#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:33:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059628.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_7059628
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 Mn N5 O11 Y), 2(Cl O4)'
_chemical_formula_sum            'C36 H46 Cl2 Mn2 N10 O31 Y2'
_chemical_formula_weight         1473.43
_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                98.091(4)
_cell_angle_beta                 99.318(4)
_cell_angle_gamma                98.508(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4303(7)
_cell_length_b                   14.3375(7)
_cell_length_c                   14.5024(7)
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.49
_cell_measurement_theta_min      4.01
_cell_volume                     2886.3(3)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
 1473 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_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  0.0833
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24710
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        64.000
_diffrn_reflns_theta_max         64.000
_diffrn_reflns_theta_min         3.133
_exptl_absorpt_coefficient_mu    7.809
_exptl_absorpt_correction_T_max  0.4421
_exptl_absorpt_correction_T_min  0.1401
_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    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         9309
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0918
_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)+(0.1570P)²+11.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5256
_reflns_number_total             9309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01517b2.cif
_cod_data_source_block           Y2Mn2
_cod_depositor_comments
;Adding full bibliography for 7059628--7059633.cif.

 Adding full bibliography for 7059628--7059633.cif.
;
_cod_original_cell_volume        2886.3(2)
_cod_database_code               7059628
_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.
;
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.859
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-O24 = Cl2-O26 = Cl2-O23 = Cl2-O25 = Cl1-O21 = Cl1-O20 = Cl1-O19 = Cl1-O22
 1.5 with sigma of 0.02
 O24-O26 \\sim O23-O25
 with sigma of 0.02
 O21-O20 \\sim O22-O19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
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
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
C26 \\sim C27 \\sim C28 \\sim C29 \\sim C25 \\sim C30 \\sim O11 \\sim N7:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
4.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)
4.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
Y2 Y 0.10974(8) 0.72901(8) 0.04062(7) 0.0382(3) Uani 1 1 d . . . . .
Mn2 Mn 0.09069(12) 0.96232(14) 0.04949(13) 0.0341(5) Uani 1 1 d . . . . .
O3W O 0.0668(7) 0.6775(6) 0.1763(6) 0.050(2) Uani 1 1 d . . . . .
O4W O 0.1821(8) 0.5944(7) 0.0360(7) 0.067(3) Uani 1 1 d . . . . .
O10 O 0.0941(5) 0.8537(6) -0.0426(5) 0.0374(18) Uani 1 1 d . . . . .
O11 O 0.0627(5) 1.0489(6) -0.0325(6) 0.0396(16) Uani 1 1 d . U . . .
O12 O 0.1065(6) 0.8743(6) 0.1336(6) 0.0385(19) Uani 1 1 d . . . . .
O13 O -0.0596(6) 0.7279(7) -0.0035(7) 0.057(3) Uani 1 1 d . . . . .
O14 O -0.1682(9) 0.6036(10) -0.0558(12) 0.110(5) Uani 1 1 d . . . . .
O15 O -0.0237(9) 0.5898(7) -0.0143(8) 0.068(3) Uani 1 1 d . . . . .
O16 O 0.2658(6) 0.7737(6) 0.1612(6) 0.044(2) Uani 1 1 d . . . . .
O17 O 0.4012(7) 0.8172(9) 0.1187(8) 0.066(3) Uani 1 1 d . . . . .
O18 O 0.2673(7) 0.7817(7) 0.0140(7) 0.054(2) Uani 1 1 d . . . . .
N6 N 0.1004(9) 0.6831(8) -0.1357(8) 0.052(3) Uani 1 1 d . . . . .
N7 N 0.2382(7) 1.0317(7) 0.0353(8) 0.0431(17) Uani 1 1 d . U . . .
N8 N 0.1089(6) 1.0543(7) 0.1751(7) 0.036(2) Uani 1 1 d . . . . .
N9 N -0.0863(11) 0.6399(11) -0.0257(10) 0.077(5) Uani 1 1 d . . . . .
N10 N 0.3149(8) 0.7914(8) 0.0987(8) 0.047(3) Uani 1 1 d . . . . .
C19 C 0.0940(14) 0.5922(10) -0.1784(11) 0.074(5) Uani 1 1 d . . . . .
H19 H 0.0816 0.5414 -0.1440 0.089 Uiso 1 1 calc R . . . .
C20 C 0.1050(13) 0.5715(14) -0.2717(11) 0.074(5) Uani 1 1 d . . . . .
H20 H 0.1025 0.5074 -0.3011 0.089 Uiso 1 1 calc R . . . .
C21 C 0.1197(10) 0.6462(12) -0.3208(11) 0.058(4) Uani 1 1 d . . . . .
H21 H 0.1274 0.6333 -0.3850 0.070 Uiso 1 1 calc R . . . .
C22 C 0.1234(8) 0.7387(12) -0.2788(9) 0.052(4) Uani 1 1 d . . . . .
H22 H 0.1330 0.7903 -0.3127 0.062 Uiso 1 1 calc R . . . .
C23 C 0.1127(8) 0.7544(10) -0.1840(9) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.1188(8) 0.8533(9) -0.1332(8) 0.037(3) Uani 1 1 d . . . . .
H24A H 0.1845 0.8887 -0.1261 0.044 Uiso 1 1 calc R . . . .
H24B H 0.0753 0.8867 -0.1714 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3246(8) 1.0211(9) 0.0791(11) 0.0484(19) Uani 1 1 d . U . . .
H25 H 0.3275 0.9827 0.1274 0.058 Uiso 1 1 calc R . . . .
C26 C 0.4061(9) 1.0610(10) 0.0586(11) 0.053(2) Uani 1 1 d . U . . .
H26 H 0.4658 1.0539 0.0929 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4010(9) 1.1122(10) -0.0129(11) 0.053(2) Uani 1 1 d . U . . .
H27 H 0.4584 1.1383 -0.0310 0.064 Uiso 1 1 calc R . . . .
C28 C 0.3113(9) 1.1285(10) -0.0627(11) 0.0497(19) Uani 1 1 d . U . . .
H28 H 0.3074 1.1668 -0.1111 0.060 Uiso 1 1 calc R . . . .
C29 C 0.2307(8) 1.0836(9) -0.0341(10) 0.0441(16) Uani 1 1 d . U . . .
C30 C 0.1314(8) 1.0913(9) -0.0801(10) 0.0423(18) Uani 1 1 d . U . . .
H30A H 0.1266 1.1596 -0.0792 0.051 Uiso 1 1 calc R . . . .
H30B H 0.1185 1.0593 -0.1471 0.051 Uiso 1 1 calc R . . . .
C31 C 0.1174(8) 1.1490(9) 0.1856(10) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.1133 1.1794 0.1313 0.053 Uiso 1 1 calc R . . . .
C32 C 0.1324(9) 1.2053(10) 0.2775(12) 0.057(4) Uani 1 1 d . . . . .
H32 H 0.1369 1.2728 0.2849 0.068 Uiso 1 1 calc R . . . .
C33 C 0.1401(10) 1.1614(12) 0.3533(11) 0.059(4) Uani 1 1 d . . . . .
H33 H 0.1504 1.1981 0.4150 0.070 Uiso 1 1 calc R . . . .
C34 C 0.1332(10) 1.0632(10) 0.3424(10) 0.049(3) Uani 1 1 d . . . . .
H34 H 0.1399 1.0321 0.3962 0.059 Uiso 1 1 calc R . . . .
C35 C 0.1166(8) 1.0116(9) 0.2530(10) 0.042(3) Uani 1 1 d . . . . .
C36 C 0.1078(10) 0.9034(9) 0.2303(9) 0.044(3) Uani 1 1 d . . . . .
H36A H 0.1623 0.8832 0.2684 0.053 Uiso 1 1 calc R . . . .
H36B H 0.0484 0.8724 0.2473 0.053 Uiso 1 1 calc R . . . .
Y1 Y 0.36608(8) 0.75974(8) 0.46873(8) 0.0381(3) Uani 1 1 d . . . . .
Mn1 Mn 0.40122(13) 0.53050(14) 0.45865(14) 0.0374(5) Uani 1 1 d . . . . .
O1 O 0.3957(5) 0.6380(6) 0.5508(6) 0.0394(19) Uani 1 1 d . . . . .
O1W O 0.2871(7) 0.8913(7) 0.4711(8) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.4466(5) 0.4471(6) 0.5391(6) 0.0395(19) Uani 1 1 d . . . . .
O2W O 0.4043(7) 0.8132(7) 0.3344(7) 0.053(2) Uani 1 1 d . . . . .
O3 O 0.3730(6) 0.6169(6) 0.3758(6) 0.0393(19) Uani 1 1 d . . . . .
O4 O 0.2106(6) 0.6879(7) 0.4890(6) 0.050(2) Uani 1 1 d . . . . .
O5 O 0.0820(6) 0.6421(9) 0.3837(7) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.2116(6) 0.7111(6) 0.3461(6) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.4824(8) 0.9074(7) 0.5314(8) 0.064(3) Uani 1 1 d . . . . .
O8 O 0.6375(8) 0.9166(9) 0.5547(11) 0.090(4) Uani 1 1 d . . . . .
O9 O 0.5378(7) 0.7795(7) 0.5025(8) 0.063(3) Uani 1 1 d . . . . .
N1 N 0.3684(7) 0.7997(8) 0.6432(8) 0.047(3) Uani 1 1 d . . . . .
N2 N 0.2638(6) 0.4474(7) 0.4876(8) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.3830(6) 0.4371(8) 0.3325(8) 0.043(3) Uani 1 1 d . . . . .
N4 N 0.1645(7) 0.6788(8) 0.4067(9) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.5551(9) 0.8692(9) 0.5323(9) 0.057(3) Uani 1 1 d . . . . .
C1 C 0.3614(11) 0.8871(11) 0.6889(10) 0.057(4) Uani 1 1 d . . . . .
H1 H 0.3578 0.9373 0.6528 0.068 Uiso 1 1 calc R . . . .
C2 C 0.3592(10) 0.9075(12) 0.7825(10) 0.058(4) Uani 1 1 d . . . . .
H2 H 0.3563 0.9703 0.8119 0.070 Uiso 1 1 calc R . . . .
C3 C 0.3614(9) 0.8317(13) 0.8347(11) 0.062(4) Uani 1 1 d . . . . .
H3 H 0.3584 0.8425 0.9002 0.075 Uiso 1 1 calc R . . . .
C4 C 0.3678(8) 0.7441(11) 0.7915(9) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.3700 0.6931 0.8267 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3713(8) 0.7277(10) 0.6933(9) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.3755(9) 0.6338(9) 0.6433(9) 0.043(3) Uani 1 1 d . . . . .
H6A H 0.4257 0.6064 0.6801 0.051 Uiso 1 1 calc R . . . .
H6B H 0.3138 0.5909 0.6381 0.051 Uiso 1 1 calc R . . . .
C7 C 0.1718(9) 0.4476(10) 0.4538(11) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.1559 0.4816 0.4036 0.061 Uiso 1 1 calc R . . . .
C8 C 0.0990(9) 0.3992(11) 0.4904(11) 0.056(4) Uani 1 1 d . . . . .
H8 H 0.0340 0.4012 0.4674 0.067 Uiso 1 1 calc R . . . .
C9 C 0.1253(10) 0.3477(12) 0.5620(13) 0.070(5) Uani 1 1 d . . . . .
H9 H 0.0768 0.3140 0.5880 0.084 Uiso 1 1 calc R . . . .
C10 C 0.2131(9) 0.3443(11) 0.5942(10) 0.052(3) Uani 1 1 d . . . . .
H10 H 0.2287 0.3071 0.6419 0.063 Uiso 1 1 calc R . . . .
C11 C 0.2852(8) 0.3960(9) 0.5581(9) 0.042(3) Uani 1 1 d . . . . .
C12 C 0.3890(8) 0.3982(9) 0.5928(9) 0.043(3) Uani 1 1 d . . . . .
H12A H 0.4065 0.4300 0.6600 0.052 Uiso 1 1 calc R . . . .
H12B H 0.4013 0.3318 0.5898 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3833(9) 0.3429(10) 0.3224(10) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.3866 0.3118 0.3763 0.056 Uiso 1 1 calc R . . . .
C14 C 0.3787(11) 0.2912(11) 0.2335(15) 0.066(5) Uani 1 1 d . . . . .
H14 H 0.3821 0.2250 0.2263 0.080 Uiso 1 1 calc R . . . .
C15 C 0.3695(10) 0.3338(12) 0.1586(13) 0.066(5) Uani 1 1 d . . . . .
H15 H 0.3642 0.2971 0.0975 0.079 Uiso 1 1 calc R . . . .
C16 C 0.3675(9) 0.4301(12) 0.1668(10) 0.054(4) Uani 1 1 d . . . . .
H16 H 0.3616 0.4603 0.1124 0.065 Uiso 1 1 calc R . . . .
C17 C 0.3743(8) 0.4814(9) 0.2554(8) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.3730(9) 0.5877(8) 0.2771(8) 0.039(3) Uani 1 1 d . . . . .
H18A H 0.4298 0.6239 0.2598 0.047 Uiso 1 1 calc R . . . .
H18B H 0.3155 0.6025 0.2388 0.047 Uiso 1 1 calc R . . . .
Cl1 Cl 0.8540(4) 0.9127(4) 0.3527(4) 0.0953(15) Uani 1 1 d D U . . .
O19 O 0.7860(10) 0.9090(12) 0.4143(10) 0.112(3) Uani 1 1 d D U . . .
O20 O 0.9331(11) 0.8716(13) 0.3910(14) 0.139(4) Uani 1 1 d D U . . .
O21 O 0.8854(11) 1.0046(10) 0.3338(11) 0.115(3) Uani 1 1 d D U . . .
O22 O 0.8154(11) 0.8378(11) 0.2696(9) 0.121(4) Uani 1 1 d D U . . .
Cl2 Cl -0.3854(5) 0.6240(5) 0.1313(5) 0.129(2) Uani 1 1 d D U . . .
O23 O -0.4154(15) 0.5261(12) 0.1488(15) 0.157(4) Uani 1 1 d D U . . .
O24 O -0.3441(14) 0.7015(14) 0.2142(12) 0.156(4) Uani 1 1 d D U . . .
O25 O -0.3078(11) 0.6117(14) 0.0812(13) 0.136(4) Uani 1 1 d D U . . .
O26 O -0.4616(12) 0.6713(14) 0.0819(14) 0.153(4) Uani 1 1 d 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 0.0181 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'
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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 15 0.0751
-3 -10 -4 0.0666
30 29 -30 0.0655
-30 3 -17 0.0712
-1 15 7 0.0968
30 -2 15 0.0704
-30 -29 26 0.0705
25 -30 -19 0.1198
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 Y2 Mn2 109.0(2) . . ?
O3W Y2 O13 83.4(3) . . ?
O3W Y2 O15 73.0(3) . . ?
O3W Y2 O16 77.1(3) . . ?
O3W Y2 O18 127.6(3) . . ?
O3W Y2 N6 144.9(3) . . ?
O3W Y2 N9 77.6(4) . . ?
O3W Y2 N10 102.3(3) . . ?
O4W Y2 Mn2 158.3(3) . . ?
O4W Y2 O3W 81.8(3) . . ?
O4W Y2 O12 143.3(3) . . ?
O4W Y2 O13 125.5(4) . . ?
O4W Y2 O15 74.7(4) . . ?
O4W Y2 O16 72.8(3) . . ?
O4W Y2 O18 74.7(4) . . ?
O4W Y2 N6 79.2(4) . . ?
O4W Y2 N9 100.1(5) . . ?
O4W Y2 N10 71.5(4) . . ?
O10 Y2 Mn2 33.0(2) . . ?
O10 Y2 O3W 139.1(3) . . ?
O10 Y2 O4W 139.0(3) . . ?
O10 Y2 O12 65.4(3) . . ?
O10 Y2 O13 73.4(3) . . ?
O10 Y2 O15 113.2(3) . . ?
O10 Y2 O16 108.5(3) . . ?
O10 Y2 O18 75.5(3) . . ?
O10 Y2 N6 66.1(3) . . ?
O10 Y2 N9 93.0(3) . . ?
O10 Y2 N10 92.5(3) . . ?
O12 Y2 Mn2 32.38(18) . . ?
O12 Y2 O3W 78.9(3) . . ?
O12 Y2 O13 83.0(3) . . ?
O12 Y2 O15 127.5(3) . . ?
O12 Y2 O16 72.5(3) . . ?
O12 Y2 O18 92.9(3) . . ?
O12 Y2 N6 131.5(3) . . ?
O12 Y2 N9 105.9(4) . . ?
O12 Y2 N10 82.4(3) . . ?
O13 Y2 Mn2 75.4(2) . . ?
O13 Y2 O15 50.8(4) . . ?
O13 Y2 O16 151.0(3) . . ?
O13 Y2 N6 83.9(4) . . ?
O13 Y2 N9 25.4(4) . . ?
O13 Y2 N10 162.9(3) . . ?
O15 Y2 Mn2 126.0(3) . . ?
O15 Y2 O16 138.2(3) . . ?
O15 Y2 N6 73.6(4) . . ?
O15 Y2 N9 25.5(4) . . ?
O15 Y2 N10 146.2(4) . . ?
O16 Y2 Mn2 91.0(2) . . ?
O16 Y2 N9 154.5(3) . . ?
O16 Y2 N10 25.8(3) . . ?
O18 Y2 Mn2 83.9(2) . . ?
O18 Y2 O13 147.4(3) . . ?
O18 Y2 O15 139.3(4) . . ?
O18 Y2 O16 51.6(3) . . ?
O18 Y2 N6 74.8(4) . . ?
O18 Y2 N9 151.7(4) . . ?
O18 Y2 N10 25.8(3) . . ?
N6 Y2 Mn2 99.1(3) . . ?
N6 Y2 O16 123.9(3) . . ?
N6 Y2 N9 77.0(4) . . ?
N6 Y2 N10 99.3(3) . . ?
N9 Y2 Mn2 100.5(3) . . ?
N9 Y2 N10 171.5(4) . . ?
N10 Y2 Mn2 87.5(2) . . ?
Mn2 Mn2 Y2 124.73(9) 2_575 . ?
O10 Mn2 Y2 41.1(2) . . ?
O10 Mn2 Mn2 101.1(2) . 2_575 ?
O10 Mn2 O11 98.3(3) . 2_575 ?
O10 Mn2 N7 91.1(3) . . ?
O10 Mn2 N8 162.1(4) . . ?
O11 Mn2 Y2 139.8(3) . . ?
O11 Mn2 Y2 100.1(2) 2_575 . ?
O11 Mn2 Mn2 35.0(2) 2_575 2_575 ?
O11 Mn2 Mn2 41.4(2) . 2_575 ?
O11 Mn2 O10 99.1(3) . . ?
O11 Mn2 O11 76.4(3) . 2_575 ?
O11 Mn2 O12 174.5(3) . . ?
O11 Mn2 N7 153.7(3) 2_575 . ?
O11 Mn2 N7 78.0(4) . . ?
O11 Mn2 N8 98.0(4) . . ?
O12 Mn2 Y2 41.4(3) . . ?
O12 Mn2 Mn2 133.1(3) . 2_575 ?
O12 Mn2 O10 82.4(3) . . ?
O12 Mn2 O11 98.2(3) . 2_575 ?
O12 Mn2 N7 107.4(4) . . ?
O12 Mn2 N8 81.0(4) . . ?
N7 Mn2 Y2 103.0(3) . . ?
N7 Mn2 Mn2 119.2(3) . 2_575 ?
N8 Mn2 Y2 122.2(3) . . ?
N8 Mn2 Mn2 95.2(3) . 2_575 ?
N8 Mn2 O11 90.7(3) . 2_575 ?
N8 Mn2 N7 87.4(4) . . ?
Mn2 O10 Y2 105.9(3) . . ?
C24 O10 Y2 122.4(7) . . ?
C24 O10 Mn2 127.9(7) . . ?
Mn2 O11 Mn2 103.6(3) . 2_575 ?
C30 O11 Mn2 133.4(7) . 2_575 ?
C30 O11 Mn2 121.9(7) . . ?
Mn2 O12 Y2 106.3(4) . . ?
C36 O12 Y2 134.1(7) . . ?
C36 O12 Mn2 119.5(7) . . ?
N9 O13 Y2 98.2(9) . . ?
N9 O15 Y2 94.4(8) . . ?
N10 O16 Y2 93.1(7) . . ?
N10 O18 Y2 100.0(6) . . ?
C19 N6 Y2 122.9(9) . . ?
C23 N6 Y2 116.5(9) . . ?
C23 N6 C19 120.3(12) . . ?
C25 N7 Mn2 130.2(9) . . ?
C29 N7 Mn2 109.5(8) . . ?
C29 N7 C25 120.1(10) . . ?
C31 N8 Mn2 126.1(9) . . ?
C31 N8 C35 119.4(11) . . ?
C35 N8 Mn2 114.5(8) . . ?
O13 N9 Y2 56.5(7) . . ?
O14 N9 Y2 178.1(12) . . ?
O14 N9 O13 123.0(17) . . ?
O14 N9 O15 120.6(15) . . ?
O15 N9 Y2 60.1(7) . . ?
O15 N9 O13 116.5(12) . . ?
O16 N10 Y2 61.2(6) . . ?
O16 N10 O18 115.4(10) . . ?
O17 N10 Y2 177.0(9) . . ?
O17 N10 O16 121.8(11) . . ?
O17 N10 O18 122.8(10) . . ?
O18 N10 Y2 54.3(6) . . ?
N6 C19 H19 119.5 . . ?
N6 C19 C20 121.0(15) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.3(16) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(14) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 121.2 . . ?
C21 C22 C23 117.6(14) . . ?
C23 C22 H22 121.2 . . ?
N6 C23 C22 121.7(13) . . ?
N6 C23 C24 117.9(11) . . ?
C22 C23 C24 120.3(12) . . ?
O10 C24 C23 111.8(9) . . ?
O10 C24 H24A 109.3 . . ?
O10 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N7 C25 H25 118.1 . . ?
C26 C25 N7 123.8(14) . . ?
C26 C25 H25 118.1 . . ?
C25 C26 H26 121.2 . . ?
C25 C26 C27 117.6(14) . . ?
C27 C26 H26 121.2 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.3(12) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 122.6 . . ?
C29 C28 C27 114.7(13) . . ?
C29 C28 H28 122.6 . . ?
N7 C29 C28 121.4(12) . . ?
N7 C29 C30 116.8(10) . . ?
C28 C29 C30 121.7(12) . . ?
O11 C30 C29 111.1(10) . . ?
O11 C30 H30A 109.4 . . ?
O11 C30 H30B 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N8 C31 H31 119.7 . . ?
N8 C31 C32 120.6(12) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(13) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(14) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(13) . . ?
C35 C34 H34 120.6 . . ?
N8 C35 C34 121.8(12) . . ?
N8 C35 C36 113.6(11) . . ?
C34 C35 C36 124.6(12) . . ?
O12 C36 C35 110.4(10) . . ?
O12 C36 H36A 109.6 . . ?
O12 C36 H36B 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O1 Y1 Mn1 32.8(2) . . ?
O1 Y1 O1W 142.0(3) . . ?
O1 Y1 O2W 137.4(3) . . ?
O1 Y1 O3 64.9(3) . . ?
O1 Y1 O4 76.1(3) . . ?
O1 Y1 O6 111.5(3) . . ?
O1 Y1 O7 112.0(3) . . ?
O1 Y1 O9 76.1(3) . . ?
O1 Y1 N1 66.1(3) . . ?
O1 Y1 N4 93.2(3) . . ?
O1 Y1 N5 94.3(3) . . ?
O1W Y1 Mn1 160.0(3) . . ?
O1W Y1 O4 79.1(3) . . ?
O1W Y1 O6 72.2(3) . . ?
O1W Y1 O7 70.6(4) . . ?
O1W Y1 O9 121.7(4) . . ?
O1W Y1 N1 80.1(4) . . ?
O1W Y1 N4 74.7(3) . . ?
O1W Y1 N5 96.0(4) . . ?
O2W Y1 Mn1 108.3(2) . . ?
O2W Y1 O1W 80.7(3) . . ?
O2W Y1 O3 79.2(3) . . ?
O2W Y1 O4 126.6(3) . . ?
O2W Y1 O6 75.6(3) . . ?
O2W Y1 O7 76.3(4) . . ?
O2W Y1 O9 78.7(3) . . ?
O2W Y1 N1 146.9(4) . . ?
O2W Y1 N4 101.8(3) . . ?
O2W Y1 N5 76.2(3) . . ?
O3 Y1 Mn1 32.15(19) . . ?
O3 Y1 O1W 142.2(3) . . ?
O3 Y1 O4 87.7(3) . . ?
O3 Y1 O6 71.9(3) . . ?
O3 Y1 O7 133.4(3) . . ?
O3 Y1 O9 85.0(3) . . ?
O3 Y1 N1 130.6(3) . . ?
O3 Y1 N4 78.6(3) . . ?
O3 Y1 N5 109.7(3) . . ?
O4 Y1 Mn1 81.3(2) . . ?
O4 Y1 O6 51.2(3) . . ?
O4 Y1 O7 138.4(4) . . ?
O4 Y1 O9 151.7(3) . . ?
O4 Y1 N1 75.3(3) . . ?
O4 Y1 N4 24.9(3) . . ?
O4 Y1 N5 154.6(3) . . ?
O6 Y1 Mn1 92.3(2) . . ?
O6 Y1 N4 26.3(3) . . ?
O6 Y1 N5 150.8(3) . . ?
O7 Y1 Mn1 128.3(3) . . ?
O7 Y1 O6 136.2(3) . . ?
O7 Y1 N1 72.1(4) . . ?
O7 Y1 N4 145.1(3) . . ?
O7 Y1 N5 25.7(3) . . ?
O9 Y1 Mn1 78.1(2) . . ?
O9 Y1 O6 148.1(3) . . ?
O9 Y1 O7 51.7(3) . . ?
O9 Y1 N1 88.9(4) . . ?
O9 Y1 N4 163.1(3) . . ?
O9 Y1 N5 26.0(3) . . ?
N1 Y1 Mn1 98.7(3) . . ?
N1 Y1 O6 122.7(3) . . ?
N1 Y1 N4 98.7(3) . . ?
N1 Y1 N5 79.4(4) . . ?
N4 Y1 Mn1 85.9(2) . . ?
N5 Y1 Mn1 103.4(3) . . ?
N5 Y1 N4 170.7(3) . . ?
Mn1 Mn1 Y1 124.25(10) 2_666 . ?
O1 Mn1 Y1 40.6(2) . . ?
O1 Mn1 Mn1 102.5(3) . 2_666 ?
O1 Mn1 O2 99.4(3) . 2_666 ?
O1 Mn1 N2 91.4(3) . . ?
O1 Mn1 N3 162.3(4) . . ?
O2 Mn1 Y1 99.2(2) 2_666 . ?
O2 Mn1 Y1 140.2(3) . . ?
O2 Mn1 Mn1 41.1(2) . 2_666 ?
O2 Mn1 Mn1 35.1(2) 2_666 2_666 ?
O2 Mn1 O1 100.4(4) . . ?
O2 Mn1 O2 76.2(3) . 2_666 ?
O2 Mn1 N2 152.4(3) 2_666 . ?
O2 Mn1 N2 77.0(4) . . ?
O2 Mn1 N3 96.8(4) . . ?
O3 Mn1 Y1 40.8(3) . . ?
O3 Mn1 Mn1 131.3(3) . 2_666 ?
O3 Mn1 O1 81.3(3) . . ?
O3 Mn1 O2 172.3(3) . . ?
O3 Mn1 O2 96.2(3) . 2_666 ?
O3 Mn1 N2 110.5(4) . . ?
O3 Mn1 N3 82.1(4) . . ?
N2 Mn1 Y1 105.4(3) . . ?
N2 Mn1 Mn1 117.8(3) . 2_666 ?
N3 Mn1 Y1 122.7(3) . . ?
N3 Mn1 Mn1 93.0(3) . 2_666 ?
N3 Mn1 O2 88.5(3) . 2_666 ?
N3 Mn1 N2 88.6(4) . . ?
Mn1 O1 Y1 106.6(3) . . ?
C6 O1 Y1 123.5(7) . . ?
C6 O1 Mn1 125.7(7) . . ?
Mn1 O2 Mn1 103.8(3) . 2_666 ?
C12 O2 Mn1 122.8(7) . . ?
C12 O2 Mn1 132.5(7) . 2_666 ?
Mn1 O3 Y1 107.1(4) . . ?
C18 O3 Y1 134.5(6) . . ?
C18 O3 Mn1 117.8(7) . . ?
N4 O4 Y1 100.7(6) . . ?
N4 O6 Y1 92.5(7) . . ?
N5 O7 Y1 96.1(8) . . ?
N5 O9 Y1 97.7(8) . . ?
C1 N1 Y1 124.5(9) . . ?
C5 N1 Y1 117.1(9) . . ?
C5 N1 C1 118.2(12) . . ?
C7 N2 Mn1 131.8(10) . . ?
C7 N2 C11 118.2(11) . . ?
C11 N2 Mn1 109.8(7) . . ?
C13 N3 Mn1 126.5(9) . . ?
C13 N3 C17 120.5(12) . . ?
C17 N3 Mn1 113.0(8) . . ?
O4 N4 Y1 54.3(6) . . ?
O4 N4 O6 115.5(10) . . ?
O5 N4 Y1 176.9(9) . . ?
O5 N4 O4 123.3(11) . . ?
O5 N4 O6 121.1(12) . . ?
O6 N4 Y1 61.2(6) . . ?
O7 N5 Y1 58.2(7) . . ?
O7 N5 O9 114.5(11) . . ?
O8 N5 Y1 176.5(11) . . ?
O8 N5 O7 122.4(13) . . ?
O8 N5 O9 122.9(13) . . ?
O9 N5 Y1 56.3(6) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 N1 124.3(15) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.3(15) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(14) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(14) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.2(13) . . ?
N1 C5 C6 117.9(12) . . ?
C4 C5 C6 121.9(12) . . ?
O1 C6 C5 111.7(10) . . ?
O1 C6 H6A 109.3 . . ?
O1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7 119.1 . . ?
N2 C7 C8 121.8(14) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 H8 121.3 . . ?
C7 C8 C9 117.3(13) . . ?
C9 C8 H8 121.3 . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.3(14) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(15) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 121.1(11) . . ?
N2 C11 C12 115.9(10) . . ?
C10 C11 C12 123.0(12) . . ?
O2 C12 C11 112.0(10) . . ?
O2 C12 H12A 109.2 . . ?
O2 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 H13 120.2 . . ?
N3 C13 C14 119.7(13) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(15) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(16) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.9 . . ?
C17 C16 C15 118.2(15) . . ?
C17 C16 H16 120.9 . . ?
N3 C17 C16 120.1(13) . . ?
N3 C17 C18 114.8(10) . . ?
C16 C17 C18 125.1(12) . . ?
O3 C18 C17 110.7(9) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O19 Cl1 O22 107.2(9) . . ?
O20 Cl1 O19 109.1(10) . . ?
O20 Cl1 O22 97.7(12) . . ?
O21 Cl1 O19 114.6(10) . . ?
O21 Cl1 O20 110.6(9) . . ?
O21 Cl1 O22 116.1(9) . . ?
O23 Cl2 O24 118.7(13) . . ?
O23 Cl2 O26 117.1(12) . . ?
O24 Cl2 O26 99.2(11) . . ?
O25 Cl2 O23 101.8(11) . . ?
O25 Cl2 O24 105.4(12) . . ?
O25 Cl2 O26 114.8(12) . . ?
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
Y2 Mn2 3.383(2) . ?
Y2 O3W 2.339(8) . ?
Y2 O4W 2.325(10) . ?
Y2 O10 2.312(8) . ?
Y2 O12 2.328(8) . ?
Y2 O13 2.421(9) . ?
Y2 O15 2.499(10) . ?
Y2 O16 2.553(9) . ?
Y2 O18 2.398(9) . ?
Y2 N6 2.525(11) . ?
Y2 N9 2.875(13) . ?
Y2 N10 2.910(12) . ?
Mn2 Mn2 3.184(4) 2_575 ?
Mn2 O10 1.916(8) . ?
Mn2 O11 1.877(8) . ?
Mn2 O11 2.167(7) 2_575 ?
Mn2 O12 1.887(8) . ?
Mn2 N7 2.266(9) . ?
Mn2 N8 2.048(10) . ?
O10 C24 1.415(13) . ?
O11 Mn2 2.167(7) 2_575 ?
O11 C30 1.411(13) . ?
O12 C36 1.402(15) . ?
O13 N9 1.244(17) . ?
O14 N9 1.201(16) . ?
O15 N9 1.240(18) . ?
O16 N10 1.267(12) . ?
O17 N10 1.220(14) . ?
O18 N10 1.285(14) . ?
N6 C19 1.345(18) . ?
N6 C23 1.326(16) . ?
N7 C25 1.345(16) . ?
N7 C29 1.334(17) . ?
N8 C31 1.331(16) . ?
N8 C35 1.355(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.38(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.37(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(18) . ?
C23 C24 1.485(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C25 C26 1.326(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.35(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.44(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(17) . ?
C29 C30 1.506(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.42(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.34(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(19) . ?
C35 C36 1.522(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Y1 Mn1 3.386(2) . ?
Y1 O1 2.300(8) . ?
Y1 O1W 2.343(9) . ?
Y1 O2W 2.310(8) . ?
Y1 O3 2.313(8) . ?
Y1 O4 2.407(8) . ?
Y1 O6 2.554(9) . ?
Y1 O7 2.457(10) . ?
Y1 O9 2.413(10) . ?
Y1 N1 2.509(11) . ?
Y1 N4 2.911(11) . ?
Y1 N5 2.875(12) . ?
Mn1 Mn1 3.203(4) 2_666 ?
Mn1 O1 1.912(9) . ?
Mn1 O2 2.167(7) 2_666 ?
Mn1 O2 1.896(8) . ?
Mn1 O3 1.885(8) . ?
Mn1 N2 2.289(9) . ?
Mn1 N3 2.065(12) . ?
O1 C6 1.426(14) . ?
O2 Mn1 2.167(7) 2_666 ?
O2 C12 1.407(13) . ?
O3 C18 1.433(14) . ?
O4 N4 1.249(14) . ?
O5 N4 1.201(14) . ?
O6 N4 1.289(13) . ?
O7 N5 1.252(15) . ?
O8 N5 1.247(15) . ?
O9 N5 1.272(15) . ?
N1 C1 1.358(18) . ?
N1 C5 1.344(17) . ?
N2 C7 1.339(16) . ?
N2 C11 1.364(17) . ?
N3 C13 1.338(17) . ?
N3 C17 1.358(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.36(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.41(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.35(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(18) . ?
C5 C6 1.453(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.39(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.29(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(17) . ?
C11 C12 1.496(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.32(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.37(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(18) . ?
C17 C18 1.517(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Cl1 O19 1.430(11) . ?
Cl1 O20 1.429(13) . ?
Cl1 O21 1.408(12) . ?
Cl1 O22 1.469(13) . ?
Cl2 O23 1.475(15) . ?
Cl2 O24 1.494(15) . ?
Cl2 O25 1.449(13) . ?
Cl2 O26 1.511(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y2 Mn2 O11 Mn2 89.6(4) . . . 2_575 ?
Y2 Mn2 O11 C30 -80.0(9) . . . . ?
Y2 Mn2 O12 C36 -176.2(10) . . . . ?
Y2 O10 C24 C23 25.4(12) . . . . ?
Y2 O12 C36 C35 173.1(7) . . . . ?
Y2 O13 N9 O14 -177.9(16) . . . . ?
Y2 O13 N9 O15 2.8(15) . . . . ?
Y2 O15 N9 O13 -2.7(14) . . . . ?
Y2 O15 N9 O14 178.0(16) . . . . ?
Y2 O16 N10 O17 -179.5(11) . . . . ?
Y2 O16 N10 O18 1.5(10) . . . . ?
Y2 O18 N10 O16 -1.6(11) . . . . ?
Y2 O18 N10 O17 179.4(11) . . . . ?
Y2 N6 C19 C20 -169.1(13) . . . . ?
Y2 N6 C23 C22 170.2(9) . . . . ?
Y2 N6 C23 C24 -7.3(14) . . . . ?
Mn2 Mn2 O11 C30 -169.6(11) 2_575 . . . ?
Mn2 Mn2 O12 Y2 96.7(4) 2_575 . . . ?
Mn2 Mn2 O12 C36 -79.5(9) 2_575 . . . ?
Mn2 O10 C24 C23 -179.9(7) . . . . ?
Mn2 O11 C30 C29 176.1(8) 2_575 . . . ?
Mn2 O11 C30 C29 -18.0(14) . . . . ?
Mn2 O12 C36 C35 -12.0(13) . . . . ?
Mn2 N7 C25 C26 174.6(10) . . . . ?
Mn2 N7 C29 C28 -175.2(10) . . . . ?
Mn2 N7 C29 C30 4.7(14) . . . . ?
Mn2 N8 C31 C32 -178.3(8) . . . . ?
Mn2 N8 C35 C34 177.1(9) . . . . ?
Mn2 N8 C35 C36 -1.2(12) . . . . ?
O10 Mn2 O11 Mn2 96.4(4) . . . 2_575 ?
O10 Mn2 O11 C30 -73.1(9) . . . . ?
O10 Mn2 O12 Y2 -1.4(3) . . . . ?
O10 Mn2 O12 C36 -177.6(9) . . . . ?
O11 Mn2 O11 Mn2 0.001(0) 2_575 . . 2_575 ?
O11 Mn2 O11 C30 -169.6(11) 2_575 . . . ?
O11 Mn2 O12 Y2 96.0(4) 2_575 . . . ?
O11 Mn2 O12 C36 -80.2(9) 2_575 . . . ?
N6 C19 C20 C21 -2(3) . . . . ?
N6 C23 C24 O10 -9.9(16) . . . . ?
N7 Mn2 O11 Mn2 -174.4(5) . . . 2_575 ?
N7 Mn2 O11 C30 16.0(9) . . . . ?
N7 Mn2 O12 Y2 -90.1(4) . . . . ?
N7 Mn2 O12 C36 93.7(9) . . . . ?
N7 C25 C26 C27 -3(2) . . . . ?
N7 C29 C30 O11 6.5(16) . . . . ?
N8 Mn2 O11 Mn2 -88.8(4) . . . 2_575 ?
N8 Mn2 O11 C30 101.7(9) . . . . ?
N8 Mn2 O12 Y2 -174.6(4) . . . . ?
N8 Mn2 O12 C36 9.2(9) . . . . ?
N8 C31 C32 C33 1.5(19) . . . . ?
N8 C35 C36 O12 8.0(15) . . . . ?
C19 N6 C23 C22 -3(2) . . . . ?
C19 N6 C23 C24 179.6(14) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 N6 0.8(19) . . . . ?
C21 C22 C23 C24 178.3(12) . . . . ?
C22 C23 C24 O10 172.5(10) . . . . ?
C23 N6 C19 C20 4(3) . . . . ?
C25 N7 C29 C28 -0.5(19) . . . . ?
C25 N7 C29 C30 179.5(11) . . . . ?
C25 C26 C27 C28 4(2) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 N7 1.3(19) . . . . ?
C27 C28 C29 C30 -178.6(12) . . . . ?
C28 C29 C30 O11 -173.6(12) . . . . ?
C29 N7 C25 C26 1(2) . . . . ?
C31 N8 C35 C34 -0.3(17) . . . . ?
C31 N8 C35 C36 -178.6(10) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 N8 1.5(19) . . . . ?
C33 C34 C35 C36 179.7(12) . . . . ?
C34 C35 C36 O12 -170.3(11) . . . . ?
C35 N8 C31 C32 -1.2(16) . . . . ?
Y1 Mn1 O2 Mn1 -87.7(4) . . . 2_666 ?
Y1 Mn1 O2 C12 83.1(10) . . . . ?
Y1 Mn1 O3 C18 172.3(10) . . . . ?
Y1 O1 C6 C5 -22.8(13) . . . . ?
Y1 O3 C18 C17 -177.4(7) . . . . ?
Y1 O4 N4 O5 177.5(11) . . . . ?
Y1 O4 N4 O6 -2.0(11) . . . . ?
Y1 O6 N4 O4 1.8(10) . . . . ?
Y1 O6 N4 O5 -177.6(11) . . . . ?
Y1 O7 N5 O8 176.0(13) . . . . ?
Y1 O7 N5 O9 0.3(12) . . . . ?
Y1 O9 N5 O7 -0.4(12) . . . . ?
Y1 O9 N5 O8 -175.9(13) . . . . ?
Y1 N1 C1 C2 177.5(11) . . . . ?
Y1 N1 C5 C4 -176.8(8) . . . . ?
Y1 N1 C5 C6 1.7(13) . . . . ?
Mn1 Mn1 O2 C12 170.8(11) 2_666 . . . ?
Mn1 Mn1 O3 Y1 -97.4(4) 2_666 . . . ?
Mn1 Mn1 O3 C18 74.9(8) 2_666 . . . ?
Mn1 O1 C6 C5 -176.6(7) . . . . ?
Mn1 O2 C12 C11 -174.9(8) 2_666 . . . ?
Mn1 O2 C12 C11 17.2(14) . . . . ?
Mn1 O3 C18 C17 13.0(12) . . . . ?
Mn1 N2 C7 C8 -172.0(10) . . . . ?
Mn1 N2 C11 C10 175.2(10) . . . . ?
Mn1 N2 C11 C12 -5.1(14) . . . . ?
Mn1 N3 C13 C14 -174.2(9) . . . . ?
Mn1 N3 C17 C16 176.1(9) . . . . ?
Mn1 N3 C17 C18 -4.0(12) . . . . ?
O1 Mn1 O2 Mn1 -97.2(4) . . . 2_666 ?
O1 Mn1 O2 C12 73.7(9) . . . . ?
O1 Mn1 O3 Y1 1.7(3) . . . . ?
O1 Mn1 O3 C18 174.0(8) . . . . ?
O2 Mn1 O2 Mn1 0.000(0) 2_666 . . 2_666 ?
O2 Mn1 O2 C12 170.8(11) 2_666 . . . ?
O2 Mn1 O3 Y1 -96.8(4) 2_666 . . . ?
O2 Mn1 O3 C18 75.4(8) 2_666 . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
N1 C5 C6 O1 12.1(15) . . . . ?
N2 Mn1 O2 Mn1 173.7(5) . . . 2_666 ?
N2 Mn1 O2 C12 -15.4(9) . . . . ?
N2 Mn1 O3 Y1 90.0(4) . . . . ?
N2 Mn1 O3 C18 -97.7(8) . . . . ?
N2 C7 C8 C9 -2(2) . . . . ?
N2 C11 C12 O2 -5.6(16) . . . . ?
N3 Mn1 O2 Mn1 86.7(4) . . . 2_666 ?
N3 Mn1 O2 C12 -102.4(9) . . . . ?
N3 Mn1 O3 Y1 175.6(4) . . . . ?
N3 Mn1 O3 C18 -12.1(8) . . . . ?
N3 C13 C14 C15 -3(2) . . . . ?
N3 C17 C18 O3 -5.1(14) . . . . ?
C1 N1 C5 C4 -0.5(17) . . . . ?
C1 N1 C5 C6 178.0(11) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -0.7(18) . . . . ?
C3 C4 C5 N1 0.1(17) . . . . ?
C3 C4 C5 C6 -178.3(11) . . . . ?
C4 C5 C6 O1 -169.5(10) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
C7 N2 C11 C10 0.2(19) . . . . ?
C7 N2 C11 C12 179.8(12) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 N2 -2(2) . . . . ?
C9 C10 C11 C12 178.4(14) . . . . ?
C10 C11 C12 O2 174.1(12) . . . . ?
C11 N2 C7 C8 1.7(19) . . . . ?
C13 N3 C17 C16 -1.2(16) . . . . ?
C13 N3 C17 C18 178.8(10) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 N3 0.1(18) . . . . ?
C15 C16 C17 C18 -179.8(12) . . . . ?
C16 C17 C18 O3 174.9(11) . . . . ?
C17 N3 C13 C14 2.7(17) . . . . ?
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 -0.067 0.183 0.472 18.3 6.9 ?
2 0.067 0.817 0.528 18.3 7.3 ?
3 0.127 0.360 0.796 18.8 9.8 ?
4 0.134 0.481 0.234 20.8 0.0 ?
5 0.350 0.616 0.958 10.2 8.7 ?
6 0.466 0.068 0.718 36.9 9.5 ?
7 0.534 -0.068 0.282 36.9 9.5 ?
8 0.650 0.384 0.042 10.2 8.5 ?
9 0.866 0.519 0.766 20.8 0.0 ?
10 0.873 0.640 0.204 18.8 9.8 ?
