#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:33:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059630.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_7059630
loop_
_publ_author_name
'Yin, Jia-Jia'
'Chen, Cheng'
'Zhuang, Gui-Lin'
'Zheng, Jun'
'Zheng, Xiu-Ying'
'Shao, Feng'
_publ_section_title
;
 Syntheses, structures and magnetic properties of novel tetrameric Ln2Mn2
 and ring-like Ln4Mn4 clusters
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9837
_journal_page_last               9843
_journal_paper_doi               10.1039/D0NJ01517B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C18 H18 Dy Mn N5 O11), 2(Cl O4), 2(O)'
_chemical_formula_sum            'C36 H52 Cl2 Dy2 Mn2 N10 O34'
_chemical_formula_weight         1674.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                98.08
_cell_angle_beta                 99.39
_cell_angle_gamma                98.21
_cell_formula_units_Z            2
_cell_length_a                   14.440
_cell_length_b                   14.334
_cell_length_c                   14.527
_cell_measurement_reflns_used    8503
_cell_measurement_temperature    120
_cell_measurement_theta_max      60.00
_cell_measurement_theta_min      3.77
_cell_volume                     2894.517
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24894
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.128
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    18.823
_exptl_absorpt_correction_T_max  0.2996
_exptl_absorpt_correction_T_min  0.0496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.469
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.270
_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     757
_refine_ls_number_reflns         9713
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0977
_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)+(0.1594P)²+42.0355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.2860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6794
_reflns_number_total             9713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01517b2.cif
_cod_data_source_block           Dy2Mn2
_cod_depositor_comments
;Adding full bibliography for 7059628--7059633.cif.

 Adding full bibliography for 7059628--7059633.cif.
;
_cod_original_cell_volume        2894.5
_cod_database_code               7059630
_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 C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim O19 \\sim O20 \\sim O21 \\sim O22: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Cl2 \\sim O23 \\sim O24 \\sim O25 \\sim O26: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
O13 \\sim O14 \\sim O15 \\sim N9: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C27 \\sim C26 \\sim C25 \\sim N7 \\sim C29 \\sim C28 \\sim C30 \\sim O11:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O2 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim N2: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C18 \\sim N3 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim C13: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C3 \\sim C4 \\sim C5 \\sim C6 \\sim O1 \\sim N1 \\sim C1 \\sim C2: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim N6 \\sim C24 \\sim O10:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O5 \\sim N4 \\sim O4 \\sim O6: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C30(H30A,H30B), C36(H36A,H36B), C6(H6A,H6B), C12(H12A,H12B),
 C18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
 C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C1(H1), C2(H2), C3(H3),
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.38745(6) 0.27035(6) 0.95985(5) 0.0347(3) Uani 1 1 d . . . . .
Mn2 Mn 0.40866(13) 0.03708(15) 0.95058(13) 0.0292(5) Uani 1 1 d . . . . .
O3W O 0.4307(7) 0.3218(8) 0.8236(7) 0.047(3) Uani 1 1 d . . . . .
O4W O 0.3111(10) 0.4051(8) 0.9614(9) 0.064(3) Uani 1 1 d . . . . .
O10 O 0.4041(6) 0.1459(6) 1.0424(6) 0.0325(17) Uani 1 1 d . U . . .
O11 O 0.4374(6) -0.0494(7) 1.0329(6) 0.0340(17) Uani 1 1 d . U . . .
O12 O 0.3921(6) 0.1244(7) 0.8676(6) 0.034(2) Uani 1 1 d . . . . .
O13 O 0.5586(8) 0.2739(8) 1.0051(9) 0.058(2) Uani 1 1 d . U . . .
O14 O 0.6637(10) 0.3978(10) 1.0605(11) 0.085(3) Uani 1 1 d . U . . .
O15 O 0.5192(9) 0.4107(9) 1.0177(9) 0.065(3) Uani 1 1 d . U . . .
O16 O 0.2302(7) 0.2256(7) 0.8383(6) 0.039(2) Uani 1 1 d . . . . .
O17 O 0.0940(7) 0.1799(10) 0.8795(8) 0.057(3) Uani 1 1 d . . . . .
O18 O 0.2278(7) 0.2130(9) 0.9834(7) 0.050(3) Uani 1 1 d . . . . .
N6 N 0.3942(10) 0.3150(10) 1.1346(8) 0.048(2) Uani 1 1 d . U . . .
N7 N 0.2616(8) -0.0325(9) 0.9635(9) 0.0409(19) Uani 1 1 d . U . . .
N8 N 0.3893(7) -0.0555(8) 0.8239(8) 0.033(3) Uani 1 1 d . . . . .
N9 N 0.5825(11) 0.3607(11) 1.0281(12) 0.063(2) Uani 1 1 d . U . . .
N10 N 0.1808(9) 0.2040(10) 0.9001(9) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.3964(12) 0.4032(13) 1.1778(11) 0.053(2) Uani 1 1 d . U . . .
H19 H 0.4038 0.4542 1.1429 0.064 Uiso 1 1 calc R . . . .
C20 C 0.3885(12) 0.4238(13) 1.2703(11) 0.053(2) Uani 1 1 d . U . . .
H20 H 0.3908 0.4878 1.2997 0.064 Uiso 1 1 calc R . . . .
C21 C 0.3773(11) 0.3504(12) 1.3194(11) 0.049(2) Uani 1 1 d . U . . .
H21 H 0.3700 0.3635 1.3835 0.059 Uiso 1 1 calc R . . . .
C22 C 0.3763(11) 0.2611(12) 1.2802(10) 0.045(2) Uani 1 1 d . U . . .
H22 H 0.3710 0.2110 1.3165 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3835(11) 0.2407(11) 1.1828(10) 0.0422(18) Uani 1 1 d . U . . .
C24 C 0.3813(10) 0.1434(10) 1.1315(9) 0.0365(19) Uani 1 1 d . U . . .
H24A H 0.4272 0.1115 1.1687 0.044 Uiso 1 1 calc R . . . .
H24B H 0.3170 0.1054 1.1246 0.044 Uiso 1 1 calc R . . . .
C25 C 0.1754(10) -0.0225(11) 0.9186(12) 0.046(2) Uani 1 1 d . U . . .
H25 H 0.1713 0.0126 0.8677 0.055 Uiso 1 1 calc R . . . .
C26 C 0.0944(11) -0.0610(12) 0.9440(12) 0.049(2) Uani 1 1 d . U . . .
H26 H 0.0344 -0.0505 0.9133 0.059 Uiso 1 1 calc R . . . .
C27 C 0.0996(10) -0.1150(11) 1.0139(12) 0.047(2) Uani 1 1 d . U . . .
H27 H 0.0425 -0.1434 1.0308 0.057 Uiso 1 1 calc R . . . .
C28 C 0.1889(10) -0.1298(11) 1.0624(11) 0.044(2) Uani 1 1 d . U . . .
H28 H 0.1931 -0.1683 1.1107 0.053 Uiso 1 1 calc R . . . .
C29 C 0.2702(9) -0.0845(11) 1.0350(11) 0.0397(17) Uani 1 1 d . U . . .
C30 C 0.3694(9) -0.0930(11) 1.0802(10) 0.0371(19) Uani 1 1 d . U . . .
H30A H 0.3824 -0.0620 1.1474 0.044 Uiso 1 1 calc R . . . .
H30B H 0.3745 -0.1613 1.0781 0.044 Uiso 1 1 calc R . . . .
C31 C 0.3834(9) -0.1514(11) 0.8133(12) 0.044(4) Uani 1 1 d . . . . .
H31 H 0.3887 -0.1816 0.8676 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3700(11) -0.2057(12) 0.7251(14) 0.053(4) Uani 1 1 d . . . . .
H32 H 0.3675 -0.2729 0.7183 0.064 Uiso 1 1 calc R . . . .
C33 C 0.3604(13) -0.1630(13) 0.6491(12) 0.059(5) Uani 1 1 d . . . . .
H33 H 0.3487 -0.2005 0.5877 0.071 Uiso 1 1 calc R . . . .
C34 C 0.3674(11) -0.0649(13) 0.6586(11) 0.048(4) Uani 1 1 d . . . . .
H34 H 0.3618 -0.0345 0.6044 0.058 Uiso 1 1 calc R . . . .
C35 C 0.3825(9) -0.0125(10) 0.7469(10) 0.035(3) Uani 1 1 d . . . . .
C36 C 0.3894(11) 0.0961(10) 0.7699(10) 0.038(3) Uani 1 1 d . . . . .
H36A H 0.4477 0.1281 0.7521 0.045 Uiso 1 1 calc R . . . .
H36B H 0.3337 0.1157 0.7329 0.045 Uiso 1 1 calc R . . . .
Dy1 Dy 0.13236(6) 0.23876(6) 0.53077(5) 0.0346(3) Uani 1 1 d . . . . .
Mn1 Mn 0.09830(14) 0.46924(16) 0.54227(14) 0.0330(5) Uani 1 1 d . . . . .
O1 O 0.1036(6) 0.3626(7) 0.4487(6) 0.0348(18) Uani 1 1 d . U . . .
O1W O 0.0929(8) 0.1848(8) 0.6656(7) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.0548(6) 0.5526(7) 0.4625(7) 0.0393(19) Uani 1 1 d . U . . .
O2W O 0.2119(8) 0.1063(8) 0.5279(7) 0.050(3) Uani 1 1 d . . . . .
O3 O 0.1251(7) 0.3841(7) 0.6250(6) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.2904(7) 0.3100(8) 0.5114(7) 0.046(2) Uani 1 1 d . U . . .
O5 O 0.4178(7) 0.3555(9) 0.6182(8) 0.055(2) Uani 1 1 d . U . . .
O6 O 0.2891(6) 0.2860(8) 0.6546(7) 0.0410(19) Uani 1 1 d . U . . .
O7 O 0.0148(9) 0.0918(9) 0.4668(9) 0.059(3) Uani 1 1 d . . . . .
O8 O -0.1395(9) 0.0840(11) 0.4421(11) 0.083(5) Uani 1 1 d . . . . .
O9 O -0.0418(7) 0.2180(9) 0.4933(9) 0.057(3) Uani 1 1 d . . . . .
N1 N 0.1311(8) 0.2006(10) 0.3560(8) 0.0433(19) Uani 1 1 d . U . . .
N2 N 0.2348(8) 0.5514(10) 0.5142(10) 0.050(2) Uani 1 1 d . U . . .
N3 N 0.1159(8) 0.5621(9) 0.6696(9) 0.0394(18) Uani 1 1 d . U . . .
N4 N 0.3358(8) 0.3180(10) 0.5949(9) 0.0437(18) Uani 1 1 d . U . . .
N5 N -0.0591(10) 0.1288(11) 0.4650(10) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.1342(10) 0.1103(13) 0.3088(11) 0.047(2) Uani 1 1 d . U . . .
H1 H 0.1322 0.0580 0.3423 0.057 Uiso 1 1 calc R . . . .
C2 C 0.1399(10) 0.0952(13) 0.2164(11) 0.048(2) Uani 1 1 d . U . . .
H2 H 0.1456 0.0337 0.1861 0.057 Uiso 1 1 calc R . . . .
C3 C 0.1375(10) 0.1688(12) 0.1669(11) 0.046(2) Uani 1 1 d . U . . .
H3 H 0.1408 0.1585 0.1015 0.055 Uiso 1 1 calc R . . . .
C4 C 0.1306(10) 0.2547(12) 0.2094(10) 0.043(2) Uani 1 1 d . U . . .
H4 H 0.1273 0.3053 0.1738 0.052 Uiso 1 1 calc R . . . .
C5 C 0.1280(10) 0.2720(12) 0.3060(10) 0.0406(18) Uani 1 1 d . U . . .
C6 C 0.1254(10) 0.3664(11) 0.3578(9) 0.0374(19) Uani 1 1 d . U . . .
H6A H 0.1881 0.4075 0.3643 0.045 Uiso 1 1 calc R . . . .
H6B H 0.0771 0.3960 0.3210 0.045 Uiso 1 1 calc R . . . .
C7 C 0.3275(10) 0.5487(13) 0.5488(13) 0.054(2) Uani 1 1 d . U . . .
H7 H 0.3435 0.5152 0.5994 0.065 Uiso 1 1 calc R . . . .
C8 C 0.4003(11) 0.5966(13) 0.5086(13) 0.055(2) Uani 1 1 d . U . . .
H8 H 0.4649 0.5920 0.5301 0.066 Uiso 1 1 calc R . . . .
C9 C 0.3781(11) 0.6477(13) 0.4410(13) 0.056(2) Uani 1 1 d . U . . .
H9 H 0.4275 0.6805 0.4157 0.068 Uiso 1 1 calc R . . . .
C10 C 0.2877(10) 0.6536(12) 0.4082(13) 0.052(2) Uani 1 1 d . U . . .
H10 H 0.2718 0.6903 0.3602 0.063 Uiso 1 1 calc R . . . .
C11 C 0.2172(10) 0.6043(12) 0.4467(12) 0.0479(19) Uani 1 1 d . U . . .
C12 C 0.1137(9) 0.6036(12) 0.4093(11) 0.044(2) Uani 1 1 d . U . . .
H12A H 0.1015 0.6701 0.4132 0.053 Uiso 1 1 calc R . . . .
H12B H 0.0975 0.5729 0.3420 0.053 Uiso 1 1 calc R . . . .
C13 C 0.1155(9) 0.6577(12) 0.6795(11) 0.044(2) Uani 1 1 d . U . . .
H13 H 0.1107 0.6881 0.6253 0.053 Uiso 1 1 calc R . . . .
C14 C 0.1220(10) 0.7103(13) 0.7672(12) 0.049(2) Uani 1 1 d . U . . .
H14 H 0.1199 0.7769 0.7746 0.059 Uiso 1 1 calc R . . . .
C15 C 0.1314(10) 0.6650(12) 0.8428(12) 0.049(2) Uani 1 1 d . U . . .
H15 H 0.1385 0.7008 0.9045 0.059 Uiso 1 1 calc R . . . .
C16 C 0.1309(10) 0.5680(12) 0.8323(11) 0.047(2) Uani 1 1 d . U . . .
H16 H 0.1353 0.5370 0.8861 0.056 Uiso 1 1 calc R . . . .
C17 C 0.1241(10) 0.5172(11) 0.7456(11) 0.0410(18) Uani 1 1 d . U . . .
C18 C 0.1263(10) 0.4104(11) 0.7237(10) 0.042(2) Uani 1 1 d . U . . .
H18A H 0.1845 0.3955 0.7609 0.050 Uiso 1 1 calc R . . . .
H18B H 0.0703 0.3737 0.7413 0.050 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3561(4) -0.0889(6) 0.3534(4) 0.0952(18) Uani 1 1 d . U . . .
O23 O 0.2916(12) -0.0954(14) 0.4136(11) 0.105(4) Uani 1 1 d . U . . .
O24 O 0.3946(13) -0.0056(15) 0.3381(12) 0.113(4) Uani 1 1 d . U . . .
O25 O 0.3158(14) -0.1625(17) 0.2746(13) 0.125(4) Uani 1 1 d . U . . .
O26 O 0.4283(15) -0.1360(18) 0.3804(15) 0.134(4) Uani 1 1 d . U . . .
Cl1 Cl 0.1177(5) 0.6236(5) 1.1332(5) 0.1051(19) Uani 1 1 d . U . . .
O19 O 0.1925(13) 0.6141(14) 1.0843(13) 0.111(4) Uani 1 1 d . U . . .
O20 O 0.0862(15) 0.5340(16) 1.1563(15) 0.130(4) Uani 1 1 d . U . . .
O21 O 0.1580(15) 0.6935(16) 1.2153(14) 0.129(4) Uani 1 1 d . U . . .
O22 O 0.0364(15) 0.6707(16) 1.0798(16) 0.134(4) Uani 1 1 d . U . . .
O6W O -0.0864(11) 0.1492(13) 0.6977(13) 0.099(5) Uani 1 1 d . . . . .
O5W O 0.6146(9) 0.3354(11) 0.8035(9) 0.076(4) 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3W Dy2 Mn2 108.7(3) . . ?
O3W Dy2 O4W 81.6(4) . . ?
O3W Dy2 O13 83.1(4) . . ?
O3W Dy2 O15 73.9(4) . . ?
O3W Dy2 O16 77.1(3) . . ?
O3W Dy2 O18 127.1(3) . . ?
O3W Dy2 N6 145.5(4) . . ?
O3W Dy2 N9 78.0(4) . . ?
O3W Dy2 N10 102.5(3) . . ?
O4W Dy2 Mn2 157.8(3) . . ?
O4W Dy2 O13 125.6(4) . . ?
O4W Dy2 O15 75.2(4) . . ?
O4W Dy2 O16 71.6(4) . . ?
O4W Dy2 O18 75.3(4) . . ?
O4W Dy2 N6 80.0(4) . . ?
O4W Dy2 N9 100.7(5) . . ?
O4W Dy2 N10 71.5(4) . . ?
O10 Dy2 Mn2 33.0(2) . . ?
O10 Dy2 O3W 138.7(3) . . ?
O10 Dy2 O4W 139.6(4) . . ?
O10 Dy2 O12 64.9(3) . . ?
O10 Dy2 O13 73.8(3) . . ?
O10 Dy2 O15 112.8(4) . . ?
O10 Dy2 O16 108.6(3) . . ?
O10 Dy2 O18 75.3(3) . . ?
O10 Dy2 N6 66.2(4) . . ?
O10 Dy2 N9 92.9(4) . . ?
O10 Dy2 N10 91.9(3) . . ?
O12 Dy2 Mn2 31.9(2) . . ?
O12 Dy2 O3W 79.0(3) . . ?
O12 Dy2 O4W 142.4(4) . . ?
O12 Dy2 O13 83.5(4) . . ?
O12 Dy2 O15 128.3(4) . . ?
O12 Dy2 O16 72.9(3) . . ?
O12 Dy2 O18 91.4(4) . . ?
O12 Dy2 N6 131.0(4) . . ?
O12 Dy2 N9 106.3(4) . . ?
O12 Dy2 N10 81.7(3) . . ?
O13 Dy2 Mn2 76.0(3) . . ?
O13 Dy2 O15 50.5(4) . . ?
O13 Dy2 O16 151.5(4) . . ?
O13 Dy2 N6 84.3(4) . . ?
O13 Dy2 N9 25.0(4) . . ?
O13 Dy2 N10 162.8(4) . . ?
O15 Dy2 Mn2 126.1(3) . . ?
O15 Dy2 O16 138.4(3) . . ?
O15 Dy2 N6 73.3(4) . . ?
O15 Dy2 N9 25.5(4) . . ?
O15 Dy2 N10 146.7(4) . . ?
O16 Dy2 Mn2 91.1(2) . . ?
O16 Dy2 N9 154.8(4) . . ?
O16 Dy2 N10 25.7(3) . . ?
O18 Dy2 Mn2 83.0(3) . . ?
O18 Dy2 O13 147.9(4) . . ?
O18 Dy2 O15 139.9(4) . . ?
O18 Dy2 O16 50.6(3) . . ?
O18 Dy2 N6 75.3(4) . . ?
O18 Dy2 N9 152.4(4) . . ?
O18 Dy2 N10 25.0(3) . . ?
N6 Dy2 Mn2 99.2(3) . . ?
N6 Dy2 O16 123.2(4) . . ?
N6 Dy2 N9 77.1(5) . . ?
N6 Dy2 N10 98.9(4) . . ?
N9 Dy2 Mn2 100.7(3) . . ?
N9 Dy2 N10 171.9(4) . . ?
N10 Dy2 Mn2 86.8(3) . . ?
Mn2 Mn2 Dy2 124.53(10) 2_657 . ?
O10 Mn2 Dy2 40.8(3) . . ?
O10 Mn2 Mn2 101.2(3) . 2_657 ?
O10 Mn2 O11 98.4(4) . 2_657 ?
O10 Mn2 N7 91.2(4) . . ?
O10 Mn2 N8 161.6(4) . . ?
O11 Mn2 Dy2 99.9(3) 2_657 . ?
O11 Mn2 Dy2 139.6(3) . . ?
O11 Mn2 Mn2 41.7(2) . 2_657 ?
O11 Mn2 Mn2 35.1(2) 2_657 2_657 ?
O11 Mn2 O10 99.2(4) . . ?
O11 Mn2 O11 76.8(4) . 2_657 ?
O11 Mn2 N7 78.3(4) . . ?
O11 Mn2 N7 154.4(4) 2_657 . ?
O11 Mn2 N8 98.3(4) . . ?
O12 Mn2 Dy2 41.3(3) . . ?
O12 Mn2 Mn2 133.0(3) . 2_657 ?
O12 Mn2 O10 82.1(4) . . ?
O12 Mn2 O11 97.9(4) . 2_657 ?
O12 Mn2 O11 174.6(4) . . ?
O12 Mn2 N7 107.0(4) . . ?
O12 Mn2 N8 81.1(4) . . ?
N7 Mn2 Dy2 102.8(3) . . ?
N7 Mn2 Mn2 119.7(3) . 2_657 ?
N8 Mn2 Dy2 122.1(3) . . ?
N8 Mn2 Mn2 95.8(3) . 2_657 ?
N8 Mn2 O11 91.3(4) . 2_657 ?
N8 Mn2 N7 86.6(4) . . ?
Mn2 O10 Dy2 106.2(4) . . ?
C24 O10 Dy2 124.2(8) . . ?
C24 O10 Mn2 126.1(8) . . ?
Mn2 O11 Mn2 103.2(4) . 2_657 ?
C30 O11 Mn2 122.3(8) . . ?
C30 O11 Mn2 133.5(8) . 2_657 ?
Mn2 O12 Dy2 106.8(4) . . ?
C36 O12 Dy2 133.1(8) . . ?
C36 O12 Mn2 120.1(8) . . ?
N9 O13 Dy2 97.7(10) . . ?
N9 O15 Dy2 94.2(9) . . ?
N10 O16 Dy2 93.5(8) . . ?
N10 O18 Dy2 100.9(8) . . ?
C19 N6 Dy2 123.9(11) . . ?
C19 N6 C23 119.9(13) . . ?
C23 N6 Dy2 115.7(10) . . ?
C25 N7 Mn2 130.1(11) . . ?
C25 N7 C29 120.9(12) . . ?
C29 N7 Mn2 108.7(9) . . ?
C31 N8 Mn2 126.2(10) . . ?
C35 N8 Mn2 114.3(9) . . ?
C35 N8 C31 119.5(13) . . ?
O13 N9 Dy2 57.3(8) . . ?
O13 N9 O15 117.5(14) . . ?
O14 N9 Dy2 177.2(13) . . ?
O14 N9 O13 122.4(17) . . ?
O14 N9 O15 120.1(16) . . ?
O15 N9 Dy2 60.3(8) . . ?
O16 N10 Dy2 60.8(7) . . ?
O17 N10 Dy2 176.4(11) . . ?
O17 N10 O16 121.7(12) . . ?
O17 N10 O18 123.4(12) . . ?
O18 N10 Dy2 54.1(7) . . ?
O18 N10 O16 114.9(12) . . ?
N6 C19 H19 118.7 . . ?
N6 C19 C20 122.6(17) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(16) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.7(15) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(15) . . ?
C23 C22 H22 120.3 . . ?
N6 C23 C22 118.2(14) . . ?
N6 C23 C24 118.0(12) . . ?
C22 C23 C24 123.8(14) . . ?
O10 C24 C23 111.5(12) . . ?
O10 C24 H24A 109.3 . . ?
O10 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N7 C25 H25 119.1 . . ?
N7 C25 C26 121.7(16) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.4(15) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(14) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 121.9 . . ?
C29 C28 C27 116.3(15) . . ?
C29 C28 H28 121.9 . . ?
N7 C29 C28 120.4(13) . . ?
N7 C29 C30 117.2(11) . . ?
C28 C29 C30 122.4(14) . . ?
O11 C30 C29 110.9(11) . . ?
O11 C30 H30A 109.5 . . ?
O11 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 H31 119.6 . . ?
N8 C31 C32 120.9(15) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.3(16) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(16) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(16) . . ?
C35 C34 H34 120.6 . . ?
N8 C35 C34 120.7(15) . . ?
N8 C35 C36 113.6(12) . . ?
C34 C35 C36 125.6(14) . . ?
O12 C36 C35 110.0(11) . . ?
O12 C36 H36A 109.7 . . ?
O12 C36 H36B 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
O1 Dy1 Mn1 32.9(2) . . ?
O1 Dy1 O1W 137.3(4) . . ?
O1 Dy1 O2W 141.7(3) . . ?
O1 Dy1 O3 64.6(3) . . ?
O1 Dy1 O4 76.2(3) . . ?
O1 Dy1 O6 111.3(3) . . ?
O1 Dy1 O7 111.9(4) . . ?
O1 Dy1 O9 76.3(3) . . ?
O1 Dy1 N1 65.7(4) . . ?
O1 Dy1 N4 93.3(3) . . ?
O1 Dy1 N5 94.5(4) . . ?
O1W Dy1 Mn1 108.1(3) . . ?
O1W Dy1 O2W 81.1(4) . . ?
O1W Dy1 O3 79.2(4) . . ?
O1W Dy1 O4 126.4(4) . . ?
O1W Dy1 O6 75.9(3) . . ?
O1W Dy1 O7 76.4(4) . . ?
O1W Dy1 O9 79.2(4) . . ?
O1W Dy1 N1 147.4(4) . . ?
O1W Dy1 N4 101.6(4) . . ?
O1W Dy1 N5 76.3(4) . . ?
O2W Dy1 Mn1 159.6(3) . . ?
O2W Dy1 O4 78.5(4) . . ?
O2W Dy1 O6 71.8(4) . . ?
O2W Dy1 O7 71.2(4) . . ?
O2W Dy1 O9 121.3(4) . . ?
O2W Dy1 N1 80.3(4) . . ?
O2W Dy1 N4 74.2(4) . . ?
O2W Dy1 N5 96.2(4) . . ?
O3 Dy1 Mn1 31.8(2) . . ?
O3 Dy1 O2W 142.3(4) . . ?
O3 Dy1 O4 87.9(4) . . ?
O3 Dy1 O6 72.4(3) . . ?
O3 Dy1 O7 133.1(4) . . ?
O3 Dy1 O9 85.9(4) . . ?
O3 Dy1 N1 130.0(4) . . ?
O3 Dy1 N4 78.8(4) . . ?
O3 Dy1 N5 109.8(4) . . ?
O4 Dy1 Mn1 81.5(3) . . ?
O4 Dy1 O6 50.7(3) . . ?
O4 Dy1 O7 138.5(4) . . ?
O4 Dy1 O9 151.8(3) . . ?
O4 Dy1 N1 75.1(4) . . ?
O4 Dy1 N4 25.0(3) . . ?
O4 Dy1 N5 154.6(4) . . ?
O6 Dy1 Mn1 92.4(2) . . ?
O6 Dy1 N4 25.7(3) . . ?
O6 Dy1 N5 151.1(3) . . ?
O7 Dy1 Mn1 128.1(3) . . ?
O7 Dy1 O6 136.4(4) . . ?
O7 Dy1 N1 72.4(4) . . ?
O7 Dy1 N4 145.2(4) . . ?
O7 Dy1 N5 25.2(4) . . ?
O9 Dy1 Mn1 78.8(3) . . ?
O9 Dy1 O6 149.5(4) . . ?
O9 Dy1 O7 50.6(4) . . ?
O9 Dy1 N1 88.1(4) . . ?
O9 Dy1 N4 164.2(4) . . ?
O9 Dy1 N5 25.4(4) . . ?
N1 Dy1 Mn1 98.5(3) . . ?
N1 Dy1 O6 122.2(3) . . ?
N1 Dy1 N4 98.7(4) . . ?
N1 Dy1 N5 79.5(4) . . ?
N4 Dy1 Mn1 86.0(3) . . ?
N5 Dy1 Mn1 103.6(3) . . ?
N5 Dy1 N4 170.3(4) . . ?
Mn1 Mn1 Dy1 123.77(10) 2_566 . ?
O1 Mn1 Dy1 41.1(3) . . ?
O1 Mn1 Mn1 101.6(3) . 2_566 ?
O1 Mn1 O2 98.8(4) . 2_566 ?
O1 Mn1 N2 91.3(4) . . ?
O1 Mn1 N3 162.8(4) . . ?
O2 Mn1 Dy1 99.0(3) 2_566 . ?
O2 Mn1 Dy1 139.9(3) . . ?
O2 Mn1 Mn1 41.3(3) . 2_566 ?
O2 Mn1 Mn1 34.8(2) 2_566 2_566 ?
O2 Mn1 O1 99.5(4) . . ?
O2 Mn1 O2 76.1(4) . 2_566 ?
O2 Mn1 N2 151.9(4) 2_566 . ?
O2 Mn1 N2 76.4(4) . . ?
O2 Mn1 N3 97.2(5) . . ?
O3 Mn1 Dy1 41.6(3) . . ?
O3 Mn1 Mn1 131.1(3) . 2_566 ?
O3 Mn1 O1 82.7(4) . . ?
O3 Mn1 O2 172.3(4) . . ?
O3 Mn1 O2 96.3(4) . 2_566 ?
O3 Mn1 N2 110.9(5) . . ?
O3 Mn1 N3 81.2(4) . . ?
N2 Mn1 Dy1 105.7(4) . . ?
N2 Mn1 Mn1 117.6(4) . 2_566 ?
N3 Mn1 Dy1 122.7(3) . . ?
N3 Mn1 Mn1 93.5(3) . 2_566 ?
N3 Mn1 O2 88.9(4) . 2_566 ?
N3 Mn1 N2 88.9(5) . . ?
Mn1 O1 Dy1 106.0(4) . . ?
C6 O1 Dy1 122.8(8) . . ?
C6 O1 Mn1 126.7(9) . . ?
Mn1 O2 Mn1 103.9(4) . 2_566 ?
C12 O2 Mn1 123.5(8) . . ?
C12 O2 Mn1 131.9(8) . 2_566 ?
Mn1 O3 Dy1 106.6(4) . . ?
C18 O3 Dy1 132.6(9) . . ?
C18 O3 Mn1 120.3(9) . . ?
N4 O4 Dy1 100.3(7) . . ?
N4 O6 Dy1 92.7(7) . . ?
N5 O7 Dy1 97.8(9) . . ?
N5 O9 Dy1 98.5(9) . . ?
C1 N1 Dy1 124.0(10) . . ?
C5 N1 Dy1 117.9(10) . . ?
C5 N1 C1 118.1(13) . . ?
C7 N2 Mn1 130.7(13) . . ?
C11 N2 Mn1 111.8(9) . . ?
C11 N2 C7 117.3(14) . . ?
C13 N3 Mn1 125.9(10) . . ?
C17 N3 Mn1 113.0(10) . . ?
C17 N3 C13 121.1(13) . . ?
O4 N4 Dy1 54.7(6) . . ?
O4 N4 O6 116.3(11) . . ?
O5 N4 Dy1 175.6(10) . . ?
O5 N4 O4 122.3(12) . . ?
O5 N4 O6 121.3(12) . . ?
O6 N4 Dy1 61.6(6) . . ?
O7 N5 Dy1 57.0(8) . . ?
O7 N5 O9 113.2(13) . . ?
O8 N5 Dy1 176.8(13) . . ?
O8 N5 O7 124.2(16) . . ?
O8 N5 O9 122.5(16) . . ?
O9 N5 Dy1 56.2(7) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 N1 121.5(16) . . ?
C2 C1 H1 119.2 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(16) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(15) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(16) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.8(15) . . ?
N1 C5 C6 116.9(12) . . ?
C4 C5 C6 123.3(14) . . ?
O1 C6 C5 112.6(12) . . ?
O1 C6 H6A 109.1 . . ?
O1 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7 120.3 . . ?
N2 C7 C8 119.5(17) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(15) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(17) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C11 117.9(18) . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 123.9(14) . . ?
N2 C11 C12 115.4(13) . . ?
C10 C11 C12 120.6(15) . . ?
O2 C12 C11 110.7(13) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 H13 119.8 . . ?
N3 C13 C14 120.3(16) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.1(17) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(16) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(16) . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C18 115.1(13) . . ?
C16 C17 N3 119.4(15) . . ?
C16 C17 C18 125.5(15) . . ?
O3 C18 C17 109.0(12) . . ?
O3 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O23 Cl2 O25 104.3(11) . . ?
O24 Cl2 O23 120.7(13) . . ?
O24 Cl2 O25 119.0(12) . . ?
O24 Cl2 O26 107.1(13) . . ?
O26 Cl2 O23 110.0(13) . . ?
O26 Cl2 O25 91.8(14) . . ?
O19 Cl1 O20 107.7(14) . . ?
O19 Cl1 O21 105.0(12) . . ?
O19 Cl1 O22 113.4(13) . . ?
O20 Cl1 O21 112.2(13) . . ?
O20 Cl1 O22 114.7(13) . . ?
O21 Cl1 O22 103.4(14) . . ?
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
Dy2 Mn2 3.387(2) . ?
Dy2 O3W 2.353(10) . ?
Dy2 O4W 2.356(12) . ?
Dy2 O10 2.304(9) . ?
Dy2 O12 2.336(9) . ?
Dy2 O13 2.443(11) . ?
Dy2 O15 2.507(11) . ?
Dy2 O16 2.577(10) . ?
Dy2 O18 2.430(10) . ?
Dy2 N6 2.511(12) . ?
Dy2 N9 2.877(15) . ?
Dy2 N10 2.945(14) . ?
Mn2 Mn2 3.185(4) 2_657 ?
Mn2 O10 1.921(9) . ?
Mn2 O11 2.175(8) 2_657 ?
Mn2 O11 1.882(9) . ?
Mn2 O12 1.869(9) . ?
Mn2 N7 2.262(11) . ?
Mn2 N8 2.065(12) . ?
O10 C24 1.390(15) . ?
O11 Mn2 2.175(8) 2_657 ?
O11 C30 1.411(15) . ?
O12 C36 1.412(16) . ?
O13 N9 1.226(18) . ?
O14 N9 1.204(19) . ?
O15 N9 1.242(19) . ?
O16 N10 1.278(15) . ?
O17 N10 1.227(17) . ?
O18 N10 1.267(16) . ?
N6 C19 1.32(2) . ?
N6 C23 1.36(2) . ?
N7 C25 1.345(19) . ?
N7 C29 1.36(2) . ?
N8 C31 1.350(19) . ?
N8 C35 1.348(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.36(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.32(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.43(2) . ?
C23 C24 1.48(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.35(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.36(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.42(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(19) . ?
C29 C30 1.504(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.37(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.33(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(2) . ?
C35 C36 1.53(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Dy1 Mn1 3.394(2) . ?
Dy1 O1 2.321(9) . ?
Dy1 O1W 2.329(9) . ?
Dy1 O2W 2.354(11) . ?
Dy1 O3 2.352(9) . ?
Dy1 O4 2.440(10) . ?
Dy1 O6 2.589(9) . ?
Dy1 O7 2.470(12) . ?
Dy1 O9 2.451(11) . ?
Dy1 N1 2.517(12) . ?
Dy1 N4 2.940(12) . ?
Dy1 N5 2.917(14) . ?
Mn1 Mn1 3.198(4) 2_566 ?
Mn1 O1 1.917(10) . ?
Mn1 O2 2.176(9) 2_566 ?
Mn1 O2 1.879(10) . ?
Mn1 O3 1.864(10) . ?
Mn1 N2 2.275(13) . ?
Mn1 N3 2.077(12) . ?
O1 C6 1.412(15) . ?
O2 Mn1 2.176(9) 2_566 ?
O2 C12 1.432(17) . ?
O3 C18 1.428(17) . ?
O4 N4 1.262(15) . ?
O5 N4 1.202(15) . ?
O6 N4 1.277(15) . ?
O7 N5 1.255(18) . ?
O8 N5 1.214(18) . ?
O9 N5 1.263(18) . ?
N1 C1 1.39(2) . ?
N1 C5 1.34(2) . ?
N2 C7 1.36(2) . ?
N2 C11 1.33(2) . ?
N3 C13 1.36(2) . ?
N3 C17 1.352(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.35(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.32(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 C6 1.46(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.42(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.33(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.33(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(2) . ?
C11 C12 1.50(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.35(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.38(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.34(2) . ?
C17 C18 1.53(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl2 O23 1.379(15) . ?
Cl2 O24 1.31(2) . ?
Cl2 O25 1.43(2) . ?
Cl2 O26 1.36(2) . ?
Cl1 O19 1.399(17) . ?
Cl1 O20 1.40(2) . ?
Cl1 O21 1.43(2) . ?
Cl1 O22 1.58(2) . ?
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 -0.107 -0.008 0.269 18.0 0.0 ?
2 0.107 0.008 0.731 18.0 0.0 ?
3 0.152 0.390 0.046 15.0 8.0 ?
4 0.370 0.521 0.763 22.8 0.0 ?
5 0.428 0.171 0.473 22.1 7.3 ?
6 0.572 0.829 0.527 22.1 8.7 ?
7 0.630 0.479 0.237 22.8 0.0 ?
8 0.848 0.610 0.954 15.0 8.9 ?
