#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:00:49 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058790.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_7058790
loop_
_publ_author_name
'Kumar, Manesh'
'Qiu, Cheng-Qiang'
'Zaręba, Jan K.'
'Frontera, Antonio'
'Jassal, Amanpreet Kaur'
'Sahoo, Subash Chandra'
'Liu, Sui-Jun'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Magnetic, luminescence, topological and theoretical studies of
 structurally diverse supramolecular lanthanide coordination polymers with
 flexible glutaric acid as a linker
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14546
_journal_paper_doi               10.1039/C9NJ03664D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C18 H27 Dy2 N O14, H2 O'
_chemical_formula_sum            'C18 H29 Dy2 N O15'
_chemical_formula_weight         824.42
_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
_audit_creation_date             2019-04-10
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2019-08-01 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7102(12)
_cell_length_b                   13.6658(12)
_cell_length_c                   15.8149(14)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.21
_cell_volume                     2688.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302.27
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49408
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         2.058
_exptl_absorpt_coefficient_mu    5.583
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0292
_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)+(0.0506P)²+7.0496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5805
_reflns_number_total             6708
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03664d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058784--7058791.cif.
;
_cod_database_code               7058790
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O13-C18
 1.219 with sigma of 0.02
 O13-C18A
 1.219 with sigma of 0.02
 N1-C18
 1.342 with sigma of 0.02
 N1-C18A
 1.342 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C16) = Uanis(C16A)
4. Others
 Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
 Sof(C18)=Sof(H18)=1-FVAR(3)
 Sof(C18A)=Sof(H18A)=FVAR(3)
5.a Free rotating group:
 O2W(H2WA,H2WB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
5.d Aromatic/amide H refined with riding coordinates:
 C18(H18), C18A(H18A)
5.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,
 H17E,H17F)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3771(4) 0.4657(3) 0.6844(3) 0.0224(8) Uani 1 1 d . . . .
C2 C 0.3845(4) 0.4421(3) 0.5949(3) 0.0261(9) Uani 1 1 d . . . .
H2A H 0.430400 0.489619 0.583854 0.031 Uiso 1 1 calc R . . .
H2B H 0.313621 0.446135 0.543833 0.031 Uiso 1 1 calc R . . .
C3 C 0.4300(4) 0.3399(3) 0.5984(3) 0.0292(10) Uani 1 1 d . . . .
H3A H 0.501410 0.337005 0.648845 0.035 Uiso 1 1 calc R . . .
H3B H 0.385232 0.293227 0.612047 0.035 Uiso 1 1 calc R . . .
C4 C 0.4364(4) 0.3102(3) 0.5084(3) 0.0266(9) Uani 1 1 d . . . .
H4A H 0.367031 0.321497 0.456909 0.032 Uiso 1 1 calc R . . .
H4B H 0.488400 0.351743 0.499076 0.032 Uiso 1 1 calc R . . .
C5 C 0.4677(3) 0.2048(3) 0.5061(3) 0.0204(7) Uani 1 1 d . . . .
C6 C 0.0636(3) 0.3701(3) 0.4248(3) 0.0205(7) Uani 1 1 d . . . .
C7 C 0.1265(4) 0.2788(3) 0.4369(4) 0.0337(11) Uani 1 1 d . . . .
H7A H 0.192499 0.283915 0.493322 0.040 Uiso 1 1 calc R . . .
H7B H 0.145967 0.271848 0.384894 0.040 Uiso 1 1 calc R . . .
C8 C 0.0661(4) 0.1878(3) 0.4429(3) 0.0284(9) Uani 1 1 d . . . .
H8A H -0.004472 0.187315 0.391059 0.034 Uiso 1 1 calc R . . .
H8B H 0.056112 0.189773 0.500075 0.034 Uiso 1 1 calc R . . .
C9 C 0.1256(4) 0.0941(3) 0.4409(3) 0.0300(10) Uani 1 1 d . . . .
H9A H 0.199264 0.098164 0.487393 0.036 Uiso 1 1 calc R . . .
H9B H 0.091741 0.038807 0.456308 0.036 Uiso 1 1 calc R . . .
C10 C 0.1247(4) 0.0783(3) 0.3468(3) 0.0225(8) Uani 1 1 d . . . .
C11 C 0.6502(3) 0.0788(3) 0.4665(3) 0.0185(7) Uani 1 1 d . . . .
C12 C 0.6531(5) 0.1267(4) 0.3824(3) 0.0370(13) Uani 1 1 d . . . .
H12A H 0.682220 0.080204 0.352670 0.044 Uiso 1 1 calc R . . .
H12B H 0.579886 0.140900 0.338705 0.044 Uiso 1 1 calc R . . .
C13 C 0.7169(5) 0.2187(3) 0.3999(3) 0.0330(11) Uani 1 1 d . . . .
H13A H 0.790575 0.205278 0.443118 0.040 Uiso 1 1 calc R . . .
H13B H 0.687872 0.266170 0.428829 0.040 Uiso 1 1 calc R . . .
C14 C 0.7158(4) 0.2617(3) 0.3119(3) 0.0303(10) Uani 1 1 d . . . .
H14A H 0.750077 0.215686 0.286289 0.036 Uiso 1 1 calc R . . .
H14B H 0.641615 0.268570 0.267011 0.036 Uiso 1 1 calc R . . .
C15 C 0.7699(3) 0.3585(3) 0.3223(3) 0.0171(7) Uani 1 1 d . . . .
C16 C 0.2133(18) 0.0359(11) 0.7756(17) 0.066(3) Uani 0.416(12) 1 d . P A 1
H16A H 0.138153 0.024249 0.757687 0.099 Uiso 0.416(12) 1 calc GR P A 1
H16B H 0.249834 0.039550 0.842314 0.099 Uiso 0.416(12) 1 calc GR P A 1
H16C H 0.242869 -0.016765 0.753591 0.099 Uiso 0.416(12) 1 calc GR P A 1
C16A C 0.1384(12) 0.0724(9) 0.6928(11) 0.066(3) Uani 0.584(12) 1 d . P A 2
H16D H 0.134357 0.046641 0.634988 0.099 Uiso 0.584(12) 1 calc GR P A 2
H16E H 0.074250 0.108735 0.681735 0.099 Uiso 0.584(12) 1 calc GR P A 2
H16F H 0.145465 0.019521 0.734953 0.099 Uiso 0.584(12) 1 calc GR P A 2
C17 C 0.3233(17) 0.1570(14) 0.7350(16) 0.073(3) Uani 0.441(14) 1 d . P A 1
H17A H 0.375790 0.110846 0.773688 0.109 Uiso 0.441(14) 1 calc GR P A 1
H17B H 0.343208 0.221644 0.760198 0.109 Uiso 0.441(14) 1 calc GR P A 1
H17C H 0.319807 0.155013 0.673113 0.109 Uiso 0.441(14) 1 calc GR P A 1
C17A C 0.3424(13) 0.0938(11) 0.7713(13) 0.073(3) Uani 0.559(14) 1 d . P A 2
H17D H 0.348354 0.039954 0.812101 0.109 Uiso 0.559(14) 1 calc GR P A 2
H17E H 0.392230 0.144230 0.805378 0.109 Uiso 0.559(14) 1 calc GR P A 2
H17F H 0.358610 0.071809 0.720951 0.109 Uiso 0.559(14) 1 calc GR P A 2
C18 C 0.1419(11) 0.1933(8) 0.7070(10) 0.0403(17) Uani 0.385(11) 1 d D P A 1
H18 H 0.081218 0.168484 0.711686 0.048 Uiso 0.385(11) 1 calc R P A 1
C18A C 0.2222(8) 0.2318(6) 0.7196(7) 0.0403(17) Uani 0.615(11) 1 d D P A 2
H18A H 0.285799 0.267531 0.743354 0.048 Uiso 0.615(11) 1 calc R P A 2
Dy1 Dy 0.10387(2) 0.45484(2) 0.65335(2) 0.02473(7) Uani 1 1 d . . . .
Dy2 Dy 0.38253(2) -0.00626(2) 0.37249(2) 0.02064(7) Uani 1 1 d . . . .
N1 N 0.2281(5) 0.1345(3) 0.7322(4) 0.0474(12) Uani 1 1 d D . . .
O1 O 0.3047(3) 0.4235(2) 0.7022(2) 0.0260(6) Uani 1 1 d . . . .
O2 O 0.4422(3) 0.5230(3) 0.7419(2) 0.0321(7) Uani 1 1 d . . . .
O1W O -0.0758(3) 0.3784(3) 0.5882(3) 0.0451(11) Uani 1 1 d . . . .
H1WA H -0.108068 0.392121 0.530309 0.068 Uiso 1 1 d GR . . .
H1WB H -0.112323 0.400577 0.616455 0.068 Uiso 1 1 d GR . . .
O3 O 0.4277(3) 0.1625(2) 0.4276(2) 0.0293(7) Uani 1 1 d . . . .
O2W O 0.8918(5) 0.2121(5) 0.6634(4) 0.098(3) Uani 1 1 d . . . .
H2WA H 0.929341 0.193836 0.719160 0.147 Uiso 1 1 d G . . .
H2WB H 0.914980 0.184618 0.627247 0.147 Uiso 1 1 d G . . .
O4 O 0.5321(3) 0.1665(2) 0.5807(2) 0.0269(7) Uani 1 1 d . . . .
O5 O 0.0727(3) 0.4197(3) 0.4945(2) 0.0338(8) Uani 1 1 d . . . .
O6 O 0.0000(3) 0.3952(3) 0.3440(2) 0.0325(7) Uani 1 1 d . . . .
O7 O 0.0360(3) 0.0722(4) 0.2776(3) 0.0423(9) Uani 1 1 d . . . .
O8 O 0.2106(3) 0.0735(2) 0.3356(2) 0.0262(6) Uani 1 1 d . . . .
O9 O 0.5807(2) 0.0120(2) 0.4548(2) 0.0194(6) Uani 1 1 d . . . .
O10 O 0.7146(3) 0.1019(2) 0.5459(2) 0.0285(7) Uani 1 1 d . . . .
O11 O 0.8189(3) 0.3979(2) 0.4004(2) 0.0246(6) Uani 1 1 d . . . .
O12 O 0.7648(2) 0.40105(19) 0.24911(18) 0.0174(5) Uani 1 1 d . . . .
O13 O 0.1374(4) 0.2763(2) 0.6786(3) 0.0430(10) Uani 1 1 d D . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 C1 Dy2 174.9(3) . 4_566
O1 C1 C2 118.6(4) . .
O1 C1 Dy2 64.1(2) . 4_566
O2 C1 C2 120.9(4) . .
O2 C1 Dy2 56.5(2) . 4_566
O2 C1 O1 120.5(4) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 C3 110.7(4) . .
H2A C2 H2B 108.1 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
C2 C3 H3A 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C4 C3 C2 113.4(4) . .
C4 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C3 C4 H4A 108.7 . .
C3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C5 C4 C3 114.1(4) . .
C5 C4 H4A 108.7 . .
C5 C4 H4B 108.7 . .
O3 C5 C4 116.7(4) . .
O4 C5 C4 118.1(4) . .
O4 C5 O3 125.2(4) . .
O5 C6 C7 120.2(4) . .
O6 C6 C7 118.6(4) . .
O6 C6 O5 121.1(4) . .
C6 C7 H7A 108.9 . .
C6 C7 H7B 108.9 . .
C6 C7 C8 113.2(4) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 108.9 . .
C8 C7 H7B 108.9 . .
C7 C8 H8A 109.2 . .
C7 C8 H8B 109.2 . .
C7 C8 C9 112.0(4) . .
H8A C8 H8B 107.9 . .
C9 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
C8 C9 H9A 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C10 C9 C8 111.1(4) . .
C10 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C9 C10 Dy1 175.4(3) . 4_565
O7 C10 C9 118.5(4) . .
O7 C10 Dy1 56.9(2) . 4_565
O7 C10 O8 119.6(4) . .
O8 C10 C9 121.8(4) . .
O8 C10 Dy1 62.7(2) . 4_565
C12 C11 Dy2 171.1(4) . 3_656
O9 C11 C12 118.7(4) . .
O9 C11 Dy2 60.5(2) . 3_656
O10 C11 C12 121.2(4) . .
O10 C11 Dy2 60.6(2) . 3_656
O10 C11 O9 120.1(4) . .
C11 C12 H12A 108.3 . .
C11 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C13 C12 C11 115.9(4) . .
C13 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C12 C13 H13A 109.1 . .
C12 C13 H13B 109.1 . .
C12 C13 C14 112.4(4) . .
H13A C13 H13B 107.9 . .
C14 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
C13 C14 H14A 108.4 . .
C13 C14 H14B 108.4 . .
H14A C14 H14B 107.4 . .
C15 C14 C13 115.7(4) . .
C15 C14 H14A 108.4 . .
C15 C14 H14B 108.4 . .
C14 C15 Dy1 175.3(3) . 3_666
O11 C15 C14 121.7(4) . .
O11 C15 Dy1 57.95(19) . 3_666
O11 C15 O12 120.2(3) . .
O12 C15 C14 118.1(3) . .
O12 C15 Dy1 62.51(19) . 3_666
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16D C16A H16E 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
N1 C16A H16D 109.5 . .
N1 C16A H16E 109.5 . .
N1 C16A H16F 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17D C17A H17E 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
N1 C17A H17D 109.5 . .
N1 C17A H17E 109.5 . .
N1 C17A H17F 109.5 . .
N1 C18 H18 117.6 . .
O13 C18 H18 117.6 . .
O13 C18 N1 124.9(12) . .
N1 C18A H18A 118.2 . .
O13 C18A H18A 118.2 . .
O13 C18A N1 123.6(8) . .
C10 Dy1 C15 101.24(11) 4_566 3_666
C10 Dy1 Dy2 59.54(9) 4_566 4_566
C15 Dy1 Dy2 56.79(7) 3_666 4_566
O1 Dy1 C10 92.16(12) . 4_566
O1 Dy1 C15 67.48(10) . 3_666
O1 Dy1 Dy2 41.76(7) . 4_566
O1 Dy1 O8 67.45(10) . 4_566
O1 Dy1 O11 72.08(10) . 3_666
O1 Dy1 O12 64.67(9) . 3_666
O1W Dy1 C10 90.71(12) . 4_566
O1W Dy1 C15 146.12(13) . 3_666
O1W Dy1 Dy2 149.24(8) . 4_566
O1W Dy1 O1 144.33(14) . .
O1W Dy1 O6 83.02(15) . 3_566
O1W Dy1 O7 68.51(13) . 4_566
O1W Dy1 O8 112.93(11) . 4_566
O1W Dy1 O11 131.97(11) . 3_666
O1W Dy1 O12 149.75(13) . 3_666
O1W Dy1 O13 74.71(15) . .
O5 Dy1 C10 159.32(11) . 4_566
O5 Dy1 C15 98.19(11) . 3_666
O5 Dy1 Dy2 128.65(10) . 4_566
O5 Dy1 O1 88.76(12) . .
O5 Dy1 O1W 76.83(13) . .
O5 Dy1 O6 109.06(12) . 3_566
O5 Dy1 O7 144.82(13) . 4_566
O5 Dy1 O8 151.25(12) . 4_566
O5 Dy1 O11 74.32(11) . 3_666
O5 Dy1 O12 121.89(11) . 3_666
O5 Dy1 O13 84.95(13) . .
O6 Dy1 C10 85.27(11) 3_566 4_566
O6 Dy1 C15 66.76(12) 3_566 3_666
O6 Dy1 Dy2 100.64(8) 3_566 4_566
O6 Dy1 O1 132.66(11) 3_566 .
O6 Dy1 O7 73.12(14) 3_566 4_566
O6 Dy1 O8 99.15(11) 3_566 4_566
O6 Dy1 O11 71.45(12) 3_566 3_666
O6 Dy1 O12 68.79(10) 3_566 3_666
O7 Dy1 C10 24.49(12) 4_566 4_566
O7 Dy1 C15 113.78(13) 4_566 3_666
O7 Dy1 Dy2 83.22(9) 4_566 4_566
O7 Dy1 O1 116.15(11) 4_566 .
O7 Dy1 O8 49.52(11) 4_566 4_566
O7 Dy1 O11 134.91(13) 4_566 3_666
O7 Dy1 O12 92.18(12) 4_566 3_666
O8 Dy1 C10 25.04(11) 4_566 4_566
O8 Dy1 C15 87.68(10) 4_566 3_666
O8 Dy1 Dy2 36.34(7) 4_566 4_566
O8 Dy1 O12 63.34(9) 4_566 3_666
O11 Dy1 C10 125.49(10) 3_666 4_566
O11 Dy1 C15 24.32(9) 3_666 3_666
O11 Dy1 Dy2 76.91(7) 3_666 4_566
O11 Dy1 O8 110.86(9) 3_666 4_566
O11 Dy1 O12 49.15(9) 3_666 3_666
O12 Dy1 C10 76.68(10) 3_666 4_566
O12 Dy1 C15 24.90(9) 3_666 3_666
O12 Dy1 Dy2 37.30(5) 3_666 4_566
O13 Dy1 C10 75.78(13) . 4_566
O13 Dy1 C15 138.85(13) . 3_666
O13 Dy1 Dy2 89.32(10) . 4_566
O13 Dy1 O1 71.60(12) . .
O13 Dy1 O6 150.32(14) . 3_566
O13 Dy1 O7 80.51(15) . 4_566
O13 Dy1 O8 72.66(12) . 4_566
O13 Dy1 O11 138.23(13) . 3_666
O13 Dy1 O12 126.55(11) . 3_666
C1 Dy2 Dy2 132.21(8) 4_565 3_656
C11 Dy2 C1 166.94(11) 3_656 4_565
C11 Dy2 Dy2 59.20(8) 3_656 3_656
O1 Dy2 C1 25.24(11) 4_565 4_565
O1 Dy2 C11 150.20(11) 4_565 3_656
O1 Dy2 Dy2 144.02(7) 4_565 3_656
O2 Dy2 C1 24.27(12) 4_565 4_565
O2 Dy2 C11 153.67(12) 4_565 3_656
O2 Dy2 Dy2 115.49(8) 4_565 3_656
O2 Dy2 O1 49.49(10) 4_565 4_565
O2 Dy2 O9 151.73(11) 4_565 3_656
O2 Dy2 O10 141.05(12) 4_565 3_656
O3 Dy2 C1 94.37(11) . 4_565
O3 Dy2 C11 96.71(11) . 3_656
O3 Dy2 Dy2 67.79(8) . 3_656
O3 Dy2 O1 84.00(10) . 4_565
O3 Dy2 O2 104.80(13) . 4_565
O3 Dy2 O9 70.21(11) . .
O3 Dy2 O9 75.08(10) . 3_656
O3 Dy2 O10 114.02(12) . 3_656
O3 Dy2 O12 139.48(10) . 2_645
O4 Dy2 C1 105.97(12) 3_656 4_565
O4 Dy2 C11 70.36(12) 3_656 3_656
O4 Dy2 Dy2 69.53(7) 3_656 3_656
O4 Dy2 O1 128.06(10) 3_656 4_565
O4 Dy2 O2 83.57(12) 3_656 4_565
O4 Dy2 O3 135.82(11) 3_656 .
O4 Dy2 O9 78.18(10) 3_656 3_656
O4 Dy2 O9 69.66(10) 3_656 .
O4 Dy2 O10 71.08(12) 3_656 3_656
O4 Dy2 O12 84.69(10) 3_656 2_645
O8 Dy2 C1 93.54(12) . 4_565
O8 Dy2 C11 82.73(11) . 3_656
O8 Dy2 Dy2 120.98(8) . 3_656
O8 Dy2 O1 68.63(10) . 4_565
O8 Dy2 O2 117.22(11) . 4_565
O8 Dy2 O3 74.86(12) . .
O8 Dy2 O4 139.92(12) . 3_656
O8 Dy2 O9 90.36(10) . 3_656
O8 Dy2 O9 144.72(10) . .
O8 Dy2 O10 72.17(11) . 3_656
O8 Dy2 O12 69.57(10) . 2_645
O9 Dy2 C1 93.84(11) . 4_565
O9 Dy2 C1 167.39(10) 3_656 4_565
O9 Dy2 C11 25.67(10) 3_656 3_656
O9 Dy2 C11 96.41(10) . 3_656
O9 Dy2 Dy2 37.42(7) 3_656 3_656
O9 Dy2 Dy2 38.83(7) . 3_656
O9 Dy2 O1 153.73(9) 3_656 4_565
O9 Dy2 O1 111.61(10) . 4_565
O9 Dy2 O2 77.24(11) . 4_565
O9 Dy2 O9 76.25(11) . 3_656
O9 Dy2 O10 118.17(10) . 3_656
O9 Dy2 O10 50.19(9) 3_656 3_656
O10 Dy2 C1 142.34(10) 3_656 4_565
O10 Dy2 C11 24.78(10) 3_656 3_656
O10 Dy2 Dy2 83.23(7) 3_656 3_656
O10 Dy2 O1 130.17(10) 3_656 4_565
O12 Dy2 C1 69.59(10) 2_645 4_565
O12 Dy2 C11 97.42(10) 2_645 3_656
O12 Dy2 Dy2 149.43(6) 2_645 3_656
O12 Dy2 O1 65.58(9) 2_645 4_565
O12 Dy2 O2 75.96(11) 2_645 4_565
O12 Dy2 O9 144.60(9) 2_645 .
O12 Dy2 O9 122.95(9) 2_645 3_656
O12 Dy2 O10 72.76(9) 2_645 3_656
C16A N1 C17A 121.2(9) . .
C17 N1 C16 119.6(13) . .
C17 N1 C18 127.0(11) . .
C18 N1 C16 112.7(11) . .
C18A N1 C16A 123.1(8) . .
C18A N1 C17A 114.1(8) . .
C1 O1 Dy1 133.9(3) . .
C1 O1 Dy2 90.7(3) . 4_566
Dy1 O1 Dy2 98.92(11) . 4_566
C1 O2 Dy2 99.2(3) . 4_566
Dy1 O1W H1WA 109.3 . .
Dy1 O1W H1WB 109.5 . .
H1WA O1W H1WB 109.3 . .
C5 O3 Dy2 136.0(3) . .
H2WA O2W H2WB 109.5 . .
C5 O4 Dy2 135.8(3) . 3_656
C6 O5 Dy1 158.6(3) . .
C6 O6 Dy1 111.3(3) . 3_566
C10 O7 Dy1 98.6(3) . 4_565
C10 O8 Dy1 92.2(3) . 4_565
C10 O8 Dy2 148.8(3) . .
Dy2 O8 Dy1 103.38(11) . 4_565
C11 O9 Dy2 137.3(3) . .
C11 O9 Dy2 93.8(2) . 3_656
Dy2 O9 Dy2 103.75(11) . 3_656
C11 O10 Dy2 94.7(2) . 3_656
C15 O11 Dy1 97.7(2) . 3_666
C15 O12 Dy1 92.6(2) . 3_666
C15 O12 Dy2 131.1(3) . 2_655
Dy2 O12 Dy1 101.72(9) 2_655 3_666
C18 O13 Dy1 163.0(8) . .
C18A O13 Dy1 129.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.495(6) .
C1 Dy2 2.996(4) 4_566
C1 O1 1.278(5) .
C1 O2 1.247(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.521(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C4 1.518(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.508(5) .
C5 O3 1.266(5) .
C5 O4 1.253(5) .
C6 C7 1.484(6) .
C6 O5 1.255(5) .
C6 O6 1.254(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.519(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.525(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.498(6) .
C10 Dy1 2.986(4) 4_565
C10 O7 1.252(6) .
C10 O8 1.265(5) .
C11 C12 1.497(6) .
C11 Dy2 2.938(4) 3_656
C11 O9 1.276(5) .
C11 O10 1.235(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.490(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.505(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.491(5) .
C15 Dy1 3.015(4) 3_666
C15 O11 1.253(5) .
C15 O12 1.271(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C16 N1 1.564(18) .
C16A H16D 0.9600 .
C16A H16E 0.9600 .
C16A H16F 0.9600 .
C16A N1 1.405(14) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17 N1 1.32(2) .
C17A H17D 0.9600 .
C17A H17E 0.9600 .
C17A H17F 0.9600 .
C17A N1 1.528(16) .
C18 H18 0.9300 .
C18 N1 1.344(12) .
C18 O13 1.212(12) .
C18A H18A 0.9300 .
C18A N1 1.343(9) .
C18A O13 1.228(9) .
Dy1 Dy2 3.9970(4) 4_566
Dy1 O1 2.564(3) .
Dy1 O1W 2.468(3) .
Dy1 O5 2.413(3) .
Dy1 O6 2.506(4) 3_566
Dy1 O7 2.530(4) 4_566
Dy1 O8 2.657(3) 4_566
Dy1 O11 2.579(3) 3_666
Dy1 O12 2.677(3) 3_666
Dy1 O13 2.484(3) .
Dy2 Dy2 3.9693(5) 3_656
Dy2 O1 2.695(3) 4_565
Dy2 O2 2.531(4) 4_565
Dy2 O3 2.451(3) .
Dy2 O4 2.446(3) 3_656
Dy2 O8 2.434(3) .
Dy2 O9 2.562(3) 3_656
Dy2 O9 2.483(3) .
Dy2 O10 2.567(3) 3_656
Dy2 O12 2.473(3) 2_645
O1W H1WA 0.8539 .
O1W H1WB 0.8539 .
O2W H2WA 0.8503 .
O2W H2WB 0.8500 .
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
C1 C2 C3 C4 178.2(4) . .
C2 C1 O1 Dy1 -81.8(5) . .
C2 C1 O1 Dy2 175.1(3) . 4_566
C2 C1 O2 Dy2 -174.8(3) . 4_566
C2 C3 C4 C5 -172.6(4) . .
C3 C4 C5 O3 147.3(4) . .
C3 C4 C5 O4 -33.9(6) . .
C4 C5 O3 Dy2 -152.8(3) . .
C4 C5 O4 Dy2 -178.9(3) . 3_656
C6 C7 C8 C9 171.6(4) . .
C7 C6 O5 Dy1 -29.5(12) . .
C7 C6 O6 Dy1 176.0(3) . 3_566
C7 C8 C9 C10 -69.6(6) . .
C8 C9 C10 O7 -58.4(6) . .
C8 C9 C10 O8 119.9(5) . .
C9 C10 O7 Dy1 -179.4(3) . 4_565
C9 C10 O8 Dy1 179.6(4) . 4_565
C9 C10 O8 Dy2 58.9(7) . .
C11 C12 C13 C14 179.8(5) . .
C12 C11 O9 Dy2 -169.9(4) . 3_656
C12 C11 O9 Dy2 -54.8(6) . .
C12 C11 O10 Dy2 169.9(4) . 3_656
C12 C13 C14 C15 174.9(5) . .
C13 C14 C15 O11 4.4(7) . .
C13 C14 C15 O12 -175.2(4) . .
C14 C15 O11 Dy1 174.5(4) . 3_666
C14 C15 O12 Dy1 -174.8(4) . 3_666
C14 C15 O12 Dy2 77.2(5) . 2_655
Dy1 C10 O8 Dy2 -120.7(5) 4_565 .
Dy1 C15 O12 Dy2 -108.0(3) 3_666 2_655
Dy2 C1 O1 Dy1 103.1(3) 4_566 .
Dy2 C11 O9 Dy2 115.1(4) 3_656 .
N1 C18 O13 Dy1 -134.8(19) . .
N1 C18A O13 Dy1 176.5(6) . .
O1 C1 C2 C3 -72.5(5) . .
O1 C1 O2 Dy2 3.0(5) . 4_566
O2 C1 C2 C3 105.4(5) . .
O2 C1 O1 Dy1 100.3(5) . .
O2 C1 O1 Dy2 -2.8(4) . 4_566
O3 C5 O4 Dy2 -0.2(7) . 3_656
O4 C5 O3 Dy2 28.5(7) . .
O5 C6 C7 C8 93.2(5) . .
O5 C6 O6 Dy1 -2.5(5) . 3_566
O6 C6 C7 C8 -85.3(6) . .
O6 C6 O5 Dy1 149.0(7) . .
O7 C10 O8 Dy1 -2.1(5) . 4_565
O7 C10 O8 Dy2 -122.8(5) . .
O8 C10 O7 Dy1 2.3(5) . 4_565
O9 C11 C12 C13 166.0(5) . .
O9 C11 O10 Dy2 -11.2(4) . 3_656
O10 C11 C12 C13 -15.1(8) . .
O10 C11 O9 Dy2 126.3(4) . .
O10 C11 O9 Dy2 11.2(4) . 3_656
O11 C15 O12 Dy1 5.6(4) . 3_666
O11 C15 O12 Dy2 -102.4(4) . 2_655
O12 C15 O11 Dy1 -5.9(4) . 3_666
O13 C18 N1 C16 173.9(14) . .
O13 C18 N1 C17 3(2) . .
O13 C18A N1 C16A 5.4(15) . .
O13 C18A N1 C17A 170.8(10) . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.310 0.644 0.414 26.6 4.4 '1 water'
2 0.310 0.856 0.914 26.6 3.4 '1 water'
3 0.690 0.144 0.086 26.6 5.0 '1 water'
4 0.690 0.356 0.586 26.6 4.0 '1 water'
