#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:50:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179818 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011493.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_7011493
loop_
_publ_author_name
'Beeby, Andrew'
'Burton-Pye, Benjamin P.'
'Faulkner, Stephen'
'Motson, Graham R.'
'Jeffery, John C.'
'McCleverty, Jon A.'
'Ward, Michael D.'
_publ_section_title
;
 Synthesis and near-IR luminescence properties of neodymium(iii) and
 ytterbium(iii) complexes with poly(pyrazolyl)borate ligands
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1923
_journal_paper_doi               10.1039/b200519k
_journal_year                    2002
_chemical_formula_sum            'C75.61 H66.43 B3 N18 Nd O'
_chemical_formula_weight         1419.86
_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                 97.707(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0803(14)
_cell_length_b                   24.827(3)
_cell_length_c                   22.673(3)
_cell_measurement_reflns_used    364
_cell_measurement_temperature    173(2)
_cell_volume                     6738.6(14)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43400
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_correction_T_min  0.7320
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.553
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         15407
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                7940
_reflns_number_total             15407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200519k.txt
_cod_data_source_block           sad
_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        6738.5(13)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7011493
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
Nd1 Nd 0.0000 0.5000 1.0000 0.02333(6) Uani 1 2 d S . .
B1 B 0.1205(3) 0.46679(15) 1.16376(17) 0.0323(9) Uani 1 1 d . . .
H1 H 0.1510 0.4584 1.2060 0.039 Uiso 1 1 calc R . .
Nd2 Nd 0.0000 0.5000 0.5000 0.02496(6) Uani 1 2 d S . .
B2 B 0.0405(3) 0.41725(14) 0.64710(16) 0.0281(8) Uani 1 1 d . . .
H2 H 0.0508 0.3958 0.6848 0.034 Uiso 1 1 calc R . .
N11 N 0.2120(2) 0.45755(10) 1.12361(11) 0.0287(6) Uani 1 1 d . . .
N12 N 0.1926(2) 0.46640(10) 1.06391(11) 0.0258(6) Uani 1 1 d . . .
C13 C 0.2880(2) 0.45476(12) 1.04326(14) 0.0281(7) Uani 1 1 d . . .
C14 C 0.3695(3) 0.43841(14) 1.08946(15) 0.0399(9) Uani 1 1 d . . .
H14 H 0.4443 0.4280 1.0867 0.048 Uiso 1 1 calc R . .
C15 C 0.3180(3) 0.44063(13) 1.13915(16) 0.0393(9) Uani 1 1 d . . .
H15 H 0.3511 0.4317 1.1783 0.047 Uiso 1 1 calc R . .
N21 N 0.2035(2) 0.47679(10) 0.94464(12) 0.0283(6) Uani 1 1 d . . .
C22 C 0.2966(3) 0.46094(12) 0.98029(15) 0.0303(7) Uani 1 1 d . . .
C23 C 0.3975(3) 0.45203(15) 0.95816(17) 0.0472(10) Uani 1 1 d . . .
H23 H 0.4614 0.4406 0.9842 0.057 Uiso 1 1 calc R . .
C24 C 0.4044(3) 0.45985(17) 0.89848(17) 0.0557(11) Uani 1 1 d . . .
H24 H 0.4726 0.4541 0.8829 0.067 Uiso 1 1 calc R . .
C25 C 0.3093(3) 0.47625(15) 0.86195(17) 0.0459(9) Uani 1 1 d . . .
H25 H 0.3108 0.4820 0.8206 0.055 Uiso 1 1 calc R . .
C26 C 0.2128(3) 0.48405(12) 0.88665(15) 0.0337(8) Uani 1 1 d . . .
H26 H 0.1482 0.4953 0.8611 0.040 Uiso 1 1 calc R . .
N31 N -0.0209(2) 0.56948(10) 0.85606(11) 0.0284(6) Uani 1 1 d . . .
N32 N 0.0363(2) 0.56612(9) 0.91208(11) 0.0266(6) Uani 1 1 d . . .
C33 C 0.1187(2) 0.60279(12) 0.91372(14) 0.0269(7) Uani 1 1 d . . .
C34 C 0.1147(3) 0.62935(13) 0.85902(14) 0.0344(8) Uani 1 1 d . . .
H34 H 0.1632 0.6568 0.8484 0.041 Uiso 1 1 calc R . .
C35 C 0.0254(3) 0.60706(12) 0.82429(14) 0.0337(8) Uani 1 1 d . . .
H35 H 0.0001 0.6165 0.7841 0.040 Uiso 1 1 calc R . .
N41 N 0.1814(2) 0.57882(10) 1.01479(11) 0.0275(6) Uani 1 1 d . . .
C42 C 0.1943(2) 0.61100(12) 0.96916(14) 0.0288(7) Uani 1 1 d . . .
C43 C 0.2734(3) 0.65236(13) 0.97277(16) 0.0429(9) Uani 1 1 d . . .
H43 H 0.2806 0.6743 0.9392 0.051 Uiso 1 1 calc R . .
C44 C 0.3404(3) 0.66058(15) 1.02581(17) 0.0508(11) Uani 1 1 d . . .
H44 H 0.3943 0.6886 1.0294 0.061 Uiso 1 1 calc R . .
C45 C 0.3291(3) 0.62787(13) 1.07390(16) 0.0408(9) Uani 1 1 d . . .
H45 H 0.3742 0.6329 1.1112 0.049 Uiso 1 1 calc R . .
C46 C 0.2492(3) 0.58742(12) 1.06571(15) 0.0325(8) Uani 1 1 d . . .
H46 H 0.2421 0.5643 1.0984 0.039 Uiso 1 1 calc R . .
N51 N 0.0826(2) 0.52542(11) 1.15904(11) 0.0295(6) Uani 1 1 d . . .
N52 N 0.0361(2) 0.54773(10) 1.10685(11) 0.0258(6) Uani 1 1 d . . .
C53 C 0.0156(3) 0.59907(13) 1.11898(15) 0.0308(8) Uani 1 1 d . . .
C54 C 0.0489(3) 0.61023(14) 1.17918(15) 0.0428(9) Uani 1 1 d . . .
H54 H 0.0440 0.6436 1.1992 0.051 Uiso 1 1 calc R . .
C55 C 0.0900(3) 0.56251(14) 1.20271(15) 0.0398(9) Uani 1 1 d . . .
H55 H 0.1190 0.5565 1.2432 0.048 Uiso 1 1 calc R . .
N61 N 0.0567(2) 0.38614(10) 0.98334(11) 0.0284(6) Uani 1 1 d . . .
C62 C 0.0315(3) 0.36445(12) 0.92913(15) 0.0318(8) Uani 1 1 d . . .
C63 C 0.0463(3) 0.30959(13) 0.91761(18) 0.0457(10) Uani 1 1 d . . .
H63 H 0.0272 0.2955 0.8786 0.055 Uiso 1 1 calc R . .
C64 C 0.0893(3) 0.27644(14) 0.96389(19) 0.0509(11) Uani 1 1 d . . .
H64 H 0.1004 0.2392 0.9573 0.061 Uiso 1 1 calc R . .
C65 C 0.1157(3) 0.29825(13) 1.01980(18) 0.0424(9) Uani 1 1 d . . .
H65 H 0.1454 0.2763 1.0525 0.051 Uiso 1 1 calc R . .
C66 C 0.0982(3) 0.35263(13) 1.02742(16) 0.0360(8) Uani 1 1 d . . .
H66 H 0.1167 0.3673 1.0662 0.043 Uiso 1 1 calc R . .
N111 N 0.1081(2) 0.39149(9) 0.60143(11) 0.0266(6) Uani 1 1 d . . .
N112 N 0.1056(2) 0.41240(9) 0.54593(11) 0.0267(6) Uani 1 1 d . . .
C113 C 0.1734(2) 0.38132(11) 0.51804(14) 0.0256(7) Uani 1 1 d . . .
C114 C 0.2200(3) 0.34014(12) 0.55660(14) 0.0300(7) Uani 1 1 d . . .
H114 H 0.2709 0.3128 0.5484 0.036 Uiso 1 1 calc R . .
C115 C 0.1761(2) 0.34818(12) 0.60804(14) 0.0303(8) Uani 1 1 d . . .
H115 H 0.1909 0.3268 0.6430 0.036 Uiso 1 1 calc R . .
N121 N 0.1383(2) 0.43655(10) 0.43121(11) 0.0283(6) Uani 1 1 d . . .
C122 C 0.1897(2) 0.39238(12) 0.45695(14) 0.0277(7) Uani 1 1 d . . .
C123 C 0.2546(3) 0.35902(14) 0.42685(16) 0.0465(10) Uani 1 1 d . . .
H123 H 0.2883 0.3279 0.4459 0.056 Uiso 1 1 calc R . .
C124 C 0.2707(3) 0.37078(16) 0.36943(18) 0.0593(12) Uani 1 1 d . . .
H124 H 0.3154 0.3482 0.3483 0.071 Uiso 1 1 calc R . .
C125 C 0.2199(3) 0.41638(14) 0.34312(15) 0.0419(9) Uani 1 1 d . . .
H125 H 0.2294 0.4260 0.3036 0.050 Uiso 1 1 calc R . .
C126 C 0.1558(3) 0.44724(12) 0.37530(14) 0.0309(8) Uani 1 1 d . . .
H126 H 0.1213 0.4784 0.3567 0.037 Uiso 1 1 calc R . .
N131 N 0.0836(2) 0.47491(10) 0.65975(11) 0.0269(6) Uani 1 1 d . . .
N132 N 0.0800(2) 0.51242(9) 0.61590(11) 0.0259(6) Uani 1 1 d . . .
C133 C 0.1227(3) 0.55793(12) 0.64232(13) 0.0276(7) Uani 1 1 d . . .
C134 C 0.1532(3) 0.54914(13) 0.70350(14) 0.0337(8) Uani 1 1 d . . .
H134 H 0.1854 0.5743 0.7324 0.040 Uiso 1 1 calc R . .
C135 C 0.1265(3) 0.49637(13) 0.71273(14) 0.0332(7) Uani 1 1 d . . .
H135 H 0.1364 0.4781 0.7499 0.040 Uiso 1 1 calc R . .
N141 N 0.0928(2) 0.60399(10) 0.54895(11) 0.0287(6) Uani 1 1 d . . .
C142 C 0.1326(3) 0.60673(12) 0.60795(14) 0.0298(7) Uani 1 1 d . . .
C143 C 0.1816(3) 0.65297(13) 0.63406(16) 0.0457(10) Uani 1 1 d . . .
H143 H 0.2086 0.6536 0.6754 0.055 Uiso 1 1 calc R . .
C144 C 0.1904(3) 0.69790(14) 0.59935(16) 0.0515(11) Uani 1 1 d . . .
H144 H 0.2238 0.7299 0.6165 0.062 Uiso 1 1 calc R . .
C145 C 0.1504(3) 0.69612(13) 0.53937(16) 0.0403(9) Uani 1 1 d . . .
H145 H 0.1555 0.7265 0.5144 0.048 Uiso 1 1 calc R . .
C146 C 0.1030(3) 0.64883(12) 0.51708(15) 0.0334(8) Uani 1 1 d . . .
H146 H 0.0751 0.6478 0.4759 0.040 Uiso 1 1 calc R . .
N151 N 0.0831(2) 0.58115(9) 0.37810(11) 0.0251(6) Uani 1 1 d . . .
N152 N 0.1198(2) 0.55649(9) 0.43071(11) 0.0268(6) Uani 1 1 d . . .
C153 C 0.2319(3) 0.56249(12) 0.43823(14) 0.0277(7) Uani 1 1 d . . .
C154 C 0.2667(3) 0.58959(12) 0.39018(14) 0.0306(7) Uani 1 1 d . . .
H154 H 0.3409 0.5983 0.3842 0.037 Uiso 1 1 calc R . .
C155 C 0.1701(3) 0.60097(12) 0.35358(14) 0.0300(7) Uani 1 1 d . . .
H155 H 0.1652 0.6198 0.3168 0.036 Uiso 1 1 calc R . .
N161 N 0.2463(2) 0.51081(9) 0.52819(12) 0.0284(6) Uani 1 1 d . . .
C162 C 0.2981(3) 0.54314(12) 0.49326(14) 0.0297(7) Uani 1 1 d . . .
C163 C 0.4084(3) 0.55923(13) 0.50769(15) 0.0357(8) Uani 1 1 d . . .
H163 H 0.4410 0.5834 0.4824 0.043 Uiso 1 1 calc R . .
C164 C 0.4706(3) 0.54000(13) 0.55884(16) 0.0393(8) Uani 1 1 d . . .
H164 H 0.5463 0.5505 0.5695 0.047 Uiso 1 1 calc R . .
C165 C 0.4198(3) 0.50522(13) 0.59387(15) 0.0372(8) Uani 1 1 d . . .
H165 H 0.4605 0.4905 0.6289 0.045 Uiso 1 1 calc R . .
C166 C 0.3086(3) 0.49186(12) 0.57744(14) 0.0319(8) Uani 1 1 d . . .
H166 H 0.2744 0.4680 0.6024 0.038 Uiso 1 1 calc R . .
B200 B 0.3900(3) 0.73900(14) 1.32563(17) 0.0324(9) Uani 1 1 d . . .
C211 C 0.4202(3) 0.78731(15) 1.28099(17) 0.0439(9) Uani 1 1 d . . .
C212 C 0.4547(4) 0.77779(18) 1.2255(2) 0.0631(12) Uani 1 1 d . . .
H212 H 0.4669 0.7417 1.2142 0.076 Uiso 1 1 calc R . .
C213 C 0.4721(4) 0.8190(2) 1.1862(2) 0.0860(17) Uani 1 1 d . . .
H213 H 0.4929 0.8107 1.1482 0.103 Uiso 1 1 calc R . .
C214 C 0.4590(4) 0.8721(2) 1.2025(3) 0.0896(19) Uani 1 1 d . . .
H214 H 0.4739 0.9005 1.1766 0.107 Uiso 1 1 calc R . .
C215 C 0.4240(3) 0.88370(17) 1.2566(2) 0.0692(14) Uani 1 1 d . . .
H215 H 0.4137 0.9200 1.2679 0.083 Uiso 1 1 calc R . .
C216 C 0.4042(3) 0.84195(14) 1.29427(19) 0.0485(10) Uani 1 1 d . . .
H216 H 0.3784 0.8506 1.3309 0.058 Uiso 1 1 calc R . .
C221 C 0.2536(3) 0.74099(11) 1.32383(15) 0.0305(8) Uani 1 1 d . . .
C222 C 0.1839(3) 0.75089(12) 1.26925(15) 0.0392(8) Uani 1 1 d . . .
H222 H 0.2179 0.7580 1.2346 0.047 Uiso 1 1 calc R . .
C223 C 0.0685(3) 0.75052(14) 1.26455(17) 0.0461(9) Uani 1 1 d . . .
H223 H 0.0254 0.7568 1.2270 0.055 Uiso 1 1 calc R . .
C224 C 0.0156(3) 0.74126(14) 1.3134(2) 0.0551(11) Uani 1 1 d . . .
H224 H -0.0637 0.7408 1.3098 0.066 Uiso 1 1 calc R . .
C225 C 0.0790(3) 0.73260(14) 1.36756(19) 0.0466(10) Uani 1 1 d . . .
H225 H 0.0435 0.7265 1.4019 0.056 Uiso 1 1 calc R . .
C226 C 0.1946(3) 0.73269(12) 1.37228(16) 0.0338(8) Uani 1 1 d . . .
H226 H 0.2361 0.7268 1.4104 0.041 Uiso 1 1 calc R . .
C231 C 0.4569(3) 0.74728(12) 1.39334(15) 0.0331(7) Uani 1 1 d . . .
C232 C 0.4442(3) 0.71003(13) 1.43922(15) 0.0371(8) Uani 1 1 d . . .
H232 H 0.3941 0.6807 1.4304 0.044 Uiso 1 1 calc R . .
C233 C 0.5010(3) 0.71408(14) 1.49617(16) 0.0437(9) Uani 1 1 d . . .
H233 H 0.4892 0.6880 1.5253 0.052 Uiso 1 1 calc R . .
C234 C 0.5748(3) 0.75588(14) 1.51082(19) 0.0497(11) Uani 1 1 d . . .
H234 H 0.6135 0.7592 1.5500 0.060 Uiso 1 1 calc R . .
C235 C 0.5910(3) 0.79238(15) 1.46763(19) 0.0496(10) Uani 1 1 d . . .
H235 H 0.6426 0.8210 1.4768 0.060 Uiso 1 1 calc R . .
C236 C 0.5336(3) 0.78833(13) 1.41084(17) 0.0406(9) Uani 1 1 d . . .
H236 H 0.5469 0.8147 1.3823 0.049 Uiso 1 1 calc R . .
C241 C 0.4263(3) 0.67979(13) 1.30082(14) 0.0301(7) Uani 1 1 d . . .
C242 C 0.3571(3) 0.64820(13) 1.25997(14) 0.0358(8) Uani 1 1 d . . .
H242 H 0.2848 0.6615 1.2455 0.043 Uiso 1 1 calc R . .
C243 C 0.3886(3) 0.59862(14) 1.23955(15) 0.0386(8) Uani 1 1 d . . .
H243 H 0.3382 0.5788 1.2119 0.046 Uiso 1 1 calc R . .
C244 C 0.4935(3) 0.57792(14) 1.25944(14) 0.0406(9) Uani 1 1 d . . .
H244 H 0.5158 0.5439 1.2460 0.049 Uiso 1 1 calc R . .
C245 C 0.5646(3) 0.60792(14) 1.29915(16) 0.0414(9) Uani 1 1 d . . .
H245 H 0.6372 0.5947 1.3130 0.050 Uiso 1 1 calc R . .
C246 C 0.5310(3) 0.65725(14) 1.31905(15) 0.0374(8) Uani 1 1 d . . .
H246 H 0.5820 0.6768 1.3466 0.045 Uiso 1 1 calc R . .
C311 C 0.7344(11) 0.8267(6) 1.6868(8) 0.143(3) Uani 0.608(4) 1 d PD A 1
H31F H 0.6615 0.8406 1.6942 0.215 Uiso 0.608(4) 1 calc PR A 1
H31G H 0.7471 0.8362 1.6463 0.215 Uiso 0.608(4) 1 calc PR A 1
H31H H 0.7933 0.8426 1.7155 0.215 Uiso 0.608(4) 1 calc PR A 1
C312 C 0.7360(14) 0.7703(6) 1.6931(8) 0.143(3) Uani 0.608(4) 1 d PD A 1
H31L H 0.6650 0.7538 1.6749 0.172 Uiso 0.608(4) 1 calc PR A 1
H31M H 0.7990 0.7539 1.6757 0.172 Uiso 0.608(4) 1 calc PR A 1
O313 O 0.7500(4) 0.7660(3) 1.7536(3) 0.099(2) Uani 0.608(4) 1 d PD A 1
C314 C 0.7421(9) 0.7094(5) 1.7623(6) 0.143(3) Uani 0.608(4) 1 d PD A 1
H31A H 0.6682 0.6959 1.7440 0.172 Uiso 0.608(4) 1 calc PR A 1
H31E H 0.8007 0.6903 1.7438 0.172 Uiso 0.608(4) 1 calc PR A 1
C315 C 0.7559(8) 0.7009(5) 1.8218(5) 0.143(3) Uani 0.608(4) 1 d PD A 1
H31B H 0.7383 0.6633 1.8299 0.215 Uiso 0.608(4) 1 calc PR A 1
H31C H 0.7058 0.7248 1.8403 0.215 Uiso 0.608(4) 1 calc PR A 1
H31D H 0.8335 0.7086 1.8382 0.215 Uiso 0.608(4) 1 calc PR A 1
O300 O 0.7397(10) 0.7572(4) 1.6545(6) 0.105(4) Uani 0.392(4) 1 d P A 2
C300 C 0.7052(9) 0.8030(6) 1.6729(6) 0.069(4) Uani 0.392(4) 1 d PD A 2
C301 C 0.6022(11) 0.8258(5) 1.6504(5) 0.079(4) Uani 0.392(4) 1 d PD A 2
H30A H 0.6130 0.8520 1.6193 0.119 Uiso 0.392(4) 1 calc PR A 2
H30B H 0.5703 0.8439 1.6826 0.119 Uiso 0.392(4) 1 calc PR A 2
H30C H 0.5511 0.7974 1.6334 0.119 Uiso 0.392(4) 1 calc PR A 2
C302 C 0.7833(10) 0.8401(6) 1.7078(7) 0.080(5) Uani 0.392(4) 1 d PD A 2
H30D H 0.8215 0.8212 1.7426 0.119 Uiso 0.392(4) 1 calc PR A 2
H30E H 0.7418 0.8708 1.7208 0.119 Uiso 0.392(4) 1 calc PR A 2
H30F H 0.8385 0.8530 1.6831 0.119 Uiso 0.392(4) 1 calc PR A 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'
Nd Nd -0.1943 3.0179 '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'
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
N32 Nd1 N32 180.000(1) 3_567 . ?
N32 Nd1 N52 67.61(7) 3_567 . ?
N32 Nd1 N52 112.39(7) . . ?
N32 Nd1 N52 112.39(7) 3_567 3_567 ?
N32 Nd1 N52 67.61(7) . 3_567 ?
N52 Nd1 N52 180.000(1) . 3_567 ?
N32 Nd1 N12 67.95(7) 3_567 . ?
N32 Nd1 N12 112.05(7) . . ?
N52 Nd1 N12 68.14(7) . . ?
N52 Nd1 N12 111.86(7) 3_567 . ?
N32 Nd1 N12 112.05(7) 3_567 3_567 ?
N32 Nd1 N12 67.95(7) . 3_567 ?
N52 Nd1 N12 111.86(7) . 3_567 ?
N52 Nd1 N12 68.14(7) 3_567 3_567 ?
N12 Nd1 N12 180.0 . 3_567 ?
N32 Nd1 N41 58.49(7) 3_567 3_567 ?
N32 Nd1 N41 121.51(7) . 3_567 ?
N52 Nd1 N41 115.36(7) . 3_567 ?
N52 Nd1 N41 64.64(7) 3_567 3_567 ?
N12 Nd1 N41 115.66(7) . 3_567 ?
N12 Nd1 N41 64.34(7) 3_567 3_567 ?
N32 Nd1 N41 121.51(7) 3_567 . ?
N32 Nd1 N41 58.49(7) . . ?
N52 Nd1 N41 64.64(7) . . ?
N52 Nd1 N41 115.36(7) 3_567 . ?
N12 Nd1 N41 64.34(7) . . ?
N12 Nd1 N41 115.66(7) 3_567 . ?
N41 Nd1 N41 180.00(7) 3_567 . ?
N32 Nd1 N61 64.46(7) 3_567 . ?
N32 Nd1 N61 115.54(7) . . ?
N52 Nd1 N61 121.87(7) . . ?
N52 Nd1 N61 58.13(7) 3_567 . ?
N12 Nd1 N61 64.79(7) . . ?
N12 Nd1 N61 115.21(7) 3_567 . ?
N41 Nd1 N61 61.74(7) 3_567 . ?
N41 Nd1 N61 118.26(7) . . ?
N32 Nd1 N61 115.54(7) 3_567 3_567 ?
N32 Nd1 N61 64.46(7) . 3_567 ?
N52 Nd1 N61 58.13(7) . 3_567 ?
N52 Nd1 N61 121.87(7) 3_567 3_567 ?
N12 Nd1 N61 115.21(7) . 3_567 ?
N12 Nd1 N61 64.79(7) 3_567 3_567 ?
N41 Nd1 N61 118.26(7) 3_567 3_567 ?
N41 Nd1 N61 61.74(7) . 3_567 ?
N61 Nd1 N61 180.000(1) . 3_567 ?
N32 Nd1 N21 64.77(7) 3_567 3_567 ?
N32 Nd1 N21 115.23(7) . 3_567 ?
N52 Nd1 N21 64.83(7) . 3_567 ?
N52 Nd1 N21 115.17(7) 3_567 3_567 ?
N12 Nd1 N21 122.44(7) . 3_567 ?
N12 Nd1 N21 57.56(7) 3_567 3_567 ?
N41 Nd1 N21 61.76(7) 3_567 3_567 ?
N41 Nd1 N21 118.24(7) . 3_567 ?
N61 Nd1 N21 117.48(7) . 3_567 ?
N61 Nd1 N21 62.52(7) 3_567 3_567 ?
N32 Nd1 N21 115.23(7) 3_567 . ?
N32 Nd1 N21 64.77(7) . . ?
N52 Nd1 N21 115.17(7) . . ?
N52 Nd1 N21 64.83(7) 3_567 . ?
N12 Nd1 N21 57.56(7) . . ?
N12 Nd1 N21 122.44(7) 3_567 . ?
N41 Nd1 N21 118.24(7) 3_567 . ?
N41 Nd1 N21 61.76(7) . . ?
N61 Nd1 N21 62.52(7) . . ?
N61 Nd1 N21 117.48(7) 3_567 . ?
N21 Nd1 N21 180.0 3_567 . ?
N31 B1 N51 109.0(3) 3_567 . ?
N31 B1 N11 109.8(3) 3_567 . ?
N51 B1 N11 109.5(3) . . ?
N112 Nd2 N112 180.00(10) . 3_566 ?
N112 Nd2 N152 67.05(8) . 3_566 ?
N112 Nd2 N152 112.95(8) 3_566 3_566 ?
N112 Nd2 N152 112.95(8) . . ?
N112 Nd2 N152 67.05(8) 3_566 . ?
N152 Nd2 N152 180.00(8) 3_566 . ?
N112 Nd2 N132 67.75(7) . . ?
N112 Nd2 N132 112.25(7) 3_566 . ?
N152 Nd2 N132 68.79(7) 3_566 . ?
N152 Nd2 N132 111.21(7) . . ?
N112 Nd2 N132 112.25(7) . 3_566 ?
N112 Nd2 N132 67.75(7) 3_566 3_566 ?
N152 Nd2 N132 111.21(7) 3_566 3_566 ?
N152 Nd2 N132 68.79(7) . 3_566 ?
N132 Nd2 N132 180.0 . 3_566 ?
N112 Nd2 N121 120.93(7) . 3_566 ?
N112 Nd2 N121 59.07(7) 3_566 3_566 ?
N152 Nd2 N121 64.68(7) 3_566 3_566 ?
N152 Nd2 N121 115.32(7) . 3_566 ?
N132 Nd2 N121 64.54(7) . 3_566 ?
N132 Nd2 N121 115.46(7) 3_566 3_566 ?
N112 Nd2 N121 59.07(7) . . ?
N112 Nd2 N121 120.93(7) 3_566 . ?
N152 Nd2 N121 115.32(7) 3_566 . ?
N152 Nd2 N121 64.68(7) . . ?
N132 Nd2 N121 115.46(7) . . ?
N132 Nd2 N121 64.54(7) 3_566 . ?
N121 Nd2 N121 180.00(8) 3_566 . ?
N112 Nd2 N141 64.73(7) . 3_566 ?
N112 Nd2 N141 115.27(7) 3_566 3_566 ?
N152 Nd2 N141 63.66(7) 3_566 3_566 ?
N152 Nd2 N141 116.34(7) . 3_566 ?
N132 Nd2 N141 122.16(7) . 3_566 ?
N132 Nd2 N141 57.84(7) 3_566 3_566 ?
N121 Nd2 N141 117.23(7) 3_566 3_566 ?
N121 Nd2 N141 62.77(7) . 3_566 ?
N112 Nd2 N141 115.27(7) . . ?
N112 Nd2 N141 64.73(7) 3_566 . ?
N152 Nd2 N141 116.34(7) 3_566 . ?
N152 Nd2 N141 63.66(7) . . ?
N132 Nd2 N141 57.84(7) . . ?
N132 Nd2 N141 122.16(7) 3_566 . ?
N121 Nd2 N141 62.77(7) 3_566 . ?
N121 Nd2 N141 117.23(7) . . ?
N141 Nd2 N141 180.00(5) 3_566 . ?
N112 Nd2 N161 64.91(7) . . ?
N112 Nd2 N161 115.09(7) 3_566 . ?
N152 Nd2 N161 121.78(7) 3_566 . ?
N152 Nd2 N161 58.22(7) . . ?
N132 Nd2 N161 64.00(7) . . ?
N132 Nd2 N161 116.00(7) 3_566 . ?
N121 Nd2 N161 117.90(7) 3_566 . ?
N121 Nd2 N161 62.10(7) . . ?
N141 Nd2 N161 118.43(6) 3_566 . ?
N141 Nd2 N161 61.57(6) . . ?
N112 Nd2 N161 115.09(7) . 3_566 ?
N112 Nd2 N161 64.91(7) 3_566 3_566 ?
N152 Nd2 N161 58.22(7) 3_566 3_566 ?
N152 Nd2 N161 121.78(7) . 3_566 ?
N132 Nd2 N161 116.00(7) . 3_566 ?
N132 Nd2 N161 64.00(7) 3_566 3_566 ?
N121 Nd2 N161 62.10(7) 3_566 3_566 ?
N121 Nd2 N161 117.90(7) . 3_566 ?
N141 Nd2 N161 61.57(6) 3_566 3_566 ?
N141 Nd2 N161 118.43(6) . 3_566 ?
N161 Nd2 N161 180.000(1) . 3_566 ?
N151 B2 N131 109.6(3) 3_566 . ?
N151 B2 N111 109.8(3) 3_566 . ?
N131 B2 N111 108.4(3) . . ?
C15 N11 N12 110.0(3) . . ?
C15 N11 B1 128.5(3) . . ?
N12 N11 B1 121.5(2) . . ?
C13 N12 N11 105.8(2) . . ?
C13 N12 Nd1 127.0(2) . . ?
N11 N12 Nd1 127.21(18) . . ?
N12 C13 C14 110.8(3) . . ?
N12 C13 C22 120.1(3) . . ?
C14 C13 C22 129.1(3) . . ?
C15 C14 C13 104.8(3) . . ?
N11 C15 C14 108.7(3) . . ?
C26 N21 C22 116.8(3) . . ?
C26 N21 Nd1 124.7(2) . . ?
C22 N21 Nd1 118.3(2) . . ?
N21 C22 C23 121.8(3) . . ?
N21 C22 C13 117.1(3) . . ?
C23 C22 C13 121.1(3) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 118.3(3) . . ?
C26 C25 C24 118.6(4) . . ?
N21 C26 C25 124.4(3) . . ?
C35 N31 N32 110.2(3) . . ?
C35 N31 B1 128.4(3) . 3_567 ?
N32 N31 B1 121.4(3) . 3_567 ?
C33 N32 N31 105.4(2) . . ?
C33 N32 Nd1 126.27(19) . . ?
N31 N32 Nd1 128.36(18) . . ?
N32 C33 C34 110.9(3) . . ?
N32 C33 C42 119.4(3) . . ?
C34 C33 C42 129.7(3) . . ?
C35 C34 C33 104.5(3) . . ?
N31 C35 C34 109.0(3) . . ?
C42 N41 C46 116.9(3) . . ?
C42 N41 Nd1 118.40(19) . . ?
C46 N41 Nd1 124.6(2) . . ?
N41 C42 C43 123.0(3) . . ?
N41 C42 C33 117.3(3) . . ?
C43 C42 C33 119.6(3) . . ?
C44 C43 C42 118.6(3) . . ?
C43 C44 C45 119.7(3) . . ?
C44 C45 C46 117.4(3) . . ?
N41 C46 C45 124.3(3) . . ?
C55 N51 N52 109.9(3) . . ?
C55 N51 B1 127.7(3) . . ?
N52 N51 B1 122.4(3) . . ?
C53 N52 N51 106.1(2) . . ?
C53 N52 Nd1 126.6(2) . . ?
N51 N52 Nd1 127.26(18) . . ?
N52 C53 C54 110.7(3) . . ?
N52 C53 C62 119.9(3) . 3_567 ?
C54 C53 C62 129.3(3) . 3_567 ?
C55 C54 C53 104.6(3) . . ?
N51 C55 C54 108.7(3) . . ?
C62 N61 C66 116.7(3) . . ?
C62 N61 Nd1 118.39(19) . . ?
C66 N61 Nd1 124.6(2) . . ?
N61 C62 C63 122.8(3) . . ?
N61 C62 C53 116.8(3) . 3_567 ?
C63 C62 C53 120.4(3) . 3_567 ?
C64 C63 C62 118.8(4) . . ?
C65 C64 C63 118.9(3) . . ?
C64 C65 C66 118.6(3) . . ?
N61 C66 C65 124.1(3) . . ?
C115 N111 N112 110.2(3) . . ?
C115 N111 B2 128.7(3) . . ?
N112 N111 B2 121.1(2) . . ?
C113 N112 N111 106.1(2) . . ?
C113 N112 Nd2 125.14(19) . . ?
N111 N112 Nd2 128.65(18) . . ?
N112 C113 C114 110.0(3) . . ?
N112 C113 C122 120.7(3) . . ?
C114 C113 C122 129.3(3) . . ?
C115 C114 C113 104.8(3) . . ?
N111 C115 C114 108.9(3) . . ?
C126 N121 C122 116.5(3) . . ?
C126 N121 Nd2 125.25(19) . . ?
C122 N121 Nd2 118.2(2) . . ?
N121 C122 C123 122.1(3) . . ?
N121 C122 C113 116.8(3) . . ?
C123 C122 C113 121.1(3) . . ?
C124 C123 C122 120.2(3) . . ?
C123 C124 C125 118.2(3) . . ?
C126 C125 C124 118.6(3) . . ?
N121 C126 C125 124.5(3) . . ?
C135 N131 N132 110.5(2) . . ?
C135 N131 B2 127.8(3) . . ?
N132 N131 B2 121.7(2) . . ?
C133 N132 N131 106.1(2) . . ?
C133 N132 Nd2 126.53(19) . . ?
N131 N132 Nd2 127.40(17) . . ?
N132 C133 C134 110.0(3) . . ?
N132 C133 C142 120.9(3) . . ?
C134 C133 C142 129.0(3) . . ?
C135 C134 C133 105.3(3) . . ?
N131 C135 C134 108.1(3) . . ?
C146 N141 C142 116.2(3) . . ?
C146 N141 Nd2 125.3(2) . . ?
C142 N141 Nd2 118.5(2) . . ?
N141 C142 C143 122.3(3) . . ?
N141 C142 C133 116.2(3) . . ?
C143 C142 C133 121.5(3) . . ?
C144 C143 C142 119.2(3) . . ?
C143 C144 C145 119.5(3) . . ?
C146 C145 C144 117.6(3) . . ?
N141 C146 C145 125.1(3) . . ?
C155 N151 N152 110.2(2) . . ?
C155 N151 B2 127.9(3) . 3_566 ?
N152 N151 B2 121.8(2) . 3_566 ?
C153 N152 N151 105.3(2) . . ?
C153 N152 Nd2 126.64(19) . . ?
N151 N152 Nd2 127.83(18) . . ?
N152 C153 C154 110.9(3) . . ?
N152 C153 C162 119.6(3) . . ?
C154 C153 C162 129.5(3) . . ?
C155 C154 C153 104.7(3) . . ?
N151 C155 C154 108.9(3) . . ?
C162 N161 C166 116.5(3) . . ?
C162 N161 Nd2 117.45(19) . . ?
C166 N161 Nd2 125.4(2) . . ?
N161 C162 C163 122.9(3) . . ?
N161 C162 C153 116.9(3) . . ?
C163 C162 C153 120.1(3) . . ?
C164 C163 C162 119.7(3) . . ?
C165 C164 C163 118.0(3) . . ?
C164 C165 C166 119.2(3) . . ?
N161 C166 C165 123.6(3) . . ?
C211 B200 C221 105.5(3) . . ?
C211 B200 C231 111.2(3) . . ?
C221 B200 C231 112.6(3) . . ?
C211 B200 C241 110.4(3) . . ?
C221 B200 C241 109.2(3) . . ?
C231 B200 C241 108.0(3) . . ?
C212 C211 C216 114.9(4) . . ?
C212 C211 B200 123.3(3) . . ?
C216 C211 B200 121.6(3) . . ?
C213 C212 C211 122.8(4) . . ?
C214 C213 C212 119.7(5) . . ?
C215 C214 C213 119.7(4) . . ?
C214 C215 C216 119.4(4) . . ?
C215 C216 C211 123.3(4) . . ?
C226 C221 C222 113.8(3) . . ?
C226 C221 B200 126.1(3) . . ?
C222 C221 B200 120.1(3) . . ?
C223 C222 C221 122.6(3) . . ?
C224 C223 C222 120.9(3) . . ?
C223 C224 C225 118.9(4) . . ?
C224 C225 C226 120.2(4) . . ?
C225 C226 C221 123.5(3) . . ?
C236 C231 C232 113.6(3) . . ?
C236 C231 B200 125.3(3) . . ?
C232 C231 B200 121.0(3) . . ?
C233 C232 C231 123.4(3) . . ?
C234 C233 C232 120.2(4) . . ?
C235 C234 C233 118.4(4) . . ?
C234 C235 C236 121.1(4) . . ?
C235 C236 C231 123.2(4) . . ?
C246 C241 C242 114.1(3) . . ?
C246 C241 B200 121.8(3) . . ?
C242 C241 B200 124.1(3) . . ?
C243 C242 C241 123.5(3) . . ?
C244 C243 C242 120.0(3) . . ?
C245 C244 C243 118.4(3) . . ?
C244 C245 C246 120.5(3) . . ?
C245 C246 C241 123.5(3) . . ?
O313 C312 C311 100.3(13) . . ?
C312 O313 C314 102.4(10) . . ?
C315 C314 O313 106.8(11) . . ?
O300 C300 C301 123.0(10) . . ?
O300 C300 C302 120.7(12) . . ?
C301 C300 C302 114.6(13) . . ?
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
Nd1 N32 2.664(2) 3_567 ?
Nd1 N32 2.664(2) . ?
Nd1 N52 2.680(2) . ?
Nd1 N52 2.680(2) 3_567 ?
Nd1 N12 2.702(2) . ?
Nd1 N12 2.702(2) 3_567 ?
Nd1 N41 2.924(2) 3_567 ?
Nd1 N41 2.924(2) . ?
Nd1 N61 2.945(2) . ?
Nd1 N61 2.945(2) 3_567 ?
Nd1 N21 2.963(3) 3_567 ?
Nd1 N21 2.963(3) . ?
B1 N31 1.522(4) 3_567 ?
B1 N51 1.525(5) . ?
B1 N11 1.540(5) . ?
Nd2 N112 2.662(2) . ?
Nd2 N112 2.662(2) 3_566 ?
Nd2 N152 2.672(3) 3_566 ?
Nd2 N152 2.672(3) . ?
Nd2 N132 2.693(2) . ?
Nd2 N132 2.693(2) 3_566 ?
Nd2 N121 2.899(2) 3_566 ?
Nd2 N121 2.899(3) . ?
Nd2 N141 2.970(2) 3_566 ?
Nd2 N141 2.970(2) . ?
Nd2 N161 2.970(3) . ?
Nd2 N161 2.970(3) 3_566 ?
B2 N151 1.526(4) 3_566 ?
B2 N131 1.537(4) . ?
B2 N111 1.540(4) . ?
N11 C15 1.349(4) . ?
N11 N12 1.360(3) . ?
N12 C13 1.333(4) . ?
C13 C14 1.398(4) . ?
C13 C22 1.453(4) . ?
C14 C15 1.359(5) . ?
N21 C26 1.346(4) . ?
N21 C22 1.352(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.380(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.373(4) . ?
N31 C35 1.346(4) . ?
N31 N32 1.365(3) . ?
N31 B1 1.522(4) 3_567 ?
N32 C33 1.346(4) . ?
C33 C34 1.400(4) . ?
C33 C42 1.465(4) . ?
C34 C35 1.364(4) . ?
N41 C42 1.332(4) . ?
N41 C46 1.340(4) . ?
C42 C43 1.398(4) . ?
C43 C44 1.372(5) . ?
C44 C45 1.381(5) . ?
C45 C46 1.388(4) . ?
N51 C55 1.346(4) . ?
N51 N52 1.358(3) . ?
N52 C53 1.334(4) . ?
C53 C54 1.398(4) . ?
C53 C62 1.472(4) 3_567 ?
C54 C55 1.365(5) . ?
N61 C62 1.339(4) . ?
N61 C66 1.345(4) . ?
C62 C63 1.403(4) . ?
C62 C53 1.472(4) 3_567 ?
C63 C64 1.379(5) . ?
C64 C65 1.376(5) . ?
C65 C66 1.381(4) . ?
N111 C115 1.350(4) . ?
N111 N112 1.358(3) . ?
N112 C113 1.343(4) . ?
C113 C114 1.413(4) . ?
C113 C122 1.451(4) . ?
C114 C115 1.359(4) . ?
N121 C126 1.339(4) . ?
N121 C122 1.354(4) . ?
C122 C123 1.382(4) . ?
C123 C124 1.373(5) . ?
C124 C125 1.384(5) . ?
C125 C126 1.368(4) . ?
N131 C135 1.352(4) . ?
N131 N132 1.359(3) . ?
N132 C133 1.348(4) . ?
C133 C134 1.404(4) . ?
C133 C142 1.454(4) . ?
C134 C135 1.372(4) . ?
N141 C146 1.342(4) . ?
N141 C142 1.361(4) . ?
C142 C143 1.387(4) . ?
C143 C144 1.378(5) . ?
C144 C145 1.382(5) . ?
C145 C146 1.373(4) . ?
N151 C155 1.347(4) . ?
N151 N152 1.361(3) . ?
N151 B2 1.526(4) 3_566 ?
N152 C153 1.351(4) . ?
C153 C154 1.392(4) . ?
C153 C162 1.470(4) . ?
C154 C155 1.367(4) . ?
N161 C162 1.341(4) . ?
N161 C166 1.345(4) . ?
C162 C163 1.388(4) . ?
C163 C164 1.380(4) . ?
C164 C165 1.372(4) . ?
C165 C166 1.386(4) . ?
B200 C211 1.641(5) . ?
B200 C221 1.644(5) . ?
B200 C231 1.649(5) . ?
B200 C241 1.654(5) . ?
C211 C212 1.397(5) . ?
C211 C216 1.409(5) . ?
C212 C213 1.393(5) . ?
C213 C214 1.385(7) . ?
C214 C215 1.380(6) . ?
C215 C216 1.384(5) . ?
C221 C226 1.403(5) . ?
C221 C222 1.421(5) . ?
C222 C223 1.384(5) . ?
C223 C224 1.370(5) . ?
C224 C225 1.375(5) . ?
C225 C226 1.386(5) . ?
C231 C236 1.399(4) . ?
C231 C232 1.416(4) . ?
C232 C233 1.382(4) . ?
C233 C234 1.379(5) . ?
C234 C235 1.367(5) . ?
C235 C236 1.382(5) . ?
C241 C246 1.394(4) . ?
C241 C242 1.401(4) . ?
C242 C243 1.386(4) . ?
C243 C244 1.386(4) . ?
C244 C245 1.377(5) . ?
C245 C246 1.384(4) . ?
C311 C312 1.407(16) . ?
C312 O313 1.363(16) . ?
O313 C314 1.424(12) . ?
C314 C315 1.353(13) . ?
O300 C300 1.298(15) . ?
C300 C301 1.401(13) . ?
C300 C302 1.471(11) . ?
