#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:05:47 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161121 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036219.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_7036219
loop_
_publ_author_name
'Gorczyński, Adam'
'Kubicki, Maciej'
'Pinkowicz, Dawid'
'Pełka, Robert'
'Patroniak, Violetta'
'Podgajny, Robert'
_publ_section_title
;
 The first example of erbium triple-stranded helicates displaying SMM
 behaviour.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16833
_journal_page_last               16839
_journal_paper_doi               10.1039/c5dt02554k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C84 H87 Er2 N24 O3, 3(N O3)'
_chemical_formula_sum            'C84 H87 Er2 N27 O12'
_chemical_formula_weight         2001.32
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   26.1100(7)
_cell_length_b                   26.1100(7)
_cell_length_c                   48.0953(13)
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.9890
_cell_measurement_theta_min      3.3110
_cell_volume                     28395.3(13)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17425
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.924
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       prism
_exptl_crystal_F_000             12144
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0976P)²+3.8970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4227
_reflns_number_total             5547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02554k3.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7036214--7036219.cif.'
_cod_original_cell_volume        28395.3(17)
_cod_database_code               7036219
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Er1 Er 0.3333 0.6667 0.07369(2) 0.01932(17) Uani 1 3 d S T P
Er2 Er 0.3333 0.6667 0.00071(2) 0.01606(17) Uani 1 3 d S T P
N1 N 0.24523(17) 0.61076(16) 0.10340(8) 0.0283(9) Uani 1 1 d . . .
C2 C 0.1967(2) 0.6125(2) 0.09721(10) 0.0304(11) Uani 1 1 d . . .
N3 N 0.14571(19) 0.56518(16) 0.10704(9) 0.0321(10) Uani 1 1 d . . .
H3 H 0.1094 0.5584 0.1046 0.039 Uiso 1 1 calc R U .
C4 C 0.1625(2) 0.53043(19) 0.12151(9) 0.0345(11) Uani 1 1 d . . .
C5 C 0.1292(2) 0.4775(2) 0.13627(10) 0.0435(12) Uani 1 1 d . . .
H5 H 0.0872 0.4581 0.1367 0.052 Uiso 1 1 calc R U .
C6 C 0.1594(3) 0.4551(2) 0.14995(11) 0.0532(15) Uani 1 1 d . . .
H6 H 0.1382 0.4192 0.1600 0.064 Uiso 1 1 calc R U .
C7 C 0.2231(3) 0.4851(2) 0.14933(11) 0.0461(13) Uani 1 1 d . . .
H7 H 0.2432 0.4689 0.1592 0.055 Uiso 1 1 calc R U .
C8 C 0.2553(2) 0.5369(2) 0.13458(11) 0.0388(12) Uani 1 1 d . . .
H8 H 0.2973 0.5568 0.1344 0.047 Uiso 1 1 calc R U .
C9 C 0.2246(2) 0.55975(19) 0.11988(10) 0.0325(10) Uani 1 1 d . . .
N10 N 0.19583(15) 0.65601(16) 0.08154(8) 0.0330(9) Uani 1 1 d . . .
C10A C 0.1435(2) 0.6609(3) 0.07821(16) 0.073(2) Uani 1 1 d . . .
H10A H 0.1083 0.6215 0.0793 0.110 Uiso 1 1 calc R U .
H10B H 0.1446 0.6787 0.0601 0.110 Uiso 1 1 calc R U .
H10C H 0.1420 0.6860 0.0930 0.110 Uiso 1 1 calc R U .
N11 N 0.25145(15) 0.69847(15) 0.07197(7) 0.0258(8) Uani 1 1 d . . .
C12 C 0.25687(19) 0.74842(19) 0.06414(12) 0.0295(12) Uani 1 1 d . . .
H12 H 0.2245 0.7548 0.0669 0.035 Uiso 1 1 calc R U .
C13 C 0.31065(18) 0.79535(18) 0.05122(9) 0.0244(9) Uani 1 1 d . . .
C14 C 0.35070(17) 0.78263(17) 0.03716(8) 0.0196(9) Uani 1 1 d . . .
O14 O 0.34201(12) 0.72792(11) 0.03709(5) 0.0218(6) Uani 1 1 d . . .
C15 C 0.3996(2) 0.82927(19) 0.02404(10) 0.0236(10) Uani 1 1 d . . .
C16 C 0.40883(18) 0.88632(18) 0.02526(9) 0.0284(10) Uani 1 1 d . . .
H16 H 0.4433 0.9174 0.0168 0.034 Uiso 1 1 calc R U .
C17 C 0.36974(18) 0.89992(18) 0.03826(9) 0.0285(10) Uani 1 1 d . . .
C17A C 0.3815(2) 0.96389(19) 0.04063(10) 0.0375(11) Uani 1 1 d . . .
C17B C 0.3995(2) 0.9847(2) 0.07068(11) 0.0468(13) Uani 1 1 d . . .
H17A H 0.4047 1.0244 0.0729 0.070 Uiso 1 1 calc R U .
H17B H 0.4367 0.9858 0.0750 0.070 Uiso 1 1 calc R U .
H17C H 0.3685 0.9573 0.0834 0.070 Uiso 1 1 calc R U .
C17C C 0.3250(2) 0.9652(2) 0.03375(13) 0.0554(15) Uani 1 1 d . . .
H17D H 0.3336 1.0063 0.0334 0.083 Uiso 1 1 calc R U .
H17E H 0.2950 0.9431 0.0479 0.083 Uiso 1 1 calc R U .
H17F H 0.3103 0.9471 0.0155 0.083 Uiso 1 1 calc R U .
C17D C 0.4320(3) 1.0063(2) 0.02146(13) 0.0567(15) Uani 1 1 d . . .
H17G H 0.4240 0.9907 0.0025 0.085 Uiso 1 1 calc R U .
H17H H 0.4693 1.0102 0.0280 0.085 Uiso 1 1 calc R U .
H17I H 0.4348 1.0452 0.0217 0.085 Uiso 1 1 calc R U .
C18 C 0.3202(2) 0.85286(19) 0.05099(10) 0.0318(10) Uani 1 1 d . . .
H18 H 0.2921 0.8605 0.0598 0.038 Uiso 1 1 calc R U .
C19 C 0.44491(18) 0.82011(18) 0.01105(9) 0.0271(10) Uani 1 1 d . . .
H19 H 0.4831 0.8536 0.0084 0.032 Uiso 1 1 calc R U .
N20 N 0.43610(14) 0.76859(14) 0.00288(7) 0.0237(8) Uani 1 1 d . . .
N21 N 0.48492(14) 0.76689(15) -0.00689(8) 0.0290(9) Uani 1 1 d . . .
C21A C 0.54439(19) 0.8181(2) -0.00653(15) 0.0609(18) Uani 1 1 d . . .
H21A H 0.5730 0.8057 -0.0116 0.091 Uiso 1 1 calc R U .
H21B H 0.5534 0.8353 0.0122 0.091 Uiso 1 1 calc R U .
H21C H 0.5468 0.8476 -0.0199 0.091 Uiso 1 1 calc R U .
N22 N 0.41665(14) 0.67505(14) -0.02849(7) 0.0229(8) Uani 1 1 d . . .
C23 C 0.47132(19) 0.7163(2) -0.02128(9) 0.0261(10) Uani 1 1 d . . .
N24 N 0.51407(15) 0.70504(14) -0.02978(8) 0.0292(8) Uani 1 1 d . . .
H24 H 0.5524 0.7271 -0.0269 0.035 Uiso 1 1 calc R U .
C25 C 0.48521(18) 0.65161(18) -0.04391(9) 0.0272(10) Uani 1 1 d . . .
C26 C 0.5086(2) 0.61931(19) -0.05644(9) 0.0330(11) Uani 1 1 d . . .
H26 H 0.5497 0.6321 -0.0559 0.040 Uiso 1 1 calc R U .
C27 C 0.4679(2) 0.5672(2) -0.06980(10) 0.0326(10) Uani 1 1 d . . .
H27 H 0.4813 0.5437 -0.0788 0.039 Uiso 1 1 calc R U .
C28 C 0.4076(2) 0.5492(2) -0.07014(9) 0.0343(11) Uani 1 1 d . . .
H28 H 0.3808 0.5136 -0.0794 0.041 Uiso 1 1 calc R U .
C29 C 0.3861(2) 0.5822(2) -0.05718(10) 0.0342(11) Uani 1 1 d . . .
H29 H 0.3450 0.5695 -0.0577 0.041 Uiso 1 1 calc R U .
C30 C 0.42548(18) 0.63420(18) -0.04336(9) 0.0254(10) Uani 1 1 d . . .
N1A N 0.4672(3) 0.4718(3) 0.12868(9) 0.0533(15) Uani 1 1 d . . .
O1A O 0.5127(2) 0.5176(3) 0.13358(15) 0.111(2) Uani 1 1 d . . .
O2A O 0.45442(17) 0.42378(18) 0.14109(9) 0.0625(11) Uani 1 1 d . . .
O3A O 0.4320(3) 0.4712(2) 0.11125(11) 0.110(2) Uani 1 1 d . . .
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'
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
O14 Er1 O14 68.32(10) 2_665 3_565
O14 Er1 O14 68.32(10) 2_665 .
O14 Er1 O14 68.32(10) 3_565 .
O14 Er1 N1 143.64(11) 2_665 3_565
O14 Er1 N1 126.09(11) 3_565 3_565
O14 Er1 N1 85.77(11) . 3_565
O14 Er1 N1 85.76(11) 2_665 .
O14 Er1 N1 143.64(11) 3_565 .
O14 Er1 N1 126.09(11) . .
N1 Er1 N1 89.92(13) 3_565 .
O14 Er1 N1 126.09(11) 2_665 2_665
O14 Er1 N1 85.76(11) 3_565 2_665
O14 Er1 N1 143.64(11) . 2_665
N1 Er1 N1 89.92(13) 3_565 2_665
N1 Er1 N1 89.92(13) . 2_665
O14 Er1 N11 74.68(10) 2_665 .
O14 Er1 N11 128.15(10) 3_565 .
O14 Er1 N11 64.88(10) . .
N1 Er1 N11 71.28(11) 3_565 .
N1 Er1 N11 62.94(11) . .
N1 Er1 N11 146.08(12) 2_665 .
O14 Er1 N11 128.15(10) 2_665 3_565
O14 Er1 N11 64.87(10) 3_565 3_565
O14 Er1 N11 74.68(10) . 3_565
N1 Er1 N11 62.95(11) 3_565 3_565
N1 Er1 N11 146.08(12) . 3_565
N1 Er1 N11 71.28(11) 2_665 3_565
N11 Er1 N11 119.906(9) . 3_565
O14 Er1 N11 64.88(10) 2_665 2_665
O14 Er1 N11 74.68(10) 3_565 2_665
O14 Er1 N11 128.14(10) . 2_665
N1 Er1 N11 146.08(12) 3_565 2_665
N1 Er1 N11 71.28(11) . 2_665
N1 Er1 N11 62.94(11) 2_665 2_665
N11 Er1 N11 119.905(9) . 2_665
N11 Er1 N11 119.900(9) 3_565 2_665
O14 Er1 Er2 40.42(6) 2_665 .
O14 Er1 Er2 40.42(6) 3_565 .
O14 Er1 Er2 40.41(6) . .
N1 Er1 Er2 125.32(9) 3_565 .
N1 Er1 Er2 125.32(9) . .
N1 Er1 Er2 125.32(9) 2_665 .
N11 Er1 Er2 88.22(8) . .
N11 Er1 Er2 88.21(8) 3_565 .
N11 Er1 Er2 88.21(8) 2_665 .
O14 Er2 O14 68.59(10) . 2_665
O14 Er2 O14 68.59(10) . 3_565
O14 Er2 O14 68.59(10) 2_665 3_565
O14 Er2 N22 84.27(10) . 2_665
O14 Er2 N22 125.83(10) 2_665 2_665
O14 Er2 N22 142.32(10) 3_565 2_665
O14 Er2 N22 142.33(10) . 3_565
O14 Er2 N22 84.27(10) 2_665 3_565
O14 Er2 N22 125.83(10) 3_565 3_565
N22 Er2 N22 91.65(11) 2_665 3_565
O14 Er2 N22 125.83(10) . .
O14 Er2 N22 142.32(10) 2_665 .
O14 Er2 N22 84.27(10) 3_565 .
N22 Er2 N22 91.64(11) 2_665 .
N22 Er2 N22 91.64(11) 3_565 .
O14 Er2 N20 73.59(10) . 2_665
O14 Er2 N20 65.05(9) 2_665 2_665
O14 Er2 N20 127.99(10) 3_565 2_665
N22 Er2 N20 62.58(10) 2_665 2_665
N22 Er2 N20 71.39(10) 3_565 2_665
N22 Er2 N20 147.71(11) . 2_665
O14 Er2 N20 65.05(9) . .
O14 Er2 N20 127.99(10) 2_665 .
O14 Er2 N20 73.59(10) 3_565 .
N22 Er2 N20 71.38(10) 2_665 .
N22 Er2 N20 147.71(11) 3_565 .
N22 Er2 N20 62.58(10) . .
N20 Er2 N20 119.847(10) 2_665 .
O14 Er2 N20 127.99(10) . 3_565
O14 Er2 N20 73.59(10) 2_665 3_565
O14 Er2 N20 65.05(9) 3_565 3_565
N22 Er2 N20 147.71(11) 2_665 3_565
N22 Er2 N20 62.58(10) 3_565 3_565
N22 Er2 N20 71.38(10) . 3_565
N20 Er2 N20 119.849(10) 2_665 3_565
N20 Er2 N20 119.851(10) . 3_565
O14 Er2 Er1 40.59(7) . .
O14 Er2 Er1 40.59(7) 2_665 .
O14 Er2 Er1 40.59(7) 3_565 .
N22 Er2 Er1 124.09(8) 2_665 .
N22 Er2 Er1 124.09(8) 3_565 .
N22 Er2 Er1 124.09(8) . .
N20 Er2 Er1 87.76(7) 2_665 .
N20 Er2 Er1 87.76(7) . .
N20 Er2 Er1 87.76(7) 3_565 .
C2 N1 C9 103.8(4) . .
C2 N1 Er1 118.3(3) . .
C9 N1 Er1 133.5(3) . .
N1 C2 N10 124.3(4) . .
N1 C2 N3 114.1(4) . .
N10 C2 N3 121.5(4) . .
C2 N3 C4 106.3(4) . .
C2 N3 H3 126.8 . .
C4 N3 H3 126.8 . .
N3 C4 C5 131.2(4) . .
N3 C4 C9 105.8(4) . .
C5 C4 C9 122.9(4) . .
C6 C5 C4 117.3(5) . .
C6 C5 H5 121.3 . .
C4 C5 H5 121.3 . .
C5 C6 C7 121.0(5) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C6 121.0(5) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 118.5(5) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C8 C9 C4 119.2(4) . .
C8 C9 N1 130.9(4) . .
C4 C9 N1 109.8(4) . .
C2 N10 N11 113.4(3) . .
C2 N10 C10A 122.9(4) . .
N11 N10 C10A 123.3(4) . .
N10 C10A H10A 109.5 . .
N10 C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
N10 C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C12 N11 N10 116.3(4) . .
C12 N11 Er1 128.6(3) . .
N10 N11 Er1 115.0(2) . .
N11 C12 C13 122.9(4) . .
N11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C18 C13 C14 119.5(4) . .
C18 C13 C12 119.1(4) . .
C14 C13 C12 121.2(4) . .
O14 C14 C15 121.6(4) . .
O14 C14 C13 120.2(4) . .
C15 C14 C13 118.1(4) . .
C14 O14 Er2 130.7(2) . .
C14 O14 Er1 130.2(2) . .
Er2 O14 Er1 99.00(10) . .
C16 C15 C14 120.5(4) . .
C16 C15 C19 118.4(4) . .
C14 C15 C19 120.9(4) . .
C15 C16 C17 122.7(4) . .
C15 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C16 C17 C18 116.6(4) . .
C16 C17 C17A 122.5(4) . .
C18 C17 C17A 120.8(4) . .
C17C C17A C17D 110.1(4) . .
C17C C17A C17B 108.9(4) . .
C17D C17A C17B 108.0(4) . .
C17C C17A C17 109.7(4) . .
C17D C17A C17 111.8(4) . .
C17B C17A C17 108.2(4) . .
C17A C17B H17A 109.5 . .
C17A C17B H17B 109.5 . .
H17A C17B H17B 109.5 . .
C17A C17B H17C 109.5 . .
H17A C17B H17C 109.5 . .
H17B C17B H17C 109.5 . .
C17A C17C H17D 109.5 . .
C17A C17C H17E 109.5 . .
H17D C17C H17E 109.5 . .
C17A C17C H17F 109.5 . .
H17D C17C H17F 109.5 . .
H17E C17C H17F 109.5 . .
C17A C17D H17G 109.5 . .
C17A C17D H17H 109.5 . .
H17G C17D H17H 109.5 . .
C17A C17D H17I 109.5 . .
H17G C17D H17I 109.5 . .
H17H C17D H17I 109.5 . .
C13 C18 C17 122.5(4) . .
C13 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
N20 C19 C15 123.9(4) . .
N20 C19 H19 118.0 . .
C15 C19 H19 118.0 . .
C19 N20 N21 116.5(3) . .
C19 N20 Er2 127.5(3) . .
N21 N20 Er2 116.0(2) . .
C23 N21 N20 113.8(3) . .
C23 N21 C21A 122.3(3) . .
N20 N21 C21A 123.0(3) . .
N21 C21A H21A 109.5 . .
N21 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
N21 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C23 N22 C30 103.4(3) . .
C23 N22 Er2 117.1(3) . .
C30 N22 Er2 133.5(3) . .
N22 C23 N24 114.3(4) . .
N22 C23 N21 124.5(4) . .
N24 C23 N21 121.2(4) . .
C23 N24 C25 106.0(3) . .
C23 N24 H24 127.0 . .
C25 N24 H24 127.0 . .
C30 C25 N24 106.0(3) . .
C30 C25 C26 124.6(4) . .
N24 C25 C26 129.4(4) . .
C27 C26 C25 115.9(4) . .
C27 C26 H26 122.1 . .
C25 C26 H26 122.1 . .
C28 C27 C26 120.9(4) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C29 C28 C27 121.5(4) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C30 C29 C28 119.1(5) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C25 C30 C29 118.0(4) . .
C25 C30 N22 110.3(4) . .
C29 C30 N22 131.7(4) . .
O1A N1A O3A 119.9(6) . .
O1A N1A O2A 121.5(5) . .
O3A N1A O2A 118.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O14 2.312(3) 2_665
Er1 O14 2.312(3) 3_565
Er1 O14 2.312(3) .
Er1 N1 2.471(4) 3_565
Er1 N1 2.471(4) .
Er1 N1 2.471(4) 2_665
Er1 N11 2.654(3) .
Er1 N11 2.654(3) 3_565
Er1 N11 2.654(3) 2_665
Er1 Er2 3.5101(5) .
Er2 O14 2.304(3) .
Er2 O14 2.304(3) 2_665
Er2 O14 2.304(3) 3_565
Er2 N22 2.505(3) 2_665
Er2 N22 2.505(3) 3_565
Er2 N22 2.505(3) .
Er2 N20 2.674(3) 2_665
Er2 N20 2.674(3) .
Er2 N20 2.674(3) 3_565
N1 C2 1.322(6) .
N1 C9 1.405(6) .
C2 N10 1.374(6) .
C2 N3 1.371(6) .
N3 C4 1.378(6) .
N3 H3 0.8800 .
C4 C5 1.402(6) .
C4 C9 1.406(6) .
C5 C6 1.365(7) .
C5 H5 0.9500 .
C6 C7 1.440(8) .
C6 H6 0.9500 .
C7 C8 1.381(7) .
C7 H7 0.9500 .
C8 C9 1.406(7) .
C8 H8 0.9500 .
N10 N11 1.393(5) .
N10 C10A 1.445(6) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
N11 C12 1.295(6) .
C12 C13 1.462(6) .
C12 H12 0.9500 .
C13 C18 1.394(6) .
C13 C14 1.417(6) .
C14 O14 1.330(4) .
C14 C15 1.399(6) .
C15 C16 1.387(6) .
C15 C19 1.458(6) .
C16 C17 1.386(6) .
C16 H16 0.9500 .
C17 C18 1.403(6) .
C17 C17A 1.544(6) .
C17A C17C 1.527(7) .
C17A C17D 1.535(6) .
C17A C17B 1.533(7) .
C17B H17A 0.9800 .
C17B H17B 0.9800 .
C17B H17C 0.9800 .
C17C H17D 0.9800 .
C17C H17E 0.9800 .
C17C H17F 0.9800 .
C17D H17G 0.9800 .
C17D H17H 0.9800 .
C17D H17I 0.9800 .
C18 H18 0.9500 .
C19 N20 1.307(5) .
C19 H19 0.9500 .
N20 N21 1.380(5) .
N21 C23 1.370(6) .
N21 C21A 1.457(5) .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
N22 C23 1.335(5) .
N22 C30 1.396(5) .
C23 N24 1.353(5) .
N24 C25 1.387(5) .
N24 H24 0.8800 .
C25 C30 1.389(6) .
C25 C26 1.401(6) .
C26 C27 1.395(6) .
C26 H26 0.9500 .
C27 C28 1.400(7) .
C27 H27 0.9500 .
C28 C29 1.390(6) .
C28 H28 0.9500 .
C29 C30 1.396(6) .
C29 H29 0.9500 .
N1A O1A 1.215(9) .
N1A O3A 1.238(6) .
N1A O2A 1.274(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O3A 0.88 2.00 2.825(6) 156.4 3_565
C10A H10A O3A 0.98 2.25 3.036(7) 136.7 3_565
C21A H21A O1A 0.98 2.46 3.247(6) 137.2 29
N24 H24 O2A 0.88 1.92 2.775(5) 164.2 29
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
C9 N1 C2 N10 178.9(4)
Er1 N1 C2 N10 -21.4(6)
C9 N1 C2 N3 -3.2(5)
Er1 N1 C2 N3 156.5(3)
N1 C2 N3 C4 1.7(6)
N10 C2 N3 C4 179.6(4)
C2 N3 C4 C5 178.7(5)
C2 N3 C4 C9 0.7(5)
N3 C4 C5 C6 -176.3(5)
C9 C4 C5 C6 1.4(7)
C4 C5 C6 C7 0.5(8)
C5 C6 C7 C8 -0.9(8)
C6 C7 C8 C9 -0.6(8)
C7 C8 C9 C4 2.4(7)
C7 C8 C9 N1 179.9(5)
N3 C4 C9 C8 175.3(4)
C5 C4 C9 C8 -2.9(7)
N3 C4 C9 N1 -2.7(5)
C5 C4 C9 N1 179.1(4)
C2 N1 C9 C8 -174.1(5)
Er1 N1 C9 C8 30.8(8)
C2 N1 C9 C4 3.6(5)
Er1 N1 C9 C4 -151.5(3)
N1 C2 N10 N11 1.4(6)
N3 C2 N10 N11 -176.3(4)
N1 C2 N10 C10A -171.6(5)
N3 C2 N10 C10A 10.8(8)
C2 N10 N11 C12 -161.0(4)
C10A N10 N11 C12 11.9(7)
C2 N10 N11 Er1 17.3(4)
C10A N10 N11 Er1 -169.8(4)
N10 N11 C12 C13 -174.2(4)
Er1 N11 C12 C13 7.8(7)
N11 C12 C13 C18 -161.0(5)
N11 C12 C13 C14 23.9(7)
C18 C13 C14 O14 -179.7(4)
C12 C13 C14 O14 -4.6(6)
C18 C13 C14 C15 1.6(6)
C12 C13 C14 C15 176.7(4)
C15 C14 O14 Er2 -57.1(5)
C13 C14 O14 Er2 124.3(3)
C15 C14 O14 Er1 121.3(4)
C13 C14 O14 Er1 -57.4(5)
O14 C14 C15 C16 -177.7(4)
C13 C14 C15 C16 1.0(6)
O14 C14 C15 C19 -3.5(7)
C13 C14 C15 C19 175.2(4)
C14 C15 C16 C17 -2.7(7)
C19 C15 C16 C17 -177.0(4)
C15 C16 C17 C18 1.5(6)
C15 C16 C17 C17A 177.4(4)
C16 C17 C17A C17C 135.8(5)
C18 C17 C17A C17C -48.5(6)
C16 C17 C17A C17D 13.4(6)
C18 C17 C17A C17D -170.9(4)
C16 C17 C17A C17B -105.5(5)
C18 C17 C17A C17B 70.2(5)
C14 C13 C18 C17 -2.8(7)
C12 C13 C18 C17 -178.0(4)
C16 C17 C18 C13 1.2(7)
C17A C17 C18 C13 -174.7(4)
C16 C15 C19 N20 -163.5(4)
C14 C15 C19 N20 22.1(7)
C15 C19 N20 N21 -174.8(4)
C15 C19 N20 Er2 8.2(6)
C19 N20 N21 C23 -164.9(4)
Er2 N20 N21 C23 12.4(5)
C19 N20 N21 C21A 4.3(6)
Er2 N20 N21 C21A -178.4(4)
C30 N22 C23 N24 -1.1(5)
Er2 N22 C23 N24 155.5(3)
C30 N22 C23 N21 177.9(4)
Er2 N22 C23 N21 -25.5(6)
N20 N21 C23 N22 7.8(7)
C21A N21 C23 N22 -161.5(5)
N20 N21 C23 N24 -173.2(4)
C21A N21 C23 N24 17.5(8)
N22 C23 N24 C25 0.1(5)
N21 C23 N24 C25 -178.9(4)
C23 N24 C25 C30 0.9(5)
C23 N24 C25 C26 -178.6(4)
C30 C25 C26 C27 2.0(7)
N24 C25 C26 C27 -178.5(4)
C25 C26 C27 C28 -0.5(7)
C26 C27 C28 C29 -0.2(7)
C27 C28 C29 C30 -0.5(7)
N24 C25 C30 C29 177.6(4)
C26 C25 C30 C29 -2.8(7)
N24 C25 C30 N22 -1.6(5)
C26 C25 C30 N22 178.0(4)
C28 C29 C30 C25 1.9(7)
C28 C29 C30 N22 -179.0(4)
C23 N22 C30 C25 1.6(5)
Er2 N22 C30 C25 -149.1(3)
C23 N22 C30 C29 -177.5(5)
Er2 N22 C30 C29 31.7(7)
