#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033612.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_7033612
loop_
_publ_author_name
'Luan, Fang'
'Yan, Pengfei'
'Zhu, Jing'
'Liu, Tianqi'
'Zou, Xiaoyan'
'Li, Guangming'
_publ_section_title
;
 A salen-type Dy4 single-molecule magnet with an enhanced energy barrier
 and its analogues.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4053
_journal_paper_doi               10.1039/c4dt02607a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C88 H100 Er4 N10 O24, 0.66(O6), 2(N O3) '
_chemical_formula_sum            'C88 H100 Er4 N12 O33.96'
_chemical_formula_weight         2538.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.232(5)
_cell_angle_beta                 104.018(5)
_cell_angle_gamma                107.831(5)
_cell_formula_units_Z            1
_cell_length_a                   14.4223(9)
_cell_length_b                   14.5202(9)
_cell_length_c                   14.6662(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2500.2(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18793
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1255.7
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8805
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+4.3898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                6958
_reflns_number_total             8805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02607a2.cif
_cod_data_source_block           74-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033609--7033612.cif.
;
_cod_original_sg_symbol_Hall     ' -P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C88 H100 Er4 N12 O33.96 '
_cod_database_code               7033612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.1044(5) 0.1096(5) 0.2721(5) 0.0345(15) Uani 1 1 d .
C2 C 0.0119(5) 0.0836(5) 0.1888(5) 0.0373(15) Uani 1 1 d .
C3 C -0.0365(5) -0.0135(5) 0.0952(5) 0.0419(16) Uani 1 1 d .
H3 H -0.0988 -0.0296 0.0425 0.050 Uiso 1 1 calc R
C4 C 0.0078(6) -0.0880(5) 0.0790(5) 0.0447(17) Uani 1 1 d .
H4 H -0.0243 -0.1530 0.0152 0.054 Uiso 1 1 calc R
C5 C 0.0989(6) -0.0650(5) 0.1575(5) 0.0449(17) Uani 1 1 d .
H5 H 0.1286 -0.1145 0.1463 0.054 Uiso 1 1 calc R
C6 C 0.1480(5) 0.0330(5) 0.2550(5) 0.0378(15) Uani 1 1 d .
C7 C 0.2395(5) 0.0517(5) 0.3373(5) 0.0401(16) Uani 1 1 d .
H7 H 0.2633 -0.0026 0.3258 0.048 Uiso 1 1 calc R
C8 C 0.3852(5) 0.1652(6) 0.5152(5) 0.0414(16) Uani 1 1 d .
H8 H 0.3704 0.1032 0.5306 0.050 Uiso 1 1 calc R
C9 C 0.4811(5) 0.1828(7) 0.4857(6) 0.057(2) Uani 1 1 d .
H9A H 0.4669 0.1166 0.4242 0.069 Uiso 1 1 calc R
H9B H 0.4944 0.2419 0.4670 0.069 Uiso 1 1 calc R
C10 C 0.5768(6) 0.2111(8) 0.5777(7) 0.076(3) Uani 1 1 d .
H10A H 0.6378 0.2238 0.5589 0.091 Uiso 1 1 calc R
H10B H 0.5650 0.1499 0.5931 0.091 Uiso 1 1 calc R
C11 C 0.5996(6) 0.3133(7) 0.6768(6) 0.066(2) Uani 1 1 d .
H11A H 0.6602 0.3284 0.7359 0.080 Uiso 1 1 calc R
H11B H 0.6171 0.3759 0.6634 0.080 Uiso 1 1 calc R
C12 C 0.5041(6) 0.2975(7) 0.7061(6) 0.060(2) Uani 1 1 d .
H12A H 0.5187 0.3647 0.7666 0.072 Uiso 1 1 calc R
H12B H 0.4913 0.2399 0.7268 0.072 Uiso 1 1 calc R
C13 C 0.4057(5) 0.2669(5) 0.6130(5) 0.0401(16) Uani 1 1 d .
H13 H 0.4157 0.3282 0.5967 0.048 Uiso 1 1 calc R
C14 C 0.2576(5) 0.2962(5) 0.6332(5) 0.0360(15) Uani 1 1 d .
H14 H 0.2779 0.3474 0.6094 0.043 Uiso 1 1 calc R
C15 C 0.1658(5) 0.2810(5) 0.6617(5) 0.0322(14) Uani 1 1 d .
C16 C 0.1478(5) 0.2224(5) 0.7188(5) 0.0400(16) Uani 1 1 d .
H16 H 0.1937 0.1925 0.7363 0.048 Uiso 1 1 calc R
C17 C 0.0637(6) 0.2085(6) 0.7491(5) 0.0465(17) Uani 1 1 d .
H17 H 0.0522 0.1684 0.7856 0.056 Uiso 1 1 calc R
C18 C -0.0050(5) 0.2549(5) 0.7249(5) 0.0422(16) Uani 1 1 d .
H18 H -0.0618 0.2461 0.7456 0.051 Uiso 1 1 calc R
C19 C 0.0124(5) 0.3129(5) 0.6707(5) 0.0321(14) Uani 1 1 d .
C20 C 0.0970(5) 0.3250(5) 0.6344(4) 0.0299(13) Uani 1 1 d .
C21 C -0.1226(5) 0.1407(6) 0.1356(5) 0.0495(19) Uani 1 1 d .
H21A H -0.1167 0.1276 0.0687 0.074 Uiso 1 1 calc R
H21B H -0.1392 0.2021 0.1604 0.074 Uiso 1 1 calc R
H21C H -0.1781 0.0767 0.1262 0.074 Uiso 1 1 calc R
C22 C -0.1460(5) 0.3388(6) 0.6561(6) 0.0511(19) Uani 1 1 d .
H22A H -0.1881 0.2609 0.6138 0.077 Uiso 1 1 calc R
H22B H -0.1822 0.3760 0.6312 0.077 Uiso 1 1 calc R
H22C H -0.1348 0.3600 0.7294 0.077 Uiso 1 1 calc R
C23 C 0.0532(5) 0.3887(5) 0.1962(4) 0.0319(14) Uani 1 1 d .
C24 C -0.0083(5) 0.3944(5) 0.1098(5) 0.0388(16) Uani 1 1 d .
C25 C 0.0270(6) 0.3913(5) 0.0281(5) 0.0461(18) Uani 1 1 d .
H25 H -0.0137 0.3940 -0.0298 0.055 Uiso 1 1 calc R
C26 C 0.1199(6) 0.3844(6) 0.0323(6) 0.055(2) Uani 1 1 d .
H26 H 0.1430 0.3851 -0.0215 0.066 Uiso 1 1 calc R
C27 C 0.1797(6) 0.3764(6) 0.1148(5) 0.0479(18) Uani 1 1 d .
H27 H 0.2434 0.3727 0.1174 0.058 Uiso 1 1 calc R
C28 C 0.1451(5) 0.3738(5) 0.1937(5) 0.0385(15) Uani 1 1 d .
C29 C -0.1123(5) 0.3921(5) 0.0964(5) 0.0409(16) Uani 1 1 d .
H29 H -0.1566 0.3718 0.0278 0.049 Uiso 1 1 calc R
C30 C -0.2653(5) 0.3889(6) 0.1275(5) 0.0440(17) Uani 1 1 d .
H30 H -0.3029 0.3107 0.0755 0.053 Uiso 1 1 calc R
C31 C -0.2951(6) 0.4493(6) 0.0688(6) 0.0524(19) Uani 1 1 d .
H31A H -0.2760 0.4316 0.0077 0.063 Uiso 1 1 calc R
H31B H -0.2555 0.5278 0.1156 0.063 Uiso 1 1 calc R
C32 C -0.4139(6) 0.4184(7) 0.0312(6) 0.067(2) Uani 1 1 d .
H32A H -0.4282 0.4668 0.0044 0.081 Uiso 1 1 calc R
H32B H -0.4523 0.3440 -0.0273 0.081 Uiso 1 1 calc R
C33 C -0.4546(6) 0.4252(7) 0.1168(6) 0.063(2) Uani 1 1 d .
H33A H -0.5314 0.3949 0.0854 0.076 Uiso 1 1 calc R
H33B H -0.4275 0.5017 0.1682 0.076 Uiso 1 1 calc R
C34 C -0.4226(5) 0.3637(6) 0.1747(5) 0.0497(19) Uani 1 1 d .
H34A H -0.4450 0.3765 0.2336 0.060 Uiso 1 1 calc R
H34B H -0.4578 0.2855 0.1261 0.060 Uiso 1 1 calc R
C35 C -0.3041(5) 0.4023(6) 0.2161(5) 0.0413(16) Uani 1 1 d .
H35 H -0.2727 0.4814 0.2638 0.050 Uiso 1 1 calc R
C36 C -0.3113(5) 0.2729(5) 0.2822(5) 0.0397(16) Uani 1 1 d .
H36 H -0.3844 0.2485 0.2526 0.048 Uiso 1 1 calc R
C37 C -0.2737(5) 0.2116(5) 0.3296(5) 0.0339(14) Uani 1 1 d .
C38 C -0.3505(6) 0.1273(6) 0.3321(6) 0.0527(19) Uani 1 1 d .
H38 H -0.4202 0.1186 0.3115 0.063 Uiso 1 1 calc R
C39 C -0.3259(6) 0.0571(7) 0.3641(7) 0.065(2) Uani 1 1 d .
H39 H -0.3778 0.0031 0.3676 0.078 Uiso 1 1 calc R
C40 C -0.2229(6) 0.0673(6) 0.3915(6) 0.0538(19) Uani 1 1 d .
H40 H -0.2059 0.0187 0.4114 0.065 Uiso 1 1 calc R
C41 C -0.1455(5) 0.1494(5) 0.3891(5) 0.0374(15) Uani 1 1 d .
C42 C -0.1678(5) 0.2263(5) 0.3619(4) 0.0295(13) Uani 1 1 d .
C43 C 0.2919(6) 0.3492(7) 0.2853(6) 0.064(2) Uani 1 1 d .
H43A H 0.2777 0.2842 0.2238 0.096 Uiso 1 1 calc R
H43B H 0.3206 0.3441 0.3486 0.096 Uiso 1 1 calc R
H43C H 0.3422 0.4122 0.2877 0.096 Uiso 1 1 calc R
C44 C -0.0190(6) 0.0812(5) 0.4297(6) 0.0484(18) Uani 1 1 d .
H44A H -0.0330 0.0801 0.4902 0.073 Uiso 1 1 calc R
H44B H 0.0543 0.0973 0.4437 0.073 Uiso 1 1 calc R
H44C H -0.0633 0.0108 0.3680 0.073 Uiso 1 1 calc R
Er1 Er 0.08445(2) 0.33023(2) 0.39809(2) 0.02951(9) Uani 1 1 d .
Er2 Er -0.06677(2) 0.46855(2) 0.359585(19) 0.02487(9) Uani 1 1 d .
N1 N 0.3112(4) 0.2410(5) 0.6400(4) 0.0427(14) Uani 1 1 d .
N2 N 0.2903(4) 0.1412(4) 0.4270(4) 0.0385(13) Uani 1 1 d D
H21 H 0.2550 0.1836 0.4356 0.046 Uiso 1 1 d RD
N3 N -0.1502(4) 0.4150(4) 0.1682(4) 0.0339(12) Uani 1 1 d .
N4 N -0.2552(4) 0.3558(4) 0.2771(4) 0.0338(12) Uani 1 1 d .
N5 N 0.3338(5) 0.5302(5) 0.5202(4) 0.0460(14) Uani 1 1 d .
N6 N 0.6805(9) 0.1570(9) 0.8132(9) 0.119(4) Uani 1 1 d .
O1 O 0.1479(3) 0.2027(3) 0.3615(3) 0.0376(11) Uani 1 1 d .
O2 O -0.0238(3) 0.1641(3) 0.2124(3) 0.0407(11) Uani 1 1 d .
O3 O 0.1065(3) 0.3820(3) 0.5797(3) 0.0288(9) Uani 1 1 d .
O4 O -0.0458(3) 0.3679(3) 0.6471(3) 0.0344(10) Uani 1 1 d .
O5 O 0.0270(3) 0.3920(3) 0.2777(3) 0.0317(9) Uani 1 1 d .
O6 O 0.1940(4) 0.3600(4) 0.2786(3) 0.0455(12) Uani 1 1 d .
O7 O -0.0894(3) 0.3044(3) 0.3632(3) 0.0283(9) Uani 1 1 d .
O8 O -0.0414(3) 0.1643(3) 0.4107(3) 0.0355(10) Uani 1 1 d .
O9 O 0.2690(3) 0.4361(4) 0.5010(3) 0.0404(11) Uani 1 1 d .
O10 O 0.2996(4) 0.5886(4) 0.4931(4) 0.0586(14) Uani 1 1 d .
O11 O 0.4287(4) 0.5613(5) 0.5683(5) 0.0835(19) Uani 1 1 d .
O12 O 0.0902(3) 0.5049(3) 0.4847(3) 0.0254(9) Uani 1 1 d D
H121 H 0.1517 0.5441 0.4925 0.031 Uiso 1 1 d RD
O13 O 0.7574(9) 0.2065(9) 0.8013(9) 0.159(4) Uani 1 1 d .
O14 O 0.6618(12) 0.1968(13) 0.8801(10) 0.322(12) Uani 1 1 d .
O15 O 0.6191(8) 0.0681(8) 0.7454(9) 0.189(5) Uani 1 1 d .
O16A O 0.3896(18) 0.0510(19) 0.0808(18) 0.112(7) Uiso 0.33 1 d P
O17A O 0.313(2) 0.152(2) -0.111(2) 0.134(9) Uiso 0.33 1 d P
O17B O 0.305(2) 0.164(2) 0.038(2) 0.141(9) Uiso 0.33 1 d P
O16B O 0.355(2) 0.099(2) 0.015(2) 0.137(9) Uiso 0.33 1 d P
O17C O 0.373(2) 0.102(2) -0.079(2) 0.137(9) Uiso 0.33 1 d P
O16C O 0.357(2) 0.098(2) 0.146(2) 0.137(9) Uiso 0.33 1 d P
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'
Er Er -0.2586 4.9576 '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'
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 C1 C2 120.4(5) . .
O1 C1 C6 122.2(6) . .
C2 C1 C6 117.4(5) . .
C3 C2 O2 125.0(6) . .
C3 C2 C1 121.9(6) . .
O2 C2 C1 113.1(5) . .
C2 C3 C4 120.1(6) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.8(6) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.7(6) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 120.0(6) . .
C5 C6 C7 119.3(6) . .
C1 C6 C7 120.7(5) . .
N2 C7 C6 122.4(6) . .
N2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
N2 C8 C13 107.6(5) . .
N2 C8 C9 111.1(6) . .
C13 C8 C9 111.0(6) . .
N2 C8 H8 109.0 . .
C13 C8 H8 109.0 . .
C9 C8 H8 109.0 . .
C10 C9 C8 110.0(6) . .
C10 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 111.0(7) . .
C9 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
C9 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 C11 C10 110.7(7) . .
C12 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 C13 111.1(6) . .
C11 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
N1 C13 C12 110.0(6) . .
N1 C13 C8 107.7(5) . .
C12 C13 C8 110.2(5) . .
N1 C13 H13 109.6 . .
C12 C13 H13 109.6 . .
C8 C13 H13 109.6 . .
N1 C14 C15 122.0(6) . .
N1 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C20 C15 C16 119.8(6) . .
C20 C15 C14 120.8(6) . .
C16 C15 C14 119.4(5) . .
C17 C16 C15 121.0(6) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.1(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.3(6) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 O4 125.0(5) . .
C18 C19 C20 121.9(6) . .
O4 C19 C20 113.1(5) . .
O3 C20 C15 124.6(5) . .
O3 C20 C19 117.5(5) . .
C15 C20 C19 117.8(5) . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 C24 123.3(5) . .
O5 C23 C28 118.4(5) . .
C24 C23 C28 118.2(5) . .
C25 C24 C23 118.8(6) . .
C25 C24 C29 118.4(6) . .
C23 C24 C29 122.4(6) . .
C26 C25 C24 121.1(6) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C25 C26 C27 120.8(7) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 119.8(7) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C27 C28 O6 126.2(6) . .
C27 C28 C23 121.0(6) . .
O6 C28 C23 112.8(5) . .
N3 C29 C24 127.6(6) . .
N3 C29 H29 116.2 . .
C24 C29 H29 116.2 . .
N3 C30 C35 110.1(5) . .
N3 C30 C31 115.0(6) . .
C35 C30 C31 112.3(6) . .
N3 C30 H30 106.3 . .
C35 C30 H30 106.3 . .
C31 C30 H30 106.3 . .
C30 C31 C32 111.2(6) . .
C30 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C30 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
C33 C32 C31 113.4(6) . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C31 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C32 C33 C34 112.9(6) . .
C32 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
C32 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C35 C34 C33 110.2(6) . .
C35 C34 H34A 109.6 . .
C33 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C33 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
N4 C35 C34 119.5(6) . .
N4 C35 C30 106.5(5) . .
C34 C35 C30 111.3(5) . .
N4 C35 H35 106.2 . .
C34 C35 H35 106.2 . .
C30 C35 H35 106.2 . .
N4 C36 C37 127.2(6) . .
N4 C36 H36 116.4 . .
C37 C36 H36 116.4 . .
C38 C37 C42 119.6(6) . .
C38 C37 C36 116.8(6) . .
C42 C37 C36 123.3(6) . .
C39 C38 C37 121.7(7) . .
C39 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C38 C39 C40 119.4(7) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C41 C40 C39 120.2(7) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C40 C41 O8 124.9(6) . .
C40 C41 C42 121.4(6) . .
O8 C41 C42 113.7(6) . .
O7 C42 C37 124.0(5) . .
O7 C42 C41 118.3(5) . .
C37 C42 C41 117.6(6) . .
O6 C43 H43A 109.5 . .
O6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O1 Er1 O7 128.68(14) . .
O1 Er1 O5 123.41(13) . .
O7 Er1 O5 68.52(14) . .
O1 Er1 O12 156.84(14) . .
O7 Er1 O12 73.24(13) . .
O5 Er1 O12 67.82(12) . .
O1 Er1 O9 77.28(15) . .
O7 Er1 O9 151.31(14) . .
O5 Er1 O9 109.98(15) . .
O12 Er1 O9 79.75(14) . .
O1 Er1 O3 102.53(14) . .
O7 Er1 O3 86.59(13) . .
O5 Er1 O3 133.91(12) . .
O12 Er1 O3 68.09(12) . .
O9 Er1 O3 74.33(14) . .
O1 Er1 O2 65.52(13) . .
O7 Er1 O2 75.16(13) . .
O5 Er1 O2 71.73(13) . .
O12 Er1 O2 135.39(12) . .
O9 Er1 O2 132.80(14) . .
O3 Er1 O2 139.74(14) . .
O1 Er1 O8 73.14(14) . .
O7 Er1 O8 62.99(13) . .
O5 Er1 O8 123.81(13) . .
O12 Er1 O8 119.60(12) . .
O9 Er1 O8 126.20(14) . .
O3 Er1 O8 69.74(13) . .
O2 Er1 O8 69.99(14) . .
O1 Er1 O6 72.15(15) . .
O7 Er1 O6 126.99(13) . .
O5 Er1 O6 61.41(13) . .
O12 Er1 O6 101.64(13) . .
O9 Er1 O6 67.61(14) . .
O3 Er1 O6 141.84(14) . .
O2 Er1 O6 73.87(14) . .
O8 Er1 O6 137.56(13) . .
O1 Er1 Er2 159.88(10) . .
O7 Er1 Er2 41.83(9) . .
O5 Er1 Er2 41.01(9) . .
O12 Er1 Er2 41.46(9) . .
O9 Er1 Er2 117.61(11) . .
O3 Er1 Er2 94.93(9) . .
O2 Er1 Er2 94.64(9) . .
O8 Er1 Er2 104.31(9) . .
O6 Er1 Er2 100.01(9) . .
O1 Er1 Er2 137.64(10) . 2_566
O7 Er1 Er2 69.54(9) . 2_566
O5 Er1 Er2 98.42(8) . 2_566
O12 Er1 Er2 34.36(9) . 2_566
O9 Er1 Er2 82.74(10) . 2_566
O3 Er1 Er2 35.53(9) . 2_566
O2 Er1 Er2 144.46(10) . 2_566
O8 Er1 Er2 90.02(9) . 2_566
O6 Er1 Er2 132.34(10) . 2_566
Er2 Er1 Er2 61.209(9) . 2_566
O5 Er2 O12 134.02(13) . 2_566
O5 Er2 O12 69.52(13) . .
O12 Er2 O12 72.24(14) 2_566 .
O5 Er2 O7 69.20(13) . .
O12 Er2 O7 76.46(13) 2_566 .
O12 Er2 O7 73.83(13) . .
O5 Er2 O3 147.49(14) . 2_566
O12 Er2 O3 70.11(13) 2_566 2_566
O12 Er2 O3 109.27(13) . 2_566
O7 Er2 O3 143.02(13) . 2_566
O5 Er2 N4 114.05(15) . .
O12 Er2 N4 83.72(15) 2_566 .
O12 Er2 N4 143.73(16) . .
O7 Er2 N4 74.40(15) . .
O3 Er2 N4 86.49(15) 2_566 .
O5 Er2 N3 73.41(15) . .
O12 Er2 N3 146.77(15) 2_566 .
O12 Er2 N3 140.68(14) . .
O7 Er2 N3 104.80(15) . .
O3 Er2 N3 95.03(14) 2_566 .
N4 Er2 N3 65.35(17) . .
O5 Er2 O4 82.53(13) . 2_566
O12 Er2 O4 117.73(13) 2_566 2_566
O12 Er2 O4 83.87(13) . 2_566
O7 Er2 O4 148.59(13) . 2_566
O3 Er2 O4 65.27(13) 2_566 2_566
N4 Er2 O4 132.03(15) . 2_566
N3 Er2 O4 78.78(15) . 2_566
O5 Er2 Er1 42.21(9) . .
O12 Er2 Er1 91.91(9) 2_566 .
O12 Er2 Er1 42.47(9) . .
O7 Er2 Er1 41.51(9) . .
O3 Er2 Er1 151.37(9) 2_566 .
N4 Er2 Er1 114.33(12) . .
N3 Er2 Er1 111.17(11) . .
O4 Er2 Er1 107.59(9) 2_566 .
O5 Er2 Er2 102.27(9) . 2_566
O12 Er2 Er2 36.18(9) 2_566 2_566
O12 Er2 Er2 36.05(9) . 2_566
O7 Er2 Er2 71.50(9) . 2_566
O3 Er2 Er2 89.68(9) 2_566 2_566
N4 Er2 Er2 115.61(12) . 2_566
N3 Er2 Er2 175.26(11) . 2_566
O4 Er2 Er2 102.79(9) 2_566 2_566
Er1 Er2 Er2 64.108(9) . 2_566
O5 Er2 Er1 151.50(10) . 2_566
O12 Er2 Er1 35.26(9) 2_566 2_566
O12 Er2 Er1 83.19(8) . 2_566
O7 Er2 Er1 111.71(9) . 2_566
O3 Er2 Er1 36.72(9) 2_566 2_566
N4 Er2 Er1 92.71(11) . 2_566
N3 Er2 Er1 130.03(11) . 2_566
O4 Er2 Er1 86.65(9) 2_566 2_566
Er1 Er2 Er1 118.791(9) . 2_566
Er2 Er2 Er1 54.682(8) 2_566 2_566
C14 N1 C13 117.1(6) . .
C7 N2 C8 124.9(5) . .
C7 N2 H21 112.3 . .
C8 N2 H21 122.0 . .
C29 N3 C30 115.2(5) . .
C29 N3 Er2 128.7(4) . .
C30 N3 Er2 115.3(4) . .
C36 N4 C35 121.3(5) . .
C36 N4 Er2 131.0(4) . .
C35 N4 Er2 107.6(4) . .
O11 N5 O10 121.8(7) . .
O11 N5 O9 118.5(6) . .
O10 N5 O9 119.7(6) . .
O14 N6 O15 119.0(16) . .
O14 N6 O13 121.3(14) . .
O15 N6 O13 119.2(13) . .
C1 O1 Er1 125.3(4) . .
C2 O2 C21 117.0(5) . .
C2 O2 Er1 115.7(3) . .
C21 O2 Er1 127.0(3) . .
C20 O3 Er2 114.1(3) . 2_566
C20 O3 Er1 132.7(3) . .
Er2 O3 Er1 107.75(15) 2_566 .
C19 O4 C22 116.6(5) . .
C19 O4 Er2 110.8(3) . 2_566
C22 O4 Er2 130.7(4) . 2_566
C23 O5 Er2 135.0(3) . .
C23 O5 Er1 128.0(3) . .
Er2 O5 Er1 96.78(13) . .
C28 O6 C43 116.6(5) . .
C28 O6 Er1 116.2(4) . .
C43 O6 Er1 126.7(4) . .
C42 O7 Er1 128.5(3) . .
C42 O7 Er2 134.2(3) . .
Er1 O7 Er2 96.66(14) . .
C41 O8 C44 114.7(5) . .
C41 O8 Er1 116.4(3) . .
C44 O8 Er1 128.7(4) . .
N5 O9 Er1 132.4(4) . .
Er2 O12 Er2 107.76(14) 2_566 .
Er2 O12 Er1 110.38(15) 2_566 .
Er2 O12 Er1 96.07(13) . .
Er2 O12 H121 115.3 2_566 .
Er2 O12 H121 125.1 . .
Er1 O12 H121 99.1 . .
O16C O16A O16B 90(2) . .
O17B O16B O16A 123(3) . .
O17B O16B O17C 105(3) . .
O16A O16B O17C 132(3) . .
O17A O17C O16B 104(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.319(7) .
C1 C2 1.407(8) .
C1 C6 1.413(8) .
C2 C3 1.376(8) .
C2 O2 1.383(7) .
C3 C4 1.394(9) .
C3 H3 0.9300 .
C4 C5 1.372(9) .
C4 H4 0.9300 .
C5 C6 1.411(8) .
C5 H5 0.9300 .
C6 C7 1.429(9) .
C7 N2 1.292(8) .
C7 H7 0.9300 .
C8 N2 1.480(8) .
C8 C13 1.523(9) .
C8 C9 1.523(9) .
C8 H8 0.9800 .
C9 C10 1.498(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.527(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.516(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.521(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N1 1.488(8) .
C13 H13 0.9800 .
C14 N1 1.284(7) .
C14 C15 1.461(8) .
C14 H14 0.9300 .
C15 C20 1.391(8) .
C15 C16 1.407(8) .
C16 C17 1.373(9) .
C16 H16 0.9300 .
C17 C18 1.405(9) .
C17 H17 0.9300 .
C18 C19 1.362(8) .
C18 H18 0.9300 .
C19 O4 1.389(7) .
C19 C20 1.433(8) .
C20 O3 1.345(7) .
C21 O2 1.437(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O4 1.429(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.328(6) .
C23 C24 1.405(8) .
C23 C28 1.412(8) .
C24 C25 1.402(8) .
C24 C29 1.453(9) .
C25 C26 1.362(10) .
C25 H25 0.9300 .
C26 C27 1.371(10) .
C26 H26 0.9300 .
C27 C28 1.374(9) .
C27 H27 0.9300 .
C28 O6 1.391(7) .
C29 N3 1.287(7) .
C29 H29 0.9300 .
C30 N3 1.492(8) .
C30 C35 1.508(9) .
C30 C31 1.514(9) .
C30 H30 0.9800 .
C31 C32 1.528(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.493(10) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.530(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.507(9) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4 1.476(8) .
C35 H35 0.9800 .
C36 N4 1.268(8) .
C36 C37 1.459(9) .
C36 H36 0.9300 .
C37 C38 1.397(9) .
C37 C42 1.406(8) .
C38 C39 1.367(10) .
C38 H38 0.9300 .
C39 C40 1.387(10) .
C39 H39 0.9300 .
C40 C41 1.378(9) .
C40 H40 0.9300 .
C41 O8 1.387(7) .
C41 C42 1.411(8) .
C42 O7 1.324(7) .
C43 O6 1.452(8) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 O8 1.441(7) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Er1 O1 2.260(4) .
Er1 O7 2.313(4) .
Er1 O5 2.346(4) .
Er1 O12 2.354(3) .
Er1 O9 2.364(4) .
Er1 O3 2.399(4) .
Er1 O2 2.559(4) .
Er1 O8 2.635(4) .
Er1 O6 2.687(4) .
Er1 Er2 3.4665(4) .
Er1 Er2 3.8220(4) 2_566
Er2 O5 2.291(4) .
Er2 O12 2.301(3) 2_566
Er2 O12 2.308(4) .
Er2 O7 2.327(4) .
Er2 O3 2.332(4) 2_566
Er2 N4 2.403(5) .
Er2 N3 2.478(5) .
Er2 O4 2.484(4) 2_566
Er2 Er2 3.7232(6) 2_566
Er2 Er1 3.8220(4) 2_566
N2 H21 0.9050 .
N5 O11 1.224(7) .
N5 O10 1.235(7) .
N5 O9 1.277(7) .
N6 O14 1.087(12) .
N6 O15 1.176(11) .
N6 O13 1.214(13) .
O3 Er2 2.332(4) 2_566
O4 Er2 2.484(4) 2_566
O12 Er2 2.301(3) 2_566
O12 H121 0.8467 .
O16A O16C 1.24(3) .
O16A O16B 1.46(3) .
O17A O17C 1.40(3) .
O17B O16B 1.36(3) .
O16B O17C 1.47(3) .
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
N2 H21 O1 0.90 1.82 2.594(6) 141.9
O12 H121 O10 0.85 2.03 2.842(6) 161.0
O12 H121 N5 0.85 2.64 3.306(7) 136.5
