#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:39:15 +0100 (lun 09 de ene de 2017) $
#$Revision: 190203 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/11/7041134.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_7041134
loop_
_publ_author_name
'Zhang, Ru-Xia'
'Chang, Yi-Xin'
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Modulation of the relaxation dynamics of linear-shaped tetranuclear
 rare-earth clusters through utilizing different solvents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19117
_journal_page_last               19126
_journal_paper_doi               10.1039/c6dt03500k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C150 H120 Dy4 N8 O24, 3(C2 H3 N)'
_chemical_formula_sum            'C156 H129 Dy4 N11 O24'
_chemical_formula_weight         3191.69
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.768(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.720(2)
_cell_length_b                   18.621(2)
_cell_length_c                   24.284(3)
_cell_measurement_reflns_used    20209
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7072.5(15)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9263
              2theta: -15.0986
scan:
    Number of images: 300
               Slice: -105.0000 - 45.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9263
              2theta: -15.0986
scan:
    Number of images: 200
               Slice: -105.0000 - -5.0000
         Image width: 0.5000
            Exp time: 4.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9263
              2theta: -15.0986
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.000282
_diffrn_orient_matrix_UB_12      0.055488
_diffrn_orient_matrix_UB_13      -0.031759
_diffrn_orient_matrix_UB_21      0.032116
_diffrn_orient_matrix_UB_22      0.021257
_diffrn_orient_matrix_UB_23      0.037425
_diffrn_orient_matrix_UB_31      0.033022
_diffrn_orient_matrix_UB_32      -0.008750
_diffrn_orient_matrix_UB_33      -0.023367
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.570
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3196
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         16232
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+5.7538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13856
_reflns_number_total             16232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041127--7041135.cif.
;
_cod_original_cell_volume        7072.8(15)
_cod_database_code               7041134
_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   0.781
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C74-C75 = C74'-C75'
 1.54 with sigma of 0.01
 O12-C74 = O12-C74'
 1.42 with sigma of 0.01
 O12-H12
 0.87 with sigma of 0.01
 O12-H12A
 0.87 with sigma of 0.01
 C74-H12
 1.925183 with sigma of 0.02
 Dy1-H12
 3.053834 with sigma of 0.02
 C74'-H12A
 1.896097 with sigma of 0.02
 Dy1-H12A
 2.9129 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74') \\sim Ueq, Uanis(C75')
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H12A)=Sof(C74')=Sof(H74C)=Sof(H74D)=Sof(C75')=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=1-FVAR(1)
 Sof(H12)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 FVAR(1)
 Sof(C44A)=Sof(H44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=1-FVAR(2)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=FVAR(2)
 Fixed Sof: N5(0.5) C76(0.5) C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C74'(H74C,H74D)
5.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C75(H75A,H75B,H75C), C75'(H75D,H75E,H75F)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C44A(H44A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A)
5.d Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44A(C45A,C46A,C47A,C48A,C49A)
5.e Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C79(H79A,H79B,H79C)
5.f Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_shelxl_version_number     2014/8
_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
Dy1 Dy 0.05876(2) 0.46965(2) 0.06892(2) 0.01315(3) Uani 1 1 d D . . . .
Dy2 Dy 0.22941(2) 0.52886(2) 0.29744(2) 0.01421(3) Uani 1 1 d . . . . .
O1 O 0.07251(10) 0.47485(8) -0.02677(6) 0.0165(3) Uani 1 1 d . . . . .
O2 O 0.01105(10) 0.48077(9) 0.15536(6) 0.0198(3) Uani 1 1 d . . . . .
O3 O 0.02768(11) 0.52272(10) 0.34268(7) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.0642 0.5355 0.3684 0.039 Uiso 1 1 calc GR . . . .
O4 O 0.12258(10) 0.36168(8) 0.09663(6) 0.0203(3) Uani 1 1 d . . . . .
O5 O -0.04393(10) 0.38026(8) 0.05174(6) 0.0194(3) Uani 1 1 d . . . . .
O6 O 0.16325(10) 0.63720(8) 0.27722(6) 0.0192(3) Uani 1 1 d . . . . .
O7 O 0.31682(10) 0.59626(9) 0.24579(7) 0.0214(3) Uani 1 1 d . . . . .
O8 O 0.34798(10) 0.55177(10) 0.35786(7) 0.0250(4) Uani 1 1 d . . . . .
O9 O 0.18185(10) 0.56011(9) 0.38303(6) 0.0205(3) Uani 1 1 d . . . . .
O10 O 0.32070(10) 0.44872(9) 0.26215(6) 0.0207(3) Uani 1 1 d . . . . .
O11 O 0.22199(10) 0.42099(8) 0.34464(6) 0.0197(3) Uani 1 1 d . . . . .
O12 O 0.08375(10) 0.59739(8) 0.06102(6) 0.0209(3) Uani 1 1 d D . . . .
H12 H 0.084(2) 0.6170(10) 0.0278(6) 0.031 Uiso 0.750(8) 1 d DR . P A 1
H12A H 0.069(5) 0.6127(10) 0.0271(7) 0.031 Uiso 0.250(8) 1 d DR . P A 2
N1 N 0.20814(12) 0.48552(9) 0.04843(7) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.16918(12) 0.49492(10) 0.15048(7) 0.0148(3) Uani 1 1 d . . . . .
N3 N 0.14404(11) 0.49879(10) 0.20359(7) 0.0158(3) Uani 1 1 d . . . . .
N4 N 0.06742(12) 0.51105(10) 0.29508(7) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.22369(14) 0.48663(12) -0.00529(9) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.15063(14) 0.47953(12) -0.04509(9) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.16544(16) 0.47940(16) -0.10012(10) 0.0313(6) Uani 1 1 d . . . . .
H3A H 0.1189 0.4726 -0.1278 0.038 Uiso 1 1 calc R . . . .
C4 C 0.24924(18) 0.4893(2) -0.11619(11) 0.0404(7) Uani 1 1 d . . . . .
H4 H 0.2570 0.4894 -0.1545 0.049 Uiso 1 1 calc R . . . .
C5 C 0.31858(16) 0.49861(18) -0.07860(10) 0.0341(6) Uani 1 1 d . . . . .
H5 H 0.3737 0.5058 -0.0905 0.041 Uiso 1 1 calc R . . . .
C6 C 0.30729(14) 0.49747(14) -0.02169(9) 0.0219(5) Uani 1 1 d . . . . .
C7 C 0.37359(15) 0.50975(14) 0.02062(10) 0.0244(5) Uani 1 1 d . . . . .
H7 H 0.4301 0.5181 0.0116 0.029 Uiso 1 1 calc R . . . .
C8 C 0.35671(14) 0.50973(13) 0.07488(10) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.4012 0.5182 0.1036 0.026 Uiso 1 1 calc R . . . .
C9 C 0.27238(14) 0.49701(12) 0.08744(9) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.24947(14) 0.49865(12) 0.14457(9) 0.0169(4) Uani 1 1 d . . . . .
H10 H 0.2915 0.5023 0.1754 0.020 Uiso 1 1 calc R . . . .
C11 C 0.05937(14) 0.49169(12) 0.19965(8) 0.0163(4) Uani 1 1 d . . . . .
C12 C 0.01651(14) 0.50012(13) 0.25145(9) 0.0180(4) Uani 1 1 d . . . . .
C13 C -0.07895(15) 0.49932(17) 0.24813(10) 0.0295(6) Uani 1 1 d . . . . .
H13A H -0.1024 0.4897 0.2099 0.044 Uiso 1 1 calc R . . . .
H13B H -0.0976 0.4617 0.2724 0.044 Uiso 1 1 calc R . . . .
H13C H -0.0995 0.5460 0.2599 0.044 Uiso 1 1 calc R . . . .
C14 C 0.22414(15) 0.28073(14) 0.17820(10) 0.0261(5) Uani 1 1 d . . . . .
H14 H 0.2328 0.3312 0.1805 0.031 Uiso 1 1 calc R . . . .
C15 C 0.28034(16) 0.23481(15) 0.20854(12) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.3268 0.2539 0.2321 0.039 Uiso 1 1 calc R . . . .
C16 C 0.26894(16) 0.16155(15) 0.20454(12) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.3076 0.1303 0.2254 0.040 Uiso 1 1 calc R . . . .
C17 C 0.20127(17) 0.13331(14) 0.17018(12) 0.0311(6) Uani 1 1 d . . . . .
H17 H 0.1943 0.0828 0.1669 0.037 Uiso 1 1 calc R . . . .
C18 C 0.14369(16) 0.17891(13) 0.14058(11) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.0966 0.1595 0.1177 0.031 Uiso 1 1 calc R . . . .
C19 C 0.15473(14) 0.25300(12) 0.14427(10) 0.0212(5) Uani 1 1 d . . . . .
C20 C 0.09241(14) 0.30388(12) 0.11441(9) 0.0198(4) Uani 1 1 d . . . . .
C21 C 0.00522(15) 0.28527(13) 0.11021(10) 0.0230(5) Uani 1 1 d . . . . .
H21 H -0.0107 0.2434 0.1291 0.028 Uiso 1 1 calc R . . . .
C22 C -0.05909(14) 0.32430(12) 0.08016(9) 0.0188(4) Uani 1 1 d . . . . .
C23 C -0.15039(14) 0.30139(12) 0.07962(10) 0.0206(4) Uani 1 1 d . . . . .
C24 C -0.17709(15) 0.25193(14) 0.11773(11) 0.0270(5) Uani 1 1 d . . . . .
H24 H -0.1360 0.2306 0.1441 0.032 Uiso 1 1 calc R . . . .
C25 C -0.26267(16) 0.23366(14) 0.11748(12) 0.0327(6) Uani 1 1 d . . . . .
H25 H -0.2797 0.2000 0.1436 0.039 Uiso 1 1 calc R . . . .
C26 C -0.32328(16) 0.26416(14) 0.07943(12) 0.0320(6) Uani 1 1 d . . . . .
H26 H -0.3818 0.2514 0.0792 0.038 Uiso 1 1 calc R . . . .
C27 C -0.29792(17) 0.31336(15) 0.04172(12) 0.0339(6) Uani 1 1 d . . . . .
H27 H -0.3393 0.3348 0.0156 0.041 Uiso 1 1 calc R . . . .
C28 C -0.21218(16) 0.33165(14) 0.04177(11) 0.0289(5) Uani 1 1 d . . . . .
H28 H -0.1956 0.3654 0.0155 0.035 Uiso 1 1 calc R . . . .
C29 C 0.01133(16) 0.70395(14) 0.24322(10) 0.0276(5) Uani 1 1 d . . . . .
H29 H 0.0095 0.6582 0.2604 0.033 Uiso 1 1 calc R . . . .
C30 C -0.06355(18) 0.74264(17) 0.23117(12) 0.0380(7) Uani 1 1 d . . . . .
H30 H -0.1167 0.7229 0.2391 0.046 Uiso 1 1 calc R . . . .
C31 C -0.0607(2) 0.81003(17) 0.20754(12) 0.0427(8) Uani 1 1 d . . . . .
H31 H -0.1119 0.8369 0.1996 0.051 Uiso 1 1 calc R . . . .
C32 C 0.0162(2) 0.83823(16) 0.19549(11) 0.0416(7) Uani 1 1 d . . . . .
H32 H 0.0177 0.8847 0.1795 0.050 Uiso 1 1 calc R . . . .
C33 C 0.09145(19) 0.79985(14) 0.20637(11) 0.0313(6) Uani 1 1 d . . . . .
H33 H 0.1441 0.8197 0.1976 0.038 Uiso 1 1 calc R . . . .
C34 C 0.08925(15) 0.73167(12) 0.23037(9) 0.0220(5) Uani 1 1 d . . . . .
C35 C 0.16664(15) 0.68525(12) 0.24041(9) 0.0197(4) Uani 1 1 d . . . . .
C36 C 0.23591(15) 0.69435(13) 0.20857(10) 0.0245(5) Uani 1 1 d . . . . .
H36 H 0.2340 0.7328 0.1828 0.029 Uiso 1 1 calc R . . . .
C37 C 0.30720(14) 0.64932(12) 0.21320(9) 0.0211(5) Uani 1 1 d . . . . .
C38 C 0.37883(15) 0.66098(13) 0.17731(10) 0.0247(5) Uani 1 1 d . . . . .
C39 C 0.45942(16) 0.63332(14) 0.19523(11) 0.0288(5) Uani 1 1 d . . . . .
H39 H 0.4685 0.6103 0.2302 0.035 Uiso 1 1 calc R . . . .
C40 C 0.52659(17) 0.63925(16) 0.16218(12) 0.0364(6) Uani 1 1 d . . . . .
H40 H 0.5814 0.6208 0.1749 0.044 Uiso 1 1 calc R . . . .
C41 C 0.51360(18) 0.67188(18) 0.11103(12) 0.0421(7) Uani 1 1 d . . . . .
H41 H 0.5590 0.6749 0.0881 0.050 Uiso 1 1 calc R . . . .
C42 C 0.4347(2) 0.69999(18) 0.09332(13) 0.0434(7) Uani 1 1 d . . . . .
H42 H 0.4261 0.7233 0.0584 0.052 Uiso 1 1 calc R . . . .
C43 C 0.36714(18) 0.69457(16) 0.12621(11) 0.0345(6) Uani 1 1 d . . . . .
H43 H 0.3128 0.7140 0.1135 0.041 Uiso 1 1 calc R . . . .
C44 C 0.5183(3) 0.5617(3) 0.38934(18) 0.0337(15) Uani 0.549(11) 1 d . . P B 1
H44 H 0.4996 0.5388 0.3553 0.040 Uiso 0.549(11) 1 calc R . P B 1
C45 C 0.6047(3) 0.5758(4) 0.4029(2) 0.0438(18) Uani 0.549(11) 1 d G . P B 1
H45 H 0.6450 0.5626 0.3781 0.053 Uiso 0.549(11) 1 calc R . P B 1
C46 C 0.6320(2) 0.6094(3) 0.4527(2) 0.051(3) Uani 0.549(11) 1 d G . P B 1
H46 H 0.6910 0.6190 0.4619 0.062 Uiso 0.549(11) 1 calc R . P B 1
C47 C 0.5729(3) 0.6288(4) 0.4889(2) 0.059(2) Uani 0.549(11) 1 d G . P B 1
H47 H 0.5916 0.6517 0.5229 0.070 Uiso 0.549(11) 1 calc R . P B 1
C48 C 0.4865(3) 0.6147(5) 0.4754(2) 0.047(2) Uani 0.549(11) 1 d G . P B 1
H48 H 0.4462 0.6279 0.5001 0.056 Uiso 0.549(11) 1 calc R . P B 1
C49 C 0.4592(2) 0.5811(3) 0.42558(19) 0.032(3) Uani 0.549(11) 1 d G . P B 1
C50 C 0.36576(15) 0.56199(14) 0.40907(10) 0.0262(5) Uani 1 1 d . . . . .
C51 C 0.30490(16) 0.56205(17) 0.44760(10) 0.0328(6) Uani 1 1 d . . . . .
H51 H 0.3248 0.5622 0.4859 0.039 Uiso 1 1 calc R . . . .
C52 C 0.21673(15) 0.56187(14) 0.43283(9) 0.0237(5) Uani 1 1 d . . . . .
C53 C 0.15656(16) 0.56693(15) 0.47656(10) 0.0281(5) Uani 1 1 d . . . . .
C54 C 0.1717(2) 0.53122(19) 0.52752(12) 0.0469(8) Uani 1 1 d . . . . .
H54 H 0.2228 0.5044 0.5358 0.056 Uiso 1 1 calc R . . . .
C55 C 0.1116(2) 0.5351(2) 0.56610(13) 0.0579(10) Uani 1 1 d . . . . .
H55 H 0.1215 0.5107 0.6005 0.069 Uiso 1 1 calc R . . . .
C56 C 0.0373(2) 0.5747(2) 0.55390(13) 0.0537(9) Uani 1 1 d . . . . .
H56 H -0.0034 0.5780 0.5802 0.064 Uiso 1 1 calc R . . . .
C57 C 0.0230(2) 0.6087(2) 0.50468(13) 0.0518(9) Uani 1 1 d . . . . .
H57 H -0.0282 0.6354 0.4966 0.062 Uiso 1 1 calc R . . . .
C58 C 0.08188(19) 0.60525(17) 0.46555(12) 0.0398(7) Uani 1 1 d . . . . .
H58 H 0.0705 0.6294 0.4312 0.048 Uiso 1 1 calc R . . . .
C59 C 0.47560(17) 0.43844(15) 0.22207(11) 0.0298(6) Uani 1 1 d . . . . .
H59 H 0.4455 0.4827 0.2189 0.036 Uiso 1 1 calc R . . . .
C60 C 0.54783(19) 0.42903(17) 0.19411(12) 0.0400(7) Uani 1 1 d . . . . .
H60 H 0.5673 0.4671 0.1725 0.048 Uiso 1 1 calc R . . . .
C61 C 0.59126(19) 0.36450(18) 0.19767(13) 0.0428(7) Uani 1 1 d . . . . .
H61 H 0.6401 0.3578 0.1781 0.051 Uiso 1 1 calc R . . . .
C62 C 0.56340(18) 0.30976(17) 0.22983(12) 0.0392(7) Uani 1 1 d . . . . .
H62 H 0.5932 0.2653 0.2322 0.047 Uiso 1 1 calc R . . . .
C63 C 0.49203(16) 0.31911(14) 0.25881(11) 0.0289(5) Uani 1 1 d . . . . .
H63 H 0.4742 0.2814 0.2813 0.035 Uiso 1 1 calc R . . . .
C64 C 0.44681(15) 0.38348(13) 0.25487(9) 0.0225(5) Uani 1 1 d . . . . .
C65 C 0.36766(14) 0.39796(12) 0.28318(9) 0.0186(4) Uani 1 1 d . . . . .
C66 C 0.34832(14) 0.35793(13) 0.32882(10) 0.0218(5) Uani 1 1 d . . . . .
H66 H 0.3873 0.3218 0.3429 0.026 Uiso 1 1 calc R . . . .
C67 C 0.27324(14) 0.36882(12) 0.35493(9) 0.0189(4) Uani 1 1 d . . . . .
C68 C 0.25047(14) 0.31646(13) 0.39809(10) 0.0223(5) Uani 1 1 d . . . . .
C69 C 0.20285(17) 0.33936(15) 0.43968(11) 0.0313(6) Uani 1 1 d . . . . .
H69 H 0.1833 0.3876 0.4402 0.038 Uiso 1 1 calc R . . . .
C70 C 0.18358(19) 0.29149(19) 0.48082(13) 0.0429(7) Uani 1 1 d . . . . .
H70 H 0.1524 0.3079 0.5099 0.052 Uiso 1 1 calc R . . . .
C71 C 0.20901(19) 0.22123(18) 0.47982(14) 0.0470(8) Uani 1 1 d . . . . .
H71 H 0.1954 0.1891 0.5080 0.056 Uiso 1 1 calc R . . . .
C72 C 0.2545(2) 0.19721(18) 0.43778(15) 0.0507(9) Uani 1 1 d . . . . .
H72 H 0.2716 0.1483 0.4367 0.061 Uiso 1 1 calc R . . . .
C73 C 0.27536(18) 0.24468(15) 0.39689(13) 0.0373(7) Uani 1 1 d . . . . .
H73 H 0.3068 0.2280 0.3680 0.045 Uiso 1 1 calc R . . . .
C74 C 0.0393(3) 0.6489(2) 0.0926(2) 0.0308(11) Uani 0.750(8) 1 d D U P A 1
H74A H 0.0619 0.6463 0.1320 0.037 Uiso 0.750(8) 1 calc R . P A 1
H74B H -0.0223 0.6367 0.0898 0.037 Uiso 0.750(8) 1 calc R . P A 1
C75 C 0.0501(4) 0.7243(2) 0.07147(18) 0.0539(16) Uani 0.750(8) 1 d D U P A 1
H75A H 0.0195 0.7580 0.0934 0.081 Uiso 0.750(8) 1 calc R . P A 1
H75B H 0.1110 0.7367 0.0748 0.081 Uiso 0.750(8) 1 calc R . P A 1
H75C H 0.0268 0.7271 0.0326 0.081 Uiso 0.750(8) 1 calc R . P A 1
C74' C 0.0742(7) 0.6576(7) 0.0959(6) 0.032(3) Uani 0.250(8) 1 d D U P A 2
H74C H 0.1189 0.6938 0.0907 0.038 Uiso 0.250(8) 1 calc R . P A 2
H74D H 0.0804 0.6424 0.1352 0.038 Uiso 0.250(8) 1 calc R . P A 2
C75' C -0.0142(7) 0.6903(7) 0.0811(6) 0.046(4) Uani 0.250(8) 1 d D U P A 2
H75D H -0.0215 0.7319 0.1049 0.069 Uiso 0.250(8) 1 calc R . P A 2
H75E H -0.0198 0.7055 0.0423 0.069 Uiso 0.250(8) 1 calc R . P A 2
H75F H -0.0581 0.6543 0.0866 0.069 Uiso 0.250(8) 1 calc R . P A 2
N5 N 0.7224(4) 0.4575(4) 0.3104(3) 0.066(2) Uani 0.5 1 d . U P . .
C76 C 0.6865(5) 0.4300(4) 0.3365(3) 0.0527(17) Uani 0.5 1 d . U P . .
C77 C 0.6351(8) 0.3962(5) 0.3716(3) 0.106(4) Uani 0.5 1 d . U P . .
H77A H 0.6696 0.3827 0.4059 0.160 Uiso 0.5 1 calc GR . P . .
H77B H 0.6099 0.3530 0.3536 0.160 Uiso 0.5 1 calc GR . P . .
H77C H 0.5894 0.4289 0.3802 0.160 Uiso 0.5 1 calc GR . P . .
N6 N 0.48645(18) 0.35558(18) 0.02721(12) 0.0562(8) Uani 1 1 d . . . . .
C78 C 0.4438(2) 0.33481(18) 0.05833(13) 0.0432(7) Uani 1 1 d . . . . .
C79 C 0.3879(3) 0.3103(2) 0.09879(16) 0.0672(11) Uani 1 1 d . . . . .
H79A H 0.4113 0.3255 0.1359 0.101 Uiso 1 1 calc GR . . . .
H79B H 0.3839 0.2578 0.0975 0.101 Uiso 1 1 calc GR . . . .
H79C H 0.3308 0.3310 0.0902 0.101 Uiso 1 1 calc GR . . . .
C44A C 0.5088(4) 0.5961(5) 0.3892(2) 0.041(2) Uani 0.451(11) 1 d . . P B 2
H44A H 0.4860 0.5993 0.3515 0.050 Uiso 0.451(11) 1 calc R . P B 2
C45A C 0.5937(4) 0.6140(6) 0.4044(3) 0.057(3) Uani 0.451(11) 1 d G . P B 2
H45A H 0.6290 0.6295 0.3772 0.068 Uiso 0.451(11) 1 calc R . P B 2
C46A C 0.6270(3) 0.6092(4) 0.4595(3) 0.058(5) Uani 0.451(11) 1 d G . P B 2
H46A H 0.6851 0.6215 0.4699 0.069 Uiso 0.451(11) 1 calc R . P B 2
C47A C 0.5755(3) 0.5865(5) 0.4994(2) 0.047(2) Uani 0.451(11) 1 d G . P B 2
H47A H 0.5982 0.5833 0.5371 0.056 Uiso 0.451(11) 1 calc R . P B 2
C48A C 0.4905(3) 0.5686(5) 0.48418(19) 0.0346(19) Uani 0.451(11) 1 d G . P B 2
H48A H 0.4553 0.5531 0.5114 0.041 Uiso 0.451(11) 1 calc R . P B 2
C49A C 0.4572(3) 0.5734(3) 0.4291(2) 0.024(3) Uani 0.451(11) 1 d G . 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Dy1 Dy1 36.33(3) 3_565 3_565
O1 Dy1 Dy1 37.81(4) . 3_565
O1 Dy1 O1 74.13(6) . 3_565
O1 Dy1 O12 81.37(5) . .
O1 Dy1 N1 67.22(6) . .
O1 Dy1 N1 130.33(5) 3_565 .
O1 Dy1 N2 136.96(5) 3_565 .
O1 Dy1 N2 129.58(5) . .
O2 Dy1 Dy1 126.61(4) . 3_565
O2 Dy1 O1 90.29(5) . 3_565
O2 Dy1 O1 164.40(5) . .
O2 Dy1 O4 89.11(6) . .
O2 Dy1 O5 86.81(5) . .
O2 Dy1 O12 93.10(6) . .
O2 Dy1 N1 125.14(6) . .
O2 Dy1 N2 62.21(6) . .
O4 Dy1 Dy1 131.85(4) . 3_565
O4 Dy1 O1 144.40(5) . 3_565
O4 Dy1 O1 104.01(5) . .
O4 Dy1 O5 72.76(6) . .
O4 Dy1 O12 143.76(5) . .
O4 Dy1 N1 76.65(6) . .
O4 Dy1 N2 72.09(6) . .
O5 Dy1 Dy1 77.84(4) . 3_565
O5 Dy1 O1 89.04(5) . .
O5 Dy1 O1 71.67(5) . 3_565
O5 Dy1 O12 143.47(5) . .
O5 Dy1 N1 134.98(6) . .
O5 Dy1 N2 132.75(5) . .
O12 Dy1 Dy1 73.06(4) . 3_565
O12 Dy1 O1 71.80(5) . 3_565
O12 Dy1 N1 72.61(6) . .
O12 Dy1 N2 77.08(5) . .
N1 Dy1 Dy1 100.02(4) . 3_565
N1 Dy1 N2 62.98(6) . .
N2 Dy1 Dy1 149.12(4) . 3_565
O6 Dy2 O7 71.93(5) . .
O6 Dy2 O9 78.15(5) . .
O6 Dy2 O11 145.12(5) . .
O6 Dy2 N3 79.53(6) . .
O6 Dy2 N4 71.45(6) . .
O7 Dy2 O9 127.03(6) . .
O7 Dy2 O11 142.83(5) . .
O7 Dy2 N3 85.63(6) . .
O7 Dy2 N4 134.35(6) . .
O8 Dy2 O6 107.13(6) . .
O8 Dy2 O7 75.98(6) . .
O8 Dy2 O9 72.47(6) . .
O8 Dy2 O10 82.03(6) . .
O8 Dy2 O11 85.58(6) . .
O8 Dy2 N3 156.94(6) . .
O8 Dy2 N4 141.29(6) . .
O9 Dy2 N3 130.49(5) . .
O9 Dy2 N4 69.41(6) . .
O10 Dy2 O6 140.96(5) . .
O10 Dy2 O7 73.93(6) . .
O10 Dy2 O9 139.22(6) . .
O10 Dy2 O11 71.71(5) . .
O10 Dy2 N3 79.56(6) . .
O10 Dy2 N4 124.37(6) . .
O11 Dy2 O9 75.02(6) . .
O11 Dy2 N3 101.55(6) . .
O11 Dy2 N4 78.46(6) . .
N4 Dy2 N3 61.71(6) . .
Dy1 O1 Dy1 105.87(6) . 3_565
C2 O1 Dy1 120.26(13) . .
C2 O1 Dy1 126.40(13) . 3_565
C11 O2 Dy1 124.30(14) . .
N4 O3 H3 109.5 . .
C20 O4 Dy1 132.00(14) . .
C22 O5 Dy1 130.27(14) . .
C35 O6 Dy2 135.93(14) . .
C37 O7 Dy2 136.08(14) . .
C50 O8 Dy2 138.09(15) . .
C52 O9 Dy2 134.34(15) . .
C65 O10 Dy2 133.73(14) . .
C67 O11 Dy2 134.13(14) . .
Dy1 O12 H12 119.5(14) . .
Dy1 O12 H12A 111.1(16) . .
C74 O12 Dy1 121.1(2) . .
C74 O12 H12 104.6(14) . .
C74' O12 Dy1 134.4(7) . .
C74' O12 H12A 105.5(18) . .
C1 N1 Dy1 117.70(14) . .
C9 N1 Dy1 123.06(14) . .
C9 N1 C1 119.12(19) . .
N3 N2 Dy1 119.84(13) . .
C10 N2 Dy1 121.57(14) . .
C10 N2 N3 118.36(18) . .
N2 N3 Dy2 131.21(13) . .
C11 N3 Dy2 120.75(13) . .
C11 N3 N2 107.68(17) . .
O3 N4 Dy2 119.43(13) . .
C12 N4 Dy2 125.25(14) . .
C12 N4 O3 114.78(18) . .
N1 C1 C2 116.09(19) . .
N1 C1 C6 122.2(2) . .
C6 C1 C2 121.6(2) . .
O1 C2 C1 118.57(19) . .
O1 C2 C3 124.5(2) . .
C3 C2 C1 116.9(2) . .
C2 C3 H3A 119.5 . .
C2 C3 C4 121.1(2) . .
C4 C3 H3A 119.5 . .
C3 C4 H4 118.9 . .
C5 C4 C3 122.3(2) . .
C5 C4 H4 118.9 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.0(2) . .
C6 C5 H5 120.5 . .
C5 C6 C1 119.1(2) . .
C7 C6 C1 117.1(2) . .
C7 C6 C5 123.8(2) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.1(2) . .
C8 C7 H7 119.9 . .
C7 C8 H8 120.5 . .
C7 C8 C9 119.0(2) . .
C9 C8 H8 120.5 . .
N1 C9 C8 122.4(2) . .
N1 C9 C10 115.80(19) . .
C8 C9 C10 121.8(2) . .
N2 C10 C9 116.17(19) . .
N2 C10 H10 121.9 . .
C9 C10 H10 121.9 . .
O2 C11 N3 125.86(19) . .
O2 C11 C12 116.63(19) . .
N3 C11 C12 117.46(19) . .
N4 C12 C11 114.63(19) . .
N4 C12 C13 126.0(2) . .
C11 C12 C13 119.26(19) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14 119.9 . .
C15 C14 C19 120.2(2) . .
C19 C14 H14 119.9 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.1(2) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.3(2) . .
C17 C16 H16 119.9 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(2) . .
C18 C17 H17 120.0 . .
C17 C18 H18 119.9 . .
C17 C18 C19 120.2(2) . .
C19 C18 H18 119.9 . .
C14 C19 C20 119.1(2) . .
C18 C19 C14 119.3(2) . .
C18 C19 C20 121.7(2) . .
O4 C20 C19 116.93(19) . .
O4 C20 C21 125.3(2) . .
C21 C20 C19 117.7(2) . .
C20 C21 H21 118.0 . .
C22 C21 C20 124.1(2) . .
C22 C21 H21 118.0 . .
O5 C22 C21 122.8(2) . .
O5 C22 C23 117.12(19) . .
C21 C22 C23 120.1(2) . .
C24 C23 C22 122.2(2) . .
C28 C23 C22 119.8(2) . .
C28 C23 C24 117.9(2) . .
C23 C24 H24 119.5 . .
C25 C24 C23 120.9(2) . .
C25 C24 H24 119.5 . .
C24 C25 H25 119.8 . .
C26 C25 C24 120.4(2) . .
C26 C25 H25 119.8 . .
C25 C26 H26 120.3 . .
C25 C26 C27 119.4(2) . .
C27 C26 H26 120.3 . .
C26 C27 H27 119.8 . .
C26 C27 C28 120.4(2) . .
C28 C27 H27 119.8 . .
C23 C28 C27 121.0(2) . .
C23 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C30 C29 H29 119.8 . .
C30 C29 C34 120.5(3) . .
C34 C29 H29 119.8 . .
C29 C30 H30 120.1 . .
C31 C30 C29 119.8(3) . .
C31 C30 H30 120.1 . .
C30 C31 H31 120.0 . .
C32 C31 C30 120.0(3) . .
C32 C31 H31 120.0 . .
C31 C32 H32 119.5 . .
C31 C32 C33 121.0(3) . .
C33 C32 H32 119.5 . .
C32 C33 H33 120.3 . .
C32 C33 C34 119.5(3) . .
C34 C33 H33 120.3 . .
C29 C34 C33 119.3(2) . .
C29 C34 C35 118.0(2) . .
C33 C34 C35 122.7(2) . .
O6 C35 C34 115.6(2) . .
O6 C35 C36 124.1(2) . .
C36 C35 C34 120.2(2) . .
C35 C36 H36 118.6 . .
C37 C36 C35 122.9(2) . .
C37 C36 H36 118.6 . .
O7 C37 C36 124.3(2) . .
O7 C37 C38 115.1(2) . .
C36 C37 C38 120.5(2) . .
C39 C38 C37 118.3(2) . .
C43 C38 C37 122.9(2) . .
C43 C38 C39 118.7(2) . .
C38 C39 H39 119.7 . .
C40 C39 C38 120.5(3) . .
C40 C39 H39 119.7 . .
C39 C40 H40 120.0 . .
C41 C40 C39 120.1(3) . .
C41 C40 H40 120.0 . .
C40 C41 H41 120.1 . .
C42 C41 C40 119.8(3) . .
C42 C41 H41 120.1 . .
C41 C42 H42 119.7 . .
C41 C42 C43 120.5(3) . .
C43 C42 H42 119.7 . .
C38 C43 C42 120.4(3) . .
C38 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C45 C44 H44 120.0 . .
C45 C44 C49 120.0 . .
C49 C44 H44 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 H47 120.0 . .
C46 C47 C48 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C44 C49 C50 117.4(3) . .
C48 C49 C44 120.0 . .
C48 C49 C50 122.6(3) . .
O8 C50 C49 114.0(3) . .
O8 C50 C51 124.0(2) . .
O8 C50 C49A 117.1(3) . .
C51 C50 C49 121.8(3) . .
C51 C50 C49A 118.9(3) . .
C50 C51 H51 118.2 . .
C52 C51 C50 123.7(2) . .
C52 C51 H51 118.2 . .
O9 C52 C51 124.3(2) . .
O9 C52 C53 115.6(2) . .
C51 C52 C53 120.0(2) . .
C54 C53 C52 122.2(2) . .
C58 C53 C52 118.9(2) . .
C58 C53 C54 118.9(3) . .
C53 C54 H54 120.0 . .
C55 C54 C53 120.0(3) . .
C55 C54 H54 120.0 . .
C54 C55 H55 120.2 . .
C56 C55 C54 119.7(3) . .
C56 C55 H55 120.2 . .
C55 C56 H56 120.0 . .
C57 C56 C55 120.0(3) . .
C57 C56 H56 120.0 . .
C56 C57 H57 119.4 . .
C56 C57 C58 121.2(3) . .
C58 C57 H57 119.4 . .
C53 C58 C57 120.2(3) . .
C53 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
C60 C59 H59 119.6 . .
C60 C59 C64 120.8(2) . .
C64 C59 H59 119.6 . .
C59 C60 H60 119.9 . .
C61 C60 C59 120.1(3) . .
C61 C60 H60 119.9 . .
C60 C61 H61 120.2 . .
C60 C61 C62 119.6(2) . .
C62 C61 H61 120.2 . .
C61 C62 H62 119.7 . .
C61 C62 C63 120.7(3) . .
C63 C62 H62 119.7 . .
C62 C63 H63 119.9 . .
C64 C63 C62 120.3(2) . .
C64 C63 H63 119.9 . .
C59 C64 C65 117.3(2) . .
C63 C64 C59 118.5(2) . .
C63 C64 C65 124.3(2) . .
O10 C65 C64 114.96(19) . .
O10 C65 C66 123.5(2) . .
C66 C65 C64 121.6(2) . .
C65 C66 H66 118.7 . .
C65 C66 C67 122.7(2) . .
C67 C66 H66 118.7 . .
O11 C67 C66 124.4(2) . .
O11 C67 C68 116.29(19) . .
C66 C67 C68 119.3(2) . .
C69 C68 C67 119.6(2) . .
C69 C68 C73 119.0(2) . .
C73 C68 C67 121.4(2) . .
C68 C69 H69 120.1 . .
C68 C69 C70 119.9(3) . .
C70 C69 H69 120.1 . .
C69 C70 H70 119.6 . .
C71 C70 C69 120.9(3) . .
C71 C70 H70 119.6 . .
C70 C71 H71 120.1 . .
C70 C71 C72 119.8(3) . .
C72 C71 H71 120.1 . .
C71 C72 H72 120.0 . .
C71 C72 C73 119.9(3) . .
C73 C72 H72 120.0 . .
C68 C73 H73 119.8 . .
C72 C73 C68 120.5(3) . .
C72 C73 H73 119.8 . .
O12 C74 H74A 109.4 . .
O12 C74 H74B 109.4 . .
O12 C74 C75 111.0(4) . .
H74A C74 H74B 108.0 . .
C75 C74 H74A 109.4 . .
C75 C74 H74B 109.4 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O12 C74' H74C 109.9 . .
O12 C74' H74D 109.9 . .
O12 C74' C75' 108.7(8) . .
H74C C74' H74D 108.3 . .
C75' C74' H74C 109.9 . .
C75' C74' H74D 109.9 . .
C74' C75' H75D 109.5 . .
C74' C75' H75E 109.5 . .
C74' C75' H75F 109.5 . .
H75D C75' H75E 109.5 . .
H75D C75' H75F 109.5 . .
H75E C75' H75F 109.5 . .
N5 C76 C77 176.9(11) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N6 C78 C79 178.2(4) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79B 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C45A C44A H44A 120.0 . .
C45A C44A C49A 120.0 . .
C49A C44A H44A 120.0 . .
C44A C45A H45A 120.0 . .
C46A C45A C44A 120.0 . .
C46A C45A H45A 120.0 . .
C45A C46A H46A 120.0 . .
C45A C46A C47A 120.0 . .
C47A C46A H46A 120.0 . .
C46A C47A H47A 120.0 . .
C48A C47A C46A 120.0 . .
C48A C47A H47A 120.0 . .
C47A C48A H48A 120.0 . .
C49A C48A C47A 120.0 . .
C49A C48A H48A 120.0 . .
C44A C49A C50 115.4(4) . .
C48A C49A C50 124.4(4) . .
C48A C49A C44A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Dy1 3.8277(4) 3_565
Dy1 O1 2.3573(15) .
Dy1 O1 2.4392(15) 3_565
Dy1 O2 2.3082(15) .
Dy1 O4 2.3165(16) .
Dy1 O5 2.3272(15) .
Dy1 O12 2.4215(16) .
Dy1 N1 2.4665(18) .
Dy1 N2 2.5430(18) .
Dy2 O6 2.2999(15) .
Dy2 O7 2.3201(15) .
Dy2 O8 2.2933(16) .
Dy2 O9 2.3514(15) .
Dy2 O10 2.2954(15) .
Dy2 O11 2.3214(16) .
Dy2 N3 2.5872(18) .
Dy2 N4 2.5629(19) .
O1 Dy1 2.4393(15) 3_565
O1 C2 1.350(3) .
O2 C11 1.269(3) .
O3 H3 0.8400 .
O3 N4 1.385(2) .
O4 C20 1.269(3) .
O5 C22 1.285(3) .
O6 C35 1.270(3) .
O7 C37 1.266(3) .
O8 C50 1.261(3) .
O9 C52 1.277(3) .
O10 C65 1.274(3) .
O11 C67 1.271(3) .
O12 H12 0.886(9) .
O12 H12A 0.882(10) .
O12 C74 1.451(4) .
O12 C74' 1.423(8) .
N1 C1 1.351(3) .
N1 C9 1.331(3) .
N2 N3 1.388(2) .
N2 C10 1.286(3) .
N3 C11 1.331(3) .
N4 C12 1.278(3) .
C1 C2 1.431(3) .
C1 C6 1.425(3) .
C2 C3 1.379(3) .
C3 H3A 0.9500 .
C3 C4 1.423(4) .
C4 H4 0.9500 .
C4 C5 1.361(4) .
C5 H5 0.9500 .
C5 C6 1.411(3) .
C6 C7 1.407(3) .
C7 H7 0.9500 .
C7 C8 1.370(3) .
C8 H8 0.9500 .
C8 C9 1.410(3) .
C9 C10 1.468(3) .
C10 H10 0.9500 .
C11 C12 1.494(3) .
C12 C13 1.495(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.387(4) .
C14 C19 1.398(3) .
C15 H15 0.9500 .
C15 C16 1.378(4) .
C16 H16 0.9500 .
C16 C17 1.388(4) .
C17 H17 0.9500 .
C17 C18 1.388(3) .
C18 H18 0.9500 .
C18 C19 1.392(3) .
C19 C20 1.497(3) .
C20 C21 1.408(3) .
C21 H21 0.9500 .
C21 C22 1.391(3) .
C22 C23 1.496(3) .
C23 C24 1.400(3) .
C23 C28 1.388(3) .
C24 H24 0.9500 .
C24 C25 1.387(3) .
C25 H25 0.9500 .
C25 C26 1.381(4) .
C26 H26 0.9500 .
C26 C27 1.382(4) .
C27 H27 0.9500 .
C27 C28 1.390(3) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.386(3) .
C29 C34 1.393(3) .
C30 H30 0.9500 .
C30 C31 1.382(5) .
C31 H31 0.9500 .
C31 C32 1.377(5) .
C32 H32 0.9500 .
C32 C33 1.384(4) .
C33 H33 0.9500 .
C33 C34 1.399(3) .
C34 C35 1.492(3) .
C35 C36 1.408(3) .
C36 H36 0.9500 .
C36 C37 1.395(3) .
C37 C38 1.507(3) .
C38 C39 1.396(4) .
C38 C43 1.385(4) .
C39 H39 0.9500 .
C39 C40 1.393(3) .
C40 H40 0.9500 .
C40 C41 1.379(4) .
C41 H41 0.9500 .
C41 C42 1.375(5) .
C42 H42 0.9500 .
C42 C43 1.395(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 H46 0.9500 .
C46 C47 1.3900 .
C47 H47 0.9500 .
C47 C48 1.3900 .
C48 H48 0.9500 .
C48 C49 1.3900 .
C49 C50 1.526(4) .
C50 C51 1.404(4) .
C50 C49A 1.485(5) .
C51 H51 0.9500 .
C51 C52 1.396(3) .
C52 C53 1.495(3) .
C53 C54 1.404(4) .
C53 C58 1.377(4) .
C54 H54 0.9500 .
C54 C55 1.398(5) .
C55 H55 0.9500 .
C55 C56 1.388(5) .
C56 H56 0.9500 .
C56 C57 1.351(5) .
C57 H57 0.9500 .
C57 C58 1.393(4) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.391(4) .
C59 C64 1.400(3) .
C60 H60 0.9500 .
C60 C61 1.380(4) .
C61 H61 0.9500 .
C61 C62 1.382(4) .
C62 H62 0.9500 .
C62 C63 1.394(4) .
C63 H63 0.9500 .
C63 C64 1.392(3) .
C64 C65 1.505(3) .
C65 C66 1.394(3) .
C66 H66 0.9500 .
C66 C67 1.409(3) .
C67 C68 1.501(3) .
C68 C69 1.384(3) .
C68 C73 1.394(4) .
C69 H69 0.9500 .
C69 C70 1.395(4) .
C70 H70 0.9500 .
C70 C71 1.369(5) .
C71 H71 0.9500 .
C71 C72 1.378(5) .
C72 H72 0.9500 .
C72 C73 1.393(4) .
C73 H73 0.9500 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C74 C75 1.510(5) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C74' H74C 0.9900 .
C74' H74D 0.9900 .
C74' C75' 1.527(9) .
C75' H75D 0.9800 .
C75' H75E 0.9800 .
C75' H75F 0.9800 .
N5 C76 1.026(10) .
C76 C77 1.385(12) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
N6 C78 1.128(4) .
C78 C79 1.456(5) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C44A H44A 0.9500 .
C44A C45A 1.3900 .
C44A C49A 1.3900 .
C45A H45A 0.9500 .
C45A C46A 1.3900 .
C46A H46A 0.9500 .
C46A C47A 1.3900 .
C47A H47A 0.9500 .
C47A C48A 1.3900 .
C48A H48A 0.9500 .
C48A C49A 1.3900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O9 0.84 1.90 2.616(2) 141.8
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
Dy1 O1 C2 C1 -4.6(3) .
Dy1 O1 C2 C1 140.86(16) 3_565
Dy1 O1 C2 C3 -37.8(3) 3_565
Dy1 O1 C2 C3 176.8(2) .
Dy1 O2 C11 N3 0.4(3) .
Dy1 O2 C11 C12 177.79(14) .
Dy1 O4 C20 C19 -162.07(15) .
Dy1 O4 C20 C21 15.3(3) .
Dy1 O5 C22 C21 -35.2(3) .
Dy1 O5 C22 C23 145.31(16) .
Dy1 O12 C74 C75 -167.3(3) .
Dy1 O12 C74' C75' -92.8(13) .
Dy1 N1 C1 C2 1.0(2) .
Dy1 N1 C1 C6 178.23(17) .
Dy1 N1 C9 C8 -176.58(16) .
Dy1 N1 C9 C10 1.0(3) .
Dy1 N2 N3 Dy2 -176.55(8) .
Dy1 N2 N3 C11 -3.6(2) .
Dy1 N2 C10 C9 7.8(3) .
Dy2 O6 C35 C34 156.72(15) .
Dy2 O6 C35 C36 -20.8(4) .
Dy2 O7 C37 C36 15.3(4) .
Dy2 O7 C37 C38 -163.48(15) .
Dy2 O8 C50 C49 -175.4(3) .
Dy2 O8 C50 C51 -0.6(4) .
Dy2 O8 C50 C49A 178.4(3) .
Dy2 O9 C52 C51 17.9(4) .
Dy2 O9 C52 C53 -164.58(17) .
Dy2 O10 C65 C64 -150.82(16) .
Dy2 O10 C65 C66 29.4(3) .
Dy2 O11 C67 C66 -13.3(3) .
Dy2 O11 C67 C68 166.53(15) .
Dy2 N3 C11 O2 176.09(17) .
Dy2 N3 C11 C12 -1.3(3) .
Dy2 N4 C12 C11 5.2(3) .
Dy2 N4 C12 C13 -171.32(19) .
O1 C2 C3 C4 175.8(3) .
O2 C11 C12 N4 -180.0(2) .
O2 C11 C12 C13 -3.2(3) .
O3 N4 C12 C11 176.70(18) .
O3 N4 C12 C13 0.2(3) .
O4 C20 C21 C22 7.8(4) .
O5 C22 C23 C24 -165.7(2) .
O5 C22 C23 C28 11.7(3) .
O6 C35 C36 C37 2.2(4) .
O7 C37 C38 C39 -23.3(3) .
O7 C37 C38 C43 153.3(2) .
O8 C50 C51 C52 -10.3(5) .
O8 C50 C49A C44A 21.4(6) .
O8 C50 C49A C48A -164.2(5) .
O9 C52 C53 C54 143.2(3) .
O9 C52 C53 C58 -33.8(4) .
O10 C65 C66 C67 1.9(4) .
O11 C67 C68 C69 -27.8(3) .
O11 C67 C68 C73 151.4(2) .
N1 C1 C2 O1 2.2(3) .
N1 C1 C2 C3 -179.0(2) .
N1 C1 C6 C5 -179.4(2) .
N1 C1 C6 C7 -2.3(3) .
N1 C9 C10 N2 -5.7(3) .
N2 N3 C11 O2 2.3(3) .
N2 N3 C11 C12 -175.12(19) .
N3 N2 C10 C9 -177.78(18) .
N3 C11 C12 N4 -2.3(3) .
N3 C11 C12 C13 174.4(2) .
C1 N1 C9 C8 -0.6(3) .
C1 N1 C9 C10 176.94(19) .
C1 C2 C3 C4 -2.9(4) .
C1 C6 C7 C8 1.1(4) .
C2 C1 C6 C5 -2.3(4) .
C2 C1 C6 C7 174.8(2) .
C2 C3 C4 C5 0.6(5) .
C3 C4 C5 C6 0.9(5) .
C4 C5 C6 C1 0.0(4) .
C4 C5 C6 C7 -177.0(3) .
C5 C6 C7 C8 178.1(3) .
C6 C1 C2 O1 -175.0(2) .
C6 C1 C2 C3 3.7(3) .
C6 C7 C8 C9 0.2(4) .
C7 C8 C9 N1 -0.5(4) .
C7 C8 C9 C10 -177.9(2) .
C8 C9 C10 N2 171.9(2) .
C9 N1 C1 C2 -175.2(2) .
C9 N1 C1 C6 2.0(3) .
C10 N2 N3 Dy2 8.9(3) .
C10 N2 N3 C11 -178.2(2) .
C14 C15 C16 C17 0.0(4) .
C14 C19 C20 O4 36.2(3) .
C14 C19 C20 C21 -141.4(2) .
C15 C14 C19 C18 -1.2(4) .
C15 C14 C19 C20 176.7(2) .
C15 C16 C17 C18 -1.4(4) .
C16 C17 C18 C19 1.5(4) .
C17 C18 C19 C14 -0.2(4) .
C17 C18 C19 C20 -178.0(2) .
C18 C19 C20 O4 -146.0(2) .
C18 C19 C20 C21 36.4(3) .
C19 C14 C15 C16 1.3(4) .
C19 C20 C21 C22 -174.9(2) .
C20 C21 C22 O5 2.4(4) .
C20 C21 C22 C23 -178.1(2) .
C21 C22 C23 C24 14.8(3) .
C21 C22 C23 C28 -167.8(2) .
C22 C23 C24 C25 177.6(2) .
C22 C23 C28 C27 -177.6(2) .
C23 C24 C25 C26 0.0(4) .
C24 C23 C28 C27 0.0(4) .
C24 C25 C26 C27 -0.3(4) .
C25 C26 C27 C28 0.5(4) .
C26 C27 C28 C23 -0.3(4) .
C28 C23 C24 C25 0.2(4) .
C29 C30 C31 C32 0.7(4) .
C29 C34 C35 O6 -25.0(3) .
C29 C34 C35 C36 152.6(2) .
C30 C29 C34 C33 1.6(4) .
C30 C29 C34 C35 -175.5(2) .
C30 C31 C32 C33 0.4(4) .
C31 C32 C33 C34 -0.5(4) .
C32 C33 C34 C29 -0.5(4) .
C32 C33 C34 C35 176.4(2) .
C33 C34 C35 O6 158.1(2) .
C33 C34 C35 C36 -24.3(3) .
C34 C29 C30 C31 -1.7(4) .
C34 C35 C36 C37 -175.2(2) .
C35 C36 C37 O7 0.3(4) .
C35 C36 C37 C38 179.0(2) .
C36 C37 C38 C39 157.9(2) .
C36 C37 C38 C43 -25.5(4) .
C37 C38 C39 C40 176.5(2) .
C37 C38 C43 C42 -176.1(3) .
C38 C39 C40 C41 -0.8(4) .
C39 C38 C43 C42 0.5(4) .
C39 C40 C41 C42 1.5(4) .
C40 C41 C42 C43 -1.2(5) .
C41 C42 C43 C38 0.2(5) .
C43 C38 C39 C40 -0.2(4) .
C44 C45 C46 C47 0.0 .
C44 C49 C50 O8 -21.6(6) .
C44 C49 C50 C51 163.4(4) .
C45 C44 C49 C48 0.0 .
C45 C44 C49 C50 -178.1(4) .
C45 C46 C47 C48 0.0 .
C46 C47 C48 C49 0.0 .
C47 C48 C49 C44 0.0 .
C47 C48 C49 C50 178.0(5) .
C48 C49 C50 O8 160.3(4) .
C48 C49 C50 C51 -14.6(5) .
C49 C44 C45 C46 0.0 .
C49 C50 C51 C52 164.2(3) .
C50 C51 C52 O9 1.5(5) .
C50 C51 C52 C53 -175.9(3) .
C51 C50 C49A C44A -159.6(5) .
C51 C50 C49A C48A 14.8(7) .
C51 C52 C53 C54 -39.2(4) .
C51 C52 C53 C58 143.8(3) .
C52 C53 C54 C55 -177.2(3) .
C52 C53 C58 C57 177.6(3) .
C53 C54 C55 C56 -0.5(6) .
C54 C53 C58 C57 0.4(5) .
C54 C55 C56 C57 0.8(6) .
C55 C56 C57 C58 -0.5(6) .
C56 C57 C58 C53 -0.2(6) .
C58 C53 C54 C55 -0.1(5) .
C59 C60 C61 C62 -1.0(5) .
C59 C64 C65 O10 20.1(3) .
C59 C64 C65 C66 -160.1(2) .
C60 C59 C64 C63 -0.1(4) .
C60 C59 C64 C65 -179.4(3) .
C60 C61 C62 C63 -0.2(5) .
C61 C62 C63 C64 1.2(5) .
C62 C63 C64 C59 -1.1(4) .
C62 C63 C64 C65 178.2(2) .
C63 C64 C65 O10 -159.1(2) .
C63 C64 C65 C66 20.6(4) .
C64 C59 C60 C61 1.2(5) .
C64 C65 C66 C67 -177.8(2) .
C65 C66 C67 O11 -9.4(4) .
C65 C66 C67 C68 170.7(2) .
C66 C67 C68 C69 152.1(2) .
C66 C67 C68 C73 -28.7(3) .
C67 C68 C69 C70 -178.1(2) .
C67 C68 C73 C72 179.2(3) .
C68 C69 C70 C71 -1.9(5) .
C69 C68 C73 C72 -1.6(4) .
C69 C70 C71 C72 0.2(5) .
C70 C71 C72 C73 0.8(5) .
C71 C72 C73 C68 -0.1(5) .
C73 C68 C69 C70 2.6(4) .
C44A C45A C46A C47A 0.0 .
C45A C44A C49A C50 174.7(5) .
C45A C44A C49A C48A 0.0 .
C45A C46A C47A C48A 0.0 .
C46A C47A C48A C49A 0.0 .
C47A C48A C49A C50 -174.2(6) .
C47A C48A C49A C44A 0.0 .
C49A C50 C51 C52 170.8(4) .
C49A C44A C45A C46A 0.0 .
