#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:48:26 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179207 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313954.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_4313954
loop_
_publ_author_name
'Timothy J. Foley'
'Benjamin S. Harrison'
'Alison S. Knefely'
'Khalil A. Abboud'
'John R. Reynolds'
'Kirk S. Schanze'
'James M. Boncella'
_publ_section_title
;
 Facile Preparation and Photophysics of Near-Infrared Luminescent
 Lanthanide(III) Monoporphyrinate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5023
_journal_page_last               5032
_journal_paper_doi               10.1021/ic034217g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C51.33 H41.33 B0.67 N6.67 Yb0.67'
_chemical_formula_weight         874.14
_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
_cell_angle_alpha                98.846(2)
_cell_angle_beta                 100.017(2)
_cell_angle_gamma                106.862(2)
_cell_formula_units_Z            3
_cell_length_a                   11.9673(5)
_cell_length_b                   14.0070(6)
_cell_length_c                   20.7721(8)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3203.5(2)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29053
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1338
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.00137(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14388
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                12598
_reflns_number_total             14388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034217gsi20030318_055518_4.cif
_cod_data_source_block           tf30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313954
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.493180(9) 0.885751(8) 0.190721(5) 0.01993(4) Uani 1 1 d . . .
B B 0.4406(3) 1.1124(2) 0.14580(16) 0.0315(7) Uani 1 1 d . . .
H1 H 0.421(3) 1.182(2) 0.1311(15) 0.039(8) Uiso 1 1 d . . .
N1 N 0.68462(18) 0.89638(16) 0.24838(10) 0.0250(4) Uani 1 1 d . . .
N2 N 0.55469(17) 0.77883(15) 0.11567(10) 0.0224(4) Uani 1 1 d . . .
N3 N 0.33246(18) 0.73079(16) 0.15940(10) 0.0240(4) Uani 1 1 d . . .
N4 N 0.46322(18) 0.84543(16) 0.29312(10) 0.0256(4) Uani 1 1 d . . .
N5 N 0.62113(19) 1.06779(16) 0.20010(11) 0.0285(5) Uani 1 1 d . . .
N6 N 0.5752(2) 1.13798(16) 0.17644(11) 0.0304(5) Uani 1 1 d . . .
N7 N 0.41414(18) 0.93308(16) 0.08398(10) 0.0255(4) Uani 1 1 d . . .
N8 N 0.40274(19) 1.02708(16) 0.08315(11) 0.0273(5) Uani 1 1 d . . .
N9 N 0.3724(2) 0.99589(17) 0.22426(11) 0.0295(5) Uani 1 1 d . . .
N10 N 0.3686(2) 1.07885(17) 0.19744(11) 0.0312(5) Uani 1 1 d . . .
C1 C 0.7317(2) 0.9355(2) 0.31575(13) 0.0279(5) Uani 1 1 d . . .
C2 C 0.8607(2) 0.9671(2) 0.32993(14) 0.0358(6) Uani 1 1 d . . .
H2A H 0.9143 0.9972 0.3725 0.043 Uiso 1 1 calc R . .
C3 C 0.8911(2) 0.9457(2) 0.27091(14) 0.0345(6) Uani 1 1 d . . .
H3A H 0.9701 0.9580 0.2643 0.041 Uiso 1 1 calc R . .
C4 C 0.7813(2) 0.9008(2) 0.21999(13) 0.0268(5) Uani 1 1 d . . .
C5 C 0.7746(2) 0.86433(19) 0.15222(13) 0.0252(5) Uani 1 1 d . . .
C6 C 0.6693(2) 0.80519(18) 0.10502(12) 0.0236(5) Uani 1 1 d . . .
C7 C 0.6666(2) 0.75481(19) 0.03861(12) 0.0254(5) Uani 1 1 d . . .
H7A H 0.7333 0.7616 0.0186 0.031 Uiso 1 1 calc R . .
C8 C 0.5525(2) 0.69634(19) 0.01021(13) 0.0261(5) Uani 1 1 d . . .
H8A H 0.5235 0.6542 -0.0336 0.031 Uiso 1 1 calc R . .
C9 C 0.4826(2) 0.70960(18) 0.05864(12) 0.0230(5) Uani 1 1 d . . .
C10 C 0.3581(2) 0.65929(18) 0.04831(12) 0.0244(5) Uani 1 1 d . . .
C11 C 0.2904(2) 0.66802(19) 0.09602(13) 0.0252(5) Uani 1 1 d . . .
C12 C 0.1687(2) 0.6023(2) 0.08906(14) 0.0338(6) Uani 1 1 d . . .
H12A H 0.1182 0.5545 0.0498 0.041 Uiso 1 1 calc R . .
C13 C 0.1406(2) 0.6215(2) 0.14865(15) 0.0362(7) Uani 1 1 d . . .
H13B H 0.0668 0.5892 0.1594 0.043 Uiso 1 1 calc R . .
C14 C 0.2428(2) 0.6999(2) 0.19303(13) 0.0284(6) Uani 1 1 d . . .
C15 C 0.2518(2) 0.7320(2) 0.26141(14) 0.0315(6) Uani 1 1 d . . .
C16 C 0.3556(2) 0.7981(2) 0.30750(13) 0.0307(6) Uani 1 1 d . . .
C17 C 0.3648(3) 0.8236(2) 0.37869(14) 0.0378(7) Uani 1 1 d . . .
H17B H 0.3025 0.8017 0.4012 0.045 Uiso 1 1 calc R . .
C18 C 0.4782(3) 0.8841(2) 0.40720(14) 0.0359(6) Uani 1 1 d . . .
H18B H 0.5105 0.9140 0.4535 0.043 Uiso 1 1 calc R . .
C19 C 0.5414(2) 0.8952(2) 0.35439(13) 0.0288(6) Uani 1 1 d . . .
C20 C 0.6658(2) 0.9388(2) 0.36526(13) 0.0287(6) Uani 1 1 d . . .
C21 C 0.8904(2) 0.8853(2) 0.12996(13) 0.0276(5) Uani 1 1 d . . .
C22 C 0.9339(3) 0.9733(3) 0.10773(18) 0.0464(8) Uani 1 1 d . . .
H22A H 0.8910 1.0207 0.1073 0.056 Uiso 1 1 calc R . .
C23 C 1.0403(3) 0.9935(3) 0.0859(2) 0.0567(10) Uani 1 1 d . . .
H23B H 1.0700 1.0546 0.0708 0.068 Uiso 1 1 calc R . .
C24 C 1.1022(3) 0.9247(3) 0.08628(17) 0.0499(9) Uani 1 1 d . . .
H24A H 1.1743 0.9377 0.0708 0.060 Uiso 1 1 calc R . .
C25 C 1.0602(3) 0.8383(3) 0.1088(2) 0.0536(9) Uani 1 1 d . . .
H25A H 1.1037 0.7914 0.1096 0.064 Uiso 1 1 calc R . .
C26 C 0.9544(3) 0.8180(2) 0.13059(17) 0.0425(7) Uani 1 1 d . . .
H26A H 0.9258 0.7571 0.1461 0.051 Uiso 1 1 calc R . .
C27 C 0.2945(2) 0.59318(19) -0.01927(13) 0.0268(5) Uani 1 1 d . . .
C28 C 0.3229(3) 0.5070(2) -0.04403(14) 0.0324(6) Uani 1 1 d . . .
H28A H 0.3804 0.4871 -0.0164 0.039 Uiso 1 1 calc R . .
C29 C 0.2682(3) 0.4501(2) -0.10828(15) 0.0417(7) Uani 1 1 d . . .
H29A H 0.2886 0.3918 -0.1246 0.050 Uiso 1 1 calc R . .
C30 C 0.1840(3) 0.4779(2) -0.14873(15) 0.0461(8) Uani 1 1 d . . .
H30A H 0.1478 0.4393 -0.1931 0.055 Uiso 1 1 calc R . .
C31 C 0.1525(3) 0.5610(2) -0.12499(15) 0.0407(7) Uani 1 1 d . . .
H31A H 0.0938 0.5795 -0.1527 0.049 Uiso 1 1 calc R . .
C32 C 0.2070(2) 0.6180(2) -0.06029(14) 0.0349(6) Uani 1 1 d . . .
H32A H 0.1840 0.6749 -0.0438 0.042 Uiso 1 1 calc R . .
C33 C 0.1444(3) 0.6870(2) 0.28872(14) 0.0414(7) Uani 1 1 d . . .
C34 C 0.0573(3) 0.7322(3) 0.29035(16) 0.0503(9) Uani 1 1 d . . .
H34A H 0.0642 0.7925 0.2736 0.060 Uiso 1 1 calc R . .
C35 C -0.0417(3) 0.6906(4) 0.31636(19) 0.0719(14) Uani 1 1 d . . .
H35A H -0.1014 0.7227 0.3176 0.086 Uiso 1 1 calc R . .
C36 C -0.0520(4) 0.6028(4) 0.34009(19) 0.0858(18) Uani 1 1 d . . .
H36A H -0.1192 0.5738 0.3576 0.103 Uiso 1 1 calc R . .
C37 C 0.0334(5) 0.5578(4) 0.3384(2) 0.0943(18) Uani 1 1 d . . .
H37A H 0.0257 0.4974 0.3551 0.113 Uiso 1 1 calc R . .
C38 C 0.1326(4) 0.5985(3) 0.3127(2) 0.0707(12) Uani 1 1 d . . .
H38A H 0.1918 0.5657 0.3117 0.085 Uiso 1 1 calc R . .
C39 C 0.7362(2) 0.9794(2) 0.43642(13) 0.0315(6) Uani 1 1 d . . .
C40 C 0.7766(3) 1.0826(2) 0.46580(15) 0.0382(7) Uani 1 1 d . . .
H40A H 0.7583 1.1298 0.4409 0.046 Uiso 1 1 calc R . .
C41 C 0.8432(3) 1.1172(3) 0.53088(16) 0.0458(8) Uani 1 1 d . . .
H41A H 0.8714 1.1883 0.5502 0.055 Uiso 1 1 calc R . .
C42 C 0.8693(3) 1.0507(3) 0.56791(15) 0.0499(8) Uani 1 1 d . . .
H42A H 0.9151 1.0754 0.6128 0.060 Uiso 1 1 calc R . .
C43 C 0.8291(4) 0.9486(3) 0.54010(18) 0.0653(11) Uani 1 1 d . . .
H43A H 0.8460 0.9018 0.5658 0.078 Uiso 1 1 calc R . .
C44 C 0.7634(4) 0.9131(3) 0.47413(17) 0.0568(10) Uani 1 1 d . . .
H44A H 0.7370 0.8420 0.4548 0.068 Uiso 1 1 calc R . .
C45 C 0.7390(2) 1.1174(2) 0.22361(15) 0.0352(6) Uani 1 1 d . . .
H45A H 0.7948 1.0880 0.2435 0.042 Uiso 1 1 calc R . .
C46 C 0.7690(3) 1.2176(2) 0.21502(17) 0.0439(8) Uani 1 1 d . . .
H46A H 0.8461 1.2683 0.2273 0.053 Uiso 1 1 calc R . .
C47 C 0.6627(3) 1.2267(2) 0.18490(15) 0.0390(7) Uani 1 1 d . . .
H47A H 0.6526 1.2865 0.1721 0.047 Uiso 1 1 calc R . .
C48 C 0.3756(2) 0.8828(2) 0.01944(13) 0.0283(5) Uani 1 1 d . . .
H48A H 0.3736 0.8147 0.0042 0.034 Uiso 1 1 calc R . .
C49 C 0.3393(2) 0.9416(2) -0.02208(14) 0.0319(6) Uani 1 1 d . . .
H49A H 0.3083 0.9230 -0.0692 0.038 Uiso 1 1 calc R . .
C50 C 0.3581(2) 1.0330(2) 0.02012(14) 0.0329(6) Uani 1 1 d . . .
H50A H 0.3424 1.0909 0.0072 0.039 Uiso 1 1 calc R . .
C51 C 0.3024(3) 0.9936(2) 0.26829(15) 0.0387(7) Uani 1 1 d . . .
H51A H 0.2878 0.9441 0.2950 0.046 Uiso 1 1 calc R . .
C52 C 0.2542(3) 1.0725(3) 0.26987(16) 0.0454(8) Uani 1 1 d . . .
H52A H 0.2019 1.0870 0.2966 0.054 Uiso 1 1 calc R . .
C53 C 0.2988(3) 1.1255(2) 0.22410(16) 0.0414(7) Uani 1 1 d . . .
H53A H 0.2829 1.1845 0.2134 0.050 Uiso 1 1 calc R . .
C60 C 1.0734(5) 1.3108(4) 0.4680(3) 0.107(2) Uani 1 1 d D . .
H60A H 1.0214 1.3160 0.4971 0.128 Uiso 1 1 calc R . .
C61 C 1.0265(4) 1.2600(4) 0.4035(3) 0.0884(15) Uani 1 1 d D . .
H61A H 0.9423 1.2275 0.3881 0.106 Uiso 1 1 calc R . .
C62 C 1.0989(4) 1.2554(4) 0.3611(2) 0.0768(12) Uani 1 1 d D . .
H62A H 1.0655 1.2204 0.3157 0.092 Uiso 1 1 calc R . .
C63 C 1.2197(4) 1.3008(4) 0.3829(3) 0.0837(14) Uani 1 1 d D . .
H63A H 1.2701 1.2978 0.3526 0.100 Uiso 1 1 calc R . .
C64 C 1.2697(4) 1.3513(4) 0.4492(3) 0.0878(15) Uani 1 1 d D . .
H64A H 1.3541 1.3828 0.4645 0.105 Uiso 1 1 calc R . .
C65 C 1.1962(5) 1.3553(4) 0.4921(3) 0.0988(18) Uani 1 1 d D . .
H65A H 1.2288 1.3881 0.5380 0.119 Uiso 1 1 calc R . .
C70 C 1.5145(6) 1.6216(4) 0.3373(4) 0.112(2) Uani 1 1 d . . .
H70A H 1.4884 1.6767 0.3533 0.134 Uiso 1 1 calc R . .
C71 C 1.5000(6) 1.5428(5) 0.3677(3) 0.1060(18) Uani 1 1 d . . .
H71A H 1.4659 1.5439 0.4057 0.127 Uiso 1 1 calc R . .
C72 C 1.5325(5) 1.4627(4) 0.3456(3) 0.0815(14) Uani 1 1 d . . .
H72A H 1.5238 1.4089 0.3691 0.098 Uiso 1 1 calc R . .
C73 C 1.5760(6) 1.4567(5) 0.2923(3) 0.110(2) Uani 1 1 d . . .
H73A H 1.5946 1.3977 0.2750 0.132 Uiso 1 1 calc R . .
C74 C 1.5944(7) 1.5405(8) 0.2614(4) 0.164(4) Uani 1 1 d . . .
H74A H 1.6280 1.5396 0.2232 0.197 Uiso 1 1 calc R . .
C75 C 1.5638(6) 1.6242(5) 0.2863(4) 0.121(3) Uani 1 1 d . . .
H75A H 1.5783 1.6822 0.2666 0.145 Uiso 1 1 calc R . .
C80 C 1.5808(11) 1.2865(9) 0.4772(5) 0.061(3) Uiso 0.542(17) 1 d PD A 3
H80A H 1.5383 1.2920 0.5114 0.073 Uiso 0.542(17) 1 calc PR A 3
C81 C 1.5215(9) 1.2114(7) 0.4190(6) 0.064(3) Uiso 0.542(17) 1 d PD A 3
H81A H 1.4443 1.1637 0.4147 0.077 Uiso 0.542(17) 1 calc PR A 3
C82 C 1.5806(11) 1.2109(7) 0.3693(4) 0.053(2) Uiso 0.542(17) 1 d PD A 3
H82A H 1.5441 1.1630 0.3279 0.064 Uiso 0.542(17) 1 calc PR A 3
C83 C 1.6953(11) 1.2808(9) 0.3785(4) 0.051(2) Uiso 0.542(17) 1 d PD A 3
H83A H 1.7347 1.2787 0.3427 0.062 Uiso 0.542(17) 1 calc PR A 3
C84 C 1.7558(9) 1.3547(8) 0.4387(7) 0.070(3) Uiso 0.542(17) 1 d PD A 3
H84A H 1.8333 1.4022 0.4434 0.084 Uiso 0.542(17) 1 calc PR A 3
C85 C 1.6974(11) 1.3541(7) 0.4893(5) 0.061(3) Uiso 0.542(17) 1 d PD A 3
H85A H 1.7351 1.3987 0.5318 0.073 Uiso 0.542(17) 1 calc PR A 3
C80' C 1.6579(14) 1.3402(9) 0.4923(5) 0.058(3) Uiso 0.458(17) 1 d PD A 4
H80B H 1.6691 1.3825 0.5349 0.070 Uiso 0.458(17) 1 calc PR A 4
C81' C 1.5540(12) 1.2616(11) 0.4672(7) 0.068(4) Uiso 0.458(17) 1 d PD A 4
H81B H 1.4947 1.2429 0.4921 0.081 Uiso 0.458(17) 1 calc PR A 4
C82' C 1.5409(11) 1.2105(8) 0.4022(7) 0.061(3) Uiso 0.458(17) 1 d PD A 4
H82B H 1.4696 1.1547 0.3823 0.073 Uiso 0.458(17) 1 calc PR A 4
C83' C 1.6260(13) 1.2361(9) 0.3646(4) 0.042(2) Uiso 0.458(17) 1 d PD A 4
H83B H 1.6088 1.2007 0.3194 0.050 Uiso 0.458(17) 1 calc PR A 4
C84' C 1.7362(12) 1.3128(11) 0.3920(6) 0.061(3) Uiso 0.458(17) 1 d PD A 4
H84B H 1.7971 1.3307 0.3680 0.073 Uiso 0.458(17) 1 calc PR A 4
C85' C 1.7480(12) 1.3607(10) 0.4579(8) 0.077(4) Uiso 0.458(17) 1 d PD A 4
H85B H 1.8228 1.4106 0.4807 0.093 Uiso 0.458(17) 1 calc PR A 4
C90 C 0.2629(10) 0.4038(9) 0.1735(6) 0.085(3) Uiso 0.534(12) 1 d PD B 1
H90A H 0.3375 0.4518 0.1986 0.102 Uiso 0.534(12) 1 calc PR B 1
C91 C 0.1809(12) 0.3519(8) 0.2046(5) 0.076(3) Uiso 0.534(12) 1 d PD B 1
H91A H 0.1950 0.3642 0.2520 0.091 Uiso 0.534(12) 1 calc PR B 1
C92 C 0.0783(11) 0.2818(9) 0.1652(7) 0.077(3) Uiso 0.534(12) 1 d PD B 1
H92A H 0.0240 0.2433 0.1873 0.093 Uiso 0.534(12) 1 calc PR B 1
C93 C 0.0445(10) 0.2605(9) 0.0951(7) 0.094(4) Uiso 0.534(12) 1 d PD B 1
H93A H -0.0292 0.2109 0.0703 0.113 Uiso 0.534(12) 1 calc PR B 1
C94 C 0.1271(12) 0.3175(9) 0.0648(4) 0.065(2) Uiso 0.534(12) 1 d PD B 1
H94A H 0.1095 0.3101 0.0176 0.078 Uiso 0.534(12) 1 calc PR B 1
C95 C 0.2333(9) 0.3840(7) 0.1031(5) 0.052(2) Uiso 0.534(12) 1 d PD B 1
H95A H 0.2906 0.4190 0.0811 0.062 Uiso 0.534(12) 1 calc PR B 1
C90' C 0.2639(11) 0.4107(10) 0.1322(9) 0.095(4) Uiso 0.466(12) 1 d PD B 2
H90B H 0.3388 0.4570 0.1308 0.114 Uiso 0.466(12) 1 calc PR B 2
C91' C 0.2354(14) 0.3945(12) 0.1924(7) 0.107(5) Uiso 0.466(12) 1 d PD B 2
H91B H 0.2915 0.4287 0.2337 0.128 Uiso 0.466(12) 1 calc PR B 2
C92' C 0.1236(12) 0.3273(9) 0.1913(5) 0.061(3) Uiso 0.466(12) 1 d PD B 2
H92B H 0.1029 0.3203 0.2328 0.073 Uiso 0.466(12) 1 calc PR B 2
C93' C 0.0421(10) 0.2711(8) 0.1340(8) 0.078(3) Uiso 0.466(12) 1 d PD B 2
H93B H -0.0316 0.2231 0.1356 0.093 Uiso 0.466(12) 1 calc PR B 2
C94' C 0.0695(13) 0.2860(10) 0.0734(6) 0.082(4) Uiso 0.466(12) 1 d PD B 2
H94B H 0.0150 0.2488 0.0321 0.098 Uiso 0.466(12) 1 calc PR B 2
C95' C 0.1785(13) 0.3564(10) 0.0747(6) 0.062(3) Uiso 0.466(12) 1 d PD B 2
H95B H 0.1956 0.3682 0.0331 0.075 Uiso 0.466(12) 1 calc PR B 2
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'
Yb Yb -0.3850 5.5486 '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
N4 Yb N1 76.15(7) . . ?
N4 Yb N2 120.34(7) . . ?
N1 Yb N2 75.95(7) . . ?
N4 Yb N3 76.21(7) . . ?
N1 Yb N3 121.80(7) . . ?
N2 Yb N3 75.69(7) . . ?
N4 Yb N9 78.33(7) . . ?
N1 Yb N9 126.44(7) . . ?
N2 Yb N9 155.70(8) . . ?
N3 Yb N9 95.99(7) . . ?
N4 Yb N7 148.62(7) . . ?
N1 Yb N7 134.19(7) . . ?
N2 Yb N7 81.35(7) . . ?
N3 Yb N7 89.28(7) . . ?
N9 Yb N7 75.68(7) . . ?
N4 Yb N5 114.28(7) . . ?
N1 Yb N5 75.41(7) . . ?
N2 Yb N5 107.94(7) . . ?
N3 Yb N5 162.43(7) . . ?
N9 Yb N5 73.59(7) . . ?
N7 Yb N5 74.59(7) . . ?
N8 B N10 110.3(2) . . ?
N8 B N6 109.3(2) . . ?
N10 B N6 109.3(2) . . ?
C1 N1 C4 106.0(2) . . ?
C1 N1 Yb 125.08(16) . . ?
C4 N1 Yb 125.12(16) . . ?
C9 N2 C6 105.79(19) . . ?
C9 N2 Yb 126.14(15) . . ?
C6 N2 Yb 122.76(15) . . ?
C14 N3 C11 105.5(2) . . ?
C14 N3 Yb 126.46(16) . . ?
C11 N3 Yb 125.69(16) . . ?
C16 N4 C19 105.6(2) . . ?
C16 N4 Yb 126.84(17) . . ?
C19 N4 Yb 124.13(16) . . ?
C45 N5 N6 105.0(2) . . ?
C45 N5 Yb 132.51(19) . . ?
N6 N5 Yb 122.41(16) . . ?
C47 N6 N5 110.3(2) . . ?
C47 N6 B 127.7(2) . . ?
N5 N6 B 122.0(2) . . ?
C48 N7 N8 104.4(2) . . ?
C48 N7 Yb 133.55(17) . . ?
N8 N7 Yb 122.04(15) . . ?
C50 N8 N7 110.5(2) . . ?
C50 N8 B 126.4(2) . . ?
N7 N8 B 123.0(2) . . ?
C51 N9 N10 104.7(2) . . ?
C51 N9 Yb 132.70(19) . . ?
N10 N9 Yb 122.58(15) . . ?
C53 N10 N9 111.0(2) . . ?
C53 N10 B 126.6(3) . . ?
N9 N10 B 122.4(2) . . ?
N1 C1 C20 126.0(2) . . ?
N1 C1 C2 110.2(2) . . ?
C20 C1 C2 123.7(2) . . ?
C3 C2 C1 106.8(2) . . ?
C2 C3 C4 107.3(2) . . ?
N1 C4 C5 125.5(2) . . ?
N1 C4 C3 109.7(2) . . ?
C5 C4 C3 124.7(2) . . ?
C6 C5 C4 124.9(2) . . ?
C6 C5 C21 117.8(2) . . ?
C4 C5 C21 117.3(2) . . ?
N2 C6 C5 126.3(2) . . ?
N2 C6 C7 109.6(2) . . ?
C5 C6 C7 123.9(2) . . ?
C8 C7 C6 107.4(2) . . ?
C7 C8 C9 107.1(2) . . ?
N2 C9 C10 125.4(2) . . ?
N2 C9 C8 110.0(2) . . ?
C10 C9 C8 124.6(2) . . ?
C11 C10 C9 125.0(2) . . ?
C11 C10 C27 118.0(2) . . ?
C9 C10 C27 117.0(2) . . ?
N3 C11 C10 125.8(2) . . ?
N3 C11 C12 109.7(2) . . ?
C10 C11 C12 124.0(2) . . ?
C13 C12 C11 107.1(2) . . ?
C12 C13 C14 107.5(2) . . ?
N3 C14 C15 125.9(2) . . ?
N3 C14 C13 110.0(2) . . ?
C15 C14 C13 123.8(2) . . ?
C14 C15 C16 125.1(2) . . ?
C14 C15 C33 117.7(2) . . ?
C16 C15 C33 117.1(2) . . ?
N4 C16 C15 126.2(2) . . ?
N4 C16 C17 109.9(2) . . ?
C15 C16 C17 123.8(2) . . ?
C18 C17 C16 107.2(2) . . ?
C17 C18 C19 107.1(2) . . ?
N4 C19 C20 125.7(2) . . ?
N4 C19 C18 109.9(2) . . ?
C20 C19 C18 123.9(2) . . ?
C19 C20 C1 125.1(2) . . ?
C19 C20 C39 117.4(2) . . ?
C1 C20 C39 116.9(2) . . ?
C22 C21 C26 118.7(3) . . ?
C22 C21 C5 119.6(2) . . ?
C26 C21 C5 121.6(2) . . ?
C21 C22 C23 120.5(3) . . ?
C24 C23 C22 119.8(3) . . ?
C25 C24 C23 119.8(3) . . ?
C24 C25 C26 120.5(3) . . ?
C21 C26 C25 120.6(3) . . ?
C32 C27 C28 118.0(2) . . ?
C32 C27 C10 120.4(2) . . ?
C28 C27 C10 121.5(2) . . ?
C29 C28 C27 120.7(3) . . ?
C30 C29 C28 120.2(3) . . ?
C31 C30 C29 120.2(3) . . ?
C30 C31 C32 119.7(3) . . ?
C31 C32 C27 121.1(3) . . ?
C34 C33 C38 119.0(3) . . ?
C34 C33 C15 121.1(3) . . ?
C38 C33 C15 119.9(3) . . ?
C33 C34 C35 120.8(4) . . ?
C36 C35 C34 119.4(4) . . ?
C37 C36 C35 120.0(4) . . ?
C36 C37 C38 121.2(5) . . ?
C33 C38 C37 119.5(5) . . ?
C44 C39 C40 118.2(3) . . ?
C44 C39 C20 119.7(3) . . ?
C40 C39 C20 122.1(3) . . ?
C41 C40 C39 120.4(3) . . ?
C42 C41 C40 120.9(3) . . ?
C41 C42 C43 119.6(3) . . ?
C42 C43 C44 119.9(3) . . ?
C39 C44 C43 121.0(3) . . ?
N5 C45 C46 111.2(3) . . ?
C47 C46 C45 104.5(3) . . ?
N6 C47 C46 109.0(3) . . ?
N7 C48 C49 112.2(2) . . ?
C50 C49 C48 104.3(2) . . ?
N8 C50 C49 108.6(2) . . ?
N9 C51 C52 111.5(3) . . ?
C53 C52 C51 104.9(3) . . ?
N10 C53 C52 107.9(3) . . ?
C61 C60 C65 120.8(5) . . ?
C62 C61 C60 120.2(5) . . ?
C61 C62 C63 120.3(5) . . ?
C62 C63 C64 120.5(4) . . ?
C65 C64 C63 119.1(5) . . ?
C64 C65 C60 119.1(5) . . ?
C75 C70 C71 121.3(6) . . ?
C72 C71 C70 121.2(6) . . ?
C73 C72 C71 121.3(5) . . ?
C72 C73 C74 117.5(5) . . ?
C75 C74 C73 120.3(6) . . ?
C70 C75 C74 118.3(6) . . ?
C85 C80 C81 125.4(9) . . ?
C82 C81 C80 115.8(8) . . ?
C81 C82 C83 120.1(7) . . ?
C82 C83 C84 123.4(7) . . ?
C85 C84 C83 116.6(8) . . ?
C84 C85 C80 118.4(8) . . ?
C81' C80' C85' 121.9(10) . . ?
C80' C81' C82' 114.8(10) . . ?
C81' C82' C83' 123.8(9) . . ?
C82' C83' C84' 121.3(8) . . ?
C85' C84' C83' 113.4(9) . . ?
C80' C85' C84' 124.2(10) . . ?
C91 C90 C95 117.8(9) . . ?
C92 C91 C90 117.5(9) . . ?
C91 C92 C93 126.6(9) . . ?
C94 C93 C92 114.7(9) . . ?
C95 C94 C93 119.7(8) . . ?
C94 C95 C90 123.6(8) . . ?
C95' C90' C91' 116.7(10) . . ?
C90' C91' C92' 118.9(11) . . ?
C93' C92' C91' 123.7(9) . . ?
C92' C93' C94' 118.1(9) . . ?
C95' C94' C93' 118.1(9) . . ?
C90' C95' C94' 124.4(9) . . ?
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
Yb N4 2.343(2) . ?
Yb N1 2.345(2) . ?
Yb N2 2.353(2) . ?
Yb N3 2.354(2) . ?
Yb N9 2.504(2) . ?
Yb N7 2.517(2) . ?
Yb N5 2.522(2) . ?
B N8 1.526(4) . ?
B N10 1.534(4) . ?
B N6 1.539(4) . ?
N1 C1 1.374(3) . ?
N1 C4 1.377(3) . ?
N2 C9 1.376(3) . ?
N2 C6 1.380(3) . ?
N3 C14 1.383(3) . ?
N3 C11 1.384(3) . ?
N4 C16 1.374(3) . ?
N4 C19 1.384(3) . ?
N5 C45 1.342(3) . ?
N5 N6 1.370(3) . ?
N6 C47 1.336(3) . ?
N7 C48 1.346(3) . ?
N7 N8 1.365(3) . ?
N8 C50 1.350(3) . ?
N9 C51 1.341(3) . ?
N9 N10 1.372(3) . ?
N10 C53 1.341(3) . ?
C1 C20 1.403(4) . ?
C1 C2 1.440(4) . ?
C2 C3 1.353(4) . ?
C3 C4 1.440(4) . ?
C4 C5 1.402(4) . ?
C5 C6 1.396(3) . ?
C5 C21 1.500(3) . ?
C6 C7 1.440(3) . ?
C7 C8 1.344(4) . ?
C8 C9 1.439(3) . ?
C9 C10 1.414(3) . ?
C10 C11 1.397(3) . ?
C10 C27 1.492(3) . ?
C11 C12 1.448(3) . ?
C12 C13 1.346(4) . ?
C13 C14 1.438(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.401(4) . ?
C15 C33 1.505(4) . ?
C16 C17 1.444(4) . ?
C17 C18 1.345(4) . ?
C18 C19 1.439(4) . ?
C19 C20 1.398(4) . ?
C20 C39 1.499(3) . ?
C21 C22 1.374(4) . ?
C21 C26 1.376(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.376(5) . ?
C24 C25 1.355(5) . ?
C25 C26 1.386(4) . ?
C27 C32 1.392(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.382(4) . ?
C29 C30 1.380(5) . ?
C30 C31 1.373(5) . ?
C31 C32 1.390(4) . ?
C33 C34 1.371(5) . ?
C33 C38 1.385(5) . ?
C34 C35 1.398(4) . ?
C35 C36 1.375(7) . ?
C36 C37 1.349(7) . ?
C37 C38 1.393(5) . ?
C39 C44 1.376(4) . ?
C39 C40 1.384(4) . ?
C40 C41 1.378(4) . ?
C41 C42 1.364(5) . ?
C42 C43 1.365(5) . ?
C43 C44 1.390(5) . ?
C45 C46 1.391(4) . ?
C46 C47 1.367(4) . ?
C48 C49 1.382(4) . ?
C49 C50 1.370(4) . ?
C51 C52 1.386(4) . ?
C52 C53 1.379(4) . ?
C60 C61 1.353(7) . ?
C60 C65 1.383(7) . ?
C61 C62 1.345(6) . ?
C62 C63 1.360(6) . ?
C63 C64 1.386(6) . ?
C64 C65 1.363(6) . ?
C70 C75 1.300(9) . ?
C70 C71 1.337(7) . ?
C71 C72 1.334(6) . ?
C72 C73 1.305(7) . ?
C73 C74 1.403(9) . ?
C74 C75 1.380(9) . ?
C80 C85 1.395(11) . ?
C80 C81 1.395(11) . ?
C81 C82 1.351(10) . ?
C82 C83 1.396(9) . ?
C83 C84 1.417(11) . ?
C84 C85 1.360(11) . ?
C80' C81' 1.354(12) . ?
C80' C85' 1.381(12) . ?
C81' C82' 1.386(12) . ?
C82' C83' 1.388(11) . ?
C83' C84' 1.395(11) . ?
C84' C85' 1.394(12) . ?
C90 C91 1.363(12) . ?
C90 C95 1.408(11) . ?
C91 C92 1.359(11) . ?
C92 C93 1.400(11) . ?
C93 C94 1.387(11) . ?
C94 C95 1.360(10) . ?
C90' C95' 1.377(12) . ?
C90' C91' 1.386(13) . ?
C91' C92' 1.389(12) . ?
C92' C93' 1.359(12) . ?
C93' C94' 1.387(12) . ?
C94' C95' 1.381(12) . ?
