#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:19:21 +0100 (jue 24 de mar de 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000791.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_7000791
loop_
_publ_author_name
'Huang, Wei'
'Wu, Dayu'
'Guo, Dong'
'Zhu, Xiang'
'He, Cheng'
'Meng, Qingjin'
'Duan, Chunying'
_publ_section_title
;
 Efficient near-infrared emission of a Ytterbium(iii) compound with a
 green light rhodamine donor
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2081
_journal_page_last               2084
_journal_paper_doi               10.1039/b820131e
_journal_year                    2009
_chemical_formula_moiety         Yb(C36H33N5O3)2NO3.(CH3OH)3.H2O
_chemical_formula_sum            'C75 H80 N11 O13 Yb'
_chemical_formula_weight         1516.54
_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                 96.300(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.1677(19)
_cell_length_b                   20.3403(17)
_cell_length_c                   15.2038(13)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.45
_cell_volume                     7428.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.8321
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13063
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0555
_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)+(0.1127P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                9188
_reflns_number_total             13063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820131e.txt
_cod_data_source_block           1
_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_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7000791
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 0.710049(8) 0.056953(11) 0.633630(12) 0.04542(7) Uani 1 1 d . . .
O1 O 0.66426(14) 0.14795(17) 0.5816(2) 0.0584(10) Uani 1 1 d . . .
O2 O 0.73463(15) -0.05186(16) 0.6553(2) 0.0555(10) Uani 1 1 d . . .
O3 O 0.57629(15) -0.16875(19) 0.6772(2) 0.0629(10) Uani 1 1 d . . .
O4 O 0.69313(14) 0.06745(17) 0.7753(2) 0.0532(10) Uani 1 1 d . . .
O5 O 0.75562(14) 0.04766(17) 0.5062(2) 0.0532(10) Uani 1 1 d . . .
O6 O 0.89618(13) 0.2022(2) 0.5238(2) 0.0629(11) Uani 1 1 d . . .
N1 N 0.76667(16) 0.1529(2) 0.6586(3) 0.0518(11) Uani 1 1 d . . .
N2 N 0.80578(17) 0.0377(2) 0.6991(3) 0.0537(12) Uani 1 1 d . . .
N3 N 0.82266(18) -0.0259(3) 0.7153(3) 0.0647(13) Uani 1 1 d . . .
H3B H 0.8551 -0.0368 0.7399 0.078 Uiso 1 1 calc R . .
N4 N 0.5533(3) -0.1711(3) 0.3671(3) 0.097(2) Uani 1 1 d . . .
H4B H 0.5688 -0.1747 0.3191 0.117 Uiso 1 1 calc R . .
N5 N 0.5819(2) -0.1380(3) 0.9850(4) 0.0946(18) Uani 1 1 d DU . .
H5B H 0.6022 -0.1463 1.0370 0.114 Uiso 1 1 d R A .
N6 N 0.61872(15) 0.01680(19) 0.6536(2) 0.0426(10) Uani 1 1 d . . .
N7 N 0.65641(15) 0.0077(2) 0.5030(2) 0.0465(10) Uani 1 1 d . . .
N8 N 0.68061(16) 0.0056(2) 0.4266(2) 0.0494(11) Uani 1 1 d . . .
H8B H 0.6634 -0.0077 0.3773 0.059 Uiso 1 1 calc R . .
N9 N 0.77366(18) 0.3699(2) 0.4137(3) 0.0581(12) Uani 1 1 d . . .
H9A H 0.7423 0.3803 0.3849 0.070 Uiso 1 1 calc R . .
N10 N 1.0120(2) 0.0436(3) 0.6784(4) 0.125(2) Uani 1 1 d DU . .
H10B H 1.0140 0.0024 0.7003 0.150 Uiso 1 1 d R B .
C1 C 0.7423(2) 0.2107(3) 0.6378(3) 0.0514(13) Uani 1 1 d . . .
C2 C 0.6861(2) 0.2069(3) 0.5957(3) 0.0541(14) Uani 1 1 d . . .
C3 C 0.6592(3) 0.2647(3) 0.5754(3) 0.0664(17) Uani 1 1 d . . .
H3A H 0.6227 0.2643 0.5485 0.080 Uiso 1 1 calc R . .
C4 C 0.6865(3) 0.3257(3) 0.5952(4) 0.0743(19) Uani 1 1 d . . .
H4A H 0.6671 0.3645 0.5809 0.089 Uiso 1 1 calc R . .
C5 C 0.7392(3) 0.3295(3) 0.6338(4) 0.0731(18) Uani 1 1 d . . .
H5A H 0.7556 0.3703 0.6463 0.088 Uiso 1 1 calc R . .
C6 C 0.7695(2) 0.2715(3) 0.6553(3) 0.0614(15) Uani 1 1 d . . .
C7 C 0.8252(3) 0.2676(3) 0.6960(4) 0.0734(18) Uani 1 1 d . . .
H7A H 0.8457 0.3059 0.7082 0.088 Uiso 1 1 calc R . .
C8 C 0.8484(2) 0.2090(3) 0.7169(4) 0.0680(17) Uani 1 1 d . . .
H8A H 0.8848 0.2071 0.7441 0.082 Uiso 1 1 calc R . .
C9 C 0.8188(2) 0.1512(3) 0.6985(3) 0.0574(15) Uani 1 1 d . . .
C10 C 0.8394(2) 0.0848(3) 0.7191(3) 0.0616(16) Uani 1 1 d . . .
H10A H 0.8754 0.0774 0.7457 0.074 Uiso 1 1 calc R . .
C11 C 0.7825(2) -0.0689(3) 0.6883(4) 0.0615(16) Uani 1 1 d . . .
C12 C 0.7959(2) -0.1393(3) 0.6963(4) 0.0630(16) Uani 1 1 d . . .
C13 C 0.8514(3) -0.1609(4) 0.7034(5) 0.093(2) Uani 1 1 d . . .
H13A H 0.8801 -0.1302 0.7056 0.111 Uiso 1 1 calc R . .
C14 C 0.8640(3) -0.2271(4) 0.7072(7) 0.122(3) Uani 1 1 d . . .
H14A H 0.9009 -0.2412 0.7139 0.146 Uiso 1 1 calc R . .
C15 C 0.8207(3) -0.2726(4) 0.7009(6) 0.116(3) Uani 1 1 d . . .
H15A H 0.8291 -0.3172 0.7006 0.140 Uiso 1 1 calc R . .
C16 C 0.7650(3) -0.2531(3) 0.6949(5) 0.081(2) Uani 1 1 d . . .
H16A H 0.7368 -0.2843 0.6939 0.098 Uiso 1 1 calc R . .
C17 C 0.7522(2) -0.1867(3) 0.6907(4) 0.0607(15) Uani 1 1 d . . .
C18 C 0.6925(2) -0.1714(2) 0.6849(3) 0.0525(14) Uani 1 1 d . . .
C19 C 0.6660(2) -0.1598(3) 0.7606(3) 0.0535(14) Uani 1 1 d . . .
C20 C 0.6952(2) -0.1512(3) 0.8481(3) 0.0607(15) Uani 1 1 d . A .
H20A H 0.7339 -0.1518 0.8547 0.073 Uiso 1 1 calc R . .
C21 C 0.6687(3) -0.1422(3) 0.9201(4) 0.0677(17) Uani 1 1 d . . .
C22 C 0.6093(3) -0.1443(3) 0.9119(4) 0.0717(18) Uani 1 1 d . A .
C23 C 0.5790(3) -0.1535(3) 0.8283(4) 0.0671(16) Uani 1 1 d . . .
H23A H 0.5403 -0.1548 0.8223 0.080 Uiso 1 1 calc R A .
C24 C 0.6078(2) -0.1605(3) 0.7559(3) 0.0567(14) Uani 1 1 d . A .
C25 C 0.6011(2) -0.1724(3) 0.6010(3) 0.0587(15) Uani 1 1 d . . .
C26 C 0.5650(3) -0.1722(3) 0.5237(4) 0.0676(17) Uani 1 1 d . . .
H26A H 0.5267 -0.1714 0.5255 0.081 Uiso 1 1 calc R . .
C27 C 0.5874(3) -0.1734(3) 0.4436(4) 0.0723(18) Uani 1 1 d . . .
C28 C 0.6468(3) -0.1777(3) 0.4412(4) 0.0669(17) Uani 1 1 d . . .
C29 C 0.6807(3) -0.1792(3) 0.5209(4) 0.0633(16) Uani 1 1 d . . .
H29A H 0.7190 -0.1832 0.5196 0.076 Uiso 1 1 calc R . .
C30 C 0.6599(2) -0.1749(3) 0.6036(3) 0.0540(14) Uani 1 1 d . . .
C31 C 0.6711(3) -0.1799(3) 0.3575(4) 0.095(2) Uani 1 1 d . . .
H31A H 0.7109 -0.1827 0.3691 0.142 Uiso 1 1 calc R . .
H31B H 0.6612 -0.1408 0.3242 0.142 Uiso 1 1 calc R . .
H31C H 0.6573 -0.2177 0.3242 0.142 Uiso 1 1 calc R . .
C32 C 0.4957(3) -0.1634(4) 0.3579(5) 0.117(3) Uani 1 1 d . . .
H32A H 0.4879 -0.1169 0.3625 0.141 Uiso 1 1 calc R . .
H32B H 0.4817 -0.1848 0.4080 0.141 Uiso 1 1 calc R . .
C33 C 0.4646(4) -0.1870(5) 0.2806(6) 0.148(4) Uani 1 1 d . . .
H33A H 0.4257 -0.1787 0.2839 0.222 Uiso 1 1 calc R . .
H33B H 0.4705 -0.2334 0.2753 0.222 Uiso 1 1 calc R . .
H33C H 0.4762 -0.1648 0.2300 0.222 Uiso 1 1 calc R . .
C34 C 0.6992(3) -0.1329(4) 1.0100(4) 0.092(2) Uani 1 1 d . A .
H34A H 0.7385 -0.1324 1.0058 0.138 Uiso 1 1 calc R . .
H34B H 0.6903 -0.1682 1.0478 0.138 Uiso 1 1 calc R . .
H34C H 0.6882 -0.0919 1.0342 0.138 Uiso 1 1 calc R . .
C35 C 0.5228(3) -0.1149(5) 0.9946(11) 0.087(5) Uiso 0.386(10) 1 d PDU A 1
H35A H 0.5045 -0.0989 0.9387 0.105 Uiso 0.386(10) 1 calc PR A 1
H35B H 0.5227 -0.0806 1.0388 0.105 Uiso 0.386(10) 1 calc PR A 1
C36 C 0.4943(7) -0.1785(7) 1.0244(13) 0.103(6) Uiso 0.386(10) 1 d PDU A 1
H36A H 0.4557 -0.1697 1.0295 0.154 Uiso 0.386(10) 1 calc PR A 1
H36B H 0.5123 -0.1925 1.0807 0.154 Uiso 0.386(10) 1 calc PR A 1
H36C H 0.4972 -0.2126 0.9815 0.154 Uiso 0.386(10) 1 calc PR A 1
C35' C 0.5196(3) -0.1546(7) 0.9776(5) 0.095(3) Uiso 0.614(10) 1 d PDU A 2
H35C H 0.5112 -0.1926 0.9398 0.114 Uiso 0.614(10) 1 calc PR A 2
H35D H 0.4973 -0.1177 0.9540 0.114 Uiso 0.614(10) 1 calc PR A 2
C36' C 0.5091(5) -0.1696(6) 1.0745(7) 0.102(4) Uiso 0.614(10) 1 d PDU A 2
H36D H 0.4706 -0.1808 1.0763 0.153 Uiso 0.614(10) 1 calc PR A 2
H36E H 0.5181 -0.1315 1.1106 0.153 Uiso 0.614(10) 1 calc PR A 2
H36F H 0.5320 -0.2058 1.0966 0.153 Uiso 0.614(10) 1 calc PR A 2
C37 C 0.6040(2) 0.0216(2) 0.7365(3) 0.0469(13) Uani 1 1 d . . .
C38 C 0.6461(2) 0.0481(2) 0.8008(3) 0.0501(14) Uani 1 1 d . . .
C39 C 0.6322(3) 0.0507(3) 0.8868(4) 0.0614(16) Uani 1 1 d . . .
H39A H 0.6581 0.0662 0.9317 0.074 Uiso 1 1 calc R . .
C40 C 0.5801(3) 0.0304(3) 0.9071(4) 0.0677(17) Uani 1 1 d . . .
H40A H 0.5723 0.0331 0.9655 0.081 Uiso 1 1 calc R . .
C41 C 0.5398(2) 0.0069(3) 0.8450(4) 0.0667(17) Uani 1 1 d . . .
H41A H 0.5052 -0.0054 0.8610 0.080 Uiso 1 1 calc R . .
C42 C 0.5510(2) 0.0014(3) 0.7578(3) 0.0531(14) Uani 1 1 d . . .
C43 C 0.5144(2) -0.0243(3) 0.6875(3) 0.0553(14) Uani 1 1 d . . .
H43A H 0.4789 -0.0377 0.6978 0.066 Uiso 1 1 calc R . .
C44 C 0.5306(2) -0.0296(3) 0.6043(3) 0.0502(13) Uani 1 1 d . . .
H44A H 0.5066 -0.0475 0.5585 0.060 Uiso 1 1 calc R . .
C45 C 0.58388(19) -0.0078(2) 0.5888(3) 0.0467(13) Uani 1 1 d . . .
C46 C 0.6060(2) -0.0116(2) 0.5040(3) 0.0466(13) Uani 1 1 d . . .
H46A H 0.5848 -0.0271 0.4535 0.056 Uiso 1 1 calc R . .
C47 C 0.7335(2) 0.0261(3) 0.4347(3) 0.0483(13) Uani 1 1 d . . .
C48 C 0.7650(2) 0.0225(3) 0.3571(3) 0.0504(13) Uani 1 1 d . . .
C49 C 0.7476(3) -0.0195(3) 0.2862(3) 0.0656(16) Uani 1 1 d . . .
H49A H 0.7154 -0.0446 0.2870 0.079 Uiso 1 1 calc R . .
C50 C 0.7790(3) -0.0235(4) 0.2141(4) 0.0779(19) Uani 1 1 d . . .
H50A H 0.7673 -0.0509 0.1667 0.093 Uiso 1 1 calc R . .
C51 C 0.8254(2) 0.0115(3) 0.2129(4) 0.0663(17) Uani 1 1 d . . .
H51A H 0.8457 0.0088 0.1645 0.080 Uiso 1 1 calc R . .
C52 C 0.8435(2) 0.0517(3) 0.2832(4) 0.0595(16) Uani 1 1 d . . .
H52A H 0.8767 0.0745 0.2827 0.071 Uiso 1 1 calc R . .
C53 C 0.8130(2) 0.0586(2) 0.3540(4) 0.0511(14) Uani 1 1 d . . .
C54 C 0.8359(2) 0.1063(3) 0.4230(3) 0.0522(14) Uani 1 1 d . . .
C55 C 0.8825(2) 0.0893(3) 0.4846(3) 0.0582(15) Uani 1 1 d . . .
C56 C 0.9008(2) 0.0241(3) 0.5024(4) 0.0699(17) Uani 1 1 d . B .
H56A H 0.8833 -0.0095 0.4684 0.084 Uiso 1 1 calc R . .
C57 C 0.9415(2) 0.0080(3) 0.5650(4) 0.078(2) Uani 1 1 d . . .
C58 C 0.9690(3) 0.0579(4) 0.6140(5) 0.086(2) Uani 1 1 d . B .
C59 C 0.9535(2) 0.1238(4) 0.5987(4) 0.081(2) Uani 1 1 d . . .
H59A H 0.9723 0.1572 0.6314 0.098 Uiso 1 1 calc R B .
C60 C 0.9100(2) 0.1387(3) 0.5350(3) 0.0609(16) Uani 1 1 d . B .
C61 C 0.84944(19) 0.2201(3) 0.4722(3) 0.0481(13) Uani 1 1 d . . .
C62 C 0.8355(2) 0.2848(3) 0.4684(3) 0.0530(14) Uani 1 1 d . . .
H62A H 0.8589 0.3154 0.4988 0.064 Uiso 1 1 calc R . .
C63 C 0.7868(2) 0.3059(3) 0.4200(3) 0.0473(13) Uani 1 1 d . . .
C64 C 0.7487(2) 0.2573(3) 0.3788(3) 0.0474(13) Uani 1 1 d . . .
C65 C 0.76544(19) 0.1939(2) 0.3782(3) 0.0445(12) Uani 1 1 d . . .
H65A H 0.7425 0.1635 0.3465 0.053 Uiso 1 1 calc R . .
C66 C 0.8165(2) 0.1715(3) 0.4236(3) 0.0476(12) Uani 1 1 d . . .
C67 C 0.6912(2) 0.2773(3) 0.3375(3) 0.0567(15) Uani 1 1 d . . .
H67A H 0.6717 0.2393 0.3131 0.085 Uiso 1 1 calc R . .
H67B H 0.6946 0.3088 0.2915 0.085 Uiso 1 1 calc R . .
H67C H 0.6709 0.2965 0.3820 0.085 Uiso 1 1 calc R . .
C68 C 0.8082(3) 0.4220(3) 0.4514(4) 0.0730(18) Uani 1 1 d . . .
H68A H 0.8410 0.4248 0.4202 0.088 Uiso 1 1 calc R . .
H68B H 0.8204 0.4113 0.5126 0.088 Uiso 1 1 calc R . .
C69 C 0.7805(3) 0.4872(3) 0.4481(5) 0.093(2) Uani 1 1 d . . .
H69A H 0.8061 0.5196 0.4741 0.140 Uiso 1 1 calc R . .
H69B H 0.7486 0.4853 0.4804 0.140 Uiso 1 1 calc R . .
H69C H 0.7689 0.4987 0.3876 0.140 Uiso 1 1 calc R . .
C70 C 0.9587(3) -0.0624(4) 0.5820(6) 0.103(3) Uani 1 1 d . B .
H70A H 0.9358 -0.0907 0.5427 0.155 Uiso 1 1 calc R . .
H70B H 0.9543 -0.0737 0.6422 0.155 Uiso 1 1 calc R . .
H70C H 0.9970 -0.0678 0.5720 0.155 Uiso 1 1 calc R . .
C71 C 1.0540(4) 0.0972(6) 0.7180(8) 0.125(5) Uiso 0.50 1 d PDU B 1
H71A H 1.0903 0.0792 0.7384 0.150 Uiso 0.50 1 calc PR B 1
H71B H 1.0578 0.1333 0.6774 0.150 Uiso 0.50 1 calc PR B 1
C72 C 1.0201(8) 0.1165(8) 0.7955(9) 0.210(9) Uiso 0.50 1 d PDU B 1
H72A H 1.0294 0.1467 0.8434 0.316 Uiso 0.50 1 d PR B 1
H72B H 1.0201 0.0725 0.8183 0.316 Uiso 0.50 1 d PR B 1
H72C H 0.9838 0.1268 0.7666 0.316 Uiso 0.50 1 d PR B 1
C71' C 1.0454(5) 0.0934(7) 0.7395(8) 0.139(5) Uiso 0.50 1 d PDU B 2
H71C H 1.0642 0.0727 0.7921 0.167 Uiso 0.50 1 calc PR B 2
H71D H 1.0224 0.1294 0.7564 0.167 Uiso 0.50 1 calc PR B 2
C72' C 1.0869(5) 0.1158(7) 0.6742(11) 0.142(6) Uiso 0.50 1 d PDU B 2
H72D H 1.1111 0.1492 0.7016 0.212 Uiso 0.50 1 calc PR B 2
H72E H 1.0666 0.1332 0.6215 0.212 Uiso 0.50 1 calc PR B 2
H72F H 1.1087 0.0789 0.6591 0.212 Uiso 0.50 1 calc PR B 2
N11 N 1.3893(3) 0.4562(2) 1.3048(3) 0.118(2) Uiso 1 1 d DU . .
O12 O 1.3627(5) 0.4079(5) 1.3336(8) 0.149(6) Uiso 0.420(7) 1 d PDU C 1
O11 O 1.3988(5) 0.4537(6) 1.2233(5) 0.101(4) Uiso 0.420(7) 1 d PDU C 1
O13 O 1.3970(6) 0.5072(4) 1.3533(7) 0.128(5) Uiso 0.420(7) 1 d PDU C 1
O11' O 1.3892(4) 0.4830(4) 1.2280(4) 0.096(3) Uiso 0.580(7) 1 d PDU C 2
O12' O 1.3837(6) 0.4935(5) 1.3708(6) 0.156(5) Uiso 0.580(7) 1 d PDU C 2
O13' O 1.3952(4) 0.3948(3) 1.3176(6) 0.108(3) Uiso 0.580(7) 1 d PDU C 2
O15 O 0.9899(8) 0.2832(10) 0.7222(11) 0.198(7) Uiso 0.50 1 d PD D 3
C78 C 0.9803(13) 0.2651(16) 0.8092(14) 0.218(13) Uiso 0.50 1 d PD D 3
O2W O 0.8405(14) -0.3357(17) 0.451(2) 0.189(13) Uiso 0.25 1 d P . .
O3W O 0.9331(15) 0.4995(17) 0.518(2) 0.191(13) Uiso 0.25 1 d P . .
O1W O 1.4223(4) 0.6385(5) 1.0591(7) 0.081(3) Uiso 0.50 1 d PU E 1
C73 C 1.4117(11) 0.6530(15) 1.1162(13) 0.201(10) Uiso 0.50 1 d PDU F 2
O7 O 1.4319(5) 0.6432(6) 1.0350(7) 0.091(3) Uiso 0.50 1 d PDU F 2
O14 O 1.0789(4) 0.4685(5) 0.6706(6) 0.096(3) Uiso 0.50 1 d PDU . .
C77 C 1.1137(11) 0.4376(14) 0.624(2) 0.226(13) Uiso 0.50 1 d PDU . .
O8 O 1.4145(6) 0.6410(8) 1.2563(10) 0.171(6) Uiso 0.50 1 d PDU . .
C74 C 1.3757(7) 0.6059(9) 1.2141(11) 0.115(5) Uiso 0.50 1 d PDU . .
C75 C 0.9464(6) 0.3122(8) 0.8376(9) 0.098(5) Uiso 0.50 1 d PDU G 1
O9 O 0.9631(7) 0.3293(9) 0.7611(10) 0.178(6) Uiso 0.50 1 d PDU G 1
O10 O 0.9693(8) 0.4403(7) 0.6863(12) 0.183(7) Uiso 0.50 1 d PDU H 2
C76 C 0.9698(8) 0.3853(9) 0.7345(12) 0.122(6) Uiso 0.50 1 d PDU H 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'
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'
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
O4 Yb1 O1 97.14(13) . . ?
O4 Yb1 O2 91.44(13) . . ?
O1 Yb1 O2 161.25(12) . . ?
O4 Yb1 O5 162.51(12) . . ?
O1 Yb1 O5 91.91(13) . . ?
O2 Yb1 O5 84.47(13) . . ?
O4 Yb1 N1 86.06(13) . . ?
O1 Yb1 N1 68.66(13) . . ?
O2 Yb1 N1 128.82(13) . . ?
O5 Yb1 N1 83.34(13) . . ?
O4 Yb1 N6 69.18(12) . . ?
O1 Yb1 N6 84.33(13) . . ?
O2 Yb1 N6 83.20(13) . . ?
O5 Yb1 N6 126.86(12) . . ?
N1 Yb1 N6 140.81(14) . . ?
O4 Yb1 N2 83.62(13) . . ?
O1 Yb1 N2 132.81(14) . . ?
O2 Yb1 N2 64.60(14) . . ?
O5 Yb1 N2 79.26(13) . . ?
N1 Yb1 N2 64.32(15) . . ?
N6 Yb1 N2 137.25(14) . . ?
O4 Yb1 N7 132.61(12) . . ?
O1 Yb1 N7 81.74(12) . . ?
O2 Yb1 N7 80.19(13) . . ?
O5 Yb1 N7 63.46(12) . . ?
N1 Yb1 N7 134.59(13) . . ?
N6 Yb1 N7 63.54(12) . . ?
N2 Yb1 N7 130.79(14) . . ?
O4 Yb1 C38 20.94(12) . . ?
O1 Yb1 C38 93.73(13) . . ?
O2 Yb1 C38 88.34(13) . . ?
O5 Yb1 C38 171.93(13) . . ?
N1 Yb1 C38 104.10(13) . . ?
N6 Yb1 C38 48.24(13) . . ?
N2 Yb1 C38 100.95(14) . . ?
N7 Yb1 C38 111.69(13) . . ?
O4 Yb1 C2 91.98(13) . . ?
O1 Yb1 C2 21.02(12) . . ?
O2 Yb1 C2 174.93(14) . . ?
O5 Yb1 C2 91.16(13) . . ?
N1 Yb1 C2 47.79(14) . . ?
N6 Yb1 C2 101.52(13) . . ?
N2 Yb1 C2 112.10(14) . . ?
N7 Yb1 C2 100.17(13) . . ?
C38 Yb1 C2 96.18(13) . . ?
O4 Yb1 C11 88.79(14) . . ?
O1 Yb1 C11 173.45(14) . . ?
O2 Yb1 C11 19.67(14) . . ?
O5 Yb1 C11 81.64(14) . . ?
N1 Yb1 C11 109.18(15) . . ?
N6 Yb1 C11 100.44(14) . . ?
N2 Yb1 C11 44.93(15) . . ?
N7 Yb1 C11 96.31(14) . . ?
C38 Yb1 C11 92.79(14) . . ?
C2 Yb1 C11 156.77(15) . . ?
O4 Yb1 C47 174.14(13) . . ?
O1 Yb1 C47 87.74(13) . . ?
O2 Yb1 C47 82.96(13) . . ?
O5 Yb1 C47 18.71(12) . . ?
N1 Yb1 C47 98.78(13) . . ?
N6 Yb1 C47 108.27(12) . . ?
N2 Yb1 C47 95.46(13) . . ?
N7 Yb1 C47 44.77(13) . . ?
C38 Yb1 C47 155.97(13) . . ?
C2 Yb1 C47 93.72(13) . . ?
C11 Yb1 C47 86.50(14) . . ?
C2 O1 Yb1 121.1(3) . . ?
C11 O2 Yb1 122.2(3) . . ?
C24 O3 C25 120.0(4) . . ?
C38 O4 Yb1 120.9(3) . . ?
C47 O5 Yb1 124.0(3) . . ?
C60 O6 C61 120.9(4) . . ?
C9 N1 C1 119.8(5) . . ?
C9 N1 Yb1 123.1(4) . . ?
C1 N1 Yb1 116.8(3) . . ?
C10 N2 N3 119.9(4) . . ?
C10 N2 Yb1 121.8(4) . . ?
N3 N2 Yb1 118.3(3) . . ?
C11 N3 N2 111.7(4) . . ?
C11 N3 H3B 124.1 . . ?
N2 N3 H3B 124.1 . . ?
C27 N4 C32 126.9(6) . . ?
C27 N4 H4B 116.6 . . ?
C32 N4 H4B 116.6 . . ?
C22 N5 C35 130.7(8) . . ?
C22 N5 C35' 118.8(6) . . ?
C35 N5 C35' 32.2(6) . . ?
C22 N5 H5B 115.5 . . ?
C35 N5 H5B 113.6 . . ?
C35' N5 H5B 117.4 . . ?
C45 N6 C37 120.8(4) . . ?
C45 N6 Yb1 123.5(3) . . ?
C37 N6 Yb1 115.7(3) . . ?
C46 N7 N8 120.0(4) . . ?
C46 N7 Yb1 122.1(3) . . ?
N8 N7 Yb1 117.7(3) . . ?
C47 N8 N7 114.2(4) . . ?
C47 N8 H8B 122.9 . . ?
N7 N8 H8B 122.9 . . ?
C63 N9 C68 124.6(4) . . ?
C63 N9 H9A 117.7 . . ?
C68 N9 H9A 117.7 . . ?
C58 N10 C71' 126.4(8) . . ?
C58 N10 C71 122.2(7) . . ?
C71' N10 C71 15.3(7) . . ?
C58 N10 H10B 117.7 . . ?
C71' N10 H10B 112.6 . . ?
C71 N10 H10B 120.0 . . ?
N1 C1 C6 122.7(5) . . ?
N1 C1 C2 115.3(4) . . ?
C6 C1 C2 122.0(5) . . ?
O1 C2 C3 125.1(5) . . ?
O1 C2 C1 117.6(5) . . ?
C3 C2 C1 117.3(5) . . ?
O1 C2 Yb1 37.8(2) . . ?
C3 C2 Yb1 162.1(4) . . ?
C1 C2 Yb1 79.9(3) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 122.5(6) . . ?
C5 C4 H4A 118.7 . . ?
C3 C4 H4A 118.7 . . ?
C4 C5 C6 119.8(6) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C1 118.0(5) . . ?
C5 C6 C7 126.3(5) . . ?
C1 C6 C7 115.7(5) . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
N1 C9 C8 120.6(5) . . ?
N1 C9 C10 113.7(5) . . ?
C8 C9 C10 125.7(5) . . ?
N2 C10 C9 116.8(5) . . ?
N2 C10 H10A 121.6 . . ?
C9 C10 H10A 121.6 . . ?
O2 C11 N3 123.1(5) . . ?
O2 C11 C12 119.1(5) . . ?
N3 C11 C12 117.8(5) . . ?
O2 C11 Yb1 38.1(2) . . ?
N3 C11 Yb1 85.0(3) . . ?
C12 C11 Yb1 157.1(4) . . ?
C13 C12 C17 119.2(6) . . ?
C13 C12 C11 120.7(6) . . ?
C17 C12 C11 120.0(5) . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C14 C15 C16 121.9(7) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C17 C16 C15 119.2(7) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C12 119.8(5) . . ?
C16 C17 C18 115.0(5) . . ?
C12 C17 C18 125.1(5) . . ?
C30 C18 C19 118.2(5) . . ?
C30 C18 C17 119.9(5) . . ?
C19 C18 C17 121.5(5) . . ?
C18 C19 C24 120.3(5) . . ?
C18 C19 C20 123.8(5) . . ?
C24 C19 C20 115.7(5) . . ?
C21 C20 C19 122.5(5) . . ?
C21 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 C34 122.2(6) . . ?
C22 C21 C34 118.3(6) . . ?
N5 C22 C23 119.8(6) . . ?
N5 C22 C21 120.1(5) . . ?
C23 C22 C21 120.1(6) . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
O3 C24 C23 115.8(5) . . ?
O3 C24 C19 120.6(5) . . ?
C23 C24 C19 123.6(5) . . ?
O3 C25 C26 115.3(5) . . ?
O3 C25 C30 120.8(4) . . ?
C26 C25 C30 124.0(5) . . ?
C25 C26 C27 118.4(6) . . ?
C25 C26 H26A 120.8 . . ?
C27 C26 H26A 120.8 . . ?
N4 C27 C26 119.7(6) . . ?
N4 C27 C28 119.7(6) . . ?
C26 C27 C28 120.6(5) . . ?
C29 C28 C27 118.3(5) . . ?
C29 C28 C31 120.3(6) . . ?
C27 C28 C31 121.4(6) . . ?
C28 C29 C30 122.9(6) . . ?
C28 C29 H29A 118.5 . . ?
C30 C29 H29A 118.5 . . ?
C18 C30 C29 124.9(5) . . ?
C18 C30 C25 119.4(5) . . ?
C29 C30 C25 115.8(5) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C33 118.9(8) . . ?
N4 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
N4 C32 H32B 107.6 . . ?
C33 C32 H32B 107.6 . . ?
H32A C32 H32B 107.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C21 C34 H34A 109.5 . . ?
C21 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C21 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 102.8(9) . . ?
N5 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
N5 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C35' C36' 103.6(7) . . ?
N5 C35' H35C 111.0 . . ?
C36' C35' H35C 111.0 . . ?
N5 C35' H35D 111.0 . . ?
C36' C35' H35D 111.0 . . ?
H35C C35' H35D 109.0 . . ?
C35' C36' H36D 109.5 . . ?
C35' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N6 C37 C42 122.0(4) . . ?
N6 C37 C38 114.9(4) . . ?
C42 C37 C38 123.0(4) . . ?
O4 C38 C39 125.5(5) . . ?
O4 C38 C37 119.2(4) . . ?
C39 C38 C37 115.3(5) . . ?
O4 C38 Yb1 38.1(2) . . ?
C39 C38 Yb1 163.6(4) . . ?
C37 C38 Yb1 81.1(3) . . ?
C38 C39 C40 121.2(5) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C41 C40 C39 122.9(5) . . ?
C41 C40 H40A 118.5 . . ?
C39 C40 H40A 118.5 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C41 C42 C43 125.5(5) . . ?
C41 C42 C37 118.2(5) . . ?
C43 C42 C37 116.3(5) . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
N6 C45 C44 120.9(4) . . ?
N6 C45 C46 114.6(4) . . ?
C44 C45 C46 124.5(4) . . ?
N7 C46 C45 116.0(4) . . ?
N7 C46 H46A 122.0 . . ?
C45 C46 H46A 122.0 . . ?
O5 C47 N8 120.5(5) . . ?
O5 C47 C48 120.6(5) . . ?
N8 C47 C48 118.9(4) . . ?
O5 C47 Yb1 37.3(2) . . ?
N8 C47 Yb1 83.2(3) . . ?
C48 C47 Yb1 157.9(3) . . ?
C53 C48 C49 118.7(5) . . ?
C53 C48 C47 120.7(5) . . ?
C49 C48 C47 120.5(5) . . ?
C50 C49 C48 119.5(6) . . ?
C50 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C51 C50 C49 120.7(6) . . ?
C51 C50 H50A 119.7 . . ?
C49 C50 H50A 119.7 . . ?
C50 C51 C52 120.2(6) . . ?
C50 C51 H51A 119.9 . . ?
C52 C51 H51A 119.9 . . ?
C51 C52 C53 121.0(6) . . ?
C51 C52 H52A 119.5 . . ?
C53 C52 H52A 119.5 . . ?
C48 C53 C52 119.8(5) . . ?
C48 C53 C54 124.9(5) . . ?
C52 C53 C54 115.3(5) . . ?
C66 C54 C55 117.7(5) . . ?
C66 C54 C53 121.4(4) . . ?
C55 C54 C53 120.6(5) . . ?
C60 C55 C56 116.9(5) . . ?
C60 C55 C54 118.9(5) . . ?
C56 C55 C54 124.1(5) . . ?
C57 C56 C55 123.9(6) . . ?
C57 C56 H56A 118.1 . . ?
C55 C56 H56A 118.1 . . ?
C56 C57 C58 118.5(6) . . ?
C56 C57 C70 121.7(7) . . ?
C58 C57 C70 119.8(6) . . ?
N10 C58 C57 120.5(6) . . ?
N10 C58 C59 119.1(7) . . ?
C57 C58 C59 120.4(6) . . ?
C60 C59 C58 119.6(6) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
O6 C60 C59 117.4(6) . . ?
O6 C60 C55 122.0(4) . . ?
C59 C60 C55 120.6(6) . . ?
O6 C61 C62 118.2(4) . . ?
O6 C61 C66 119.9(5) . . ?
C62 C61 C66 121.9(4) . . ?
C61 C62 C63 121.0(5) . . ?
C61 C62 H62A 119.5 . . ?
C63 C62 H62A 119.5 . . ?
N9 C63 C62 121.3(5) . . ?
N9 C63 C64 119.9(4) . . ?
C62 C63 C64 118.8(5) . . ?
C65 C64 C63 118.6(4) . . ?
C65 C64 C67 121.0(4) . . ?
C63 C64 C67 120.4(5) . . ?
C64 C65 C66 123.1(4) . . ?
C64 C65 H65A 118.4 . . ?
C66 C65 H65A 118.4 . . ?
C54 C66 C65 124.8(4) . . ?
C54 C66 C61 119.3(4) . . ?
C65 C66 C61 115.9(4) . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N9 C68 C69 114.1(5) . . ?
N9 C68 H68A 108.7 . . ?
C69 C68 H68A 108.7 . . ?
N9 C68 H68B 108.7 . . ?
C69 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C57 C70 H70A 109.5 . . ?
C57 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C57 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N10 95.3(7) . . ?
C72 C71 H71A 112.7 . . ?
N10 C71 H71A 112.7 . . ?
C72 C71 H71B 112.7 . . ?
N10 C71 H71B 112.7 . . ?
H71A C71 H71B 110.2 . . ?
C71 C72 H72A 129.4 . . ?
C71 C72 H72B 93.4 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 103.8 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N10 C71' C72' 98.0(7) . . ?
N10 C71' H72B 93.6 . . ?
C72' C71' H72B 164.3 . . ?
N10 C71' H71C 112.2 . . ?
C72' C71' H71C 112.2 . . ?
H72B C71' H71C 53.2 . . ?
N10 C71' H71D 112.2 . . ?
C72' C71' H71D 112.2 . . ?
H72B C71' H71D 72.6 . . ?
H71C C71' H71D 109.8 . . ?
C71' C72' H72D 109.5 . . ?
C71' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
C71' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
O13' N11 O13 134.9(8) . . ?
O13' N11 O12' 118.9(6) . . ?
O13 N11 O12' 23.5(9) . . ?
O13' N11 O12 40.7(7) . . ?
O13 N11 O12 118.4(8) . . ?
O12' N11 O12 95.0(9) . . ?
O13' N11 O11 94.6(7) . . ?
O13 N11 O11 124.0(7) . . ?
O12' N11 O11 145.8(8) . . ?
O12 N11 O11 116.7(7) . . ?
O13' N11 O11' 123.0(6) . . ?
O13 N11 O11' 99.5(7) . . ?
O12' N11 O11' 118.1(6) . . ?
O12 N11 O11' 133.2(8) . . ?
O11 N11 O11' 29.1(6) . . ?
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 O4 2.246(3) . ?
Yb1 O1 2.255(3) . ?
Yb1 O2 2.306(3) . ?
Yb1 O5 2.339(3) . ?
Yb1 N1 2.389(4) . ?
Yb1 N6 2.404(4) . ?
Yb1 N2 2.447(4) . ?
Yb1 N7 2.462(4) . ?
Yb1 C38 3.121(5) . ?
Yb1 C2 3.146(5) . ?
Yb1 C11 3.161(6) . ?
Yb1 C47 3.200(5) . ?
O1 C2 1.318(6) . ?
O2 C11 1.258(7) . ?
O3 C24 1.356(6) . ?
O3 C25 1.363(7) . ?
O4 C38 1.300(6) . ?
O5 C47 1.238(6) . ?
O6 C60 1.341(7) . ?
O6 C61 1.353(5) . ?
N1 C9 1.338(6) . ?
N1 C1 1.339(7) . ?
N2 C10 1.272(7) . ?
N2 N3 1.371(6) . ?
N3 C11 1.338(7) . ?
N3 H3B 0.8600 . ?
N4 C27 1.350(7) . ?
N4 C32 1.394(9) . ?
N4 H4B 0.8600 . ?
N5 C22 1.361(8) . ?
N5 C35 1.525(8) . ?
N5 C35' 1.533(8) . ?
N5 H5B 0.9001 . ?
N6 C45 1.323(6) . ?
N6 C37 1.349(6) . ?
N7 C46 1.283(6) . ?
N7 N8 1.357(5) . ?
N8 C47 1.338(6) . ?
N8 H8B 0.8600 . ?
N9 C63 1.340(6) . ?
N9 C68 1.429(7) . ?
N9 H9A 0.8600 . ?
N10 C58 1.378(8) . ?
N10 C71' 1.543(9) . ?
N10 C71 1.565(9) . ?
N10 H10B 0.9001 . ?
C1 C6 1.411(7) . ?
C1 C2 1.438(7) . ?
C2 C3 1.364(8) . ?
C3 C4 1.421(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.345(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.409(8) . ?
C5 H5A 0.9300 . ?
C6 C7 1.420(8) . ?
C7 C8 1.340(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.389(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.461(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.470(8) . ?
C12 C13 1.405(8) . ?
C12 C17 1.425(8) . ?
C13 C14 1.381(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.392(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.398(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.470(7) . ?
C18 C30 1.393(7) . ?
C18 C19 1.398(7) . ?
C19 C24 1.401(7) . ?
C19 C20 1.448(7) . ?
C20 C21 1.340(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.427(9) . ?
C21 C34 1.493(8) . ?
C22 C23 1.409(8) . ?
C23 C24 1.372(8) . ?
C23 H23A 0.9300 . ?
C25 C26 1.384(7) . ?
C25 C30 1.418(8) . ?
C26 C27 1.387(9) . ?
C26 H26A 0.9300 . ?
C27 C28 1.442(9) . ?
C28 C29 1.387(8) . ?
C28 C31 1.459(9) . ?
C29 C30 1.408(8) . ?
C29 H29A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.408(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.556(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35' C36' 1.554(10) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37 C42 1.415(7) . ?
C37 C38 1.438(7) . ?
C38 C39 1.386(8) . ?
C39 C40 1.392(8) . ?
C39 H39A 0.9300 . ?
C40 C41 1.367(8) . ?
C40 H40A 0.9300 . ?
C41 C42 1.387(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.411(7) . ?
C43 C44 1.369(7) . ?
C43 H43A 0.9300 . ?
C44 C45 1.407(7) . ?
C44 H44A 0.9300 . ?
C45 C46 1.449(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.474(7) . ?
C48 C53 1.377(8) . ?
C48 C49 1.404(7) . ?
C49 C50 1.403(8) . ?
C49 H49A 0.9300 . ?
C50 C51 1.329(9) . ?
C50 H50A 0.9300 . ?
C51 C52 1.378(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.378(8) . ?
C52 H52A 0.9300 . ?
C53 C54 1.491(7) . ?
C54 C66 1.407(7) . ?
C54 C55 1.426(7) . ?
C55 C60 1.389(8) . ?
C55 C56 1.415(9) . ?
C56 C57 1.333(8) . ?
C56 H56A 0.9300 . ?
C57 C58 1.386(10) . ?
C57 C70 1.506(9) . ?
C58 C59 1.405(9) . ?
C59 C60 1.382(7) . ?
C59 H59A 0.9300 . ?
C61 C62 1.358(7) . ?
C61 C66 1.424(7) . ?
C62 C63 1.386(6) . ?
C62 H62A 0.9300 . ?
C63 C64 1.445(7) . ?
C64 C65 1.351(7) . ?
C64 C67 1.517(6) . ?
C65 C66 1.421(6) . ?
C65 H65A 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.483(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.559(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9601 . ?
C72 H72B 0.9601 . ?
C72 H72C 0.9600 . ?
C71' C72' 1.555(11) . ?
C71' H72B 1.4671 . ?
C71' H71C 0.9700 . ?
C71' H71D 0.9700 . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9600 . ?
C72' H72F 0.9600 . ?
N11 O13' 1.269(6) . ?
N11 O13 1.275(7) . ?
N11 O12' 1.276(7) . ?
N11 O12 1.277(7) . ?
N11 O11 1.286(7) . ?
N11 O11' 1.289(6) . ?
O15 C78 1.417(17) . ?
C73 O7 1.392(17) . ?
O14 C77 1.318(18) . ?
O8 C74 1.293(15) . ?
C75 O9 1.318(15) . ?
O10 C76 1.338(15) . ?
