#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:20:36 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/96/7119688.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_7119688
loop_
_publ_author_name
'Li, Xiao-Lei'
'Wu, Jianfeng'
'Zhao, Lang'
'Shi, Wei'
'Cheng, Peng'
'Tang, Jinkui'
_publ_section_title
;
 End-to-end azido-pinned interlocking lanthanide squares.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3026
_journal_page_last               3029
_journal_paper_doi               10.1039/c7cc00048k
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C112 H100 Dy8 N48 O24, 16(O), C2 H8 O2'
_chemical_formula_sum            'C114 H108 Dy8 N48 O42'
_chemical_formula_weight         4122.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-02-14 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7096(10)
_cell_length_b                   30.7140(12)
_cell_length_c                   52.896(2)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.22
_cell_volume                     36895(3)
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            56201
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_min         1.180
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             15936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.520
_exptl_transmission_factor_min   0.320
_refine_diff_density_max         4.081
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9141
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1824P)²+60.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7034
_reflns_number_total             9141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc00048k2.cif
_cod_data_source_block           Dy8L6
_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 7119688.cif.
;
_cod_database_code               7119688
_shelx_shelxl_version_number     2014/7
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C30-O8
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim
Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: H8A(0.5) H30A(0.5) H30B(0.5) H30C(0.5)
5.a Riding coordinates:
 O3(H3), C29(H29A,H29B,H29C), O8(H8A), C30(H30A,H30B,H30C)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N8(H8), C28(H28), C25(H25), C7(H7), C12(H12), C17(H17),
 C11(H11), C9(H9), C16(H16), C23(H23), C20(H20), C21(H21), C22(H22), C2(H2A),
 C15(H15), C27(H27), C5(H5A), C4(H4), C14(H14), C3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
Dy2 Dy 0.25746(2) 0.53850(2) 0.07604(2) 0.03288(17) Uani 1 1 d . . . . .
Dy1 Dy 0.10061(2) 0.51731(2) 0.05734(2) 0.02986(17) Uani 1 1 d . . . . .
O4 O 0.1969(3) 0.50480(17) 0.04491(11) 0.0375(14) Uani 1 1 d . . . . .
O3 O 0.1619(3) 0.55440(17) 0.08304(10) 0.0339(13) Uani 1 1 d . . . . .
H3 H 0.1493 0.5724 0.0959 0.051 Uiso 1 1 d R . . . .
O6 O -0.0750(3) 0.53466(18) 0.20331(12) 0.0407(15) Uani 1 1 d . . . . .
O5 O 0.0258(3) 0.47145(19) 0.04745(12) 0.0407(14) Uani 1 1 d . . . . .
O2 O 0.3487(4) 0.5434(3) 0.10168(17) 0.066(2) Uani 1 1 d . . . . .
O1 O 0.2631(4) 0.5866(3) 0.11328(18) 0.081(3) Uani 1 1 d . U . . .
N4 N 0.0731(4) 0.4845(2) 0.09966(13) 0.0347(16) Uani 1 1 d . . . . .
N6 N 0.1324(3) 0.4387(2) 0.06657(12) 0.0293(14) Uani 1 1 d . . . . .
N11 N 0.2447(3) 0.6497(2) 0.06666(15) 0.0385(17) Uani 1 1 d . . . . .
N7 N 0.0882(4) 0.5136(2) 0.00929(13) 0.0368(17) Uani 1 1 d . . . . .
N3 N 0.0179(4) 0.4917(2) 0.13768(13) 0.0362(17) Uani 1 1 d . . . . .
N1 N -0.0479(3) 0.4609(2) 0.17469(13) 0.0329(16) Uani 1 1 d . . . . .
N2 N -0.0247(3) 0.4325(2) 0.15696(13) 0.0364(17) Uani 1 1 d . . . . .
H2 H -0.0327 0.4052 0.1579 0.044 Uiso 1 1 calc R . . . .
N5 N 0.1001(3) 0.4163(2) 0.08475(13) 0.0329(16) Uani 1 1 d . . . . .
H5 H 0.0996 0.3883 0.0851 0.039 Uiso 1 1 calc R . . . .
N8 N 0.1065(4) 0.5485(2) -0.00430(13) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.1128 0.5460 -0.0203 0.053 Uiso 1 1 calc R . . . .
N9 N 0.1142(3) 0.5869(2) 0.03268(12) 0.0315(16) Uani 1 1 d . . . . .
N12 N 0.2296(4) 0.6851(2) 0.07060(14) 0.0421(19) Uani 1 1 d . . . . .
N10 N 0.2603(4) 0.6136(2) 0.06182(16) 0.049(2) Uani 1 1 d . . . . .
C6 C -0.1150(4) 0.4639(2) 0.21103(18) 0.037(2) Uani 1 1 d . . . . .
C1 C -0.1101(5) 0.5094(3) 0.21635(18) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.1250 0.6250 0.04357(19) 0.028(2) Uani 1 2 d S T P . .
H28 H 0.1250 0.6250 0.0612 0.034 Uiso 1 2 calc RS T P . .
C26 C 0.1147(4) 0.5866(3) 0.00710(15) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.0726(4) 0.4803(3) -0.00336(16) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.0754 0.4820 -0.0209 0.048 Uiso 1 1 calc R . . . .
C19 C 0.0283(5) 0.4374(3) 0.03250(18) 0.046(2) Uani 1 1 d . . . . .
C7 C -0.0833(4) 0.4435(3) 0.19044(16) 0.039(2) Uani 1 1 d . . . . .
H7 H -0.0896 0.4138 0.1884 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2109(4) 0.4757(3) 0.02791(16) 0.0344(19) Uani 1 1 d . . . . .
C13 C 0.1976(4) 0.4310(3) 0.03106(15) 0.0341(19) Uani 1 1 d . . . . .
C12 C 0.1628(4) 0.4143(3) 0.05171(15) 0.0319(18) Uani 1 1 d . . . . .
H12 H 0.1623 0.3843 0.0544 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0699(4) 0.4398(2) 0.10160(14) 0.0306(18) Uani 1 1 d . . . . .
C17 C 0.2410(4) 0.4885(3) 0.00557(17) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.2494 0.5177 0.0026 0.049 Uiso 1 1 calc R . . . .
C11 C 0.0487(4) 0.5063(3) 0.11730(15) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.0525 0.5363 0.1161 0.044 Uiso 1 1 calc R . . . .
C9 C 0.0368(4) 0.4202(3) 0.12098(16) 0.0357(19) Uani 1 1 d . . . . .
H9 H 0.0329 0.3901 0.1222 0.043 Uiso 1 1 calc R . . . .
C8 C 0.0106(4) 0.4476(3) 0.13803(15) 0.0330(19) Uani 1 1 d . . . . .
C16 C 0.2578(5) 0.4570(3) -0.01178(19) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.2775 0.4657 -0.0263 0.059 Uiso 1 1 calc R . . . .
C24 C 0.0512(4) 0.4405(3) 0.00726(17) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.0502(6) 0.4043(3) -0.0084(2) 0.059(3) Uani 1 1 d . . . . .
H23 H 0.0623 0.4072 -0.0251 0.071 Uiso 1 1 calc R . . . .
C20 C 0.0081(5) 0.3953(4) 0.0405(2) 0.056(3) Uani 1 1 d . . . . .
H20 H -0.0070 0.3923 0.0567 0.067 Uiso 1 1 calc R . . . .
C21 C 0.0102(6) 0.3597(4) 0.0252(2) 0.074(4) Uani 1 1 d . . . . .
H21 H -0.0025 0.3329 0.0313 0.089 Uiso 1 1 calc R . . . .
C22 C 0.0312(7) 0.3630(4) 0.0004(2) 0.074(4) Uani 1 1 d . . . . .
H22 H 0.0326 0.3387 -0.0101 0.088 Uiso 1 1 calc R . . . .
C2 C -0.1399(5) 0.5249(3) 0.2370(2) 0.047(2) Uani 1 1 d . . . . .
H2A H -0.1366 0.5543 0.2411 0.057 Uiso 1 1 calc R . . . .
C15 C 0.2466(5) 0.4134(3) -0.00829(18) 0.050(3) Uani 1 1 d . . . . .
H15 H 0.2589 0.3930 -0.0202 0.061 Uiso 1 1 calc R . . . .
C27 C 0.1250 0.6250 -0.0063(2) 0.040(3) Uani 1 2 d S T P . .
H27 H 0.1250 0.6250 -0.0239 0.048 Uiso 1 2 calc RS T P . .
C5 C -0.1519(4) 0.4381(3) 0.2259(2) 0.046(2) Uani 1 1 d . . . . .
H5A H -0.1562 0.4088 0.2219 0.056 Uiso 1 1 calc R . . . .
C4 C -0.1818(5) 0.4543(3) 0.2459(2) 0.053(3) Uani 1 1 d . . . . .
H4 H -0.2065 0.4365 0.2553 0.064 Uiso 1 1 calc R . . . .
C14 C 0.2178(4) 0.4009(3) 0.01241(18) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.2105 0.3714 0.0148 0.051 Uiso 1 1 calc R . . . .
C3 C -0.1749(5) 0.4984(3) 0.2523(2) 0.052(3) Uani 1 1 d . . . . .
H3A H -0.1935 0.5097 0.2665 0.062 Uiso 1 1 calc R . . . .
O9 O -0.0850(5) 0.4643(4) 0.0597(2) 0.098(3) Uani 1 1 d . U . . .
O10 O 0.2801(7) 0.3365(5) 0.0862(3) 0.136(5) Uani 1 1 d . U . . .
O11 O 0.0987(6) 0.3235(5) 0.0853(3) 0.142(5) Uani 1 1 d . U . . .
C29 C 0.3995(10) 0.5193(8) 0.0983(5) 0.158(9) Uani 1 1 d . U . . .
H29A H 0.4017 0.5104 0.0809 0.237 Uiso 1 1 d R . . . .
H29B H 0.3982 0.4940 0.1089 0.237 Uiso 1 1 d R . . . .
H29C H 0.4336 0.5364 0.1024 0.237 Uiso 1 1 d R . . . .
O8 O -0.1250 0.3750 0.0784(4) 0.143(7) Uani 1 2 d DS TU P . .
H8A H -0.1364 0.3987 0.0733 0.215 Uiso 0.5 1 d R . . . .
C30 C -0.1250 0.3750 0.1049(5) 0.166(13) Uani 1 2 d DS TU P . .
H30A H -0.1139 0.3467 0.1109 0.249 Uiso 0.5 1 d R . . A -1
H30B H -0.1637 0.3820 0.1109 0.249 Uiso 0.5 1 d R . . A -1
H30C H -0.0974 0.3963 0.1109 0.249 Uiso 0.5 1 d R . . A -1
O7 O -0.1605(7) 0.6292(6) 0.0627(3) 0.156(6) Uani 1 1 d . U . . .
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
O4 Dy2 Dy1 36.33(15) . .
O4 Dy2 O2 152.4(2) . .
O4 Dy2 O1 147.4(3) . .
O4 Dy2 N3 98.6(2) . 4
O4 Dy2 N1 78.0(2) . 4
O4 Dy2 N10 102.4(3) . .
O3 Dy2 Dy1 33.65(14) . .
O3 Dy2 O4 69.6(2) . .
O3 Dy2 O2 134.5(3) . .
O3 Dy2 O1 77.8(3) . .
O3 Dy2 N3 76.9(2) . 4
O3 Dy2 N1 123.4(2) . 4
O3 Dy2 N10 82.6(2) . .
O6 Dy2 Dy1 118.00(18) 4 .
O6 Dy2 O4 83.7(2) 4 .
O6 Dy2 O3 143.5(2) 4 .
O6 Dy2 O2 78.8(3) 4 .
O6 Dy2 O1 124.3(3) 4 .
O6 Dy2 N3 133.3(2) 4 4
O6 Dy2 N1 71.7(2) 4 4
O6 Dy2 N10 79.2(2) 4 .
O2 Dy2 Dy1 161.3(2) . .
O2 Dy2 N1 76.4(2) . 4
O1 Dy2 Dy1 111.3(2) . .
O1 Dy2 O2 59.0(3) . .
O1 Dy2 N1 123.6(3) . 4
N3 Dy2 Dy1 83.23(18) 4 .
N3 Dy2 O2 78.8(3) 4 .
N3 Dy2 O1 74.9(3) 4 .
N3 Dy2 N1 63.4(2) 4 4
N1 Dy2 Dy1 100.09(17) 4 .
N10 Dy2 Dy1 96.2(2) . .
N10 Dy2 O2 95.1(3) . .
N10 Dy2 O1 71.1(3) . .
N10 Dy2 N3 143.3(2) . 4
N10 Dy2 N1 150.7(2) . 4
O4 Dy1 Dy2 37.58(14) . .
O4 Dy1 N4 114.7(2) . .
O4 Dy1 N6 68.4(2) . .
O4 Dy1 N7 79.3(2) . .
O4 Dy1 N9 83.0(2) . .
O4 Dy1 N12 152.4(2) . 2_565
O3 Dy1 Dy2 33.67(15) . .
O3 Dy1 O4 70.9(2) . .
O3 Dy1 O5 156.2(2) . .
O3 Dy1 N4 79.6(2) . .
O3 Dy1 N6 100.8(2) . .
O3 Dy1 N7 133.6(2) . .
O3 Dy1 N9 78.9(2) . .
O3 Dy1 N12 89.1(3) . 2_565
O5 Dy1 Dy2 151.56(15) . .
O5 Dy1 O4 122.6(2) . .
O5 Dy1 N4 76.8(2) . .
O5 Dy1 N6 70.8(2) . .
O5 Dy1 N7 70.2(2) . .
O5 Dy1 N9 119.9(2) . .
O5 Dy1 N12 83.1(3) . 2_565
N4 Dy1 Dy2 93.99(18) . .
N4 Dy1 N6 61.8(2) . .
N4 Dy1 N7 146.4(2) . .
N6 Dy1 Dy2 81.15(16) . .
N7 Dy1 Dy2 111.94(19) . .
N7 Dy1 N6 100.3(2) . .
N9 Dy1 Dy2 82.73(17) . .
N9 Dy1 N4 145.5(2) . .
N9 Dy1 N6 149.4(2) . .
N9 Dy1 N7 62.5(2) . .
N12 Dy1 Dy2 121.9(2) 2_565 .
N12 Dy1 N4 78.5(2) 2_565 .
N12 Dy1 N6 136.0(2) 2_565 .
N12 Dy1 N7 103.3(2) 2_565 .
N12 Dy1 N9 74.4(2) 2_565 .
Dy1 O4 Dy2 106.1(2) . .
C18 O4 Dy2 129.2(6) . .
C18 O4 Dy1 122.6(6) . .
Dy2 O3 H3 123.3 . .
Dy1 O3 Dy2 112.7(2) . .
Dy1 O3 H3 123.8 . .
C1 O6 Dy2 146.5(6) . 4
C19 O5 Dy1 126.9(6) . .
C29 O2 Dy2 126.5(13) . .
C10 N4 Dy1 118.4(5) . .
C11 N4 Dy1 123.1(5) . .
C11 N4 C10 116.4(7) . .
N5 N6 Dy1 116.6(5) . .
C12 N6 Dy1 125.6(5) . .
C12 N6 N5 114.6(7) . .
N12 N11 N10 178.0(10) . .
N8 N7 Dy1 117.2(5) . .
C25 N7 Dy1 126.1(6) . .
C25 N7 N8 116.2(7) . .
C11 N3 Dy2 123.1(5) . 4
C11 N3 C8 113.5(7) . .
C8 N3 Dy2 122.6(5) . 4
N2 N1 Dy2 116.2(5) . 4
C7 N1 Dy2 128.9(6) . 4
C7 N1 N2 114.7(7) . .
N1 N2 H2 119.8 . .
C8 N2 N1 120.4(6) . .
C8 N2 H2 119.8 . .
N6 N5 H5 121.1 . .
C10 N5 N6 117.7(6) . .
C10 N5 H5 121.1 . .
N7 N8 H8 120.1 . .
C26 N8 N7 119.9(7) . .
C26 N8 H8 120.1 . .
C28 N9 Dy1 123.1(5) . .
C28 N9 C26 116.0(7) . .
C26 N9 Dy1 120.8(5) . .
N11 N12 Dy1 137.1(7) . 2_565
N11 N10 Dy2 144.1(7) . .
C1 C6 C7 122.2(8) . .
C5 C6 C1 119.3(8) . .
C5 C6 C7 118.4(8) . .
O6 C1 C6 121.5(8) . .
O6 C1 C2 121.1(8) . .
C2 C1 C6 117.2(8) . .
N9 C28 N9 128.6(10) . 2_565
N9 C28 H28 115.7 2_565 .
N9 C28 H28 115.7 . .
N8 C26 N9 117.3(8) . .
N8 C26 C27 122.4(8) . .
N9 C26 C27 120.4(8) . .
N7 C25 H25 117.4 . .
N7 C25 C24 125.1(8) . .
C24 C25 H25 117.4 . .
O5 C19 C24 121.5(9) . .
O5 C19 C20 121.7(9) . .
C20 C19 C24 116.8(9) . .
N1 C7 C6 128.5(8) . .
N1 C7 H7 115.8 . .
C6 C7 H7 115.8 . .
O4 C18 C13 122.0(8) . .
O4 C18 C17 120.1(8) . .
C13 C18 C17 118.0(8) . .
C18 C13 C12 123.4(7) . .
C18 C13 C14 118.6(8) . .
C14 C13 C12 118.0(8) . .
N6 C12 C13 123.3(7) . .
N6 C12 H12 118.4 . .
C13 C12 H12 118.4 . .
N4 C10 C9 120.6(7) . .
N5 C10 N4 117.4(7) . .
N5 C10 C9 122.0(7) . .
C18 C17 H17 120.4 . .
C16 C17 C18 119.3(9) . .
C16 C17 H17 120.4 . .
N4 C11 N3 129.2(8) . .
N4 C11 H11 115.4 . .
N3 C11 H11 115.4 . .
C10 C9 H9 121.7 . .
C8 C9 C10 116.6(7) . .
C8 C9 H9 121.7 . .
N3 C8 N2 114.7(7) . .
N3 C8 C9 123.3(8) . .
N2 C8 C9 122.0(7) . .
C17 C16 H16 118.7 . .
C15 C16 C17 122.7(9) . .
C15 C16 H16 118.7 . .
C25 C24 C19 123.0(8) . .
C23 C24 C25 117.2(9) . .
C23 C24 C19 119.7(9) . .
C24 C23 H23 119.1 . .
C24 C23 C22 121.8(11) . .
C22 C23 H23 119.1 . .
C19 C20 H20 118.7 . .
C21 C20 C19 122.5(11) . .
C21 C20 H20 118.7 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.7(11) . .
C22 C21 H21 119.7 . .
C23 C22 H22 120.8 . .
C21 C22 C23 118.4(10) . .
C21 C22 H22 120.8 . .
C1 C2 H2A 118.7 . .
C1 C2 C3 122.6(9) . .
C3 C2 H2A 118.7 . .
C16 C15 H15 120.6 . .
C14 C15 C16 118.8(8) . .
C14 C15 H15 120.6 . .
C26 C27 C26 118.8(10) . 2_565
C26 C27 H27 120.6 2_565 .
C26 C27 H27 120.6 . .
C6 C5 H5A 118.9 . .
C4 C5 C6 122.2(9) . .
C4 C5 H5A 118.9 . .
C5 C4 H4 120.4 . .
C5 C4 C3 119.2(9) . .
C3 C4 H4 120.4 . .
C13 C14 H14 118.7 . .
C15 C14 C13 122.7(9) . .
C15 C14 H14 118.7 . .
C2 C3 C4 119.2(9) . .
C2 C3 H3A 120.4 . .
C4 C3 H3A 120.4 . .
O2 C29 H29A 108.6 . .
O2 C29 H29B 109.3 . .
O2 C29 H29C 110.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C30 O8 H8A 109.6 . .
O8 C30 H30A 109.5 . .
O8 C30 H30B 109.5 . .
O8 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy2 Dy1 3.7537(6) .
Dy2 O4 2.383(6) .
Dy2 O3 2.256(6) .
Dy2 O6 2.186(6) 4
Dy2 O2 2.481(8) .
Dy2 O1 2.466(9) .
Dy2 N3 2.466(7) 4
Dy2 N1 2.553(6) 4
Dy2 N10 2.427(7) .
Dy1 O4 2.315(6) .
Dy1 O3 2.254(6) .
Dy1 O5 2.269(7) .
Dy1 N4 2.533(7) .
Dy1 N6 2.567(6) .
Dy1 N7 2.560(7) .
Dy1 N9 2.523(6) .
Dy1 N12 2.438(8) 2_565
O4 C18 1.306(10) .
O3 H3 0.9217 .
O6 Dy2 2.186(6) 4
O6 C1 1.307(11) .
O5 C19 1.313(11) .
O2 C29 1.38(2) .
N4 C10 1.379(10) .
N4 C11 1.274(10) .
N6 N5 1.390(9) .
N6 C12 1.288(11) .
N11 N12 1.157(10) .
N11 N10 1.193(10) .
N7 N8 1.356(11) .
N7 C25 1.272(11) .
N3 Dy2 2.466(7) 4
N3 C11 1.360(11) .
N3 C8 1.364(10) .
N1 Dy2 2.553(6) 4
N1 N2 1.384(9) .
N1 C7 1.277(11) .
N2 H2 0.8600 .
N2 C8 1.365(11) .
N5 H5 0.8600 .
N5 C10 1.336(11) .
N8 H8 0.8600 .
N8 C26 1.330(11) .
N9 C28 1.327(8) .
N9 C26 1.353(10) .
N12 Dy1 2.438(8) 2_565
C6 C1 1.431(11) .
C6 C7 1.448(12) .
C6 C5 1.396(13) .
C1 C2 1.372(13) .
C28 N9 1.327(8) 2_565
C28 H28 0.9300 .
C26 C27 1.396(10) .
C25 H25 0.9300 .
C25 C24 1.432(13) .
C19 C24 1.435(14) .
C19 C20 1.434(14) .
C7 H7 0.9300 .
C18 C13 1.418(12) .
C18 C17 1.421(13) .
C13 C12 1.443(12) .
C13 C14 1.427(11) .
C12 H12 0.9300 .
C10 C9 1.406(12) .
C17 H17 0.9300 .
C17 C16 1.388(13) .
C11 H11 0.9300 .
C9 H9 0.9300 .
C9 C8 1.370(12) .
C16 H16 0.9300 .
C16 C15 1.375(15) .
C24 C23 1.387(13) .
C23 H23 0.9300 .
C23 C22 1.418(16) .
C20 H20 0.9300 .
C20 C21 1.363(15) .
C21 H21 0.9300 .
C21 C22 1.40(2) .
C22 H22 0.9300 .
C2 H2A 0.9300 .
C2 C3 1.396(14) .
C15 H15 0.9300 .
C15 C14 1.332(14) .
C27 C26 1.397(10) 2_565
C27 H27 0.9300 .
C5 H5A 0.9300 .
C5 C4 1.352(14) .
C4 H4 0.9300 .
C4 C3 1.402(14) .
C14 H14 0.9300 .
C3 H3A 0.9300 .
C29 H29A 0.9602 .
C29 H29B 0.9599 .
C29 H29C 0.9602 .
O8 H8A 0.8204 .
O8 C30 1.398(18) .
C30 H30A 0.9599 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Dy2 O4 C18 C13 101.3(9) . .
Dy2 O4 C18 C17 -78.0(9) . .
Dy2 O6 C1 C6 -5.5(18) 4 .
Dy2 O6 C1 C2 169.0(8) 4 .
Dy2 N3 C11 N4 166.8(8) 4 .
Dy2 N3 C8 N2 15.6(10) 4 .
Dy2 N3 C8 C9 -163.9(7) 4 .
Dy2 N1 N2 C8 -9.6(10) 4 .
Dy2 N1 C7 C6 6.4(15) 4 .
Dy1 O4 C18 C13 -59.8(10) . .
Dy1 O4 C18 C17 120.9(8) . .
Dy1 O5 C19 C24 -52.8(11) . .
Dy1 O5 C19 C20 127.6(9) . .
Dy1 N4 C10 N5 22.8(10) . .
Dy1 N4 C10 C9 -158.4(6) . .
Dy1 N4 C11 N3 160.6(7) . .
Dy1 N6 N5 C10 -22.1(9) . .
Dy1 N6 C12 C13 18.4(12) . .
Dy1 N7 N8 C26 -18.0(11) . .
Dy1 N7 C25 C24 9.3(14) . .
Dy1 N9 C28 N9 176.3(6) . 2_565
Dy1 N9 C26 N8 1.5(12) . .
Dy1 N9 C26 C27 -177.0(5) . .
O4 C18 C13 C12 6.3(14) . .
O4 C18 C13 C14 -176.0(8) . .
O4 C18 C17 C16 177.2(9) . .
O6 C1 C2 C3 -176.1(10) . .
O5 C19 C24 C25 0.1(15) . .
O5 C19 C24 C23 -176.5(9) . .
O5 C19 C20 C21 179.7(10) . .
N4 C10 C9 C8 -2.6(13) . .
N6 N5 C10 N4 0.0(11) . .
N6 N5 C10 C9 -178.8(8) . .
N7 N8 C26 N9 11.2(14) . .
N7 N8 C26 C27 -170.3(7) . .
N7 C25 C24 C19 19.1(15) . .
N7 C25 C24 C23 -164.3(10) . .
N1 N2 C8 N3 -3.1(12) . .
N1 N2 C8 C9 176.4(8) . .
N2 N1 C7 C6 -179.6(9) . .
N5 N6 C12 C13 177.8(7) . .
N5 C10 C9 C8 176.2(8) . .
N8 N7 C25 C24 -179.0(9) . .
N8 C26 C27 C26 -177.7(11) . 2_565
N9 C26 C27 C26 0.7(6) . 2_565
C6 C1 C2 C3 -1.4(16) . .
C6 C5 C4 C3 -0.9(18) . .
C1 C6 C7 N1 0.5(16) . .
C1 C6 C5 C4 -2.7(16) . .
C1 C2 C3 C4 -2.2(18) . .
C28 N9 C26 N8 177.2(7) . .
C28 N9 C26 C27 -1.3(11) . .
C26 N9 C28 N9 0.6(6) . 2_565
C25 N7 N8 C26 169.5(9) . .
C25 C24 C23 C22 178.4(11) . .
C19 C24 C23 C22 -4.8(16) . .
C19 C20 C21 C22 -1.6(19) . .
C7 N1 N2 C8 175.6(8) . .
C7 C6 C1 O6 -2.3(15) . .
C7 C6 C1 C2 -177.0(9) . .
C7 C6 C5 C4 178.1(10) . .
C18 C13 C12 N6 12.4(14) . .
C18 C13 C14 C15 -2.7(14) . .
C18 C17 C16 C15 0.0(16) . .
C13 C18 C17 C16 -2.1(14) . .
C12 N6 N5 C10 176.7(7) . .
C12 C13 C14 C15 175.2(9) . .
C10 N4 C11 N3 -2.3(15) . .
C10 C9 C8 N3 -3.6(13) . .
C10 C9 C8 N2 177.0(8) . .
C17 C18 C13 C12 -174.4(8) . .
C17 C18 C13 C14 3.3(13) . .
C17 C16 C15 C14 0.8(17) . .
C11 N4 C10 N5 -173.5(8) . .
C11 N4 C10 C9 5.3(13) . .
C11 N3 C8 N2 -174.2(8) . .
C11 N3 C8 C9 6.3(12) . .
C8 N3 C11 N4 -3.4(14) . .
C16 C15 C14 C13 0.5(16) . .
C24 C19 C20 C21 0.1(16) . .
C24 C23 C22 C21 3.3(19) . .
C20 C19 C24 C25 179.6(9) . .
C20 C19 C24 C23 3.1(14) . .
C20 C21 C22 C23 0(2) . .
C5 C6 C1 O6 178.5(9) . .
C5 C6 C1 C2 3.8(15) . .
C5 C6 C7 N1 179.7(10) . .
C5 C4 C3 C2 3.3(18) . .
C14 C13 C12 N6 -165.3(8) . .
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 0.125 0.125 0.125 1163 506 ' '
2 0.375 -0.125 0.375 1163 506 ' '
3 0.625 0.125 0.625 1163 506 ' '
4 -0.125 -0.125 0.875 1163 506 ' '
5 0.625 0.125 0.125 37 12 ' '
6 0.125 0.125 0.625 37 12 ' '
7 0.875 0.375 0.375 1163 506 ' '
8 0.375 0.375 0.875 1163 506 ' '
9 0.375 0.375 0.375 37 12 ' '
10 0.875 0.375 0.875 37 12 ' '
11 0.625 0.625 0.125 1163 506 ' '
12 0.125 0.625 0.625 1163 506 ' '
13 0.125 0.625 0.125 37 12 ' '
14 0.625 0.625 0.625 37 12 ' '
15 0.875 0.875 0.375 37 12 ' '
16 0.375 0.875 0.875 37 12 ' '
