#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:52:43 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711775.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_7711775
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 N4 O4 Yb, C16 H36 N, 2(C2 H6 O)'
_chemical_formula_sum            'C56 H68 Cl4 N5 O6 Yb'
_chemical_formula_weight         1221.99
_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                 107.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.672(5)
_cell_length_b                   22.311(5)
_cell_length_c                   22.597(5)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     10890(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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      100.15
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'double silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            162583
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         0.943
_diffrn_source                   'MX1 Beamline, Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  'Not supplied by XDS'
_exptl_absorpt_correction_T_min  'Not supplied by XDS'
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.156
_refine_diff_density_min         -3.051
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         23873
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+124.8607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17266
_reflns_number_total             23873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02616c2.cif
_cod_data_source_block           yb_sq
_cod_database_code               7711775
_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.
;
_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
 C82-C81 = C81-C82A
 1.5 with sigma of 0.02
 C91-C90
 1.5 with sigma of 0.02
 C102-C103
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C80, C81, C82, C83, C88, C89, C90, C91, C100, C101, C102, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C101, C102, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H81C)=Sof(H81D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H10G)=Sof(H10H)=1-FVAR(2)
 Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10I)=Sof(H10J)=Sof(H10K)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C80(H80A,H80B), C81(H81A,H81B), C81(H81C,H81D),
 C82(H82A,H82B), C82A(H82C,H82D), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,
 H86B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B),
 C93(H93A,H93B), C94(H94A,H94B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
  C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C102(H10G,H10H)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C29(H29),
  C30(H30), C31(H31), C34(H34), C35(H35), C38(H38), C39(H39), C42(H42),
 C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C56(H56),
  C57(H57), C58(H58), C61(H61), C62(H62), C65(H65), C66(H66), C69(H69),
 C70(H70), C71(H71)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C75(H75A,H75B,H75C), C79(H79A,H79B,H79C), C83(H83A,H83B,
 H83C), C83A(H83D,H83E,H83F), C87(H87A,H87B,H87C), C91(H91A,H91B,H91C),
 C95(H95A,H95B,H95C), C99(H99A,H99B,H99C), C103(H10I,H10J,H10K)
;
_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
Yb1 Yb -0.04166(2) 0.14896(2) 0.24976(2) 0.03979(10) Uani 1 1 d . . . . .
Yb2 Yb 0.47833(2) 0.36073(2) 0.77363(2) 0.04575(11) Uani 1 1 d . . . . .
Cl1 Cl 0.07148(14) 0.03661(14) -0.00082(15) 0.0770(9) Uani 1 1 d . . . . .
Cl2 Cl -0.24131(16) -0.09746(14) 0.09248(19) 0.0894(10) Uani 1 1 d . . . . .
Cl3 Cl 0.17418(13) 0.30250(15) 0.51157(13) 0.0718(8) Uani 1 1 d . . . . .
Cl4 Cl -0.1499(2) 0.37985(14) 0.41878(18) 0.0969(12) Uani 1 1 d . . . . .
Cl5 Cl 0.31182(18) 0.61647(16) 0.8512(2) 0.1049(13) Uani 1 1 d . . . . .
Cl6 Cl 0.69567(15) 0.57313(13) 0.97087(15) 0.0752(8) Uani 1 1 d . . . . .
Cl7 Cl 0.26602(14) 0.10261(13) 0.70066(19) 0.0854(10) Uani 1 1 d . . . . .
Cl8 Cl 0.5277(2) 0.13760(18) 0.56259(19) 0.1072(13) Uani 1 1 d . . . . .
O1 O -0.0189(3) 0.1889(2) 0.1666(3) 0.0434(13) Uani 1 1 d . . . . .
O2 O -0.0782(3) 0.0619(3) 0.2790(3) 0.0511(15) Uani 1 1 d . . . . .
O3 O 0.0417(3) 0.1214(3) 0.3300(3) 0.0494(15) Uani 1 1 d . . . . .
O4 O -0.1126(3) 0.2221(3) 0.2245(3) 0.0431(13) Uani 1 1 d . . . . .
O5 O 0.4084(3) 0.4281(3) 0.7219(3) 0.0566(17) Uani 1 1 d . . . . .
O6 O 0.5599(3) 0.3551(3) 0.8589(3) 0.0501(15) Uani 1 1 d . . . . .
O7 O 0.4401(3) 0.2921(3) 0.8254(3) 0.0510(15) Uani 1 1 d . . . . .
O8 O 0.5069(4) 0.3664(3) 0.6854(3) 0.0639(19) Uani 1 1 d . . . . .
N1 N 0.0104(4) 0.0750(4) 0.1990(4) 0.0506(18) Uani 1 1 d . . . . .
N2 N -0.1243(3) 0.1019(3) 0.1616(3) 0.0438(16) Uani 1 1 d . . . . .
N3 N 0.0245(3) 0.2363(3) 0.2987(3) 0.0410(15) Uani 1 1 d . . . . .
N4 N -0.0742(4) 0.1847(3) 0.3410(3) 0.0467(17) Uani 1 1 d . . . . .
N5 N 0.4365(3) 0.4230(3) 0.8443(4) 0.0434(16) Uani 1 1 d . . . . .
N6 N 0.5405(4) 0.4564(3) 0.7938(4) 0.0480(17) Uani 1 1 d . . . . .
N7 N 0.3936(3) 0.2959(4) 0.7032(4) 0.0490(18) Uani 1 1 d . . . . .
N8 N 0.5274(4) 0.2662(4) 0.7525(4) 0.057(2) Uani 1 1 d . . . . .
N9 N 0.2109(4) 0.3373(4) 0.7630(4) 0.0523(19) Uani 1 1 d . . . . .
N10 N 0.7146(4) 0.1304(4) 1.2541(4) 0.065(2) Uani 1 1 d . . . . .
C1 C 0.0178(4) 0.0944(4) 0.1451(4) 0.0439(19) Uani 1 1 d . . . . .
C1A C 0.600(2) -0.0241(16) 1.091(2) 0.106(12) Uani 0.37(3) 1 d . U P A 2
H1AA H 0.577920 0.007511 1.062562 0.158 Uiso 0.37(3) 1 calc GR . P A 2
H1AB H 0.570628 -0.055432 1.093578 0.158 Uiso 0.37(3) 1 calc GR . P A 2
H1AC H 0.632010 -0.041345 1.075145 0.158 Uiso 0.37(3) 1 calc GR . P A 2
C2 C 0.0258(4) 0.0196(4) 0.2165(5) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.021309 0.006428 0.254920 0.065 Uiso 1 1 calc R . . . .
C3 C 0.0486(5) -0.0212(4) 0.1814(6) 0.069(3) Uani 1 1 d . . . . .
H3 H 0.058535 -0.061145 0.195354 0.082 Uiso 1 1 calc R . . . .
C4 C 0.0562(5) -0.0017(5) 0.1260(6) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.071689 -0.028554 0.101669 0.077 Uiso 1 1 calc R . . . .
C5 C 0.0413(4) 0.0565(4) 0.1059(5) 0.050(2) Uani 1 1 d . . . . .
C6 C 0.0460(5) 0.0824(5) 0.0504(5) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.0310(4) 0.1400(4) 0.0347(4) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.034636 0.155514 -0.003165 0.058 Uiso 1 1 calc R . . . .
C8 C 0.0102(4) 0.1768(5) 0.0738(4) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.001053 0.217547 0.062590 0.060 Uiso 1 1 calc R . . . .
C9 C -0.1130(4) 0.0259(4) 0.2377(5) 0.047(2) Uani 1 1 d . . . . .
C10 C -0.1409(4) 0.0458(4) 0.1749(4) 0.046(2) Uani 1 1 d . . . . .
C11 C -0.1487(5) 0.1227(5) 0.1048(4) 0.055(2) Uani 1 1 d . . . . .
H11 H -0.137522 0.161963 0.095844 0.066 Uiso 1 1 calc R . . . .
C12 C -0.1896(5) 0.0906(5) 0.0573(5) 0.060(3) Uani 1 1 d . . . . .
H12 H -0.205708 0.107743 0.017165 0.072 Uiso 1 1 calc R . . . .
C13 C -0.2067(5) 0.0340(5) 0.0688(5) 0.063(3) Uani 1 1 d . . . . .
H13 H -0.235159 0.011771 0.036769 0.076 Uiso 1 1 calc R . . . .
C14 C -0.1818(5) 0.0091(4) 0.1283(5) 0.053(2) Uani 1 1 d . . . . .
C15 C -0.1937(5) -0.0496(5) 0.1467(6) 0.063(3) Uani 1 1 d . . . . .
C16 C -0.1662(5) -0.0689(5) 0.2078(6) 0.069(3) Uani 1 1 d . . . . .
H16 H -0.174050 -0.108437 0.218963 0.083 Uiso 1 1 calc R . . . .
C17 C -0.1282(5) -0.0324(4) 0.2520(5) 0.060(3) Uani 1 1 d . . . . .
H17 H -0.111690 -0.046805 0.293329 0.072 Uiso 1 1 calc R . . . .
C18 C 0.0731(4) 0.1615(4) 0.3714(4) 0.048(2) Uani 1 1 d . . . . .
C19 C 0.0657(4) 0.2234(4) 0.3560(4) 0.046(2) Uani 1 1 d . . . . .
C20 C 0.0171(4) 0.2932(4) 0.2816(4) 0.0439(19) Uani 1 1 d . . . . .
H20 H -0.010096 0.302373 0.241538 0.053 Uiso 1 1 calc R . . . .
C21 C 0.0467(4) 0.3403(4) 0.3190(5) 0.051(2) Uani 1 1 d . . . . .
H21 H 0.039927 0.380450 0.304367 0.061 Uiso 1 1 calc R . . . .
C22 C 0.0865(4) 0.3282(4) 0.3782(5) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.106847 0.359967 0.404531 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0961(4) 0.2688(4) 0.3982(4) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.1360(4) 0.2495(5) 0.4569(5) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.1426(5) 0.1897(6) 0.4712(5) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.168411 0.178197 0.511133 0.076 Uiso 1 1 calc R . . . .
C26 C 0.1132(5) 0.1450(5) 0.4297(5) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.120123 0.103887 0.440650 0.068 Uiso 1 1 calc R . . . .
C27 C -0.1236(4) 0.2578(4) 0.2656(4) 0.045(2) Uani 1 1 d . . . . .
C28 C -0.1028(4) 0.2391(4) 0.3300(4) 0.0425(19) Uani 1 1 d . . . . .
C29 C -0.0554(5) 0.1639(5) 0.3992(4) 0.056(2) Uani 1 1 d . . . . .
H29 H -0.036066 0.125694 0.407108 0.067 Uiso 1 1 calc R . . . .
C30 C -0.0634(5) 0.1974(5) 0.4496(5) 0.063(3) Uani 1 1 d . . . . .
H30 H -0.049968 0.181350 0.490457 0.076 Uiso 1 1 calc R . . . .
C31 C -0.0907(5) 0.2533(5) 0.4392(5) 0.062(3) Uani 1 1 d . . . . .
H31 H -0.095458 0.276558 0.472669 0.075 Uiso 1 1 calc R . . . .
C32 C -0.1110(5) 0.2749(5) 0.3786(5) 0.054(2) Uani 1 1 d . . . . .
C33 C -0.1390(5) 0.3322(4) 0.3612(6) 0.067(3) Uani 1 1 d . . . . .
C34 C -0.1597(5) 0.3497(4) 0.3007(6) 0.061(3) Uani 1 1 d . . . . .
H34 H -0.180345 0.387055 0.290276 0.073 Uiso 1 1 calc R . . . .
C35 C -0.1510(4) 0.3132(4) 0.2534(5) 0.052(2) Uani 1 1 d . . . . .
H35 H -0.164480 0.327317 0.211729 0.062 Uiso 1 1 calc R . . . .
C36 C 0.3996(4) 0.4697(4) 0.8154(5) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.3860(4) 0.4718(4) 0.7502(5) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.3505(5) 0.5189(4) 0.7182(5) 0.062(3) Uani 1 1 d . . . . .
H38 H 0.341787 0.521887 0.674404 0.075 Uiso 1 1 calc R . . . .
C39 C 0.3274(5) 0.5619(5) 0.7503(6) 0.070(3) Uani 1 1 d . . . . .
H39 H 0.302355 0.593324 0.727493 0.084 Uiso 1 1 calc R . . . .
C40 C 0.3395(5) 0.5604(4) 0.8123(6) 0.067(3) Uani 1 1 d . . . . .
C41 C 0.3776(5) 0.5130(4) 0.8488(5) 0.056(2) Uani 1 1 d . . . . .
C42 C 0.3938(5) 0.5068(5) 0.9137(6) 0.064(3) Uani 1 1 d . . . . .
H42 H 0.379849 0.535095 0.937873 0.077 Uiso 1 1 calc R . . . .
C43 C 0.4304(5) 0.4589(5) 0.9418(5) 0.060(3) Uani 1 1 d . . . . .
H43 H 0.441834 0.454200 0.985604 0.072 Uiso 1 1 calc R . . . .
C44 C 0.4506(5) 0.4174(4) 0.9056(5) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.475042 0.384317 0.925489 0.063 Uiso 1 1 calc R . . . .
C45 C 0.5927(4) 0.4020(4) 0.8849(4) 0.0427(19) Uani 1 1 d . . . . .
C46 C 0.5835(4) 0.4575(4) 0.8509(4) 0.0445(19) Uani 1 1 d . . . . .
C47 C 0.5324(5) 0.5038(5) 0.7593(5) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.504559 0.501424 0.718385 0.072 Uiso 1 1 calc R . . . .
C48 C 0.5624(5) 0.5580(5) 0.7789(6) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.554999 0.591735 0.751928 0.081 Uiso 1 1 calc R . . . .
C49 C 0.6028(5) 0.5618(5) 0.8380(6) 0.064(3) Uani 1 1 d . . . . .
H49 H 0.621780 0.599011 0.853291 0.076 Uiso 1 1 calc R . . . .
C50 C 0.6160(4) 0.5104(4) 0.8759(5) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.6577(5) 0.5072(5) 0.9370(5) 0.056(2) Uani 1 1 d . . . . .
C52 C 0.6695(5) 0.4560(5) 0.9679(5) 0.060(3) Uani 1 1 d . . . . .
H52 H 0.700611 0.455071 1.007121 0.072 Uiso 1 1 calc R . . . .
C53 C 0.6367(5) 0.4018(4) 0.9440(5) 0.054(2) Uani 1 1 d . . . . .
H53 H 0.644745 0.366090 0.968028 0.065 Uiso 1 1 calc R . . . .
C54 C 0.4030(5) 0.2496(4) 0.7988(5) 0.057(2) Uani 1 1 d . . . . .
C55 C 0.3756(4) 0.2500(4) 0.7337(5) 0.049(2) Uani 1 1 d . . . . .
C56 C 0.3701(5) 0.2998(5) 0.6434(5) 0.057(2) Uani 1 1 d . . . . .
H56 H 0.381946 0.332460 0.622574 0.068 Uiso 1 1 calc R . . . .
C57 C 0.3266(5) 0.2564(5) 0.6073(5) 0.064(3) Uani 1 1 d . . . . .
H57 H 0.310465 0.260519 0.563451 0.077 Uiso 1 1 calc R . . . .
C58 C 0.3095(5) 0.2107(5) 0.6361(6) 0.062(3) Uani 1 1 d . . . . .
H58 H 0.281560 0.181496 0.612694 0.075 Uiso 1 1 calc R . . . .
C59 C 0.3328(5) 0.2053(5) 0.7013(5) 0.059(3) Uani 1 1 d . . . . .
C60 C 0.3192(5) 0.1588(4) 0.7379(6) 0.058(3) Uani 1 1 d . . . . .
C61 C 0.3464(5) 0.1565(5) 0.8000(6) 0.068(3) Uani 1 1 d . . . . .
H61 H 0.336790 0.124084 0.822811 0.082 Uiso 1 1 calc R . . . .
C62 C 0.3881(5) 0.2001(4) 0.8317(6) 0.064(3) Uani 1 1 d . . . . .
H62 H 0.406658 0.196894 0.875293 0.076 Uiso 1 1 calc R . . . .
C63 C 0.5252(5) 0.2623(5) 0.6932(6) 0.061(3) Uani 1 1 d . . . . .
C64 C 0.5142(5) 0.3142(5) 0.6579(5) 0.060(3) Uani 1 1 d . . . . .
C65 C 0.5098(5) 0.3133(6) 0.5955(6) 0.073(3) Uani 1 1 d . . . . .
H65 H 0.503053 0.349330 0.571927 0.088 Uiso 1 1 calc R . . . .
C66 C 0.5156(6) 0.2573(7) 0.5672(6) 0.081(4) Uani 1 1 d . . . . .
H66 H 0.512449 0.255821 0.524303 0.098 Uiso 1 1 calc R . . . .
C67 C 0.5259(6) 0.2055(6) 0.6020(6) 0.081(4) Uani 1 1 d . . . . .
C68 C 0.5334(5) 0.2043(5) 0.6649(6) 0.068(3) Uani 1 1 d . . . . .
C69 C 0.5465(5) 0.1550(6) 0.7045(6) 0.075(3) Uani 1 1 d . . . . .
H69 H 0.552298 0.116953 0.688242 0.090 Uiso 1 1 calc R . . . .
C70 C 0.5513(6) 0.1598(6) 0.7647(6) 0.078(3) Uani 1 1 d . . . . .
H70 H 0.562354 0.126154 0.791569 0.093 Uiso 1 1 calc R . . . .
C71 C 0.5395(5) 0.2161(5) 0.7875(6) 0.068(3) Uani 1 1 d . . . . .
H71 H 0.540121 0.218785 0.829640 0.082 Uiso 1 1 calc R . . . .
C72 C 0.1533(4) 0.3001(4) 0.7314(5) 0.053(2) Uani 1 1 d . . . . .
H72A H 0.121102 0.327414 0.705970 0.064 Uiso 1 1 calc R . . . .
H72B H 0.137457 0.283052 0.764040 0.064 Uiso 1 1 calc R . . . .
C73 C 0.1616(5) 0.2479(4) 0.6891(5) 0.056(2) Uani 1 1 d . . . . .
H73A H 0.166316 0.264191 0.649987 0.067 Uiso 1 1 calc R . . . .
H73B H 0.199334 0.224757 0.710365 0.067 Uiso 1 1 calc R . . . .
C74 C 0.1047(5) 0.2070(4) 0.6746(5) 0.052(2) Uani 1 1 d . . . . .
H74A H 0.106613 0.182552 0.711705 0.063 Uiso 1 1 calc R . . . .
H74B H 0.066826 0.231959 0.665032 0.063 Uiso 1 1 calc R . . . .
C75 C 0.1007(5) 0.1657(5) 0.6200(5) 0.061(3) Uani 1 1 d . . . . .
H75A H 0.098419 0.189749 0.583106 0.091 Uiso 1 1 calc GR . . . .
H75B H 0.063514 0.140676 0.611899 0.091 Uiso 1 1 calc GR . . . .
H75C H 0.137441 0.140025 0.629838 0.091 Uiso 1 1 calc GR . . . .
C76 C 0.2456(4) 0.3558(5) 0.7181(5) 0.053(2) Uani 1 1 d . . . . .
H76A H 0.284580 0.375498 0.742288 0.064 Uiso 1 1 calc R . . . .
H76B H 0.257074 0.318898 0.699813 0.064 Uiso 1 1 calc R . . . .
C77 C 0.2124(5) 0.3973(5) 0.6653(5) 0.059(2) Uani 1 1 d . . . . .
H77A H 0.203457 0.435998 0.682117 0.070 Uiso 1 1 calc R . . . .
H77B H 0.172713 0.379106 0.640678 0.070 Uiso 1 1 calc R . . . .
C78 C 0.2542(5) 0.4074(5) 0.6239(5) 0.064(3) Uani 1 1 d . . . . .
H78A H 0.297030 0.414359 0.651004 0.077 Uiso 1 1 calc R . . . .
H78B H 0.254585 0.370214 0.600076 0.077 Uiso 1 1 calc R . . . .
C79 C 0.2366(7) 0.4573(8) 0.5800(7) 0.117(6) Uani 1 1 d . . . . .
H79A H 0.198061 0.447372 0.547544 0.175 Uiso 1 1 calc GR . . . .
H79B H 0.269478 0.464510 0.561023 0.175 Uiso 1 1 calc GR . . . .
H79C H 0.230366 0.493427 0.602045 0.175 Uiso 1 1 calc GR . . . .
C80 C 0.1874(5) 0.3919(5) 0.7886(6) 0.064(3) Uani 1 1 d . U . . .
H80A H 0.163071 0.378437 0.815843 0.077 Uiso 1 1 calc R . . . .
H80B H 0.159079 0.414355 0.753583 0.077 Uiso 1 1 calc R . . . .
C81 C 0.2382(6) 0.4345(6) 0.8255(7) 0.084(4) Uani 1 1 d D U . . .
H81A H 0.267907 0.443497 0.802381 0.101 Uiso 0.54(3) 1 calc R . P B 1
H81B H 0.260965 0.417190 0.866363 0.101 Uiso 0.54(3) 1 calc R . P B 1
H81C H 0.272163 0.410404 0.853055 0.101 Uiso 0.46(3) 1 calc R . P B 2
H81D H 0.255166 0.456132 0.795991 0.101 Uiso 0.46(3) 1 calc R . P B 2
C82 C 0.2027(15) 0.4912(12) 0.8332(18) 0.088(10) Uani 0.54(3) 1 d D U P B 1
H82A H 0.233089 0.523894 0.848313 0.106 Uiso 0.54(3) 1 calc R . P B 1
H82B H 0.175383 0.503112 0.791771 0.106 Uiso 0.54(3) 1 calc R . P B 1
C82A C 0.218(2) 0.4802(17) 0.8646(15) 0.096(14) Uani 0.46(3) 1 d D . P B 2
H82C H 0.196758 0.460886 0.892252 0.115 Uiso 0.46(3) 1 calc R . P B 2
H82D H 0.252937 0.504406 0.889910 0.115 Uiso 0.46(3) 1 calc R . P B 2
C83 C 0.1644(12) 0.4866(11) 0.8759(15) 0.094(11) Uani 0.54(3) 1 d . U P B 1
H83A H 0.130812 0.457788 0.859095 0.142 Uiso 0.54(3) 1 calc GR . P B 1
H83B H 0.146735 0.525965 0.879842 0.142 Uiso 0.54(3) 1 calc GR . P B 1
H83C H 0.190188 0.473055 0.916769 0.142 Uiso 0.54(3) 1 calc GR . P B 1
C83A C 0.1745(16) 0.5165(15) 0.8168(19) 0.098(15) Uani 0.46(3) 1 d . . P B 2
H83D H 0.173552 0.501879 0.775662 0.146 Uiso 0.46(3) 1 calc GR . P B 2
H83E H 0.188070 0.558446 0.821361 0.146 Uiso 0.46(3) 1 calc GR . P B 2
H83F H 0.132998 0.513605 0.821431 0.146 Uiso 0.46(3) 1 calc GR . P B 2
C84 C 0.2571(5) 0.3010(5) 0.8124(5) 0.063(3) Uani 1 1 d . . . . .
H84A H 0.266875 0.264148 0.792825 0.076 Uiso 1 1 calc R . . . .
H84B H 0.295837 0.324515 0.827479 0.076 Uiso 1 1 calc R . . . .
C85 C 0.2374(6) 0.2832(7) 0.8671(6) 0.082(4) Uani 1 1 d . . . . .
H85A H 0.201327 0.256025 0.853268 0.098 Uiso 1 1 calc R . . . .
H85B H 0.224338 0.319389 0.885199 0.098 Uiso 1 1 calc R . . . .
C86 C 0.2899(6) 0.2515(6) 0.9175(5) 0.074(3) Uani 1 1 d . . . . .
H86A H 0.273091 0.237151 0.950573 0.089 Uiso 1 1 calc R . . . .
H86B H 0.303117 0.215834 0.898672 0.089 Uiso 1 1 calc R . . . .
C87 C 0.3465(7) 0.2899(6) 0.9471(6) 0.086(4) Uani 1 1 d . . . . .
H87A H 0.366999 0.299829 0.915898 0.129 Uiso 1 1 calc GR . . . .
H87B H 0.375218 0.267774 0.981269 0.129 Uiso 1 1 calc GR . . . .
H87C H 0.333686 0.326906 0.963078 0.129 Uiso 1 1 calc GR . . . .
C88 C 0.6871(6) 0.1716(6) 1.2924(6) 0.078(3) Uani 1 1 d . U . . .
H88A H 0.674756 0.147133 1.323202 0.094 Uiso 1 1 calc R . . . .
H88B H 0.649174 0.190281 1.264538 0.094 Uiso 1 1 calc R . . . .
C89 C 0.7306(9) 0.2209(10) 1.3264(12) 0.164(9) Uani 1 1 d . U . . .
H89A H 0.765584 0.202922 1.359059 0.196 Uiso 1 1 calc R . . . .
H89B H 0.747565 0.242353 1.296862 0.196 Uiso 1 1 calc R . . . .
C90 C 0.6972(9) 0.2647(11) 1.3556(11) 0.182(11) Uani 1 1 d D U . . .
H90A H 0.706295 0.306439 1.346353 0.218 Uiso 1 1 calc R . . . .
H90B H 0.651914 0.258188 1.339986 0.218 Uiso 1 1 calc R . . . .
C91 C 0.7195(18) 0.2535(19) 1.4191(13) 0.30(2) Uani 1 1 d D U . . .
H91A H 0.696388 0.220091 1.429592 0.455 Uiso 1 1 calc GR . . . .
H91B H 0.714155 0.289368 1.441976 0.455 Uiso 1 1 calc GR . . . .
H91C H 0.763483 0.243120 1.430418 0.455 Uiso 1 1 calc GR . . . .
C92 C 0.7723(6) 0.0991(8) 1.2959(7) 0.099(5) Uani 1 1 d . . . . .
H92A H 0.788554 0.072443 1.269509 0.119 Uiso 1 1 calc R . . . .
H92B H 0.804143 0.130205 1.312953 0.119 Uiso 1 1 calc R . . . .
C93 C 0.7656(6) 0.0629(5) 1.3491(6) 0.071(3) Uani 1 1 d . . . . .
H93A H 0.737208 0.028840 1.333234 0.085 Uiso 1 1 calc R . . . .
H93B H 0.747707 0.088008 1.375462 0.085 Uiso 1 1 calc R . . . .
C94 C 0.8287(7) 0.0393(8) 1.3877(7) 0.111(6) Uani 1 1 d . . . . .
H94A H 0.847250 0.016890 1.359944 0.133 Uiso 1 1 calc R . . . .
H94B H 0.855958 0.073934 1.404437 0.133 Uiso 1 1 calc R . . . .
C95 C 0.8281(7) -0.0006(7) 1.4407(7) 0.097(4) Uani 1 1 d . . . . .
H95A H 0.810870 0.021251 1.469262 0.146 Uiso 1 1 calc GR . . . .
H95B H 0.870435 -0.013334 1.462769 0.146 Uiso 1 1 calc GR . . . .
H95C H 0.802507 -0.035962 1.424754 0.146 Uiso 1 1 calc GR . . . .
C96 C 0.7374(5) 0.1653(7) 1.2079(8) 0.099(5) Uani 1 1 d . . . . .
H96A H 0.760074 0.137607 1.188292 0.119 Uiso 1 1 calc R . . . .
H96B H 0.766965 0.196192 1.230536 0.119 Uiso 1 1 calc R . . . .
C97 C 0.6851(5) 0.1965(6) 1.1558(7) 0.081(4) Uani 1 1 d . . . . .
H97A H 0.653749 0.166547 1.133969 0.097 Uiso 1 1 calc R . . . .
H97B H 0.664361 0.227147 1.174127 0.097 Uiso 1 1 calc R . . . .
C98 C 0.7141(6) 0.2262(7) 1.1093(7) 0.093(4) Uani 1 1 d . . . . .
H98A H 0.743786 0.257286 1.131654 0.112 Uiso 1 1 calc R . . . .
H98B H 0.737880 0.195515 1.094576 0.112 Uiso 1 1 calc R . . . .
C99 C 0.6692(7) 0.2542(7) 1.0547(7) 0.098(5) Uani 1 1 d . . . . .
H99A H 0.646958 0.222892 1.026259 0.148 Uiso 1 1 calc GR . . . .
H99B H 0.691277 0.280009 1.033394 0.148 Uiso 1 1 calc GR . . . .
H99C H 0.639612 0.278349 1.068384 0.148 Uiso 1 1 calc GR . . . .
C100 C 0.6635(6) 0.0861(6) 1.2234(6) 0.079(3) Uani 1 1 d . U . . .
H10A H 0.625713 0.108730 1.201000 0.094 Uiso 1 1 calc R . . . .
H10B H 0.653759 0.062135 1.256137 0.094 Uiso 1 1 calc R . . . .
C101 C 0.6803(8) 0.0431(7) 1.1773(8) 0.108(5) Uani 1 1 d . U . . .
H10C H 0.688206 0.066251 1.143142 0.129 Uiso 1 1 calc R . . . .
H10D H 0.718290 0.020415 1.198889 0.129 Uiso 1 1 calc R . . . .
C102 C 0.6285(12) 0.0013(9) 1.1520(10) 0.147(7) Uani 1 1 d D U . . .
H10E H 0.641410 -0.031753 1.129407 0.176 Uiso 0.63(3) 1 calc R . P A 1
H10F H 0.615067 -0.016244 1.186084 0.176 Uiso 0.63(3) 1 calc R . P A 1
H10G H 0.639833 -0.034278 1.179349 0.176 Uiso 0.37(3) 1 calc R . P A 2
H10H H 0.593504 0.020167 1.162643 0.176 Uiso 0.37(3) 1 calc R . P A 2
C103 C 0.5789(14) 0.0343(16) 1.1107(14) 0.150(12) Uani 0.63(3) 1 d D U P A 1
H10I H 0.576990 0.074369 1.127806 0.226 Uiso 0.63(3) 1 calc GR . P A 1
H10J H 0.539710 0.013316 1.105869 0.226 Uiso 0.63(3) 1 calc GR . P A 1
H10K H 0.585902 0.037860 1.070159 0.226 Uiso 0.63(3) 1 calc GR . P A 1
C104 C 0.0024(4) 0.1557(4) 0.1285(4) 0.0438(19) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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 0.1488 0.1603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.2103 5.8004 '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 Yb1 O2 139.8(2) . . ?
O1 Yb1 N1 67.8(2) . . ?
O1 Yb1 N2 79.1(2) . . ?
O1 Yb1 N3 78.7(2) . . ?
O1 Yb1 N4 138.4(2) . . ?
O1 Yb1 C9 120.5(2) . . ?
O1 Yb1 C18 110.4(2) . . ?
O1 Yb1 C27 94.7(2) . . ?
O1 Yb1 C104 20.7(2) . . ?
O2 Yb1 N1 80.5(2) . . ?
O2 Yb1 N2 68.0(2) . . ?
O2 Yb1 N3 139.0(2) . . ?
O2 Yb1 N4 79.1(2) . . ?
O2 Yb1 C9 20.8(2) . . ?
O2 Yb1 C18 95.6(2) . . ?
O2 Yb1 C27 110.2(2) . . ?
O2 Yb1 C104 121.6(2) . . ?
O3 Yb1 O1 115.0(2) . . ?
O3 Yb1 O2 80.0(2) . . ?
O3 Yb1 N1 78.1(2) . . ?
O3 Yb1 N2 139.4(2) . . ?
O3 Yb1 N3 67.4(2) . . ?
O3 Yb1 N4 79.1(2) . . ?
O3 Yb1 C9 96.5(2) . . ?
O3 Yb1 C18 21.1(2) . . ?
O3 Yb1 C27 119.7(2) . . ?
O3 Yb1 C104 107.3(2) . . ?
O4 Yb1 O1 80.2(2) . . ?
O4 Yb1 O2 113.4(2) . . ?
O4 Yb1 O3 139.5(2) . . ?
O4 Yb1 N1 140.0(2) . . ?
O4 Yb1 N2 78.3(2) . . ?
O4 Yb1 N3 80.4(2) . . ?
O4 Yb1 N4 67.2(2) . . ?
O4 Yb1 C9 107.6(2) . . ?
O4 Yb1 C18 119.5(2) . . ?
O4 Yb1 C27 20.4(2) . . ?
O4 Yb1 C104 97.7(2) . . ?
N1 Yb1 N2 72.7(2) . . ?
N1 Yb1 N3 114.4(2) . . ?
N1 Yb1 N4 151.6(3) . . ?
N1 Yb1 C9 71.8(2) . . ?
N1 Yb1 C18 94.5(2) . . ?
N1 Yb1 C27 160.0(2) . . ?
N1 Yb1 C104 47.4(2) . . ?
N2 Yb1 N4 116.6(2) . . ?
N2 Yb1 C9 47.8(2) . . ?
N2 Yb1 C18 160.4(2) . . ?
N2 Yb1 C27 95.1(2) . . ?
N2 Yb1 C104 72.0(2) . . ?
N3 Yb1 N2 151.4(2) . . ?
N3 Yb1 N4 71.2(2) . . ?
N3 Yb1 C9 159.8(2) . . ?
N3 Yb1 C18 47.5(2) . . ?
N3 Yb1 C27 69.2(2) . . ?
N3 Yb1 C104 92.3(2) . . ?
N4 Yb1 C9 94.4(2) . . ?
N4 Yb1 C18 68.3(2) . . ?
N4 Yb1 C27 48.2(2) . . ?
N4 Yb1 C104 158.9(2) . . ?
C9 Yb1 C18 114.6(2) . . ?
C9 Yb1 C104 104.6(2) . . ?
C18 Yb1 C104 110.6(2) . . ?
C27 Yb1 C9 112.1(2) . . ?
C27 Yb1 C18 101.0(2) . . ?
C27 Yb1 C104 114.3(2) . . ?
O5 Yb2 O7 113.8(2) . . ?
O5 Yb2 O8 81.4(3) . . ?
O5 Yb2 N5 67.5(2) . . ?
O5 Yb2 N6 78.2(2) . . ?
O5 Yb2 N7 76.9(2) . . ?
O5 Yb2 N8 138.9(3) . . ?
O5 Yb2 C37 20.8(2) . . ?
O5 Yb2 C45 120.1(2) . . ?
O5 Yb2 C54 106.5(3) . . ?
O5 Yb2 C64 96.2(3) . . ?
O6 Yb2 O5 139.3(2) . . ?
O6 Yb2 O7 82.1(2) . . ?
O6 Yb2 O8 112.2(3) . . ?
O6 Yb2 N5 81.7(2) . . ?
O6 Yb2 N6 67.7(2) . . ?
O6 Yb2 N7 141.2(2) . . ?
O6 Yb2 N8 79.5(3) . . ?
O6 Yb2 C37 121.2(2) . . ?
O6 Yb2 C45 20.4(2) . . ?
O6 Yb2 C54 98.8(3) . . ?
O6 Yb2 C64 110.1(3) . . ?
O7 Yb2 O8 138.4(2) . . ?
O7 Yb2 N5 76.5(2) . . ?
O7 Yb2 N6 139.7(2) . . ?
O7 Yb2 N7 66.5(3) . . ?
O7 Yb2 N8 77.8(3) . . ?
O7 Yb2 C37 106.1(2) . . ?
O7 Yb2 C45 97.9(2) . . ?
O7 Yb2 C54 19.8(3) . . ?
O7 Yb2 C64 116.5(3) . . ?
O8 Yb2 N5 142.0(2) . . ?
O8 Yb2 N6 79.6(2) . . ?
O8 Yb2 N7 81.1(3) . . ?
O8 Yb2 N8 67.6(3) . . ?
O8 Yb2 C37 99.1(3) . . ?
O8 Yb2 C45 107.3(2) . . ?
O8 Yb2 C54 120.9(3) . . ?
O8 Yb2 C64 22.5(3) . . ?
N5 Yb2 N6 73.4(2) . . ?
N5 Yb2 N7 110.7(2) . . ?
N5 Yb2 C37 47.0(2) . . ?
N5 Yb2 C45 73.1(2) . . ?
N5 Yb2 C54 89.5(2) . . ?
N5 Yb2 C64 162.9(3) . . ?
N6 Yb2 N7 150.4(3) . . ?
N6 Yb2 C37 71.0(2) . . ?
N6 Yb2 C45 47.9(2) . . ?
N6 Yb2 C54 159.2(3) . . ?
N6 Yb2 C64 99.1(3) . . ?
N7 Yb2 C37 90.3(2) . . ?
N7 Yb2 C45 161.5(2) . . ?
N7 Yb2 C54 47.1(3) . . ?
N7 Yb2 C64 68.2(3) . . ?
N8 Yb2 N5 149.9(3) . . ?
N8 Yb2 N6 119.5(3) . . ?
N8 Yb2 N7 72.3(3) . . ?
N8 Yb2 C37 159.2(3) . . ?
N8 Yb2 C45 95.3(2) . . ?
N8 Yb2 C54 70.6(3) . . ?
N8 Yb2 C64 47.1(3) . . ?
C45 Yb2 C37 104.2(2) . . ?
C45 Yb2 C54 116.4(3) . . ?
C54 Yb2 C37 106.1(2) . . ?
C64 Yb2 C37 116.2(3) . . ?
C64 Yb2 C45 113.7(2) . . ?
C64 Yb2 C54 100.4(3) . . ?
C104 O1 Yb1 122.3(5) . . ?
C9 O2 Yb1 120.7(6) . . ?
C18 O3 Yb1 121.0(5) . . ?
C27 O4 Yb1 122.8(5) . . ?
C37 O5 Yb2 123.1(6) . . ?
C45 O6 Yb2 123.3(5) . . ?
C54 O7 Yb2 123.8(7) . . ?
C64 O8 Yb2 117.5(6) . . ?
C1 N1 Yb1 113.9(6) . . ?
C2 N1 Yb1 127.0(6) . . ?
C2 N1 C1 118.8(8) . . ?
C10 N2 Yb1 113.4(6) . . ?
C11 N2 Yb1 128.0(7) . . ?
C11 N2 C10 118.3(8) . . ?
C19 N3 Yb1 113.4(5) . . ?
C20 N3 Yb1 127.8(6) . . ?
C20 N3 C19 117.7(8) . . ?
C28 N4 Yb1 111.9(5) . . ?
C29 N4 Yb1 127.6(7) . . ?
C29 N4 C28 118.8(8) . . ?
C36 N5 Yb2 114.3(6) . . ?
C44 N5 Yb2 126.4(6) . . ?
C44 N5 C36 119.1(8) . . ?
C46 N6 Yb2 112.8(5) . . ?
C47 N6 Yb2 127.8(7) . . ?
C47 N6 C46 119.1(9) . . ?
C55 N7 Yb2 113.3(6) . . ?
C56 N7 Yb2 127.5(7) . . ?
C56 N7 C55 119.0(9) . . ?
C63 N8 Yb2 111.4(7) . . ?
C63 N8 C71 118.5(9) . . ?
C71 N8 Yb2 127.7(7) . . ?
C76 N9 C72 112.1(7) . . ?
C80 N9 C72 105.5(7) . . ?
C80 N9 C76 110.5(8) . . ?
C84 N9 C72 110.9(8) . . ?
C84 N9 C76 104.7(7) . . ?
C84 N9 C80 113.2(8) . . ?
C88 N10 C92 110.2(10) . . ?
C88 N10 C100 105.3(8) . . ?
C96 N10 C88 111.6(10) . . ?
C96 N10 C92 104.7(8) . . ?
C96 N10 C100 113.1(10) . . ?
C100 N10 C92 112.1(10) . . ?
N1 C1 C5 122.4(8) . . ?
N1 C1 C104 117.1(8) . . ?
C104 C1 C5 120.5(8) . . ?
N1 C2 C3 123.3(10) . . ?
C4 C3 C2 118.4(9) . . ?
C3 C4 C5 120.4(10) . . ?
C4 C5 C1 116.7(9) . . ?
C4 C5 C6 126.7(9) . . ?
C6 C5 C1 116.6(9) . . ?
C5 C6 Cl1 118.2(8) . . ?
C7 C6 Cl1 119.1(8) . . ?
C7 C6 C5 122.7(9) . . ?
C6 C7 C8 120.3(9) . . ?
C104 C8 C7 121.9(9) . . ?
O2 C9 Yb1 38.5(4) . . ?
O2 C9 C10 120.4(8) . . ?
O2 C9 C17 122.8(9) . . ?
C10 C9 Yb1 82.9(5) . . ?
C17 C9 Yb1 159.7(8) . . ?
C17 C9 C10 116.7(9) . . ?
N2 C10 C9 115.6(8) . . ?
N2 C10 C14 121.6(9) . . ?
C14 C10 C9 122.7(8) . . ?
N2 C11 C12 123.8(10) . . ?
C13 C12 C11 119.5(10) . . ?
C12 C13 C14 119.4(10) . . ?
C13 C14 C10 117.4(9) . . ?
C13 C14 C15 125.8(10) . . ?
C15 C14 C10 116.8(10) . . ?
C14 C15 Cl2 119.6(10) . . ?
C16 C15 Cl2 120.3(9) . . ?
C16 C15 C14 120.1(10) . . ?
C17 C16 C15 122.1(10) . . ?
C16 C17 C9 121.5(11) . . ?
O3 C18 Yb1 37.9(4) . . ?
O3 C18 C19 118.9(8) . . ?
O3 C18 C26 122.4(9) . . ?
C19 C18 Yb1 82.5(6) . . ?
C26 C18 Yb1 156.5(7) . . ?
C26 C18 C19 118.7(9) . . ?
N3 C19 C18 115.4(8) . . ?
N3 C19 C23 122.3(8) . . ?
C23 C19 C18 122.1(9) . . ?
N3 C20 C21 123.7(9) . . ?
C20 C21 C22 119.3(9) . . ?
C21 C22 C23 119.1(9) . . ?
C19 C23 C24 116.8(9) . . ?
C22 C23 C19 117.7(9) . . ?
C22 C23 C24 125.5(9) . . ?
C23 C24 Cl3 119.6(8) . . ?
C25 C24 Cl3 120.0(8) . . ?
C25 C24 C23 120.4(9) . . ?
C24 C25 C26 122.9(9) . . ?
C25 C26 C18 119.0(10) . . ?
O4 C27 Yb1 36.8(4) . . ?
O4 C27 C28 117.7(8) . . ?
O4 C27 C35 125.4(9) . . ?
C28 C27 Yb1 82.4(5) . . ?
C35 C27 Yb1 156.8(7) . . ?
C35 C27 C28 116.8(8) . . ?
N4 C28 C27 115.6(7) . . ?
N4 C28 C32 121.8(9) . . ?
C32 C28 C27 122.6(8) . . ?
N4 C29 C30 121.8(10) . . ?
C31 C30 C29 120.0(10) . . ?
C30 C31 C32 118.5(9) . . ?
C28 C32 C33 116.3(9) . . ?
C31 C32 C28 119.1(10) . . ?
C31 C32 C33 124.5(10) . . ?
C32 C33 Cl4 119.3(9) . . ?
C34 C33 Cl4 119.3(9) . . ?
C34 C33 C32 121.4(9) . . ?
C33 C34 C35 121.0(10) . . ?
C27 C35 C34 121.9(10) . . ?
N5 C36 C37 115.6(8) . . ?
N5 C36 C41 122.0(9) . . ?
C41 C36 C37 122.4(9) . . ?
O5 C37 Yb2 36.1(4) . . ?
O5 C37 C36 118.5(8) . . ?
O5 C37 C38 122.9(10) . . ?
C36 C37 Yb2 82.9(5) . . ?
C38 C37 Yb2 157.7(8) . . ?
C38 C37 C36 118.6(9) . . ?
C37 C38 C39 119.9(11) . . ?
C40 C39 C38 122.3(10) . . ?
C39 C40 Cl5 121.0(9) . . ?
C39 C40 C41 120.5(10) . . ?
C41 C40 Cl5 118.5(10) . . ?
C36 C41 C40 116.2(10) . . ?
C42 C41 C36 117.9(9) . . ?
C42 C41 C40 125.9(10) . . ?
C43 C42 C41 119.1(9) . . ?
C42 C43 C44 120.0(10) . . ?
N5 C44 C43 121.9(10) . . ?
O6 C45 Yb2 36.3(4) . . ?
O6 C45 C46 118.4(8) . . ?
O6 C45 C53 124.4(8) . . ?
C46 C45 Yb2 82.8(5) . . ?
C53 C45 Yb2 158.9(7) . . ?
C53 C45 C46 117.2(8) . . ?
N6 C46 C45 115.9(8) . . ?
N6 C46 C50 122.0(8) . . ?
C50 C46 C45 122.1(8) . . ?
N6 C47 C48 123.5(10) . . ?
C49 C48 C47 118.6(10) . . ?
C48 C49 C50 119.8(10) . . ?
C46 C50 C51 117.3(9) . . ?
C49 C50 C46 116.6(9) . . ?
C49 C50 C51 126.1(9) . . ?
C50 C51 Cl6 118.4(8) . . ?
C52 C51 Cl6 119.9(8) . . ?
C52 C51 C50 121.7(9) . . ?
C51 C52 C53 122.0(10) . . ?
C45 C53 C52 119.5(9) . . ?
O7 C54 Yb2 36.4(5) . . ?
O7 C54 C55 120.0(9) . . ?
O7 C54 C62 123.4(11) . . ?
C55 C54 Yb2 84.2(6) . . ?
C55 C54 C62 116.6(10) . . ?
C62 C54 Yb2 158.0(8) . . ?
N7 C55 C54 115.2(9) . . ?
N7 C55 C59 121.8(10) . . ?
C54 C55 C59 123.0(10) . . ?
N7 C56 C57 122.6(10) . . ?
C58 C57 C56 119.1(11) . . ?
C57 C58 C59 120.3(11) . . ?
C58 C59 C55 117.1(10) . . ?
C58 C59 C60 126.3(10) . . ?
C60 C59 C55 116.5(10) . . ?
C59 C60 Cl7 118.6(9) . . ?
C61 C60 Cl7 119.9(8) . . ?
C61 C60 C59 121.5(10) . . ?
C60 C61 C62 122.0(11) . . ?
C61 C62 C54 120.3(12) . . ?
N8 C63 C64 118.2(10) . . ?
N8 C63 C68 121.3(10) . . ?
C64 C63 C68 120.5(11) . . ?
O8 C64 Yb2 40.1(4) . . ?
O8 C64 C63 118.7(9) . . ?
O8 C64 C65 120.0(11) . . ?
C63 C64 Yb2 81.0(6) . . ?
C65 C64 Yb2 153.7(9) . . ?
C65 C64 C63 121.3(11) . . ?
C64 C65 C66 118.8(13) . . ?
C67 C66 C65 120.0(11) . . ?
C66 C67 Cl8 117.3(10) . . ?
C66 C67 C68 123.5(11) . . ?
C68 C67 Cl8 119.2(11) . . ?
C67 C68 C63 115.8(12) . . ?
C67 C68 C69 127.8(11) . . ?
C69 C68 C63 116.4(11) . . ?
C70 C69 C68 121.8(11) . . ?
C69 C70 C71 118.4(13) . . ?
N8 C71 C70 123.4(12) . . ?
N9 C72 C73 116.7(8) . . ?
C74 C73 C72 109.0(8) . . ?
C75 C74 C73 111.9(8) . . ?
C77 C76 N9 117.2(8) . . ?
C76 C77 C78 108.6(8) . . ?
C79 C78 C77 115.6(11) . . ?
N9 C80 C81 114.5(9) . . ?
C80 C81 C82 103.9(15) . . ?
C82A C81 C80 115.0(19) . . ?
C83 C82 C81 117(3) . . ?
C83A C82A C81 101(3) . . ?
C85 C84 N9 116.0(9) . . ?
C84 C85 C86 112.0(10) . . ?
C87 C86 C85 115.1(11) . . ?
N10 C88 C89 114.3(12) . . ?
C90 C89 C88 110.9(15) . . ?
C91 C90 C89 105(2) . . ?
C93 C92 N10 117.9(10) . . ?
C92 C93 C94 109.9(10) . . ?
C95 C94 C93 115.3(12) . . ?
N10 C96 C97 114.2(9) . . ?
C98 C97 C96 108.7(9) . . ?
C99 C98 C97 114.8(12) . . ?
N10 C100 C101 113.6(10) . . ?
C102 C101 C100 108.9(13) . . ?
C1A C102 C101 134(2) . . ?
C103 C102 C101 108(2) . . ?
O1 C104 Yb1 37.1(4) . . ?
O1 C104 C1 117.9(7) . . ?
O1 C104 C8 124.0(8) . . ?
C1 C104 Yb1 81.1(5) . . ?
C8 C104 Yb1 160.3(7) . . ?
C8 C104 C1 118.1(8) . . ?
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
Yb1 O1 2.275(5) . ?
Yb1 O2 2.287(6) . ?
Yb1 O3 2.271(6) . ?
Yb1 O4 2.239(6) . ?
Yb1 N1 2.501(8) . ?
Yb1 N2 2.512(7) . ?
Yb1 N3 2.502(7) . ?
Yb1 N4 2.522(7) . ?
Yb1 C9 3.157(9) . ?
Yb1 C18 3.171(9) . ?
Yb1 C27 3.144(9) . ?
Yb1 C104 3.192(8) . ?
Yb2 O5 2.240(7) . ?
Yb2 O6 2.233(7) . ?
Yb2 O7 2.253(6) . ?
Yb2 O8 2.278(7) . ?
Yb2 N5 2.510(7) . ?
Yb2 N6 2.523(8) . ?
Yb2 N7 2.541(8) . ?
Yb2 N8 2.498(8) . ?
Yb2 C37 3.183(9) . ?
Yb2 C45 3.152(9) . ?
Yb2 C54 3.158(10) . ?
Yb2 C64 3.141(10) . ?
Cl1 C6 1.766(9) . ?
Cl2 C15 1.732(11) . ?
Cl3 C24 1.740(10) . ?
Cl4 C33 1.754(10) . ?
Cl5 C40 1.752(11) . ?
Cl6 C51 1.758(10) . ?
Cl7 C60 1.766(11) . ?
Cl8 C67 1.765(12) . ?
O1 C104 1.332(10) . ?
O2 C9 1.302(11) . ?
O3 C18 1.333(11) . ?
O4 C27 1.305(10) . ?
O5 C37 1.348(11) . ?
O6 C45 1.315(10) . ?
O7 C54 1.289(11) . ?
O8 C64 1.354(12) . ?
N1 C1 1.351(11) . ?
N1 C2 1.311(11) . ?
N2 C10 1.366(11) . ?
N2 C11 1.319(12) . ?
N3 C19 1.378(11) . ?
N3 C20 1.324(11) . ?
N4 C28 1.364(11) . ?
N4 C29 1.336(12) . ?
N5 C36 1.372(11) . ?
N5 C44 1.330(12) . ?
N6 C46 1.360(11) . ?
N6 C47 1.292(12) . ?
N7 C55 1.364(12) . ?
N7 C56 1.295(12) . ?
N8 C63 1.330(14) . ?
N8 C71 1.347(14) . ?
N9 C72 1.529(12) . ?
N9 C76 1.518(11) . ?
N9 C80 1.514(12) . ?
N9 C84 1.513(13) . ?
N10 C88 1.519(15) . ?
N10 C92 1.531(15) . ?
N10 C96 1.513(14) . ?
N10 C100 1.521(15) . ?
C1 C5 1.439(12) . ?
C1 C104 1.432(12) . ?
C1A C102 1.45(5) . ?
C2 C3 1.405(14) . ?
C3 C4 1.383(16) . ?
C4 C5 1.384(14) . ?
C5 C6 1.415(14) . ?
C6 C7 1.350(14) . ?
C7 C8 1.387(12) . ?
C8 C104 1.384(12) . ?
C9 C10 1.437(13) . ?
C9 C17 1.408(12) . ?
C10 C14 1.430(13) . ?
C11 C12 1.386(14) . ?
C12 C13 1.367(15) . ?
C13 C14 1.407(15) . ?
C14 C15 1.425(14) . ?
C15 C16 1.399(17) . ?
C16 C17 1.371(16) . ?
C18 C19 1.420(13) . ?
C18 C26 1.404(13) . ?
C19 C23 1.418(12) . ?
C20 C21 1.387(12) . ?
C21 C22 1.394(14) . ?
C22 C23 1.397(13) . ?
C23 C24 1.426(13) . ?
C24 C25 1.370(15) . ?
C25 C26 1.392(15) . ?
C27 C28 1.448(13) . ?
C27 C35 1.374(12) . ?
C28 C32 1.416(12) . ?
C29 C30 1.418(14) . ?
C30 C31 1.381(16) . ?
C31 C32 1.390(15) . ?
C32 C33 1.429(15) . ?
C33 C34 1.362(16) . ?
C34 C35 1.403(14) . ?
C36 C37 1.411(13) . ?
C36 C41 1.408(13) . ?
C37 C38 1.386(13) . ?
C38 C39 1.396(16) . ?
C39 C40 1.345(17) . ?
C40 C41 1.451(14) . ?
C41 C42 1.406(15) . ?
C42 C43 1.383(15) . ?
C43 C44 1.401(13) . ?
C45 C46 1.439(12) . ?
C45 C53 1.404(13) . ?
C46 C50 1.415(12) . ?
C47 C48 1.393(15) . ?
C48 C49 1.374(16) . ?
C49 C50 1.407(14) . ?
C50 C51 1.418(14) . ?
C51 C52 1.324(15) . ?
C52 C53 1.436(14) . ?
C54 C55 1.412(14) . ?
C54 C62 1.429(14) . ?
C55 C59 1.428(13) . ?
C56 C57 1.445(14) . ?
C57 C58 1.330(16) . ?
C58 C59 1.412(15) . ?
C59 C60 1.419(15) . ?
C60 C61 1.351(16) . ?
C61 C62 1.393(15) . ?
C63 C64 1.384(15) . ?
C63 C68 1.480(14) . ?
C64 C65 1.384(15) . ?
C65 C66 1.428(17) . ?
C66 C67 1.378(19) . ?
C67 C68 1.380(17) . ?
C68 C69 1.391(17) . ?
C69 C70 1.336(17) . ?
C70 C71 1.414(15) . ?
C72 C73 1.553(14) . ?
C73 C74 1.533(13) . ?
C74 C75 1.520(13) . ?
C76 C77 1.517(14) . ?
C77 C78 1.538(14) . ?
C78 C79 1.463(18) . ?
C80 C81 1.530(14) . ?
C81 C82 1.537(18) . ?
C81 C82A 1.512(18) . ?
C82 C83 1.48(5) . ?
C82A C83A 1.46(5) . ?
C84 C85 1.490(15) . ?
C85 C86 1.546(17) . ?
C86 C87 1.518(17) . ?
C88 C89 1.52(2) . ?
C89 C90 1.50(3) . ?
C90 C91 1.391(18) . ?
C92 C93 1.495(16) . ?
C93 C94 1.525(18) . ?
C94 C95 1.495(17) . ?
C96 C97 1.558(17) . ?
C97 C98 1.547(17) . ?
C98 C99 1.479(18) . ?
C100 C101 1.548(18) . ?
C101 C102 1.47(2) . ?
C102 C103 1.429(18) . ?
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
Yb1 O1 C104 C1 -7.2(10) . . . . ?
Yb1 O1 C104 C8 172.4(7) . . . . ?
Yb1 O2 C9 C10 -14.4(11) . . . . ?
Yb1 O2 C9 C17 169.2(7) . . . . ?
Yb1 O3 C18 C19 -17.7(11) . . . . ?
Yb1 O3 C18 C26 162.3(7) . . . . ?
Yb1 O4 C27 C28 -18.0(10) . . . . ?
Yb1 O4 C27 C35 158.9(7) . . . . ?
Yb1 N1 C1 C5 -173.9(6) . . . . ?
Yb1 N1 C1 C104 7.5(10) . . . . ?
Yb1 N1 C2 C3 172.5(8) . . . . ?
Yb1 N2 C10 C9 5.5(9) . . . . ?
Yb1 N2 C10 C14 -172.6(7) . . . . ?
Yb1 N2 C11 C12 173.1(7) . . . . ?
Yb1 N3 C19 C18 12.9(9) . . . . ?
Yb1 N3 C19 C23 -163.8(6) . . . . ?
Yb1 N3 C20 C21 164.4(7) . . . . ?
Yb1 N4 C28 C27 15.8(9) . . . . ?
Yb1 N4 C28 C32 -163.6(6) . . . . ?
Yb1 N4 C29 C30 162.4(7) . . . . ?
Yb1 C9 C10 N2 -4.1(7) . . . . ?
Yb1 C9 C10 C14 174.0(8) . . . . ?
Yb1 C9 C17 C16 -161.9(14) . . . . ?
Yb1 C18 C19 N3 -9.4(7) . . . . ?
Yb1 C18 C19 C23 167.3(8) . . . . ?
Yb1 C18 C26 C25 -149.9(13) . . . . ?
Yb1 C27 C28 N4 -11.8(7) . . . . ?
Yb1 C27 C28 C32 167.6(8) . . . . ?
Yb1 C27 C35 C34 -144.9(14) . . . . ?
Yb2 O5 C37 C36 -10.3(11) . . . . ?
Yb2 O5 C37 C38 169.5(7) . . . . ?
Yb2 O6 C45 C46 -12.3(10) . . . . ?
Yb2 O6 C45 C53 168.0(7) . . . . ?
Yb2 O7 C54 C55 -11.0(12) . . . . ?
Yb2 O7 C54 C62 167.9(7) . . . . ?
Yb2 O8 C64 C63 -21.8(12) . . . . ?
Yb2 O8 C64 C65 157.3(8) . . . . ?
Yb2 N5 C36 C37 6.0(9) . . . . ?
Yb2 N5 C36 C41 -173.0(7) . . . . ?
Yb2 N5 C44 C43 172.3(7) . . . . ?
Yb2 N6 C46 C45 9.4(9) . . . . ?
Yb2 N6 C46 C50 -169.1(7) . . . . ?
Yb2 N6 C47 C48 168.9(8) . . . . ?
Yb2 N7 C55 C54 5.0(9) . . . . ?
Yb2 N7 C55 C59 -174.0(6) . . . . ?
Yb2 N7 C56 C57 173.2(7) . . . . ?
Yb2 N8 C63 C64 17.9(11) . . . . ?
Yb2 N8 C63 C68 -161.2(8) . . . . ?
Yb2 N8 C71 C70 162.0(9) . . . . ?
Yb2 C37 C38 C39 -165.2(13) . . . . ?
Yb2 C45 C46 N6 -7.0(7) . . . . ?
Yb2 C45 C46 C50 171.5(8) . . . . ?
Yb2 C45 C53 C52 -159.5(12) . . . . ?
Yb2 C54 C55 N7 -3.7(7) . . . . ?
Yb2 C54 C55 C59 175.3(8) . . . . ?
Yb2 C54 C62 C61 -162.3(14) . . . . ?
Yb2 C64 C65 C66 -143.7(15) . . . . ?
Cl1 C6 C7 C8 179.3(7) . . . . ?
Cl2 C15 C16 C17 179.9(8) . . . . ?
Cl3 C24 C25 C26 179.7(8) . . . . ?
Cl4 C33 C34 C35 179.0(8) . . . . ?
Cl5 C40 C41 C36 -178.9(7) . . . . ?
Cl5 C40 C41 C42 1.4(15) . . . . ?
Cl6 C51 C52 C53 175.7(8) . . . . ?
Cl7 C60 C61 C62 -179.2(8) . . . . ?
Cl8 C67 C68 C63 -174.3(8) . . . . ?
Cl8 C67 C68 C69 4.5(19) . . . . ?
O2 C9 C10 N2 4.9(12) . . . . ?
O2 C9 C10 C14 -177.0(8) . . . . ?
O2 C9 C17 C16 178.4(9) . . . . ?
O3 C18 C19 N3 1.5(12) . . . . ?
O3 C18 C19 C23 178.2(8) . . . . ?
O3 C18 C26 C25 -177.8(9) . . . . ?
O4 C27 C28 N4 -1.0(12) . . . . ?
O4 C27 C28 C32 178.4(8) . . . . ?
O4 C27 C35 C34 -178.2(9) . . . . ?
O5 C37 C38 C39 178.3(9) . . . . ?
O6 C45 C46 N6 0.3(12) . . . . ?
O6 C45 C46 C50 178.8(8) . . . . ?
O6 C45 C53 C52 -179.5(8) . . . . ?
O7 C54 C55 N7 2.8(13) . . . . ?
O7 C54 C55 C59 -178.2(8) . . . . ?
O7 C54 C62 C61 178.4(9) . . . . ?
O8 C64 C65 C66 -177.9(10) . . . . ?
N1 C1 C5 C4 0.2(13) . . . . ?
N1 C1 C5 C6 179.4(8) . . . . ?
N1 C1 C104 Yb1 -5.4(7) . . . . ?
N1 C1 C104 O1 -1.0(12) . . . . ?
N1 C1 C104 C8 179.3(8) . . . . ?
N1 C2 C3 C4 1.1(16) . . . . ?
N2 C10 C14 C13 -2.8(13) . . . . ?
N2 C10 C14 C15 177.3(8) . . . . ?
N2 C11 C12 C13 0.2(16) . . . . ?
N3 C19 C23 C22 -4.5(13) . . . . ?
N3 C19 C23 C24 177.9(8) . . . . ?
N3 C20 C21 C22 -0.4(14) . . . . ?
N4 C28 C32 C31 -1.7(13) . . . . ?
N4 C28 C32 C33 177.1(8) . . . . ?
N4 C29 C30 C31 -0.7(15) . . . . ?
N5 C36 C37 Yb2 -4.4(7) . . . . ?
N5 C36 C37 O5 1.7(12) . . . . ?
N5 C36 C37 C38 -178.1(8) . . . . ?
N5 C36 C41 C40 179.3(8) . . . . ?
N5 C36 C41 C42 -1.0(14) . . . . ?
N6 C46 C50 C49 -1.5(13) . . . . ?
N6 C46 C50 C51 177.2(8) . . . . ?
N6 C47 C48 C49 0.0(17) . . . . ?
N7 C55 C59 C58 -0.2(13) . . . . ?
N7 C55 C59 C60 178.0(8) . . . . ?
N7 C56 C57 C58 0.4(15) . . . . ?
N8 C63 C64 Yb2 -13.3(8) . . . . ?
N8 C63 C64 O8 0.7(15) . . . . ?
N8 C63 C64 C65 -178.4(10) . . . . ?
N8 C63 C68 C67 175.7(11) . . . . ?
N8 C63 C68 C69 -3.2(16) . . . . ?
N9 C72 C73 C74 166.3(8) . . . . ?
N9 C76 C77 C78 -177.0(9) . . . . ?
N9 C80 C81 C82 167.9(18) . . . . ?
N9 C80 C81 C82A -165(2) . . . . ?
N9 C84 C85 C86 -174.8(10) . . . . ?
N10 C88 C89 C90 171.9(17) . . . . ?
N10 C92 C93 C94 -175.9(14) . . . . ?
N10 C96 C97 C98 -175.8(13) . . . . ?
N10 C100 C101 C102 178.3(14) . . . . ?
C1 N1 C2 C3 -1.2(15) . . . . ?
C1 C5 C6 Cl1 -177.3(7) . . . . ?
C1 C5 C6 C7 1.6(14) . . . . ?
C2 N1 C1 C5 0.6(13) . . . . ?
C2 N1 C1 C104 -178.0(8) . . . . ?
C2 C3 C4 C5 -0.3(16) . . . . ?
C3 C4 C5 C1 -0.3(14) . . . . ?
C3 C4 C5 C6 -179.4(10) . . . . ?
C4 C5 C6 Cl1 1.8(14) . . . . ?
C4 C5 C6 C7 -179.3(10) . . . . ?
C5 C1 C104 Yb1 176.0(8) . . . . ?
C5 C1 C104 O1 -179.7(8) . . . . ?
C5 C1 C104 C8 0.7(13) . . . . ?
C5 C6 C7 C8 0.4(14) . . . . ?
C6 C7 C8 C104 -1.9(14) . . . . ?
C7 C8 C104 Yb1 -164.6(14) . . . . ?
C7 C8 C104 O1 -178.3(8) . . . . ?
C7 C8 C104 C1 1.4(13) . . . . ?
C9 C10 C14 C13 179.2(9) . . . . ?
C9 C10 C14 C15 -0.6(13) . . . . ?
C10 N2 C11 C12 -0.8(14) . . . . ?
C10 C9 C17 C16 1.9(15) . . . . ?
C10 C14 C15 Cl2 -178.5(7) . . . . ?
C10 C14 C15 C16 0.3(14) . . . . ?
C11 N2 C10 C9 -179.7(8) . . . . ?
C11 N2 C10 C14 2.2(13) . . . . ?
C11 C12 C13 C14 -0.8(16) . . . . ?
C12 C13 C14 C10 2.1(15) . . . . ?
C12 C13 C14 C15 -178.1(10) . . . . ?
C13 C14 C15 Cl2 1.7(15) . . . . ?
C13 C14 C15 C16 -179.6(10) . . . . ?
C14 C15 C16 C17 1.2(16) . . . . ?
C15 C16 C17 C9 -2.3(17) . . . . ?
C17 C9 C10 N2 -178.5(8) . . . . ?
C17 C9 C10 C14 -0.4(13) . . . . ?
C18 C19 C23 C22 179.0(8) . . . . ?
C18 C19 C23 C24 1.5(13) . . . . ?
C19 N3 C20 C21 -2.2(12) . . . . ?
C19 C18 C26 C25 2.2(14) . . . . ?
C19 C23 C24 Cl3 -179.2(7) . . . . ?
C19 C23 C24 C25 -1.5(13) . . . . ?
C20 N3 C19 C18 -178.5(8) . . . . ?
C20 N3 C19 C23 4.7(12) . . . . ?
C20 C21 C22 C23 0.6(13) . . . . ?
C21 C22 C23 C19 1.7(13) . . . . ?
C21 C22 C23 C24 179.0(9) . . . . ?
C22 C23 C24 Cl3 3.5(13) . . . . ?
C22 C23 C24 C25 -178.9(9) . . . . ?
C23 C24 C25 C26 2.1(15) . . . . ?
C24 C25 C26 C18 -2.4(16) . . . . ?
C26 C18 C19 N3 -178.6(8) . . . . ?
C26 C18 C19 C23 -1.8(13) . . . . ?
C27 C28 C32 C31 178.9(9) . . . . ?
C27 C28 C32 C33 -2.3(13) . . . . ?
C28 N4 C29 C30 -1.1(14) . . . . ?
C28 C27 C35 C34 -1.3(14) . . . . ?
C28 C32 C33 Cl4 -179.2(7) . . . . ?
C28 C32 C33 C34 3.5(14) . . . . ?
C29 N4 C28 C27 -178.2(8) . . . . ?
C29 N4 C28 C32 2.4(13) . . . . ?
C29 C30 C31 C32 1.4(15) . . . . ?
C30 C31 C32 C28 -0.2(14) . . . . ?
C30 C31 C32 C33 -178.9(9) . . . . ?
C31 C32 C33 Cl4 -0.5(14) . . . . ?
C31 C32 C33 C34 -177.8(10) . . . . ?
C32 C33 C34 C35 -3.6(16) . . . . ?
C33 C34 C35 C27 2.5(16) . . . . ?
C35 C27 C28 N4 -178.2(8) . . . . ?
C35 C27 C28 C32 1.2(13) . . . . ?
C36 N5 C44 C43 -2.1(13) . . . . ?
C36 C37 C38 C39 -1.9(14) . . . . ?
C36 C41 C42 C43 0.1(15) . . . . ?
C37 C36 C41 C40 0.4(14) . . . . ?
C37 C36 C41 C42 -180.0(9) . . . . ?
C37 C38 C39 C40 1.5(17) . . . . ?
C38 C39 C40 Cl5 178.0(8) . . . . ?
C38 C39 C40 C41 -0.1(17) . . . . ?
C39 C40 C41 C36 -0.8(15) . . . . ?
C39 C40 C41 C42 179.6(11) . . . . ?
C40 C41 C42 C43 179.7(10) . . . . ?
C41 C36 C37 Yb2 174.7(9) . . . . ?
C41 C36 C37 O5 -179.2(8) . . . . ?
C41 C36 C37 C38 1.0(14) . . . . ?
C41 C42 C43 C44 -0.2(15) . . . . ?
C42 C43 C44 N5 1.2(15) . . . . ?
C44 N5 C36 C37 -179.0(8) . . . . ?
C44 N5 C36 C41 2.0(13) . . . . ?
C45 C46 C50 C49 -179.9(9) . . . . ?
C45 C46 C50 C51 -1.2(13) . . . . ?
C46 N6 C47 C48 -4.7(15) . . . . ?
C46 C45 C53 C52 0.7(13) . . . . ?
C46 C50 C51 Cl6 -176.6(7) . . . . ?
C46 C50 C51 C52 4.9(14) . . . . ?
C47 N6 C46 C45 -176.1(8) . . . . ?
C47 N6 C46 C50 5.4(13) . . . . ?
C47 C48 C49 C50 3.9(16) . . . . ?
C48 C49 C50 C46 -3.1(15) . . . . ?
C48 C49 C50 C51 178.3(10) . . . . ?
C49 C50 C51 Cl6 1.9(14) . . . . ?
C49 C50 C51 C52 -176.6(10) . . . . ?
C50 C51 C52 C53 -5.8(16) . . . . ?
C51 C52 C53 C45 2.9(15) . . . . ?
C53 C45 C46 N6 -179.9(8) . . . . ?
C53 C45 C46 C50 -1.4(13) . . . . ?
C54 C55 C59 C58 -179.2(9) . . . . ?
C54 C55 C59 C60 -1.0(13) . . . . ?
C55 N7 C56 C57 -1.7(14) . . . . ?
C55 C54 C62 C61 -2.6(14) . . . . ?
C55 C59 C60 Cl7 179.4(7) . . . . ?
C55 C59 C60 C61 -1.2(14) . . . . ?
C56 N7 C55 C54 -179.3(8) . . . . ?
C56 N7 C55 C59 1.7(13) . . . . ?
C56 C57 C58 C59 1.2(15) . . . . ?
C57 C58 C59 C55 -1.2(14) . . . . ?
C57 C58 C59 C60 -179.2(10) . . . . ?
C58 C59 C60 Cl7 -2.6(14) . . . . ?
C58 C59 C60 C61 176.8(10) . . . . ?
C59 C60 C61 C62 1.4(16) . . . . ?
C60 C61 C62 C54 0.6(16) . . . . ?
C62 C54 C55 N7 -176.2(8) . . . . ?
C62 C54 C55 C59 2.8(13) . . . . ?
C63 N8 C71 C70 1.4(16) . . . . ?
C63 C64 C65 C66 1.2(17) . . . . ?
C63 C68 C69 C70 0.3(17) . . . . ?
C64 C63 C68 C67 -3.4(16) . . . . ?
C64 C63 C68 C69 177.6(10) . . . . ?
C64 C65 C66 C67 -0.5(18) . . . . ?
C65 C66 C67 Cl8 176.1(10) . . . . ?
C65 C66 C67 C68 -3(2) . . . . ?
C66 C67 C68 C63 4.3(19) . . . . ?
C66 C67 C68 C69 -176.9(13) . . . . ?
C67 C68 C69 C70 -178.5(13) . . . . ?
C68 C63 C64 Yb2 165.8(9) . . . . ?
C68 C63 C64 O8 179.8(9) . . . . ?
C68 C63 C64 C65 0.8(16) . . . . ?
C68 C69 C70 C71 3.2(19) . . . . ?
C69 C70 C71 N8 -4.2(18) . . . . ?
C71 N8 C63 C64 -178.5(9) . . . . ?
C71 N8 C63 C68 2.4(15) . . . . ?
C72 N9 C76 C77 64.2(11) . . . . ?
C72 N9 C80 C81 177.1(10) . . . . ?
C72 N9 C84 C85 -66.0(12) . . . . ?
C72 C73 C74 C75 164.1(8) . . . . ?
C76 N9 C72 C73 47.3(11) . . . . ?
C76 N9 C80 C81 -61.5(13) . . . . ?
C76 N9 C84 C85 172.8(10) . . . . ?
C76 C77 C78 C79 -165.5(11) . . . . ?
C80 N9 C72 C73 167.6(9) . . . . ?
C80 N9 C76 C77 -53.2(12) . . . . ?
C80 N9 C84 C85 52.3(13) . . . . ?
C80 C81 C82 C83 71(3) . . . . ?
C80 C81 C82A C83A -66(3) . . . . ?
C84 N9 C72 C73 -69.4(10) . . . . ?
C84 N9 C76 C77 -175.4(9) . . . . ?
C84 N9 C80 C81 55.7(13) . . . . ?
C84 C85 C86 C87 63.8(15) . . . . ?
C88 N10 C92 C93 57.0(17) . . . . ?
C88 N10 C96 C97 -66.4(16) . . . . ?
C88 N10 C100 C101 175.0(11) . . . . ?
C88 C89 C90 C91 108(3) . . . . ?
C92 N10 C88 C89 60.2(17) . . . . ?
C92 N10 C96 C97 174.4(13) . . . . ?
C92 N10 C100 C101 -65.2(14) . . . . ?
C92 C93 C94 C95 -176.9(15) . . . . ?
C96 N10 C88 C89 -55.7(17) . . . . ?
C96 N10 C92 C93 177.1(14) . . . . ?
C96 N10 C100 C101 52.9(14) . . . . ?
C96 C97 C98 C99 176.0(13) . . . . ?
C100 N10 C88 C89 -178.8(14) . . . . ?
C100 N10 C92 C93 -59.9(16) . . . . ?
C100 N10 C96 C97 52.2(16) . . . . ?
C100 C101 C102 C1A 141(3) . . . . ?
C100 C101 C102 C103 72(2) . . . . ?
C104 C1 C5 C4 178.7(8) . . . . ?
C104 C1 C5 C6 -2.1(12) . . . . ?
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 0.500 0.000 0.000 511 115 4EtOH
2 0.000 0.000 0.500 446 108 4EtOH
3 0.810 0.018 0.796 8 0 ' '
4 0.500 0.500 0.500 511 115 4EtOH
5 1.000 0.500 0.000 446 108 4EtOH
6 0.810 0.481 0.296 8 0 ' '
7 0.190 0.518 0.704 8 0 ' '
8 0.190 0.981 0.204 8 0 ' '
