#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219696.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_7219696
loop_
_publ_author_name
'Zhang, Lina'
'Zhang, Chao'
'Zhang, Bin'
'Du, Chenxia'
'Hou, Hongwei'
_publ_section_title
;
 Two series of pH-dependent lanthanide complexes showing solvent-induced
 single crystal to single crystal transformation, sorption and
 luminescence properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2837
_journal_paper_doi               10.1039/C5CE00263J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C72 H55 Er2 N O22, 2(C3 H7 N O), O'
_chemical_formula_sum            'C78 H71 Er2 N3 O25'
_chemical_formula_weight         1784.88
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2014-12-16
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.095(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0233(4)
_cell_length_b                   29.3110(8)
_cell_length_c                   18.4183(9)
_cell_measurement_reflns_used    11637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.3795
_cell_measurement_theta_min      2.9257
_cell_volume                     7236.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega -109.00  -36.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048 -178.0000 -150.0000 73

  2 omega   -7.00   31.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048   57.0000 -180.0000 38

  3 omega -104.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4048  -77.0000  150.0000 101

  4 omega  -48.00   30.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   30.0000  -60.0000 78

  5 omega   -7.00   19.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   45.0000    0.0000 26

  6 omega  118.00  171.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   30.0000  120.0000 53

  7 omega   69.00  139.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  178.0000   90.0000 70

  8 omega   30.00   64.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -30.0000    0.0000 34

  9 omega   39.00   99.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -94.0000  120.0000 60

 10 omega   80.00  168.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   61.0000 -120.0000 88

 11 omega   94.00  156.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609   45.0000   30.0000 62

 12 omega   40.00   86.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -30.0000  120.0000 46

 13 omega   54.00  102.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -94.0000   30.0000 48

 14 omega   47.00   95.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      102.1609  -77.0000 -180.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0000655000
_diffrn_orient_matrix_UB_12      0.0432365000
_diffrn_orient_matrix_UB_13      0.0475314000
_diffrn_orient_matrix_UB_21      0.1149635000
_diffrn_orient_matrix_UB_22      0.0005005000
_diffrn_orient_matrix_UB_23      0.0246328000
_diffrn_orient_matrix_UB_31      -0.0018623000
_diffrn_orient_matrix_UB_32      0.0299204000
_diffrn_orient_matrix_UB_33      -0.0691611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26228
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.896
_exptl_absorpt_correction_T_max  0.64800
_exptl_absorpt_correction_T_min  0.60244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         12649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+8.1283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                10754
_reflns_number_total             12649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Er-p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'NOREF' changed to 'noref'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 7219688--7219700.cif.
;
_cod_original_cell_volume        7236.1(4)
_cod_database_code               7219696
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C30H30O6N2Er2
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
Er1 Er 0.326798(14) 0.671500(7) 0.672233(12) 0.02249(7) Uani 1 1 d . . .
Er2 Er 0.186811(14) 0.744310(7) 0.820161(12) 0.02095(7) Uani 1 1 d . . .
O1 O 0.3363(2) 0.60200(9) 0.60851(17) 0.0368(7) Uani 1 1 d . . .
O2 O 0.4391(2) 0.60664(9) 0.72339(17) 0.0367(7) Uani 1 1 d . . .
O3 O 0.5498(2) 0.53959(9) 0.78423(17) 0.0383(7) Uani 1 1 d . . .
H3 H 0.5252 0.5652 0.7803 0.057 Uiso 1 1 calc R . .
O4 O 0.6752(2) 0.24889(9) 0.83708(17) 0.0354(6) Uani 1 1 d . . .
O5 O 0.7391(2) 0.28563(9) 0.75643(16) 0.0338(6) Uani 1 1 d . . .
O6 O 0.7477(2) 0.37457(9) 0.7742(2) 0.0433(8) Uani 1 1 d . . .
H6 H 0.7654 0.3496 0.7629 0.065 Uiso 1 1 calc R . .
O7 O 0.15677(19) 0.68291(11) 0.62296(18) 0.0405(7) Uani 1 1 d . . .
O8 O 0.09400(19) 0.72400(10) 0.69943(16) 0.0361(7) Uani 1 1 d . . .
O9 O -0.0913(2) 0.74202(13) 0.66462(18) 0.0494(9) Uani 1 1 d . . .
H9 H -0.0332 0.7404 0.6915 0.074 Uiso 1 1 calc R . .
O10 O 0.3877(2) 0.69586(10) 0.79298(17) 0.0413(7) Uani 1 1 d . . .
O11 O 0.35712(19) 0.73989(10) 0.88118(18) 0.0383(7) Uani 1 1 d . . .
O12 O 0.51046(19) 0.77093(10) 0.98784(18) 0.0368(7) Uani 1 1 d . . .
H12 H 0.4531 0.7705 0.9596 0.055 Uiso 1 1 calc R . .
O13 O 0.1924(2) 0.66612(9) 0.82076(17) 0.0368(7) Uani 1 1 d . . .
O14 O 0.2494(2) 0.62565(9) 0.74089(18) 0.0371(7) Uani 1 1 d . . .
O15 O 0.2279(3) 0.53909(11) 0.7331(3) 0.0569(10) Uani 1 1 d . . .
H15 H 0.2540 0.5637 0.7296 0.085 Uiso 1 1 calc R . .
O16 O 0.2019(2) 0.81569(9) 0.88716(16) 0.0358(6) Uani 1 1 d . . .
O17 O 0.0878(2) 0.81349(9) 0.77711(16) 0.0331(6) Uani 1 1 d . . .
O18 O -0.0429(2) 0.87654(9) 0.73571(17) 0.0390(7) Uani 1 1 d . . .
H18 H -0.0115 0.8536 0.7317 0.058 Uiso 1 1 calc R . .
O19 O 0.4863(2) 0.68816(11) 0.6559(2) 0.0467(8) Uani 1 1 d . . .
H19A H 0.5268 0.6662 0.6737 0.070 Uiso 1 1 d R . .
H19B H 0.4806 0.6915 0.6085 0.070 Uiso 1 1 d R . .
O20 O 0.3044(2) 0.69363(10) 0.54133(16) 0.0370(6) Uani 1 1 d . . .
H20A H 0.2633 0.6754 0.5112 0.055 Uiso 1 1 d R . .
H20B H 0.2811 0.7209 0.5340 0.055 Uiso 1 1 d R . .
O21 O 0.2130(2) 0.72454(10) 0.95397(17) 0.0412(7) Uani 1 1 d . . .
H21A H 0.1557 0.7283 0.9706 0.062 Uiso 1 1 d R . .
H21B H 0.2323 0.6938 0.9652 0.062 Uiso 1 1 d R . .
O22 O 0.0325(2) 0.73281(12) 0.8399(2) 0.0464(8) Uani 1 1 d . . .
O23 O 0.6671(3) 0.64783(17) 0.6946(3) 0.0789(13) Uani 1 1 d . . .
O24 O 0.2863(6) 0.6395(3) 1.0032(5) 0.149(3) Uiso 1 1 d . . .
O25 O 0.0775(11) 0.7061(5) 1.0310(9) 0.153(4) Uiso 0.566(9) 1 d P A 1
O25A O 0.1190(14) 0.6423(7) 1.0549(11) 0.153(4) Uiso 0.434(9) 1 d P A 2
N1 N -0.1301(3) 0.72824(15) 0.8343(2) 0.0474(10) Uani 1 1 d . . .
N2 N 0.7693(3) 0.58861(17) 0.6926(3) 0.0638(13) Uani 1 1 d . . .
N3 N 0.3573(5) 0.5762(2) 0.9763(4) 0.0843(17) Uiso 1 1 d . . .
C1 C 0.4052(3) 0.58479(13) 0.6616(2) 0.0298(8) Uani 1 1 d . . .
C2 C 0.4477(3) 0.53898(13) 0.6531(2) 0.0309(8) Uani 1 1 d . . .
C3 C 0.4169(3) 0.51638(14) 0.5859(3) 0.0358(9) Uani 1 1 d . . .
H3A H 0.3688 0.5298 0.5457 0.043 Uiso 1 1 calc R . .
C4 C 0.4550(3) 0.47336(14) 0.5747(3) 0.0363(9) Uani 1 1 d . . .
C5 C 0.4210(4) 0.44978(17) 0.5050(3) 0.0497(12) Uani 1 1 d . . .
H5 H 0.3692 0.4619 0.4660 0.060 Uiso 1 1 calc R . .
C6 C 0.4632(4) 0.40938(18) 0.4943(3) 0.0544(13) Uani 1 1 d . . .
H6A H 0.4390 0.3937 0.4487 0.065 Uiso 1 1 calc R . .
C7 C 0.5433(4) 0.39161(15) 0.5522(3) 0.0510(12) Uani 1 1 d . . .
H7 H 0.5733 0.3646 0.5440 0.061 Uiso 1 1 calc R . .
C8 C 0.5778(4) 0.41323(14) 0.6202(3) 0.0409(10) Uani 1 1 d . . .
H8 H 0.6319 0.4011 0.6574 0.049 Uiso 1 1 calc R . .
C9 C 0.5324(3) 0.45415(13) 0.6355(3) 0.0321(9) Uani 1 1 d . . .
C10 C 0.5623(3) 0.47650(12) 0.7073(2) 0.0307(8) Uani 1 1 d . . .
C11 C 0.5208(3) 0.51825(12) 0.7149(2) 0.0289(8) Uani 1 1 d . . .
C12 C 0.6386(3) 0.45458(13) 0.7751(3) 0.0332(9) Uani 1 1 d . . .
H12A H 0.7010 0.4509 0.7631 0.040 Uiso 1 1 calc R . .
H12B H 0.6508 0.4750 0.8183 0.040 Uiso 1 1 calc R . .
C13 C 0.6064(3) 0.40847(13) 0.7976(2) 0.0303(8) Uani 1 1 d . . .
C14 C 0.5191(3) 0.40381(14) 0.8212(2) 0.0324(8) Uani 1 1 d . . .
C15 C 0.4595(3) 0.44156(15) 0.8291(3) 0.0388(10) Uani 1 1 d . . .
H15A H 0.4785 0.4708 0.8196 0.047 Uiso 1 1 calc R . .
C16 C 0.3754(4) 0.43573(17) 0.8503(3) 0.0507(12) Uani 1 1 d . . .
H16 H 0.3377 0.4611 0.8548 0.061 Uiso 1 1 calc R . .
C17 C 0.3439(4) 0.39235(19) 0.8654(3) 0.0573(14) Uani 1 1 d . . .
H17 H 0.2857 0.3889 0.8793 0.069 Uiso 1 1 calc R . .
C18 C 0.3998(4) 0.35537(18) 0.8596(3) 0.0531(13) Uani 1 1 d . . .
H18A H 0.3795 0.3265 0.8700 0.064 Uiso 1 1 calc R . .
C19 C 0.4881(3) 0.35988(15) 0.8381(3) 0.0361(9) Uani 1 1 d . . .
C20 C 0.5463(3) 0.32168(14) 0.8321(2) 0.0351(9) Uani 1 1 d . . .
H20 H 0.5263 0.2929 0.8430 0.042 Uiso 1 1 calc R . .
C21 C 0.6312(3) 0.32578(13) 0.8107(2) 0.0289(8) Uani 1 1 d . . .
C22 C 0.6615(3) 0.36989(13) 0.7938(2) 0.0301(8) Uani 1 1 d . . .
C23 C 0.6861(3) 0.28386(12) 0.8012(2) 0.0279(8) Uani 1 1 d . . .
C24 C 0.0852(3) 0.70128(13) 0.6394(2) 0.0303(8) Uani 1 1 d . . .
C25 C -0.0183(3) 0.69594(13) 0.5855(2) 0.0285(8) Uani 1 1 d . . .
C26 C -0.0324(3) 0.67022(13) 0.5215(2) 0.0308(8) Uani 1 1 d . . .
H26 H 0.0226 0.6575 0.5107 0.037 Uiso 1 1 calc R . .
C27 C -0.1288(3) 0.66243(14) 0.4711(2) 0.0298(8) Uani 1 1 d . . .
C28 C -0.1438(3) 0.63385(16) 0.4075(2) 0.0390(10) Uani 1 1 d . . .
H28 H -0.0888 0.6211 0.3966 0.047 Uiso 1 1 calc R . .
C29 C -0.2376(4) 0.62430(17) 0.3613(3) 0.0468(11) Uani 1 1 d . . .
H29 H -0.2463 0.6056 0.3190 0.056 Uiso 1 1 calc R . .
C30 C -0.3203(3) 0.64303(16) 0.3785(3) 0.0429(11) Uani 1 1 d . . .
H30 H -0.3842 0.6362 0.3477 0.051 Uiso 1 1 calc R . .
C31 C -0.3092(3) 0.67099(14) 0.4393(2) 0.0336(9) Uani 1 1 d . . .
H31 H -0.3655 0.6828 0.4494 0.040 Uiso 1 1 calc R . .
C32 C -0.2130(3) 0.68248(13) 0.4875(2) 0.0279(8) Uani 1 1 d . . .
C33 C -0.1986(3) 0.71156(13) 0.5518(2) 0.0274(8) Uani 1 1 d . . .
C34 C -0.1025(3) 0.71693(14) 0.6008(2) 0.0315(8) Uani 1 1 d . . .
C35 C -0.2865(3) 0.73460(15) 0.5701(2) 0.0305(8) Uani 1 1 d . . .
H35A H -0.3344 0.7114 0.5734 0.037 Uiso 1 1 calc R . .
H35B H -0.2626 0.7492 0.6194 0.037 Uiso 1 1 calc R . .
C36 C 0.6611(3) 0.72988(13) 1.0116(2) 0.0266(8) Uani 1 1 d . . .
C37 C 0.7104(3) 0.68893(14) 1.0013(2) 0.0299(8) Uani 1 1 d . . .
C38 C 0.8061(3) 0.67671(17) 1.0501(3) 0.0421(11) Uani 1 1 d . . .
H38 H 0.8409 0.6972 1.0869 0.051 Uiso 1 1 calc R . .
C39 C 0.8470(4) 0.63569(19) 1.0436(3) 0.0557(14) Uani 1 1 d . . .
H39 H 0.9090 0.6283 1.0770 0.067 Uiso 1 1 calc R . .
C40 C 0.7991(4) 0.60449(19) 0.9887(4) 0.0633(16) Uani 1 1 d . . .
H40 H 0.8280 0.5762 0.9863 0.076 Uiso 1 1 calc R . .
C41 C 0.7079(4) 0.61525(18) 0.9371(3) 0.0524(12) Uani 1 1 d . . .
H41 H 0.6769 0.5948 0.8989 0.063 Uiso 1 1 calc R . .
C42 C 0.6624(3) 0.65776(14) 0.9433(3) 0.0348(9) Uani 1 1 d . . .
C43 C 0.5684(3) 0.66895(14) 0.8946(2) 0.0344(9) Uani 1 1 d . . .
H43 H 0.5401 0.6506 0.8526 0.041 Uiso 1 1 calc R . .
C44 C 0.5171(3) 0.70619(13) 0.9073(2) 0.0281(8) Uani 1 1 d . . .
C45 C 0.5629(3) 0.73585(13) 0.9698(2) 0.0263(8) Uani 1 1 d . . .
C46 C 0.4144(3) 0.71449(13) 0.8563(2) 0.0299(8) Uani 1 1 d . . .
C47 C 0.2010(3) 0.62960(12) 0.7886(2) 0.0288(8) Uani 1 1 d . B .
C48 C 0.1521(3) 0.58737(13) 0.8067(2) 0.0283(8) Uani 1 1 d . . .
C49 C 0.102(2) 0.5916(19) 0.855(3) 0.036(5) Uani 0.501(5) 1 d P B 1
H49 H 0.0968 0.6198 0.8763 0.044 Uiso 0.501(5) 1 calc PR B 1
C49A C 0.075(2) 0.590(2) 0.845(3) 0.036(5) Uani 0.499(5) 1 d P B 2
H49A H 0.0642 0.6176 0.8650 0.044 Uiso 0.499(5) 1 calc PR B 2
C50 C 0.0531(9) 0.5519(6) 0.8745(9) 0.031(2) Uani 0.501(5) 1 d P B 1
C50A C 0.0181(9) 0.5533(6) 0.8527(9) 0.031(2) Uani 0.499(5) 1 d P B 2
C51 C -0.0007(9) 0.5528(4) 0.9299(7) 0.053(2) Uani 0.501(5) 1 d P B 1
H51 H -0.0034 0.5799 0.9557 0.063 Uiso 0.501(5) 1 calc PR B 1
C51A C -0.0603(9) 0.5577(4) 0.8865(7) 0.053(2) Uani 0.499(5) 1 d P B 2
H51A H -0.0735 0.5861 0.9040 0.063 Uiso 0.499(5) 1 calc PR B 2
C52 C -0.0481(9) 0.5151(4) 0.9455(7) 0.059(2) Uani 0.501(5) 1 d P B 1
H52 H -0.0832 0.5165 0.9811 0.071 Uiso 0.501(5) 1 calc PR B 1
C52A C -0.1159(9) 0.5216(4) 0.8935(7) 0.059(2) Uani 0.499(5) 1 d P B 2
H52A H -0.1691 0.5256 0.9133 0.071 Uiso 0.499(5) 1 calc PR B 2
C53 C -0.0434(9) 0.4740(4) 0.9074(7) 0.049(2) Uani 0.501(5) 1 d P B 1
H53 H -0.0755 0.4481 0.9178 0.059 Uiso 0.501(5) 1 calc PR B 1
C53A C -0.0944(9) 0.4777(4) 0.8710(7) 0.049(2) Uani 0.499(5) 1 d P B 2
H53A H -0.1320 0.4529 0.8784 0.059 Uiso 0.499(5) 1 calc PR B 2
C54 C 0.0081(18) 0.4721(14) 0.8552(19) 0.035(4) Uani 0.501(5) 1 d P B 1
H54 H 0.0159 0.4439 0.8344 0.042 Uiso 0.501(5) 1 calc PR B 1
C54A C -0.0202(17) 0.4707(14) 0.8389(19) 0.035(4) Uani 0.499(5) 1 d P B 2
H54A H -0.0114 0.4420 0.8206 0.042 Uiso 0.499(5) 1 calc PR B 2
C55 C 0.0484(3) 0.50938(14) 0.8326(3) 0.0377(9) Uani 1 1 d . . .
C56 C 0.1118(3) 0.50614(13) 0.7860(2) 0.0299(8) Uani 1 1 d . B .
C57 C 0.1656(3) 0.54409(13) 0.7755(2) 0.0311(8) Uani 1 1 d . B .
C58 C 0.1207(3) 0.46169(13) 0.7459(3) 0.0337(9) Uani 1 1 d . . .
H58A H 0.1468 0.4385 0.7842 0.040 Uiso 1 1 calc R B .
H58B H 0.1692 0.4660 0.7183 0.040 Uiso 1 1 calc R . .
C59 C -0.0247(3) 0.94366(12) 0.8093(2) 0.0291(8) Uani 1 1 d . . .
C60 C 0.0290(3) 0.96908(13) 0.8745(2) 0.0329(9) Uani 1 1 d . . .
C61 C 0.0022(4) 1.01379(14) 0.8907(3) 0.0395(10) Uani 1 1 d . . .
H61 H -0.0542 1.0274 0.8580 0.047 Uiso 1 1 calc R . .
C62 C 0.0571(4) 1.03738(15) 0.9531(3) 0.0504(12) Uani 1 1 d . . .
H62 H 0.0391 1.0671 0.9610 0.060 Uiso 1 1 calc R . .
C63 C 0.1402(4) 1.01735(17) 1.0054(3) 0.0512(12) Uani 1 1 d . . .
H63 H 0.1778 1.0337 1.0474 0.061 Uiso 1 1 calc R . .
C64 C 0.1647(3) 0.97371(16) 0.9937(3) 0.0455(11) Uani 1 1 d . . .
H64 H 0.2170 0.9596 1.0299 0.055 Uiso 1 1 calc R . .
C65 C 0.1131(3) 0.94916(14) 0.9282(3) 0.0352(9) Uani 1 1 d . . .
C66 C 0.1439(3) 0.90527(13) 0.9143(2) 0.0327(8) Uani 1 1 d . . .
H66 H 0.1992 0.8924 0.9492 0.039 Uiso 1 1 calc R . .
C67 C 0.0950(3) 0.88101(12) 0.8511(2) 0.0274(8) Uani 1 1 d . . .
C68 C 0.0087(3) 0.90052(13) 0.7979(2) 0.0283(8) Uani 1 1 d . . .
C69 C 0.1303(3) 0.83491(13) 0.8384(2) 0.0282(8) Uani 1 1 d . . .
C70 C -0.0521(3) 0.74952(17) 0.8283(3) 0.0447(11) Uani 1 1 d . . .
H70 H -0.0599 0.7801 0.8140 0.054 Uiso 1 1 calc R . .
C71 C -0.2278(4) 0.7490(2) 0.8156(4) 0.0762(19) Uani 1 1 d . . .
H71A H -0.2498 0.7503 0.8602 0.114 Uiso 1 1 calc R . .
H71B H -0.2740 0.7312 0.7773 0.114 Uiso 1 1 calc R . .
H71C H -0.2245 0.7794 0.7968 0.114 Uiso 1 1 calc R . .
C72 C -0.1242(5) 0.6809(3) 0.8557(6) 0.102(3) Uani 1 1 d . . .
H72A H -0.0715 0.6664 0.8408 0.153 Uiso 1 1 calc R . .
H72B H -0.1864 0.6661 0.8310 0.153 Uiso 1 1 calc R . .
H72C H -0.1108 0.6785 0.9098 0.153 Uiso 1 1 calc R . .
C73 C 0.6921(4) 0.6080(2) 0.7058(4) 0.0648(16) Uani 1 1 d . . .
H73 H 0.6521 0.5895 0.7257 0.078 Uiso 1 1 calc R . .
C74 C 0.8373(8) 0.6145(3) 0.6637(7) 0.145(5) Uani 1 1 d . . .
H74A H 0.8192 0.6113 0.6094 0.218 Uiso 1 1 calc R . .
H74B H 0.9039 0.6033 0.6857 0.218 Uiso 1 1 calc R . .
H74C H 0.8341 0.6461 0.6766 0.218 Uiso 1 1 calc R . .
C75 C 0.7908(6) 0.5405(3) 0.7032(7) 0.119(4) Uani 1 1 d . . .
H75A H 0.7605 0.5285 0.7396 0.178 Uiso 1 1 calc R . .
H75B H 0.8617 0.5360 0.7213 0.178 Uiso 1 1 calc R . .
H75C H 0.7646 0.5249 0.6556 0.178 Uiso 1 1 calc R . .
C76 C 0.3502(9) 0.6253(4) 0.9809(6) 0.127(3) Uiso 1 1 d . . .
H76 H 0.3944 0.6446 0.9668 0.152 Uiso 1 1 calc R . .
C77 C 0.3040(7) 0.5411(3) 0.9986(5) 0.106(3) Uiso 1 1 d . . .
H77A H 0.2591 0.5540 1.0236 0.159 Uiso 1 1 calc R . .
H77B H 0.3498 0.5210 1.0328 0.159 Uiso 1 1 calc R . .
H77C H 0.2667 0.5244 0.9546 0.159 Uiso 1 1 calc R . .
C78 C 0.4320(9) 0.5642(4) 0.9423(7) 0.142(4) Uiso 1 1 d . . .
H78A H 0.4024 0.5603 0.8887 0.213 Uiso 1 1 calc R . .
H78B H 0.4629 0.5361 0.9641 0.213 Uiso 1 1 calc R . .
H78C H 0.4814 0.5878 0.9513 0.213 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 0.0181 0.0091 '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'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Er1 O2 53.59(9) . .
O1 Er1 O19 85.57(11) . .
O1 Er1 O20 75.39(10) . .
O1 Er1 C1 26.62(11) . .
O2 Er1 C1 26.99(10) . .
O4 Er1 O1 145.05(11) 2_656 .
O4 Er1 O2 142.03(10) 2_656 .
O4 Er1 O7 80.66(11) 2_656 .
O4 Er1 O14 128.39(11) 2_656 .
O4 Er1 O19 77.19(11) 2_656 .
O4 Er1 O20 70.32(10) 2_656 .
O4 Er1 C1 153.75(11) 2_656 .
O7 Er1 O1 97.54(10) . .
O7 Er1 O2 136.76(11) . .
O7 Er1 O14 72.80(11) . .
O7 Er1 O19 144.59(12) . .
O7 Er1 O20 75.78(11) . .
O7 Er1 C1 118.99(11) . .
O10 Er1 O1 134.45(10) . .
O10 Er1 O2 81.56(10) . .
O10 Er1 O4 75.58(11) . 2_656
O10 Er1 O7 112.94(12) . .
O10 Er1 O14 75.40(11) . .
O10 Er1 O19 87.84(12) . .
O10 Er1 O20 142.89(11) . .
O10 Er1 C1 108.33(11) . .
O14 Er1 O1 82.86(11) . .
O14 Er1 O2 72.21(11) . .
O14 Er1 O19 142.22(11) . .
O14 Er1 O20 138.72(10) . .
O14 Er1 C1 76.62(11) . .
O19 Er1 O2 71.99(11) . .
O19 Er1 O20 70.92(11) . .
O19 Er1 C1 77.04(11) . .
O20 Er1 O2 117.79(10) . .
O20 Er1 C1 96.42(11) . .
O5 Er2 O11 75.13(11) 2_656 .
O5 Er2 O16 82.56(10) 2_656 .
O5 Er2 O17 71.62(10) 2_656 .
O5 Er2 O21 140.51(10) 2_656 .
O5 Er2 C69 76.87(10) 2_656 .
O8 Er2 O5 76.99(11) . 2_656
O8 Er2 O11 131.43(11) . .
O8 Er2 O16 131.31(10) . .
O8 Er2 O17 78.22(10) . .
O8 Er2 O21 141.77(11) . .
O8 Er2 O22 79.92(12) . .
O8 Er2 C69 105.05(11) . .
O11 Er2 O16 82.97(10) . .
O11 Er2 O17 127.27(10) . .
O11 Er2 O21 70.84(11) . .
O11 Er2 C69 106.25(11) . .
O13 Er2 O5 120.21(11) . 2_656
O13 Er2 O8 75.81(11) . .
O13 Er2 O11 85.02(10) . .
O13 Er2 O16 150.31(10) . .
O13 Er2 O17 147.43(10) . .
O13 Er2 O21 76.36(10) . .
O13 Er2 O22 83.47(12) . .
O13 Er2 C69 162.02(11) . .
O16 Er2 O17 53.37(9) . .
O16 Er2 O21 74.06(10) . .
O16 Er2 C69 26.57(10) . .
O17 Er2 C69 26.86(10) . .
O21 Er2 O17 115.05(10) . .
O21 Er2 C69 93.87(11) . .
O22 Er2 O5 140.75(11) . 2_656
O22 Er2 O11 142.05(12) . .
O22 Er2 O16 89.51(12) . .
O22 Er2 O17 72.87(11) . .
O22 Er2 O21 71.33(11) . .
O22 Er2 C69 79.08(12) . .
C1 O1 Er1 95.8(2) . .
C1 O2 Er1 91.0(2) . .
C23 O4 Er1 141.0(3) . 2_646
C23 O5 Er2 146.0(2) . 2_646
C24 O7 Er1 140.8(3) . .
C24 O8 Er2 149.7(2) . .
C46 O10 Er1 171.7(3) . .
C46 O11 Er2 121.7(2) . .
C47 O13 Er2 149.8(3) . .
C47 O14 Er1 139.3(2) . .
C69 O16 Er2 95.2(2) . .
C69 O17 Er2 92.8(2) . .
C70 O22 Er2 143.4(3) . .
C70 N1 C71 122.9(5) . .
C70 N1 C72 120.5(5) . .
C72 N1 C71 116.5(5) . .
C73 N2 C74 121.0(6) . .
C73 N2 C75 123.5(6) . .
C74 N2 C75 115.5(6) . .
C77 N3 C76 131.4(9) . .
C77 N3 C78 118.2(8) . .
C78 N3 C76 110.4(9) . .
O1 C1 Er1 57.56(19) . .
O1 C1 O2 119.5(3) . .
O1 C1 C2 121.1(4) . .
O2 C1 Er1 62.00(18) . .
O2 C1 C2 119.4(3) . .
C2 C1 Er1 177.8(3) . .
C3 C2 C1 120.2(4) . .
C3 C2 C11 118.8(3) . .
C11 C2 C1 121.0(4) . .
C2 C3 C4 122.5(4) . .
C3 C4 C5 122.0(4) . .
C3 C4 C9 118.2(4) . .
C5 C4 C9 119.7(4) . .
C6 C5 C4 120.8(5) . .
C5 C6 C7 119.8(5) . .
C8 C7 C6 121.1(4) . .
C7 C8 C9 121.0(4) . .
C8 C9 C4 117.4(4) . .
C8 C9 C10 122.9(4) . .
C10 C9 C4 119.7(3) . .
C9 C10 C12 120.7(3) . .
C11 C10 C9 118.9(4) . .
C11 C10 C12 120.4(4) . .
O3 C11 C2 119.7(3) . .
O3 C11 C10 118.7(4) . .
C10 C11 C2 121.6(4) . .
C13 C12 C10 113.8(3) . .
C14 C13 C12 121.3(3) . .
C22 C13 C12 119.9(4) . .
C22 C13 C14 118.8(4) . .
C13 C14 C19 120.0(4) . .
C15 C14 C13 122.9(4) . .
C15 C14 C19 117.1(4) . .
C16 C15 C14 121.3(4) . .
C15 C16 C17 121.5(4) . .
C18 C17 C16 119.0(4) . .
C17 C18 C19 121.4(5) . .
C18 C19 C14 119.7(4) . .
C20 C19 C14 118.7(4) . .
C20 C19 C18 121.6(4) . .
C21 C20 C19 121.8(4) . .
C20 C21 C22 119.1(4) . .
C20 C21 C23 119.1(3) . .
C22 C21 C23 121.7(3) . .
O6 C22 C13 118.8(3) . .
O6 C22 C21 119.6(3) . .
C13 C22 C21 121.6(4) . .
O4 C23 O5 124.3(4) . .
O4 C23 C21 117.8(4) . .
O5 C23 C21 117.8(3) . .
O7 C24 O8 124.0(3) . .
O7 C24 C25 118.8(4) . .
O8 C24 C25 117.3(3) . .
C26 C25 C24 119.6(4) . .
C26 C25 C34 119.3(3) . .
C34 C25 C24 121.1(4) . .
C25 C26 C27 121.6(4) . .
C26 C27 C32 119.0(4) . .
C28 C27 C26 121.6(4) . .
C28 C27 C32 119.4(3) . .
C29 C28 C27 121.4(4) . .
C28 C29 C30 119.2(4) . .
C31 C30 C29 121.3(4) . .
C30 C31 C32 121.1(4) . .
C31 C32 C27 117.6(4) . .
C31 C32 C33 122.6(4) . .
C33 C32 C27 119.8(3) . .
C32 C33 C35 121.5(3) . .
C34 C33 C32 118.7(4) . .
C34 C33 C35 119.7(3) . .
O9 C34 C25 120.7(3) . .
O9 C34 C33 117.8(4) . .
C33 C34 C25 121.4(4) . .
C36 C35 C33 113.5(3) 4_475 .
C37 C36 C35 121.1(3) . 4_676
C45 C36 C35 120.3(3) . 4_676
C45 C36 C37 118.5(4) . .
C38 C37 C36 122.1(4) . .
C42 C37 C36 120.1(3) . .
C42 C37 C38 117.7(4) . .
C39 C38 C37 120.9(5) . .
C38 C39 C40 121.6(5) . .
C39 C40 C41 120.2(5) . .
C40 C41 C42 119.4(5) . .
C37 C42 C41 120.0(4) . .
C43 C42 C37 118.8(4) . .
C43 C42 C41 121.1(4) . .
C44 C43 C42 121.5(4) . .
C43 C44 C45 119.2(3) . .
C43 C44 C46 118.9(4) . .
C45 C44 C46 121.9(3) . .
O12 C45 C36 118.9(3) . .
O12 C45 C44 120.4(3) . .
C36 C45 C44 120.6(4) . .
O10 C46 O11 123.1(3) . .
O10 C46 C44 119.3(4) . .
O11 C46 C44 117.6(4) . .
O13 C47 O14 123.8(4) . .
O13 C47 C48 119.3(4) . .
O14 C47 C48 116.9(3) . .
C49 C48 C47 117(2) . .
C49 C48 C57 122(2) . .
C49A C48 C47 121(2) . .
C57 C48 C47 121.4(4) . .
C57 C48 C49A 116(2) . .
C48 C49 C50 119(4) . .
C50A C49A C48 124(4) . .
C49 C50 C55 120(3) . .
C51 C50 C49 123(3) . .
C51 C50 C55 116.2(13) . .
C49A C50A C51A 122(3) . .
C49A C50A C55 116(3) . .
C51A C50A C55 121.4(13) . .
C52 C51 C50 121.6(11) . .
C52A C51A C50A 121.0(11) . .
C51 C52 C53 119.5(10) . .
C51A C52A C53A 120.8(10) . .
C54 C53 C52 120.0(18) . .
C54A C53A C52A 121.5(18) . .
C55 C54 C53 123(3) . .
C53A C54A C55 121(3) . .
C50 C55 C54A 122.0(17) . .
C50A C55 C54A 114.0(17) . .
C54 C55 C50 119.0(19) . .
C54 C55 C50A 117.5(19) . .
C54 C55 C56 122.0(18) . .
C56 C55 C50 116.2(8) . .
C56 C55 C50A 120.4(8) . .
C56 C55 C54A 121.7(16) . .
C55 C56 C58 120.7(4) . .
C57 C56 C55 119.8(4) . .
C57 C56 C58 119.5(4) . .
O15 C57 C48 121.2(4) . .
O15 C57 C56 117.9(4) . .
C56 C57 C48 120.9(4) . .
C56 C58 C59 116.0(3) . 2_546
C60 C59 C58 121.7(3) . 2_556
C68 C59 C58 119.1(4) . 2_556
C68 C59 C60 119.1(4) . .
C61 C60 C59 123.6(4) . .
C61 C60 C65 116.7(4) . .
C65 C60 C59 119.7(3) . .
C62 C61 C60 121.7(4) . .
C61 C62 C63 120.9(4) . .
C64 C63 C62 118.8(5) . .
C63 C64 C65 121.8(5) . .
C64 C65 C60 119.9(4) . .
C66 C65 C60 119.1(4) . .
C66 C65 C64 121.0(4) . .
C67 C66 C65 121.9(4) . .
C66 C67 C68 119.1(3) . .
C66 C67 C69 120.3(3) . .
C68 C67 C69 120.6(3) . .
O18 C68 C59 118.7(3) . .
O18 C68 C67 120.2(3) . .
C59 C68 C67 121.0(4) . .
O16 C69 Er2 58.21(19) . .
O16 C69 O17 118.4(3) . .
O16 C69 C67 121.7(4) . .
O17 C69 Er2 60.39(18) . .
O17 C69 C67 119.9(3) . .
C67 C69 Er2 175.4(3) . .
O22 C70 N1 125.8(5) . .
O23 C73 N2 126.7(6) . .
O24 C76 N3 116.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.374(3) .
Er1 O2 2.471(3) .
Er1 O4 2.274(3) 2_656
Er1 O7 2.313(3) .
Er1 O10 2.251(3) .
Er1 O14 2.322(3) .
Er1 O19 2.393(3) .
Er1 O20 2.427(3) .
Er1 C1 2.799(4) .
Er2 O5 2.324(3) 2_656
Er2 O8 2.300(3) .
Er2 O11 2.325(3) .
Er2 O13 2.293(3) .
Er2 O16 2.407(3) .
Er2 O17 2.454(3) .
Er2 O21 2.452(3) .
Er2 O22 2.321(3) .
Er2 C69 2.820(4) .
O1 C1 1.260(5) .
O2 C1 1.270(5) .
O3 C11 1.372(5) .
O4 Er1 2.274(3) 2_646
O4 C23 1.253(5) .
O5 Er2 2.324(3) 2_646
O5 C23 1.264(5) .
O6 C22 1.366(5) .
O7 C24 1.252(5) .
O8 C24 1.265(5) .
O9 C34 1.356(5) .
O10 C46 1.242(5) .
O11 C46 1.275(5) .
O12 C45 1.361(5) .
O13 C47 1.246(5) .
O14 C47 1.263(5) .
O15 C57 1.340(5) .
O16 C69 1.266(5) .
O17 C69 1.275(5) .
O18 C68 1.358(5) .
O22 C70 1.242(6) .
O23 C73 1.218(8) .
O24 C76 1.167(13) .
N1 C70 1.293(6) .
N1 C71 1.445(7) .
N1 C72 1.439(8) .
N2 C73 1.308(8) .
N2 C74 1.437(9) .
N2 C75 1.445(9) .
N3 C76 1.446(12) .
N3 C77 1.402(11) .
N3 C78 1.414(13) .
C1 C2 1.495(5) .
C2 C3 1.358(6) .
C2 C11 1.424(6) .
C3 C4 1.408(6) .
C4 C5 1.412(7) .
C4 C9 1.425(6) .
C5 C6 1.364(7) .
C6 C7 1.403(8) .
C7 C8 1.360(7) .
C8 C9 1.424(5) .
C9 C10 1.425(6) .
C10 C11 1.380(5) .
C10 C12 1.527(6) .
C12 C13 1.520(5) .
C13 C14 1.422(6) .
C13 C22 1.383(5) .
C14 C15 1.420(6) .
C14 C19 1.423(6) .
C15 C16 1.358(7) .
C16 C17 1.401(7) .
C17 C18 1.360(7) .
C18 C19 1.413(6) .
C19 C20 1.409(6) .
C20 C21 1.364(6) .
C21 C22 1.424(5) .
C21 C23 1.487(5) .
C24 C25 1.506(5) .
C25 C26 1.364(6) .
C25 C34 1.431(6) .
C26 C27 1.415(5) .
C27 C28 1.405(6) .
C27 C32 1.429(5) .
C28 C29 1.369(6) .
C29 C30 1.402(7) .
C30 C31 1.358(6) .
C31 C32 1.420(5) .
C32 C33 1.424(6) .
C33 C34 1.393(5) .
C33 C35 1.527(5) .
C35 C36 1.524(5) 4_475
C36 C35 1.524(5) 4_676
C36 C37 1.425(6) .
C36 C45 1.376(5) .
C37 C38 1.424(5) .
C37 C42 1.417(6) .
C38 C39 1.352(7) .
C39 C40 1.383(8) .
C40 C41 1.386(8) .
C41 C42 1.420(6) .
C42 C43 1.398(6) .
C43 C44 1.365(6) .
C44 C45 1.435(5) .
C44 C46 1.489(5) .
C47 C48 1.499(5) .
C48 C49 1.29(6) .
C48 C49A 1.45(5) .
C48 C57 1.428(5) .
C49 C50 1.45(6) .
C49A C50A 1.37(5) .
C50 C51 1.44(2) .
C50 C55 1.457(18) .
C50A C51A 1.42(2) .
C50A C55 1.439(18) .
C51 C52 1.364(15) .
C51A C52A 1.343(15) .
C52 C53 1.406(16) .
C52A C53A 1.413(16) .
C53 C54 1.36(4) .
C53A C54A 1.35(4) .
C54 C55 1.35(4) .
C54A C55 1.51(3) .
C55 C56 1.408(6) .
C56 C57 1.389(6) .
C56 C58 1.521(5) .
C58 C59 1.524(5) 2_546
C59 C58 1.524(5) 2_556
C59 C60 1.425(6) .
C59 C68 1.385(5) .
C60 C61 1.419(6) .
C60 C65 1.423(6) .
C61 C62 1.368(7) .
C62 C63 1.405(7) .
C63 C64 1.358(7) .
C64 C65 1.409(6) .
C65 C66 1.404(6) .
C66 C67 1.364(6) .
C67 C68 1.434(5) .
C67 C69 1.481(5) .
