(8) Uani 1 1 d . . .
H203 H 0.2346 0.2710 0.2850 0.040 Uiso 1 1 calc R . .
C204 C 0.3507(2) 0.25760(12) 0.3332(2) 0.0355(8) Uani 1 1 d . . .
H204 H 0.3491 0.2250 0.3535 0.043 Uiso 1 1 calc R . .
C205 C 0.4207(2) 0.27763(11) 0.3431(2) 0.0344(8) Uani 1 1 d . . .
H205 H 0.4670 0.2586 0.3692 0.041 Uiso 1 1 calc R . .
C206 C 0.42324(18) 0.32552(11) 0.31485(19) 0.0261(7) Uani 1 1 d . . .
H206 H 0.4714 0.3389 0.3213 0.031 Uiso 1 1 calc R . .
O211 O 0.43240(11) 0.42262(7) 0.27508(12) 0.0196(4) Uani 1 1 d . . .
C212 C 0.36392(17) 0.40736(10) 0.25506(16) 0.0180(6) Uani 1 1 d . . .
C213 C 0.29839(17) 0.43767(10) 0.21660(17) 0.0216(6) Uani 1 1 d . . .
H213 H 0.2484 0.4227 0.1947 0.026 Uiso 1 1 calc R . .
C214 C 0.30346(17) 0.48917(10) 0.20903(16) 0.0186(6) Uani 1 1 d . . .
O215 O 0.36769(11) 0.51253(7) 0.23712(11) 0.0186(4) Uani 1 1 d . . .
C221 C 0.23191(16) 0.52070(10) 0.16943(16) 0.0178(6) Uani 1 1 d . . .
C222 C 0.15702(18) 0.50200(11) 0.14217(18) 0.0238(6) Uani 1 1 d . . .
H222 H 0.1499 0.4679 0.1509 0.029 Uiso 1 1 calc R . .
C223 C 0.09265(18) 0.53237(12) 0.10256(19) 0.0312(7) Uani 1 1 d . . .
H223 H 0.0419 0.5190 0.0840 0.037 Uiso 1 1 calc R . .
C224 C 0.10239(19) 0.58193(12) 0.09019(19) 0.0300(7) Uani 1 1 d . . .
H224 H 0.0584 0.6029 0.0629 0.036 Uiso 1 1 calc R . .
C225 C 0.17649(18) 0.60112(11) 0.11763(17) 0.0257(7) Uani 1 1 d . . .
H225 H 0.1832 0.6354 0.1093 0.031 Uiso 1 1 calc R . .
C226 C 0.24060(17) 0.57113(10) 0.15679(17) 0.0218(6) Uani 1 1 d . . .
H226 H 0.2912 0.5848 0.1754 0.026 Uiso 1 1 calc R . .
C231 C 0.71671(16) 0.55585(10) 0.27964(16) 0.0183(6) Uani 1 1 d . . .
C232 C 0.78617(18) 0.54962(11) 0.27324(19) 0.0256(7) Uani 1 1 d . . .
H232 H 0.8031 0.5172 0.2675 0.031 Uiso 1 1 calc R . .
C233 C 0.83067(19) 0.59056(12) 0.2752(2) 0.0311(7) Uani 1 1 d . . .
H233 H 0.8783 0.5860 0.2714 0.037 Uiso 1 1 calc R . .
C234 C 0.80651(19) 0.63798(11) 0.28265(18) 0.0280(7) Uani 1 1 d . . .
H234 H 0.8372 0.6660 0.2836 0.034 Uiso 1 1 calc R . .
C235 C 0.73802(19) 0.64431(11) 0.28860(19) 0.0295(7) Uani 1 1 d . . .
H235 H 0.7212 0.6769 0.2935 0.035 Uiso 1 1 calc R . .
C236 C 0.69303(18) 0.60364(11) 0.28749(18) 0.0260(7) Uani 1 1 d . . .
H236 H 0.6458 0.6085 0.2921 0.031 Uiso 1 1 calc R . .
O241 O 0.60664(11) 0.52609(7) 0.29023(12) 0.0204(4) Uani 1 1 d . . .
C242 C 0.66318(16) 0.51402(10) 0.27511(16) 0.0178(6) Uani 1 1 d . . .
C243 C 0.67335(17) 0.46583(10) 0.25066(17) 0.0199(6) Uani 1 1 d . . .
H243 H 0.7165 0.4594 0.2388 0.024 Uiso 1 1 calc R . .
C244 C 0.62192(16) 0.42689(10) 0.24317(16) 0.0174(6) Uani 1 1 d . . .
O245 O 0.56604(11) 0.43088(7) 0.26301(11) 0.0190(4) Uani 1 1 d . . .
C251 C 0.62845(16) 0.37719(10) 0.20630(16) 0.0187(6) Uani 1 1 d . . .
C252 C 0.68680(18) 0.36549(10) 0.18195(18) 0.0241(6) Uani 1 1 d . . .
H252 H 0.7257 0.3893 0.1888 0.029 Uiso 1 1 calc R . .
C253 C 0.6883(2) 0.31909(12) 0.1477(2) 0.0323(8) Uani 1 1 d . . .
H253 H 0.7292 0.3111 0.1328 0.039 Uiso 1 1 calc R . .
C254 C 0.6312(2) 0.28441(11) 0.1352(2) 0.0332(8) Uani 1 1 d . . .
H254 H 0.6323 0.2529 0.1111 0.040 Uiso 1 1 calc R . .
C255 C 0.5724(2) 0.29571(11) 0.15780(19) 0.0307(7) Uani 1 1 d . . .
H255 H 0.5325 0.2722 0.1486 0.037 Uiso 1 1 calc R . .
C256 C 0.57163(18) 0.34145(10) 0.19404(18) 0.0228(6) Uani 1 1 d . . .
H256 H 0.5317 0.3486 0.2108 0.027 Uiso 1 1 calc R . .
N261 N 0.52041(14) 0.61487(8) 0.36461(15) 0.0221(5) Uani 1 1 d . . .
N262 N 0.52159(14) 0.56471(8) 0.37527(14) 0.0198(5) Uani 1 1 d . . .
C263 C 0.57134(17) 0.55578(10) 0.45685(17) 0.0207(6) Uani 1 1 d . . .
C264 C 0.60222(18) 0.60036(11) 0.49973(19) 0.0281(7) Uani 1 1 d . . .
H264 H 0.6384 0.6046 0.5577 0.034 Uiso 1 1 calc R . .
C265 C 0.56868(19) 0.63622(11) 0.4396(2) 0.0292(7) Uani 1 1 d . . .
H265 H 0.5777 0.6709 0.4487 0.035 Uiso 1 1 calc R . .
N271 N 0.55787(14) 0.46952(8) 0.42502(14) 0.0206(5) Uani 1 1 d . . .
C272 C 0.58620(16) 0.50446(10) 0.48666(17) 0.0199(6) Uani 1 1 d . . .
C273 C 0.62544(18) 0.49208(11) 0.57241(18) 0.0269(7) Uani 1 1 d . . .
H273 H 0.6457 0.5174 0.6144 0.032 Uiso 1 1 calc R . .
C274 C 0.63483(19) 0.44279(12) 0.59629(18) 0.0289(7) Uani 1 1 d . . .
H274 H 0.6604 0.4337 0.6548 0.035 Uiso 1 1 calc R . .
C275 C 0.60638(17) 0.40674(11) 0.53347(18) 0.0250(7) Uani 1 1 d . . .
H275 H 0.6126 0.3724 0.5478 0.030 Uiso 1 1 calc R . .
C276 C 0.56883(18) 0.42178(11) 0.44946(18) 0.0241(6) Uani 1 1 d . . .
H276 H 0.5497 0.3969 0.4065 0.029 Uiso 1 1 calc R . .
N281 N 0.46627(15) 0.62055(8) 0.20240(15) 0.0229(5) Uani 1 1 d . . .
N282 N 0.45893(14) 0.57134(8) 0.18349(14) 0.0198(5) Uani 1 1 d . . .
C283 C 0.44272(17) 0.56747(10) 0.10055(17) 0.0210(6) Uani 1 1 d . . .
C284 C 0.43879(19) 0.61453(11) 0.06476(19) 0.0284(7) Uani 1 1 d . . .
H284 H 0.4279 0.6225 0.0075 0.034 Uiso 1 1 calc R . .
C285 C 0.45426(18) 0.64643(11) 0.13149(19) 0.0276(7) Uani 1 1 d . . .
H285 H 0.4562 0.6816 0.1283 0.033 Uiso 1 1 calc R . .
N291 N 0.44486(13) 0.47981(8) 0.11800(13) 0.0176(5) Uani 1 1 d . . .
C292 C 0.43115(16) 0.51805(10) 0.06256(17) 0.0193(6) Uani 1 1 d . . .
C293 C 0.40727(18) 0.51039(11) -0.02417(18) 0.0264(7) Uani 1 1 d . . .
H293 H 0.3962 0.5379 -0.0620 0.032 Uiso 1 1 calc R . .
C294 C 0.39983(18) 0.46232(11) -0.05470(18) 0.0265(7) Uani 1 1 d . . .
H294 H 0.3851 0.4563 -0.1135 0.032 Uiso 1 1 calc R . .
C295 C 0.41414(17) 0.42306(11) 0.00162(17) 0.0235(6) Uani 1 1 d . . .
H295 H 0.4093 0.3897 -0.0178 0.028 Uiso 1 1 calc R . .
C296 C 0.43567(17) 0.43352(10) 0.08663(17) 0.0219(6) Uani 1 1 d . . .
H296 H 0.4444 0.4065 0.1248 0.026 Uiso 1 1 calc R . .
H2B H 0.4015(17) 0.6379(10) 0.2789(16) 0.019(7) Uiso 1 1 d . . .
H2A H 0.4797(16) 0.6815(11) 0.2896(17) 0.023(8) Uiso 1 1 d . . .
H1A H 0.9740(17) 0.1233(10) 0.2224(17) 0.023(8) Uiso 1 1 d . . .
H1B H 1.0623(16) 0.1596(9) 0.3007(17) 0.016(7) Uiso 1 1 d . . .
Cl1 Cl 1.00504(7) 0.51626(4) 0.42278(7) 0.0546(3) Uani 1 1 d . . .
C300 C 0.9527(4) 0.5272(2) 0.4835(5) 0.0387(17) Uani 0.50 1 d P . .
H30A H 0.8967 0.5203 0.4490 0.046 Uiso 0.50 1 calc PR . .
H30B H 0.9588 0.5622 0.5030 0.046 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'
Yb Yb -0.3850 5.5486 '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 Yb1 O115 143.33(7) . . ?
O145 Yb1 O111 144.44(6) . . ?
O115 Yb1 O111 72.20(7) . . ?
O145 Yb1 O141 72.92(7) . . ?
O115 Yb1 O141 143.75(6) . . ?
O111 Yb1 O141 71.56(7) . . ?
O145 Yb1 N182 78.96(7) . . ?
O115 Yb1 N182 72.86(7) . . ?
O111 Yb1 N182 125.01(7) . . ?
O141 Yb1 N182 131.39(7) . . ?
O145 Yb1 N162 80.19(7) . . ?
O115 Yb1 N162 71.16(7) . . ?
O111 Yb1 N162 127.10(7) . . ?
O141 Yb1 N162 133.29(7) . . ?
N182 Yb1 N162 77.22(8) . . ?
O145 Yb1 N171 100.13(7) . . ?
O115 Yb1 N171 88.64(7) . . ?
O111 Yb1 N171 76.72(7) . . ?
O141 Yb1 N171 82.17(7) . . ?
N182 Yb1 N171 142.31(7) . . ?
N162 Yb1 N171 65.66(7) . . ?
O145 Yb1 N191 97.97(7) . . ?
O115 Yb1 N191 91.34(7) . . ?
O111 Yb1 N191 74.25(7) . . ?
O141 Yb1 N191 79.93(7) . . ?
N182 Yb1 N191 65.54(8) . . ?
N162 Yb1 N191 142.24(7) . . ?
N171 Yb1 N191 149.47(7) . . ?
N161 B1 N181 109.5(2) . . ?
C102 C101 C106 118.3(3) . . ?
C102 C101 C112 123.9(3) . . ?
C106 C101 C112 117.7(3) . . ?
C103 C102 C101 120.7(3) . . ?
C104 C103 C102 120.0(3) . . ?
C105 C104 C103 120.0(3) . . ?
C104 C105 C106 120.3(3) . . ?
C105 C106 C101 120.7(3) . . ?
C112 O111 Yb1 137.59(17) . . ?
O111 C112 C113 123.7(2) . . ?
O111 C112 C101 115.7(2) . . ?
C113 C112 C101 120.6(2) . . ?
C114 C113 C112 122.0(3) . . ?
O115 C114 C113 124.0(2) . . ?
O115 C114 C121 115.3(2) . . ?
C113 C114 C121 120.7(2) . . ?
C114 O115 Yb1 138.55(17) . . ?
C126 C121 C122 118.5(3) . . ?
C126 C121 C114 118.1(2) . . ?
C122 C121 C114 123.4(2) . . ?
C123 C122 C121 120.4(3) . . ?
C124 C123 C122 120.2(3) . . ?
C125 C124 C123 119.7(3) . . ?
C126 C125 C124 120.6(3) . . ?
C125 C126 C121 120.6(3) . . ?
C136 C131 C132 118.8(3) . . ?
C136 C131 C142 118.5(2) . . ?
C132 C131 C142 122.7(3) . . ?
C133 C132 C131 120.2(3) . . ?
C134 C133 C132 120.2(3) . . ?
C133 C134 C135 120.0(3) . . ?
C136 C135 C134 120.0(3) . . ?
C135 C136 C131 120.8(3) . . ?
C142 O141 Yb1 136.59(17) . . ?
O141 C142 C143 123.9(2) . . ?
O141 C142 C131 116.5(2) . . ?
C143 C142 C131 119.6(2) . . ?
C144 C143 C142 122.9(3) . . ?
O145 C144 C143 124.1(3) . . ?
O145 C144 C151 115.6(2) . . ?
C143 C144 C151 120.3(3) . . ?
C144 O145 Yb1 138.15(17) . . ?
C156 C151 C152 118.8(3) . . ?
C156 C151 C144 119.0(3) . . ?
C152 C151 C144 122.2(3) . . ?
C153 C152 C151 119.9(3) . . ?
C154 C153 C152 120.8(3) . . ?
C153 C154 C155 120.0(3) . . ?
C154 C155 C156 119.9(3) . . ?
C155 C156 C151 120.6(3) . . ?
C165 N161 N162 109.2(2) . . ?
C165 N161 B1 128.3(3) . . ?
N162 N161 B1 122.2(2) . . ?
C163 N162 N161 106.5(2) . . ?
C163 N162 Yb1 117.01(17) . . ?
N161 N162 Yb1 130.00(17) . . ?
N162 C163 C164 110.4(2) . . ?
N162 C163 C172 118.7(2) . . ?
C164 C163 C172 130.8(3) . . ?
C165 C164 C163 104.3(3) . . ?
N161 C165 C164 109.6(3) . . ?
C176 N171 C172 117.7(2) . . ?
C176 N171 Yb1 122.03(18) . . ?
C172 N171 Yb1 118.97(18) . . ?
N171 C172 C173 122.3(3) . . ?
N171 C172 C163 115.1(2) . . ?
C173 C172 C163 122.6(2) . . ?
C174 C173 C172 119.0(3) . . ?
C175 C174 C173 119.1(3) . . ?
C174 C175 C176 119.1(3) . . ?
N171 C176 C175 122.7(3) . . ?
C185 N181 N182 108.7(2) . . ?
C185 N181 B1 127.7(3) . . ?
N182 N181 B1 123.5(3) . . ?
C183 N182 N181 106.5(2) . . ?
C183 N182 Yb1 116.81(17) . . ?
N181 N182 Yb1 129.01(17) . . ?
N182 C183 C184 111.1(3) . . ?
N182 C183 C192 118.4(3) . . ?
C184 C183 C192 130.5(3) . . ?
C185 C184 C183 103.6(3) . . ?
N181 C185 C184 110.1(3) . . ?
C196 N191 C192 117.7(3) . . ?
C196 N191 Yb1 123.71(19) . . ?
C192 N191 Yb1 117.99(18) . . ?
N191 C192 C193 122.4(3) . . ?
N191 C192 C183 115.1(3) . . ?
C193 C192 C183 122.5(3) . . ?
C194 C193 C192 119.0(3) . . ?
C195 C194 C193 118.9(3) . . ?
C194 C195 C196 119.2(3) . . ?
N191 C196 C195 122.9(3) . . ?
O215 Yb2 O241 146.07(7) . . ?
O215 Yb2 O211 72.39(7) . . ?
O241 Yb2 O211 141.34(7) . . ?
O215 Yb2 O245 138.20(7) . . ?
O241 Yb2 O245 71.71(7) . . ?
O211 Yb2 O245 70.99(7) . . ?
O215 Yb2 N262 86.19(8) . . ?
O241 Yb2 N262 74.35(7) . . ?
O211 Yb2 N262 127.04(7) . . ?
O245 Yb2 N262 132.63(7) . . ?
O215 Yb2 N271 110.12(8) . . ?
O241 Yb2 N271 87.47(8) . . ?
O211 Yb2 N271 76.46(7) . . ?
O245 Yb2 N271 80.01(7) . . ?
N262 Yb2 N271 66.35(8) . . ?
O215 Yb2 N282 72.91(7) . . ?
O241 Yb2 N282 75.45(8) . . ?
O211 Yb2 N282 136.24(7) . . ?
O245 Yb2 N282 124.53(7) . . ?
N262 Yb2 N282 75.71(8) . . ?
N271 Yb2 N282 141.40(7) . . ?
O215 Yb2 N291 83.55(8) . . ?
O241 Yb2 N291 94.15(8) . . ?
O211 Yb2 N291 85.16(7) . . ?
O245 Yb2 N291 74.00(7) . . ?
N262 Yb2 N291 140.85(7) . . ?
N271 Yb2 N291 151.95(7) . . ?
N282 Yb2 N291 65.16(7) . . ?
N261 B2 N281 110.5(2) . . ?
C202 C201 C206 118.5(3) . . ?
C202 C201 C212 123.4(3) . . ?
C206 C201 C212 118.0(3) . . ?
C201 C202 C203 121.0(3) . . ?
C204 C203 C202 119.8(3) . . ?
C205 C204 C203 119.9(3) . . ?
C204 C205 C206 120.0(3) . . ?
C205 C206 C201 120.8(3) . . ?
C212 O211 Yb2 137.68(17) . . ?
O211 C212 C213 123.1(3) . . ?
O211 C212 C201 116.4(2) . . ?
C213 C212 C201 120.5(3) . . ?
C212 C213 C214 122.6(3) . . ?
O215 C214 C213 123.2(3) . . ?
O215 C214 C221 115.6(2) . . ?
C213 C214 C221 121.1(3) . . ?
C214 O215 Yb2 138.06(18) . . ?
C222 C221 C226 118.2(3) . . ?
C222 C221 C214 123.4(3) . . ?
C226 C221 C214 118.4(3) . . ?
C223 C222 C221 121.0(3) . . ?
C224 C223 C222 119.9(3) . . ?
C223 C224 C225 119.7(3) . . ?
C226 C225 C224 120.7(3) . . ?
C225 C226 C221 120.4(3) . . ?
C236 C231 C232 118.9(3) . . ?
C236 C231 C242 117.0(3) . . ?
C232 C231 C242 124.0(3) . . ?
C233 C232 C231 120.1(3) . . ?
C234 C233 C232 120.6(3) . . ?
C235 C234 C233 119.5(3) . . ?
C234 C235 C236 120.6(3) . . ?
C235 C236 C231 120.3(3) . . ?
C242 O241 Yb2 139.54(18) . . ?
O241 C242 C243 123.1(3) . . ?
O241 C242 C231 115.1(2) . . ?
C243 C242 C231 121.8(3) . . ?
C244 C243 C242 122.2(3) . . ?
O245 C244 C243 123.6(3) . . ?
O245 C244 C251 115.4(2) . . ?
C243 C244 C251 121.0(3) . . ?
C244 O245 Yb2 135.05(17) . . ?
C252 C251 C256 118.2(3) . . ?
C252 C251 C244 123.7(3) . . ?
C256 C251 C244 118.1(3) . . ?
C253 C252 C251 120.3(3) . . ?
C254 C253 C252 120.7(3) . . ?
C255 C254 C253 119.7(3) . . ?
C254 C255 C256 119.9(3) . . ?
C255 C256 C251 121.2(3) . . ?
C265 N261 N262 109.0(2) . . ?
C265 N261 B2 126.6(2) . . ?
N262 N261 B2 123.7(2) . . ?
C263 N262 N261 106.5(2) . . ?
C263 N262 Yb2 117.48(18) . . ?
N261 N262 Yb2 131.76(17) . . ?
N262 C263 C264 110.5(3) . . ?
N262 C263 C272 119.0(2) . . ?
C264 C263 C272 130.5(3) . . ?
C265 C264 C263 104.4(3) . . ?
N261 C265 C264 109.6(3) . . ?
C276 N271 C272 117.5(2) . . ?
C276 N271 Yb2 123.28(18) . . ?
C272 N271 Yb2 119.21(18) . . ?
N271 C272 C273 122.0(3) . . ?
N271 C272 C263 115.3(2) . . ?
C273 C272 C263 122.7(3) . . ?
C274 C273 C272 119.6(3) . . ?
C273 C274 C275 118.8(3) . . ?
C276 C275 C274 118.4(3) . . ?
N271 C276 C275 123.7(3) . . ?
C285 N281 N282 108.9(2) . . ?
C285 N281 B2 125.7(2) . . ?
N282 N281 B2 122.7(2) . . ?
C283 N282 N281 106.7(2) . . ?
C283 N282 Yb2 119.65(17) . . ?
N281 N282 Yb2 132.46(17) . . ?
N282 C283 C284 110.6(2) . . ?
N282 C283 C292 118.5(2) . . ?
C284 C283 C292 130.9(3) . . ?
C285 C284 C283 103.8(3) . . ?
N281 C285 C284 110.0(3) . . ?
C296 N291 C292 117.7(2) . . ?
C296 N291 Yb2 121.67(17) . . ?
C292 N291 Yb2 120.60(17) . . ?
N291 C292 C293 122.1(3) . . ?
N291 C292 C283 115.1(2) . . ?
C293 C292 C283 122.8(3) . . ?
C294 C293 C292 119.1(3) . . ?
C293 C294 C295 119.1(3) . . ?
C296 C295 C294 118.6(3) . . ?
N291 C296 C295 123.4(3) . . ?
C300 Cl1 C300 74.1(3) . 3_766 ?
Cl1 C300 Cl1 105.9(3) . 3_766 ?
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
Yb1 O145 2.247(2) . ?
Yb1 O115 2.256(2) . ?
Yb1 O111 2.2743(18) . ?
Yb1 O141 2.2879(19) . ?
Yb1 N182 2.452(2) . ?
Yb1 N162 2.466(2) . ?
Yb1 N171 2.478(2) . ?
Yb1 N191 2.509(2) . ?
B1 N161 1.542(4) . ?
B1 N181 1.546(4) . ?
C101 C102 1.394(4) . ?
C101 C106 1.399(4) . ?
C101 C112 1.499(4) . ?
C102 C103 1.394(4) . ?
C103 C104 1.383(4) . ?
C104 C105 1.379(4) . ?
C105 C106 1.386(4) . ?
O111 C112 1.267(3) . ?
C112 C113 1.403(4) . ?
C113 C114 1.400(4) . ?
C114 O115 1.270(3) . ?
C114 C121 1.492(4) . ?
C121 C126 1.399(4) . ?
C121 C122 1.400(4) . ?
C122 C123 1.391(4) . ?
C123 C124 1.385(4) . ?
C124 C125 1.384(4) . ?
C125 C126 1.379(4) . ?
C131 C136 1.391(4) . ?
C131 C132 1.396(4) . ?
C131 C142 1.504(4) . ?
C132 C133 1.390(4) . ?
C133 C134 1.378(4) . ?
C134 C135 1.387(4) . ?
C135 C136 1.380(4) . ?
O141 C142 1.276(3) . ?
C142 C143 1.396(4) . ?
C143 C144 1.394(4) . ?
C144 O145 1.281(3) . ?
C144 C151 1.495(4) . ?
C151 C156 1.391(4) . ?
C151 C152 1.397(4) . ?
C152 C153 1.388(4) . ?
C153 C154 1.369(5) . ?
C154 C155 1.382(5) . ?
C155 C156 1.389(4) . ?
N161 C165 1.344(4) . ?
N161 N162 1.358(3) . ?
N162 C163 1.344(3) . ?
C163 C164 1.394(4) . ?
C163 C172 1.459(4) . ?
C164 C165 1.370(4) . ?
N171 C176 1.343(3) . ?
N171 C172 1.351(3) . ?
C172 C173 1.390(4) . ?
C173 C174 1.376(4) . ?
C174 C175 1.374(4) . ?
C175 C176 1.385(4) . ?
N181 C185 1.348(4) . ?
N181 N182 1.359(3) . ?
N182 C183 1.343(4) . ?
C183 C184 1.391(4) . ?
C183 C192 1.462(4) . ?
C184 C185 1.372(4) . ?
N191 C196 1.349(3) . ?
N191 C192 1.351(4) . ?
C192 C193 1.392(4) . ?
C193 C194 1.385(4) . ?
C194 C195 1.381(4) . ?
C195 C196 1.381(4) . ?
Yb2 O215 2.228(2) . ?
Yb2 O241 2.232(2) . ?
Yb2 O211 2.2841(19) . ?
Yb2 O245 2.3051(19) . ?
Yb2 N262 2.450(2) . ?
Yb2 N271 2.475(2) . ?
Yb2 N282 2.475(2) . ?
Yb2 N291 2.496(2) . ?
B2 N261 1.549(4) . ?
B2 N281 1.561(4) . ?
C201 C202 1.385(4) . ?
C201 C206 1.393(4) . ?
C201 C212 1.507(4) . ?
C202 C203 1.390(4) . ?
C203 C204 1.384(5) . ?
C204 C205 1.382(5) . ?
C205 C206 1.387(4) . ?
O211 C212 1.268(3) . ?
C212 C213 1.397(4) . ?
C213 C214 1.399(4) . ?
C214 O215 1.272(3) . ?
C214 C221 1.498(4) . ?
C221 C222 1.392(4) . ?
C221 C226 1.396(4) . ?
C222 C223 1.385(4) . ?
C223 C224 1.376(4) . ?
C224 C225 1.383(4) . ?
C225 C226 1.374(4) . ?
C231 C236 1.389(4) . ?
C231 C232 1.391(4) . ?
C231 C242 1.500(4) . ?
C232 C233 1.383(4) . ?
C233 C234 1.382(4) . ?
C234 C235 1.369(4) . ?
C235 C236 1.387(4) . ?
O241 C242 1.263(3) . ?
C242 C243 1.404(4) . ?
C243 C244 1.403(4) . ?
C244 O245 1.264(3) . ?
C244 C251 1.512(4) . ?
C251 C252 1.393(4) . ?
C251 C256 1.396(4) . ?
C252 C253 1.389(4) . ?
C253 C254 1.380(5) . ?
C254 C255 1.377(5) . ?
C255 C256 1.386(4) . ?
N261 C265 1.354(4) . ?
N261 N262 1.361(3) . ?
N262 C263 1.342(3) . ?
C263 C264 1.400(4) . ?
C263 C272 1.458(4) . ?
C264 C265 1.361(4) . ?
N271 C276 1.340(3) . ?
N271 C272 1.350(3) . ?
C272 C273 1.388(4) . ?
C273 C274 1.377(4) . ?
C274 C275 1.383(4) . ?
C275 C276 1.380(4) . ?
N281 C285 1.348(4) . ?
N281 N282 1.356(3) . ?
N282 C283 1.343(3) . ?
C283 C284 1.399(4) . ?
C283 C292 1.458(4) . ?
C284 C285 1.369(4) . ?
N291 C296 1.340(3) . ?
N291 C292 1.356(3) . ?
C292 C293 1.390(4) . ?
C293 C294 1.382(4) . ?
C294 C295 1.385(4) . ?
C295 C296 1.382(4) . ?
Cl1 C300 1.771(7) . ?
Cl1 C300 1.880(7) 3_766 ?
C300 Cl1 1.880(7) 3_766 ?
