#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019964.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_7019964
loop_
_publ_author_name
'Zheng, Yong'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Stepwise assembly of homochiral coordination polymers based on the
 precursor of an enantiopure Yb(3)Mn(6) cluster.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10518
_journal_page_last               10520
_journal_paper_doi               10.1039/c2dt30667k
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_sum            'C180 H244 Mn12 N18 O98 Yb6'
_chemical_formula_weight         5925.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   28.2738(4)
_cell_length_b                   28.2738(4)
_cell_length_c                   79.4732(15)
_cell_measurement_reflns_used    23697
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      3.26
_cell_volume                     55019.9(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22934
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.4710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            greenblack
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             26586
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
SQUEEZE removed two disordered nitrate anions, three disordered methanol and six disordered water molecules
per formula unit. This values are calculated based upon elemental analysis data and charge balance consideration.
;
_refine_diff_density_max         1.501
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.039(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1260
_refine_ls_number_reflns         22934
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                17836
_reflns_number_total             22934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30667k.txt
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7019964
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
Yb1 Yb 1.229397(17) 0.3333 0.8333 0.03533(11) Uani 1 2 d S
Yb2 Yb 1.385288(15) 0.406702(15) 0.823584(5) 0.04315(10) Uani 1 1 d .
Yb3 Yb 0.774873(17) -0.3333 0.6667 0.04014(13) Uani 1 2 d S
Yb4 Yb 0.689168(16) -0.264817(17) 0.653754(5) 0.04673(11) Uani 1 1 d .
Mn1 Mn 1.16895(5) 0.33791(5) 0.798050(13) 0.0401(3) Uani 1 1 d .
Mn2 Mn 1.45293(5) 0.40052(6) 0.790719(18) 0.0560(4) Uani 1 1 d .
Mn3 Mn 1.24501(5) 0.13738(5) 0.825586(17) 0.0495(3) Uani 1 1 d .
Mn4 Mn 0.88513(5) -0.23824(5) 0.685775(15) 0.0484(3) Uani 1 1 d .
Mn5 Mn 0.66107(6) -0.18044(6) 0.674680(18) 0.0579(4) Uani 1 1 d .
Mn6 Mn 0.61675(6) -0.42378(6) 0.720796(16) 0.0535(3) Uani 1 1 d .
O1 O 1.1658(3) 0.3938(2) 0.78624(6) 0.0503(14) Uani 1 1 d .
O2 O 1.1734(2) 0.2850(2) 0.81186(6) 0.0389(12) Uani 1 1 d .
O3 O 1.2375(2) 0.2569(2) 0.82697(6) 0.0361(12) Uani 1 1 d .
O4 O 1.1936(2) 0.1710(2) 0.81657(7) 0.0481(14) Uani 1 1 d .
O5 O 1.5178(3) 0.3986(3) 0.78895(10) 0.077(2) Uani 1 1 d .
O6 O 1.3901(2) 0.4079(2) 0.79505(7) 0.0462(13) Uani 1 1 d .
O7 O 1.2980(2) 0.3671(2) 0.81123(6) 0.0420(13) Uani 1 1 d .
O8 O 1.2514(2) 0.3648(2) 0.78761(6) 0.0452(13) Uani 1 1 d .
O9 O 1.1831(2) 0.0710(2) 0.83185(7) 0.0533(15) Uani 1 1 d .
O10 O 1.3076(2) 0.2061(2) 0.82169(7) 0.0507(15) Uani 1 1 d .
O11 O 1.3582(2) 0.3109(2) 0.81906(7) 0.0464(14) Uani 1 1 d .
O12 O 1.4040(3) 0.3114(2) 0.79570(8) 0.0612(17) Uani 1 1 d .
O13 O 0.9454(3) -0.1738(3) 0.67729(8) 0.0660(18) Uani 1 1 d .
O14 O 0.8212(2) -0.3052(2) 0.69148(6) 0.0467(14) Uani 1 1 d .
O15 O 0.7145(2) -0.3588(2) 0.68986(6) 0.0421(13) Uani 1 1 d .
O16 O 0.7068(2) -0.3753(3) 0.71771(7) 0.0530(15) Uani 1 1 d .
O17 O 0.5948(3) -0.1780(3) 0.67673(9) 0.0724(19) Uani 1 1 d .
O18 O 0.7231(2) -0.1890(2) 0.67022(7) 0.0511(14) Uani 1 1 d .
O19 O 0.7615(2) -0.2553(2) 0.67078(6) 0.0418(14) Uani 1 1 d .
O20 O 0.8334(2) -0.1987(3) 0.68662(7) 0.0522(15) Uani 1 1 d .
O21 O 0.6233(3) -0.4746(3) 0.73383(7) 0.0589(16) Uani 1 1 d .
O22 O 0.6076(2) -0.3770(2) 0.70562(7) 0.0518(15) Uani 1 1 d .
O23 O 0.6467(3) -0.3076(3) 0.68062(7) 0.0527(15) Uani 1 1 d .
O24 O 0.6329(3) -0.2453(3) 0.69389(8) 0.0679(19) Uani 1 1 d .
O25 O 1.3679(5) 0.1144(4) 0.81351(15) 0.142(4) Uani 1 1 d .
O26 O 1.2988(3) 0.1027(3) 0.83126(8) 0.0598(16) Uani 1 1 d .
O27 O 0.7879(5) 0.0352(4) 0.61178(12) 0.116(4) Uani 1 1 d .
O28 O 0.7271(6) 0.0548(4) 0.62100(10) 0.132(5) Uani 1 1 d .
O29 O 1.2019(2) 0.3819(2) 0.81793(6) 0.0431(13) Uani 1 1 d .
O30 O 1.4638(2) 0.4165(3) 0.81388(8) 0.0600(16) Uani 1 1 d .
O31 O 1.4976(3) 0.4898(3) 0.78241(8) 0.075(2) Uani 1 1 d .
O32 O 1.2518(2) 0.1706(2) 0.84708(7) 0.0538(15) Uani 1 1 d .
O33 O 0.8613(2) -0.2643(2) 0.66326(6) 0.0485(14) Uani 1 1 d .
O34 O 0.9387(3) -0.2779(3) 0.68851(10) 0.081(2) Uani 1 1 d .
O35 O 0.6312(3) -0.2333(3) 0.65666(8) 0.0612(17) Uani 1 1 d .
O36 O 0.6118(2) -0.4618(2) 0.69980(7) 0.0524(15) Uani 1 1 d .
O37 O 0.5270(3) -0.4662(3) 0.72657(10) 0.086(2) Uani 1 1 d U
N1 N 1.1449(3) 0.2914(3) 0.77749(8) 0.0490(16) Uani 1 1 d .
N2 N 1.4343(3) 0.3781(3) 0.76647(10) 0.066(2) Uani 1 1 d .
N3 N 1.2381(3) 0.1123(3) 0.80099(10) 0.063(2) Uani 1 1 d .
N4 N 0.9057(3) -0.2135(3) 0.70971(9) 0.0558(19) Uani 1 1 d .
N5 N 0.6962(3) -0.1280(3) 0.69446(10) 0.062(2) Uani 1 1 d .
N6 N 0.6307(4) -0.3763(3) 0.74090(10) 0.064(2) Uani 1 1 d .
N8 N 0.6931(3) -0.1066(3) 0.65630(10) 0.059(2) Uani 1 1 d .
C1 C 1.1771(4) 0.4064(4) 0.77046(11) 0.057(2) Uani 1 1 d .
C2 C 1.1945(5) 0.4590(5) 0.76498(13) 0.075(3) Uani 1 1 d .
H2A H 1.1975 0.4857 0.7729 0.090 Uiso 1 1 calc R
C3 C 1.2077(5) 0.4739(5) 0.74816(12) 0.080(3) Uani 1 1 d .
H3A H 1.2188 0.5102 0.7448 0.096 Uiso 1 1 calc R
C4 C 1.2052(5) 0.4374(6) 0.73633(14) 0.087(4) Uani 1 1 d .
H4A H 1.2161 0.4484 0.7250 0.104 Uiso 1 1 calc R
C5 C 1.1861(4) 0.3841(5) 0.74137(11) 0.065(3) Uani 1 1 d .
H5A H 1.1817 0.3580 0.7331 0.077 Uiso 1 1 calc R
C6 C 1.1731(4) 0.3668(4) 0.75790(11) 0.059(2) Uani 1 1 d .
C7 C 1.1528(4) 0.3118(4) 0.76233(10) 0.053(2) Uani 1 1 d .
H7A H 1.1439 0.2868 0.7533 0.064 Uiso 1 1 calc R
C8 C 1.1254(4) 0.2328(4) 0.77940(11) 0.061(3) Uani 1 1 d .
H8A H 1.1199 0.2161 0.7681 0.074 Uiso 1 1 calc R
H8B H 1.0896 0.2153 0.7852 0.074 Uiso 1 1 calc R
C9 C 1.1644(4) 0.2213(3) 0.78928(9) 0.046(2) Uani 1 1 d .
H9A H 1.1547 0.1827 0.7876 0.055 Uiso 1 1 calc R
H9B H 1.2021 0.2448 0.7851 0.055 Uiso 1 1 calc R
C10 C 1.1619(3) 0.2319(3) 0.80770(9) 0.0399(18) Uani 1 1 d .
H10A H 1.1239 0.2060 0.8116 0.048 Uiso 1 1 calc R
C11 C 1.2015(3) 0.2183(3) 0.81762(10) 0.042(2) Uani 1 1 d .
C12 C 1.5363(5) 0.3809(4) 0.77711(17) 0.080(4) Uani 1 1 d .
C13 C 1.5830(5) 0.3774(5) 0.77966(19) 0.093(4) Uani 1 1 d .
H13A H 1.6007 0.3882 0.7903 0.111 Uiso 1 1 calc R
C14 C 1.6054(6) 0.3591(6) 0.7676(2) 0.104(5) Uani 1 1 d .
H14A H 1.6387 0.3596 0.7695 0.125 Uiso 1 1 calc R
C15 C 1.5771(8) 0.3400(7) 0.7526(2) 0.129(6) Uani 1 1 d U
H15A H 1.5908 0.3251 0.7445 0.155 Uiso 1 1 calc R
C16 C 1.5300(6) 0.3414(5) 0.74858(19) 0.098(4) Uani 1 1 d .
H16A H 1.5128 0.3295 0.7379 0.118 Uiso 1 1 calc R
C17 C 1.5092(5) 0.3608(4) 0.76082(17) 0.081(3) Uani 1 1 d .
C18 C 1.4599(4) 0.3622(4) 0.75643(14) 0.073(3) Uani 1 1 d .
H18A H 1.4454 0.3507 0.7454 0.087 Uiso 1 1 calc R
C19 C 1.3863(4) 0.3799(5) 0.75855(13) 0.071(3) Uani 1 1 d .
H19A H 1.3972 0.4182 0.7558 0.085 Uiso 1 1 calc R
H19B H 1.3758 0.3587 0.7479 0.085 Uiso 1 1 calc R
C20 C 1.3379(4) 0.3567(4) 0.77031(10) 0.052(2) Uani 1 1 d .
H20A H 1.3046 0.3486 0.7639 0.062 Uiso 1 1 calc R
H20B H 1.3323 0.3220 0.7751 0.062 Uiso 1 1 calc R
C21 C 1.3462(3) 0.3956(4) 0.78422(10) 0.049(2) Uani 1 1 d .
H21A H 1.3531 0.4307 0.7790 0.058 Uiso 1 1 calc R
C22 C 1.2927(4) 0.3733(3) 0.79510(11) 0.050(2) Uani 1 1 d .
C23 C 1.1427(4) 0.0366(4) 0.82272(13) 0.054(2) Uani 1 1 d .
C24 C 1.0942(4) -0.0030(4) 0.83059(15) 0.067(3) Uani 1 1 d .
H24A H 1.0920 -0.0024 0.8425 0.080 Uiso 1 1 calc R
C25 C 1.0510(4) -0.0416(4) 0.82206(18) 0.077(3) Uani 1 1 d .
H25A H 1.0201 -0.0688 0.8279 0.093 Uiso 1 1 calc R
C26 C 1.0520(4) -0.0414(4) 0.80486(19) 0.084(4) Uani 1 1 d .
H26A H 1.0205 -0.0678 0.7990 0.101 Uiso 1 1 calc R
C27 C 1.0974(4) -0.0039(4) 0.79562(15) 0.071(3) Uani 1 1 d .
H27A H 1.0979 -0.0045 0.7837 0.085 Uiso 1 1 calc R
C28 C 1.1443(4) 0.0364(4) 0.80534(13) 0.056(2) Uani 1 1 d .
C29 C 1.1906(4) 0.0714(4) 0.79559(13) 0.064(3) Uani 1 1 d .
H29A H 1.1875 0.0650 0.7838 0.077 Uiso 1 1 calc R
C30 C 1.2815(4) 0.1427(4) 0.78900(11) 0.067(3) Uani 1 1 d .
H30A H 1.2668 0.1319 0.7775 0.080 Uiso 1 1 calc R
H30B H 1.3104 0.1331 0.7905 0.080 Uiso 1 1 calc R
C31 C 1.3058(4) 0.2029(4) 0.79091(13) 0.074(3) Uani 1 1 d .
H31A H 1.2760 0.2117 0.7908 0.088 Uiso 1 1 calc R
H31B H 1.3297 0.2213 0.7811 0.088 Uiso 1 1 calc R
C32 C 1.3386(4) 0.2257(4) 0.80679(11) 0.051(2) Uani 1 1 d .
H32A H 1.3662 0.2135 0.8070 0.062 Uiso 1 1 calc R
C33 C 1.3702(4) 0.2879(4) 0.80725(11) 0.051(2) Uani 1 1 d .
C34 C 0.9827(4) -0.1279(4) 0.68521(15) 0.066(3) Uani 1 1 d .
C35 C 1.0188(4) -0.0845(5) 0.67574(16) 0.073(3) Uani 1 1 d .
H35A H 1.0173 -0.0873 0.6638 0.088 Uiso 1 1 calc R
C36 C 1.0569(5) -0.0375(4) 0.68314(18) 0.087(4) Uani 1 1 d .
H36A H 1.0803 -0.0074 0.6762 0.105 Uiso 1 1 calc R
C37 C 1.0626(7) -0.0322(7) 0.6999(2) 0.121(5) Uani 1 1 d U
H37A H 1.0905 0.0001 0.7051 0.145 Uiso 1 1 calc R
C38 C 1.0260(6) -0.0758(6) 0.70915(18) 0.097(4) Uani 1 1 d U
H38A H 1.0297 -0.0720 0.7210 0.116 Uiso 1 1 calc R
C39 C 0.9836(5) -0.1256(5) 0.70323(15) 0.075(3) Uani 1 1 d .
C40 C 0.9468(4) -0.1671(4) 0.71369(13) 0.063(3) Uani 1 1 d .
H40A H 0.9530 -0.1602 0.7254 0.076 Uiso 1 1 calc R
C41 C 0.8736(4) -0.2506(4) 0.72332(10) 0.064(3) Uani 1 1 d .
H41A H 0.8816 -0.2297 0.7339 0.076 Uiso 1 1 calc R
H41B H 0.8847 -0.2785 0.7248 0.076 Uiso 1 1 calc R
C42 C 0.8135(4) -0.2785(4) 0.71992(11) 0.058(2) Uani 1 1 d .
H42A H 0.8040 -0.2513 0.7157 0.069 Uiso 1 1 calc R
H42B H 0.7934 -0.2938 0.7306 0.069 Uiso 1 1 calc R
C43 C 0.7958(4) -0.3235(4) 0.70720(9) 0.049(2) Uani 1 1 d .
H43A H 0.8066 -0.3499 0.7116 0.058 Uiso 1 1 calc R
C44 C 0.7347(4) -0.3545(4) 0.70472(10) 0.047(2) Uani 1 1 d .
C45 C 0.5819(5) -0.1550(5) 0.69004(16) 0.078(4) Uani 1 1 d .
C46 C 0.5257(6) -0.1672(6) 0.68933(18) 0.104(5) Uani 1 1 d .
H46A H 0.5018 -0.1889 0.6806 0.124 Uiso 1 1 calc R
C47 C 0.5088(6) -0.1459(6) 0.70179(17) 0.090(4) Uani 1 1 d U
H47A H 0.4725 -0.1523 0.7012 0.108 Uiso 1 1 calc R
C48 C 0.5389(6) -0.1175(6) 0.71444(17) 0.090(4) Uani 1 1 d U
H48A H 0.5250 -0.1045 0.7230 0.108 Uiso 1 1 calc R
C49 C 0.5912(6) -0.1073(5) 0.71474(15) 0.090(4) Uani 1 1 d .
H49A H 0.6137 -0.0856 0.7237 0.108 Uiso 1 1 calc R
C50 C 0.6148(5) -0.1258(5) 0.70307(14) 0.073(3) Uani 1 1 d .
C51 C 0.6704(5) -0.1118(5) 0.70403(13) 0.069(3) Uani 1 1 d .
H51A H 0.6912 -0.0874 0.7128 0.083 Uiso 1 1 calc R
C52 C 0.7537(6) -0.1088(6) 0.69802(13) 0.084(4) Uani 1 1 d .
H52A H 0.7632 -0.0910 0.7092 0.101 Uiso 1 1 calc R
H52B H 0.7767 -0.0814 0.6895 0.101 Uiso 1 1 calc R
C53 C 0.7654(4) -0.1568(5) 0.69780(11) 0.068(3) Uani 1 1 d .
H53A H 0.7995 -0.1464 0.7041 0.082 Uiso 1 1 calc R
H53B H 0.7351 -0.1891 0.7033 0.082 Uiso 1 1 calc R
C54 C 0.7711(4) -0.1705(4) 0.67979(10) 0.050(2) Uani 1 1 d .
H54A H 0.7997 -0.1359 0.6744 0.060 Uiso 1 1 calc R
C55 C 0.7918(4) -0.2101(4) 0.67915(10) 0.049(2) Uani 1 1 d .
C56 C 0.6534(4) -0.4658(4) 0.74717(12) 0.063(3) Uani 1 1 d .
C57 C 0.6674(5) -0.5045(5) 0.75223(12) 0.071(3) Uani 1 1 d .
H57A H 0.6568 -0.5364 0.7457 0.086 Uiso 1 1 calc R
C58 C 0.6969(5) -0.4956(5) 0.76689(15) 0.086(4) Uani 1 1 d .
H58A H 0.7062 -0.5223 0.7701 0.103 Uiso 1 1 calc R
C59 C 0.7135(5) -0.4513(6) 0.77695(15) 0.089(4) Uani 1 1 d .
H59A H 0.7332 -0.4479 0.7870 0.107 Uiso 1 1 calc R
C60 C 0.7017(5) -0.4122(6) 0.77264(13) 0.082(3) Uani 1 1 d .
H60A H 0.7135 -0.3809 0.7796 0.099 Uiso 1 1 calc R
C61 C 0.6723(4) -0.4174(5) 0.75805(12) 0.068(3) Uani 1 1 d .
C62 C 0.6558(5) -0.3779(4) 0.75429(14) 0.070(3) Uani 1 1 d .
H62A H 0.6642 -0.3503 0.7625 0.084 Uiso 1 1 calc R
C63 C 0.6196(5) -0.3302(5) 0.73953(13) 0.080(3) Uani 1 1 d U
H63A H 0.5796 -0.3450 0.7397 0.096 Uiso 1 1 calc R
H63B H 0.6352 -0.3062 0.7495 0.096 Uiso 1 1 calc R
C64 C 0.6427(4) -0.2971(4) 0.72403(10) 0.064(3) Uani 1 1 d U
H64A H 0.6807 -0.2894 0.7225 0.077 Uiso 1 1 calc R
H64B H 0.6437 -0.2618 0.7253 0.077 Uiso 1 1 calc R
C65 C 0.6093(4) -0.3266(4) 0.70878(12) 0.061(3) Uani 1 1 d .
H65A H 0.5710 -0.3348 0.7108 0.073 Uiso 1 1 calc R
C66 C 0.6304(4) -0.2907(4) 0.69317(12) 0.057(2) Uani 1 1 d .
N7 N 1.2256(3) -0.0812(2) 0.80653(7) 0.0546(17) Uani 1 1 d GU
C67 C 1.2063(2) -0.0593(3) 0.81857(8) 0.084(3) Uani 1 1 d GU
H67A H 1.1707 -0.0810 0.8231 0.100 Uiso 1 1 calc R
C68 C 1.2392(3) -0.0057(3) 0.82393(9) 0.104(4) Uani 1 1 d GU
H68A H 1.2260 0.0092 0.8322 0.125 Uiso 1 1 calc R
C69 C 1.2912(3) 0.0259(2) 0.81726(10) 0.085(4) Uani 1 1 d G
C70 C 1.3105(2) 0.0040(3) 0.80522(10) 0.102(3) Uani 1 1 d GU
H70A H 1.3461 0.0257 0.8007 0.122 Uiso 1 1 calc R
C71 C 1.2776(3) -0.0495(3) 0.79986(8) 0.105(4) Uani 1 1 d GU
H71A H 1.2908 -0.0645 0.7916 0.126 Uiso 1 1 calc R
C72 C 1.3212(5) 0.0870(5) 0.82110(17) 0.086(3) Uani 1 1 d .
C73 C 0.6633(5) -0.0851(4) 0.65223(12) 0.068(3) Uani 1 1 d .
H73A H 0.6277 -0.1003 0.6568 0.081 Uiso 1 1 calc R
C74 C 0.6818(5) -0.0408(4) 0.64141(13) 0.073(3) Uani 1 1 d .
H74A H 0.6591 -0.0256 0.6391 0.088 Uiso 1 1 calc R
C75 C 0.7330(6) -0.0184(4) 0.63389(13) 0.081(4) Uani 1 1 d D
C76 C 0.7638(5) -0.0416(4) 0.63818(13) 0.076(3) Uani 1 1 d .
H76A H 0.7992 -0.0284 0.6335 0.091 Uiso 1 1 calc R
C77 C 0.7424(5) -0.0842(4) 0.64926(12) 0.070(3) Uani 1 1 d .
H77A H 0.7647 -0.0992 0.6522 0.084 Uiso 1 1 calc R
C78 C 0.7522(7) 0.0281(5) 0.62097(13) 0.094(5) Uani 1 1 d D
C79 C 1.2281(4) 0.4406(4) 0.81643(11) 0.059(2) Uani 1 1 d .
H79A H 1.2506 0.4525 0.8062 0.088 Uiso 1 1 calc R
H79B H 1.2512 0.4577 0.8263 0.088 Uiso 1 1 calc R
H79C H 1.2002 0.4514 0.8157 0.088 Uiso 1 1 calc R
C80 C 1.5112(8) 0.4257(8) 0.82267(18) 0.138(7) Uani 1 1 d .
H80A H 1.5382 0.4270 0.8146 0.207 Uiso 1 1 calc R
H80B H 1.5017 0.3960 0.8307 0.207 Uiso 1 1 calc R
H80C H 1.5267 0.4605 0.8287 0.207 Uiso 1 1 calc R
C81 C 1.5452(6) 0.5090(6) 0.77166(18) 0.119(5) Uani 1 1 d .
H81A H 1.5597 0.5477 0.7690 0.178 Uiso 1 1 calc R
H81B H 1.5349 0.4878 0.7612 0.178 Uiso 1 1 calc R
H81C H 1.5733 0.5044 0.7775 0.178 Uiso 1 1 calc R
C82 C 1.2127(4) 0.1504(4) 0.86060(13) 0.070(3) Uani 1 1 d .
H82A H 1.2266 0.1760 0.8701 0.105 Uiso 1 1 calc R
H82B H 1.2067 0.1147 0.8643 0.105 Uiso 1 1 calc R
H82C H 1.1781 0.1466 0.8567 0.105 Uiso 1 1 calc R
C83 C 0.8902(4) -0.2454(6) 0.64914(11) 0.102(5) Uani 1 1 d .
H83A H 0.9264 -0.2145 0.6518 0.153 Uiso 1 1 calc R
H83B H 0.8712 -0.2333 0.6414 0.153 Uiso 1 1 calc R
H83C H 0.8941 -0.2745 0.6438 0.153 Uiso 1 1 calc R
C84 C 0.9841(8) -0.2602(8) 0.6806(3) 0.182(11) Uani 1 1 d .
H84A H 1.0000 -0.2831 0.6834 0.273 Uiso 1 1 calc R
H84B H 1.0094 -0.2224 0.6840 0.273 Uiso 1 1 calc R
H84C H 0.9776 -0.2615 0.6685 0.273 Uiso 1 1 calc R
C85 C 0.5830(5) -0.2455(7) 0.64929(17) 0.106(5) Uani 1 1 d .
H85A H 0.5688 -0.2237 0.6545 0.158 Uiso 1 1 calc R
H85B H 0.5567 -0.2844 0.6508 0.158 Uiso 1 1 calc R
H85C H 0.5889 -0.2370 0.6372 0.158 Uiso 1 1 calc R
C86 C 0.6332(4) -0.4965(4) 0.69902(11) 0.065(3) Uani 1 1 d .
H86A H 0.6239 -0.5183 0.7094 0.098 Uiso 1 1 calc R
H86B H 0.6730 -0.4748 0.6979 0.098 Uiso 1 1 calc R
H86C H 0.6178 -0.5208 0.6893 0.098 Uiso 1 1 calc R
C87 C 0.4943(5) -0.5211(5) 0.72505(17) 0.105(3) Uani 1 1 d U
H87A H 0.4567 -0.5312 0.7279 0.157 Uiso 1 1 calc R
H87B H 0.5069 -0.5396 0.7327 0.157 Uiso 1 1 calc R
H87C H 0.4958 -0.5321 0.7135 0.157 Uiso 1 1 calc R
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'
Mn Mn 0.3368 0.7283 '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
O29 Yb1 O29 98.7(3) 17_556 .
O29 Yb1 O2 66.90(18) 17_556 17_556
O29 Yb1 O2 82.81(18) . 17_556
O29 Yb1 O2 82.81(18) 17_556 .
O29 Yb1 O2 66.89(19) . .
O2 Yb1 O2 133.2(3) 17_556 .
O29 Yb1 O3 132.09(17) 17_556 17_556
O29 Yb1 O3 93.39(19) . 17_556
O2 Yb1 O3 68.99(19) 17_556 17_556
O2 Yb1 O3 143.49(18) . 17_556
O29 Yb1 O3 93.39(19) 17_556 .
O29 Yb1 O3 132.08(17) . .
O2 Yb1 O3 143.49(17) 17_556 .
O2 Yb1 O3 68.98(18) . .
O3 Yb1 O3 111.9(3) 17_556 .
O29 Yb1 O7 79.52(19) 17_556 17_556
O29 Yb1 O7 164.81(18) . 17_556
O2 Yb1 O7 82.66(18) 17_556 17_556
O2 Yb1 O7 127.29(19) . 17_556
O3 Yb1 O7 77.26(18) 17_556 17_556
O3 Yb1 O7 63.06(17) . 17_556
O29 Yb1 O7 164.80(18) 17_556 .
O29 Yb1 O7 79.52(18) . .
O2 Yb1 O7 127.29(19) 17_556 .
O2 Yb1 O7 82.65(18) . .
O3 Yb1 O7 63.06(17) 17_556 .
O3 Yb1 O7 77.26(18) . .
O7 Yb1 O7 106.1(3) 17_556 .
O29 Yb1 C11 115.1(2) 17_556 17_556
O29 Yb1 C11 85.26(19) . 17_556
O2 Yb1 C11 49.3(2) 17_556 17_556
O2 Yb1 C11 149.39(19) . 17_556
O3 Yb1 C11 20.4(2) 17_556 17_556
O3 Yb1 C11 130.0(2) . 17_556
O7 Yb1 C11 81.94(19) 17_556 17_556
O7 Yb1 C11 79.9(2) . 17_556
O29 Yb1 C11 85.25(19) 17_556 .
O29 Yb1 C11 115.1(2) . .
O2 Yb1 C11 149.39(19) 17_556 .
O2 Yb1 C11 49.3(2) . .
O3 Yb1 C11 130.0(2) 17_556 .
O3 Yb1 C11 20.4(2) . .
O7 Yb1 C11 79.9(2) 17_556 .
O7 Yb1 C11 81.93(19) . .
C11 Yb1 C11 149.5(3) 17_556 .
O29 Yb1 Mn1 34.37(13) 17_556 17_556
O29 Yb1 Mn1 97.45(13) . 17_556
O2 Yb1 Mn1 33.74(14) 17_556 17_556
O2 Yb1 Mn1 114.01(13) . 17_556
O3 Yb1 Mn1 98.27(12) 17_556 17_556
O3 Yb1 Mn1 117.05(12) . 17_556
O7 Yb1 Mn1 72.51(13) 17_556 17_556
O7 Yb1 Mn1 160.61(13) . 17_556
C11 Yb1 Mn1 80.78(15) 17_556 17_556
C11 Yb1 Mn1 116.16(13) . 17_556
O29 Yb1 Mn1 97.45(13) 17_556 .
O29 Yb1 Mn1 34.37(13) . .
O2 Yb1 Mn1 114.01(13) 17_556 .
O2 Yb1 Mn1 33.74(13) . .
O3 Yb1 Mn1 117.04(12) 17_556 .
O3 Yb1 Mn1 98.26(12) . .
O7 Yb1 Mn1 160.61(13) 17_556 .
O7 Yb1 Mn1 72.50(13) . .
C11 Yb1 Mn1 116.16(13) 17_556 .
C11 Yb1 Mn1 80.77(15) . .
Mn1 Yb1 Mn1 115.41(4) 17_556 .
O30 Yb2 O10 86.1(2) . 17_556
O30 Yb2 O32 91.6(2) . 17_556
O10 Yb2 O32 65.9(2) 17_556 17_556
O30 Yb2 O6 66.7(2) . .
O10 Yb2 O6 137.2(2) 17_556 .
O32 Yb2 O6 81.8(2) 17_556 .
O30 Yb2 O11 96.0(2) . 17_556
O10 Yb2 O11 68.1(2) 17_556 17_556
O32 Yb2 O11 132.6(2) 17_556 17_556
O6 Yb2 O11 143.4(2) . 17_556
O30 Yb2 O7 131.0(2) . .
O10 Yb2 O7 142.0(2) 17_556 .
O32 Yb2 O7 100.6(2) 17_556 .
O6 Yb2 O7 68.39(18) . .
O11 Yb2 O7 108.81(19) 17_556 .
O30 Yb2 O3 166.0(2) . 17_556
O10 Yb2 O3 79.85(19) 17_556 17_556
O32 Yb2 O3 83.11(19) 17_556 17_556
O6 Yb2 O3 124.83(18) . 17_556
O11 Yb2 O3 78.50(18) 17_556 17_556
O7 Yb2 O3 62.93(17) . 17_556
O30 Yb2 O11 80.1(2) . .
O10 Yb2 O11 127.36(19) 17_556 .
O32 Yb2 O11 163.2(2) 17_556 .
O6 Yb2 O11 81.6(2) . .
O11 Yb2 O11 63.3(2) 17_556 .
O7 Yb2 O11 74.86(19) . .
O3 Yb2 O11 108.16(17) 17_556 .
O30 Yb2 C33 88.0(2) . 17_556
O10 Yb2 C33 48.5(2) 17_556 17_556
O32 Yb2 C33 114.2(2) 17_556 17_556
O6 Yb2 C33 151.0(2) . 17_556
O11 Yb2 C33 20.5(2) 17_556 17_556
O7 Yb2 C33 127.1(2) . 17_556
O3 Yb2 C33 82.5(2) 17_556 17_556
O11 Yb2 C33 80.3(2) . 17_556
O30 Yb2 Mn2 33.36(18) . .
O10 Yb2 Mn2 117.04(16) 17_556 .
O32 Yb2 Mn2 92.88(16) 17_556 .
O6 Yb2 Mn2 34.58(14) . .
O11 Yb2 Mn2 117.84(14) 17_556 .
O7 Yb2 Mn2 98.20(13) . .
O3 Yb2 Mn2 159.31(12) 17_556 .
O11 Yb2 Mn2 72.14(13) . .
C33 Yb2 Mn2 117.39(17) 17_556 .
O30 Yb2 Mn3 95.29(18) . 17_556
O10 Yb2 Mn3 33.17(14) 17_556 17_556
O32 Yb2 Mn3 33.89(15) 17_556 17_556
O6 Yb2 Mn3 114.20(15) . 17_556
O11 Yb2 Mn3 98.73(14) 17_556 17_556
O7 Yb2 Mn3 120.61(14) . 17_556
O3 Yb2 Mn3 73.11(12) 17_556 17_556
O11 Yb2 Mn3 160.53(14) . 17_556
C33 Yb2 Mn3 80.68(17) 17_556 17_556
Mn2 Yb2 Mn3 113.81(4) . 17_556
O30 Yb2 Yb1 157.59(17) . .
O10 Yb2 Yb1 111.52(16) 17_556 .
O32 Yb2 Yb1 107.97(16) 17_556 .
O6 Yb2 Yb1 104.48(13) . .
O11 Yb2 Yb1 79.08(14) 17_556 .
O7 Yb2 Yb1 36.12(12) . .
O3 Yb2 Yb1 34.45(12) 17_556 .
O11 Yb2 Yb1 78.16(13) . .
C33 Yb2 Yb1 93.65(18) 17_556 .
Mn2 Yb2 Yb1 131.43(3) . .
Mn3 Yb2 Yb1 107.03(3) 17_556 .
O33 Yb3 O33 98.7(3) 11_446 .
O33 Yb3 O14 67.46(19) 11_446 11_446
O33 Yb3 O14 82.1(2) . 11_446
O33 Yb3 O14 82.1(2) 11_446 .
O33 Yb3 O14 67.46(19) . .
O14 Yb3 O14 132.8(3) 11_446 .
O33 Yb3 O15 131.41(19) 11_446 11_446
O33 Yb3 O15 94.57(19) . 11_446
O14 Yb3 O15 68.50(18) 11_446 11_446
O14 Yb3 O15 145.3(2) . 11_446
O33 Yb3 O15 94.57(19) 11_446 .
O33 Yb3 O15 131.40(19) . .
O14 Yb3 O15 145.3(2) 11_446 .
O14 Yb3 O15 68.50(18) . .
O15 Yb3 O15 110.6(3) 11_446 .
O33 Yb3 O19 165.05(17) 11_446 .
O33 Yb3 O19 79.9(2) . .
O14 Yb3 O19 126.56(17) 11_446 .
O14 Yb3 O19 83.70(19) . .
O15 Yb3 O19 63.43(17) 11_446 .
O15 Yb3 O19 75.91(19) . .
O33 Yb3 O19 79.9(2) 11_446 11_446
O33 Yb3 O19 165.06(17) . 11_446
O14 Yb3 O19 83.71(19) 11_446 11_446
O14 Yb3 O19 126.56(17) . 11_446
O15 Yb3 O19 75.91(19) 11_446 11_446
O15 Yb3 O19 63.43(17) . 11_446
O19 Yb3 O19 105.3(3) . 11_446
O33 Yb3 C44 114.1(2) 11_446 11_446
O33 Yb3 C44 86.3(2) . 11_446
O14 Yb3 C44 48.1(2) 11_446 11_446
O14 Yb3 C44 151.5(2) . 11_446
O15 Yb3 C44 21.0(2) 11_446 11_446
O15 Yb3 C44 129.3(2) . 11_446
O19 Yb3 C44 80.8(2) . 11_446
O19 Yb3 C44 80.8(2) 11_446 11_446
O33 Yb3 C44 86.3(2) 11_446 .
O33 Yb3 C44 114.1(2) . .
O14 Yb3 C44 151.5(2) 11_446 .
O14 Yb3 C44 48.1(2) . .
O15 Yb3 C44 129.3(2) 11_446 .
O15 Yb3 C44 21.0(2) . .
O19 Yb3 C44 80.8(2) . .
O19 Yb3 C44 80.8(2) 11_446 .
C44 Yb3 C44 149.5(3) 11_446 .
O33 Yb3 Mn4 34.50(13) 11_446 11_446
O33 Yb3 Mn4 97.11(15) . 11_446
O14 Yb3 Mn4 34.20(14) 11_446 11_446
O14 Yb3 Mn4 113.36(15) . 11_446
O15 Yb3 Mn4 97.66(13) 11_446 11_446
O15 Yb3 Mn4 118.60(14) . 11_446
O19 Yb3 Mn4 160.28(11) . 11_446
O19 Yb3 Mn4 73.23(13) 11_446 11_446
C44 Yb3 Mn4 79.56(16) 11_446 11_446
C44 Yb3 Mn4 117.65(16) . 11_446
O33 Yb3 Mn4 97.11(15) 11_446 .
O33 Yb3 Mn4 34.50(13) . .
O14 Yb3 Mn4 113.36(15) 11_446 .
O14 Yb3 Mn4 34.20(14) . .
O15 Yb3 Mn4 118.60(14) 11_446 .
O15 Yb3 Mn4 97.66(13) . .
O19 Yb3 Mn4 73.22(13) . .
O19 Yb3 Mn4 160.27(11) 11_446 .
C44 Yb3 Mn4 117.65(16) 11_446 .
C44 Yb3 Mn4 79.56(17) . .
Mn4 Yb3 Mn4 114.94(5) 11_446 .
O35 Yb4 O36 95.5(2) . 11_446
O35 Yb4 O22 83.7(2) . 11_446
O36 Yb4 O22 67.1(2) 11_446 11_446
O35 Yb4 O18 67.2(2) . .
O36 Yb4 O18 83.8(2) 11_446 .
O22 Yb4 O18 136.6(2) 11_446 .
O35 Yb4 O19 131.6(2) . .
O36 Yb4 O19 97.5(2) 11_446 .
O22 Yb4 O19 143.8(2) 11_446 .
O18 Yb4 O19 68.19(19) . .
O35 Yb4 O23 96.0(2) . 11_446
O36 Yb4 O23 132.1(2) 11_446 11_446
O22 Yb4 O23 68.3(2) 11_446 11_446
O18 Yb4 O23 142.9(2) . 11_446
O19 Yb4 O23 108.6(2) . 11_446
O35 Yb4 O15 164.8(2) . 11_446
O36 Yb4 O15 79.70(19) 11_446 11_446
O22 Yb4 O15 81.10(19) 11_446 11_446
O18 Yb4 O15 125.9(2) . 11_446
O19 Yb4 O15 63.58(18) . 11_446
O23 Yb4 O15 77.3(2) 11_446 11_446
O35 Yb4 O23 80.3(2) . .
O36 Yb4 O23 164.2(2) 11_446 .
O22 Yb4 O23 127.0(2) 11_446 .
O18 Yb4 O23 80.6(2) . .
O19 Yb4 O23 74.84(19) . .
O23 Yb4 O23 63.6(2) 11_446 .
O15 Yb4 O23 108.05(19) 11_446 .
O35 Yb4 C66 87.1(2) . 11_446
O36 Yb4 C66 114.8(2) 11_446 11_446
O22 Yb4 C66 48.5(2) 11_446 11_446
O18 Yb4 C66 150.2(2) . 11_446
O19 Yb4 C66 127.4(2) . 11_446
O23 Yb4 C66 20.8(2) 11_446 11_446
O15 Yb4 C66 81.9(2) 11_446 11_446
O23 Yb4 C66 80.3(2) . 11_446
O35 Yb4 Mn5 34.27(17) . .
O36 Yb4 Mn5 96.33(15) 11_446 .
O22 Yb4 Mn5 115.69(15) 11_446 .
O18 Yb4 Mn5 34.16(15) . .
O19 Yb4 Mn5 97.84(14) . .
O23 Yb4 Mn5 118.11(14) 11_446 .
O15 Yb4 Mn5 159.94(13) 11_446 .
O23 Yb4 Mn5 71.59(15) . .
C66 Yb4 Mn5 117.14(17) 11_446 .
O35 Yb4 Mn6 95.87(17) . 11_446
O36 Yb4 Mn6 34.69(15) 11_446 11_446
O22 Yb4 Mn6 33.48(16) 11_446 11_446
O18 Yb4 Mn6 115.96(15) . 11_446
O19 Yb4 Mn6 120.11(13) . 11_446
O23 Yb4 Mn6 97.89(14) 11_446 11_446
O15 Yb4 Mn6 71.93(12) 11_446 11_446
O23 Yb4 Mn6 160.30(15) . 11_446
C66 Yb4 Mn6 80.18(17) 11_446 11_446
Mn5 Yb4 Mn6 115.44(4) . 11_446
O35 Yb4 Yb3 158.06(17) . .
O36 Yb4 Yb3 103.65(15) 11_446 .
O22 Yb4 Yb3 113.43(15) 11_446 .
O18 Yb4 Yb3 103.99(13) . .
O19 Yb4 Yb3 35.85(14) . .
O23 Yb4 Yb3 79.09(15) 11_446 .
O15 Yb4 Yb3 34.73(11) 11_446 .
O23 Yb4 Yb3 78.39(14) . .
C66 Yb4 Yb3 94.30(18) 11_446 .
Mn5 Yb4 Yb3 130.86(3) . .
Mn6 Yb4 Yb3 105.96(3) 11_446 .
O1 Mn1 O2 174.8(2) . .
O1 Mn1 O29 94.4(2) . .
O2 Mn1 O29 80.5(2) . .
O1 Mn1 N1 90.1(3) . .
O2 Mn1 N1 95.1(3) . .
O29 Mn1 N1 171.4(3) . .
O1 Mn1 O8 90.6(2) . .
O2 Mn1 O8 90.8(2) . .
O29 Mn1 O8 90.0(2) . .
N1 Mn1 O8 82.7(2) . .
O1 Mn1 N7 88.4(2) . 2_645
O2 Mn1 N7 90.8(2) . 2_645
O29 Mn1 N7 95.0(2) . 2_645
N1 Mn1 N7 92.4(3) . 2_645
O8 Mn1 N7 174.9(2) . 2_645
O1 Mn1 Yb1 134.20(19) . .
O2 Mn1 Yb1 41.17(15) . .
O29 Mn1 Yb1 40.93(16) . .
N1 Mn1 Yb1 132.8(2) . .
O8 Mn1 Yb1 81.71(14) . .
N7 Mn1 Yb1 102.55(15) 2_645 .
O5 Mn2 O30 92.1(3) . .
O5 Mn2 O6 172.8(3) . .
O30 Mn2 O6 81.2(2) . .
O5 Mn2 N2 91.4(3) . .
O30 Mn2 N2 174.8(3) . .
O6 Mn2 N2 95.5(3) . .
O5 Mn2 O12 92.5(3) . .
O30 Mn2 O12 91.8(3) . .
O6 Mn2 O12 90.4(2) . .
N2 Mn2 O12 84.1(3) . .
O5 Mn2 O31 90.1(3) . .
O30 Mn2 O31 94.8(3) . .
O6 Mn2 O31 87.8(3) . .
N2 Mn2 O31 89.1(3) . .
O12 Mn2 O31 172.8(3) . .
O5 Mn2 Yb2 131.8(2) . .
O30 Mn2 Yb2 40.66(17) . .
O6 Mn2 Yb2 42.16(16) . .
N2 Mn2 Yb2 135.1(2) . .
O12 Mn2 Yb2 82.54(16) . .
O31 Mn2 Yb2 100.70(18) . .
O9 Mn3 O10 174.0(3) . .
O9 Mn3 O32 93.9(3) . .
O10 Mn3 O32 80.1(3) . .
O9 Mn3 N3 91.6(3) . .
O10 Mn3 N3 94.4(3) . .
O32 Mn3 N3 171.2(3) . .
O9 Mn3 O4 91.8(2) . .
O10 Mn3 O4 89.1(2) . .
O32 Mn3 O4 90.2(2) . .
N3 Mn3 O4 82.6(3) . .
O9 Mn3 O26 90.4(3) . .
O10 Mn3 O26 89.5(3) . .
O32 Mn3 O26 96.4(2) . .
N3 Mn3 O26 90.5(3) . .
O4 Mn3 O26 172.8(2) . .
O9 Mn3 Yb2 133.76(18) . 17_556
O10 Mn3 Yb2 40.61(17) . 17_556
O32 Mn3 Yb2 41.08(18) . 17_556
N3 Mn3 Yb2 131.8(2) . 17_556
O4 Mn3 Yb2 80.82(15) . 17_556
O26 Mn3 Yb2 102.54(17) . 17_556
O13 Mn4 O14 172.8(3) . .
O13 Mn4 O33 90.7(3) . .
O14 Mn4 O33 82.2(2) . .
O13 Mn4 N4 92.2(3) . .
O14 Mn4 N4 94.9(3) . .
O33 Mn4 N4 176.8(3) . .
O13 Mn4 O20 91.6(3) . .
O14 Mn4 O20 87.5(2) . .
O33 Mn4 O20 91.6(2) . .
N4 Mn4 O20 86.9(3) . .
O13 Mn4 O34 90.5(3) . .
O14 Mn4 O34 91.2(3) . .
O33 Mn4 O34 95.2(3) . .
N4 Mn4 O34 86.2(3) . .
O20 Mn4 O34 172.8(2) . .
O13 Mn4 Yb3 130.6(2) . .
O14 Mn4 Yb3 42.22(16) . .
O33 Mn4 Yb3 41.61(16) . .
N4 Mn4 Yb3 135.3(2) . .
O20 Mn4 Yb3 80.42(16) . .
O34 Mn4 Yb3 103.3(2) . .
O17 Mn5 O18 172.7(3) . .
O17 Mn5 O35 92.0(3) . .
O18 Mn5 O35 80.7(3) . .
O17 Mn5 N5 92.2(3) . .
O18 Mn5 N5 95.2(3) . .
O35 Mn5 N5 174.9(3) . .
O17 Mn5 O24 91.0(3) . .
O18 Mn5 O24 89.8(2) . .
O35 Mn5 O24 91.9(3) . .
N5 Mn5 O24 85.0(3) . .
O17 Mn5 N8 88.2(3) . .
O18 Mn5 N8 91.6(3) . .
O35 Mn5 N8 93.0(3) . .
N5 Mn5 N8 90.1(3) . .
O24 Mn5 N8 175.0(3) . .
O17 Mn5 Yb4 131.2(2) . .
O18 Mn5 Yb4 41.73(18) . .
O35 Mn5 Yb4 40.59(18) . .
N5 Mn5 Yb4 134.7(2) . .
O24 Mn5 Yb4 82.30(17) . .
N8 Mn5 Yb4 101.86(19) . .
O21 Mn6 O22 174.2(3) . .
O21 Mn6 O36 93.4(3) . .
O22 Mn6 O36 81.0(2) . .
O21 Mn6 N6 90.6(3) . .
O22 Mn6 N6 95.1(3) . .
O36 Mn6 N6 172.2(3) . .
O21 Mn6 O16 90.7(3) . .
O22 Mn6 O16 90.8(2) . .
O36 Mn6 O16 89.4(2) . .
N6 Mn6 O16 83.8(3) . .
O21 Mn6 O37 89.7(3) . .
O22 Mn6 O37 89.5(3) . .
O36 Mn6 O37 97.4(3) . .
N6 Mn6 O37 89.2(3) . .
O16 Mn6 O37 173.1(3) . .
O21 Mn6 Yb4 133.49(19) . 11_446
O22 Mn6 Yb4 41.30(16) . 11_446
O36 Mn6 Yb4 41.16(18) . 11_446
N6 Mn6 Yb4 133.3(3) . 11_446
O16 Mn6 Yb4 81.68(15) . 11_446
O37 Mn6 Yb4 103.0(2) . 11_446
C1 O1 Mn1 127.2(6) . .
C10 O2 Mn1 129.0(4) . .
C10 O2 Yb1 122.8(4) . .
Mn1 O2 Yb1 105.1(2) . .
C11 O3 Yb1 120.3(5) . .
C11 O3 Yb2 129.6(5) . 17_556
Yb1 O3 Yb2 109.7(2) . 17_556
C11 O4 Mn3 129.4(6) . .
C12 O5 Mn2 131.3(8) . .
C21 O6 Mn2 128.0(5) . .
C21 O6 Yb2 124.7(4) . .
Mn2 O6 Yb2 103.3(2) . .
C22 O7 Yb2 120.4(5) . .
C22 O7 Yb1 129.6(5) . .
Yb2 O7 Yb1 109.0(2) . .
C22 O8 Mn1 128.4(5) . .
C23 O9 Mn3 129.3(6) . .
C32 O10 Mn3 128.4(5) . .
C32 O10 Yb2 123.7(5) . 17_556
Mn3 O10 Yb2 106.2(2) . 17_556
C33 O11 Yb2 119.4(5) . 17_556
C33 O11 Yb2 130.9(5) . .
Yb2 O11 Yb2 109.2(2) 17_556 .
C33 O12 Mn2 127.7(6) . .
C34 O13 Mn4 130.8(7) . .
C43 O14 Mn4 129.3(5) . .
C43 O14 Yb3 122.8(5) . .
Mn4 O14 Yb3 103.6(2) . .
C44 O15 Yb3 117.8(5) . .
C44 O15 Yb4 132.2(5) . 11_446
Yb3 O15 Yb4 109.25(19) . 11_446
C44 O16 Mn6 129.7(6) . .
C45 O17 Mn5 125.1(7) . .
C54 O18 Mn5 128.8(5) . .
C54 O18 Yb4 122.2(5) . .
Mn5 O18 Yb4 104.1(3) . .
C55 O19 Yb4 120.6(5) . .
C55 O19 Yb3 129.1(5) . .
Yb4 O19 Yb3 109.7(2) . .
C55 O20 Mn4 130.1(6) . .
C56 O21 Mn6 128.0(6) . .
C65 O22 Mn6 129.5(5) . .
C65 O22 Yb4 122.7(5) . 11_446
Mn6 O22 Yb4 105.2(3) . 11_446
C66 O23 Yb4 118.3(6) . 11_446
C66 O23 Yb4 132.0(6) . .
Yb4 O23 Yb4 108.9(2) 11_446 .
C66 O24 Mn5 129.3(6) . .
C72 O26 Mn3 127.6(8) . .
C79 O29 Mn1 118.4(5) . .
C79 O29 Yb1 127.7(5) . .
Mn1 O29 Yb1 104.7(2) . .
C80 O30 Mn2 123.5(7) . .
C80 O30 Yb2 130.1(8) . .
Mn2 O30 Yb2 106.0(3) . .
C81 O31 Mn2 118.7(8) . .
C82 O32 Mn3 127.1(6) . .
C82 O32 Yb2 123.3(5) . 17_556
Mn3 O32 Yb2 105.0(3) . 17_556
C83 O33 Mn4 127.1(6) . .
C83 O33 Yb3 129.0(6) . .
Mn4 O33 Yb3 103.9(2) . .
C84 O34 Mn4 122.5(9) . .
C85 O35 Mn5 120.6(7) . .
C85 O35 Yb4 134.2(7) . .
Mn5 O35 Yb4 105.1(3) . .
C86 O36 Mn6 119.4(5) . .
C86 O36 Yb4 125.1(5) . 11_446
Mn6 O36 Yb4 104.1(3) . 11_446
C87 O37 Mn6 122.4(8) . .
C7 N1 C8 118.6(7) . .
C7 N1 Mn1 122.6(6) . .
C8 N1 Mn1 118.1(5) . .
C18 N2 C19 114.8(9) . .
C18 N2 Mn2 126.4(8) . .
C19 N2 Mn2 118.8(6) . .
C29 N3 C30 119.4(8) . .
C29 N3 Mn3 119.1(7) . .
C30 N3 Mn3 121.0(6) . .
C40 N4 C41 118.1(8) . .
C40 N4 Mn4 123.0(7) . .
C41 N4 Mn4 118.9(6) . .
C51 N5 C52 118.4(9) . .
C51 N5 Mn5 123.8(8) . .
C52 N5 Mn5 117.7(6) . .
C62 N6 C63 116.8(9) . .
C62 N6 Mn6 124.2(8) . .
C63 N6 Mn6 118.2(7) . .
C73 N8 C77 116.2(10) . .
C73 N8 Mn5 121.5(8) . .
C77 N8 Mn5 122.3(6) . .
O1 C1 C2 120.4(9) . .
O1 C1 C6 122.2(9) . .
C2 C1 C6 117.3(9) . .
C1 C2 C3 121.5(11) . .
C4 C3 C2 121.7(11) . .
C3 C4 C5 117.8(10) . .
C4 C5 C6 123.4(10) . .
C5 C6 C7 121.3(10) . .
C5 C6 C1 118.0(10) . .
C7 C6 C1 120.6(8) . .
N1 C7 C6 127.2(9) . .
N1 C8 C9 113.1(8) . .
C10 C9 C8 110.3(7) . .
O2 C10 C9 115.8(7) . .
O2 C10 C11 109.3(6) . .
C9 C10 C11 109.1(7) . .
O4 C11 O3 126.1(8) . .
O4 C11 C10 117.6(8) . .
O3 C11 C10 116.2(7) . .
O4 C11 Yb1 160.4(6) . .
O3 C11 Yb1 39.3(3) . .
C10 C11 Yb1 77.8(4) . .
O5 C12 C13 120.4(13) . .
O5 C12 C17 123.9(11) . .
C13 C12 C17 115.7(11) . .
C14 C13 C12 123.7(14) . .
C13 C14 C15 117.3(14) . .
C14 C15 C16 124.2(14) . .
C17 C16 C15 116.9(15) . .
C16 C17 C18 116.4(13) . .
C16 C17 C12 122.0(12) . .
C18 C17 C12 121.6(10) . .
N2 C18 C17 124.6(11) . .
C20 C19 N2 111.1(8) . .
C21 C20 C19 111.3(8) . .
O6 C21 C20 115.4(7) . .
O6 C21 C22 108.4(7) . .
C20 C21 C22 110.2(7) . .
O8 C22 O7 127.6(8) . .
O8 C22 C21 116.3(8) . .
O7 C22 C21 116.1(8) . .
O9 C23 C28 123.1(9) . .
O9 C23 C24 119.5(9) . .
C28 C23 C24 117.4(9) . .
C25 C24 C23 123.3(11) . .
C24 C25 C26 119.5(11) . .
C25 C26 C27 122.5(11) . .
C26 C27 C28 116.4(10) . .
C23 C28 C29 124.4(9) . .
C23 C28 C27 120.9(10) . .
C29 C28 C27 114.6(9) . .
N3 C29 C28 127.7(9) . .
N3 C30 C31 112.4(8) . .
C30 C31 C32 114.0(9) . .
O10 C32 C31 114.0(8) . .
O10 C32 C33 109.0(7) . .
C31 C32 C33 113.2(8) . .
O12 C33 O11 126.4(9) . .
O12 C33 C32 116.7(8) . .
O11 C33 C32 116.9(7) . .
O12 C33 Yb2 162.1(7) . 17_556
O11 C33 Yb2 40.1(4) . 17_556
C32 C33 Yb2 78.6(5) . 17_556
O13 C34 C35 118.7(11) . .
O13 C34 C39 119.8(10) . .
C35 C34 C39 121.5(11) . .
C36 C35 C34 120.8(12) . .
C37 C36 C35 122.2(13) . .
C36 C37 C38 116.0(15) . .
C37 C38 C39 127.8(14) . .
C40 C39 C38 123.5(11) . .
C40 C39 C34 124.8(10) . .
C38 C39 C34 111.7(12) . .
N4 C40 C39 129.0(10) . .
N4 C41 C42 112.2(7) . .
C41 C42 C43 112.1(8) . .
O14 C43 C42 113.2(8) . .
O14 C43 C44 108.9(6) . .
C42 C43 C44 112.3(7) . .
O16 C44 O15 124.4(8) . .
O16 C44 C43 115.7(7) . .
O15 C44 C43 119.8(7) . .
O16 C44 Yb3 162.5(6) . .
O15 C44 Yb3 41.2(4) . .
C43 C44 Yb3 79.5(4) . .
C50 C45 O17 127.4(10) . .
C50 C45 C46 120.6(11) . .
O17 C45 C46 112.0(13) . .
C47 C46 C45 116.9(15) . .
C48 C47 C46 124.5(14) . .
C47 C48 C49 116.8(12) . .
C48 C49 C50 125.9(14) . .
C45 C50 C49 115.2(12) . .
C45 C50 C51 122.4(10) . .
C49 C50 C51 122.2(13) . .
N5 C51 C50 128.0(11) . .
N5 C52 C53 111.0(10) . .
C54 C53 C52 109.4(8) . .
O18 C54 C55 111.6(7) . .
O18 C54 C53 113.5(7) . .
C55 C54 C53 110.8(7) . .
O20 C55 O19 125.5(8) . .
O20 C55 C54 118.4(8) . .
O19 C55 C54 116.0(8) . .
O21 C56 C57 120.0(9) . .
O21 C56 C61 123.5(9) . .
C57 C56 C61 116.5(10) . .
C58 C57 C56 118.8(11) . .
C59 C58 C57 124.4(12) . .
C60 C59 C58 119.6(12) . .
C59 C60 C61 120.2(12) . .
C60 C61 C62 119.9(11) . .
C60 C61 C56 120.5(11) . .
C62 C61 C56 119.4(10) . .
N6 C62 C61 126.5(10) . .
C64 C63 N6 113.1(8) . .
C63 C64 C65 111.2(9) . .
O22 C65 C64 113.1(8) . .
O22 C65 C66 109.2(7) . .
C64 C65 C66 111.0(8) . .
O24 C66 O23 124.7(9) . .
O24 C66 C65 116.7(8) . .
O23 C66 C65 118.5(9) . .
O24 C66 Yb4 162.8(7) . 11_446
O23 C66 Yb4 41.0(5) . 11_446
C65 C66 Yb4 78.9(6) . 11_446
C67 N7 C71 120.0 . .
C67 N7 Mn1 118.0(3) . 3_765
C71 N7 Mn1 122.0(3) . 3_765
C68 C67 N7 120.0 . .
C69 C68 C67 120.0 . .
C68 C69 C70 120.0 . .
C68 C69 C72 117.5(7) . .
C70 C69 C72 121.5(7) . .
C71 C70 C69 120.0 . .
C70 C71 N7 120.0 . .
O26 C72 O25 129.8(12) . .
O26 C72 C69 116.3(10) . .
O25 C72 C69 113.9(11) . .
N8 C73 C74 122.5(11) . .
C73 C74 C75 120.8(10) . .
C76 C75 C74 116.1(11) . .
C76 C75 C78 122.6(14) . .
C74 C75 C78 121.2(12) . .
C77 C76 C75 118.4(13) . .
N8 C77 C76 126.0(11) . .
O27 C78 O28 125.7(12) . .
O27 C78 C75 117.9(15) . .
O28 C78 C75 116.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O29 2.248(5) 17_556
Yb1 O29 2.249(5) .
Yb1 O2 2.263(5) 17_556
Yb1 O2 2.264(5) .
Yb1 O3 2.341(5) 17_556
Yb1 O3 2.341(5) .
Yb1 O7 2.430(5) 17_556
Yb1 O7 2.430(5) .
Yb1 C11 3.192(9) 17_556
Yb1 C11 3.192(8) .
Yb1 Mn1 3.3197(11) 17_556
Yb1 Mn1 3.3199(11) .
Yb2 O30 2.232(6) .
Yb2 O10 2.245(6) 17_556
Yb2 O32 2.253(6) 17_556
Yb2 O6 2.271(5) .
Yb2 O11 2.355(5) 17_556
Yb2 O7 2.355(5) .
Yb2 O3 2.426(5) 17_556
Yb2 O11 2.445(6) .
Yb2 C33 3.185(9) 17_556
Yb2 Mn2 3.2931(14) .
Yb2 Mn3 3.3118(13) 17_556
Yb3 O33 2.256(5) 11_446
Yb3 O33 2.256(5) .
Yb3 O14 2.279(5) 11_446
Yb3 O14 2.279(5) .
Yb3 O15 2.366(5) 11_446
Yb3 O15 2.366(5) .
Yb3 O19 2.440(6) .
Yb3 O19 2.440(6) 11_446
Yb3 C44 3.180(8) 11_446
Yb3 C44 3.180(8) .
Yb3 Mn4 3.2970(14) 11_446
Yb3 Mn4 3.2972(14) .
Yb4 O35 2.234(6) .
Yb4 O36 2.257(6) 11_446
Yb4 O22 2.274(5) 11_446
Yb4 O18 2.275(6) .
Yb4 O19 2.353(5) .
Yb4 O23 2.384(7) 11_446
Yb4 O15 2.442(5) 11_446
Yb4 O23 2.452(6) .
Yb4 C66 3.203(10) 11_446
Yb4 Mn5 3.3142(14) .
Yb4 Mn6 3.3252(13) 11_446
Mn1 O1 1.878(6) .
Mn1 O2 1.910(5) .
Mn1 O29 1.938(5) .
Mn1 N1 1.991(7) .
Mn1 O8 2.221(6) .
Mn1 N7 2.280(5) 2_645
Mn2 O5 1.866(7) .
Mn2 O30 1.884(7) .
Mn2 O6 1.920(6) .
Mn2 N2 2.015(9) .
Mn2 O12 2.220(6) .
Mn2 O31 2.284(7) .
Mn3 O9 1.884(6) .
Mn3 O10 1.887(6) .
Mn3 O32 1.912(6) .
Mn3 N3 2.055(8) .
Mn3 O4 2.218(6) .
Mn3 O26 2.229(6) .
Mn3 Yb2 3.3118(13) 17_556
Mn4 O13 1.891(6) .
Mn4 O14 1.907(6) .
Mn4 O33 1.924(5) .
Mn4 N4 2.009(7) .
Mn4 O20 2.242(6) .
Mn4 O34 2.300(6) .
Mn5 O17 1.916(6) .
Mn5 O18 1.919(6) .
Mn5 O35 1.933(7) .
Mn5 N5 2.045(8) .
Mn5 O24 2.206(7) .
Mn5 N8 2.330(8) .
Mn6 O21 1.853(7) .
Mn6 O22 1.901(6) .
Mn6 O36 1.952(6) .
Mn6 N6 1.996(8) .
Mn6 O16 2.220(6) .
Mn6 O37 2.245(8) .
Mn6 Yb4 3.3252(13) 11_446
O1 C1 1.300(10) .
O2 C10 1.406(9) .
O3 C11 1.290(10) .
O3 Yb2 2.426(5) 17_556
O4 C11 1.242(9) .
O5 C12 1.293(13) .
O6 C21 1.405(10) .
O7 C22 1.312(10) .
O8 C22 1.222(11) .
O9 C23 1.291(11) .
O10 C32 1.411(10) .
O10 Yb2 2.245(6) 17_556
O11 C33 1.281(10) .
O11 Yb2 2.355(5) 17_556
O12 C33 1.251(10) .
O13 C34 1.349(12) .
O14 C43 1.404(9) .
O15 C44 1.291(10) .
O15 Yb4 2.442(5) 11_446
O16 C44 1.253(10) .
O17 C45 1.382(13) .
O18 C54 1.410(10) .
O19 C55 1.309(11) .
O20 C55 1.210(10) .
O21 C56 1.304(12) .
O22 C65 1.424(12) .
O22 Yb4 2.274(5) 11_446
O23 C66 1.289(10) .
O23 Yb4 2.384(6) 11_446
O24 C66 1.251(11) .
O25 C72 1.299(14) .
O26 C72 1.237(13) .
O27 C78 1.177(18) .
O28 C78 1.271(19) .
O29 C79 1.445(10) .
O30 C80 1.417(16) .
O31 C81 1.451(13) .
O32 C82 1.441(11) .
O32 Yb2 2.253(6) 17_556
O33 C83 1.332(10) .
O34 C84 1.285(15) .
O35 C85 1.359(12) .
O36 C86 1.387(12) .
O36 Yb4 2.257(6) 11_446
O37 C87 1.357(14) .
N1 C7 1.306(10) .
N1 C8 1.471(11) .
N2 C18 1.298(12) .
N2 C19 1.521(13) .
N3 C29 1.331(12) .
N3 C30 1.447(12) .
N4 C40 1.285(12) .
N4 C41 1.462(12) .
N5 C51 1.286(12) .
N5 C52 1.461(14) .
N6 C62 1.292(13) .
N6 C63 1.489(14) .
N8 C73 1.299(12) .
N8 C77 1.332(13) .
C1 C2 1.382(14) .
C1 C6 1.463(13) .
C2 C3 1.395(14) .
C3 C4 1.370(16) .
C4 C5 1.381(16) .
C5 C6 1.386(12) .
C6 C7 1.405(13) .
C8 C9 1.517(13) .
C9 C10 1.504(11) .
C10 C11 1.569(11) .
C12 C13 1.388(15) .
C12 C17 1.467(18) .
C13 C14 1.381(17) .
C14 C15 1.39(2) .
C15 C16 1.39(2) .
C16 C17 1.385(16) .
C17 C18 1.457(16) .
C19 C20 1.509(12) .
C20 C21 1.494(12) .
C21 C22 1.573(12) .
C23 C28 1.382(13) .
C23 C24 1.411(14) .
C24 C25 1.345(14) .
C25 C26 1.367(16) .
C26 C27 1.398(16) .
C27 C28 1.463(13) .
C28 C29 1.414(14) .
C30 C31 1.493(14) .
C31 C32 1.507(14) .
C32 C33 1.523(13) .
C33 Yb2 3.185(9) 17_556
C34 C35 1.364(14) .
C34 C39 1.433(16) .
C35 C36 1.356(16) .
C36 C37 1.344(18) .
C37 C38 1.36(2) .
C38 C39 1.397(16) .
C39 C40 1.388(15) .
C41 C42 1.499(13) .
C42 C43 1.502(12) .
C43 C44 1.510(12) .
C45 C50 1.361(17) .
C45 C46 1.449(16) .
C46 C47 1.363(17) .
C47 C48 1.304(18) .
C48 C49 1.358(18) .
C49 C50 1.388(14) .
C50 C51 1.418(16) .
C52 C53 1.550(15) .
C53 C54 1.513(12) .
C54 C55 1.497(12) .
C56 C57 1.395(14) .
C56 C61 1.474(14) .
C57 C58 1.380(15) .
C58 C59 1.356(17) .
C59 C60 1.351(17) .
C60 C61 1.391(15) .
C61 C62 1.440(16) .
C63 C64 1.486(13) .
C64 C65 1.507(13) .
C65 C66 1.523(13) .
C66 Yb4 3.203(10) 11_446
N7 C67 1.3900 .
N7 C71 1.3900 .
N7 Mn1 2.280(5) 3_765
C67 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C69 C72 1.526(13) .
C70 C71 1.3900 .
C73 C74 1.388(15) .
C74 C75 1.393(17) .
C75 C76 1.370(16) .
C75 C78 1.536(13) .
C76 C77 1.364(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 -0.042 -0.003 9046 1591 ' '
2 0.552 0.104 0.074 1216 238 ' '
3 0.001 -0.007 0.260 1220 239 ' '
4 -0.021 -0.023 0.407 1217 239 ' '
5 -0.006 -0.016 0.593 1217 239 ' '
6 0.917 0.078 0.740 1220 239 ' '
7 0.455 -0.090 0.926 1216 238 ' '
