#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:52:43 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711777.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_7711777
loop_
_publ_author_name
'Filzah Ghazali, Nurul'
'Vignesh, Kuduva R.'
'Phonsri, Wasinee'
'Murray, Keith S.'
'Junk, Peter Courtney'
'Deacon, Glen B.'
'Turner, David Roger'
_publ_section_title
;
 Efficient synthetic route to heterobimetallic trinuclear complexes
 [Ln-Mn-Ln] and their single molecule magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02616C
_journal_year                    2022
_chemical_formula_moiety
'C36 H20 Cl4 Er N4 O4, C16 H36 NC16 H36 N, 3(H2 O), C2 H6 O'
_chemical_formula_sum            'C54 H68 Cl4 Er N5 O8'
_chemical_formula_weight         1224.19
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.593(5)
_cell_length_b                   22.512(5)
_cell_length_c                   22.757(5)
_cell_measurement_reflns_used    2098
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     11029(5)
_computing_cell_refinement       Saint
_computing_data_collection       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            126454
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.946
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.3015
_exptl_absorpt_correction_T_min  0.1776
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.056
_refine_diff_density_min         -2.110
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1266
_refine_ls_number_reflns         19172
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0717P)²+10.7711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18037
_reflns_number_total             19172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02616c2.cif
_cod_data_source_block           1Er
_cod_database_code               7711777
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81A-C80 = C80-C81
 1.5 with sigma of 0.02
 C97A-C96 = C96-C97
 1.5 with sigma of 0.02
 C98A-C97A = C98-C97
 1.5 with sigma of 0.02
 C98A-C96
 2.5 with sigma of 0.02
 C102-C101
 1.5 with sigma of 0.02
 C101-C100
 1.5 with sigma of 0.02
 C1B-C100 = C100-C101
 1.5 with sigma of 0.01
 C102-C101 = C1B-C1A
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1B) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98A) \\sim Ueq, Uanis(C98)
\\sim Ueq, Uanis(C97A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C80, C81, C82, C81A, C82A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C96, C97A, C97, C98A, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C102, C101, C100, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C100, C101, C1A, C1B, C102
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C96, C95
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H80C)=Sof(H80D)=Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82D)=
 Sof(H82E)=Sof(H82F)=1-FVAR(1)
 Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=FVAR(1)
 Sof(H95C)=Sof(H95D)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98D)=
 Sof(H98E)=Sof(H98F)=Sof(C96A)=Sof(H96C)=Sof(H96D)=1-FVAR(2)
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(2)
 Sof(H10C)=Sof(H10D)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=1-FVAR(3)
 Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,
 H80B), C80(H80C,H80D), C81(H81A,H81B), C83(H83A,H83B), C84(H84A,H84B),
 C85(H85A,H85B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B),
  C92(H92A,H92B), C93(H93A,H93B), C95(H95A,H95B), C95(H95C,H95D), C96(H96A,
 H96B), C97(H97A,H97B), C99(H99A,H99B), C100(H10A,H10B), C100(H10C,H10D),
 C101(H10E,H10F), C103(H10J,H10K), C104(H10L,H10M), C105(H10N,H10O), C81A(H81C,
 H81D), C97A(H97C,H97D), C1B(H1BA,H1BB), C96A(H96C,H96D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C39(H39), C40(H40), C41(H41),
 C44(H44), C45(H45), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C57(H57),
  C58(H58), C59(H59), C62(H62), C63(H63), C66(H66), C67(H67), C68(H68),
 C71(H71), C72(H72)
6.c Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C), C90(H90A,H90B,
 H90C), C94(H94A,H94B,H94C), C98(H98A,H98B,H98C), C102(H10G,H10H,H10I),
 C106(H10P,H10Q,H10R), C82A(H82D,H82E,H82F), C98A(H98D,H98E,H98F), C1A(H1AA,
 H1AB,H1AC)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 1.02065(2) 0.64128(2) 0.72551(2) 0.03146(6) Uani 1 1 d . . . . .
Cl1 Cl 1.23303(5) 0.89929(5) 0.79562(7) 0.0638(3) Uani 1 1 d . . . . .
Cl2 Cl 1.18867(6) 0.38576(6) 0.65011(8) 0.0789(4) Uani 1 1 d . . . . .
Cl3 Cl 0.80532(5) 0.42620(5) 0.52994(5) 0.0570(3) Uani 1 1 d . . . . .
Cl4 Cl 0.97316(7) 0.86349(7) 0.93705(7) 0.0810(4) Uani 1 1 d . . . . .
O1 O 1.05940(11) 0.70962(11) 0.67249(11) 0.0379(5) Uani 1 1 d . . . . .
O2 O 1.09256(11) 0.57285(12) 0.77780(11) 0.0402(6) Uani 1 1 d . . . . .
O3 O 0.93701(12) 0.64540(10) 0.63909(12) 0.0369(6) Uani 1 1 d . . . . .
O4 O 0.99286(13) 0.63707(12) 0.81300(13) 0.0455(6) Uani 1 1 d . . . . .
N1 N 1.10661(12) 0.70648(14) 0.79497(14) 0.0368(6) Uani 1 1 d . . . . .
N2 N 1.06330(12) 0.57846(13) 0.65506(13) 0.0335(6) Uani 1 1 d . . . . .
N3 N 0.95777(12) 0.54614(13) 0.70643(13) 0.0351(6) Uani 1 1 d . . . . .
N4 N 0.97165(13) 0.73686(15) 0.74691(14) 0.0412(7) Uani 1 1 d . . . . .
C1 C 1.09607(16) 0.75358(16) 0.69889(17) 0.0370(8) Uani 1 1 d . . . . .
C2 C 1.12351(14) 0.75278(15) 0.76464(17) 0.0358(7) Uani 1 1 d . . . . .
C3 C 1.13009(16) 0.70326(18) 0.85547(18) 0.0426(8) Uani 1 1 d . . . . .
H3 H 1.117957 0.671192 0.876409 0.051 Uiso 1 1 calc R . . . .
C4 C 1.17282(17) 0.7458(2) 0.89063(19) 0.0496(10) Uani 1 1 d . . . . .
H4 H 1.188742 0.742270 0.934197 0.060 Uiso 1 1 calc R . . . .
C5 C 1.19076(16) 0.79226(18) 0.8605(2) 0.0484(10) Uani 1 1 d . . . . .
H5 H 1.219608 0.820778 0.883431 0.058 Uiso 1 1 calc R . . . .
C6 C 1.16669(15) 0.79778(17) 0.79607(19) 0.0425(9) Uani 1 1 d . . . . .
C7 C 1.18036(17) 0.84333(17) 0.7597(2) 0.0476(10) Uani 1 1 d . . . . .
C8 C 1.1532(2) 0.84543(18) 0.6979(2) 0.0504(10) Uani 1 1 d . . . . .
H8 H 1.163239 0.877153 0.675032 0.061 Uiso 1 1 calc R . . . .
C9 C 1.11049(18) 0.80174(17) 0.6665(2) 0.0451(9) Uani 1 1 d . . . . .
H9 H 1.091410 0.804917 0.623197 0.054 Uiso 1 1 calc R . . . .
C10 C 1.11416(14) 0.53007(16) 0.75042(18) 0.0373(8) Uani 1 1 d . . . . .
C11 C 1.10007(14) 0.53188(15) 0.68474(17) 0.0358(7) Uani 1 1 d . . . . .
C12 C 1.04994(16) 0.58266(17) 0.59454(17) 0.0398(8) Uani 1 1 d . . . . .
H12 H 1.025087 0.615079 0.574344 0.048 Uiso 1 1 calc R . . . .
C13 C 1.07064(18) 0.54155(18) 0.55837(19) 0.0463(9) Uani 1 1 d . . . . .
H13 H 1.060310 0.546631 0.514982 0.056 Uiso 1 1 calc R . . . .
C14 C 1.10596(19) 0.49405(18) 0.5868(2) 0.0503(10) Uani 1 1 d . . . . .
H14 H 1.119113 0.465261 0.562880 0.060 Uiso 1 1 calc R . . . .
C15 C 1.12271(16) 0.48797(16) 0.6514(2) 0.0430(8) Uani 1 1 d . . . . .
C16 C 1.16025(18) 0.44179(18) 0.6874(2) 0.0533(11) Uani 1 1 d . . . . .
C17 C 1.17335(18) 0.44014(18) 0.7499(2) 0.0537(11) Uani 1 1 d . . . . .
H17 H 1.198411 0.408899 0.772440 0.064 Uiso 1 1 calc R . . . .
C18 C 1.15067(17) 0.48348(17) 0.7815(2) 0.0464(9) Uani 1 1 d . . . . .
H18 H 1.160430 0.480987 0.825092 0.056 Uiso 1 1 calc R . . . .
C19 C 0.90539(14) 0.59785(15) 0.61408(16) 0.0334(7) Uani 1 1 d . . . . .
C20 C 0.91570(14) 0.54335(15) 0.64873(15) 0.0319(7) Uani 1 1 d . . . . .
C21 C 0.96723(16) 0.49833(18) 0.74149(18) 0.0442(9) Uani 1 1 d . . . . .
H21 H 0.995594 0.500610 0.781935 0.053 Uiso 1 1 calc R . . . .
C22 C 0.93694(18) 0.44401(19) 0.7214(2) 0.0510(10) Uani 1 1 d . . . . .
H22 H 0.944094 0.410707 0.748261 0.061 Uiso 1 1 calc R . . . .
C23 C 0.89706(18) 0.43968(18) 0.6626(2) 0.0468(9) Uani 1 1 d . . . . .
H23 H 0.877944 0.402718 0.647987 0.056 Uiso 1 1 calc R . . . .
C24 C 0.88442(15) 0.48966(16) 0.62416(17) 0.0369(7) Uani 1 1 d . . . . .
C25 C 0.84230(16) 0.49197(17) 0.56345(17) 0.0407(8) Uani 1 1 d . . . . .
C26 C 0.83072(16) 0.54381(18) 0.53118(17) 0.0423(8) Uani 1 1 d . . . . .
H26 H 0.800993 0.544399 0.491379 0.051 Uiso 1 1 calc R . . . .
C27 C 0.86201(16) 0.59657(17) 0.55571(17) 0.0394(8) Uani 1 1 d . . . . .
H27 H 0.853328 0.631988 0.531936 0.047 Uiso 1 1 calc R . . . .
C28 C 0.98541(16) 0.68728(19) 0.84174(18) 0.0454(9) Uani 1 1 d . . . . .
C29 C 0.97425(15) 0.74113(18) 0.80761(18) 0.0431(9) Uani 1 1 d . . . . .
C30 C 0.95913(17) 0.78565(19) 0.7121(2) 0.0482(9) Uani 1 1 d . . . . .
H30 H 0.956738 0.782586 0.669804 0.058 Uiso 1 1 calc R . . . .
C31 C 0.9493(2) 0.8416(2) 0.7354(2) 0.0564(11) Uani 1 1 d . . . . .
H31 H 0.939141 0.875229 0.709016 0.068 Uiso 1 1 calc R . . . .
C32 C 0.9546(2) 0.8466(2) 0.7967(2) 0.0590(12) Uani 1 1 d . . . . .
H32 H 0.949286 0.884349 0.813106 0.071 Uiso 1 1 calc R . . . .
C33 C 0.96771(17) 0.7971(2) 0.8355(2) 0.0496(10) Uani 1 1 d . . . . .
C34 C 0.97538(19) 0.7964(2) 0.8990(2) 0.0583(11) Uani 1 1 d . . . . .
C35 C 0.9848(2) 0.7451(2) 0.9326(2) 0.0613(12) Uani 1 1 d . . . . .
H35 H 0.988181 0.746272 0.975197 0.074 Uiso 1 1 calc R . . . .
C36 C 0.9896(2) 0.6894(2) 0.9039(2) 0.0563(11) Uani 1 1 d . . . . .
H36 H 0.995675 0.653874 0.927389 0.068 Uiso 1 1 calc R . . . .
Er2 Er 0.54170(2) 0.84974(2) 0.24938(2) 0.02704(6) Uani 1 1 d . . . . .
Cl5 Cl 0.32595(4) 0.69779(6) -0.01398(5) 0.0567(3) Uani 1 1 d . . . . .
Cl6 Cl 0.43090(5) 0.96078(6) 0.50193(5) 0.0623(3) Uani 1 1 d . . . . .
Cl7 Cl 0.73954(6) 1.09576(5) 0.40982(7) 0.0700(3) Uani 1 1 d . . . . .
Cl8 Cl 0.64824(7) 0.61853(5) 0.08005(7) 0.0750(4) Uani 1 1 d . . . . .
O5 O 0.45766(11) 0.87682(11) 0.16823(11) 0.0380(5) Uani 1 1 d . . . . .
O6 O 0.51765(10) 0.80990(10) 0.33195(10) 0.0315(5) Uani 1 1 d . . . . .
O7 O 0.57958(11) 0.93634(10) 0.22247(11) 0.0354(5) Uani 1 1 d . . . . .
O8 O 0.61360(10) 0.77585(10) 0.27434(10) 0.0330(5) Uani 1 1 d . . . . .
N5 N 0.47440(11) 0.76235(12) 0.19903(12) 0.0296(6) Uani 1 1 d . . . . .
N6 N 0.48888(12) 0.92345(12) 0.30043(14) 0.0333(6) Uani 1 1 d . . . . .
N7 N 0.62535(12) 0.89686(12) 0.33820(12) 0.0302(6) Uani 1 1 d . . . . .
N8 N 0.57532(12) 0.81374(13) 0.15781(13) 0.0334(6) Uani 1 1 d . . . . .
C37 C 0.42678(15) 0.83809(17) 0.12707(16) 0.0350(7) Uani 1 1 d . . . . .
C38 C 0.43466(14) 0.77604(16) 0.14159(14) 0.0313(7) Uani 1 1 d . . . . .
C39 C 0.48212(14) 0.70608(15) 0.21558(15) 0.0327(7) Uani 1 1 d . . . . .
H39 H 0.509355 0.696619 0.255267 0.039 Uiso 1 1 calc R . . . .
C40 C 0.45170(16) 0.65937(17) 0.17695(18) 0.0393(8) Uani 1 1 d . . . . .
H40 H 0.457670 0.619458 0.191074 0.047 Uiso 1 1 calc R . . . .
C41 C 0.41359(16) 0.67175(17) 0.11910(17) 0.0408(8) Uani 1 1 d . . . . .
H41 H 0.393862 0.640381 0.092384 0.049 Uiso 1 1 calc R . . . .
C42 C 0.40363(14) 0.73117(17) 0.09916(16) 0.0365(8) Uani 1 1 d . . . . .
C43 C 0.36438(15) 0.75081(19) 0.04058(16) 0.0419(9) Uani 1 1 d . . . . .
C44 C 0.35681(16) 0.8097(2) 0.02658(17) 0.0466(9) Uani 1 1 d . . . . .
H44 H 0.330235 0.821318 -0.012694 0.056 Uiso 1 1 calc R . . . .
C45 C 0.38722(17) 0.85349(18) 0.06865(18) 0.0439(9) Uani 1 1 d . . . . .
H45 H 0.380961 0.894187 0.057442 0.053 Uiso 1 1 calc R . . . .
C46 C 0.49724(15) 0.84241(15) 0.37027(16) 0.0313(7) Uani 1 1 d . . . . .
C47 C 0.48141(14) 0.90356(15) 0.35505(15) 0.0329(7) Uani 1 1 d . . . . .
C48 C 0.47443(16) 0.97818(17) 0.2835(2) 0.0438(9) Uani 1 1 d . . . . .
H48 H 0.479602 0.991573 0.245764 0.053 Uiso 1 1 calc R . . . .
C49 C 0.45109(18) 1.01895(18) 0.3193(2) 0.0539(11) Uani 1 1 d . . . . .
H49 H 0.440368 1.058408 0.305288 0.065 Uiso 1 1 calc R . . . .
C50 C 0.44448(17) 1.00008(19) 0.3742(2) 0.0524(11) Uani 1 1 d . . . . .
H50 H 0.429876 1.026880 0.398974 0.063 Uiso 1 1 calc R . . . .
C51 C 0.45927(15) 0.94091(16) 0.39430(18) 0.0389(8) Uani 1 1 d . . . . .
C52 C 0.45463(16) 0.91611(19) 0.45029(18) 0.0447(9) Uani 1 1 d . . . . .
C53 C 0.46916(17) 0.85792(18) 0.46469(18) 0.0425(9) Uani 1 1 d . . . . .
H53 H 0.465474 0.842195 0.502156 0.051 Uiso 1 1 calc R . . . .
C54 C 0.48957(15) 0.82082(17) 0.42475(16) 0.0375(7) Uani 1 1 d . . . . .
H54 H 0.498261 0.780228 0.435301 0.045 Uiso 1 1 calc R . . . .
C55 C 0.61451(15) 0.97301(15) 0.26321(17) 0.0343(7) Uani 1 1 d . . . . .
C56 C 0.64104(14) 0.95319(15) 0.32560(16) 0.0318(7) Uani 1 1 d . . . . .
C57 C 0.64890(15) 0.87555(17) 0.39455(16) 0.0361(7) Uani 1 1 d . . . . .
H57 H 0.637485 0.836589 0.402971 0.043 Uiso 1 1 calc R . . . .
C58 C 0.69029(17) 0.90806(19) 0.44289(18) 0.0455(9) Uani 1 1 d . . . . .
H58 H 0.707343 0.890759 0.482518 0.055 Uiso 1 1 calc R . . . .
C59 C 0.70539(17) 0.96498(18) 0.43161(18) 0.0454(9) Uani 1 1 d . . . . .
H59 H 0.732513 0.987699 0.463847 0.055 Uiso 1 1 calc R . . . .
C60 C 0.68094(16) 0.98993(16) 0.37251(18) 0.0391(8) Uani 1 1 d . . . . .
C61 C 0.69249(17) 1.04817(17) 0.3547(2) 0.0475(9) Uani 1 1 d . . . . .
C62 C 0.66665(18) 1.06788(17) 0.2963(2) 0.0507(10) Uani 1 1 d . . . . .
H62 H 0.674652 1.107404 0.286200 0.061 Uiso 1 1 calc R . . . .
C63 C 0.62816(18) 1.03121(17) 0.2500(2) 0.0452(9) Uani 1 1 d . . . . .
H63 H 0.611263 1.046248 0.209372 0.054 Uiso 1 1 calc R . . . .
C64 C 0.62324(14) 0.74047(15) 0.23301(16) 0.0329(7) Uani 1 1 d . . . . .
C65 C 0.60317(14) 0.75920(15) 0.16877(16) 0.0323(7) Uani 1 1 d . . . . .
C66 C 0.55647(16) 0.83376(18) 0.09991(16) 0.0400(8) Uani 1 1 d . . . . .
H66 H 0.537442 0.871770 0.092010 0.048 Uiso 1 1 calc R . . . .
C67 C 0.56382(19) 0.80033(19) 0.04966(17) 0.0474(9) Uani 1 1 d . . . . .
H67 H 0.550231 0.816035 0.009012 0.057 Uiso 1 1 calc R . . . .
C68 C 0.59054(19) 0.74550(19) 0.06030(19) 0.0480(10) Uani 1 1 d . . . . .
H68 H 0.595433 0.722796 0.026889 0.058 Uiso 1 1 calc R . . . .
C69 C 0.61099(16) 0.72230(17) 0.12073(17) 0.0393(8) Uani 1 1 d . . . . .
C70 C 0.63926(19) 0.66585(17) 0.1378(2) 0.0468(9) Uani 1 1 d . . . . .
C71 C 0.65860(19) 0.64817(16) 0.1977(2) 0.0460(10) Uani 1 1 d . . . . .
H71 H 0.677527 0.610293 0.207684 0.055 Uiso 1 1 calc R . . . .
C72 C 0.65124(16) 0.68480(17) 0.24559(19) 0.0418(8) Uani 1 1 d . . . . .
H72 H 0.665624 0.671185 0.287020 0.050 Uiso 1 1 calc R . . . .
N9 N 0.28812(12) 0.83449(16) 0.23536(13) 0.0379(7) Uani 1 1 d . . . . .
C75 C 0.25409(16) 0.85297(16) 0.28078(18) 0.0374(8) Uani 1 1 d . . . . .
H75A H 0.214616 0.872151 0.257135 0.045 Uiso 1 1 calc R . . . .
H75B H 0.243229 0.816478 0.299497 0.045 Uiso 1 1 calc R . . . .
C76 C 0.28759(16) 0.89465(18) 0.33273(18) 0.0439(8) Uani 1 1 d . . . . .
H76A H 0.296384 0.932939 0.315672 0.053 Uiso 1 1 calc R . . . .
H76B H 0.327502 0.876902 0.357348 0.053 Uiso 1 1 calc R . . . .
C77 C 0.24544(17) 0.90464(18) 0.37334(18) 0.0454(9) Uani 1 1 d . . . . .
H77A H 0.202874 0.913247 0.346429 0.054 Uiso 1 1 calc R . . . .
H77B H 0.243689 0.867477 0.396005 0.054 Uiso 1 1 calc R . . . .
C78 C 0.2662(2) 0.9549(3) 0.4196(2) 0.0733(15) Uani 1 1 d . . . . .
H78A H 0.275307 0.990195 0.398687 0.110 Uiso 1 1 calc GR . . . .
H78B H 0.303637 0.942814 0.452276 0.110 Uiso 1 1 calc GR . . . .
H78C H 0.233045 0.964043 0.437704 0.110 Uiso 1 1 calc GR . . . .
C79 C 0.31123(17) 0.88914(19) 0.2087(2) 0.0496(10) Uani 1 1 d . . . . .
H79A H 0.340104 0.911476 0.243005 0.059 Uiso 1 1 calc R . . . .
H79B H 0.335130 0.875468 0.181238 0.059 Uiso 1 1 calc R . . . .
C80 C 0.2605(2) 0.9314(2) 0.1724(2) 0.0613(12) Uani 1 1 d D U . . .
H80A H 0.225954 0.907536 0.145727 0.074 Uiso 0.478(12) 1 calc R . P A 1
H80B H 0.244263 0.953325 0.201949 0.074 Uiso 0.478(12) 1 calc R . P A 1
H80C H 0.231037 0.940206 0.195757 0.074 Uiso 0.522(12) 1 calc R . P A 2
H80D H 0.237267 0.913847 0.132152 0.074 Uiso 0.522(12) 1 calc R . P A 2
C81 C 0.2801(6) 0.9748(6) 0.1336(5) 0.055(3) Uani 0.478(12) 1 d D U P A 1
H81A H 0.244196 0.997337 0.107200 0.066 Uiso 0.478(12) 1 calc R . P A 1
H81B H 0.302038 0.955234 0.107255 0.066 Uiso 0.478(12) 1 calc R . P A 1
C82 C 0.3253(5) 1.0164(6) 0.1832(6) 0.079(4) Uani 0.478(12) 1 d . U P A 1
H82A H 0.332379 1.053231 0.163367 0.118 Uiso 0.478(12) 1 calc GR . P A 1
H82B H 0.364940 0.996001 0.201304 0.118 Uiso 0.478(12) 1 calc GR . P A 1
H82C H 0.306504 1.025795 0.215653 0.118 Uiso 0.478(12) 1 calc GR . P A 1
C83 C 0.24142(16) 0.79847(19) 0.18540(17) 0.0440(9) Uani 1 1 d . . . . .
H83A H 0.202656 0.821891 0.170335 0.053 Uiso 1 1 calc R . . . .
H83B H 0.231370 0.761849 0.204496 0.053 Uiso 1 1 calc R . . . .
C84 C 0.26217(19) 0.7807(3) 0.1298(2) 0.0605(12) Uani 1 1 d . . . . .
H84A H 0.298523 0.753900 0.143445 0.073 Uiso 1 1 calc R . . . .
H84B H 0.274928 0.816601 0.111614 0.073 Uiso 1 1 calc R . . . .
C85 C 0.20958(19) 0.7492(2) 0.08073(18) 0.0522(10) Uani 1 1 d . . . . .
H85A H 0.225854 0.735054 0.047436 0.063 Uiso 1 1 calc R . . . .
H85B H 0.196635 0.713889 0.099683 0.063 Uiso 1 1 calc R . . . .
C86 C 0.1523(2) 0.7880(2) 0.0521(2) 0.0558(10) Uani 1 1 d . . . . .
H86A H 0.123380 0.766742 0.017646 0.084 Uiso 1 1 calc GR . . . .
H86B H 0.165130 0.825150 0.037069 0.084 Uiso 1 1 calc GR . . . .
H86C H 0.131757 0.796959 0.083327 0.084 Uiso 1 1 calc GR . . . .
C87 C 0.34558(15) 0.79760(17) 0.26663(18) 0.0408(8) Uani 1 1 d . . . . .
H87A H 0.377923 0.824673 0.291829 0.049 Uiso 1 1 calc R . . . .
H87B H 0.361457 0.780804 0.234117 0.049 Uiso 1 1 calc R . . . .
C88 C 0.33761(16) 0.74663(17) 0.30793(18) 0.0408(8) Uani 1 1 d . . . . .
H88A H 0.332411 0.762803 0.346520 0.049 Uiso 1 1 calc R . . . .
H88B H 0.299936 0.723519 0.286609 0.049 Uiso 1 1 calc R . . . .
C89 C 0.39442(16) 0.70628(16) 0.32305(17) 0.0399(8) Uani 1 1 d . . . . .
H89A H 0.432284 0.731184 0.332982 0.048 Uiso 1 1 calc R . . . .
H89B H 0.393003 0.682380 0.286131 0.048 Uiso 1 1 calc R . . . .
C90 C 0.3989(2) 0.6643(2) 0.3771(2) 0.0543(10) Uani 1 1 d . . . . .
H90A H 0.361012 0.640370 0.368230 0.081 Uiso 1 1 calc GR . . . .
H90B H 0.403768 0.687616 0.414647 0.081 Uiso 1 1 calc GR . . . .
H90C H 0.434894 0.638097 0.383051 0.081 Uiso 1 1 calc GR . . . .
N10 N 0.78454(14) 0.8675(2) 0.24507(19) 0.0590(10) Uani 1 1 d . . . . .
C91 C 0.7264(2) 0.8989(3) 0.2030(3) 0.0777(17) Uani 1 1 d . . . . .
H91A H 0.694846 0.868070 0.184987 0.093 Uiso 1 1 calc R . . . .
H91B H 0.709309 0.924559 0.229277 0.093 Uiso 1 1 calc R . . . .
C92 C 0.73423(19) 0.9361(2) 0.1513(2) 0.0532(10) Uani 1 1 d . . . . .
H92A H 0.751964 0.911611 0.124670 0.064 Uiso 1 1 calc R . . . .
H92B H 0.763367 0.969085 0.168305 0.064 Uiso 1 1 calc R . . . .
C93 C 0.6720(2) 0.9610(3) 0.1135(3) 0.092(2) Uani 1 1 d . . . . .
H93A H 0.643983 0.927408 0.095759 0.110 Uiso 1 1 calc R . . . .
H93B H 0.653555 0.982793 0.141523 0.110 Uiso 1 1 calc R . . . .
C94 C 0.6740(2) 1.0018(3) 0.0622(3) 0.0784(15) Uani 1 1 d . . . . .
H94A H 0.691869 0.980719 0.033903 0.118 Uiso 1 1 calc GR . . . .
H94B H 0.699721 1.036417 0.079329 0.118 Uiso 1 1 calc GR . . . .
H94C H 0.631806 1.014816 0.039878 0.118 Uiso 1 1 calc GR . . . .
C95 C 0.81307(19) 0.8269(3) 0.2084(3) 0.0677(13) Uani 1 1 d . U . . .
H95A H 0.844466 0.802217 0.238181 0.081 Uiso 0.486(13) 1 calc R . P B 1
H95B H 0.835748 0.852163 0.186781 0.081 Uiso 0.486(13) 1 calc R . P B 1
H95C H 0.855356 0.815244 0.233742 0.081 Uiso 0.514(13) 1 calc R . P B 2
H95D H 0.816508 0.847990 0.171379 0.081 Uiso 0.514(13) 1 calc R . P B 2
C96 C 0.7713(5) 0.7849(5) 0.1603(6) 0.062(3) Uani 0.486(13) 1 d D U P B 1
H96A H 0.734881 0.807115 0.134560 0.074 Uiso 0.486(13) 1 calc R . P B 1
H96B H 0.755991 0.752787 0.181724 0.074 Uiso 0.486(13) 1 calc R . P B 1
C97 C 0.8070(5) 0.7568(6) 0.1180(6) 0.066(3) Uani 0.486(13) 1 d D U P B 1
H97A H 0.816529 0.787995 0.091570 0.080 Uiso 0.486(13) 1 calc R . P B 1
H97B H 0.846785 0.739739 0.143849 0.080 Uiso 0.486(13) 1 calc R . P B 1
C98 C 0.7687(6) 0.7091(7) 0.0783(6) 0.091(5) Uani 0.486(13) 1 d D U P B 1
H98A H 0.738018 0.727211 0.042793 0.136 Uiso 0.486(13) 1 calc GR . P B 1
H98B H 0.747283 0.686171 0.102330 0.136 Uiso 0.486(13) 1 calc GR . P B 1
H98C H 0.795799 0.682633 0.063778 0.136 Uiso 0.486(13) 1 calc GR . P B 1
C99 C 0.8340(2) 0.9126(2) 0.2755(2) 0.0559(11) Uani 1 1 d . U . . .
H99A H 0.872437 0.891196 0.297949 0.067 Uiso 1 1 calc R . . . .
H99B H 0.843174 0.936797 0.243017 0.067 Uiso 1 1 calc R . . . .
C100 C 0.8168(3) 0.9538(2) 0.3199(3) 0.0826(16) Uani 1 1 d D U . . .
H10A H 0.775799 0.971962 0.299418 0.099 Uiso 0.599(12) 1 calc R . P C 1
H10B H 0.813404 0.930795 0.355852 0.099 Uiso 0.599(12) 1 calc R . P C 1
H10C H 0.803084 0.930189 0.350152 0.099 Uiso 0.401(12) 1 calc R . P C 2
H10D H 0.781842 0.979528 0.297092 0.099 Uiso 0.401(12) 1 calc R . P C 2
C101 C 0.8639(7) 1.0010(6) 0.3411(9) 0.123(6) Uani 0.599(12) 1 d D U P C 1
H10E H 0.847844 1.033738 0.361053 0.147 Uiso 0.599(12) 1 calc R . P C 1
H10F H 0.876501 1.017250 0.306313 0.147 Uiso 0.599(12) 1 calc R . P C 1
C102 C 0.9167(5) 0.9703(6) 0.3862(6) 0.109(4) Uani 0.599(12) 1 d D U P C 1
H10G H 0.900611 0.940358 0.408665 0.163 Uiso 0.599(12) 1 calc GR . P C 1
H10H H 0.941582 0.999403 0.415399 0.163 Uiso 0.599(12) 1 calc GR . P C 1
H10I H 0.942597 0.950972 0.364236 0.163 Uiso 0.599(12) 1 calc GR . P C 1
C103 C 0.7631(2) 0.8331(3) 0.2924(3) 0.0713(15) Uani 1 1 d . . . . .
H10J H 0.732106 0.803321 0.270100 0.086 Uiso 1 1 calc R . . . .
H10K H 0.741625 0.861033 0.312601 0.086 Uiso 1 1 calc R . . . .
C104 C 0.81316(19) 0.8009(2) 0.3425(2) 0.0625(12) Uani 1 1 d . . . . .
H10L H 0.845733 0.829450 0.364390 0.075 Uiso 1 1 calc R . . . .
H10M H 0.832752 0.769948 0.323667 0.075 Uiso 1 1 calc R . . . .
C105 C 0.7839(2) 0.7724(2) 0.3879(3) 0.0701(14) Uani 1 1 d . . . . .
H10N H 0.760909 0.803313 0.403057 0.084 Uiso 1 1 calc R . . . .
H10O H 0.753503 0.742154 0.365851 0.084 Uiso 1 1 calc R . . . .
C106 C 0.8305(3) 0.7433(2) 0.4430(3) 0.0709(13) Uani 1 1 d . . . . .
H10P H 0.855482 0.714544 0.428506 0.106 Uiso 1 1 calc GR . . . .
H10Q H 0.808254 0.722819 0.467967 0.106 Uiso 1 1 calc GR . . . .
H10R H 0.857703 0.773743 0.468051 0.106 Uiso 1 1 calc GR . . . .
C81A C 0.2962(5) 0.9908(5) 0.1628(6) 0.059(3) Uani 0.522(12) 1 d D U P A 2
H81C H 0.264863 1.021708 0.144303 0.071 Uiso 0.522(12) 1 calc R . P A 2
H81D H 0.321549 1.005446 0.203708 0.071 Uiso 0.522(12) 1 calc R . P A 2
C82A C 0.3367(4) 0.9835(4) 0.1236(5) 0.067(3) Uani 0.522(12) 1 d . U P A 2
H82D H 0.312109 0.969537 0.082739 0.101 Uiso 0.522(12) 1 calc GR . P A 2
H82E H 0.369195 0.954350 0.142396 0.101 Uiso 0.522(12) 1 calc GR . P A 2
H82F H 0.355977 1.021685 0.119653 0.101 Uiso 0.522(12) 1 calc GR . P A 2
C97A C 0.7941(5) 0.7307(5) 0.1470(6) 0.076(4) Uani 0.514(13) 1 d D U P B 2
H97C H 0.839150 0.723403 0.165708 0.091 Uiso 0.514(13) 1 calc R . P B 2
H97D H 0.772420 0.691926 0.141050 0.091 Uiso 0.514(13) 1 calc R . P B 2
C98A C 0.7829(12) 0.7608(9) 0.0872(8) 0.141(8) Uani 0.514(13) 1 d D U P B 2
H98D H 0.790820 0.803391 0.094034 0.212 Uiso 0.514(13) 1 calc GR . P B 2
H98E H 0.739700 0.754523 0.062217 0.212 Uiso 0.514(13) 1 calc GR . P B 2
H98F H 0.810788 0.744384 0.065679 0.212 Uiso 0.514(13) 1 calc GR . P B 2
C1A C 0.8916(9) 1.0243(8) 0.4172(7) 0.101(6) Uani 0.401(12) 1 d D U P C 2
H1AA H 0.856313 1.047087 0.421762 0.152 Uiso 0.401(12) 1 calc GR . P C 2
H1AB H 0.926301 1.051326 0.419517 0.152 Uiso 0.401(12) 1 calc GR . P C 2
H1AC H 0.904497 0.994864 0.450368 0.152 Uiso 0.401(12) 1 calc GR . P C 2
C1B C 0.8723(8) 0.9921(7) 0.3536(7) 0.075(4) Uani 0.401(12) 1 d D U P C 2
H1BA H 0.872421 1.024029 0.323809 0.090 Uiso 0.401(12) 1 calc R . P C 2
H1BB H 0.908589 0.966824 0.355126 0.090 Uiso 0.401(12) 1 calc R . P C 2
C96A C 0.7708(7) 0.7688(9) 0.1879(7) 0.104(6) Uani 0.514(13) 1 d . . P B 2
H96C H 0.770612 0.745981 0.225032 0.124 Uiso 0.514(13) 1 calc R . P B 2
H96D H 0.727553 0.780875 0.166194 0.124 Uiso 0.514(13) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1 Er1 O2 113.67(9) . . ?
O1 Er1 N1 66.43(9) . . ?
O1 Er1 N2 76.23(9) . . ?
O1 Er1 N3 139.71(9) . . ?
O1 Er1 N4 77.86(10) . . ?
O2 Er1 N1 77.26(9) . . ?
O2 Er1 N2 66.94(9) . . ?
O2 Er1 N3 78.06(9) . . ?
O2 Er1 N4 138.86(9) . . ?
O3 Er1 O1 82.37(9) . . ?
O3 Er1 O2 138.32(9) . . ?
O3 Er1 N1 141.65(9) . . ?
O3 Er1 N2 81.47(9) . . ?
O3 Er1 N3 67.13(9) . . ?
O3 Er1 N4 80.51(9) . . ?
O4 Er1 O1 138.14(9) . . ?
O4 Er1 O2 81.80(10) . . ?
O4 Er1 O3 112.46(10) . . ?
O4 Er1 N1 80.91(10) . . ?
O4 Er1 N2 142.40(10) . . ?
O4 Er1 N3 79.90(9) . . ?
O4 Er1 N4 67.21(10) . . ?
N2 Er1 N1 110.31(9) . . ?
N3 Er1 N1 150.56(10) . . ?
N3 Er1 N2 73.81(9) . . ?
N3 Er1 N4 119.73(9) . . ?
N4 Er1 N1 71.85(9) . . ?
N4 Er1 N2 150.08(10) . . ?
C1 O1 Er1 123.7(2) . . ?
C10 O2 Er1 123.4(2) . . ?
C19 O3 Er1 122.6(2) . . ?
C28 O4 Er1 120.2(2) . . ?
C2 N1 Er1 113.6(2) . . ?
C3 N1 Er1 127.0(3) . . ?
C3 N1 C2 118.9(3) . . ?
C11 N2 Er1 113.7(2) . . ?
C12 N2 Er1 127.5(2) . . ?
C12 N2 C11 118.5(3) . . ?
C20 N3 Er1 113.1(2) . . ?
C21 N3 Er1 127.4(2) . . ?
C21 N3 C20 118.8(3) . . ?
C29 N4 Er1 111.5(2) . . ?
C30 N4 Er1 127.7(3) . . ?
C30 N4 C29 118.6(3) . . ?
O1 C1 C2 118.7(3) . . ?
O1 C1 C9 123.8(3) . . ?
C9 C1 C2 117.5(3) . . ?
N1 C2 C1 115.9(3) . . ?
N1 C2 C6 122.5(3) . . ?
C1 C2 C6 121.5(3) . . ?
N1 C3 H3 118.7 . . ?
N1 C3 C4 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C2 116.5(4) . . ?
C5 C6 C7 126.3(4) . . ?
C7 C6 C2 117.2(4) . . ?
C6 C7 Cl1 119.2(4) . . ?
C8 C7 Cl1 119.2(3) . . ?
C8 C7 C6 121.6(4) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C1 C9 C8 120.3(4) . . ?
C1 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O2 C10 C11 118.4(3) . . ?
O2 C10 C18 124.0(4) . . ?
C18 C10 C11 117.6(3) . . ?
N2 C11 C10 116.3(3) . . ?
N2 C11 C15 121.6(3) . . ?
C10 C11 C15 122.1(3) . . ?
N2 C12 H12 118.3 . . ?
N2 C12 C13 123.4(4) . . ?
C13 C12 H12 118.3 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C11 117.3(3) . . ?
C14 C15 C16 126.3(4) . . ?
C16 C15 C11 116.4(4) . . ?
C15 C16 Cl2 119.2(4) . . ?
C17 C16 Cl2 119.4(3) . . ?
C17 C16 C15 121.3(4) . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C10 C18 C17 121.2(4) . . ?
C10 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
O3 C19 C20 118.7(3) . . ?
O3 C19 C27 124.2(3) . . ?
C27 C19 C20 117.1(3) . . ?
N3 C20 C19 115.9(3) . . ?
N3 C20 C24 122.2(3) . . ?
C24 C20 C19 122.0(3) . . ?
N3 C21 H21 118.7 . . ?
N3 C21 C22 122.6(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C20 116.9(3) . . ?
C23 C24 C25 125.9(3) . . ?
C25 C24 C20 117.1(3) . . ?
C24 C25 Cl3 118.8(3) . . ?
C26 C25 Cl3 120.0(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C19 C27 C26 121.3(3) . . ?
C19 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
O4 C28 C29 118.7(3) . . ?
O4 C28 C36 123.1(4) . . ?
C36 C28 C29 118.2(4) . . ?
N4 C29 C28 116.0(3) . . ?
N4 C29 C33 121.9(4) . . ?
C28 C29 C33 122.1(4) . . ?
N4 C30 H30 118.6 . . ?
N4 C30 C31 122.8(4) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(4) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C29 116.7(4) . . ?
C32 C33 C34 126.6(4) . . ?
C34 C33 C29 116.7(4) . . ?
C33 C34 Cl4 119.2(4) . . ?
C35 C34 Cl4 118.4(4) . . ?
C35 C34 C33 122.4(4) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C28 C36 C35 120.3(5) . . ?
C28 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
O5 Er2 N5 66.81(9) . . ?
O5 Er2 N6 78.72(9) . . ?
O5 Er2 N7 139.76(9) . . ?
O5 Er2 N8 78.81(9) . . ?
O6 Er2 O5 114.84(9) . . ?
O6 Er2 N5 78.94(8) . . ?
O6 Er2 N6 67.48(9) . . ?
O6 Er2 N7 79.36(8) . . ?
O6 Er2 N8 138.36(9) . . ?
O7 Er2 O5 80.99(9) . . ?
O7 Er2 O6 139.00(8) . . ?
O7 Er2 N5 139.63(9) . . ?
O7 Er2 N6 80.24(9) . . ?
O7 Er2 N7 66.97(9) . . ?
O7 Er2 N8 79.86(9) . . ?
O8 Er2 O5 138.58(9) . . ?
O8 Er2 O6 80.67(8) . . ?
O8 Er2 O7 113.18(8) . . ?
O8 Er2 N5 80.23(9) . . ?
O8 Er2 N6 140.17(9) . . ?
O8 Er2 N7 78.71(9) . . ?
O8 Er2 N8 66.75(9) . . ?
N5 Er2 N7 151.83(9) . . ?
N5 Er2 N8 70.83(8) . . ?
N6 Er2 N5 114.55(8) . . ?
N6 Er2 N7 72.60(9) . . ?
N6 Er2 N8 151.95(9) . . ?
N7 Er2 N8 116.57(8) . . ?
C37 O5 Er2 121.9(2) . . ?
C46 O6 Er2 122.7(2) . . ?
C55 O7 Er2 122.8(2) . . ?
C64 O8 Er2 122.1(2) . . ?
C38 N5 Er2 112.6(2) . . ?
C39 N5 Er2 127.4(2) . . ?
C39 N5 C38 118.5(3) . . ?
C47 N6 Er2 113.9(2) . . ?
C48 N6 Er2 126.6(3) . . ?
C48 N6 C47 119.1(3) . . ?
C56 N7 Er2 113.4(2) . . ?
C57 N7 Er2 127.1(2) . . ?
C57 N7 C56 119.1(3) . . ?
C65 N8 Er2 111.7(2) . . ?
C66 N8 Er2 127.8(2) . . ?
C66 N8 C65 118.3(3) . . ?
O5 C37 C38 118.7(3) . . ?
O5 C37 C45 124.0(3) . . ?
C45 C37 C38 117.3(3) . . ?
N5 C38 C37 115.9(3) . . ?
N5 C38 C42 121.9(3) . . ?
C42 C38 C37 122.2(3) . . ?
N5 C39 H39 118.6 . . ?
N5 C39 C40 122.8(3) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C38 C42 C43 116.8(3) . . ?
C41 C42 C38 117.2(3) . . ?
C41 C42 C43 126.0(3) . . ?
C42 C43 Cl5 119.0(3) . . ?
C44 C43 Cl5 119.8(3) . . ?
C44 C43 C42 121.2(3) . . ?
C43 C44 H44 119.2 . . ?
C43 C44 C45 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C37 C45 H45 119.6 . . ?
C44 C45 C37 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
O6 C46 C47 118.8(3) . . ?
O6 C46 C54 123.8(3) . . ?
C54 C46 C47 117.4(3) . . ?
N6 C47 C46 116.0(3) . . ?
N6 C47 C51 122.4(3) . . ?
C51 C47 C46 121.6(3) . . ?
N6 C48 H48 118.6 . . ?
N6 C48 C49 122.7(4) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.6 . . ?
C50 C49 C48 118.8(4) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(4) . . ?
C51 C50 H50 119.8 . . ?
C47 C51 C52 117.7(3) . . ?
C50 C51 C47 116.6(4) . . ?
C50 C51 C52 125.7(3) . . ?
C51 C52 Cl6 119.8(3) . . ?
C53 C52 Cl6 119.4(3) . . ?
C53 C52 C51 120.9(3) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(4) . . ?
C54 C53 H53 119.5 . . ?
C46 C54 C53 121.4(4) . . ?
C46 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
O7 C55 C56 119.0(3) . . ?
O7 C55 C63 124.2(3) . . ?
C63 C55 C56 116.8(3) . . ?
N7 C56 C55 116.0(3) . . ?
N7 C56 C60 121.5(3) . . ?
C60 C56 C55 122.5(3) . . ?
N7 C57 H57 118.5 . . ?
N7 C57 C58 123.0(3) . . ?
C58 C57 H57 118.5 . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.8(4) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(3) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C56 117.2(3) . . ?
C59 C60 C61 126.0(4) . . ?
C61 C60 C56 116.7(4) . . ?
C60 C61 Cl7 119.2(3) . . ?
C62 C61 Cl7 119.5(3) . . ?
C62 C61 C60 121.4(4) . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.7(4) . . ?
C63 C62 H62 119.2 . . ?
C55 C63 C62 120.9(4) . . ?
C55 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
O8 C64 C65 118.7(3) . . ?
O8 C64 C72 124.6(3) . . ?
C72 C64 C65 116.8(3) . . ?
N8 C65 C64 115.4(3) . . ?
N8 C65 C69 122.7(3) . . ?
C69 C65 C64 121.9(3) . . ?
N8 C66 H66 118.8 . . ?
N8 C66 C67 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(4) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C65 116.8(4) . . ?
C68 C69 C70 125.7(3) . . ?
C70 C69 C65 117.4(3) . . ?
C69 C70 Cl8 118.9(3) . . ?
C71 C70 Cl8 120.0(3) . . ?
C71 C70 C69 121.1(3) . . ?
C70 C71 H71 119.2 . . ?
C70 C71 C72 121.6(4) . . ?
C72 C71 H71 119.2 . . ?
C64 C72 C71 121.2(4) . . ?
C64 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C75 N9 C79 110.7(3) . . ?
C75 N9 C83 105.9(2) . . ?
C75 N9 C87 111.5(3) . . ?
C83 N9 C79 111.9(3) . . ?
C87 N9 C79 106.2(3) . . ?
C87 N9 C83 110.9(3) . . ?
N9 C75 H75A 107.9 . . ?
N9 C75 H75B 107.9 . . ?
H75A C75 H75B 107.2 . . ?
C76 C75 N9 117.6(3) . . ?
C76 C75 H75A 107.9 . . ?
C76 C75 H75B 107.9 . . ?
C75 C76 H76A 110.1 . . ?
C75 C76 H76B 110.1 . . ?
C75 C76 C77 107.8(3) . . ?
H76A C76 H76B 108.5 . . ?
C77 C76 H76A 110.1 . . ?
C77 C76 H76B 110.1 . . ?
C76 C77 H77A 108.7 . . ?
C76 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C78 C77 C76 114.2(4) . . ?
C78 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N9 C79 H79A 108.5 . . ?
N9 C79 H79B 108.5 . . ?
H79A C79 H79B 107.5 . . ?
C80 C79 N9 115.2(3) . . ?
C80 C79 H79A 108.5 . . ?
C80 C79 H79B 108.5 . . ?
C79 C80 H80A 108.5 . . ?
C79 C80 H80B 108.5 . . ?
C79 C80 H80C 110.6 . . ?
C79 C80 H80D 110.6 . . ?
C79 C80 C81A 105.5(5) . . ?
H80A C80 H80B 107.5 . . ?
H80C C80 H80D 108.8 . . ?
C81 C80 C79 115.2(6) . . ?
C81 C80 H80A 108.5 . . ?
C81 C80 H80B 108.5 . . ?
C81A C80 H80C 110.6 . . ?
C81A C80 H80D 110.6 . . ?
C80 C81 H81A 111.3 . . ?
C80 C81 H81B 111.3 . . ?
C80 C81 C82 102.2(8) . . ?
H81A C81 H81B 109.2 . . ?
C82 C81 H81A 111.3 . . ?
C82 C81 H81B 111.3 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N9 C83 H83A 108.3 . . ?
N9 C83 H83B 108.3 . . ?
N9 C83 C84 116.0(3) . . ?
H83A C83 H83B 107.4 . . ?
C84 C83 H83A 108.3 . . ?
C84 C83 H83B 108.3 . . ?
C83 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
C83 C84 C85 111.0(3) . . ?
H84A C84 H84B 108.0 . . ?
C85 C84 H84A 109.4 . . ?
C85 C84 H84B 109.4 . . ?
C84 C85 H85A 108.7 . . ?
C84 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C86 C85 C84 114.4(4) . . ?
C86 C85 H85A 108.7 . . ?
C86 C85 H85B 108.7 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N9 C87 H87A 108.0 . . ?
N9 C87 H87B 108.0 . . ?
N9 C87 C88 117.0(3) . . ?
H87A C87 H87B 107.3 . . ?
C88 C87 H87A 108.0 . . ?
C88 C87 H87B 108.0 . . ?
C87 C88 H88A 109.7 . . ?
C87 C88 H88B 109.7 . . ?
H88A C88 H88B 108.2 . . ?
C89 C88 C87 109.8(3) . . ?
C89 C88 H88A 109.7 . . ?
C89 C88 H88B 109.7 . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 108.9 . . ?
C88 C89 C90 113.3(3) . . ?
H89A C89 H89B 107.7 . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 N10 C91 111.1(4) . . ?
C95 N10 C99 106.3(3) . . ?
C95 N10 C103 111.3(4) . . ?
C99 N10 C91 110.4(4) . . ?
C99 N10 C103 111.6(4) . . ?
C103 N10 C91 106.2(3) . . ?
N10 C91 H91A 107.9 . . ?
N10 C91 H91B 107.9 . . ?
H91A C91 H91B 107.2 . . ?
C92 C91 N10 117.5(3) . . ?
C92 C91 H91A 107.9 . . ?
C92 C91 H91B 107.9 . . ?
C91 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
C91 C92 C93 110.0(4) . . ?
H92A C92 H92B 108.2 . . ?
C93 C92 H92A 109.7 . . ?
C93 C92 H92B 109.7 . . ?
C92 C93 H93A 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C94 C93 C92 115.2(4) . . ?
C94 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N10 C95 H95A 107.4 . . ?
N10 C95 H95B 107.4 . . ?
N10 C95 H95C 109.7 . . ?
N10 C95 H95D 109.7 . . ?
N10 C95 C96 119.7(5) . . ?
N10 C95 C96A 109.8(7) . . ?
H95A C95 H95B 106.9 . . ?
H95C C95 H95D 108.2 . . ?
C96 C95 H95A 107.4 . . ?
C96 C95 H95B 107.4 . . ?
C96A C95 H95C 109.7 . . ?
C96A C95 H95D 109.7 . . ?
C95 C96 H96A 109.3 . . ?
C95 C96 H96B 109.3 . . ?
C95 C96 C97 111.6(8) . . ?
H96A C96 H96B 108.0 . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
C96 C97 H97A 109.6 . . ?
C96 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
C98 C97 C96 110.5(9) . . ?
C98 C97 H97A 109.6 . . ?
C98 C97 H97B 109.6 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N10 C99 H99A 108.6 . . ?
N10 C99 H99B 108.6 . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 N10 114.5(4) . . ?
C100 C99 H99A 108.6 . . ?
C100 C99 H99B 108.6 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
C99 C100 H10C 109.6 . . ?
C99 C100 H10D 109.6 . . ?
C99 C100 C1B 110.2(9) . . ?
H10A C100 H10B 108.1 . . ?
H10C C100 H10D 108.1 . . ?
C101 C100 C99 110.8(11) . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C1B C100 H10C 109.6 . . ?
C1B C100 H10D 109.6 . . ?
C100 C101 H10E 111.0 . . ?
C100 C101 H10F 111.0 . . ?
C100 C101 C102 103.8(10) . . ?
H10E C101 H10F 109.0 . . ?
C102 C101 H10E 111.0 . . ?
C102 C101 H10F 111.0 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N10 C103 H10J 108.1 . . ?
N10 C103 H10K 108.1 . . ?
N10 C103 C104 116.7(3) . . ?
H10J C103 H10K 107.3 . . ?
C104 C103 H10J 108.1 . . ?
C104 C103 H10K 108.1 . . ?
C103 C104 H10L 109.8 . . ?
C103 C104 H10M 109.8 . . ?
C103 C104 C105 109.3(3) . . ?
H10L C104 H10M 108.3 . . ?
C105 C104 H10L 109.8 . . ?
C105 C104 H10M 109.8 . . ?
C104 C105 H10N 108.8 . . ?
C104 C105 H10O 108.8 . . ?
H10N C105 H10O 107.6 . . ?
C106 C105 C104 114.0(4) . . ?
C106 C105 H10N 108.8 . . ?
C106 C105 H10O 108.8 . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C80 C81A H81C 108.6 . . ?
C80 C81A H81D 108.6 . . ?
H81C C81A H81D 107.6 . . ?
C82A C81A C80 114.8(9) . . ?
C82A C81A H81C 108.6 . . ?
C82A C81A H81D 108.6 . . ?
C81A C82A H82D 109.5 . . ?
C81A C82A H82E 109.5 . . ?
C81A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
H97C C97A H97D 108.3 . . ?
C98A C97A H97C 109.9 . . ?
C98A C97A H97D 109.9 . . ?
C98A C97A C96A 108.8(13) . . ?
C96A C97A H97C 109.9 . . ?
C96A C97A H97D 109.9 . . ?
C97A C98A H98D 109.5 . . ?
C97A C98A H98E 109.5 . . ?
C97A C98A H98F 109.5 . . ?
H98D C98A H98E 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C100 C1B C1A 133.5(16) . . ?
C100 C1B H1BA 103.8 . . ?
C100 C1B H1BB 103.8 . . ?
C1A C1B H1BA 103.8 . . ?
C1A C1B H1BB 103.8 . . ?
H1BA C1B H1BB 105.4 . . ?
C95 C96A H96C 109.4 . . ?
C95 C96A H96D 109.4 . . ?
C97A C96A C95 111.3(9) . . ?
C97A C96A H96C 109.4 . . ?
C97A C96A H96D 109.4 . . ?
H96C C96A H96D 108.0 . . ?
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 2.287(2) . ?
Er1 O2 2.292(3) . ?
Er1 O3 2.279(3) . ?
Er1 O4 2.264(3) . ?
Er1 N1 2.562(3) . ?
Er1 N2 2.537(3) . ?
Er1 N3 2.534(3) . ?
Er1 N4 2.534(3) . ?
Cl1 C7 1.755(4) . ?
Cl2 C16 1.747(4) . ?
Cl3 C25 1.756(4) . ?
Cl4 C34 1.750(4) . ?
O1 C1 1.313(4) . ?
O2 C10 1.319(4) . ?
O3 C19 1.317(4) . ?
O4 C28 1.342(5) . ?
N1 C2 1.367(5) . ?
N1 C3 1.319(5) . ?
N2 C11 1.380(5) . ?
N2 C12 1.321(5) . ?
N3 C20 1.369(5) . ?
N3 C21 1.318(5) . ?
N4 C29 1.368(5) . ?
N4 C30 1.333(5) . ?
C1 C2 1.435(5) . ?
C1 C9 1.404(5) . ?
C2 C6 1.437(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(6) . ?
C6 C7 1.409(6) . ?
C7 C8 1.355(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.431(5) . ?
C10 C18 1.388(5) . ?
C11 C15 1.431(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.410(6) . ?
C15 C16 1.431(6) . ?
C16 C17 1.362(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.439(5) . ?
C19 C27 1.391(5) . ?
C20 C24 1.426(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.408(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.401(5) . ?
C24 C25 1.421(5) . ?
C25 C26 1.361(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.420(6) . ?
C28 C36 1.389(6) . ?
C29 C33 1.438(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(7) . ?
C33 C34 1.401(6) . ?
C34 C35 1.366(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.431(7) . ?
C36 H36 0.9500 . ?
Er2 O5 2.293(2) . ?
Er2 O6 2.291(2) . ?
Er2 O7 2.286(2) . ?
Er2 O8 2.273(2) . ?
Er2 N5 2.537(3) . ?
Er2 N6 2.523(3) . ?
Er2 N7 2.543(3) . ?
Er2 N8 2.557(3) . ?
Cl5 C43 1.751(4) . ?
Cl6 C52 1.750(4) . ?
Cl7 C61 1.744(4) . ?
Cl8 C70 1.751(4) . ?
O5 C37 1.315(4) . ?
O6 C46 1.324(4) . ?
O7 C55 1.312(4) . ?
O8 C64 1.300(4) . ?
N5 C38 1.377(4) . ?
N5 C39 1.318(4) . ?
N6 C47 1.379(4) . ?
N6 C48 1.303(5) . ?
N7 C56 1.370(4) . ?
N7 C57 1.321(4) . ?
N8 C65 1.368(4) . ?
N8 C66 1.334(5) . ?
C37 C38 1.434(5) . ?
C37 C45 1.402(5) . ?
C38 C42 1.426(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.409(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.365(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.409(6) . ?
C42 C43 1.429(5) . ?
C43 C44 1.361(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.401(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.438(5) . ?
C46 C54 1.391(5) . ?
C47 C51 1.423(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.430(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.370(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.415(6) . ?
C51 C52 1.424(6) . ?
C52 C53 1.366(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.411(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.434(5) . ?
C55 C63 1.399(5) . ?
C56 C60 1.433(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.413(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.407(6) . ?
C60 C61 1.419(5) . ?
C61 C62 1.355(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.411(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.455(5) . ?
C64 C72 1.394(5) . ?
C65 C69 1.426(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.420(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.363(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.411(6) . ?
C69 C70 1.422(6) . ?
C70 C71 1.358(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.416(6) . ?
C72 H72 0.9500 . ?
N9 C75 1.521(4) . ?
N9 C79 1.532(5) . ?
N9 C83 1.528(5) . ?
N9 C87 1.523(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.519(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.531(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.519(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.524(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 H80C 0.9900 . ?
C80 H80D 0.9900 . ?
C80 C81 1.473(10) . ?
C80 C81A 1.611(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.578(18) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.530(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.535(6) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.533(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.528(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.524(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.529(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N10 C91 1.541(6) . ?
N10 C95 1.508(6) . ?
N10 C99 1.513(6) . ?
N10 C103 1.520(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.498(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.516(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.496(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C95 C96 1.535(13) . ?
C95 C96A 1.603(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.565(14) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.498(13) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.505(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C100 C101 1.478(8) . ?
C100 C1B 1.524(9) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.486(12) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9900 . ?
C103 H10K 0.9900 . ?
C103 C104 1.523(7) . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C104 C105 1.528(7) . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 C106 1.519(7) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C81A C82A 1.468(15) . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A C98A 1.470(15) . ?
C97A C96A 1.476(19) . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.558(16) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
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
Er1 O1 C1 C2 12.8(4) . . . . ?
Er1 O1 C1 C9 -167.5(3) . . . . ?
Er1 O2 C10 C11 10.6(4) . . . . ?
Er1 O2 C10 C18 -170.4(3) . . . . ?
Er1 O3 C19 C20 12.8(4) . . . . ?
Er1 O3 C19 C27 -167.3(3) . . . . ?
Er1 O4 C28 C29 21.1(4) . . . . ?
Er1 O4 C28 C36 -157.2(3) . . . . ?
Er1 N1 C2 C1 -6.7(3) . . . . ?
Er1 N1 C2 C6 174.1(2) . . . . ?
Er1 N1 C3 C4 -172.7(3) . . . . ?
Er1 N2 C11 C10 -6.8(3) . . . . ?
Er1 N2 C11 C15 173.2(2) . . . . ?
Er1 N2 C12 C13 -172.7(3) . . . . ?
Er1 N3 C20 C19 -11.9(3) . . . . ?
Er1 N3 C20 C24 167.5(2) . . . . ?
Er1 N3 C21 C22 -167.9(3) . . . . ?
Er1 N4 C29 C28 -17.9(4) . . . . ?
Er1 N4 C29 C33 160.5(3) . . . . ?
Er1 N4 C30 C31 -160.7(3) . . . . ?
Cl1 C7 C8 C9 -180.0(3) . . . . ?
Cl2 C16 C17 C18 -178.9(3) . . . . ?
Cl3 C25 C26 C27 -176.8(3) . . . . ?
Cl4 C34 C35 C36 -177.3(3) . . . . ?
O1 C1 C2 N1 -2.7(4) . . . . ?
O1 C1 C2 C6 176.6(3) . . . . ?
O1 C1 C9 C8 -176.2(3) . . . . ?
O2 C10 C11 N2 -1.4(4) . . . . ?
O2 C10 C11 C15 178.7(3) . . . . ?
O2 C10 C18 C17 -178.5(3) . . . . ?
O3 C19 C20 N3 1.1(4) . . . . ?
O3 C19 C20 C24 -178.4(3) . . . . ?
O3 C19 C27 C26 178.6(3) . . . . ?
O4 C28 C29 N4 0.4(5) . . . . ?
O4 C28 C29 C33 -178.0(3) . . . . ?
O4 C28 C36 C35 176.3(4) . . . . ?
N1 C2 C6 C5 -0.5(5) . . . . ?
N1 C2 C6 C7 -179.9(3) . . . . ?
N1 C3 C4 C5 -0.2(5) . . . . ?
N2 C11 C15 C14 0.0(5) . . . . ?
N2 C11 C15 C16 -179.8(3) . . . . ?
N2 C12 C13 C14 0.8(6) . . . . ?
N3 C20 C24 C23 2.0(5) . . . . ?
N3 C20 C24 C25 -179.3(3) . . . . ?
N3 C21 C22 C23 1.6(6) . . . . ?
N4 C29 C33 C32 3.9(5) . . . . ?
N4 C29 C33 C34 -175.8(3) . . . . ?
N4 C30 C31 C32 2.0(6) . . . . ?
C1 C2 C6 C5 -179.7(3) . . . . ?
C1 C2 C6 C7 0.9(5) . . . . ?
C2 N1 C3 C4 -0.5(5) . . . . ?
C2 C1 C9 C8 3.5(5) . . . . ?
C2 C6 C7 Cl1 -179.7(2) . . . . ?
C2 C6 C7 C8 1.2(5) . . . . ?
C3 N1 C2 C1 -179.8(3) . . . . ?
C3 N1 C2 C6 0.9(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C4 C5 C6 C2 -0.3(5) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 Cl1 1.0(5) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C1 -1.6(6) . . . . ?
C9 C1 C2 N1 177.6(3) . . . . ?
C9 C1 C2 C6 -3.1(5) . . . . ?
C10 C11 C15 C14 180.0(3) . . . . ?
C10 C11 C15 C16 0.1(5) . . . . ?
C11 N2 C12 C13 0.8(5) . . . . ?
C11 C10 C18 C17 0.6(5) . . . . ?
C11 C15 C16 Cl2 179.0(3) . . . . ?
C11 C15 C16 C17 0.1(5) . . . . ?
C12 N2 C11 C10 178.8(3) . . . . ?
C12 N2 C11 C15 -1.2(5) . . . . ?
C12 C13 C14 C15 -2.1(6) . . . . ?
C13 C14 C15 C11 1.7(5) . . . . ?
C13 C14 C15 C16 -178.5(4) . . . . ?
C14 C15 C16 Cl2 -0.8(5) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C10 -0.3(6) . . . . ?
C18 C10 C11 N2 179.5(3) . . . . ?
C18 C10 C11 C15 -0.5(5) . . . . ?
C19 C20 C24 C23 -178.6(3) . . . . ?
C19 C20 C24 C25 0.1(4) . . . . ?
C20 N3 C21 C22 1.7(5) . . . . ?
C20 C19 C27 C26 -1.5(5) . . . . ?
C20 C24 C25 Cl3 177.2(2) . . . . ?
C20 C24 C25 C26 -2.4(5) . . . . ?
C21 N3 C20 C19 177.1(3) . . . . ?
C21 N3 C20 C24 -3.5(5) . . . . ?
C21 C22 C23 C24 -3.0(6) . . . . ?
C22 C23 C24 C20 1.3(5) . . . . ?
C22 C23 C24 C25 -177.3(4) . . . . ?
C23 C24 C25 Cl3 -4.3(5) . . . . ?
C23 C24 C25 C26 176.2(3) . . . . ?
C24 C25 C26 C27 2.7(5) . . . . ?
C25 C26 C27 C19 -0.7(5) . . . . ?
C27 C19 C20 N3 -178.9(3) . . . . ?
C27 C19 C20 C24 1.7(4) . . . . ?
C28 C29 C33 C32 -177.8(3) . . . . ?
C28 C29 C33 C34 2.5(5) . . . . ?
C29 N4 C30 C31 0.9(5) . . . . ?
C29 C28 C36 C35 -2.1(6) . . . . ?
C29 C33 C34 Cl4 175.8(3) . . . . ?
C29 C33 C34 C35 -4.0(6) . . . . ?
C30 N4 C29 C28 177.7(3) . . . . ?
C30 N4 C29 C33 -3.9(5) . . . . ?
C30 C31 C32 C33 -1.9(7) . . . . ?
C31 C32 C33 C29 -0.9(6) . . . . ?
C31 C32 C33 C34 178.8(4) . . . . ?
C32 C33 C34 Cl4 -3.9(6) . . . . ?
C32 C33 C34 C35 176.3(4) . . . . ?
C33 C34 C35 C36 2.5(7) . . . . ?
C34 C35 C36 C28 0.7(6) . . . . ?
C36 C28 C29 N4 178.8(3) . . . . ?
C36 C28 C29 C33 0.4(5) . . . . ?
Er2 O5 C37 C38 16.9(4) . . . . ?
Er2 O5 C37 C45 -161.6(3) . . . . ?
Er2 O6 C46 C47 8.7(4) . . . . ?
Er2 O6 C46 C54 -171.8(2) . . . . ?
Er2 O7 C55 C56 13.5(4) . . . . ?
Er2 O7 C55 C63 -166.6(3) . . . . ?
Er2 O8 C64 C65 19.9(4) . . . . ?
Er2 O8 C64 C72 -159.4(3) . . . . ?
Er2 N5 C38 C37 -14.9(3) . . . . ?
Er2 N5 C38 C42 164.8(2) . . . . ?
Er2 N5 C39 C40 -164.5(2) . . . . ?
Er2 N6 C47 C46 -7.6(3) . . . . ?
Er2 N6 C47 C51 172.6(2) . . . . ?
Er2 N6 C48 C49 -172.5(3) . . . . ?
Er2 N7 C56 C55 -7.8(3) . . . . ?
Er2 N7 C56 C60 171.4(2) . . . . ?
Er2 N7 C57 C58 -172.6(3) . . . . ?
Er2 N8 C65 C64 -16.0(3) . . . . ?
Er2 N8 C65 C69 162.6(2) . . . . ?
Er2 N8 C66 C67 -161.3(3) . . . . ?
Cl5 C43 C44 C45 -179.3(3) . . . . ?
Cl6 C52 C53 C54 -178.8(3) . . . . ?
Cl7 C61 C62 C63 -179.9(3) . . . . ?
Cl8 C70 C71 C72 -179.0(3) . . . . ?
O5 C37 C38 N5 0.7(4) . . . . ?
O5 C37 C38 C42 -179.0(3) . . . . ?
O5 C37 C45 C44 178.6(3) . . . . ?
O6 C46 C47 N6 0.2(4) . . . . ?
O6 C46 C47 C51 -179.9(3) . . . . ?
O6 C46 C54 C53 178.3(3) . . . . ?
O7 C55 C56 N7 -2.4(4) . . . . ?
O7 C55 C56 C60 178.4(3) . . . . ?
O7 C55 C63 C62 -179.4(3) . . . . ?
O8 C64 C65 N8 0.0(4) . . . . ?
O8 C64 C65 C69 -178.7(3) . . . . ?
O8 C64 C72 C71 178.3(3) . . . . ?
N5 C38 C42 C41 2.1(4) . . . . ?
N5 C38 C42 C43 -179.0(3) . . . . ?
N5 C39 C40 C41 1.7(5) . . . . ?
N6 C47 C51 C50 0.6(5) . . . . ?
N6 C47 C51 C52 -178.7(3) . . . . ?
N6 C48 C49 C50 1.0(6) . . . . ?
N7 C56 C60 C59 2.5(5) . . . . ?
N7 C56 C60 C61 -178.0(3) . . . . ?
N7 C57 C58 C59 2.1(5) . . . . ?
N8 C65 C69 C68 2.3(5) . . . . ?
N8 C65 C69 C70 -178.4(3) . . . . ?
N8 C66 C67 C68 0.6(5) . . . . ?
C37 C38 C42 C41 -178.3(3) . . . . ?
C37 C38 C42 C43 0.7(4) . . . . ?
C38 N5 C39 C40 0.3(4) . . . . ?
C38 C37 C45 C44 0.1(5) . . . . ?
C38 C42 C43 Cl5 179.0(2) . . . . ?
C38 C42 C43 C44 -0.6(5) . . . . ?
C39 N5 C38 C37 178.1(3) . . . . ?
C39 N5 C38 C42 -2.2(4) . . . . ?
C39 C40 C41 C42 -1.8(5) . . . . ?
C40 C41 C42 C38 0.0(5) . . . . ?
C40 C41 C42 C43 -178.9(3) . . . . ?
C41 C42 C43 Cl5 -2.1(5) . . . . ?
C41 C42 C43 C44 178.3(3) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
C43 C44 C45 C37 0.0(6) . . . . ?
C45 C37 C38 N5 179.2(3) . . . . ?
C45 C37 C38 C42 -0.4(5) . . . . ?
C46 C47 C51 C50 -179.3(3) . . . . ?
C46 C47 C51 C52 1.5(5) . . . . ?
C47 N6 C48 C49 0.1(5) . . . . ?
C47 C46 C54 C53 -2.2(5) . . . . ?
C47 C51 C52 Cl6 177.2(2) . . . . ?
C47 C51 C52 C53 -2.0(5) . . . . ?
C48 N6 C47 C46 178.9(3) . . . . ?
C48 N6 C47 C51 -0.9(5) . . . . ?
C48 C49 C50 C51 -1.3(6) . . . . ?
C49 C50 C51 C47 0.6(5) . . . . ?
C49 C50 C51 C52 179.7(4) . . . . ?
C50 C51 C52 Cl6 -1.9(5) . . . . ?
C50 C51 C52 C53 178.9(3) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C52 C53 C54 C46 1.8(5) . . . . ?
C54 C46 C47 N6 -179.3(3) . . . . ?
C54 C46 C47 C51 0.5(5) . . . . ?
C55 C56 C60 C59 -178.4(3) . . . . ?
C55 C56 C60 C61 1.1(5) . . . . ?
C56 N7 C57 C58 -0.5(5) . . . . ?
C56 C55 C63 C62 0.5(5) . . . . ?
C56 C60 C61 Cl7 178.9(2) . . . . ?
C56 C60 C61 C62 0.3(5) . . . . ?
C57 N7 C56 C55 179.0(3) . . . . ?
C57 N7 C56 C60 -1.8(4) . . . . ?
C57 C58 C59 C60 -1.2(5) . . . . ?
C58 C59 C60 C56 -0.9(5) . . . . ?
C58 C59 C60 C61 179.7(4) . . . . ?
C59 C60 C61 Cl7 -1.7(5) . . . . ?
C59 C60 C61 C62 179.8(4) . . . . ?
C60 C61 C62 C63 -1.4(6) . . . . ?
C61 C62 C63 C55 0.9(6) . . . . ?
C63 C55 C56 N7 177.7(3) . . . . ?
C63 C55 C56 C60 -1.5(5) . . . . ?
C64 C65 C69 C68 -179.1(3) . . . . ?
C64 C65 C69 C70 0.1(5) . . . . ?
C65 N8 C66 C67 0.6(5) . . . . ?
C65 C64 C72 C71 -1.0(5) . . . . ?
C65 C69 C70 Cl8 178.7(2) . . . . ?
C65 C69 C70 C71 -0.7(5) . . . . ?
C66 N8 C65 C64 179.3(3) . . . . ?
C66 N8 C65 C69 -2.1(4) . . . . ?
C66 C67 C68 C69 -0.3(5) . . . . ?
C67 C68 C69 C65 -1.1(5) . . . . ?
C67 C68 C69 C70 179.8(3) . . . . ?
C68 C69 C70 Cl8 -2.2(5) . . . . ?
C68 C69 C70 C71 178.5(4) . . . . ?
C69 C70 C71 C72 0.3(6) . . . . ?
C70 C71 C72 C64 0.6(6) . . . . ?
C72 C64 C65 N8 179.4(3) . . . . ?
C72 C64 C65 C69 0.7(4) . . . . ?
N9 C75 C76 C77 -177.8(3) . . . . ?
N9 C79 C80 C81 -164.8(7) . . . . ?
N9 C79 C80 C81A 167.6(6) . . . . ?
N9 C83 C84 C85 -175.5(4) . . . . ?
N9 C87 C88 C89 166.9(3) . . . . ?
C75 N9 C79 C80 -61.4(5) . . . . ?
C75 N9 C83 C84 173.1(4) . . . . ?
C75 N9 C87 C88 47.8(4) . . . . ?
C75 C76 C77 C78 -168.1(4) . . . . ?
C79 N9 C75 C76 -53.0(4) . . . . ?
C79 N9 C83 C84 52.5(5) . . . . ?
C79 N9 C87 C88 168.4(3) . . . . ?
C79 C80 C81 C82 -68.6(11) . . . . ?
C79 C80 C81A C82A 65.8(10) . . . . ?
C83 N9 C75 C76 -174.4(3) . . . . ?
C83 N9 C79 C80 56.3(5) . . . . ?
C83 N9 C87 C88 -69.9(4) . . . . ?
C83 C84 C85 C86 63.7(5) . . . . ?
C87 N9 C75 C76 65.0(4) . . . . ?
C87 N9 C79 C80 177.4(4) . . . . ?
C87 N9 C83 C84 -65.8(4) . . . . ?
C87 C88 C89 C90 164.5(3) . . . . ?
N10 C91 C92 C93 177.5(6) . . . . ?
N10 C95 C96 C97 167.9(8) . . . . ?
N10 C95 C96A C97A 174.6(10) . . . . ?
N10 C99 C100 C101 -172.6(8) . . . . ?
N10 C99 C100 C1B 173.1(8) . . . . ?
N10 C103 C104 C105 176.2(5) . . . . ?
C91 N10 C95 C96 -46.1(8) . . . . ?
C91 N10 C95 C96A -73.5(9) . . . . ?
C91 N10 C99 C100 65.4(5) . . . . ?
C91 N10 C103 C104 -176.2(5) . . . . ?
C91 C92 C93 C94 176.9(6) . . . . ?
C95 N10 C91 C92 -58.3(7) . . . . ?
C95 N10 C99 C100 -173.9(4) . . . . ?
C95 N10 C103 C104 62.7(6) . . . . ?
C95 C96 C97 C98 171.2(12) . . . . ?
C99 N10 C91 C92 59.4(6) . . . . ?
C99 N10 C95 C96 -166.3(7) . . . . ?
C99 N10 C95 C96A 166.3(8) . . . . ?
C99 N10 C103 C104 -55.9(6) . . . . ?
C99 C100 C101 C102 -75.7(15) . . . . ?
C99 C100 C1B C1A -154.5(18) . . . . ?
C103 N10 C91 C92 -179.5(5) . . . . ?
C103 N10 C95 C96 72.0(8) . . . . ?
C103 N10 C95 C96A 44.7(9) . . . . ?
C103 N10 C99 C100 -52.4(5) . . . . ?
C103 C104 C105 C106 -175.3(5) . . . . ?
C98A C97A C96A C95 -69.9(18) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 414 113 '6H2O, 2EtOH'
2 0.500 0.000 0.000 386 111 '6H2O, 2EtOH'
3 0.000 0.500 1.000 414 113 '6H2O, 2EtOH'
4 0.500 0.500 0.500 386 111 '6H2O, 2EtOH'
