#------------------------------------------------------------------------------
#$Date: 2020-10-07 03:57:21 +0200 (Wed 07 de Oct de 2020) $
#$Revision: 258210 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/13/7241353.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_7241353
loop_
_publ_author_name
'Liu, Shan-Shan'
'Liu, Bin'
'Ding, Man-Man'
'Meng, Yin-Shan'
'Jing, Jia-Hui'
'Zhang, Yi-Quan'
'Wang, Xincheng'
'Lin, Shijing'
_publ_section_title
;
 Substituent effects of auxiliary ligand in mononuclear dibenzoylmethane
 DyIII/ErIII complexes: Single-molecule magnetic behavior and luminescence
 properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01147A
_journal_year                    2020
_chemical_formula_sum            'C57 H45 Er N2 O6'
_chemical_formula_weight         1021.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-28 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.710(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4741(11)
_cell_length_b                   23.658(2)
_cell_length_c                   16.9381(15)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.969
_cell_measurement_theta_min      2.217
_cell_volume                     4927.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25301
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0536
_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5067
_reflns_number_total             8654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01147a2.cif
_cod_data_source_block           190613a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4927.0(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7241353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.71110(2) 0.191585(11) 0.087321(17) 0.05338(12) Uani 1 1 d . . .
N1 N 0.8965(4) 0.22387(18) 0.1657(3) 0.0526(13) Uani 1 1 d . . .
N2 N 0.7151(5) 0.2255(2) 0.2305(3) 0.0633(15) Uani 1 1 d . . .
O1 O 0.8306(3) 0.15129(16) 0.0145(3) 0.0600(12) Uani 1 1 d . . .
O2 O 0.6083(4) 0.16706(19) -0.0353(3) 0.0682(12) Uani 1 1 d . . .
O3 O 0.7689(3) 0.27095(16) 0.0245(2) 0.0618(12) Uani 1 1 d . . .
O4 O 0.5736(3) 0.25950(16) 0.0807(2) 0.0625(12) Uani 1 1 d . . .
O5 O 0.5715(3) 0.13921(17) 0.1243(3) 0.0684(13) Uani 1 1 d . . .
O6 O 0.7909(3) 0.11783(16) 0.1671(3) 0.0622(12) Uani 1 1 d . . .
C1 C 0.8278(6) 0.1277(3) -0.0535(4) 0.0658(19) Uani 1 1 d . . .
C2 C 0.7289(7) 0.1218(3) -0.1084(4) 0.087(2) Uani 1 1 d . . .
H2 H 0.7328 0.1037 -0.1566 0.104 Uiso 1 1 calc R . .
C3 C 0.6255(6) 0.1406(3) -0.0970(5) 0.0657(19) Uani 1 1 d . . .
C4 C 0.9303(6) 0.1022(3) -0.0727(5) 0.0640(19) Uani 1 1 d . . .
C5 C 1.0053(7) 0.0812(3) -0.0115(5) 0.086(2) Uani 1 1 d . . .
H5 H 0.9948 0.0856 0.0412 0.103 Uiso 1 1 calc R . .
C6 C 1.0964(8) 0.0537(3) -0.0277(6) 0.104(3) Uani 1 1 d . . .
H6 H 1.1473 0.0402 0.0145 0.125 Uiso 1 1 calc R . .
C7 C 1.1134(8) 0.0459(4) -0.1039(7) 0.112(3) Uani 1 1 d . . .
H7 H 1.1737 0.0258 -0.1140 0.135 Uiso 1 1 calc R . .
C8 C 1.0395(8) 0.0683(4) -0.1670(6) 0.115(3) Uani 1 1 d . . .
H8 H 1.0518 0.0648 -0.2195 0.138 Uiso 1 1 calc R . .
C9 C 0.9484(7) 0.0954(3) -0.1510(5) 0.097(3) Uani 1 1 d . . .
H9 H 0.8979 0.1095 -0.1932 0.116 Uiso 1 1 calc R . .
C10 C 0.5315(6) 0.1291(3) -0.1643(5) 0.0651(19) Uani 1 1 d . . .
C11 C 0.4298(7) 0.1232(3) -0.1433(5) 0.083(2) Uani 1 1 d . . .
H11 H 0.4217 0.1245 -0.0898 0.099 Uiso 1 1 calc R . .
C12 C 0.3381(7) 0.1150(3) -0.2038(7) 0.100(3) Uani 1 1 d . . .
H12 H 0.2696 0.1097 -0.1903 0.120 Uiso 1 1 calc R . .
C13 C 0.3512(9) 0.1151(3) -0.2835(6) 0.098(3) Uani 1 1 d . . .
H13 H 0.2904 0.1114 -0.3233 0.118 Uiso 1 1 calc R . .
C14 C 0.4513(8) 0.1206(3) -0.3048(5) 0.093(3) Uani 1 1 d . . .
H14 H 0.4599 0.1199 -0.3583 0.112 Uiso 1 1 calc R . .
C15 C 0.5399(6) 0.1271(3) -0.2440(5) 0.079(2) Uani 1 1 d . . .
H15 H 0.6086 0.1302 -0.2580 0.095 Uiso 1 1 calc R . .
C16 C 0.7347(5) 0.3211(2) 0.0064(3) 0.0511(16) Uani 1 1 d . . .
C17 C 0.6293(5) 0.3393(2) 0.0120(4) 0.0552(17) Uani 1 1 d . . .
H17 H 0.6071 0.3743 -0.0100 0.066 Uiso 1 1 calc R . .
C18 C 0.5547(5) 0.3082(3) 0.0486(3) 0.0516(15) Uani 1 1 d . . .
C19 C 0.8138(5) 0.3605(3) -0.0226(4) 0.0516(16) Uani 1 1 d . . .
C20 C 0.9054(6) 0.3390(3) -0.0487(4) 0.0632(18) Uani 1 1 d . . .
H20 H 0.9165 0.3001 -0.0475 0.076 Uiso 1 1 calc R . .
C21 C 0.9805(6) 0.3733(3) -0.0763(4) 0.076(2) Uani 1 1 d . . .
H21 H 1.0400 0.3576 -0.0948 0.092 Uiso 1 1 calc R . .
C22 C 0.9664(7) 0.4311(4) -0.0761(5) 0.086(2) Uani 1 1 d . . .
H22 H 1.0170 0.4545 -0.0942 0.104 Uiso 1 1 calc R . .
C23 C 0.8774(7) 0.4546(3) -0.0492(5) 0.087(2) Uani 1 1 d . . .
H23 H 0.8690 0.4936 -0.0482 0.105 Uiso 1 1 calc R . .
C24 C 0.8003(5) 0.4194(3) -0.0236(4) 0.0683(19) Uani 1 1 d . . .
H24 H 0.7395 0.4351 -0.0071 0.082 Uiso 1 1 calc R . .
C25 C 0.4446(5) 0.3344(2) 0.0532(4) 0.0524(16) Uani 1 1 d . . .
C26 C 0.3992(6) 0.3235(3) 0.1205(5) 0.079(2) Uani 1 1 d . . .
H26 H 0.4358 0.3006 0.1609 0.095 Uiso 1 1 calc R . .
C27 C 0.2953(6) 0.3474(3) 0.1283(5) 0.091(2) Uani 1 1 d . . .
H27 H 0.2656 0.3415 0.1744 0.109 Uiso 1 1 calc R . .
C28 C 0.2413(6) 0.3790(3) 0.0663(6) 0.085(2) Uani 1 1 d . . .
H28 H 0.1729 0.3934 0.0697 0.101 Uiso 1 1 calc R . .
C29 C 0.2863(6) 0.3899(3) -0.0007(5) 0.075(2) Uani 1 1 d . . .
H29 H 0.2488 0.4118 -0.0420 0.090 Uiso 1 1 calc R . .
C30 C 0.3892(6) 0.3679(3) -0.0066(4) 0.0676(19) Uani 1 1 d . . .
H30 H 0.4203 0.3761 -0.0515 0.081 Uiso 1 1 calc R . .
C31 C 0.5638(6) 0.1008(3) 0.1774(4) 0.0648(19) Uani 1 1 d . . .
C32 C 0.6533(6) 0.0752(3) 0.2267(4) 0.070(2) Uani 1 1 d . . .
H32 H 0.6396 0.0504 0.2664 0.084 Uiso 1 1 calc R . .
C33 C 0.7633(6) 0.0854(2) 0.2186(4) 0.0595(18) Uani 1 1 d . . .
C34 C 0.4492(6) 0.0824(3) 0.1829(4) 0.0644(19) Uani 1 1 d . . .
C35 C 0.3636(7) 0.1173(3) 0.1536(5) 0.094(3) Uani 1 1 d . . .
H35 H 0.3772 0.1520 0.1312 0.113 Uiso 1 1 calc R . .
C36 C 0.2567(7) 0.1016(4) 0.1570(6) 0.117(3) Uani 1 1 d . . .
H36 H 0.1999 0.1259 0.1372 0.141 Uiso 1 1 calc R . .
C37 C 0.2347(7) 0.0513(4) 0.1887(6) 0.106(3) Uani 1 1 d . . .
H37 H 0.1631 0.0404 0.1890 0.127 Uiso 1 1 calc R . .
C38 C 0.3183(8) 0.0170(4) 0.2201(5) 0.099(3) Uani 1 1 d . . .
H38 H 0.3030 -0.0168 0.2440 0.119 Uiso 1 1 calc R . .
C39 C 0.4272(7) 0.0309(3) 0.2176(5) 0.086(2) Uani 1 1 d . . .
H39 H 0.4832 0.0064 0.2384 0.104 Uiso 1 1 calc R . .
C40 C 0.8531(5) 0.0557(2) 0.2760(4) 0.0535(17) Uani 1 1 d . . .
C41 C 0.9600(6) 0.0746(3) 0.2790(4) 0.070(2) Uani 1 1 d . . .
H41 H 0.9741 0.1038 0.2454 0.084 Uiso 1 1 calc R . .
C42 C 1.0454(6) 0.0505(3) 0.3313(5) 0.083(2) Uani 1 1 d . . .
H42 H 1.1155 0.0644 0.3330 0.099 Uiso 1 1 calc R . .
C43 C 1.0285(7) 0.0069(3) 0.3803(5) 0.081(2) Uani 1 1 d . . .
H43 H 1.0862 -0.0097 0.4143 0.097 Uiso 1 1 calc R . .
C44 C 0.9238(7) -0.0120(3) 0.3780(4) 0.074(2) Uani 1 1 d . . .
H44 H 0.9114 -0.0416 0.4114 0.089 Uiso 1 1 calc R . .
C45 C 0.8361(6) 0.0115(3) 0.3277(4) 0.069(2) Uani 1 1 d . . .
H45 H 0.7662 -0.0020 0.3281 0.083 Uiso 1 1 calc R . .
C46 C 0.9836(6) 0.2238(2) 0.1292(4) 0.0615(18) Uani 1 1 d . . .
H46 H 0.9733 0.2213 0.0736 0.074 Uiso 1 1 calc R . .
C47 C 1.0890(6) 0.2272(3) 0.1715(4) 0.0673(19) Uani 1 1 d . . .
H47 H 1.1474 0.2276 0.1439 0.081 Uiso 1 1 calc R . .
C48 C 1.1079(6) 0.2301(3) 0.2541(5) 0.0664(19) Uani 1 1 d . . .
C49 C 1.0163(6) 0.2302(2) 0.2916(4) 0.0647(19) Uani 1 1 d . . .
H49 H 1.0251 0.2316 0.3472 0.078 Uiso 1 1 calc R . .
C50 C 0.9121(6) 0.2283(2) 0.2468(4) 0.0534(17) Uani 1 1 d . . .
C51 C 0.8106(6) 0.2344(2) 0.2825(4) 0.0560(17) Uani 1 1 d . . .
C52 C 0.8123(7) 0.2500(3) 0.3619(4) 0.073(2) Uani 1 1 d . . .
H52 H 0.8788 0.2545 0.3956 0.087 Uiso 1 1 calc R . .
C53 C 0.7160(8) 0.2591(3) 0.3917(5) 0.082(2) Uani 1 1 d . . .
C54 C 0.6207(8) 0.2506(3) 0.3384(5) 0.085(2) Uani 1 1 d . . .
H54 H 0.5543 0.2570 0.3548 0.102 Uiso 1 1 calc R . .
C55 C 0.6229(7) 0.2327(3) 0.2607(5) 0.075(2) Uani 1 1 d . . .
H55 H 0.5570 0.2252 0.2277 0.090 Uiso 1 1 calc R . .
C56 C 1.2224(6) 0.2308(3) 0.3019(4) 0.094(3) Uani 1 1 d . . .
H56A H 1.2576 0.1955 0.2949 0.141 Uiso 1 1 calc R . .
H56B H 1.2191 0.2362 0.3576 0.141 Uiso 1 1 calc R . .
H56C H 1.2628 0.2611 0.2833 0.141 Uiso 1 1 calc R . .
C57 C 0.7165(8) 0.2794(4) 0.4774(5) 0.120(3) Uani 1 1 d . . .
H57A H 0.7900 0.2810 0.5055 0.180 Uiso 1 1 calc R . .
H57B H 0.6752 0.2537 0.5043 0.180 Uiso 1 1 calc R . .
H57C H 0.6845 0.3164 0.4763 0.180 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1 Er1 O5 120.71(15) . . ?
O1 Er1 O2 74.11(15) . . ?
O5 Er1 O2 77.33(16) . . ?
O1 Er1 O6 75.40(15) . . ?
O5 Er1 O6 73.03(14) . . ?
O2 Er1 O6 116.73(15) . . ?
O1 Er1 O3 79.08(14) . . ?
O5 Er1 O3 149.50(14) . . ?
O2 Er1 O3 87.70(15) . . ?
O6 Er1 O3 137.26(14) . . ?
O1 Er1 O4 142.79(14) . . ?
O5 Er1 O4 78.52(14) . . ?
O2 Er1 O4 80.73(15) . . ?
O6 Er1 O4 141.43(15) . . ?
O3 Er1 O4 72.87(14) . . ?
O1 Er1 N2 137.06(17) . . ?
O5 Er1 N2 78.76(18) . . ?
O2 Er1 N2 148.14(18) . . ?
O6 Er1 N2 75.21(16) . . ?
O3 Er1 N2 102.89(16) . . ?
O4 Er1 N2 74.11(16) . . ?
O1 Er1 N1 78.03(16) . . ?
O5 Er1 N1 132.15(16) . . ?
O2 Er1 N1 147.72(17) . . ?
O6 Er1 N1 70.39(14) . . ?
O3 Er1 N1 71.15(15) . . ?
O4 Er1 N1 114.07(15) . . ?
N2 Er1 N1 62.94(19) . . ?
C46 N1 C50 118.6(6) . . ?
C46 N1 Er1 119.3(4) . . ?
C50 N1 Er1 120.4(4) . . ?
C55 N2 C51 116.1(6) . . ?
C55 N2 Er1 121.4(5) . . ?
C51 N2 Er1 122.4(5) . . ?
C1 O1 Er1 138.3(4) . . ?
C3 O2 Er1 135.8(4) . . ?
C16 O3 Er1 137.7(4) . . ?
C18 O4 Er1 136.1(4) . . ?
C31 O5 Er1 135.6(4) . . ?
C33 O6 Er1 136.3(4) . . ?
O1 C1 C2 121.5(7) . . ?
O1 C1 C4 118.6(6) . . ?
C2 C1 C4 119.7(7) . . ?
C3 C2 C1 126.3(7) . . ?
C3 C2 H2 116.8 . . ?
C1 C2 H2 116.8 . . ?
O2 C3 C2 123.8(7) . . ?
O2 C3 C10 119.5(7) . . ?
C2 C3 C10 116.8(7) . . ?
C5 C4 C9 118.7(7) . . ?
C5 C4 C1 118.8(7) . . ?
C9 C4 C1 122.4(7) . . ?
C4 C5 C6 120.2(8) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 121.4(9) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.3(9) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.3(9) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 121.1(8) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C15 C10 C11 118.4(7) . . ?
C15 C10 C3 124.6(7) . . ?
C11 C10 C3 117.0(7) . . ?
C10 C11 C12 119.6(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.4(9) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 121.4(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 117.7(9) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C10 C15 C14 123.4(8) . . ?
C10 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O3 C16 C17 123.1(5) . . ?
O3 C16 C19 116.4(5) . . ?
C17 C16 C19 120.6(5) . . ?
C16 C17 C18 124.5(5) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
O4 C18 C17 124.7(6) . . ?
O4 C18 C25 116.7(5) . . ?
C17 C18 C25 118.6(5) . . ?
C20 C19 C24 117.6(6) . . ?
C20 C19 C16 119.9(6) . . ?
C24 C19 C16 122.5(6) . . ?
C21 C20 C19 122.3(7) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 119.4(6) . . ?
C30 C25 C18 122.8(6) . . ?
C26 C25 C18 117.8(6) . . ?
C25 C26 C27 120.2(7) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 118.6(8) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.8(7) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
O5 C31 C32 124.6(6) . . ?
O5 C31 C34 115.3(6) . . ?
C32 C31 C34 120.1(6) . . ?
C31 C32 C33 123.4(6) . . ?
C31 C32 H32 118.3 . . ?
C33 C32 H32 118.3 . . ?
O6 C33 C32 123.6(6) . . ?
O6 C33 C40 117.8(6) . . ?
C32 C33 C40 118.6(6) . . ?
C35 C34 C39 118.7(7) . . ?
C35 C34 C31 119.3(7) . . ?
C39 C34 C31 122.1(7) . . ?
C34 C35 C36 120.9(8) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.2(9) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 122.1(8) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 118.3(7) . . ?
C34 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C41 C40 C45 117.3(6) . . ?
C41 C40 C33 118.0(6) . . ?
C45 C40 C33 124.7(6) . . ?
C42 C41 C40 121.0(6) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 121.3(7) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 118.2(7) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 H43 120.9 . . ?
C43 C44 C45 122.4(7) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C40 119.8(7) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
N1 C46 C47 122.2(6) . . ?
N1 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 120.7(7) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 116.6(7) . . ?
C47 C48 C56 121.7(7) . . ?
C49 C48 C56 121.7(7) . . ?
C50 C49 C48 120.9(7) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
N1 C50 C49 121.0(7) . . ?
N1 C50 C51 115.4(6) . . ?
C49 C50 C51 123.5(7) . . ?
N2 C51 C52 122.2(7) . . ?
N2 C51 C50 115.2(6) . . ?
C52 C51 C50 122.6(7) . . ?
C51 C52 C53 121.1(8) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C54 C53 C52 116.0(8) . . ?
C54 C53 C57 122.2(8) . . ?
C52 C53 C57 121.8(8) . . ?
C53 C54 C55 120.9(8) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
N2 C55 C54 123.6(8) . . ?
N2 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.296(4) . ?
Er1 O5 2.308(4) . ?
Er1 O2 2.322(4) . ?
Er1 O6 2.326(4) . ?
Er1 O3 2.331(4) . ?
Er1 O4 2.339(4) . ?
Er1 N2 2.547(6) . ?
Er1 N1 2.580(5) . ?
N1 C46 1.337(7) . ?
N1 C50 1.360(7) . ?
N2 C55 1.347(8) . ?
N2 C51 1.373(8) . ?
O1 C1 1.274(7) . ?
O2 C3 1.267(8) . ?
O3 C16 1.281(6) . ?
O4 C18 1.279(6) . ?
O5 C31 1.293(7) . ?
O6 C33 1.253(7) . ?
C1 C2 1.422(9) . ?
C1 C4 1.498(9) . ?
C2 C3 1.408(9) . ?
C2 H2 0.9300 . ?
C3 C10 1.516(9) . ?
C4 C5 1.368(9) . ?
C4 C9 1.392(9) . ?
C5 C6 1.376(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.356(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.374(9) . ?
C10 C11 1.380(9) . ?
C11 C12 1.414(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.401(8) . ?
C16 C19 1.499(8) . ?
C17 C18 1.410(8) . ?
C17 H17 0.9300 . ?
C18 C25 1.520(8) . ?
C19 C20 1.390(8) . ?
C19 C24 1.403(7) . ?
C20 C21 1.379(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.377(8) . ?
C25 C26 1.379(8) . ?
C26 C27 1.440(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.370(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.413(8) . ?
C31 C34 1.512(9) . ?
C32 C33 1.422(8) . ?
C32 H32 0.9300 . ?
C33 C40 1.525(8) . ?
C34 C35 1.375(9) . ?
C34 C39 1.400(9) . ?
C35 C36 1.396(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.352(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.357(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.405(10) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.399(8) . ?
C40 C45 1.403(8) . ?
C41 C42 1.388(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.362(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.384(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.389(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.381(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.397(9) . ?
C48 C56 1.518(9) . ?
C49 C50 1.390(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.500(9) . ?
C51 C52 1.391(8) . ?
C52 C53 1.396(10) . ?
C52 H52 0.9300 . ?
C53 C54 1.381(10) . ?
C53 C57 1.528(10) . ?
C54 C55 1.387(9) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Er1 N1 C46 20.5(4) . . . . ?
O5 Er1 N1 C46 141.4(4) . . . . ?
O2 Er1 N1 C46 -10.2(6) . . . . ?
O6 Er1 N1 C46 99.1(4) . . . . ?
O3 Er1 N1 C46 -61.9(4) . . . . ?
O4 Er1 N1 C46 -122.3(4) . . . . ?
N2 Er1 N1 C46 -177.9(5) . . . . ?
O1 Er1 N1 C50 -144.3(4) . . . . ?
O5 Er1 N1 C50 -23.5(5) . . . . ?
O2 Er1 N1 C50 -175.0(4) . . . . ?
O6 Er1 N1 C50 -65.7(4) . . . . ?
O3 Er1 N1 C50 133.3(4) . . . . ?
O4 Er1 N1 C50 72.9(4) . . . . ?
N2 Er1 N1 C50 17.3(4) . . . . ?
O1 Er1 N2 C55 -160.7(4) . . . . ?
O5 Er1 N2 C55 -37.3(5) . . . . ?
O2 Er1 N2 C55 4.6(6) . . . . ?
O6 Er1 N2 C55 -112.5(5) . . . . ?
O3 Er1 N2 C55 111.5(5) . . . . ?
O4 Er1 N2 C55 43.8(4) . . . . ?
N1 Er1 N2 C55 172.2(5) . . . . ?
O1 Er1 N2 C51 15.6(5) . . . . ?
O5 Er1 N2 C51 139.0(4) . . . . ?
O2 Er1 N2 C51 -179.1(4) . . . . ?
O6 Er1 N2 C51 63.8(4) . . . . ?
O3 Er1 N2 C51 -72.2(4) . . . . ?
O4 Er1 N2 C51 -139.9(5) . . . . ?
N1 Er1 N2 C51 -11.5(4) . . . . ?
O5 Er1 O1 C1 61.0(6) . . . . ?
O2 Er1 O1 C1 -3.3(6) . . . . ?
O6 Er1 O1 C1 120.6(6) . . . . ?
O3 Er1 O1 C1 -94.0(6) . . . . ?
O4 Er1 O1 C1 -52.6(7) . . . . ?
N2 Er1 O1 C1 168.8(6) . . . . ?
N1 Er1 O1 C1 -166.8(6) . . . . ?
O1 Er1 O2 C3 5.9(6) . . . . ?
O5 Er1 O2 C3 -121.6(6) . . . . ?
O6 Er1 O2 C3 -58.2(7) . . . . ?
O3 Er1 O2 C3 85.2(6) . . . . ?
O4 Er1 O2 C3 158.2(6) . . . . ?
N2 Er1 O2 C3 -163.8(6) . . . . ?
N1 Er1 O2 C3 37.2(8) . . . . ?
O1 Er1 O3 C16 158.8(6) . . . . ?
O5 Er1 O3 C16 24.6(7) . . . . ?
O2 Er1 O3 C16 84.5(6) . . . . ?
O6 Er1 O3 C16 -147.2(5) . . . . ?
O4 Er1 O3 C16 3.5(5) . . . . ?
N2 Er1 O3 C16 -65.1(6) . . . . ?
N1 Er1 O3 C16 -120.3(6) . . . . ?
O1 Er1 O4 C18 -36.2(7) . . . . ?
O5 Er1 O4 C18 -162.7(6) . . . . ?
O2 Er1 O4 C18 -83.9(6) . . . . ?
O6 Er1 O4 C18 154.4(5) . . . . ?
O3 Er1 O4 C18 6.6(5) . . . . ?
N2 Er1 O4 C18 115.9(6) . . . . ?
N1 Er1 O4 C18 66.0(6) . . . . ?
O1 Er1 O5 C31 75.4(6) . . . . ?
O2 Er1 O5 C31 138.0(6) . . . . ?
O6 Er1 O5 C31 14.6(6) . . . . ?
O3 Er1 O5 C31 -159.5(5) . . . . ?
O4 Er1 O5 C31 -139.0(6) . . . . ?
N2 Er1 O5 C31 -63.2(6) . . . . ?
N1 Er1 O5 C31 -26.8(7) . . . . ?
O1 Er1 O6 C33 -150.5(6) . . . . ?
O5 Er1 O6 C33 -21.3(6) . . . . ?
O2 Er1 O6 C33 -87.1(6) . . . . ?
O3 Er1 O6 C33 154.3(5) . . . . ?
O4 Er1 O6 C33 22.9(7) . . . . ?
N2 Er1 O6 C33 61.2(6) . . . . ?
N1 Er1 O6 C33 127.3(6) . . . . ?
Er1 O1 C1 C2 1.3(10) . . . . ?
Er1 O1 C1 C4 -174.4(4) . . . . ?
O1 C1 C2 C3 0.9(11) . . . . ?
C4 C1 C2 C3 176.5(7) . . . . ?
Er1 O2 C3 C2 -6.4(11) . . . . ?
Er1 O2 C3 C10 174.9(4) . . . . ?
C1 C2 C3 O2 1.7(12) . . . . ?
C1 C2 C3 C10 -179.7(6) . . . . ?
O1 C1 C4 C5 30.0(9) . . . . ?
C2 C1 C4 C5 -145.7(7) . . . . ?
O1 C1 C4 C9 -154.8(7) . . . . ?
C2 C1 C4 C9 29.5(10) . . . . ?
C9 C4 C5 C6 -0.3(11) . . . . ?
C1 C4 C5 C6 175.1(7) . . . . ?
C4 C5 C6 C7 -1.1(13) . . . . ?
C5 C6 C7 C8 2.8(15) . . . . ?
C6 C7 C8 C9 -3.1(14) . . . . ?
C7 C8 C9 C4 1.7(14) . . . . ?
C5 C4 C9 C8 0.0(12) . . . . ?
C1 C4 C9 C8 -175.3(7) . . . . ?
O2 C3 C10 C15 147.1(7) . . . . ?
C2 C3 C10 C15 -31.7(10) . . . . ?
O2 C3 C10 C11 -29.6(9) . . . . ?
C2 C3 C10 C11 151.7(7) . . . . ?
C15 C10 C11 C12 0.1(10) . . . . ?
C3 C10 C11 C12 177.0(6) . . . . ?
C10 C11 C12 C13 -2.2(11) . . . . ?
C11 C12 C13 C14 2.7(12) . . . . ?
C12 C13 C14 C15 -1.1(12) . . . . ?
C11 C10 C15 C14 1.5(10) . . . . ?
C3 C10 C15 C14 -175.1(6) . . . . ?
C13 C14 C15 C10 -1.0(11) . . . . ?
Er1 O3 C16 C17 -11.0(9) . . . . ?
Er1 O3 C16 C19 169.6(4) . . . . ?
O3 C16 C17 C18 9.8(10) . . . . ?
C19 C16 C17 C18 -170.9(5) . . . . ?
Er1 O4 C18 C17 -8.6(9) . . . . ?
Er1 O4 C18 C25 173.3(4) . . . . ?
C16 C17 C18 O4 -0.6(10) . . . . ?
C16 C17 C18 C25 177.5(6) . . . . ?
O3 C16 C19 C20 17.0(8) . . . . ?
C17 C16 C19 C20 -162.4(6) . . . . ?
O3 C16 C19 C24 -162.1(5) . . . . ?
C17 C16 C19 C24 18.6(9) . . . . ?
C24 C19 C20 C21 -1.2(9) . . . . ?
C16 C19 C20 C21 179.7(6) . . . . ?
C19 C20 C21 C22 1.8(10) . . . . ?
C20 C21 C22 C23 -0.5(11) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C22 C23 C24 C19 1.9(11) . . . . ?
C20 C19 C24 C23 -0.7(9) . . . . ?
C16 C19 C24 C23 178.4(6) . . . . ?
O4 C18 C25 C30 -145.9(6) . . . . ?
C17 C18 C25 C30 35.9(9) . . . . ?
O4 C18 C25 C26 33.8(8) . . . . ?
C17 C18 C25 C26 -144.4(6) . . . . ?
C30 C25 C26 C27 -0.6(10) . . . . ?
C18 C25 C26 C27 179.7(6) . . . . ?
C25 C26 C27 C28 2.6(11) . . . . ?
C26 C27 C28 C29 -2.6(12) . . . . ?
C27 C28 C29 C30 0.6(12) . . . . ?
C26 C25 C30 C29 -1.5(10) . . . . ?
C18 C25 C30 C29 178.2(6) . . . . ?
C28 C29 C30 C25 1.5(11) . . . . ?
Er1 O5 C31 C32 -6.9(11) . . . . ?
Er1 O5 C31 C34 174.9(4) . . . . ?
O5 C31 C32 C33 -5.7(11) . . . . ?
C34 C31 C32 C33 172.5(6) . . . . ?
Er1 O6 C33 C32 19.3(10) . . . . ?
Er1 O6 C33 C40 -160.2(4) . . . . ?
C31 C32 C33 O6 -0.1(11) . . . . ?
C31 C32 C33 C40 179.4(6) . . . . ?
O5 C31 C34 C35 -20.6(10) . . . . ?
C32 C31 C34 C35 161.1(7) . . . . ?
O5 C31 C34 C39 159.8(6) . . . . ?
C32 C31 C34 C39 -18.5(10) . . . . ?
C39 C34 C35 C36 -1.0(12) . . . . ?
C31 C34 C35 C36 179.4(7) . . . . ?
C34 C35 C36 C37 -0.5(15) . . . . ?
C35 C36 C37 C38 2.4(16) . . . . ?
C36 C37 C38 C39 -2.9(15) . . . . ?
C35 C34 C39 C38 0.6(11) . . . . ?
C31 C34 C39 C38 -179.8(7) . . . . ?
C37 C38 C39 C34 1.4(13) . . . . ?
O6 C33 C40 C41 12.7(9) . . . . ?
C32 C33 C40 C41 -166.9(6) . . . . ?
O6 C33 C40 C45 -169.0(6) . . . . ?
C32 C33 C40 C45 11.5(9) . . . . ?
C45 C40 C41 C42 -0.2(10) . . . . ?
C33 C40 C41 C42 178.3(6) . . . . ?
C40 C41 C42 C43 1.5(12) . . . . ?
C41 C42 C43 C44 -1.6(12) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C43 C44 C45 C40 0.8(11) . . . . ?
C41 C40 C45 C44 -0.9(10) . . . . ?
C33 C40 C45 C44 -179.3(6) . . . . ?
C50 N1 C46 C47 0.9(8) . . . . ?
Er1 N1 C46 C47 -164.1(4) . . . . ?
N1 C46 C47 C48 1.0(9) . . . . ?
C46 C47 C48 C49 -1.0(9) . . . . ?
C46 C47 C48 C56 176.8(6) . . . . ?
C47 C48 C49 C50 -0.8(9) . . . . ?
C56 C48 C49 C50 -178.6(6) . . . . ?
C46 N1 C50 C49 -2.8(8) . . . . ?
Er1 N1 C50 C49 162.2(4) . . . . ?
C46 N1 C50 C51 173.7(5) . . . . ?
Er1 N1 C50 C51 -21.4(6) . . . . ?
C48 C49 C50 N1 2.7(9) . . . . ?
C48 C49 C50 C51 -173.4(5) . . . . ?
C55 N2 C51 C52 -0.1(8) . . . . ?
Er1 N2 C51 C52 -176.6(4) . . . . ?
C55 N2 C51 C50 -177.8(5) . . . . ?
Er1 N2 C51 C50 5.7(6) . . . . ?
N1 C50 C51 N2 10.2(7) . . . . ?
C49 C50 C51 N2 -173.4(5) . . . . ?
N1 C50 C51 C52 -167.5(5) . . . . ?
C49 C50 C51 C52 8.9(9) . . . . ?
N2 C51 C52 C53 -2.0(9) . . . . ?
C50 C51 C52 C53 175.6(6) . . . . ?
C51 C52 C53 C54 1.1(10) . . . . ?
C51 C52 C53 C57 -176.6(6) . . . . ?
C52 C53 C54 C55 1.6(10) . . . . ?
C57 C53 C54 C55 179.3(6) . . . . ?
C51 N2 C55 C54 3.0(9) . . . . ?
Er1 N2 C55 C54 179.5(5) . . . . ?
C53 C54 C55 N2 -3.9(11) . . . . ?
