#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019998.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_7019998
loop_
_publ_author_name
'Tan, Bin'
'Xie, Zai-Lai'
'Feng, Mei-Ling'
'Hu, Bing'
'Wu, Zhao-Feng'
'Huang, Xiao-Ying'
_publ_section_title
;
 Ionothermal syntheses, crystal structures and properties of
 three-dimensional rare earth metal-organic frameworks with
 1,4-naphthalenedicarboxylic acid.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10576
_journal_page_last               10584
_journal_paper_doi               10.1039/c2dt30944k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H18 Cl O12 Er2, C10 H19 N2'
_chemical_formula_sum            'C46 H37 Cl Er2 N2 O12'
_chemical_formula_weight         1179.75
_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                 94.131(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6322(6)
_cell_length_b                   14.7719(4)
_cell_length_c                   15.7947(4)
_cell_measurement_reflns_used    11909
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7847
_cell_measurement_theta_min      2.5651
_cell_volume                     4103.2(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18406
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8485
_refine_ls_number_restraints     951
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6653
_reflns_number_total             8485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30944k.txt
_cod_data_source_block           compound-11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7019998
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
Er1 Er 0.378632(9) 0.024556(11) -0.003879(9) 0.01206(6) Uani 1 1 d . . .
Er2 Er 0.118025(9) 0.011599(11) -0.001425(9) 0.01248(6) Uani 1 1 d . . .
Cl1 Cl 0.25229(6) -0.08079(7) 0.02652(7) 0.0274(2) Uani 1 1 d . . .
O1 O 0.45074(17) 0.1194(2) -0.0770(2) 0.0347(8) Uani 1 1 d . . .
O2 O 0.57653(17) 0.1029(2) -0.06734(19) 0.0349(8) Uani 1 1 d . . .
O3 O 0.31528(17) 0.1271(2) 0.07309(19) 0.0365(8) Uani 1 1 d . . .
O5 O 0.46857(18) 0.4276(2) -0.40309(19) 0.0400(9) Uani 1 1 d . . .
O4 O 0.19216(16) 0.13220(19) 0.03231(18) 0.0278(7) Uani 1 1 d . . .
O6 O 0.59420(18) 0.4302(2) -0.38807(18) 0.0356(8) Uani 1 1 d . . .
O7 O 0.29287(16) 0.4295(2) 0.39110(17) 0.0277(7) Uani 1 1 d . . .
O8 O 0.16894(15) 0.45797(19) 0.37083(15) 0.0227(6) Uani 1 1 d . . .
O9 O 0.06152(17) 0.08290(19) 0.11017(17) 0.0279(7) Uani 1 1 d . . .
O10 O -0.06427(16) 0.09812(19) 0.08619(17) 0.0266(7) Uani 1 1 d . . .
O11 O 0.02362(16) 0.4073(2) 0.43571(17) 0.0281(7) Uani 1 1 d . . .
O12 O -0.09886(17) 0.4017(2) 0.39822(18) 0.0294(7) Uani 1 1 d . . .
C1 C 0.5168(2) 0.1395(3) -0.0958(3) 0.0228(9) Uani 1 1 d . . .
C2 C 0.5231(2) 0.2136(3) -0.1605(2) 0.0207(9) Uani 1 1 d . . .
C3 C 0.4721(2) 0.2115(3) -0.2310(3) 0.0281(10) Uani 1 1 d . . .
H3A H 0.4355 0.1662 -0.2359 0.034 Uiso 1 1 calc R . .
C4 C 0.4747(2) 0.2764(3) -0.2952(3) 0.0295(11) Uani 1 1 d . . .
H4A H 0.4394 0.2737 -0.3419 0.035 Uiso 1 1 calc R . .
C5 C 0.5282(2) 0.3440(3) -0.2907(2) 0.0214(9) Uani 1 1 d . . .
C6 C 0.5801(2) 0.3524(3) -0.2169(2) 0.0199(9) Uani 1 1 d . . .
C7 C 0.5777(2) 0.2853(3) -0.1517(2) 0.0213(9) Uani 1 1 d . . .
C8 C 0.6288(2) 0.2928(3) -0.0788(2) 0.0292(10) Uani 1 1 d . . .
H8A H 0.6295 0.2485 -0.0369 0.035 Uiso 1 1 calc R . .
C9 C 0.6772(3) 0.3652(3) -0.0698(3) 0.0397(12) Uani 1 1 d . . .
H9A H 0.7102 0.3697 -0.0213 0.048 Uiso 1 1 calc R . .
C10 C 0.6779(3) 0.4327(3) -0.1325(3) 0.0353(12) Uani 1 1 d . . .
H10A H 0.7102 0.4822 -0.1248 0.042 Uiso 1 1 calc R . .
C11 C 0.6309(2) 0.4254(3) -0.2049(3) 0.0274(10) Uani 1 1 d . . .
H11A H 0.6326 0.4694 -0.2469 0.033 Uiso 1 1 calc R . .
C12 C 0.5306(2) 0.4059(3) -0.3656(3) 0.0243(9) Uani 1 1 d . . .
C13 C 0.2490(2) 0.1595(3) 0.0773(3) 0.0238(9) Uani 1 1 d . . .
C14 C 0.2396(2) 0.2312(3) 0.1423(3) 0.0225(9) Uani 1 1 d . . .
C15 C 0.2831(3) 0.2230(3) 0.2176(3) 0.0336(11) Uani 1 1 d . . .
H15A H 0.3168 0.1747 0.2251 0.040 Uiso 1 1 calc R . .
C16 C 0.2778(3) 0.2854(3) 0.2829(3) 0.0326(11) Uani 1 1 d . . .
H16A H 0.3089 0.2785 0.3326 0.039 Uiso 1 1 calc R . .
C17 C 0.2278(2) 0.3573(3) 0.2759(2) 0.0192(9) Uani 1 1 d . . .
C18 C 0.1806(2) 0.3677(3) 0.1989(2) 0.0166(8) Uani 1 1 d . . .
C19 C 0.1877(2) 0.3057(3) 0.1312(2) 0.0197(9) Uani 1 1 d . . .
C20 C 0.1444(3) 0.3213(3) 0.0530(3) 0.0303(11) Uani 1 1 d . . .
H20A H 0.1494 0.2822 0.0076 0.036 Uiso 1 1 calc R . .
C21 C 0.0956(3) 0.3932(3) 0.0440(3) 0.0352(12) Uani 1 1 d . . .
H21A H 0.0673 0.4023 -0.0073 0.042 Uiso 1 1 calc R . .
C22 C 0.0878(3) 0.4527(3) 0.1112(3) 0.0301(10) Uani 1 1 d . . .
H22A H 0.0544 0.5014 0.1044 0.036 Uiso 1 1 calc R . .
C23 C 0.1285(2) 0.4405(3) 0.1866(3) 0.0242(9) Uani 1 1 d . . .
H23A H 0.1222 0.4806 0.2309 0.029 Uiso 1 1 calc R . .
C24 C 0.2293(2) 0.4205(3) 0.3517(2) 0.0194(9) Uani 1 1 d . . .
C25 C -0.0006(2) 0.1215(3) 0.1200(2) 0.0201(9) Uani 1 1 d . . .
C26 C -0.0010(2) 0.1995(3) 0.1811(2) 0.0211(9) Uani 1 1 d . . .
C27 C 0.0407(2) 0.1906(3) 0.2580(3) 0.0280(10) Uani 1 1 d . . .
H27A H 0.0734 0.1416 0.2671 0.034 Uiso 1 1 calc R . .
C28 C 0.0340(3) 0.2548(3) 0.3223(3) 0.0301(11) Uani 1 1 d . . .
H28A H 0.0635 0.2487 0.3732 0.036 Uiso 1 1 calc R . .
C29 C -0.0155(2) 0.3268(3) 0.3114(2) 0.0216(9) Uani 1 1 d . . .
C30 C -0.0533(2) 0.3433(3) 0.2301(3) 0.0223(9) Uani 1 1 d . . .
C31 C -0.0455(2) 0.2782(3) 0.1647(2) 0.0204(9) Uani 1 1 d . . .
C32 C -0.0810(3) 0.2965(3) 0.0823(3) 0.0323(11) Uani 1 1 d . . .
H32A H -0.0780 0.2544 0.0389 0.039 Uiso 1 1 calc R . .
C33 C -0.1191(3) 0.3757(3) 0.0673(3) 0.0441(13) Uani 1 1 d . . .
H33A H -0.1401 0.3880 0.0128 0.053 Uiso 1 1 calc R . .
C34 C -0.1276(3) 0.4390(3) 0.1318(3) 0.0417(13) Uani 1 1 d . . .
H34A H -0.1551 0.4919 0.1204 0.050 Uiso 1 1 calc R . .
C35 C -0.0954(3) 0.4231(3) 0.2115(3) 0.0335(11) Uani 1 1 d . . .
H35A H -0.1013 0.4653 0.2542 0.040 Uiso 1 1 calc R . .
C36 C -0.0309(2) 0.3828(3) 0.3866(2) 0.0215(9) Uani 1 1 d . . .
N1A N 0.2322(5) -0.2684(5) 0.2681(5) 0.0614(12) Uani 0.555(4) 1 d PDU A 1
N2A N 0.2987(5) -0.1464(6) 0.2728(5) 0.0679(12) Uani 0.555(4) 1 d PDU A 1
C37A C 0.2808(6) -0.2722(9) 0.3389(6) 0.0654(13) Uani 0.555(4) 1 d PDU A 1
H37A H 0.2848 -0.3189 0.3785 0.078 Uiso 0.555(4) 1 calc PR A 1
C38A C 0.3208(6) -0.1978(7) 0.3407(6) 0.0698(13) Uani 0.555(4) 1 d PDU A 1
H38A H 0.3586 -0.1826 0.3824 0.084 Uiso 0.555(4) 1 calc PR A 1
C39A C 0.2444(5) -0.1917(6) 0.2291(5) 0.0629(12) Uani 0.555(4) 1 d PDU A 1
H39A H 0.2189 -0.1723 0.1788 0.076 Uiso 0.555(4) 1 calc PR A 1
C40A C 0.1780(6) -0.3404(7) 0.2446(7) 0.073(2) Uani 0.555(4) 1 d PDU A 1
H40A H 0.1502 -0.3253 0.1920 0.110 Uiso 0.555(4) 1 calc PR A 1
H40B H 0.1432 -0.3471 0.2883 0.110 Uiso 0.555(4) 1 calc PR A 1
H40C H 0.2048 -0.3962 0.2382 0.110 Uiso 0.555(4) 1 calc PR A 1
C41A C 0.3276(5) -0.0562(7) 0.2487(7) 0.0751(12) Uani 0.555(4) 1 d PDU A 1
H41A H 0.2840 -0.0159 0.2451 0.090 Uiso 0.555(4) 1 calc PR A 1
H41B H 0.3434 -0.0623 0.1914 0.090 Uiso 0.555(4) 1 calc PR A 1
C43A C 0.3534(6) 0.0443(9) 0.3770(7) 0.0896(14) Uani 0.555(4) 1 d PDU A 1
H43A H 0.3175 0.0909 0.3577 0.107 Uiso 0.555(4) 1 calc PR A 1
H43B H 0.3294 0.0017 0.4135 0.107 Uiso 0.555(4) 1 calc PR A 1
C42A C 0.3922(6) -0.0050(8) 0.2996(7) 0.0795(13) Uani 0.555(4) 1 d PDU A 1
H42A H 0.4150 0.0394 0.2639 0.095 Uiso 0.555(4) 1 calc PR A 1
H42B H 0.4314 -0.0468 0.3211 0.095 Uiso 0.555(4) 1 calc PR A 1
C44A C 0.4311(7) 0.0851(9) 0.4205(7) 0.0955(16) Uani 0.555(4) 1 d PDU A 1
H44A H 0.4715 0.0421 0.4126 0.115 Uiso 0.555(4) 1 calc PR A 1
H44B H 0.4429 0.1400 0.3905 0.115 Uiso 0.555(4) 1 calc PR A 1
C45A C 0.4314(7) 0.1075(10) 0.5166(7) 0.1008(19) Uani 0.555(4) 1 d PDU A 1
H45A H 0.4730 0.1481 0.5336 0.121 Uiso 0.555(4) 1 calc PR A 1
H45B H 0.4367 0.0528 0.5504 0.121 Uiso 0.555(4) 1 calc PR A 1
C46A C 0.3533(7) 0.1540(10) 0.5280(9) 0.121(3) Uani 0.555(4) 1 d PDU A 1
H46A H 0.3518 0.1744 0.5856 0.182 Uiso 0.555(4) 1 calc PR A 1
H46B H 0.3130 0.1113 0.5152 0.182 Uiso 0.555(4) 1 calc PR A 1
H46C H 0.3472 0.2048 0.4902 0.182 Uiso 0.555(4) 1 calc PR A 1
N1B N 0.2079(5) -0.2815(6) 0.2272(7) 0.0614(12) Uani 0.445(4) 1 d PDU A 2
N2B N 0.2908(5) -0.2062(7) 0.2969(7) 0.0679(12) Uani 0.445(4) 1 d PDU A 2
C37B C 0.2161(7) -0.3221(8) 0.3048(6) 0.0654(13) Uani 0.445(4) 1 d PDU A 2
H37B H 0.1907 -0.3726 0.3236 0.078 Uiso 0.445(4) 1 calc PR A 2
C38B C 0.2682(8) -0.2733(9) 0.3465(9) 0.0698(13) Uani 0.445(4) 1 d PDU A 2
H38B H 0.2868 -0.2835 0.4023 0.084 Uiso 0.445(4) 1 calc PR A 2
C39B C 0.2537(5) -0.2109(7) 0.2234(7) 0.0629(12) Uani 0.445(4) 1 d PDU A 2
H39B H 0.2582 -0.1725 0.1774 0.076 Uiso 0.445(4) 1 calc PR A 2
C40B C 0.1544(7) -0.3146(9) 0.1589(7) 0.073(2) Uani 0.445(4) 1 d PDU A 2
H40D H 0.1567 -0.2764 0.1100 0.110 Uiso 0.445(4) 1 calc PR A 2
H40E H 0.1038 -0.3138 0.1776 0.110 Uiso 0.445(4) 1 calc PR A 2
H40F H 0.1676 -0.3755 0.1444 0.110 Uiso 0.445(4) 1 calc PR A 2
C41B C 0.3488(7) -0.1425(8) 0.3289(8) 0.0751(12) Uani 0.445(4) 1 d PDU A 2
H41C H 0.3960 -0.1735 0.3456 0.090 Uiso 0.445(4) 1 calc PR A 2
H41D H 0.3323 -0.1093 0.3773 0.090 Uiso 0.445(4) 1 calc PR A 2
C42B C 0.3584(10) -0.0798(8) 0.2544(8) 0.0795(13) Uani 0.445(4) 1 d PDU A 2
H42C H 0.4102 -0.0757 0.2378 0.095 Uiso 0.445(4) 1 calc PR A 2
H42D H 0.3228 -0.0909 0.2058 0.095 Uiso 0.445(4) 1 calc PR A 2
C43B C 0.3358(9) -0.0039(10) 0.3102(9) 0.0896(14) Uani 0.445(4) 1 d PDU A 2
H43C H 0.2887 -0.0211 0.3341 0.107 Uiso 0.445(4) 1 calc PR A 2
H43D H 0.3248 0.0485 0.2743 0.107 Uiso 0.445(4) 1 calc PR A 2
C44B C 0.3937(9) 0.0265(11) 0.3856(10) 0.0955(16) Uani 0.445(4) 1 d PDU A 2
H44C H 0.4067 -0.0246 0.4224 0.115 Uiso 0.445(4) 1 calc PR A 2
H44D H 0.4400 0.0493 0.3636 0.115 Uiso 0.445(4) 1 calc PR A 2
C45B C 0.3551(8) 0.1023(10) 0.4362(10) 0.1008(19) Uani 0.445(4) 1 d PDU A 2
H45C H 0.3296 0.1446 0.3967 0.121 Uiso 0.445(4) 1 calc PR A 2
H45D H 0.3170 0.0754 0.4698 0.121 Uiso 0.445(4) 1 calc PR A 2
C46B C 0.4126(11) 0.1525(11) 0.4939(11) 0.121(3) Uani 0.445(4) 1 d PDU A 2
H46D H 0.4515 0.1768 0.4610 0.182 Uiso 0.445(4) 1 calc PR A 2
H46E H 0.4350 0.1116 0.5358 0.182 Uiso 0.445(4) 1 calc PR A 2
H46F H 0.3878 0.2009 0.5215 0.182 Uiso 0.445(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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 O7 79.10(10) . 4_565
O1 Er1 O5 77.06(12) . 4_566
O7 Er1 O5 144.39(12) 4_565 4_566
O1 Er1 O6 80.83(12) . 2_644
O7 Er1 O6 78.49(11) 4_565 2_644
O5 Er1 O6 122.65(11) 4_566 2_644
O1 Er1 O3 100.08(12) . .
O7 Er1 O3 82.23(11) 4_565 .
O5 Er1 O3 76.38(11) 4_566 .
O6 Er1 O3 160.17(11) 2_644 .
O1 Er1 O2 124.71(11) . 3_655
O7 Er1 O2 142.14(11) 4_565 3_655
O5 Er1 O2 73.44(11) 4_566 3_655
O6 Er1 O2 77.46(11) 2_644 3_655
O3 Er1 O2 116.49(12) . 3_655
O1 Er1 Cl1 156.72(8) . .
O7 Er1 Cl1 78.10(7) 4_565 .
O5 Er1 Cl1 125.30(9) 4_566 .
O6 Er1 Cl1 90.07(9) 2_644 .
O3 Er1 Cl1 81.44(8) . .
O2 Er1 Cl1 73.15(8) 3_655 .
O11 Er2 O4 94.75(11) 4_565 .
O11 Er2 O10 81.58(11) 4_565 3
O4 Er2 O10 156.50(10) . 3
O11 Er2 O8 80.26(10) 4_565 4_565
O4 Er2 O8 78.30(10) . 4_565
O10 Er2 O8 78.20(10) 3 4_565
O11 Er2 O9 75.42(10) 4_565 .
O4 Er2 O9 74.73(10) . .
O10 Er2 O9 125.81(10) 3 .
O8 Er2 O9 141.66(10) 4_565 .
O11 Er2 O12 122.87(10) 4_565 2_545
O4 Er2 O12 119.63(10) . 2_545
O10 Er2 O12 80.80(10) 3 2_545
O8 Er2 O12 145.79(10) 4_565 2_545
O9 Er2 O12 72.36(10) . 2_545
O11 Er2 Cl1 161.70(7) 4_565 .
O4 Er2 Cl1 82.86(8) . .
O10 Er2 Cl1 93.36(8) 3 .
O8 Er2 Cl1 81.49(7) 4_565 .
O9 Er2 Cl1 120.88(7) . .
O12 Er2 Cl1 73.08(7) 2_545 .
Er2 Cl1 Er1 112.71(3) . .
C1 O1 Er1 146.1(3) . .
C1 O2 Er1 141.9(3) . 3_655
C13 O3 Er1 140.0(3) . .
C12 O5 Er1 162.6(3) . 4_565
C13 O4 Er2 144.7(3) . .
C12 O6 Er1 128.8(3) . 2_654
C24 O7 Er1 157.5(3) . 4_566
C24 O8 Er2 133.3(2) . 4_566
C25 O9 Er2 136.2(3) . .
C25 O10 Er2 140.4(3) . 3
C36 O11 Er2 162.5(3) . 4_566
C36 O12 Er2 116.3(2) . 2
O2 C1 O1 126.1(4) . .
O2 C1 C2 117.5(4) . .
O1 C1 C2 116.4(4) . .
C3 C2 C7 119.2(4) . .
C3 C2 C1 117.1(4) . .
C7 C2 C1 123.6(4) . .
C2 C3 C4 121.1(4) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 121.3(4) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
C4 C5 C6 120.0(4) . .
C4 C5 C12 117.5(4) . .
C6 C5 C12 122.5(4) . .
C11 C6 C7 119.1(4) . .
C11 C6 C5 122.5(4) . .
C7 C6 C5 118.3(4) . .
C8 C7 C6 118.7(4) . .
C8 C7 C2 121.4(4) . .
C6 C7 C2 119.9(4) . .
C9 C8 C7 120.1(4) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C8 C9 C10 121.1(4) . .
C8 C9 H9A 119.5 . .
C10 C9 H9A 119.5 . .
C11 C10 C9 119.9(4) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C6 120.9(4) . .
C10 C11 H11A 119.5 . .
C6 C11 H11A 119.5 . .
O5 C12 O6 124.4(4) . .
O5 C12 C5 117.3(4) . .
O6 C12 C5 118.3(4) . .
O4 C13 O3 123.4(4) . .
O4 C13 C14 119.6(4) . .
O3 C13 C14 116.9(4) . .
C15 C14 C19 119.1(4) . .
C15 C14 C13 116.7(4) . .
C19 C14 C13 124.2(4) . .
C14 C15 C16 121.3(4) . .
C14 C15 H15A 119.3 . .
C16 C15 H15A 119.3 . .
C17 C16 C15 121.8(4) . .
C17 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C16 C17 C18 118.6(4) . .
C16 C17 C24 115.8(3) . .
C18 C17 C24 125.5(3) . .
C23 C18 C19 118.5(3) . .
C23 C18 C17 121.9(3) . .
C19 C18 C17 119.6(3) . .
C18 C19 C20 118.6(4) . .
C18 C19 C14 119.5(3) . .
C20 C19 C14 121.9(4) . .
C21 C20 C19 120.7(4) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C22 120.4(4) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C23 C22 C21 120.7(4) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C22 C23 C18 121.1(4) . .
C22 C23 H23A 119.4 . .
C18 C23 H23A 119.4 . .
O7 C24 O8 125.4(4) . .
O7 C24 C17 115.0(3) . .
O8 C24 C17 119.6(3) . .
O9 C25 O10 125.8(4) . .
O9 C25 C26 118.1(4) . .
O10 C25 C26 116.0(4) . .
C27 C26 C31 119.6(4) . .
C27 C26 C25 117.7(4) . .
C31 C26 C25 122.6(4) . .
C26 C27 C28 120.4(4) . .
C26 C27 H27A 119.8 . .
C28 C27 H27A 119.8 . .
C29 C28 C27 121.1(4) . .
C29 C28 H28A 119.4 . .
C27 C28 H28A 119.4 . .
C28 C29 C30 119.7(4) . .
C28 C29 C36 118.6(4) . .
C30 C29 C36 121.6(4) . .
C35 C30 C29 122.3(4) . .
C35 C30 C31 119.3(4) . .
C29 C30 C31 118.4(4) . .
C26 C31 C30 120.1(4) . .
C26 C31 C32 121.6(4) . .
C30 C31 C32 118.3(4) . .
C33 C32 C31 120.0(4) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C34 121.7(4) . .
C32 C33 H33A 119.2 . .
C34 C33 H33A 119.2 . .
C35 C34 C33 119.9(5) . .
C35 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C34 C35 C30 120.9(4) . .
C34 C35 H35A 119.6 . .
C30 C35 H35A 119.6 . .
O11 C36 O12 123.1(4) . .
O11 C36 C29 118.8(4) . .
O12 C36 C29 118.1(4) . .
C39A N1A C37A 107.7(11) . .
C39A N1A C40A 129.5(10) . .
C37A N1A C40A 122.8(8) . .
C39A N2A C38A 106.7(9) . .
C39A N2A C41A 124.7(8) . .
C38A N2A C41A 128.6(10) . .
C38A C37A N1A 106.9(12) . .
C38A C37A H37A 126.6 . .
N1A C37A H37A 126.6 . .
C37A C38A N2A 109.4(12) . .
C37A C38A H38A 125.3 . .
N2A C38A H38A 125.3 . .
N1A C39A N2A 109.3(8) . .
N1A C39A H39A 125.4 . .
N2A C39A H39A 125.4 . .
N1A C40A H40A 109.5 . .
N1A C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
N1A C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
N2A C41A C42A 124.0(10) . .
N2A C41A H41A 106.3 . .
C42A C41A H41A 106.3 . .
N2A C41A H41B 106.3 . .
C42A C41A H41B 106.3 . .
H41A C41A H41B 106.4 . .
C44A C43A C42A 95.6(7) . .
C44A C43A H43A 112.6 . .
C42A C43A H43A 112.6 . .
C44A C43A H43B 112.6 . .
C42A C43A H43B 112.6 . .
H43A C43A H43B 110.1 . .
C41A C42A C43A 106.1(9) . .
C41A C42A H42A 110.5 . .
C43A C42A H42A 110.5 . .
C41A C42A H42B 110.5 . .
C43A C42A H42B 110.5 . .
H42A C42A H42B 108.7 . .
C45A C44A C43A 116.2(9) . .
C45A C44A H44A 108.2 . .
C43A C44A H44A 108.2 . .
C45A C44A H44B 108.2 . .
C43A C44A H44B 108.2 . .
H44A C44A H44B 107.4 . .
C44A C45A C46A 105.4(8) . .
C44A C45A H45A 110.7 . .
C46A C45A H45A 110.7 . .
C44A C45A H45B 110.7 . .
C46A C45A H45B 110.7 . .
H45A C45A H45B 108.8 . .
C45A C46A H46A 109.5 . .
C45A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C39B N1B C37B 111.2(12) . .
C39B N1B C40B 126.3(11) . .
C37B N1B C40B 122.4(9) . .
C39B N2B C38B 109.4(10) . .
C39B N2B C41B 130.2(10) . .
C38B N2B C41B 120.4(10) . .
C38B C37B N1B 103.6(13) . .
C38B C37B H37B 128.2 . .
N1B C37B H37B 128.2 . .
C37B C38B N2B 109.9(13) . .
C37B C38B H38B 125.0 . .
N2B C38B H38B 125.0 . .
N2B C39B N1B 105.8(10) . .
N2B C39B H39B 127.1 . .
N1B C39B H39B 127.1 . .
N1B C40B H40D 109.5 . .
N1B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
N1B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
N2B C41B C42B 103.9(10) . .
N2B C41B H41C 111.0 . .
C42B C41B H41C 111.0 . .
N2B C41B H41D 111.0 . .
C42B C41B H41D 111.0 . .
H41C C41B H41D 109.0 . .
C43B C42B C41B 87.3(10) . .
C43B C42B H42C 114.1 . .
C41B C42B H42C 114.1 . .
C43B C42B H42D 114.1 . .
C41B C42B H42D 114.1 . .
H42C C42B H42D 111.3 . .
C42B C43B C44B 118.2(11) . .
C42B C43B H43C 107.8 . .
C44B C43B H43C 107.8 . .
C42B C43B H43D 107.8 . .
C44B C43B H43D 107.8 . .
H43C C43B H43D 107.1 . .
C45B C44B C43B 108.0(10) . .
C45B C44B H44C 110.1 . .
C43B C44B H44C 110.1 . .
C45B C44B H44D 110.1 . .
C43B C44B H44D 110.1 . .
H44C C44B H44D 108.4 . .
C46B C45B C44B 111.3(10) . .
C46B C45B H45C 109.4 . .
C44B C45B H45C 109.4 . .
C46B C45B H45D 109.4 . .
C44B C45B H45D 109.4 . .
H45C C45B H45D 108.0 . .
C45B C46B H46D 109.5 . .
C45B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C45B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.264(3) .
Er1 O7 2.267(3) 4_565
Er1 O5 2.277(3) 4_566
Er1 O6 2.281(3) 2_644
Er1 O3 2.284(3) .
Er1 O2 2.303(3) 3_655
Er1 Cl1 2.7872(10) .
Er2 O11 2.226(3) 4_565
Er2 O4 2.251(3) .
Er2 O10 2.266(3) 3
Er2 O8 2.311(2) 4_565
Er2 O9 2.337(3) .
Er2 O12 2.343(3) 2_545
Er2 Cl1 2.7407(10) .
O1 C1 1.258(5) .
O2 C1 1.239(5) .
O2 Er1 2.303(3) 3_655
O3 C13 1.268(5) .
O5 C12 1.247(5) .
O5 Er1 2.277(3) 4_565
O4 C13 1.253(5) .
O6 C12 1.253(5) .
O6 Er1 2.281(3) 2_654
O7 C24 1.250(4) .
O7 Er1 2.267(3) 4_566
O8 C24 1.255(4) .
O8 Er2 2.311(2) 4_566
O9 C25 1.254(5) .
O10 C25 1.256(5) .
O10 Er2 2.266(3) 3
O11 C36 1.245(5) .
O11 Er2 2.226(3) 4_566
O12 C36 1.256(5) .
O12 Er2 2.343(3) 2
C1 C2 1.506(5) .
C2 C3 1.380(5) .
C2 C7 1.431(5) .
C3 C4 1.399(5) .
C3 H3A 0.9300 .
C4 C5 1.373(6) .
C4 H4A 0.9300 .
C5 C6 1.435(5) .
C5 C12 1.498(5) .
C6 C11 1.406(5) .
C6 C7 1.431(5) .
C7 C8 1.415(5) .
C8 C9 1.369(6) .
C8 H8A 0.9300 .
C9 C10 1.407(6) .
C9 H9A 0.9300 .
C10 C11 1.367(6) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C13 C14 1.492(5) .
C14 C15 1.373(5) .
C14 C19 1.434(5) .
C15 C16 1.392(6) .
C15 H15A 0.9300 .
C16 C17 1.380(5) .
C16 H16A 0.9300 .
C17 C18 1.432(5) .
C17 C24 1.516(5) .
C18 C23 1.419(5) .
C18 C19 1.420(5) .
C19 C20 1.422(5) .
C20 C21 1.368(6) .
C20 H20A 0.9300 .
C21 C22 1.393(6) .
C21 H21A 0.9300 .
C22 C23 1.357(5) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C25 C26 1.505(5) .
C26 C27 1.379(5) .
C26 C31 1.417(6) .
C27 C28 1.401(5) .
C27 H27A 0.9300 .
C28 C29 1.380(6) .
C28 H28A 0.9300 .
C29 C30 1.424(5) .
C29 C36 1.488(5) .
C30 C35 1.413(6) .
C30 C31 1.425(5) .
C31 C32 1.428(5) .
C32 C33 1.361(6) .
C32 H32A 0.9300 .
C33 C34 1.399(7) .
C33 H33A 0.9300 .
C34 C35 1.363(6) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
N1A C39A 1.315(8) .
N1A C37A 1.361(8) .
N1A C40A 1.460(11) .
N2A C39A 1.320(10) .
N2A C38A 1.349(8) .
N2A C41A 1.486(11) .
C37A C38A 1.305(16) .
C37A H37A 0.9300 .
C38A H38A 0.9300 .
C39A H39A 0.9300 .
C40A H40A 0.9600 .
C40A H40B 0.9600 .
C40A H40C 0.9600 .
C41A C42A 1.545(9) .
C41A H41A 0.9700 .
C41A H41B 0.9700 .
C43A C44A 1.604(9) .
C43A C42A 1.617(9) .
C43A H43A 0.9700 .
C43A H43B 0.9700 .
C42A H42A 0.9700 .
C42A H42B 0.9700 .
C44A C45A 1.554(9) .
C44A H44A 0.9700 .
C44A H44B 0.9700 .
C45A C46A 1.560(9) .
C45A H45A 0.9700 .
C45A H45B 0.9700 .
C46A H46A 0.9600 .
C46A H46B 0.9600 .
C46A H46C 0.9600 .
N1B C39B 1.323(9) .
N1B C37B 1.362(9) .
N1B C40B 1.465(12) .
N2B C39B 1.292(10) .
N2B C38B 1.342(9) .
N2B C41B 1.453(12) .
C37B C38B 1.308(17) .
C37B H37B 0.9300 .
C38B H38B 0.9300 .
C39B H39B 0.9300 .
C40B H40D 0.9600 .
C40B H40E 0.9600 .
C40B H40F 0.9600 .
C41B C42B 1.517(9) .
C41B H41C 0.9700 .
C41B H41D 0.9700 .
C42B C43B 1.496(9) .
C42B H42C 0.9700 .
C42B H42D 0.9700 .
C43B C44B 1.577(9) .
C43B H43C 0.9700 .
C43B H43D 0.9700 .
C44B C45B 1.561(9) .
C44B H44C 0.9700 .
C44B H44D 0.9700 .
C45B C46B 1.508(10) .
C45B H45C 0.9700 .
C45B H45D 0.9700 .
C46B H46D 0.9600 .
C46B H46E 0.9600 .
C46B H46F 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O11 Er2 Cl1 Er1 55.9(3) 4_565
O4 Er2 Cl1 Er1 -27.63(8) .
O10 Er2 Cl1 Er1 129.07(8) 3
O8 Er2 Cl1 Er1 51.54(7) 4_565
O9 Er2 Cl1 Er1 -95.04(9) .
O12 Er2 Cl1 Er1 -151.61(9) 2_545
O1 Er1 Cl1 Er2 -49.9(2) .
O7 Er1 Cl1 Er2 -38.10(8) 4_565
O5 Er1 Cl1 Er2 112.23(10) 4_566
O6 Er1 Cl1 Er2 -116.31(9) 2_644
O3 Er1 Cl1 Er2 45.70(9) .
O2 Er1 Cl1 Er2 166.82(10) 3_655
O7 Er1 O1 C1 -154.4(5) 4_565
O5 Er1 O1 C1 52.3(5) 4_566
O6 Er1 O1 C1 -74.4(5) 2_644
O3 Er1 O1 C1 125.7(5) .
O2 Er1 O1 C1 -6.7(6) 3_655
Cl1 Er1 O1 C1 -142.6(4) .
O1 Er1 O3 C13 109.6(5) .
O7 Er1 O3 C13 32.2(5) 4_565
O5 Er1 O3 C13 -176.5(5) 4_566
O6 Er1 O3 C13 18.7(7) 2_644
O2 Er1 O3 C13 -113.1(5) 3_655
Cl1 Er1 O3 C13 -46.9(5) .
O11 Er2 O4 C13 164.4(5) 4_565
O10 Er2 O4 C13 -115.8(5) 3
O8 Er2 O4 C13 -116.5(5) 4_565
O9 Er2 O4 C13 91.0(5) .
O12 Er2 O4 C13 32.1(5) 2_545
Cl1 Er2 O4 C13 -33.8(5) .
O11 Er2 O9 C25 17.4(4) 4_565
O4 Er2 O9 C25 116.6(4) .
O10 Er2 O9 C25 -50.6(4) 3
O8 Er2 O9 C25 69.7(4) 4_565
O12 Er2 O9 C25 -114.8(4) 2_545
Cl1 Er2 O9 C25 -171.7(3) .
Er1 O2 C1 O1 15.8(8) 3_655
Er1 O2 C1 C2 -162.6(3) 3_655
Er1 O1 C1 O2 -4.2(9) .
Er1 O1 C1 C2 174.3(3) .
O2 C1 C2 C3 135.1(4) .
O1 C1 C2 C3 -43.5(6) .
O2 C1 C2 C7 -45.8(6) .
O1 C1 C2 C7 135.6(4) .
C7 C2 C3 C4 2.2(7) .
C1 C2 C3 C4 -178.6(4) .
C2 C3 C4 C5 0.4(7) .
C3 C4 C5 C6 -3.7(7) .
C3 C4 C5 C12 175.2(4) .
C4 C5 C6 C11 -173.4(4) .
C12 C5 C6 C11 7.7(6) .
C4 C5 C6 C7 4.2(6) .
C12 C5 C6 C7 -174.7(4) .
C11 C6 C7 C8 -2.5(6) .
C5 C6 C7 C8 179.8(4) .
C11 C6 C7 C2 176.1(4) .
C5 C6 C7 C2 -1.6(6) .
C3 C2 C7 C8 177.0(4) .
C1 C2 C7 C8 -2.1(7) .
C3 C2 C7 C6 -1.6(6) .
C1 C2 C7 C6 179.3(4) .
C6 C7 C8 C9 2.7(7) .
C2 C7 C8 C9 -176.0(4) .
C7 C8 C9 C10 -0.6(7) .
C8 C9 C10 C11 -1.6(8) .
C9 C10 C11 C6 1.8(7) .
C7 C6 C11 C10 0.3(7) .
C5 C6 C11 C10 177.9(4) .
Er1 O5 C12 O6 19.6(14) 4_565
Er1 O5 C12 C5 -158.1(8) 4_565
Er1 O6 C12 O5 3.4(7) 2_654
Er1 O6 C12 C5 -178.9(3) 2_654
C4 C5 C12 O5 37.5(6) .
C6 C5 C12 O5 -143.6(4) .
C4 C5 C12 O6 -140.3(4) .
C6 C5 C12 O6 38.6(6) .
Er2 O4 C13 O3 60.2(7) .
Er2 O4 C13 C14 -117.2(4) .
Er1 O3 C13 O4 4.3(8) .
Er1 O3 C13 C14 -178.2(3) .
O4 C13 C14 C15 142.3(4) .
O3 C13 C14 C15 -35.3(6) .
O4 C13 C14 C19 -36.5(6) .
O3 C13 C14 C19 145.9(4) .
C19 C14 C15 C16 -0.1(7) .
C13 C14 C15 C16 -179.0(4) .
C14 C15 C16 C17 1.3(8) .
C15 C16 C17 C18 -0.5(7) .
C15 C16 C17 C24 -179.1(4) .
C16 C17 C18 C23 -179.2(4) .
C24 C17 C18 C23 -0.8(6) .
C16 C17 C18 C19 -1.5(6) .
C24 C17 C18 C19 176.9(4) .
C23 C18 C19 C20 2.4(6) .
C17 C18 C19 C20 -175.4(4) .
C23 C18 C19 C14 -179.6(4) .
C17 C18 C19 C14 2.7(6) .
C15 C14 C19 C18 -1.9(6) .
C13 C14 C19 C18 176.9(4) .
C15 C14 C19 C20 176.1(4) .
C13 C14 C19 C20 -5.1(7) .
C18 C19 C20 C21 -1.7(7) .
C14 C19 C20 C21 -179.7(4) .
C19 C20 C21 C22 0.5(7) .
C20 C21 C22 C23 0.0(8) .
C21 C22 C23 C18 0.8(7) .
C19 C18 C23 C22 -2.0(6) .
C17 C18 C23 C22 175.7(4) .
Er1 O7 C24 O8 6.4(10) 4_566
Er1 O7 C24 C17 -172.6(5) 4_566
Er2 O8 C24 O7 -39.1(6) 4_566
Er2 O8 C24 C17 139.9(3) 4_566
C16 C17 C24 O7 32.5(5) .
C18 C17 C24 O7 -146.0(4) .
C16 C17 C24 O8 -146.5(4) .
C18 C17 C24 O8 35.0(6) .
Er2 O9 C25 O10 36.8(6) .
Er2 O9 C25 C26 -146.8(3) .
Er2 O10 C25 O9 3.3(7) 3
Er2 O10 C25 C26 -173.1(3) 3
O9 C25 C26 C27 -43.2(5) .
O10 C25 C26 C27 133.4(4) .
O9 C25 C26 C31 140.5(4) .
O10 C25 C26 C31 -42.8(6) .
C31 C26 C27 C28 5.6(7) .
C25 C26 C27 C28 -170.7(4) .
C26 C27 C28 C29 1.7(7) .
C27 C28 C29 C30 -8.3(7) .
C27 C28 C29 C36 168.8(4) .
C28 C29 C30 C35 -170.2(4) .
C36 C29 C30 C35 12.9(7) .
C28 C29 C30 C31 7.3(6) .
C36 C29 C30 C31 -169.6(4) .
C27 C26 C31 C30 -6.4(6) .
C25 C26 C31 C30 169.8(4) .
C27 C26 C31 C32 171.1(4) .
C25 C26 C31 C32 -12.7(6) .
C35 C30 C31 C26 177.5(4) .
C29 C30 C31 C26 -0.1(6) .
C35 C30 C31 C32 -0.1(6) .
C29 C30 C31 C32 -177.6(4) .
C26 C31 C32 C33 -175.6(4) .
C30 C31 C32 C33 1.9(7) .
C31 C32 C33 C34 -2.8(8) .
C32 C33 C34 C35 1.8(8) .
C33 C34 C35 C30 0.1(8) .
C29 C30 C35 C34 176.5(4) .
C31 C30 C35 C34 -0.9(7) .
Er2 O11 C36 O12 -86.7(10) 4_566
Er2 O11 C36 C29 94.7(10) 4_566
Er2 O12 C36 O11 12.6(5) 2
Er2 O12 C36 C29 -168.8(3) 2
C28 C29 C36 O11 45.6(6) .
C30 C29 C36 O11 -137.4(4) .
C28 C29 C36 O12 -133.1(4) .
C30 C29 C36 O12 43.9(6) .
C39A N1A C37A C38A 0.1(2) .
C40A N1A C37A C38A 180.0(2) .
N1A C37A C38A N2A 0.1(3) .
C39A N2A C38A C37A -0.3(3) .
C41A N2A C38A C37A 179.5(2) .
C37A N1A C39A N2A -0.3(3) .
C40A N1A C39A N2A 179.8(2) .
C38A N2A C39A N1A 0.4(3) .
C41A N2A C39A N1A -179.4(2) .
C39A N2A C41A C42A -178.8(8) .
C38A N2A C41A C42A 1.4(8) .
N2A C41A C42A C43A -81.6(11) .
C44A C43A C42A C41A 176.7(10) .
C42A C43A C44A C45A -156.7(11) .
C43A C44A C45A C46A -42.7(16) .
C39B N1B C37B C38B -0.1(2) .
C40B N1B C37B C38B 179.9(2) .
N1B C37B C38B N2B -0.1(3) .
C39B N2B C38B C37B 0.2(3) .
C41B N2B C38B C37B -179.8(2) .
C38B N2B C39B N1B -0.3(3) .
C41B N2B C39B N1B 179.8(2) .
C37B N1B C39B N2B 0.2(3) .
C40B N1B C39B N2B -179.8(2) .
C39B N2B C41B C42B -0.7(9) .
C38B N2B C41B C42B 179.3(9) .
N2B C41B C42B C43B 120.4(9) .
C41B C42B C43B C44B 71.0(18) .
C42B C43B C44B C45B -177.0(14) .
C43B C44B C45B C46B -164.6(16) .
