#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:25:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038946.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_7038946
loop_
_publ_author_name
'Wang, Wen-Min'
'Qiao, Wan-Zhen'
'Zhang, Hong-Xia'
'Wang, Shi-Yu'
'Nie, Yao-Yao'
'Chen, Hong-Man'
'Liu, Zhen'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Structures and magnetic properties of several phenoxo-O bridged dinuclear
 lanthanide complexes: Dy derivatives displaying substituent dependent
 magnetic relaxation behavior.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8182
_journal_page_last               8191
_journal_paper_doi               10.1039/c6dt00220j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C96 H74 Er2 N4 O12'
_chemical_formula_sum            'C96 H74 Er2 N4 O12'
_chemical_formula_weight         1810.11
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-11-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-06 deposited with the CCDC.
2016-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.388(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6297(14)
_cell_length_b                   17.1807(19)
_cell_length_c                   19.908(2)
_cell_measurement_reflns_used    11615
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3869.6(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9530
              2theta: -15.0845
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9530
              2theta: -15.0845
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9530
              2theta: -15.0845
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.003581
_diffrn_orient_matrix_UB_12      -0.083383
_diffrn_orient_matrix_UB_13      0.029104
_diffrn_orient_matrix_UB_21      0.047468
_diffrn_orient_matrix_UB_22      -0.012899
_diffrn_orient_matrix_UB_23      -0.031117
_diffrn_orient_matrix_UB_31      0.028514
_diffrn_orient_matrix_UB_32      0.001122
_diffrn_orient_matrix_UB_33      0.043032
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49004
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1820
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.255
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+1.7182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                7588
_reflns_number_total             8860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00220j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038938--7038946.cif.
;
_cod_original_cell_volume        3869.6(8)
_cod_database_code               7038946
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47),
  C48(H48)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Er1 Er 0.622447(11) 0.929123(7) 0.990779(6) 0.03814(6) Uani 1 d .
O1 O 0.54587(19) 1.05697(12) 0.96715(11) 0.0431(4) Uani 1 d .
O2 O 1.0080(3) 0.57197(14) 1.06992(17) 0.0696(7) Uani 1 d .
O3 O 0.54127(19) 0.81056(12) 0.95429(10) 0.0440(4) Uani 1 d .
O4 O 0.5434(2) 0.93564(11) 0.87394(11) 0.0443(5) Uani 1 d .
O5 O 0.69579(19) 0.85489(12) 1.08600(10) 0.0453(5) Uani 1 d .
O6 O 0.7380(2) 1.00694(13) 1.07243(11) 0.0510(5) Uani 1 d .
N1 N 0.7468(2) 1.00778(14) 0.93315(12) 0.0422(5) Uani 1 d .
N2 N 0.8204(2) 0.86146(15) 0.97124(12) 0.0449(5) Uani 1 d .
C1 C 0.7053(3) 1.07974(16) 0.91183(16) 0.0422(6) Uani 1 d .
C2 C 0.5988(3) 1.10504(17) 0.93081(15) 0.0421(6) Uani 1 d .
C3 C 0.5585(3) 1.17816(18) 0.90942(17) 0.0499(7) Uani 1 d .
H3 H 0.4898 1.1973 0.9221 0.060 Uiso 1 calc R
C4 C 0.6152(3) 1.22560(19) 0.86956(19) 0.0547(8) Uani 1 d .
H4 H 0.5833 1.2755 0.8554 0.066 Uiso 1 calc R
C5 C 0.7158(3) 1.20148(19) 0.85063(19) 0.0546(8) Uani 1 d .
H5 H 0.7531 1.2343 0.8237 0.065 Uiso 1 calc R
C6 C 0.7626(3) 1.12803(18) 0.87144(17) 0.0480(7) Uani 1 d .
C7 C 0.8655(3) 1.0984(2) 0.8551(2) 0.0609(9) Uani 1 d .
H7 H 0.9067 1.1288 0.8284 0.073 Uiso 1 calc R
C8 C 0.9065(3) 1.0264(2) 0.8773(2) 0.0632(9) Uani 1 d .
H8 H 0.9763 1.0065 0.8665 0.076 Uiso 1 calc R
C9 C 0.8441(3) 0.98163(19) 0.91662(18) 0.0497(7) Uani 1 d .
C10 C 0.8820(3) 0.9037(2) 0.94017(18) 0.0508(7) Uani 1 d .
H10 H 0.9540 0.8839 0.9323 0.061 Uiso 1 calc R
C11 C 0.8686(3) 0.7874(2) 0.99644(15) 0.0488(7) Uani 1 d .
C12 C 0.9913(3) 0.7739(2) 1.0177(2) 0.0630(9) Uani 1 d .
H12 H 1.0452 0.8147 1.0152 0.076 Uiso 1 calc R
C13 C 1.0332(3) 0.7017(2) 1.0421(2) 0.0671(10) Uani 1 d .
H13 H 1.1160 0.6933 1.0569 0.080 Uiso 1 calc R
C14 C 0.9556(3) 0.6415(2) 1.04502(18) 0.0583(8) Uani 1 d .
C15 C 0.8336(3) 0.6531(2) 1.02358(17) 0.0520(7) Uani 1 d .
H15 H 0.7801 0.6118 1.0252 0.062 Uiso 1 calc R
C16 C 0.7921(3) 0.72679(19) 0.99970(15) 0.0490(7) Uani 1 d .
H16 H 0.7093 0.7354 0.9854 0.059 Uiso 1 calc R
C17 C 0.9318(3) 0.5108(2) 1.0787(2) 0.0655(9) Uani 1 d .
H17A H 0.8799 0.4964 1.0336 0.079 Uiso 1 calc R
H17B H 0.8814 0.5274 1.1099 0.079 Uiso 1 calc R
C18 C 1.0084(4) 0.4405(2) 1.1099(2) 0.0699(11) Uani 1 d .
H18A H 1.0599 0.4257 1.0794 0.105 Uiso 1 calc GR
H18B H 0.9570 0.3966 1.1146 0.105 Uiso 1 calc GR
H18C H 1.0568 0.4546 1.1554 0.105 Uiso 1 calc GR
C19 C 0.4607(3) 0.66504(19) 0.9720(2) 0.0590(8) Uani 1 d .
H19 H 0.5117 0.6914 1.0092 0.071 Uiso 1 calc R
C20 C 0.4242(4) 0.5900(2) 0.9819(3) 0.0709(11) Uani 1 d .
H20 H 0.4498 0.5654 1.0255 0.085 Uiso 1 calc R
C21 C 0.3520(5) 0.5519(3) 0.9290(3) 0.0851(14) Uani 1 d .
H21 H 0.3284 0.5000 0.9355 0.102 Uiso 1 calc R
C22 C 0.3126(5) 0.5875(3) 0.8661(3) 0.0885(15) Uani 1 d .
H22 H 0.2608 0.5607 0.8296 0.106 Uiso 1 calc R
C23 C 0.3493(4) 0.6635(2) 0.8562(2) 0.0676(10) Uani 1 d .
H23 H 0.3223 0.6882 0.8127 0.081 Uiso 1 calc R
C24 C 0.4242(3) 0.70234(18) 0.90908(18) 0.0506(7) Uani 1 d .
C25 C 0.4684(3) 0.78351(16) 0.90167(16) 0.0428(6) Uani 1 d .
C26 C 0.4302(3) 0.82390(18) 0.83980(16) 0.0475(7) Uani 1 d .
H26 H 0.3748 0.7995 0.8033 0.057 Uiso 1 calc R
C27 C 0.4696(2) 0.89870(18) 0.82889(15) 0.0404(6) Uani 1 d .
C28 C 0.4262(3) 0.94013(18) 0.76104(16) 0.0442(6) Uani 1 d .
C29 C 0.3419(3) 0.9104(2) 0.70775(17) 0.0533(8) Uani 1 d .
H29 H 0.3085 0.8607 0.7124 0.064 Uiso 1 calc R
C30 C 0.3043(4) 0.9525(3) 0.64645(19) 0.0678(10) Uani 1 d .
H30 H 0.2461 0.9311 0.6096 0.081 Uiso 1 calc R
C31 C 0.3503(4) 1.0233(3) 0.6393(2) 0.0700(10) Uani 1 d .
H31 H 0.3252 1.0512 0.5972 0.084 Uiso 1 calc R
C32 C 0.4324(4) 1.0549(3) 0.6922(2) 0.0808(13) Uani 1 d .
H32 H 0.4635 1.1052 0.6875 0.097 Uiso 1 calc R
C33 C 0.4707(4) 1.0134(2) 0.7532(2) 0.0688(11) Uani 1 d .
H33 H 0.5282 1.0356 0.7900 0.083 Uiso 1 calc R
C34 C 0.7112(3) 0.7248(2) 1.16628(17) 0.0559(8) Uani 1 d .
H34 H 0.7014 0.7189 1.1178 0.067 Uiso 1 calc R
C35 C 0.6993(3) 0.6601(2) 1.20567(19) 0.0615(9) Uani 1 d .
H35 H 0.6822 0.6105 1.1846 0.074 Uiso 1 calc R
C36 C 0.7129(3) 0.6689(2) 1.27628(19) 0.0635(10) Uani 1 d .
H36 H 0.7043 0.6252 1.3039 0.076 Uiso 1 calc R
C37 C 0.7388(4) 0.7402(3) 1.3061(2) 0.0721(11) Uani 1 d .
H37 H 0.7487 0.7456 1.3546 0.086 Uiso 1 calc R
C38 C 0.7508(4) 0.8048(2) 1.26649(17) 0.0623(9) Uani 1 d .
H38 H 0.7686 0.8541 1.2881 0.075 Uiso 1 calc R
C39 C 0.7370(3) 0.79803(19) 1.19542(16) 0.0470(7) Uani 1 d .
C40 C 0.7411(3) 0.86684(19) 1.14974(15) 0.0436(6) Uani 1 d .
C41 C 0.7900(3) 0.9381(2) 1.17560(17) 0.0503(7) Uani 1 d .
H41 H 0.8266 0.9413 1.2234 0.060 Uiso 1 calc R
C42 C 0.7881(3) 1.00428(19) 1.13571(16) 0.0457(7) Uani 1 d .
C43 C 0.8465(3) 1.0799(2) 1.16474(18) 0.0502(8) Uani 1 d .
C44 C 0.8362(3) 1.1441(2) 1.1220(2) 0.0595(8) Uani 1 d .
H44 H 0.7917 1.1399 1.0757 0.071 Uiso 1 calc R
C45 C 0.8891(4) 1.2141(2) 1.1448(2) 0.0712(10) Uani 1 d .
H45 H 0.8815 1.2574 1.1144 0.085 Uiso 1 calc R
C46 C 0.9531(4) 1.2208(3) 1.2121(2) 0.0739(11) Uani 1 d .
H46 H 0.9894 1.2690 1.2281 0.089 Uiso 1 calc R
C47 C 0.9648(4) 1.1592(3) 1.2556(2) 0.0756(12) Uani 1 d .
H47 H 1.0090 1.1645 1.3019 0.091 Uiso 1 calc R
C48 C 0.9118(4) 1.0873(3) 1.2326(2) 0.0676(10) Uani 1 d .
H48 H 0.9205 1.0441 1.2631 0.081 Uiso 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'
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 Er1 Er1 35.80(5) 3_677 3_677
O1 Er1 Er1 34.71(5) . 3_677
O1 Er1 O1 70.51(8) 3_677 .
O1 Er1 N1 68.41(8) . .
O1 Er1 N1 138.88(7) 3_677 .
O1 Er1 N2 157.31(7) 3_677 .
O1 Er1 N2 131.75(8) . .
O3 Er1 Er1 109.56(5) . 3_677
O3 Er1 O1 83.42(7) . 3_677
O3 Er1 O1 130.62(8) . .
O3 Er1 O4 71.55(7) . .
O3 Er1 N1 125.91(8) . .
O3 Er1 N2 82.73(8) . .
O4 Er1 Er1 86.22(6) . 3_677
O4 Er1 O1 100.84(8) . 3_677
O4 Er1 O1 73.19(7) . .
O4 Er1 N1 68.90(8) . .
O4 Er1 N2 91.70(8) . .
O5 Er1 Er1 114.80(5) . 3_677
O5 Er1 O1 86.66(7) . 3_677
O5 Er1 O1 137.11(7) . .
O5 Er1 O3 79.26(7) . .
O5 Er1 O4 148.65(7) . .
O5 Er1 O6 71.99(8) . .
O5 Er1 N1 123.38(8) . .
O5 Er1 N2 73.16(7) . .
O6 Er1 Er1 83.54(6) . 3_677
O6 Er1 O1 95.13(8) . 3_677
O6 Er1 O1 74.44(8) . .
O6 Er1 O3 151.25(8) . .
O6 Er1 O4 136.30(7) . .
O6 Er1 N1 72.35(8) . .
O6 Er1 N2 88.50(8) . .
N1 Er1 Er1 103.11(6) . 3_677
N1 Er1 N2 63.41(8) . .
N2 Er1 Er1 166.04(6) . 3_677
Er1 O1 Er1 109.49(8) 3_677 .
C2 O1 Er1 118.65(18) . .
C2 O1 Er1 131.75(18) . 3_677
C14 O2 C17 116.9(3) . .
C25 O3 Er1 137.09(19) . .
C27 O4 Er1 137.98(19) . .
C40 O5 Er1 136.7(2) . .
C42 O6 Er1 138.5(2) . .
C1 N1 Er1 116.31(19) . .
C9 N1 Er1 124.0(2) . .
C9 N1 C1 119.4(3) . .
C10 N2 Er1 114.9(2) . .
C10 N2 C11 117.1(3) . .
C11 N2 Er1 127.8(2) . .
N1 C1 C2 117.1(3) . .
N1 C1 C6 121.9(3) . .
C6 C1 C2 121.0(3) . .
O1 C2 C1 119.1(3) . .
O1 C2 C3 124.4(3) . .
C3 C2 C1 116.5(3) . .
C2 C3 H3 118.8 . .
C2 C3 C4 122.3(3) . .
C4 C3 H3 118.8 . .
C3 C4 H4 119.3 . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C4 C5 H5 120.4 . .
C4 C5 C6 119.3(3) . .
C6 C5 H5 120.4 . .
C5 C6 C1 119.5(3) . .
C5 C6 C7 123.5(3) . .
C7 C6 C1 117.0(3) . .
C6 C7 H7 119.8 . .
C8 C7 C6 120.4(3) . .
C8 C7 H7 119.8 . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.3(3) . .
C9 C8 H8 120.4 . .
N1 C9 C8 122.0(3) . .
N1 C9 C10 116.4(3) . .
C8 C9 C10 121.6(3) . .
N2 C10 C9 121.2(3) . .
N2 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 N2 122.5(3) . .
C16 C11 N2 118.8(3) . .
C16 C11 C12 118.7(3) . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.3(4) . .
C13 C12 H12 119.9 . .
C12 C13 H13 119.8 . .
C12 C13 C14 120.4(4) . .
C14 C13 H13 119.8 . .
O2 C14 C13 115.2(3) . .
O2 C14 C15 124.4(3) . .
C13 C14 C15 120.4(3) . .
C14 C15 H15 120.7 . .
C14 C15 C16 118.6(3) . .
C16 C15 H15 120.7 . .
C11 C16 C15 121.5(3) . .
C11 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
O2 C17 H17A 110.1 . .
O2 C17 H17B 110.1 . .
O2 C17 C18 108.2(3) . .
H17A C17 H17B 108.4 . .
C18 C17 H17A 110.1 . .
C18 C17 H17B 110.1 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 H19 119.4 . .
C24 C19 H19 119.4 . .
C24 C19 C20 121.3(4) . .
C19 C20 H20 120.1 . .
C21 C20 C19 119.7(4) . .
C21 C20 H20 120.1 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.6(4) . .
C22 C21 H21 119.7 . .
C21 C22 H22 120.2 . .
C21 C22 C23 119.7(5) . .
C23 C22 H22 120.2 . .
C22 C23 H23 119.9 . .
C24 C23 C22 120.3(4) . .
C24 C23 H23 119.9 . .
C19 C24 C25 118.5(3) . .
C23 C24 C19 118.4(3) . .
C23 C24 C25 123.1(3) . .
O3 C25 C24 115.8(3) . .
O3 C25 C26 124.1(3) . .
C26 C25 C24 120.1(3) . .
C25 C26 H26 118.5 . .
C25 C26 C27 123.1(3) . .
C27 C26 H26 118.5 . .
O4 C27 C26 123.1(3) . .
O4 C27 C28 115.6(3) . .
C26 C27 C28 121.3(3) . .
C29 C28 C27 123.4(3) . .
C29 C28 C33 118.2(3) . .
C33 C28 C27 118.3(3) . .
C28 C29 H29 119.8 . .
C28 C29 C30 120.4(4) . .
C30 C29 H29 119.8 . .
C29 C30 H30 119.8 . .
C31 C30 C29 120.5(4) . .
C31 C30 H30 119.8 . .
C30 C31 H31 119.9 . .
C30 C31 C32 120.2(4) . .
C32 C31 H31 119.9 . .
C31 C32 H32 120.1 . .
C31 C32 C33 119.8(4) . .
C33 C32 H32 120.1 . .
C28 C33 C32 120.8(4) . .
C28 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C35 C34 H34 119.0 . .
C35 C34 C39 122.0(3) . .
C39 C34 H34 119.0 . .
C34 C35 H35 120.5 . .
C34 C35 C36 118.9(4) . .
C36 C35 H35 120.5 . .
C35 C36 H36 120.0 . .
C37 C36 C35 120.1(3) . .
C37 C36 H36 120.0 . .
C36 C37 H37 119.6 . .
C36 C37 C38 120.8(4) . .
C38 C37 H37 119.6 . .
C37 C38 H38 119.7 . .
C37 C38 C39 120.5(4) . .
C39 C38 H38 119.7 . .
C34 C39 C38 117.6(3) . .
C34 C39 C40 119.7(3) . .
C38 C39 C40 122.6(3) . .
O5 C40 C39 114.4(3) . .
O5 C40 C41 123.2(3) . .
C41 C40 C39 122.3(3) . .
C40 C41 H41 118.1 . .
C42 C41 C40 123.9(3) . .
C42 C41 H41 118.1 . .
O6 C42 C41 123.0(3) . .
O6 C42 C43 114.4(3) . .
C41 C42 C43 122.6(3) . .
C44 C43 C42 118.8(3) . .
C44 C43 C48 118.3(3) . .
C48 C43 C42 122.9(3) . .
C43 C44 H44 119.2 . .
C45 C44 C43 121.6(4) . .
C45 C44 H44 119.2 . .
C44 C45 H45 120.2 . .
C46 C45 C44 119.5(4) . .
C46 C45 H45 120.2 . .
C45 C46 H46 119.8 . .
C47 C46 C45 120.5(4) . .
C47 C46 H46 119.8 . .
C46 C47 H47 119.8 . .
C46 C47 C48 120.4(4) . .
C48 C47 H47 119.8 . .
C43 C48 C47 119.6(4) . .
C43 C48 H48 120.2 . .
C47 C48 H48 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.8291(4) 3_677
Er1 O1 2.313(2) 3_677
Er1 O1 2.376(2) .
Er1 O3 2.291(2) .
Er1 O4 2.297(2) .
Er1 O5 2.280(2) .
Er1 O6 2.286(2) .
Er1 N1 2.450(2) .
Er1 N2 2.686(3) .
O1 Er1 2.313(2) 3_677
O1 C2 1.338(4) .
O2 C14 1.380(4) .
O2 C17 1.411(5) .
O3 C25 1.273(4) .
O4 C27 1.260(4) .
O5 C40 1.273(3) .
O6 C42 1.261(4) .
N1 C1 1.359(4) .
N1 C9 1.328(4) .
N2 C10 1.276(4) .
N2 C11 1.434(4) .
C1 C2 1.444(4) .
C1 C6 1.423(4) .
C2 C3 1.374(4) .
C3 H3 0.9500 .
C3 C4 1.404(4) .
C4 H4 0.9500 .
C4 C5 1.373(5) .
C5 H5 0.9500 .
C5 C6 1.398(5) .
C6 C7 1.407(5) .
C7 H7 0.9500 .
C7 C8 1.363(5) .
C8 H8 0.9500 .
C8 C9 1.411(5) .
C9 C10 1.453(5) .
C10 H10 0.9500 .
C11 C12 1.410(5) .
C11 C16 1.381(5) .
C12 H12 0.9500 .
C12 C13 1.379(5) .
C13 H13 0.9500 .
C13 C14 1.384(5) .
C14 C15 1.398(5) .
C15 H15 0.9500 .
C15 C16 1.399(4) .
C16 H16 0.9500 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.542(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19 0.9500 .
C19 C20 1.386(5) .
C19 C24 1.384(5) .
C20 H20 0.9500 .
C20 C21 1.352(7) .
C21 H21 0.9500 .
C21 C22 1.373(7) .
C22 H22 0.9500 .
C22 C23 1.402(5) .
C23 H23 0.9500 .
C23 C24 1.374(5) .
C24 C25 1.505(4) .
C25 C26 1.394(4) .
C26 H26 0.9500 .
C26 C27 1.398(4) .
C27 C28 1.507(4) .
C28 C29 1.366(5) .
C28 C33 1.384(5) .
C29 H29 0.9500 .
C29 C30 1.399(5) .
C30 H30 0.9500 .
C30 C31 1.350(6) .
C31 H31 0.9500 .
C31 C32 1.361(6) .
C32 H32 0.9500 .
C32 C33 1.389(5) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C34 C35 1.386(5) .
C34 C39 1.389(5) .
C35 H35 0.9500 .
C35 C36 1.386(5) .
C36 H36 0.9500 .
C36 C37 1.364(6) .
C37 H37 0.9500 .
C37 C38 1.388(5) .
C38 H38 0.9500 .
C38 C39 1.391(4) .
C39 C40 1.499(4) .
C40 C41 1.397(5) .
C41 H41 0.9500 .
C41 C42 1.384(5) .
C42 C43 1.517(4) .
C43 C44 1.381(5) .
C43 C48 1.393(5) .
C44 H44 0.9500 .
C44 C45 1.379(5) .
C45 H45 0.9500 .
C45 C46 1.378(6) .
C46 H46 0.9500 .
C46 C47 1.354(6) .
C47 H47 0.9500 .
C47 C48 1.409(6) .
C48 H48 0.9500 .
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_4
Er1 Er1 O1 C2 -176.5(3) 3_677 .
Er1 Er1 O3 C25 61.9(3) 3_677 .
Er1 Er1 O4 C27 -93.3(3) 3_677 .
Er1 Er1 O5 C40 -55.0(3) 3_677 .
Er1 Er1 O6 C42 107.1(3) 3_677 .
Er1 Er1 N1 C1 -6.7(2) 3_677 .
Er1 Er1 N1 C9 179.6(2) 3_677 .
Er1 Er1 N2 C10 -16.8(4) 3_677 .
Er1 Er1 N2 C11 157.44(18) 3_677 .
Er1 O1 C2 C1 -4.6(4) . .
Er1 O1 C2 C1 179.7(2) 3_677 .
Er1 O1 C2 C3 175.1(2) . .
Er1 O1 C2 C3 -0.5(5) 3_677 .
Er1 O3 C25 C24 -167.64(19) . .
Er1 O3 C25 C26 12.9(5) . .
Er1 O4 C27 C26 -15.9(5) . .
Er1 O4 C27 C28 164.7(2) . .
Er1 O5 C40 C39 159.8(2) . .
Er1 O5 C40 C41 -19.7(5) . .
Er1 O6 C42 C41 5.4(5) . .
Er1 O6 C42 C43 -174.5(2) . .
Er1 N1 C1 C2 5.6(3) . .
Er1 N1 C1 C6 -173.3(2) . .
Er1 N1 C9 C8 173.5(3) . .
Er1 N1 C9 C10 -5.5(4) . .
Er1 N2 C10 C9 -1.2(4) . .
Er1 N2 C11 C12 -144.0(3) . .
Er1 N2 C11 C16 36.3(4) . .
O1 Er1 O1 Er1 0.0 3_677 3_677
O1 Er1 O1 C2 -176.5(3) 3_677 .
O1 Er1 O3 C25 86.8(3) 3_677 .
O1 Er1 O3 C25 29.6(3) . .
O1 Er1 O4 C27 -126.1(3) . .
O1 Er1 O4 C27 -60.5(3) 3_677 .
O1 Er1 O5 C40 -77.8(3) 3_677 .
O1 Er1 O5 C40 -21.4(3) . .
O1 Er1 O6 C42 73.2(3) 3_677 .
O1 Er1 O6 C42 141.3(3) . .
O1 Er1 N1 C1 -8.2(3) 3_677 .
O1 Er1 N1 C1 -5.62(19) . .
O1 Er1 N1 C9 178.1(2) 3_677 .
O1 Er1 N1 C9 -179.3(3) . .
O1 Er1 N2 C10 -171.7(2) 3_677 .
O1 Er1 N2 C10 -4.5(3) . .
O1 Er1 N2 C11 169.8(2) . .
O1 Er1 N2 C11 2.6(4) 3_677 .
O1 C2 C3 C4 -178.0(3) . .
O2 C14 C15 C16 179.6(3) . .
O3 Er1 O1 Er1 62.39(13) . 3_677
O3 Er1 O1 C2 -114.1(2) . .
O3 Er1 O4 C27 18.8(3) . .
O3 Er1 O5 C40 -161.7(3) . .
O3 Er1 O6 C42 -12.5(4) . .
O3 Er1 N1 C1 119.7(2) . .
O3 Er1 N1 C9 -54.0(3) . .
O3 Er1 N2 C10 135.5(2) . .
O3 Er1 N2 C11 -50.3(2) . .
O3 C25 C26 C27 0.8(5) . .
O4 Er1 O1 Er1 108.38(10) . 3_677
O4 Er1 O1 C2 -68.2(2) . .
O4 Er1 O3 C25 -17.0(3) . .
O4 Er1 O5 C40 176.8(2) . .
O4 Er1 O6 C42 -175.2(3) . .
O4 Er1 N1 C1 74.0(2) . .
O4 Er1 N1 C9 -99.7(3) . .
O4 Er1 N2 C10 64.3(2) . .
O4 Er1 N2 C11 -121.4(2) . .
O4 C27 C28 C29 -176.7(3) . .
O4 C27 C28 C33 0.8(4) . .
O5 Er1 O1 Er1 -61.85(14) . 3_677
O5 Er1 O1 C2 121.6(2) . .
O5 Er1 O3 C25 174.6(3) . .
O5 Er1 O4 C27 41.1(4) . .
O5 Er1 O6 C42 -11.6(3) . .
O5 Er1 N1 C1 -138.68(19) . .
O5 Er1 N1 C9 47.6(3) . .
O5 Er1 N2 C10 -143.6(2) . .
O5 Er1 N2 C11 30.7(2) . .
O5 C40 C41 C42 4.0(5) . .
O6 Er1 O1 Er1 -101.37(10) . 3_677
O6 Er1 O1 C2 82.1(2) . .
O6 Er1 O3 C25 175.5(2) . .
O6 Er1 O4 C27 -169.9(3) . .
O6 Er1 O5 C40 18.7(3) . .
O6 Er1 N1 C1 -85.4(2) . .
O6 Er1 N1 C9 100.9(3) . .
O6 Er1 N2 C10 -72.0(2) . .
O6 Er1 N2 C11 102.3(2) . .
O6 C42 C43 C44 2.6(4) . .
O6 C42 C43 C48 -176.4(3) . .
N1 Er1 O1 Er1 -178.17(11) . 3_677
N1 Er1 O1 C2 5.3(2) . .
N1 Er1 O3 C25 -61.7(3) . .
N1 Er1 O4 C27 161.1(3) . .
N1 Er1 O5 C40 72.2(3) . .
N1 Er1 O6 C42 -146.9(3) . .
N1 Er1 N2 C10 -1.0(2) . .
N1 Er1 N2 C11 173.3(3) . .
N1 C1 C2 O1 -0.8(4) . .
N1 C1 C2 C3 179.5(3) . .
N1 C1 C6 C5 179.7(3) . .
N1 C1 C6 C7 -0.8(5) . .
N1 C9 C10 N2 4.2(5) . .
N2 Er1 O1 Er1 -174.80(8) . 3_677
N2 Er1 O1 C2 8.7(2) . .
N2 Er1 O3 C25 -111.2(3) . .
N2 Er1 O4 C27 100.5(3) . .
N2 Er1 O5 C40 112.7(3) . .
N2 Er1 O6 C42 -84.3(3) . .
N2 Er1 N1 C1 177.2(2) . .
N2 Er1 N1 C9 3.5(2) . .
N2 C11 C12 C13 179.5(3) . .
N2 C11 C16 C15 179.8(3) . .
C1 N1 C9 C8 0.0(5) . .
C1 N1 C9 C10 -179.0(3) . .
C1 C2 C3 C4 1.7(5) . .
C1 C6 C7 C8 0.2(6) . .
C2 C1 C6 C5 0.9(5) . .
C2 C1 C6 C7 -179.6(3) . .
C2 C3 C4 C5 -1.0(6) . .
C3 C4 C5 C6 0.1(6) . .
C4 C5 C6 C1 -0.1(5) . .
C4 C5 C6 C7 -179.5(4) . .
C5 C6 C7 C8 179.7(4) . .
C6 C1 C2 O1 178.1(3) . .
C6 C1 C2 C3 -1.6(4) . .
C6 C7 C8 C9 0.4(6) . .
C7 C8 C9 N1 -0.5(6) . .
C7 C8 C9 C10 178.4(4) . .
C8 C9 C10 N2 -174.8(4) . .
C9 N1 C1 C2 179.6(3) . .
C9 N1 C1 C6 0.7(4) . .
C10 N2 C11 C12 30.1(4) . .
C10 N2 C11 C16 -149.6(3) . .
C11 N2 C10 C9 -176.1(3) . .
C11 C12 C13 C14 0.9(6) . .
C12 C11 C16 C15 0.1(5) . .
C12 C13 C14 O2 179.7(4) . .
C12 C13 C14 C15 -0.2(6) . .
C13 C14 C15 C16 -0.5(5) . .
C14 O2 C17 C18 -177.4(3) . .
C14 C15 C16 C11 0.5(5) . .
C16 C11 C12 C13 -0.8(5) . .
C17 O2 C14 C13 175.3(4) . .
C17 O2 C14 C15 -4.8(5) . .
C19 C20 C21 C22 -1.3(8) . .
C19 C24 C25 O3 2.8(4) . .
C19 C24 C25 C26 -177.7(3) . .
C20 C19 C24 C23 0.7(6) . .
C20 C19 C24 C25 -179.2(3) . .
C20 C21 C22 C23 1.2(9) . .
C21 C22 C23 C24 -0.1(8) . .
C22 C23 C24 C19 -0.9(6) . .
C22 C23 C24 C25 179.1(4) . .
C23 C24 C25 O3 -177.1(3) . .
C23 C24 C25 C26 2.4(5) . .
C24 C19 C20 C21 0.3(6) . .
C24 C25 C26 C27 -178.6(3) . .
C25 C26 C27 O4 0.4(5) . .
C25 C26 C27 C28 179.8(3) . .
C26 C27 C28 C29 3.9(5) . .
C26 C27 C28 C33 -178.6(3) . .
C27 C28 C29 C30 179.1(3) . .
C27 C28 C33 C32 -178.9(4) . .
C28 C29 C30 C31 -0.5(6) . .
C29 C28 C33 C32 -1.3(6) . .
C29 C30 C31 C32 -1.0(7) . .
C30 C31 C32 C33 1.3(8) . .
C31 C32 C33 C28 -0.1(8) . .
C33 C28 C29 C30 1.6(5) . .
C34 C35 C36 C37 -0.7(6) . .
C34 C39 C40 O5 14.2(4) . .
C34 C39 C40 C41 -166.3(3) . .
C35 C34 C39 C38 0.0(5) . .
C35 C34 C39 C40 -176.1(3) . .
C35 C36 C37 C38 0.6(6) . .
C36 C37 C38 C39 -0.2(6) . .
C37 C38 C39 C34 -0.1(5) . .
C37 C38 C39 C40 175.9(3) . .
C38 C39 C40 O5 -161.6(3) . .
C38 C39 C40 C41 17.8(5) . .
C39 C34 C35 C36 0.4(6) . .
C39 C40 C41 C42 -175.4(3) . .
C40 C41 C42 O6 2.7(5) . .
C40 C41 C42 C43 -177.4(3) . .
C41 C42 C43 C44 -177.4(3) . .
C41 C42 C43 C48 3.7(5) . .
C42 C43 C44 C45 -178.7(3) . .
C42 C43 C48 C47 179.1(3) . .
C43 C44 C45 C46 -0.5(6) . .
C44 C43 C48 C47 0.1(6) . .
C44 C45 C46 C47 0.3(7) . .
C45 C46 C47 C48 0.1(7) . .
C46 C47 C48 C43 -0.4(7) . .
C48 C43 C44 C45 0.3(6) . .
