# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y2Mn2
_database_code_depnum_ccdc_archive 'CCDC 1976494'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4303(7)
_cell_length_b                   14.3375(7)
_cell_length_c                   14.5024(7)
_cell_angle_alpha                98.091(4)
_cell_angle_beta                 99.318(4)
_cell_angle_gamma                98.508(4)
_cell_volume                     2886.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9023
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.49
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.859
_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_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
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

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5256
_reflns_number_total             9309
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.0918
_refine_ls_restrained_S_all      1.042
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd2Mn2
_database_code_depnum_ccdc_archive 'CCDC 1976495'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H18 Gd Mn N5 O11, C18 H17 Gd Mn N5 O11, 2(Cl O4), 3(O)'
_chemical_formula_sum            'C36 H50 Cl2 Gd2 Mn2 N10 O33'
_chemical_formula_weight         1646.14
_chemical_melting_point          ?
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'
Gd Gd -8.8380 11.9157 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4122(6)
_cell_length_b                   14.3812(6)
_cell_length_c                   14.5701(7)
_cell_angle_alpha                98.204(4)
_cell_angle_beta                 99.148(4)
_cell_angle_gamma                98.362(3)
_cell_volume                     2906.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.73
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    19.726
_exptl_absorpt_correction_T_max  0.7121
_exptl_absorpt_correction_T_min  0.1140
_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_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.1539
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24441
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        63.991
_diffrn_reflns_theta_max         63.991
_diffrn_reflns_theta_min         3.153
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4673
_reflns_number_total             9414
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.922
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9414
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.1121
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1737P)²+37.4060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2685
_refine_ls_wR_factor_ref         0.3459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl05-O21 = Cl05-O22 = Cl05-O20 = Cl05-O19
 1.5 with sigma of 0.02
 O20-O19
 2 with sigma of 0.02
 O24-O23 \\sim O26-O25
 with sigma of 0.02
 O21-O19 \\sim O20-O22
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl06 \\sim O23 \\sim O24 \\sim O25 \\sim O26: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
Cl05 \\sim O19 \\sim O20 \\sim O21 \\sim O22: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008
O10 \\sim N6 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7 \\sim N2 \\sim C12 \\sim O2: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C16 \\sim C15 \\sim C14 \\sim C13 \\sim N3 \\sim C17 \\sim C18 \\sim O3: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C35 \\sim C36 \\sim N8 \\sim O12 \\sim C34 \\sim C33 \\sim C32 \\sim C31:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C25 \\sim C29 \\sim N7 \\sim O11 \\sim C30 \\sim C28 \\sim C26 \\sim C27:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O17 \\sim O18 \\sim N10 \\sim O16: 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
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.88801(9) 0.27131(9) 0.95831(9) 0.0405(4) Uani 1 1 d . . . . .
Mn1 Mn 0.9083(2) 0.0369(2) 0.9509(2) 0.0356(8) Uani 1 1 d . . . . .
O1 O 0.9045(9) 0.1450(10) 1.0432(10) 0.038(3) Uani 1 1 d . . . . .
O1W O 0.9362(12) 0.3228(12) 0.8220(12) 0.059(5) Uani 1 1 d . . . . .
O2 O 0.9368(9) -0.0479(11) 1.0319(11) 0.046(3) Uani 1 1 d . U . . .
O2W O 0.8113(13) 0.4050(13) 0.9630(15) 0.069(5) Uani 1 1 d . . . . .
O3 O 0.8922(10) 0.1229(11) 0.8681(11) 0.046(3) Uani 1 1 d . U . . .
O4 O 1.0604(12) 0.2733(13) 1.0061(15) 0.070(4) Uani 1 1 d . U . . .
O5 O 1.1666(13) 0.3980(14) 1.0608(17) 0.080(4) Uani 1 1 d . U . . .
O6 O 1.0219(12) 0.4103(13) 1.0168(15) 0.074(4) Uani 1 1 d . U . . .
O7 O 0.7287(11) 0.2245(11) 0.8359(11) 0.046(4) Uani 1 1 d . . . . .
O8 O 0.5945(11) 0.1771(16) 0.8788(13) 0.068(6) Uani 1 1 d . . . . .
O9 O 0.7286(11) 0.2143(12) 0.9826(11) 0.048(4) Uani 1 1 d . . . . .
N1 N 0.8966(15) 0.3170(16) 1.1337(15) 0.060(6) Uani 1 1 d . . . . .
N2 N 0.7639(12) -0.0335(14) 0.9650(14) 0.047(3) Uani 1 1 d . U . . .
N3 N 0.8880(13) -0.0578(14) 0.8232(14) 0.048(3) Uani 1 1 d . U . . .
N4 N 1.0882(16) 0.3665(17) 1.0297(19) 0.073(3) Uani 1 1 d . U . . .
N5 N 0.6813(14) 0.2051(15) 0.8995(17) 0.052(5) Uani 1 1 d . . . . .
C1 C 0.899(2) 0.4054(19) 1.178(2) 0.069(8) Uani 1 1 d . . . . .
H1 H 0.9098 0.4555 1.1440 0.083 Uiso 1 1 calc R . . . .
C2 C 0.888(2) 0.429(2) 1.270(2) 0.067(8) Uani 1 1 d . . . . .
H2 H 0.8863 0.4917 1.2964 0.080 Uiso 1 1 calc R . . . .
C3 C 0.8800(19) 0.353(2) 1.324(2) 0.066(8) Uani 1 1 d . . . . .
H3 H 0.8762 0.3657 1.3884 0.080 Uiso 1 1 calc R . . . .
C4 C 0.8777(14) 0.260(2) 1.2786(16) 0.050(6) Uani 1 1 d . . . . .
H4 H 0.8719 0.2095 1.3123 0.060 Uiso 1 1 calc R . . . .
C5 C 0.8842(13) 0.2427(17) 1.1800(16) 0.041(5) Uani 1 1 d . . . . .
C6 C 0.8799(15) 0.1441(17) 1.1331(17) 0.045(6) Uani 1 1 d . . . . .
H6A H 0.9242 0.1129 1.1713 0.053 Uiso 1 1 calc R . . . .
H6B H 0.8153 0.1081 1.1266 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6758(14) -0.0223(18) 0.9221(18) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.6708 0.0149 0.8740 0.059 Uiso 1 1 calc R . . . .
C8 C 0.5938(16) -0.0650(18) 0.9482(19) 0.052(3) Uani 1 1 d . U . . .
H8 H 0.5332 -0.0602 0.9161 0.062 Uiso 1 1 calc R . . . .
C9 C 0.6027(15) -0.1126(18) 1.0191(18) 0.051(3) Uani 1 1 d . U . . .
H9 H 0.5473 -0.1361 1.0408 0.061 Uiso 1 1 calc R . . . .
C10 C 0.6916(14) -0.1301(18) 1.0644(19) 0.050(3) Uani 1 1 d . U . . .
H10 H 0.6969 -0.1686 1.1113 0.059 Uiso 1 1 calc R . . . .
C11 C 0.7686(14) -0.0864(18) 1.0341(18) 0.047(2) Uani 1 1 d . U . . .
C12 C 0.8678(14) -0.0930(18) 1.0818(18) 0.046(3) Uani 1 1 d . U . . .
H12A H 0.8796 -0.0610 1.1476 0.056 Uiso 1 1 calc R . . . .
H12B H 0.8740 -0.1601 1.0811 0.056 Uiso 1 1 calc R . . . .
C13 C 0.8813(16) -0.1502(18) 0.8156(18) 0.049(3) Uani 1 1 d . U . . .
H13 H 0.8855 -0.1788 0.8699 0.059 Uiso 1 1 calc R . . . .
C14 C 0.8678(16) -0.2066(19) 0.7260(18) 0.051(3) Uani 1 1 d . U . . .
H14 H 0.8640 -0.2730 0.7210 0.061 Uiso 1 1 calc R . . . .
C15 C 0.8604(16) -0.1686(18) 0.6499(19) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.8516 -0.2073 0.5904 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8661(16) -0.0646(18) 0.6573(18) 0.051(3) Uani 1 1 d . U . . .
H16 H 0.8603 -0.0346 0.6039 0.061 Uiso 1 1 calc R . . . .
C17 C 0.8804(16) -0.0138(18) 0.7483(18) 0.048(2) Uani 1 1 d . U . . .
C18 C 0.8916(17) 0.0933(18) 0.7684(17) 0.047(3) Uani 1 1 d . U . . .
H18A H 0.9515 0.1221 0.7521 0.057 Uiso 1 1 calc R . . . .
H18B H 0.8388 0.1145 0.7304 0.057 Uiso 1 1 calc R . . . .
Gd2 Gd 0.63311(9) 0.23826(10) 0.53053(9) 0.0420(4) Uani 1 1 d . . . . .
Mn2 Mn 0.5992(2) 0.4701(3) 0.5420(2) 0.0398(8) Uani 1 1 d . . . . .
O3W O 0.5884(12) 0.1825(12) 0.6672(11) 0.056(4) Uani 1 1 d . . . . .
O4W O 0.7129(14) 0.1047(13) 0.5277(14) 0.068(5) Uani 1 1 d . . . . .
O10 O 0.6053(9) 0.3656(11) 0.4483(11) 0.043(3) Uani 1 1 d . U . . .
O11 O 0.5541(9) 0.5537(11) 0.4634(11) 0.043(3) Uani 1 1 d . U . . .
O12 O 0.6262(10) 0.3853(11) 0.6258(11) 0.046(3) Uani 1 1 d . U . . .
O13 O 0.7920(11) 0.3145(14) 0.5142(12) 0.055(4) Uani 1 1 d . . . . .
O14 O 0.9188(13) 0.3616(19) 0.6195(15) 0.087(7) Uani 1 1 d . . . . .
O15 O 0.7895(11) 0.2889(13) 0.6541(12) 0.051(4) Uani 1 1 d . . . . .
O16 O 0.5123(13) 0.0912(13) 0.4611(15) 0.069(3) Uani 1 1 d . U . . .
O17 O 0.3596(13) 0.0822(15) 0.4406(17) 0.080(4) Uani 1 1 d . U . . .
O18 O 0.4574(12) 0.2182(13) 0.4892(15) 0.067(3) Uani 1 1 d . U . . .
N6 N 0.6302(12) 0.2025(15) 0.3539(14) 0.049(3) Uani 1 1 d . U . . .
N7 N 0.7362(12) 0.5522(14) 0.5129(15) 0.048(3) Uani 1 1 d . U . . .
N8 N 0.6156(12) 0.5608(14) 0.6674(14) 0.047(3) Uani 1 1 d . U . . .
N9 N 0.8371(13) 0.3204(15) 0.5945(14) 0.046(5) Uani 1 1 d . . . . .
N10 N 0.4406(17) 0.1325(18) 0.4667(19) 0.069(3) Uani 1 1 d . U . . .
C19 C 0.6361(15) 0.1128(19) 0.3075(18) 0.051(3) Uani 1 1 d . U . . .
H19 H 0.6361 0.0614 0.3408 0.061 Uiso 1 1 calc R . . . .
C20 C 0.6416(15) 0.099(2) 0.2172(18) 0.051(3) Uani 1 1 d . U . . .
H20 H 0.6495 0.0387 0.1878 0.061 Uiso 1 1 calc R . . . .
C21 C 0.6363(15) 0.1686(19) 0.1675(18) 0.049(3) Uani 1 1 d . U . . .
H21 H 0.6372 0.1566 0.1026 0.059 Uiso 1 1 calc R . . . .
C22 C 0.6294(15) 0.2577(19) 0.2095(17) 0.048(3) Uani 1 1 d . U . . .
H22 H 0.6255 0.3073 0.1741 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6281(15) 0.2736(18) 0.3052(17) 0.047(2) Uani 1 1 d . U . . .
C24 C 0.6260(15) 0.3672(17) 0.3575(16) 0.044(3) Uani 1 1 d . U . . .
H24A H 0.6881 0.4078 0.3629 0.053 Uiso 1 1 calc R . . . .
H24B H 0.5780 0.3963 0.3215 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8295(15) 0.5533(18) 0.5448(19) 0.050(3) Uani 1 1 d . U . . .
H25 H 0.8455 0.5204 0.5948 0.060 Uiso 1 1 calc R . . . .
C26 C 0.9026(15) 0.5988(18) 0.5094(18) 0.051(3) Uani 1 1 d . U . . .
H26 H 0.9663 0.5930 0.5302 0.061 Uiso 1 1 calc R . . . .
C27 C 0.8784(15) 0.6540(18) 0.4415(18) 0.051(3) Uani 1 1 d . U . . .
H27 H 0.9274 0.6921 0.4214 0.061 Uiso 1 1 calc R . . . .
C28 C 0.7850(14) 0.6545(17) 0.4028(18) 0.049(3) Uani 1 1 d . U . . .
H28 H 0.7677 0.6855 0.3516 0.059 Uiso 1 1 calc R . . . .
C29 C 0.7170(14) 0.6042(17) 0.4467(18) 0.047(2) Uani 1 1 d . U . . .
C30 C 0.6130(14) 0.6060(18) 0.4087(17) 0.045(3) Uani 1 1 d . U . . .
H30A H 0.6019 0.6721 0.4139 0.054 Uiso 1 1 calc R . . . .
H30B H 0.5965 0.5765 0.3420 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6166(15) 0.6596(18) 0.6781(18) 0.048(3) Uani 1 1 d . U . . .
H31 H 0.6125 0.6892 0.6245 0.058 Uiso 1 1 calc R . . . .
C32 C 0.6232(15) 0.7125(19) 0.7633(18) 0.051(3) Uani 1 1 d . U . . .
H32 H 0.6256 0.7788 0.7709 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6265(15) 0.6629(19) 0.8426(19) 0.052(3) Uani 1 1 d . U . . .
H33 H 0.6264 0.6960 0.9030 0.063 Uiso 1 1 calc R . . . .
C34 C 0.6296(15) 0.5720(19) 0.8302(18) 0.051(3) Uani 1 1 d . U . . .
H34 H 0.6353 0.5417 0.8834 0.061 Uiso 1 1 calc R . . . .
C35 C 0.6250(15) 0.5181(18) 0.7426(17) 0.047(2) Uani 1 1 d . U . . .
C36 C 0.6269(15) 0.4145(18) 0.7197(17) 0.047(3) Uani 1 1 d . U . . .
H36 H 0.6284 0.3735 0.7645 0.057 Uiso 1 1 calc R . . . .
Cl05 Cl 0.8560(7) -0.0868(9) 0.3526(7) 0.115(3) Uani 1 1 d D U . . .
O19 O 0.9296(15) -0.1479(18) 0.354(2) 0.132(5) Uani 1 1 d D U . . .
O20 O 0.8096(16) -0.158(2) 0.2637(14) 0.130(5) Uani 1 1 d D U . . .
O21 O 0.8882(19) 0.0099(15) 0.339(2) 0.127(5) Uani 1 1 d D U . . .
O22 O 0.7908(18) -0.084(2) 0.4199(17) 0.124(5) Uani 1 1 d D U . . .
Cl06 Cl 0.3845(9) 0.3780(9) 0.8668(9) 0.126(3) Uani 1 1 d . U . . .
O23 O 0.462(2) 0.335(2) 0.931(2) 0.139(5) Uani 1 1 d D U . . .
O24 O 0.348(2) 0.311(3) 0.792(2) 0.138(5) Uani 1 1 d D U . . .
O25 O 0.419(2) 0.467(2) 0.845(2) 0.136(5) Uani 1 1 d D U . . .
O26 O 0.302(2) 0.388(2) 0.916(2) 0.129(5) Uani 1 1 d D U . . .
O5W O 1.1180(14) 0.3313(19) 0.7983(15) 0.093(7) Uani 1 1 d . . . . .
O7W O 0.4111(16) 0.1491(19) 0.695(2) 0.106(8) Uani 1 1 d . . . . .
O6W O 0.639(2) 0.401(2) 1.009(2) 0.125(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 Mn1 3.414(4) . ?
Gd1 O1 2.358(14) . ?
Gd1 O1W 2.385(16) . ?
Gd1 O2W 2.351(19) . ?
Gd1 O3 2.355(16) . ?
Gd1 O4 2.466(17) . ?
Gd1 O6 2.513(17) . ?
Gd1 O7 2.610(16) . ?
Gd1 O9 2.423(15) . ?
Gd1 N1 2.52(2) . ?
Gd1 N4 2.96(2) . ?
Gd1 N5 2.94(2) . ?
Mn1 Mn1 3.194(6) 2_757 ?
Mn1 O1 1.918(15) . ?
Mn1 O2 2.186(13) 2_757 ?
Mn1 O2 1.857(16) . ?
Mn1 O3 1.860(16) . ?
Mn1 N2 2.231(17) . ?
Mn1 N3 2.10(2) . ?
O1 C6 1.41(3) . ?
O2 Mn1 2.186(13) 2_757 ?
O2 C12 1.46(3) . ?
O3 C18 1.45(3) . ?
O4 N4 1.32(3) . ?
O5 N4 1.15(3) . ?
O6 N4 1.22(3) . ?
O7 N5 1.27(2) . ?
O8 N5 1.23(3) . ?
O9 N5 1.27(3) . ?
N1 C1 1.33(3) . ?
N1 C5 1.35(3) . ?
N2 C7 1.37(3) . ?
N2 C11 1.35(3) . ?
N3 C13 1.31(3) . ?
N3 C17 1.34(3) . ?
C1 C2 1.37(4) . ?
C2 C3 1.43(4) . ?
C3 C4 1.39(4) . ?
C4 C5 1.44(3) . ?
C5 C6 1.47(3) . ?
C7 C8 1.38(3) . ?
C8 C9 1.32(4) . ?
C9 C10 1.42(3) . ?
C10 C11 1.36(3) . ?
C11 C12 1.51(3) . ?
C13 C14 1.40(4) . ?
C14 C15 1.30(3) . ?
C15 C16 1.47(4) . ?
C16 C17 1.39(3) . ?
C17 C18 1.51(3) . ?
Gd2 Mn2 3.424(4) . ?
Gd2 O3W 2.395(16) . ?
Gd2 O4W 2.377(18) . ?
Gd2 O10 2.374(15) . ?
Gd2 O12 2.383(15) . ?
Gd2 O13 2.454(15) . ?
Gd2 O15 2.590(15) . ?
Gd2 O16 2.507(19) . ?
Gd2 O18 2.472(17) . ?
Gd2 N6 2.54(2) . ?
Gd2 N9 2.952(19) . ?
Gd2 N10 2.90(2) . ?
Mn2 Mn2 3.212(6) 2_666 ?
Mn2 O10 1.903(16) . ?
Mn2 O11 1.886(16) . ?
Mn2 O11 2.174(13) 2_666 ?
Mn2 O12 1.882(16) . ?
Mn2 N7 2.280(18) . ?
Mn2 N8 2.05(2) . ?
O10 C24 1.40(3) . ?
O11 Mn2 2.174(13) 2_666 ?
O11 C30 1.46(3) . ?
O12 C36 1.37(3) . ?
O13 N9 1.23(2) . ?
O14 N9 1.21(3) . ?
O15 N9 1.28(2) . ?
O16 N10 1.27(3) . ?
O17 N10 1.25(3) . ?
O18 N10 1.21(3) . ?
N6 C19 1.39(3) . ?
N6 C23 1.33(3) . ?
N7 C25 1.35(3) . ?
N7 C29 1.32(3) . ?
N8 C31 1.40(3) . ?
N8 C35 1.33(3) . ?
C19 C20 1.32(3) . ?
C20 C21 1.32(4) . ?
C21 C22 1.36(3) . ?
C22 C23 1.38(3) . ?
C23 C24 1.46(3) . ?
C25 C26 1.37(3) . ?
C26 C27 1.39(4) . ?
C27 C28 1.38(3) . ?
C28 C29 1.42(3) . ?
C29 C30 1.52(3) . ?
C31 C32 1.34(3) . ?
C32 C33 1.44(4) . ?
C33 C34 1.30(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.48(3) . ?
Cl05 O19 1.471(17) . ?
Cl05 O20 1.523(17) . ?
Cl05 O21 1.455(17) . ?
Cl05 O22 1.462(16) . ?
Cl06 O23 1.60(4) . ?
Cl06 O24 1.33(3) . ?
Cl06 O25 1.40(3) . ?
Cl06 O26 1.49(3) . ?

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
O1 Gd1 Mn1 32.8(4) . . ?
O1 Gd1 O1W 138.1(6) . . ?
O1 Gd1 O4 72.8(5) . . ?
O1 Gd1 O6 112.0(6) . . ?
O1 Gd1 O7 108.3(5) . . ?
O1 Gd1 O9 75.0(5) . . ?
O1 Gd1 N1 65.9(6) . . ?
O1 Gd1 N4 93.1(6) . . ?
O1 Gd1 N5 91.9(5) . . ?
O1W Gd1 Mn1 108.7(5) . . ?
O1W Gd1 O4 82.8(6) . . ?
O1W Gd1 O6 73.4(7) . . ?
O1W Gd1 O7 78.6(5) . . ?
O1W Gd1 O9 128.7(6) . . ?
O1W Gd1 N1 144.6(7) . . ?
O1W Gd1 N4 77.1(7) . . ?
O1W Gd1 N5 103.9(6) . . ?
O2W Gd1 Mn1 157.1(4) . . ?
O2W Gd1 O1 138.3(6) . . ?
O2W Gd1 O1W 83.6(7) . . ?
O2W Gd1 O3 143.8(6) . . ?
O2W Gd1 O4 126.3(6) . . ?
O2W Gd1 O6 76.1(6) . . ?
O2W Gd1 O7 72.3(6) . . ?
O2W Gd1 O9 74.8(6) . . ?
O2W Gd1 N1 79.2(7) . . ?
O2W Gd1 N4 100.1(7) . . ?
O2W Gd1 N5 71.4(6) . . ?
O3 Gd1 Mn1 31.3(4) . . ?
O3 Gd1 O1 64.0(5) . . ?
O3 Gd1 O1W 80.0(6) . . ?
O3 Gd1 O4 83.3(6) . . ?
O3 Gd1 O6 128.2(6) . . ?
O3 Gd1 O7 73.0(5) . . ?
O3 Gd1 O9 90.9(5) . . ?
O3 Gd1 N1 129.9(6) . . ?
O3 Gd1 N4 107.2(6) . . ?
O3 Gd1 N5 81.6(6) . . ?
O4 Gd1 Mn1 75.4(4) . . ?
O4 Gd1 O6 50.2(6) . . ?
O4 Gd1 O7 151.9(6) . . ?
O4 Gd1 N1 82.9(7) . . ?
O4 Gd1 N4 26.2(6) . . ?
O4 Gd1 N5 162.2(6) . . ?
O6 Gd1 Mn1 125.4(4) . . ?
O6 Gd1 O7 139.6(6) . . ?
O6 Gd1 N1 72.6(8) . . ?
O6 Gd1 N4 24.1(6) . . ?
O6 Gd1 N5 147.4(6) . . ?
O7 Gd1 Mn1 90.8(3) . . ?
O7 Gd1 N4 155.2(6) . . ?
O7 Gd1 N5 25.7(5) . . ?
O9 Gd1 Mn1 82.6(4) . . ?
O9 Gd1 O4 146.6(6) . . ?
O9 Gd1 O6 140.1(7) . . ?
O9 Gd1 O7 50.8(5) . . ?
O9 Gd1 N1 75.7(6) . . ?
O9 Gd1 N4 151.6(7) . . ?
O9 Gd1 N5 25.1(5) . . ?
N1 Gd1 Mn1 98.7(5) . . ?
N1 Gd1 O7 123.9(6) . . ?
N1 Gd1 N4 75.8(8) . . ?
N1 Gd1 N5 99.5(7) . . ?
N4 Gd1 Mn1 101.4(5) . . ?
N5 Gd1 Mn1 86.7(4) . . ?
N5 Gd1 N4 171.1(7) . . ?
Mn1 Mn1 Gd1 124.56(15) 2_757 . ?
O1 Mn1 Gd1 41.7(4) . . ?
O1 Mn1 Mn1 100.8(4) . 2_757 ?
O1 Mn1 O2 98.3(6) . 2_757 ?
O1 Mn1 N2 91.7(7) . . ?
O1 Mn1 N3 162.2(7) . . ?
O2 Mn1 Gd1 140.0(5) . . ?
O2 Mn1 Gd1 100.2(4) 2_757 . ?
O2 Mn1 Mn1 34.3(4) 2_757 2_757 ?
O2 Mn1 Mn1 41.6(4) . 2_757 ?
O2 Mn1 O1 98.7(7) . . ?
O2 Mn1 O2 75.9(6) . 2_757 ?
O2 Mn1 O3 174.3(6) . . ?
O2 Mn1 N2 77.5(7) . . ?
O2 Mn1 N2 152.7(7) 2_757 . ?
O2 Mn1 N3 98.0(8) . . ?
O3 Mn1 Gd1 41.1(5) . . ?
O3 Mn1 Mn1 132.8(5) . 2_757 ?
O3 Mn1 O1 82.8(7) . . ?
O3 Mn1 O2 98.5(6) . 2_757 ?
O3 Mn1 N2 107.9(7) . . ?
O3 Mn1 N3 81.1(7) . . ?
N2 Mn1 Gd1 104.0(5) . . ?
N2 Mn1 Mn1 118.9(5) . 2_757 ?
N3 Mn1 Gd1 122.0(6) . . ?
N3 Mn1 Mn1 95.7(5) . 2_757 ?
N3 Mn1 O2 91.5(7) . 2_757 ?
N3 Mn1 N2 86.1(7) . . ?
Mn1 O1 Gd1 105.5(6) . . ?
C6 O1 Gd1 123.3(13) . . ?
C6 O1 Mn1 127.3(13) . . ?
Mn1 O2 Mn1 104.1(6) . 2_757 ?
C12 O2 Mn1 131.8(13) . 2_757 ?
C12 O2 Mn1 123.1(12) . . ?
Mn1 O3 Gd1 107.6(7) . . ?
C18 O3 Gd1 132.4(13) . . ?
C18 O3 Mn1 119.8(14) . . ?
N4 O4 Gd1 98.4(14) . . ?
N4 O6 Gd1 99.0(15) . . ?
N5 O7 Gd1 91.8(13) . . ?
N5 O9 Gd1 100.9(12) . . ?
C1 N1 Gd1 124.7(19) . . ?
C1 N1 C5 120(2) . . ?
C5 N1 Gd1 114.7(16) . . ?
C7 N2 Mn1 129.9(17) . . ?
C11 N2 Mn1 111.8(13) . . ?
C11 N2 C7 117.9(19) . . ?
C13 N3 Mn1 124.8(17) . . ?
C13 N3 C17 123(2) . . ?
C17 N3 Mn1 112.7(17) . . ?
O4 N4 Gd1 55.5(11) . . ?
O5 N4 Gd1 175.1(19) . . ?
O5 N4 O4 121(2) . . ?
O5 N4 O6 127(2) . . ?
O6 N4 Gd1 56.9(12) . . ?
O6 N4 O4 112(2) . . ?
O7 N5 Gd1 62.5(11) . . ?
O8 N5 Gd1 177.3(17) . . ?
O8 N5 O7 120(2) . . ?
O8 N5 O9 123(2) . . ?
O9 N5 Gd1 54.0(10) . . ?
O9 N5 O7 116.5(18) . . ?
N1 C1 C2 125(3) . . ?
C1 C2 C3 117(3) . . ?
C4 C3 C2 118(2) . . ?
C3 C4 C5 120(2) . . ?
N1 C5 C4 119(2) . . ?
N1 C5 C6 122(2) . . ?
C4 C5 C6 119(2) . . ?
O1 C6 C5 109.4(19) . . ?
N2 C7 C8 121(2) . . ?
C9 C8 C7 118(2) . . ?
C8 C9 C10 123(2) . . ?
C11 C10 C9 114(2) . . ?
N2 C11 C10 125(2) . . ?
N2 C11 C12 115.7(18) . . ?
C10 C11 C12 120(2) . . ?
O2 C12 C11 109.0(19) . . ?
N3 C13 C14 120(2) . . ?
C15 C14 C13 121(3) . . ?
C14 C15 C16 120(2) . . ?
C17 C16 C15 116(2) . . ?
N3 C17 C16 121(2) . . ?
N3 C17 C18 116(2) . . ?
C16 C17 C18 122(2) . . ?
O3 C18 C17 108.5(19) . . ?
O3W Gd2 Mn2 108.0(4) . . ?
O3W Gd2 O13 127.1(6) . . ?
O3W Gd2 O15 77.4(5) . . ?
O3W Gd2 O16 77.2(6) . . ?
O3W Gd2 O18 79.3(6) . . ?
O3W Gd2 N6 147.5(6) . . ?
O3W Gd2 N9 103.1(6) . . ?
O3W Gd2 N10 75.0(7) . . ?
O4W Gd2 Mn2 159.8(5) . . ?
O4W Gd2 O3W 81.5(6) . . ?
O4W Gd2 O12 142.2(6) . . ?
O4W Gd2 O13 80.2(6) . . ?
O4W Gd2 O15 72.9(6) . . ?
O4W Gd2 O16 71.9(6) . . ?
O4W Gd2 O18 121.4(6) . . ?
O4W Gd2 N6 81.6(7) . . ?
O4W Gd2 N9 75.1(6) . . ?
O4W Gd2 N10 97.2(7) . . ?
O10 Gd2 Mn2 32.3(4) . . ?
O10 Gd2 O3W 136.5(6) . . ?
O10 Gd2 O4W 142.0(6) . . ?
O10 Gd2 O12 64.1(5) . . ?
O10 Gd2 O13 75.1(5) . . ?
O10 Gd2 O15 109.8(5) . . ?
O10 Gd2 O16 110.8(6) . . ?
O10 Gd2 O18 75.7(5) . . ?
O10 Gd2 N6 65.0(6) . . ?
O10 Gd2 N9 92.2(5) . . ?
O10 Gd2 N10 94.3(6) . . ?
O12 Gd2 Mn2 31.9(4) . . ?
O12 Gd2 O3W 79.4(6) . . ?
O12 Gd2 O13 85.9(6) . . ?
O12 Gd2 O15 71.4(5) . . ?
O12 Gd2 O16 133.4(6) . . ?
O12 Gd2 O18 86.4(6) . . ?
O12 Gd2 N6 128.9(6) . . ?
O12 Gd2 N9 78.0(5) . . ?
O12 Gd2 N10 108.7(6) . . ?
O13 Gd2 Mn2 79.9(4) . . ?
O13 Gd2 O15 49.8(5) . . ?
O13 Gd2 O16 139.7(6) . . ?
O13 Gd2 O18 150.2(6) . . ?
O13 Gd2 N6 76.6(6) . . ?
O13 Gd2 N9 24.1(5) . . ?
O13 Gd2 N10 156.4(7) . . ?
O15 Gd2 Mn2 91.4(4) . . ?
O15 Gd2 N9 25.7(5) . . ?
O15 Gd2 N10 151.8(6) . . ?
O16 Gd2 Mn2 127.1(4) . . ?
O16 Gd2 O15 139.0(6) . . ?
O16 Gd2 N6 71.2(6) . . ?
O16 Gd2 N9 146.5(6) . . ?
O16 Gd2 N10 25.9(6) . . ?
O18 Gd2 Mn2 78.4(4) . . ?
O18 Gd2 O15 150.3(6) . . ?
O18 Gd2 O16 50.1(6) . . ?
O18 Gd2 N6 86.1(6) . . ?
O18 Gd2 N9 163.4(6) . . ?
O18 Gd2 N10 24.3(6) . . ?
N6 Gd2 Mn2 97.3(5) . . ?
N6 Gd2 O15 123.1(5) . . ?
N6 Gd2 N9 99.1(6) . . ?
N6 Gd2 N10 79.8(7) . . ?
N9 Gd2 Mn2 85.2(4) . . ?
N10 Gd2 Mn2 102.5(5) . . ?
N10 Gd2 N9 172.3(6) . . ?
Mn2 Mn2 Gd2 123.37(16) 2_666 . ?
O10 Mn2 Gd2 41.8(5) . . ?
O10 Mn2 Mn2 101.4(4) . 2_666 ?
O10 Mn2 O11 98.5(6) . 2_666 ?
O10 Mn2 N7 90.4(6) . . ?
O10 Mn2 N8 163.1(7) . . ?
O11 Mn2 Gd2 98.3(4) 2_666 . ?
O11 Mn2 Gd2 140.4(5) . . ?
O11 Mn2 Mn2 34.7(4) 2_666 2_666 ?
O11 Mn2 Mn2 41.0(4) . 2_666 ?
O11 Mn2 O10 99.6(7) . . ?
O11 Mn2 O11 75.6(6) . 2_666 ?
O11 Mn2 N7 77.0(7) . . ?
O11 Mn2 N7 152.3(7) 2_666 . ?
O11 Mn2 N8 96.9(7) . . ?
O12 Mn2 Gd2 41.9(5) . . ?
O12 Mn2 Mn2 130.7(5) . 2_666 ?
O12 Mn2 O10 83.7(7) . . ?
O12 Mn2 O11 96.0(6) . 2_666 ?
O12 Mn2 O11 171.4(6) . . ?
O12 Mn2 N7 111.1(7) . . ?
O12 Mn2 N8 80.5(7) . . ?
N7 Mn2 Gd2 105.7(5) . . ?
N7 Mn2 Mn2 117.8(5) . 2_666 ?
N8 Mn2 Gd2 122.3(6) . . ?
N8 Mn2 Mn2 93.5(5) . 2_666 ?
N8 Mn2 O11 89.1(6) . 2_666 ?
N8 Mn2 N7 89.6(7) . . ?
Mn2 O10 Gd2 105.9(7) . . ?
C24 O10 Gd2 121.8(13) . . ?
C24 O10 Mn2 128.5(14) . . ?
Mn2 O11 Mn2 104.3(6) . 2_666 ?
C30 O11 Mn2 131.2(12) . 2_666 ?
C30 O11 Mn2 123.6(12) . . ?
Mn2 O12 Gd2 106.2(7) . . ?
C36 O12 Gd2 135.1(15) . . ?
C36 O12 Mn2 118.3(15) . . ?
N9 O13 Gd2 101.3(12) . . ?
N9 O15 Gd2 93.1(12) . . ?
N10 O16 Gd2 94.6(15) . . ?
N10 O18 Gd2 98.2(15) . . ?
C19 N6 Gd2 122.6(16) . . ?
C23 N6 Gd2 118.5(16) . . ?
C23 N6 C19 119(2) . . ?
C25 N7 Mn2 133.3(18) . . ?
C29 N7 Mn2 110.7(13) . . ?
C29 N7 C25 116(2) . . ?
C31 N8 Mn2 125.7(16) . . ?
C35 N8 Mn2 114.0(16) . . ?
C35 N8 C31 120(2) . . ?
O13 N9 Gd2 54.6(10) . . ?
O13 N9 O15 115.8(17) . . ?
O14 N9 Gd2 174.4(18) . . ?
O14 N9 O13 123(2) . . ?
O14 N9 O15 121(2) . . ?
O15 N9 Gd2 61.2(10) . . ?
O16 N10 Gd2 59.4(13) . . ?
O17 N10 Gd2 176.2(19) . . ?
O17 N10 O16 117(2) . . ?
O18 N10 Gd2 57.5(13) . . ?
O18 N10 O16 116(2) . . ?
O18 N10 O17 126(2) . . ?
C20 C19 N6 121(3) . . ?
C19 C20 C21 121(3) . . ?
C20 C21 C22 121(2) . . ?
C21 C22 C23 119(2) . . ?
N6 C23 C22 120(2) . . ?
N6 C23 C24 117(2) . . ?
C22 C23 C24 123(2) . . ?
O10 C24 C23 114.0(19) . . ?
N7 C25 C26 125(2) . . ?
C25 C26 C27 117(2) . . ?
C28 C27 C26 122(2) . . ?
C27 C28 C29 114(2) . . ?
N7 C29 C28 126(2) . . ?
N7 C29 C30 118(2) . . ?
C28 C29 C30 116(2) . . ?
O11 C30 C29 108.5(19) . . ?
C32 C31 N8 121(2) . . ?
C31 C32 C33 117(3) . . ?
C34 C33 C32 120(2) . . ?
C33 C34 C35 123(3) . . ?
N8 C35 C34 118(2) . . ?
N8 C35 C36 114(2) . . ?
C34 C35 C36 128(2) . . ?
O12 C36 C35 112(2) . . ?
O19 Cl05 O20 82.3(11) . . ?
O21 Cl05 O19 114.4(14) . . ?
O21 Cl05 O20 115.8(18) . . ?
O21 Cl05 O22 109.1(18) . . ?
O22 Cl05 O19 123.2(19) . . ?
O22 Cl05 O20 109.8(14) . . ?
O24 Cl06 O23 107(2) . . ?
O24 Cl06 O25 114(2) . . ?
O24 Cl06 O26 104.1(19) . . ?
O25 Cl06 O23 114(2) . . ?
O25 Cl06 O26 108(2) . . ?
O26 Cl06 O23 109.3(19) . . ?

_smtbx_masks_special_details     ?
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 -0.071 0.167 0.484 22.7 7.0 ?
2 0.071 0.833 0.516 22.7 8.1 ?
3 0.134 0.470 0.244 26.4 0.0 ?
4 0.390 0.984 0.267 16.8 0.0 ?
5 0.610 0.016 0.733 16.8 0.8 ?
6 0.866 0.530 0.756 26.4 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy2Mn2
_database_code_depnum_ccdc_archive 'CCDC 1976496'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.440
_cell_length_b                   14.334
_cell_length_c                   14.527
_cell_angle_alpha                98.08
_cell_angle_beta                 99.39
_cell_angle_gamma                98.21
_cell_volume                     2894.5
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8503
_cell_measurement_temperature    120
_cell_measurement_theta_max      60.00
_cell_measurement_theta_min      3.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6794
_reflns_number_total             9713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         5.469
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0977
_refine_ls_restrained_S_all      1.051
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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) . . ?

_smtbx_masks_special_details     ?
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 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Y4Mn4
_database_code_depnum_ccdc_archive 'CCDC 1976497'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H60 Mn4 N5 O43 Y4, N O3'
_chemical_formula_sum            'C74 H123 Mn4 N9 O56 Y4'
_chemical_formula_weight         2610.21
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9322(5)
_cell_length_b                   18.8267(6)
_cell_length_c                   19.8169(6)
_cell_angle_alpha                79.398(3)
_cell_angle_beta                 69.241(2)
_cell_angle_gamma                76.963(3)
_cell_volume                     5717.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18438
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.46
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.889
_exptl_absorpt_correction_T_max  0.5297
_exptl_absorpt_correction_T_min  0.1036
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52554
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.921
_diffrn_reflns_theta_min         3.058
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10594
_reflns_number_total             20591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         20591
_refine_ls_number_restraints     691
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.056
_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)+(0.1762P)²+3.7067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2582
_refine_ls_wR_factor_ref         0.3109
_refine_special_details          ?
_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
2. Restrained distances
 C48-C49
 2.5 with sigma of 0.02
 O19-C47 = C46-C47 = C48-C46 = O20-C48 = C49-C46 = C49-C50 = C46-C45
 1.5 with sigma of 0.02
 C49-O20
 3 with sigma of 0.02
 C49-O19
 3 with sigma of 0.02
 C49-C45
 3 with sigma of 0.02
 C48-C47
 2.5 with sigma of 0.02
 C37-C38 = C34-C37 = C34-C36 = O12-C36 = C34-C35 = C33-C34 = O8-C30 = C30-C28 =
  C29-C28 = O7-C29 = C31-C28 = C31-C32 = C44-C43 = C43-C40 = C40-C39 = O16-C41 =
  C42-C40 = O15-C42 = C40-C41
 1.5 with sigma of 0.02
 O11-C35 = O12-C36 = O7-C29
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C26, C25, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O9 \\sim O10 \\sim O11 \\sim O12 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
O5 \\sim O6 \\sim O7 \\sim O8 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31
\\sim C32: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O17 \\sim O18 \\sim O19 \\sim O20 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim
C49 \\sim C50: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
O37 \\sim O38 \\sim O39 \\sim N6: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
O13 \\sim O14 \\sim O15 \\sim O16 \\sim C39 \\sim C41 \\sim C42 \\sim C43 \\sim
C44: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C4 \\sim C3 \\sim C2 \\sim C1 \\sim N1 \\sim C5 \\sim C6 \\sim O1: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
N2 \\sim O2 \\sim C12 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O3 \\sim C18 \\sim C16 \\sim C17 \\sim N3 \\sim C13 \\sim C14 \\sim C15: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O4 \\sim C24 \\sim C23 \\sim N4 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C61 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim O26 \\sim O25 \\sim O28 \\sim
O27 \\sim C62: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C56 \\sim C55 \\sim C53 \\sim C52 \\sim C54 \\sim O24 \\sim O22 \\sim C51 \\sim
O21 \\sim O23: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C68 \\sim C67 \\sim C65 \\sim C64 \\sim C66 \\sim O30 \\sim O32 \\sim C63 \\sim
O31 \\sim O29: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C74 \\sim C73 \\sim O33 \\sim C69 \\sim O34 \\sim C72 \\sim C71 \\sim C70 \\sim
O35 \\sim O36: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
N5 \\sim C25 \\sim C26: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
Uanis(C42) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C71(H71A,H71B), C72(H72A,
 H72B), C73(H73A,H73B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C74(H74A,H74B,
 H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.86580(6) 0.51572(5) 0.83860(5) 0.0402(2) Uani 1 1 d . . . . .
Y2 Y 0.64984(6) 0.65437(6) 0.68415(5) 0.0484(3) Uani 1 1 d . . . . .
Y3 Y 0.71101(7) 0.32816(6) 0.72582(6) 0.0512(3) Uani 1 1 d . . . . .
Y4 Y 0.80779(8) 0.84155(6) 0.79111(6) 0.0592(3) Uani 1 1 d . . . . .
Mn1 Mn 0.67180(11) 0.49458(10) 0.61924(9) 0.0456(4) Uani 1 1 d . . . . .
Mn2 Mn 0.78676(13) 0.35950(11) 0.85767(10) 0.0511(5) Uani 1 1 d . . . . .
Mn3 Mn 0.94257(12) 0.67446(10) 0.81006(10) 0.0488(5) Uani 1 1 d . . . . .
Mn4 Mn 0.63306(14) 0.81155(12) 0.75156(12) 0.0640(6) Uani 1 1 d . . . . .
O1 O 0.8846(5) 0.3882(4) 0.8624(4) 0.0518(16) Uani 1 1 d . U . . .
O1W O 0.6263(8) 0.2390(6) 0.7937(6) 0.093(3) Uani 1 1 d . . . . .
O2 O 0.9334(5) 0.5889(4) 0.8776(4) 0.0479(15) Uani 1 1 d . U . . .
O2W O 0.7662(7) 0.2543(6) 0.6288(7) 0.094(3) Uani 1 1 d . . . . .
O3 O 0.6138(6) 0.7822(5) 0.6727(5) 0.0653(19) Uani 1 1 d . U . . .
O3W O 0.7368(8) 0.9370(6) 0.8656(6) 0.093(3) Uani 1 1 d . . . . .
O4 O 0.5956(5) 0.5852(5) 0.6309(5) 0.0598(18) Uani 1 1 d . U . . .
O4W O 0.9202(9) 0.9115(6) 0.7332(7) 0.109(4) Uani 1 1 d . . . . .
O5 O 0.9640(7) 0.7270(5) 0.8762(5) 0.080(2) Uani 1 1 d . U . . .
O5W O 1.0895(6) 0.6643(5) 0.7562(5) 0.068(2) Uani 1 1 d . . . . .
O6 O 0.8746(8) 0.8333(6) 0.8758(6) 0.087(2) Uani 1 1 d . U . . .
O6W O 0.7183(5) 0.5074(5) 0.4983(4) 0.059(2) Uani 1 1 d . . . . .
O7 O 1.1113(12) 0.7831(10) 0.9813(10) 0.163(4) Uani 1 1 d D U . . .
O7W O 0.4962(9) 0.8564(9) 0.8108(9) 0.141(5) Uani 1 1 d . . . . .
O8 O 0.9698(12) 0.9245(9) 0.9932(9) 0.153(4) Uani 1 1 d D U . . .
O9 O 0.7566(11) 0.9337(6) 0.7175(7) 0.122(3) Uani 1 1 d . U . . .
O10 O 0.6434(11) 0.9090(6) 0.6983(7) 0.118(3) Uani 1 1 d . U . . .
O11 O 0.7576(16) 0.9687(11) 0.5291(12) 0.205(6) Uani 1 1 d D U . . .
O12 O 0.5981(17) 1.0885(11) 0.7405(12) 0.208(6) Uani 1 1 d D U . . .
O13 O 0.5809(5) 0.4476(5) 0.6149(4) 0.0585(18) Uani 1 1 d . U . . .
O14 O 0.5962(5) 0.3421(5) 0.6861(5) 0.0667(19) Uani 1 1 d . U . . .
O15 O 0.4547(10) 0.2614(9) 0.5951(10) 0.149(5) Uani 1 1 d D U . . .
O16 O 0.3817(6) 0.3999(6) 0.5697(6) 0.087(3) Uani 1 1 d D U . . .
O17 O 0.8091(9) 0.2336(5) 0.7554(8) 0.111(3) Uani 1 1 d . U . . .
O18 O 0.8480(9) 0.2592(5) 0.8428(7) 0.110(3) Uani 1 1 d . U . . .
O19 O 0.9465(14) 0.0282(9) 0.7638(14) 0.209(6) Uani 1 1 d D U . . .
O20 O 0.9389(15) 0.0518(10) 0.9115(12) 0.222(6) Uani 1 1 d D U . . .
O21 O 0.8196(4) 0.3872(4) 0.7343(4) 0.0419(14) Uani 1 1 d . U . . .
O22 O 0.8663(4) 0.4899(4) 0.7282(3) 0.0394(14) Uani 1 1 d . U . . .
O23 O 0.7503(5) 0.4049(4) 0.6198(4) 0.0468(15) Uani 1 1 d . U . . .
O24 O 0.7457(4) 0.5521(4) 0.6270(4) 0.0437(15) Uani 1 1 d . U . . .
O25 O 0.7840(5) 0.6774(4) 0.6665(4) 0.0491(15) Uani 1 1 d . U . . .
O26 O 0.7852(5) 0.7796(4) 0.7060(4) 0.0503(16) Uani 1 1 d . U . . .
O27 O 0.9313(5) 0.7598(4) 0.7457(4) 0.0521(16) Uani 1 1 d . U . . .
O28 O 0.9265(5) 0.6123(4) 0.7530(4) 0.0454(15) Uani 1 1 d . U . . .
O29 O 0.6644(6) 0.8303(5) 0.8290(5) 0.0645(19) Uani 1 1 d . U . . .
O30 O 0.6239(5) 0.7132(5) 0.7891(4) 0.0596(18) Uani 1 1 d . U . . .
O31 O 0.7959(5) 0.7198(4) 0.8570(4) 0.0527(16) Uani 1 1 d . U . . .
O32 O 0.7552(5) 0.6136(4) 0.8720(4) 0.0505(16) Uani 1 1 d . U . . .
O33 O 0.6267(5) 0.5607(5) 0.7775(4) 0.0513(16) Uani 1 1 d . U . . .
O34 O 0.6359(5) 0.4519(5) 0.7425(4) 0.0528(16) Uani 1 1 d . U . . .
O35 O 0.6865(5) 0.3418(5) 0.8457(4) 0.0555(17) Uani 1 1 d . U . . .
O36 O 0.7420(5) 0.4586(4) 0.8730(4) 0.0496(16) Uani 1 1 d . U . . .
N1 N 1.0203(6) 0.4495(6) 0.7951(5) 0.0537(17) Uani 1 1 d . U . . .
N2 N 0.8491(6) 0.4901(6) 0.9728(5) 0.0531(17) Uani 1 1 d . U . . .
N3 N 0.6814(7) 0.7167(6) 0.5552(6) 0.0630(18) Uani 1 1 d . U . . .
N4 N 0.4861(7) 0.6772(7) 0.7207(7) 0.076(2) Uani 1 1 d . U . . .
N5 N 0.7381(13) 0.3127(10) 0.9752(7) 0.125(4) Uani 1 1 d . U . . .
C1 C 1.0853(7) 0.4802(7) 0.7490(7) 0.0565(19) Uani 1 1 d . U . . .
H1 H 1.0747 0.5302 0.7340 0.068 Uiso 1 1 calc R . . . .
C2 C 1.1686(8) 0.4420(8) 0.7216(8) 0.064(2) Uani 1 1 d . U . . .
H2 H 1.2131 0.4655 0.6904 0.077 Uiso 1 1 calc R . . . .
C3 C 1.1816(9) 0.3681(8) 0.7430(8) 0.066(2) Uani 1 1 d . U . . .
H3 H 1.2361 0.3404 0.7257 0.080 Uiso 1 1 calc R . . . .
C4 C 1.1182(8) 0.3356(8) 0.7879(7) 0.062(2) Uani 1 1 d . U . . .
H4 H 1.1275 0.2852 0.8014 0.075 Uiso 1 1 calc R . . . .
C5 C 1.0373(8) 0.3774(7) 0.8147(7) 0.0551(17) Uani 1 1 d . U . . .
C6 C 0.9616(8) 0.3432(7) 0.8674(7) 0.0554(18) Uani 1 1 d . U . . .
H6A H 0.9652 0.2946 0.8556 0.066 Uiso 1 1 calc R . . . .
H6B H 0.9628 0.3386 0.9166 0.066 Uiso 1 1 calc R . . . .
C7 C 0.8112(8) 0.4364(7) 1.0161(6) 0.0548(19) Uani 1 1 d . U . . .
H7 H 0.7870 0.4086 0.9971 0.066 Uiso 1 1 calc R . . . .
C8 C 0.8060(8) 0.4196(8) 1.0894(6) 0.060(2) Uani 1 1 d . U . . .
H8 H 0.7815 0.3797 1.1172 0.072 Uiso 1 1 calc R . . . .
C9 C 0.8364(8) 0.4610(8) 1.1193(7) 0.061(2) Uani 1 1 d . U . . .
H9 H 0.8319 0.4523 1.1682 0.074 Uiso 1 1 calc R . . . .
C10 C 0.8766(8) 0.5198(8) 1.0717(6) 0.0596(19) Uani 1 1 d . U . . .
H10 H 0.8999 0.5499 1.0890 0.071 Uiso 1 1 calc R . . . .
C11 C 0.8799(8) 0.5303(7) 1.0028(6) 0.0540(16) Uani 1 1 d . U . . .
C12 C 0.9164(8) 0.5946(7) 0.9525(6) 0.0516(17) Uani 1 1 d . U . . .
H12A H 0.8762 0.6395 0.9654 0.062 Uiso 1 1 calc R . . . .
H12B H 0.9692 0.5979 0.9595 0.062 Uiso 1 1 calc R . . . .
C13 C 0.7288(8) 0.6815(8) 0.4961(7) 0.063(2) Uani 1 1 d . U . . .
H13 H 0.7474 0.6310 0.5015 0.075 Uiso 1 1 calc R . . . .
C14 C 0.7500(9) 0.7212(8) 0.4262(8) 0.066(2) Uani 1 1 d . U . . .
H14 H 0.7821 0.6974 0.3853 0.080 Uiso 1 1 calc R . . . .
C15 C 0.7227(9) 0.7943(8) 0.4201(8) 0.072(2) Uani 1 1 d . U . . .
H15 H 0.7399 0.8209 0.3745 0.087 Uiso 1 1 calc R . . . .
C16 C 0.6720(10) 0.8308(9) 0.4767(8) 0.075(2) Uani 1 1 d . U . . .
H16 H 0.6502 0.8806 0.4706 0.089 Uiso 1 1 calc R . . . .
C17 C 0.6534(9) 0.7906(8) 0.5450(8) 0.0686(19) Uani 1 1 d . U . . .
C18 C 0.5978(9) 0.8240(8) 0.6134(7) 0.070(2) Uani 1 1 d . U . . .
H18A H 0.6088 0.8730 0.6104 0.084 Uiso 1 1 calc R . . . .
H18B H 0.5379 0.8278 0.6184 0.084 Uiso 1 1 calc R . . . .
C19 C 0.4332(9) 0.7179(9) 0.7739(9) 0.085(2) Uani 1 1 d . U . . .
H19 H 0.4569 0.7353 0.8020 0.102 Uiso 1 1 calc R . . . .
C20 C 0.3466(9) 0.7346(10) 0.7883(9) 0.090(3) Uani 1 1 d . U . . .
H20 H 0.3123 0.7657 0.8231 0.108 Uiso 1 1 calc R . . . .
C21 C 0.3096(10) 0.7029(10) 0.7480(9) 0.088(3) Uani 1 1 d . U . . .
H21 H 0.2505 0.7104 0.7580 0.106 Uiso 1 1 calc R . . . .
C22 C 0.3645(9) 0.6613(9) 0.6946(9) 0.083(2) Uani 1 1 d . U . . .
H22 H 0.3438 0.6394 0.6674 0.099 Uiso 1 1 calc R . . . .
C23 C 0.4516(8) 0.6527(9) 0.6821(8) 0.075(2) Uani 1 1 d . U . . .
C24 C 0.5149(8) 0.6037(9) 0.6223(8) 0.068(2) Uani 1 1 d . U . . .
H24A H 0.4927 0.5594 0.6260 0.081 Uiso 1 1 calc R . . . .
H24B H 0.5197 0.6302 0.5746 0.081 Uiso 1 1 calc R . . . .
C25 C 0.7135(17) 0.2714(14) 1.0167(9) 0.135(4) Uani 1 1 d . U . . .
C26 C 0.6411(18) 0.2399(15) 1.0303(11) 0.146(5) Uani 1 1 d . U . . .
C27 C 0.9361(12) 0.7883(10) 0.8962(9) 0.090(2) Uani 1 1 d . U . . .
C28 C 0.9703(12) 0.8136(9) 0.9461(9) 0.108(2) Uani 1 1 d D U . . .
C29 C 1.0630(12) 0.7781(11) 0.9331(11) 0.114(3) Uani 1 1 d D U . . .
C30 C 0.9551(16) 0.8962(10) 0.9347(11) 0.120(3) Uani 1 1 d D U . . .
C31 C 0.9173(13) 0.7885(12) 1.0246(10) 0.117(3) Uani 1 1 d D U . . .
C32 C 0.8218(14) 0.7935(13) 1.0503(12) 0.129(5) Uani 1 1 d D U . . .
C33 C 0.6934(19) 0.9497(10) 0.6921(12) 0.129(3) Uani 1 1 d D U . . .
C34 C 0.6820(17) 1.0244(11) 0.6489(12) 0.155(3) Uani 1 1 d D U . . .
C35 C 0.701(2) 1.0213(13) 0.5692(12) 0.169(4) Uani 1 1 d D U . . .
C36 C 0.5869(18) 1.0589(14) 0.6802(14) 0.170(4) Uani 1 1 d D U . . .
C37 C 0.7444(19) 1.0673(12) 0.6523(14) 0.160(4) Uani 1 1 d D U . . .
C38 C 0.757(2) 1.1324(12) 0.5968(14) 0.163(6) Uani 1 1 d D U . . .
C39 C 0.5590(8) 0.3851(8) 0.6464(7) 0.063(2) Uani 1 1 d D U . . .
C40 C 0.4871(7) 0.3625(7) 0.6323(6) 0.064(4) Uani 1 1 d D . . . .
C41 C 0.4600(9) 0.4166(9) 0.5761(9) 0.085(3) Uani 1 1 d D U . . .
C42 C 0.5219(13) 0.2882(11) 0.6101(15) 0.139(5) Uani 1 1 d D U . . .
C43 C 0.4136(11) 0.3648(12) 0.7082(10) 0.122(5) Uani 1 1 d D U . . .
C44 C 0.3714(13) 0.4388(12) 0.7362(13) 0.128(5) Uani 1 1 d D U . . .
C45 C 0.8472(13) 0.2163(9) 0.8023(13) 0.122(3) Uani 1 1 d D U . . .
C46 C 0.9179(13) 0.1426(10) 0.8028(12) 0.156(3) Uani 1 1 d D U . . .
C47 C 0.8750(17) 0.0918(12) 0.7799(15) 0.170(4) Uani 1 1 d D U . . .
C48 C 0.8949(15) 0.1243(11) 0.8877(11) 0.173(4) Uani 1 1 d D U . . .
C49 C 1.0209(12) 0.1471(10) 0.7826(12) 0.167(4) Uani 1 1 d D U . . .
C50 C 1.053(2) 0.1920(14) 0.7148(14) 0.185(6) Uani 1 1 d D U . . .
C51 C 0.8497(7) 0.4433(6) 0.7002(5) 0.0408(15) Uani 1 1 d . U . . .
C52 C 0.8724(6) 0.4557(6) 0.6172(5) 0.0416(14) Uani 1 1 d . U . . .
C53 C 0.8391(7) 0.4014(6) 0.5897(6) 0.0451(16) Uani 1 1 d . U . . .
H53A H 0.8544 0.4113 0.5372 0.054 Uiso 1 1 calc R . . . .
H53B H 0.8672 0.3520 0.6010 0.054 Uiso 1 1 calc R . . . .
C54 C 0.8376(6) 0.5338(6) 0.5921(6) 0.0418(16) Uani 1 1 d . U . . .
H54A H 0.8657 0.5675 0.6032 0.050 Uiso 1 1 calc R . . . .
H54B H 0.8504 0.5394 0.5398 0.050 Uiso 1 1 calc R . . . .
C55 C 0.9732(6) 0.4440(6) 0.5841(6) 0.0454(18) Uani 1 1 d . U . . .
H55A H 0.9899 0.4412 0.5324 0.054 Uiso 1 1 calc R . . . .
H55B H 0.9927 0.4862 0.5903 0.054 Uiso 1 1 calc R . . . .
C56 C 1.0178(7) 0.3747(7) 0.6187(6) 0.050(2) Uani 1 1 d . U . . .
H56A H 1.0782 0.3674 0.5926 0.075 Uiso 1 1 calc GR . . . .
H56B H 0.9949 0.3331 0.6168 0.075 Uiso 1 1 calc GR . . . .
H56C H 1.0082 0.3799 0.6684 0.075 Uiso 1 1 calc GR . . . .
C57 C 0.8222(8) 0.7217(6) 0.6768(6) 0.0483(16) Uani 1 1 d . U . . .
C58 C 0.9221(8) 0.7034(6) 0.6469(6) 0.0495(15) Uani 1 1 d . U . . .
C59 C 0.9542(7) 0.6280(6) 0.6764(6) 0.0445(16) Uani 1 1 d . U . . .
H59A H 0.9367 0.5931 0.6566 0.053 Uiso 1 1 calc R . . . .
H59B H 1.0164 0.6201 0.6589 0.053 Uiso 1 1 calc R . . . .
C60 C 0.9600(8) 0.7599(7) 0.6689(6) 0.0521(18) Uani 1 1 d . U . . .
H60A H 1.0221 0.7481 0.6511 0.063 Uiso 1 1 calc R . . . .
H60B H 0.9428 0.8085 0.6466 0.063 Uiso 1 1 calc R . . . .
C61 C 0.9506(8) 0.7109(7) 0.5628(6) 0.055(2) Uani 1 1 d . U . . .
H61A H 1.0120 0.7102 0.5438 0.066 Uiso 1 1 calc R . . . .
H61B H 0.9400 0.6683 0.5486 0.066 Uiso 1 1 calc R . . . .
C62 C 0.9068(10) 0.7797(7) 0.5270(7) 0.067(3) Uani 1 1 d . U . . .
H62A H 0.9314 0.7811 0.4752 0.101 Uiso 1 1 calc GR . . . .
H62B H 0.9149 0.8224 0.5420 0.101 Uiso 1 1 calc GR . . . .
H62C H 0.8466 0.7788 0.5414 0.101 Uiso 1 1 calc GR . . . .
C63 C 0.7401(8) 0.6801(7) 0.8748(6) 0.0527(16) Uani 1 1 d . U . . .
C64 C 0.6429(8) 0.7158(7) 0.9062(7) 0.0596(16) Uani 1 1 d . U . . .
C65 C 0.6328(9) 0.7996(7) 0.8980(7) 0.062(2) Uani 1 1 d . U . . .
H65A H 0.5723 0.8201 0.9172 0.075 Uiso 1 1 calc R . . . .
H65B H 0.6616 0.8128 0.9271 0.075 Uiso 1 1 calc R . . . .
C66 C 0.5931(8) 0.6951(8) 0.8649(7) 0.0605(19) Uani 1 1 d . U . . .
H66A H 0.5938 0.6426 0.8752 0.073 Uiso 1 1 calc R . . . .
H66B H 0.5338 0.7193 0.8830 0.073 Uiso 1 1 calc R . . . .
C67 C 0.6086(9) 0.6835(8) 0.9876(7) 0.066(2) Uani 1 1 d . U . . .
H67A H 0.5505 0.7088 1.0086 0.080 Uiso 1 1 calc R . . . .
H67B H 0.6059 0.6323 0.9892 0.080 Uiso 1 1 calc R . . . .
C68 C 0.6581(9) 0.6880(8) 1.0338(7) 0.074(3) Uani 1 1 d . U . . .
H68A H 0.6736 0.7358 1.0240 0.111 Uiso 1 1 calc GR . . . .
H68B H 0.7091 0.6514 1.0236 0.111 Uiso 1 1 calc GR . . . .
H68C H 0.6240 0.6798 1.0839 0.111 Uiso 1 1 calc GR . . . .
C69 C 0.6221(7) 0.4936(7) 0.7909(6) 0.0517(16) Uani 1 1 d . U . . .
C70 C 0.5976(7) 0.4609(7) 0.8714(6) 0.0516(15) Uani 1 1 d . U . . .
C71 C 0.6530(7) 0.4813(7) 0.9088(6) 0.0504(18) Uani 1 1 d . U . . .
H71A H 0.6411 0.5340 0.9097 0.060 Uiso 1 1 calc R . . . .
H71B H 0.6379 0.4584 0.9586 0.060 Uiso 1 1 calc R . . . .
C72 C 0.6044(8) 0.3790(7) 0.8805(6) 0.0568(19) Uani 1 1 d . U . . .
H72A H 0.5880 0.3616 0.9319 0.068 Uiso 1 1 calc R . . . .
H72B H 0.5640 0.3671 0.8614 0.068 Uiso 1 1 calc R . . . .
C73 C 0.5032(7) 0.4957(8) 0.9072(6) 0.058(2) Uani 1 1 d . U . . .
H73A H 0.4827 0.4696 0.9553 0.069 Uiso 1 1 calc R . . . .
H73B H 0.5019 0.5459 0.9134 0.069 Uiso 1 1 calc R . . . .
C74 C 0.4415(8) 0.4968(9) 0.8690(7) 0.072(3) Uani 1 1 d . U . . .
H74A H 0.4570 0.5268 0.8231 0.108 Uiso 1 1 calc GR . . . .
H74B H 0.3847 0.5166 0.8982 0.108 Uiso 1 1 calc GR . . . .
H74C H 0.4428 0.4477 0.8609 0.108 Uiso 1 1 calc GR . . . .
O37 O 0.7390(11) 0.3504(9) 0.4831(10) 0.156(5) Uani 1 1 d . U . . .
O38 O 0.8041(12) 0.2870(10) 0.3961(10) 0.165(5) Uani 1 1 d . U . . .
O39 O 0.8013(11) 0.3964(10) 0.3758(10) 0.150(5) Uani 1 1 d . U . . .
N6 N 0.7821(14) 0.3491(13) 0.4202(14) 0.148(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 Mn2 3.405(2) . ?
Y1 Mn3 3.399(2) . ?
Y1 O1 2.331(8) . ?
Y1 O2 2.353(7) . ?
Y1 O22 2.323(6) . ?
Y1 O28 2.390(7) . ?
Y1 O32 2.314(8) . ?
Y1 O36 2.397(7) . ?
Y1 N1 2.543(10) . ?
Y1 N2 2.537(9) . ?
Y2 Mn1 3.380(2) . ?
Y2 Mn4 3.381(2) . ?
Y2 O3 2.334(9) . ?
Y2 O4 2.321(8) . ?
Y2 O24 2.390(7) . ?
Y2 O25 2.301(7) . ?
Y2 O30 2.392(8) . ?
Y2 O33 2.299(8) . ?
Y2 N3 2.530(11) . ?
Y2 N4 2.558(11) . ?
Y3 Mn1 3.513(2) . ?
Y3 Mn2 3.479(2) . ?
Y3 O1W 2.361(9) . ?
Y3 O2W 2.372(10) . ?
Y3 O14 2.291(8) . ?
Y3 O17 2.290(11) . ?
Y3 O21 2.420(7) . ?
Y3 O23 2.296(7) . ?
Y3 O34 2.409(8) . ?
Y3 O35 2.314(8) . ?
Y4 Mn3 3.490(2) . ?
Y4 Mn4 3.500(3) . ?
Y4 O3W 2.366(10) . ?
Y4 O4W 2.389(11) . ?
Y4 O6 2.301(10) . ?
Y4 O9 2.275(13) . ?
Y4 O26 2.394(7) . ?
Y4 O27 2.297(8) . ?
Y4 O29 2.321(9) . ?
Y4 O31 2.433(8) . ?
Mn1 O4 1.889(9) . ?
Mn1 O6W 2.226(8) . ?
Mn1 O13 1.974(7) . ?
Mn1 O23 1.900(8) . ?
Mn1 O24 1.889(7) . ?
Mn1 O34 2.329(8) . ?
Mn2 O1 1.892(7) . ?
Mn2 O18 1.958(11) . ?
Mn2 O21 2.293(7) . ?
Mn2 O35 1.903(8) . ?
Mn2 O36 1.886(8) . ?
Mn2 N5 2.257(12) . ?
Mn3 O2 1.893(8) . ?
Mn3 O5 1.950(8) . ?
Mn3 O5W 2.312(9) . ?
Mn3 O27 1.878(8) . ?
Mn3 O28 1.890(7) . ?
Mn3 O31 2.336(8) . ?
Mn4 O3 1.902(9) . ?
Mn4 O7W 2.240(13) . ?
Mn4 O10 1.952(13) . ?
Mn4 O26 2.380(8) . ?
Mn4 O29 1.902(9) . ?
Mn4 O30 1.884(9) . ?
O1 C6 1.410(14) . ?
O2 C12 1.427(12) . ?
O3 C18 1.365(15) . ?
O4 C24 1.395(14) . ?
O5 C27 1.225(18) . ?
O6 C27 1.32(2) . ?
O7 C29 1.487(13) . ?
O8 C30 1.478(16) . ?
O9 C33 1.29(3) . ?
O10 C33 1.23(3) . ?
O11 C35 1.361(17) . ?
O12 C36 1.494(13) . ?
O13 C39 1.294(15) . ?
O14 C39 1.248(15) . ?
O15 C42 1.479(15) . ?
O16 C41 1.481(12) . ?
O17 C45 1.268(19) . ?
O18 C45 1.243(19) . ?
O19 C47 1.488(18) . ?
O20 C48 1.481(17) . ?
O21 C51 1.252(12) . ?
O22 C51 1.248(12) . ?
O23 C53 1.398(12) . ?
O24 C54 1.450(12) . ?
O25 C57 1.247(13) . ?
O26 C57 1.259(13) . ?
O27 C60 1.422(13) . ?
O28 C59 1.415(12) . ?
O29 C65 1.349(15) . ?
O30 C66 1.409(15) . ?
O31 C63 1.249(14) . ?
O32 C63 1.228(14) . ?
O33 C69 1.257(14) . ?
O34 C69 1.276(13) . ?
O35 C72 1.400(15) . ?
O36 C71 1.421(13) . ?
N1 C1 1.327(15) . ?
N1 C5 1.337(16) . ?
N2 C7 1.325(15) . ?
N2 C11 1.326(15) . ?
N3 C13 1.356(17) . ?
N3 C17 1.367(17) . ?
N4 C19 1.349(19) . ?
N4 C23 1.306(18) . ?
N5 C25 1.06(2) . ?
C1 C2 1.395(18) . ?
C2 C3 1.369(19) . ?
C3 C4 1.318(18) . ?
C4 C5 1.389(18) . ?
C5 C6 1.525(17) . ?
C7 C8 1.404(16) . ?
C8 C9 1.339(17) . ?
C9 C10 1.442(18) . ?
C10 C11 1.326(15) . ?
C11 C12 1.516(17) . ?
C13 C14 1.411(18) . ?
C14 C15 1.35(2) . ?
C15 C16 1.34(2) . ?
C16 C17 1.39(2) . ?
C17 C18 1.50(2) . ?
C19 C20 1.36(2) . ?
C20 C21 1.44(2) . ?
C21 C22 1.37(2) . ?
C22 C23 1.383(19) . ?
C23 C24 1.57(2) . ?
C25 C26 1.40(3) . ?
C27 C28 1.50(2) . ?
C28 C29 1.511(17) . ?
C28 C30 1.505(17) . ?
C28 C31 1.542(17) . ?
C31 C32 1.498(17) . ?
C33 C34 1.516(17) . ?
C34 C35 1.506(18) . ?
C34 C36 1.538(18) . ?
C34 C37 1.494(18) . ?
C37 C38 1.488(18) . ?
C39 C40 1.502(12) . ?
C40 C41 1.490(14) . ?
C40 C42 1.474(17) . ?
C40 C43 1.577(16) . ?
C43 C44 1.522(17) . ?
C45 C46 1.616(16) . ?
C46 C47 1.536(17) . ?
C46 C48 1.576(17) . ?
C46 C49 1.663(16) . ?
C49 C50 1.445(18) . ?
C51 C52 1.535(14) . ?
C52 C53 1.531(14) . ?
C52 C54 1.518(16) . ?
C52 C55 1.575(14) . ?
C55 C56 1.529(16) . ?
C57 C58 1.559(17) . ?
C58 C59 1.490(16) . ?
C58 C60 1.553(15) . ?
C58 C61 1.550(16) . ?
C61 C62 1.527(18) . ?
C63 C64 1.574(18) . ?
C64 C65 1.533(18) . ?
C64 C66 1.511(18) . ?
C64 C67 1.563(18) . ?
C67 C68 1.466(19) . ?
C69 C70 1.541(16) . ?
C70 C71 1.529(15) . ?
C70 C72 1.503(18) . ?
C70 C73 1.543(16) . ?
C73 C74 1.487(18) . ?
O37 N6 1.20(2) . ?
O38 N6 1.27(2) . ?
O39 N6 1.15(3) . ?

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
Mn3 Y1 Mn2 176.64(5) . . ?
O1 Y1 Mn2 32.10(18) . . ?
O1 Y1 Mn3 149.91(19) . . ?
O1 Y1 O2 123.7(3) . . ?
O1 Y1 O28 141.8(3) . . ?
O1 Y1 O36 62.0(3) . . ?
O1 Y1 N1 64.8(3) . . ?
O1 Y1 N2 75.5(3) . . ?
O2 Y1 Mn2 150.93(19) . . ?
O2 Y1 Mn3 32.41(19) . . ?
O2 Y1 O28 62.7(2) . . ?
O2 Y1 O36 143.9(2) . . ?
O2 Y1 N1 79.7(3) . . ?
O2 Y1 N2 65.6(3) . . ?
O22 Y1 Mn2 68.32(17) . . ?
O22 Y1 Mn3 108.49(17) . . ?
O22 Y1 O1 81.7(2) . . ?
O22 Y1 O2 136.8(2) . . ?
O22 Y1 O28 76.0(2) . . ?
O22 Y1 O36 77.2(2) . . ?
O22 Y1 N1 82.5(3) . . ?
O22 Y1 N2 155.6(3) . . ?
O28 Y1 Mn2 144.29(16) . . ?
O28 Y1 Mn3 32.57(16) . . ?
O28 Y1 O36 138.7(3) . . ?
O28 Y1 N1 81.6(3) . . ?
O28 Y1 N2 127.9(3) . . ?
O32 Y1 Mn2 110.59(19) . . ?
O32 Y1 Mn3 68.93(19) . . ?
O32 Y1 O1 136.8(3) . . ?
O32 Y1 O2 79.6(3) . . ?
O32 Y1 O22 106.2(3) . . ?
O32 Y1 O28 79.8(3) . . ?
O32 Y1 O36 78.2(3) . . ?
O32 Y1 N1 156.9(3) . . ?
O32 Y1 N2 85.1(3) . . ?
O36 Y1 Mn2 32.41(19) . . ?
O36 Y1 Mn3 147.0(2) . . ?
O36 Y1 N1 124.9(3) . . ?
O36 Y1 N2 84.4(3) . . ?
N1 Y1 Mn2 92.5(2) . . ?
N1 Y1 Mn3 88.0(2) . . ?
N2 Y1 Mn2 87.6(2) . . ?
N2 Y1 Mn3 95.6(2) . . ?
N2 Y1 N1 95.5(3) . . ?
Mn1 Y2 Mn4 178.08(6) . . ?
O3 Y2 Mn1 148.9(2) . . ?
O3 Y2 Mn4 32.8(2) . . ?
O3 Y2 O24 144.2(3) . . ?
O3 Y2 O30 63.1(3) . . ?
O3 Y2 N3 64.5(3) . . ?
O3 Y2 N4 76.8(4) . . ?
O4 Y2 Mn1 32.4(2) . . ?
O4 Y2 Mn4 149.4(2) . . ?
O4 Y2 O3 120.7(3) . . ?
O4 Y2 O24 62.7(3) . . ?
O4 Y2 O30 145.2(3) . . ?
O4 Y2 N3 77.3(3) . . ?
O4 Y2 N4 65.2(4) . . ?
O24 Y2 Mn1 32.90(16) . . ?
O24 Y2 Mn4 145.66(17) . . ?
O24 Y2 O30 137.2(3) . . ?
O24 Y2 N3 83.6(3) . . ?
O24 Y2 N4 126.1(3) . . ?
O25 Y2 Mn1 108.77(19) . . ?
O25 Y2 Mn4 69.82(19) . . ?
O25 Y2 O3 83.3(3) . . ?
O25 Y2 O4 135.0(3) . . ?
O25 Y2 O24 75.9(2) . . ?
O25 Y2 O30 78.5(3) . . ?
O25 Y2 N3 81.4(3) . . ?
O25 Y2 N4 158.0(4) . . ?
O30 Y2 Mn1 146.2(2) . . ?
O30 Y2 Mn4 32.8(2) . . ?
O30 Y2 N3 125.4(3) . . ?
O30 Y2 N4 84.2(4) . . ?
O33 Y2 Mn1 69.59(19) . . ?
O33 Y2 Mn4 109.37(19) . . ?
O33 Y2 O3 136.2(3) . . ?
O33 Y2 O4 83.3(3) . . ?
O33 Y2 O24 78.2(3) . . ?
O33 Y2 O25 105.8(3) . . ?
O33 Y2 O30 76.6(3) . . ?
O33 Y2 N3 157.9(3) . . ?
O33 Y2 N4 82.9(3) . . ?
N3 Y2 Mn1 88.4(3) . . ?
N3 Y2 Mn4 92.7(3) . . ?
N3 Y2 N4 98.1(4) . . ?
N4 Y2 Mn1 93.2(3) . . ?
N4 Y2 Mn4 88.3(3) . . ?
Mn2 Y3 Mn1 109.11(5) . . ?
O1W Y3 Mn1 133.7(3) . . ?
O1W Y3 Mn2 99.6(3) . . ?
O1W Y3 O2W 88.2(4) . . ?
O1W Y3 O21 139.1(3) . . ?
O1W Y3 O34 112.9(4) . . ?
O2W Y3 Mn1 95.9(3) . . ?
O2W Y3 Mn2 134.7(3) . . ?
O2W Y3 O21 111.8(3) . . ?
O2W Y3 O34 135.9(4) . . ?
O14 Y3 Mn1 64.6(2) . . ?
O14 Y3 Mn2 147.2(2) . . ?
O14 Y3 O1W 71.4(3) . . ?
O14 Y3 O2W 77.6(4) . . ?
O14 Y3 O21 145.6(3) . . ?
O14 Y3 O23 78.0(3) . . ?
O14 Y3 O34 73.9(3) . . ?
O14 Y3 O35 119.1(3) . . ?
O17 Y3 Mn1 148.1(4) . . ?
O17 Y3 Mn2 65.3(2) . . ?
O17 Y3 O1W 77.0(5) . . ?
O17 Y3 O2W 73.5(4) . . ?
O17 Y3 O14 137.4(3) . . ?
O17 Y3 O21 75.4(3) . . ?
O17 Y3 O23 120.6(4) . . ?
O17 Y3 O34 146.7(3) . . ?
O17 Y3 O35 78.3(4) . . ?
O21 Y3 Mn1 81.27(17) . . ?
O21 Y3 Mn2 41.02(16) . . ?
O23 Y3 Mn1 29.77(19) . . ?
O23 Y3 Mn2 113.23(18) . . ?
O23 Y3 O1W 146.8(3) . . ?
O23 Y3 O2W 72.6(4) . . ?
O23 Y3 O21 74.0(2) . . ?
O23 Y3 O34 69.1(3) . . ?
O23 Y3 O35 132.5(3) . . ?
O34 Y3 Mn1 41.28(18) . . ?
O34 Y3 Mn2 81.50(19) . . ?
O34 Y3 O21 77.8(2) . . ?
O35 Y3 Mn1 113.5(2) . . ?
O35 Y3 Mn2 30.75(19) . . ?
O35 Y3 O1W 75.6(3) . . ?
O35 Y3 O2W 150.0(4) . . ?
O35 Y3 O21 69.7(2) . . ?
O35 Y3 O34 74.1(3) . . ?
Mn3 Y4 Mn4 109.48(5) . . ?
O3W Y4 Mn3 134.2(3) . . ?
O3W Y4 Mn4 98.9(3) . . ?
O3W Y4 O4W 87.4(4) . . ?
O3W Y4 O26 139.7(3) . . ?
O3W Y4 O31 113.1(3) . . ?
O4W Y4 Mn3 95.7(3) . . ?
O4W Y4 Mn4 135.8(3) . . ?
O4W Y4 O26 111.4(4) . . ?
O4W Y4 O31 136.0(4) . . ?
O6 Y4 Mn3 65.4(3) . . ?
O6 Y4 Mn4 148.2(3) . . ?
O6 Y4 O3W 71.5(4) . . ?
O6 Y4 O4W 75.2(4) . . ?
O6 Y4 O26 146.3(3) . . ?
O6 Y4 O29 119.8(4) . . ?
O6 Y4 O31 75.5(3) . . ?
O9 Y4 Mn3 149.0(4) . . ?
O9 Y4 Mn4 65.1(4) . . ?
O9 Y4 O3W 75.6(4) . . ?
O9 Y4 O4W 74.6(5) . . ?
O9 Y4 O6 135.8(4) . . ?
O9 Y4 O26 75.8(3) . . ?
O9 Y4 O27 121.5(4) . . ?
O9 Y4 O29 78.5(5) . . ?
O9 Y4 O31 146.2(4) . . ?
O26 Y4 Mn3 80.95(19) . . ?
O26 Y4 Mn4 42.70(19) . . ?
O26 Y4 O31 78.4(3) . . ?
O27 Y4 Mn3 29.7(2) . . ?
O27 Y4 Mn4 113.22(18) . . ?
O27 Y4 O3W 147.5(3) . . ?
O27 Y4 O4W 73.1(4) . . ?
O27 Y4 O6 78.4(3) . . ?
O27 Y4 O26 72.6(3) . . ?
O27 Y4 O29 131.5(3) . . ?
O27 Y4 O31 69.4(3) . . ?
O29 Y4 Mn3 112.8(2) . . ?
O29 Y4 Mn4 30.4(2) . . ?
O29 Y4 O3W 76.1(3) . . ?
O29 Y4 O4W 151.1(4) . . ?
O29 Y4 O26 70.8(3) . . ?
O29 Y4 O31 72.7(3) . . ?
O31 Y4 Mn3 41.90(19) . . ?
O31 Y4 Mn4 81.19(19) . . ?
Y2 Mn1 Y3 119.20(5) . . ?
O4 Mn1 Y2 41.2(2) . . ?
O4 Mn1 Y3 137.9(3) . . ?
O4 Mn1 O6W 96.9(3) . . ?
O4 Mn1 O13 90.4(4) . . ?
O4 Mn1 O23 172.1(3) . . ?
O4 Mn1 O24 81.0(3) . . ?
O4 Mn1 O34 95.9(3) . . ?
O6W Mn1 Y2 111.2(2) . . ?
O6W Mn1 Y3 123.5(2) . . ?
O6W Mn1 O34 166.4(3) . . ?
O13 Mn1 Y2 128.1(3) . . ?
O13 Mn1 Y3 81.2(3) . . ?
O13 Mn1 O6W 87.2(3) . . ?
O13 Mn1 O34 88.3(3) . . ?
O23 Mn1 Y2 132.1(2) . . ?
O23 Mn1 Y3 36.9(2) . . ?
O23 Mn1 O6W 90.0(3) . . ?
O23 Mn1 O13 93.9(3) . . ?
O23 Mn1 O34 77.6(3) . . ?
O24 Mn1 Y2 43.4(2) . . ?
O24 Mn1 Y3 104.5(2) . . ?
O24 Mn1 O6W 94.8(3) . . ?
O24 Mn1 O13 171.3(4) . . ?
O24 Mn1 O23 94.6(3) . . ?
O24 Mn1 O34 91.5(3) . . ?
O34 Mn1 Y2 81.5(2) . . ?
O34 Mn1 Y3 43.0(2) . . ?
Y1 Mn2 Y3 120.06(6) . . ?
O1 Mn2 Y1 40.9(2) . . ?
O1 Mn2 Y3 138.3(2) . . ?
O1 Mn2 O18 91.7(4) . . ?
O1 Mn2 O21 95.5(3) . . ?
O1 Mn2 O35 173.0(4) . . ?
O1 Mn2 N5 96.7(5) . . ?
O18 Mn2 Y1 129.5(4) . . ?
O18 Mn2 Y3 80.9(3) . . ?
O18 Mn2 O21 89.2(4) . . ?
O18 Mn2 N5 84.2(7) . . ?
O21 Mn2 Y1 81.63(18) . . ?
O21 Mn2 Y3 43.85(17) . . ?
O35 Mn2 Y1 132.6(3) . . ?
O35 Mn2 Y3 38.4(2) . . ?
O35 Mn2 O18 93.4(4) . . ?
O35 Mn2 O21 79.8(3) . . ?
O35 Mn2 N5 88.6(5) . . ?
O36 Mn2 Y1 42.9(2) . . ?
O36 Mn2 Y3 105.3(2) . . ?
O36 Mn2 O1 80.3(3) . . ?
O36 Mn2 O18 172.0(4) . . ?
O36 Mn2 O21 91.9(3) . . ?
O36 Mn2 O35 94.6(4) . . ?
O36 Mn2 N5 96.4(6) . . ?
N5 Mn2 Y1 111.8(4) . . ?
N5 Mn2 Y3 122.9(4) . . ?
N5 Mn2 O21 166.3(4) . . ?
Y1 Mn3 Y4 119.17(6) . . ?
O2 Mn3 Y1 41.8(2) . . ?
O2 Mn3 Y4 135.0(2) . . ?
O2 Mn3 O5 91.6(4) . . ?
O2 Mn3 O5W 101.8(3) . . ?
O2 Mn3 O31 92.2(3) . . ?
O5 Mn3 Y1 131.2(3) . . ?
O5 Mn3 Y4 80.5(3) . . ?
O5 Mn3 O5W 81.9(4) . . ?
O5 Mn3 O31 89.7(4) . . ?
O5W Mn3 Y1 115.1(2) . . ?
O5W Mn3 Y4 120.4(2) . . ?
O5W Mn3 O31 163.9(3) . . ?
O27 Mn3 Y1 131.1(2) . . ?
O27 Mn3 Y4 37.3(2) . . ?
O27 Mn3 O2 170.0(3) . . ?
O27 Mn3 O5 92.6(4) . . ?
O27 Mn3 O5W 87.8(3) . . ?
O27 Mn3 O28 94.7(3) . . ?
O27 Mn3 O31 78.7(3) . . ?
O28 Mn3 Y1 42.9(2) . . ?
O28 Mn3 Y4 106.3(2) . . ?
O28 Mn3 O2 81.4(3) . . ?
O28 Mn3 O5 172.6(4) . . ?
O28 Mn3 O5W 96.8(3) . . ?
O28 Mn3 O31 93.2(3) . . ?
O31 Mn3 Y1 80.7(2) . . ?
O31 Mn3 Y4 44.1(2) . . ?
Y2 Mn4 Y4 118.83(6) . . ?
O3 Mn4 Y2 41.7(3) . . ?
O3 Mn4 Y4 137.2(3) . . ?
O3 Mn4 O7W 97.2(5) . . ?
O3 Mn4 O10 89.6(4) . . ?
O3 Mn4 O26 95.5(3) . . ?
O3 Mn4 O29 172.5(4) . . ?
O7W Mn4 Y2 111.3(4) . . ?
O7W Mn4 Y4 123.8(4) . . ?
O7W Mn4 O26 166.8(5) . . ?
O10 Mn4 Y2 127.7(3) . . ?
O10 Mn4 Y4 81.0(4) . . ?
O10 Mn4 O7W 88.0(7) . . ?
O10 Mn4 O26 88.3(5) . . ?
O26 Mn4 Y2 80.79(18) . . ?
O26 Mn4 Y4 43.02(18) . . ?
O29 Mn4 Y2 131.9(3) . . ?
O29 Mn4 Y4 38.1(3) . . ?
O29 Mn4 O7W 89.2(5) . . ?
O29 Mn4 O10 94.6(4) . . ?
O29 Mn4 O26 78.5(3) . . ?
O30 Mn4 Y2 43.4(2) . . ?
O30 Mn4 Y4 104.3(3) . . ?
O30 Mn4 O3 81.6(4) . . ?
O30 Mn4 O7W 94.8(5) . . ?
O30 Mn4 O10 171.0(4) . . ?
O30 Mn4 O26 90.7(3) . . ?
O30 Mn4 O29 94.0(4) . . ?
Mn2 O1 Y1 107.0(3) . . ?
C6 O1 Y1 124.1(7) . . ?
C6 O1 Mn2 128.2(7) . . ?
Mn3 O2 Y1 105.8(3) . . ?
C12 O2 Y1 122.8(6) . . ?
C12 O2 Mn3 119.4(7) . . ?
Mn4 O3 Y2 105.4(4) . . ?
C18 O3 Y2 124.3(8) . . ?
C18 O3 Mn4 129.3(8) . . ?
Mn1 O4 Y2 106.4(3) . . ?
C24 O4 Y2 124.8(8) . . ?
C24 O4 Mn1 127.9(8) . . ?
C27 O5 Mn3 134.0(11) . . ?
C27 O6 Y4 137.6(9) . . ?
C33 O9 Y4 137.7(14) . . ?
C33 O10 Mn4 130.4(13) . . ?
C39 O13 Mn1 129.6(7) . . ?
C39 O14 Y3 141.2(8) . . ?
C45 O17 Y3 138.0(10) . . ?
C45 O18 Mn2 130.9(10) . . ?
Mn2 O21 Y3 95.1(3) . . ?
C51 O21 Y3 132.5(6) . . ?
C51 O21 Mn2 123.0(6) . . ?
C51 O22 Y1 142.1(7) . . ?
Mn1 O23 Y3 113.4(3) . . ?
C53 O23 Y3 112.8(6) . . ?
C53 O23 Mn1 122.4(7) . . ?
Mn1 O24 Y2 103.7(3) . . ?
C54 O24 Y2 135.3(6) . . ?
C54 O24 Mn1 120.2(6) . . ?
C57 O25 Y2 143.2(7) . . ?
Mn4 O26 Y4 94.3(3) . . ?
C57 O26 Y4 134.3(7) . . ?
C57 O26 Mn4 122.1(7) . . ?
Mn3 O27 Y4 113.0(4) . . ?
C60 O27 Y4 114.6(7) . . ?
C60 O27 Mn3 123.2(7) . . ?
Mn3 O28 Y1 104.5(3) . . ?
C59 O28 Y1 135.7(6) . . ?
C59 O28 Mn3 119.7(6) . . ?
Mn4 O29 Y4 111.5(4) . . ?
C65 O29 Y4 115.3(8) . . ?
C65 O29 Mn4 122.8(8) . . ?
Mn4 O30 Y2 103.9(4) . . ?
C66 O30 Y2 136.4(7) . . ?
C66 O30 Mn4 118.8(7) . . ?
Mn3 O31 Y4 94.0(3) . . ?
C63 O31 Y4 133.6(8) . . ?
C63 O31 Mn3 122.8(8) . . ?
C63 O32 Y1 142.7(8) . . ?
C69 O33 Y2 142.4(7) . . ?
Mn1 O34 Y3 95.7(3) . . ?
C69 O34 Y3 132.9(8) . . ?
C69 O34 Mn1 122.4(8) . . ?
Mn2 O35 Y3 110.8(3) . . ?
C72 O35 Y3 114.0(7) . . ?
C72 O35 Mn2 122.4(7) . . ?
Mn2 O36 Y1 104.7(3) . . ?
C71 O36 Y1 134.1(7) . . ?
C71 O36 Mn2 120.5(7) . . ?
C1 N1 Y1 124.6(8) . . ?
C1 N1 C5 116.6(11) . . ?
C5 N1 Y1 118.6(8) . . ?
C7 N2 Y1 122.9(7) . . ?
C7 N2 C11 116.5(10) . . ?
C11 N2 Y1 120.6(8) . . ?
C13 N3 Y2 123.4(9) . . ?
C13 N3 C17 118.4(12) . . ?
C17 N3 Y2 118.2(9) . . ?
C19 N4 Y2 124.0(10) . . ?
C23 N4 Y2 118.2(9) . . ?
C23 N4 C19 117.6(12) . . ?
C25 N5 Mn2 152.5(17) . . ?
N1 C1 C2 123.9(13) . . ?
C3 C2 C1 116.6(13) . . ?
C4 C3 C2 121.1(13) . . ?
C3 C4 C5 119.3(13) . . ?
N1 C5 C4 122.5(12) . . ?
N1 C5 C6 115.8(11) . . ?
C4 C5 C6 121.8(12) . . ?
O1 C6 C5 109.1(10) . . ?
N2 C7 C8 123.0(11) . . ?
C9 C8 C7 119.9(13) . . ?
C8 C9 C10 116.4(11) . . ?
C11 C10 C9 119.1(12) . . ?
N2 C11 C12 114.4(10) . . ?
C10 C11 N2 125.1(12) . . ?
C10 C11 C12 120.5(11) . . ?
O2 C12 C11 113.3(9) . . ?
N3 C13 C14 120.2(13) . . ?
C15 C14 C13 118.5(14) . . ?
C16 C15 C14 123.2(15) . . ?
C15 C16 C17 116.9(15) . . ?
N3 C17 C16 122.6(13) . . ?
N3 C17 C18 114.4(12) . . ?
C16 C17 C18 123.0(13) . . ?
O3 C18 C17 110.7(11) . . ?
N4 C19 C20 123.1(17) . . ?
C19 C20 C21 118.1(16) . . ?
C22 C21 C20 117.7(14) . . ?
C21 C22 C23 118.3(16) . . ?
N4 C23 C22 125.0(14) . . ?
N4 C23 C24 116.1(11) . . ?
C22 C23 C24 118.6(14) . . ?
O4 C24 C23 110.1(11) . . ?
N5 C25 C26 129(3) . . ?
O5 C27 O6 121.6(13) . . ?
O5 C27 C28 120.4(16) . . ?
O6 C27 C28 118.0(14) . . ?
C27 C28 C29 109.9(14) . . ?
C27 C28 C30 107.2(14) . . ?
C27 C28 C31 107.4(15) . . ?
C29 C28 C31 108.7(16) . . ?
C30 C28 C29 114.5(17) . . ?
C30 C28 C31 108.9(16) . . ?
O7 C29 C28 122.9(16) . . ?
O8 C30 C28 109.5(15) . . ?
C32 C31 C28 123.7(17) . . ?
O9 C33 C34 117(2) . . ?
O10 C33 O9 125.5(17) . . ?
O10 C33 C34 117(2) . . ?
C33 C34 C36 106(2) . . ?
C35 C34 C33 113.9(19) . . ?
C35 C34 C36 107(2) . . ?
C37 C34 C33 109.0(19) . . ?
C37 C34 C35 105(2) . . ?
C37 C34 C36 115(2) . . ?
O11 C35 C34 126(2) . . ?
O12 C36 C34 94.7(19) . . ?
C38 C37 C34 114(2) . . ?
O13 C39 C40 118.1(11) . . ?
O14 C39 O13 123.1(10) . . ?
O14 C39 C40 118.8(11) . . ?
C39 C40 C43 103.2(11) . . ?
C41 C40 C39 109.9(10) . . ?
C41 C40 C43 110.7(13) . . ?
C42 C40 C39 104.8(11) . . ?
C42 C40 C41 113.6(15) . . ?
C42 C40 C43 113.9(15) . . ?
O16 C41 C40 109.7(10) . . ?
C40 C42 O15 108.5(14) . . ?
C44 C43 C40 118.7(17) . . ?
O17 C45 C46 122.5(16) . . ?
O18 C45 O17 124.2(14) . . ?
O18 C45 C46 111.9(14) . . ?
C45 C46 C49 121.0(13) . . ?
C47 C46 C45 97.9(13) . . ?
C47 C46 C48 105.5(14) . . ?
C47 C46 C49 130.8(18) . . ?
C48 C46 C45 97.6(16) . . ?
C48 C46 C49 98.3(12) . . ?
O19 C47 C46 99.7(17) . . ?
O20 C48 C46 114.3(16) . . ?
C50 C49 C46 112(2) . . ?
O21 C51 C52 119.1(9) . . ?
O22 C51 O21 124.8(9) . . ?
O22 C51 C52 116.0(9) . . ?
C51 C52 C55 107.0(8) . . ?
C53 C52 C51 111.6(9) . . ?
C53 C52 C55 109.3(8) . . ?
C54 C52 C51 111.2(8) . . ?
C54 C52 C53 109.9(9) . . ?
C54 C52 C55 107.8(8) . . ?
O23 C53 C52 113.2(8) . . ?
O24 C54 C52 111.4(8) . . ?
C56 C55 C52 113.4(9) . . ?
O25 C57 O26 124.1(11) . . ?
O25 C57 C58 115.5(9) . . ?
O26 C57 C58 120.3(10) . . ?
C59 C58 C57 110.9(9) . . ?
C59 C58 C60 109.2(9) . . ?
C59 C58 C61 110.8(9) . . ?
C60 C58 C57 109.2(9) . . ?
C61 C58 C57 108.4(9) . . ?
C61 C58 C60 108.2(9) . . ?
O28 C59 C58 116.3(9) . . ?
O27 C60 C58 111.3(9) . . ?
C62 C61 C58 115.7(10) . . ?
O31 C63 C64 119.0(11) . . ?
O32 C63 O31 124.8(11) . . ?
O32 C63 C64 116.1(11) . . ?
C65 C64 C63 110.5(10) . . ?
C65 C64 C67 111.6(10) . . ?
C66 C64 C63 109.2(9) . . ?
C66 C64 C65 108.9(11) . . ?
C66 C64 C67 108.9(11) . . ?
C67 C64 C63 107.7(11) . . ?
O29 C65 C64 114.2(10) . . ?
O30 C66 C64 115.0(10) . . ?
C68 C67 C64 116.7(11) . . ?
O33 C69 O34 124.1(11) . . ?
O33 C69 C70 117.0(10) . . ?
O34 C69 C70 118.9(11) . . ?
C69 C70 C73 106.1(10) . . ?
C71 C70 C69 110.9(9) . . ?
C71 C70 C73 109.0(9) . . ?
C72 C70 C69 112.4(10) . . ?
C72 C70 C71 109.7(11) . . ?
C72 C70 C73 108.7(9) . . ?
O36 C71 C70 112.1(9) . . ?
O35 C72 C70 113.7(9) . . ?
C74 C73 C70 117.6(10) . . ?
O37 N6 O38 117(2) . . ?
O39 N6 O37 130(2) . . ?
O39 N6 O38 113(2) . . ?

_platon_squeeze_details          ?
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 -0.135 0.000 0.439 1521 423 ' '
2 0.103 0.531 0.574 10 0 ' '
3 0.896 0.469 0.426 11 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Dy4Mn4
_database_code_depnum_ccdc_archive 'CCDC 1976499'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H60 Dy4 Mn4 N5 O43'
_chemical_formula_sum            'C74 H123 Dy4 Mn4 N9 O56'
_chemical_formula_weight         2904.57
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9478(7)
_cell_length_b                   18.9017(8)
_cell_length_c                   19.8300(8)
_cell_angle_alpha                79.081(3)
_cell_angle_beta                 69.234(3)
_cell_angle_gamma                76.840(3)
_cell_volume                     5742.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21685
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.77
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.920
_exptl_absorpt_correction_T_max  0.2833
_exptl_absorpt_correction_T_min  0.0439
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44841
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.011
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11034
_reflns_number_total             20533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         20533
_refine_ls_number_restraints     666
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0932
_refine_ls_restrained_S_all      1.038
_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)+(0.1738P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2903
_refine_special_details          ?
_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
2. Restrained distances
 C41-C38 = C38-C37
 1.5 with sigma of 0.02
 C47-C44 = C48-C47 = C44-C43
 1.5 with sigma of 0.02
 O14-C40 = C40-C38 = C41-C38 = C42-C41 = C38-C37 = O13-C37 = O12-C37
 1.5 with sigma of 0.02
 C45-C44 = O18B-C45 = C47-C44 = C48-C47 = C44-C43 = O16-C43 = O17-C43
 1.5 with sigma of 0.02
 O19B-C46 = O19A-C46 = O18A-C45 = O18B-C45
 1.5 with sigma of 0.02
 O15B-C39 = C39-C38
 1.5 with sigma of 0.02
 O15A-C39
 1.5 with sigma of 0.02
 O11B-C33 = O11A-C33
 1.5 with sigma of 0.02
 O19A-O18A
 2 with sigma of 0.02
 O14-O15B
 2 with sigma of 0.02
 O6A-O7A
 2.5 with sigma of 0.02
 C29A-C30 = C30-C29B = O6A-C27A
 1.5 with sigma of 0.02
 O7A-C28A = C26A-C28A = O7B-C28B = C26B-C28B = O6B-C27A = O6B-C27B = C26B-C27B
 = C26A-C27A = C29A-C26A = C26B-C29B = C26A-C25 = C26B-C25
 1.5 with sigma of 0.02
 C29B-C27B
 2 with sigma of 0.02
 C29B-C27B = O6B-C29B
 2.5 with sigma of 0.02
 O6A-C26A
 2.5 with sigma of 0.02
 O15B-C38
 2.5 with sigma of 0.02
 O14-C40
 1.4 with sigma of 0.02
 C74-C73
 1.5 with sigma of 0.02
 N5-C73
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O12 \\sim O13 \\sim O14 \\sim C37 \\sim C38 \\sim C40 \\sim C41 \\sim C42:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O16 \\sim O17 \\sim O18B \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47
\\sim C48: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O16 \\sim O17 \\sim O18A \\sim O18B \\sim O19A \\sim O19B \\sim C43 \\sim C44
\\sim C45 \\sim C46 \\sim C47 \\sim C48: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
O12 \\sim O13 \\sim O14 \\sim O15B \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41 \\sim C42: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O12 \\sim O13 \\sim O14 \\sim O15A \\sim O15B \\sim C37 \\sim C38 \\sim C39
\\sim C40 \\sim C41 \\sim C42: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
O5 \\sim O6 \\sim C25: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O5 \\sim O6 \\sim O6A \\sim O6B \\sim O7A \\sim O7B \\sim C25 \\sim C26A \\sim
C26B \\sim C27A \\sim C27B \\sim C28A \\sim C28B \\sim C29A \\sim C29B \\sim
C30: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O6A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C24 \\sim C23 \\sim N4 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim O4: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
N5 \\sim C73 \\sim C74: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O2 \\sim C12 \\sim C10 \\sim C11 \\sim N2 \\sim C7 \\sim C8 \\sim C9: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C6 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim N1 \\sim C5 \\sim O1: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C13 \\sim N3 \\sim C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14 \\sim O3: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O8 \\sim O9 \\sim O10 \\sim O11B \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
O8 \\sim O9 \\sim O10 \\sim O11A \\sim O11B \\sim C31 \\sim C32 \\sim C33 \\sim
C34 \\sim C35 \\sim C36: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
Uanis(O6A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N5) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(O18A)=Sof(O19A)=1-FVAR(1)
 Sof(O18B)=Sof(O19B)=FVAR(1)
 Sof(O15A)=1-FVAR(2)
 Sof(O15B)=FVAR(2)
 Sof(O11A)=1-FVAR(3)
 Sof(O11B)=FVAR(3)
 Sof(O6B)=Sof(O7B)=Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=1-FVAR(4)
 Sof(O6A)=Sof(O7A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
  C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C69(H69A,H69B), C70(H70A,
 H70B), C71(H71A,H71B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C), C72(H72A,H72B,
 H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.63394(5) 0.48453(4) 0.66211(4) 0.0461(2) Uani 1 1 d . . . . .
Dy2 Dy 0.85093(5) 0.34686(4) 0.81670(4) 0.0539(2) Uani 1 1 d . . . . .
Dy3 Dy 0.78976(6) 0.67339(5) 0.77304(4) 0.0595(3) Uani 1 1 d . . . . .
Dy4 Dy 0.69257(6) 0.15863(5) 0.71148(5) 0.0651(3) Uani 1 1 d . . . . .
Mn1 Mn 0.55685(14) 0.32575(11) 0.69147(11) 0.0557(5) Uani 1 1 d . . . . .
Mn2 Mn 0.86796(16) 0.18919(13) 0.75037(13) 0.0691(6) Uani 1 1 d . . . . .
Mn3 Mn 0.82978(13) 0.50672(12) 0.88075(10) 0.0533(5) Uani 1 1 d . . . . .
Mn4 Mn 0.71323(15) 0.64146(12) 0.64142(11) 0.0578(6) Uani 1 1 d . . . . .
O1 O 0.6135(6) 0.6126(5) 0.6365(4) 0.0554(18) Uani 1 1 d . U . . .
O1W O 0.8740(9) 0.7613(7) 0.7036(7) 0.103(4) Uani 1 1 d . . . . .
O2 O 0.5655(6) 0.4121(5) 0.6232(4) 0.0583(18) Uani 1 1 d . U . . .
O2W O 0.7326(8) 0.7495(7) 0.8694(9) 0.123(5) Uani 1 1 d . . . . .
O3 O 0.8887(7) 0.2192(6) 0.8291(6) 0.078(2) Uani 1 1 d . U . . .
O3W O 0.7622(10) 0.0627(6) 0.6383(8) 0.114(5) Uani 1 1 d . . . . .
O4 O 0.9071(6) 0.4145(6) 0.8686(5) 0.066(2) Uani 1 1 d . U . . .
O4W O 0.5832(10) 0.0862(7) 0.7712(7) 0.113(5) Uani 1 1 d . . . . .
O5 O 0.6510(9) 0.7410(7) 0.6560(7) 0.107(3) Uani 1 1 d . U . . .
O5W O 0.4106(6) 0.3360(6) 0.7455(6) 0.080(3) Uani 1 1 d . . . . .
O6 O 0.6917(9) 0.7693(7) 0.7411(7) 0.102(3) Uani 1 1 d . U . . .
O6A O 0.6388(18) 0.8801(16) 0.5581(12) 0.145(4) Uani 0.588(12) 1 d D U P A 1
O6B O 0.544(2) 0.9498(15) 0.5988(18) 0.135(5) Uani 0.412(12) 1 d D U P A 2
O6W O 1.0064(9) 0.1460(9) 0.6902(9) 0.127(5) Uani 1 1 d . . . . .
O7A O 0.7122(19) 0.9186(15) 0.6306(15) 0.145(5) Uani 0.588(12) 1 d D U P A 1
O7B O 0.566(3) 0.9725(19) 0.727(2) 0.132(5) Uani 0.412(12) 1 d D U P A 2
O7W O 0.7834(6) 0.4922(6) 1.0024(4) 0.070(3) Uani 1 1 d . . . . .
O8 O 0.9038(7) 0.6601(6) 0.8143(6) 0.085(2) Uani 1 1 d . U . . .
O9 O 0.9190(7) 0.5540(6) 0.8861(6) 0.076(2) Uani 1 1 d . U . . .
O10 O 1.1196(8) 0.6014(7) 0.9299(7) 0.099(3) Uani 1 1 d . U . . .
O11A O 1.023(2) 0.735(2) 0.940(2) 0.104(4) Uani 0.38(3) 1 d D U P B 2
O11B O 1.0544(13) 0.7440(12) 0.8888(16) 0.102(4) Uani 0.62(3) 1 d D U P B 1
O12 O 0.8628(11) 0.0913(7) 0.8001(8) 0.123(3) Uani 1 1 d D U . . .
O13 O 0.7431(11) 0.0672(7) 0.7837(8) 0.125(3) Uani 1 1 d D U . . .
O14 O 0.9569(16) -0.0692(11) 0.7592(12) 0.203(6) Uani 1 1 d D U . . .
O15A O 0.798(2) -0.1426(13) 0.8850(15) 0.158(6) Uani 0.62(2) 1 d D U P C 2
O15B O 0.846(2) -0.097(2) 0.7667(17) 0.157(7) Uani 0.38(2) 1 d D U P C 1
O16 O 0.6226(8) 0.1655(6) 0.6306(6) 0.095(2) Uani 1 1 d D U . . .
O17 O 0.5302(8) 0.2767(6) 0.6268(6) 0.092(2) Uani 1 1 d D U . . .
O18A O 0.3934(18) 0.1760(14) 0.6336(13) 0.115(5) Uani 0.447(14) 1 d D U P D 2
O18B O 0.3812(17) 0.2230(14) 0.5207(13) 0.120(5) Uani 0.553(14) 1 d D U P D 1
O19A O 0.484(2) 0.0914(16) 0.6454(15) 0.141(6) Uani 0.447(14) 1 d D U P D 2
O19B O 0.521(2) 0.0785(14) 0.5082(14) 0.129(5) Uani 0.553(14) 1 d D U P D 1
O20 O 0.7159(5) 0.2211(5) 0.7969(4) 0.050(2) Uani 1 1 d . . . . .
O21 O 0.7162(5) 0.3237(5) 0.8342(4) 0.055(2) Uani 1 1 d . . . . .
O22 O 0.5736(5) 0.3875(4) 0.7478(4) 0.050(2) Uani 1 1 d . . . . .
O23 O 0.5671(6) 0.2400(5) 0.7580(5) 0.058(2) Uani 1 1 d . . . . .
O24 O 0.6328(5) 0.5114(4) 0.7721(4) 0.0426(18) Uani 1 1 d . . . . .
O25 O 0.6805(5) 0.6143(4) 0.7662(4) 0.0486(19) Uani 1 1 d . . . . .
O26 O 0.7490(5) 0.5975(5) 0.8796(4) 0.052(2) Uani 1 1 d . . . . .
O27 O 0.7545(5) 0.4497(5) 0.8753(4) 0.049(2) Uani 1 1 d . . . . .
O28 O 0.8728(5) 0.4423(5) 0.7222(4) 0.054(2) Uani 1 1 d . . . . .
O29 O 0.8646(5) 0.5496(5) 0.7571(5) 0.061(2) Uani 1 1 d . . . . .
O30 O 0.7586(6) 0.5398(5) 0.6269(4) 0.059(2) Uani 1 1 d . . . . .
O31 O 0.8132(6) 0.6582(5) 0.6532(4) 0.059(2) Uani 1 1 d . . . . .
O32 O 0.7455(6) 0.3876(5) 0.6295(4) 0.053(2) Uani 1 1 d . . . . .
O33 O 0.7029(6) 0.2818(5) 0.6459(4) 0.058(2) Uani 1 1 d . . . . .
O34 O 0.8353(7) 0.1697(5) 0.6740(6) 0.072(3) Uani 1 1 d . . . . .
O35 O 0.8778(6) 0.2873(5) 0.7103(5) 0.060(2) Uani 1 1 d . . . . .
N1 N 0.4804(7) 0.5515(6) 0.7065(6) 0.0565(18) Uani 1 1 d . U . . .
N2 N 0.6498(8) 0.5093(7) 0.5282(6) 0.0642(19) Uani 1 1 d . U . . .
N3 N 0.8192(8) 0.2844(7) 0.9472(6) 0.068(2) Uani 1 1 d . U . . .
N4 N 1.0133(8) 0.3236(9) 0.7808(7) 0.087(2) Uani 1 1 d . U . . .
N5 N 0.7631(14) 0.6855(11) 0.5219(10) 0.131(5) Uani 1 1 d D U . . .
C1 C 0.4161(9) 0.5199(8) 0.7507(7) 0.062(2) Uani 1 1 d . U . . .
H1 H 0.4254 0.4699 0.7656 0.074 Uiso 1 1 calc R . . . .
C2 C 0.3307(10) 0.5628(8) 0.7763(8) 0.069(2) Uani 1 1 d . U . . .
H2 H 0.2855 0.5393 0.8060 0.083 Uiso 1 1 calc R . . . .
C3 C 0.3156(10) 0.6337(8) 0.7587(8) 0.070(2) Uani 1 1 d . U . . .
H3 H 0.2622 0.6615 0.7796 0.083 Uiso 1 1 calc R . . . .
C4 C 0.3828(9) 0.6667(8) 0.7070(8) 0.066(2) Uani 1 1 d . U . . .
H4 H 0.3740 0.7155 0.6876 0.079 Uiso 1 1 calc R . . . .
C5 C 0.4635(9) 0.6221(8) 0.6865(7) 0.0581(18) Uani 1 1 d . U . . .
C6 C 0.5400(9) 0.6552(8) 0.6319(7) 0.061(2) Uani 1 1 d . U . . .
H6A H 0.5380 0.6590 0.5831 0.073 Uiso 1 1 calc R . . . .
H6B H 0.5370 0.7040 0.6424 0.073 Uiso 1 1 calc R . . . .
C7 C 0.6883(10) 0.5615(9) 0.4819(8) 0.069(2) Uani 1 1 d . U . . .
H7 H 0.7132 0.5894 0.4999 0.083 Uiso 1 1 calc R . . . .
C8 C 0.6945(10) 0.5776(9) 0.4105(8) 0.071(2) Uani 1 1 d . U . . .
H8 H 0.7213 0.6160 0.3818 0.085 Uiso 1 1 calc R . . . .
C9 C 0.6612(10) 0.5369(9) 0.3825(8) 0.069(2) Uani 1 1 d . U . . .
H9 H 0.6637 0.5464 0.3341 0.083 Uiso 1 1 calc R . . . .
C10 C 0.6231(10) 0.4807(9) 0.4276(7) 0.066(2) Uani 1 1 d . U . . .
H10 H 0.6004 0.4502 0.4104 0.080 Uiso 1 1 calc R . . . .
C11 C 0.6197(9) 0.4708(8) 0.4989(7) 0.0624(19) Uani 1 1 d . U . . .
C12 C 0.5806(10) 0.4073(8) 0.5486(7) 0.063(2) Uani 1 1 d . U . . .
H12A H 0.5268 0.4066 0.5419 0.076 Uiso 1 1 calc R . . . .
H12B H 0.6188 0.3618 0.5352 0.076 Uiso 1 1 calc R . . . .
C13 C 0.7721(9) 0.3168(9) 1.0070(8) 0.068(2) Uani 1 1 d . U . . .
H13 H 0.7553 0.3673 1.0008 0.082 Uiso 1 1 calc R . . . .
C14 C 0.7463(10) 0.2816(9) 1.0774(8) 0.072(2) Uani 1 1 d . U . . .
H14 H 0.7108 0.3059 1.1170 0.087 Uiso 1 1 calc R . . . .
C15 C 0.7779(11) 0.2071(10) 1.0834(9) 0.080(2) Uani 1 1 d . U . . .
H15 H 0.7635 0.1809 1.1295 0.096 Uiso 1 1 calc R . . . .
C16 C 0.8266(11) 0.1711(10) 1.0285(9) 0.081(2) Uani 1 1 d . U . . .
H16 H 0.8479 0.1214 1.0354 0.098 Uiso 1 1 calc R . . . .
C17 C 0.8455(10) 0.2110(9) 0.9580(9) 0.075(2) Uani 1 1 d . U . . .
C18 C 0.9056(11) 0.1747(9) 0.8882(8) 0.080(2) Uani 1 1 d . U . . .
H18A H 0.9653 0.1705 0.8840 0.095 Uiso 1 1 calc R . . . .
H18B H 0.8941 0.1261 0.8907 0.095 Uiso 1 1 calc R . . . .
C19 C 1.0676(11) 0.2851(11) 0.7266(10) 0.095(3) Uani 1 1 d . U . . .
H19 H 1.0452 0.2683 0.6972 0.114 Uiso 1 1 calc R . . . .
C20 C 1.1564(11) 0.2694(12) 0.7130(10) 0.098(3) Uani 1 1 d . U . . .
H20 H 1.1920 0.2403 0.6772 0.117 Uiso 1 1 calc R . . . .
C21 C 1.1892(11) 0.2977(11) 0.7532(10) 0.095(3) Uani 1 1 d . U . . .
H21 H 1.2479 0.2872 0.7454 0.114 Uiso 1 1 calc R . . . .
C22 C 1.1384(10) 0.3402(11) 0.8038(10) 0.091(3) Uani 1 1 d . U . . .
H22 H 1.1617 0.3609 0.8297 0.109 Uiso 1 1 calc R . . . .
C23 C 1.0484(10) 0.3539(11) 0.8180(9) 0.088(2) Uani 1 1 d . U . . .
C24 C 0.9874(10) 0.3976(10) 0.8751(9) 0.080(2) Uani 1 1 d . U . . .
H24A H 0.9844 0.3704 0.9224 0.096 Uiso 1 1 calc R . . . .
H24B H 1.0079 0.4425 0.8720 0.096 Uiso 1 1 calc R . . . .
C25 C 0.6505(14) 0.7835(10) 0.6962(12) 0.112(2) Uani 1 1 d D U . . .
C26A C 0.597(2) 0.8594(13) 0.6930(13) 0.125(3) Uani 0.588(12) 1 d D U P A 1
C26B C 0.598(3) 0.8583(17) 0.689(2) 0.125(3) Uani 0.412(12) 1 d D U P A 2
C27A C 0.5673(19) 0.8713(16) 0.6281(15) 0.128(3) Uani 0.588(12) 1 d D U P A 1
C27B C 0.6188(19) 0.895(2) 0.612(2) 0.127(3) Uani 0.412(12) 1 d D U P A 2
C28A C 0.641(2) 0.918(2) 0.7024(19) 0.127(3) Uani 0.588(12) 1 d D U P A 1
C28B C 0.585(4) 0.894(2) 0.755(2) 0.126(3) Uani 0.412(12) 1 d D U P A 2
C29A C 0.526(2) 0.859(2) 0.7659(18) 0.127(3) Uani 0.588(12) 1 d D U P A 1
C29B C 0.509(3) 0.850(3) 0.6993(19) 0.127(3) Uani 0.412(12) 1 d D U P A 2
C30 C 0.4637(16) 0.8111(13) 0.7707(12) 0.130(3) Uani 1 1 d D U . . .
C31 C 0.9394(11) 0.6161(10) 0.8556(10) 0.083(2) Uani 1 1 d . U . . .
C32 C 1.0123(12) 0.6376(10) 0.8698(10) 0.090(2) Uani 1 1 d . U . . .
C33 C 0.9762(11) 0.7175(11) 0.8927(11) 0.096(3) Uani 1 1 d D U . . .
C34 C 1.0425(12) 0.5872(10) 0.9227(10) 0.091(3) Uani 1 1 d . U . . .
C35 C 1.0893(18) 0.6407(18) 0.7832(16) 0.156(7) Uani 1 1 d . U . . .
C36 C 1.1304(18) 0.5547(18) 0.7674(16) 0.156(7) Uani 1 1 d . U . . .
C37 C 0.8044(14) 0.0451(10) 0.8158(12) 0.132(3) Uani 1 1 d D U . . .
C38 C 0.8158(17) -0.0244(11) 0.8639(11) 0.154(3) Uani 1 1 d D U . . .
C39 C 0.7784(17) -0.0739(12) 0.8396(13) 0.155(4) Uani 1 1 d D U . . .
C40 C 0.9148(18) -0.0490(15) 0.8324(13) 0.166(4) Uani 1 1 d D U . . .
C41 C 0.798(2) -0.0102(14) 0.9395(12) 0.161(4) Uani 1 1 d D U . . .
C42 C 0.718(2) 0.0389(16) 0.9654(17) 0.177(6) Uani 1 1 d D U . . .
C43 C 0.5579(12) 0.2070(8) 0.6077(10) 0.100(2) Uani 1 1 d D U . . .
C44 C 0.5281(12) 0.1864(11) 0.5530(9) 0.114(2) Uani 1 1 d D U . . .
C45 C 0.4353(13) 0.2246(11) 0.5661(10) 0.112(3) Uani 1 1 d D U . . .
C46 C 0.5377(17) 0.1050(12) 0.5672(12) 0.125(3) Uani 1 1 d D U . . .
C47 C 0.5839(13) 0.2163(12) 0.4792(10) 0.117(3) Uani 1 1 d D U . . .
C48 C 0.6784(14) 0.2171(14) 0.4535(12) 0.130(5) Uani 1 1 d D U . . .
C49 C 0.6811(8) 0.2769(7) 0.8239(7) 0.048(3) Uani 1 1 d . . . . .
C50 C 0.5803(9) 0.2947(7) 0.8550(7) 0.057(3) Uani 1 1 d . . . . .
C51 C 0.5408(10) 0.2399(7) 0.8337(8) 0.065(4) Uani 1 1 d . . . . .
H51A H 0.5575 0.1911 0.8560 0.078 Uiso 1 1 calc R . . . .
H51B H 0.4788 0.2524 0.8523 0.078 Uiso 1 1 calc R . . . .
C52 C 0.5469(8) 0.3723(6) 0.8267(5) 0.045(3) Uani 1 1 d . . . . .
H52A H 0.4848 0.3810 0.8457 0.054 Uiso 1 1 calc R . . . .
H52B H 0.5666 0.4064 0.8454 0.054 Uiso 1 1 calc R . . . .
C53 C 0.5501(9) 0.2903(7) 0.9395(6) 0.053(3) Uani 1 1 d . . . . .
H53A H 0.5616 0.3331 0.9522 0.064 Uiso 1 1 calc R . . . .
H53B H 0.4885 0.2921 0.9580 0.064 Uiso 1 1 calc R . . . .
C54 C 0.5926(13) 0.2213(9) 0.9777(9) 0.091(5) Uani 1 1 d . . . . .
H54A H 0.5814 0.1785 0.9658 0.136 Uiso 1 1 calc GR . . . .
H54B H 0.5696 0.2224 1.0293 0.136 Uiso 1 1 calc GR . . . .
H54C H 0.6534 0.2201 0.9617 0.136 Uiso 1 1 calc GR . . . .
C55 C 0.6512(7) 0.5560(7) 0.8002(6) 0.047(3) Uani 1 1 d . . . . .
C56 C 0.6272(8) 0.5468(7) 0.8838(6) 0.049(3) Uani 1 1 d . . . . .
C57 C 0.6660(7) 0.4675(7) 0.9064(6) 0.042(3) Uani 1 1 d . . . . .
H57A H 0.6517 0.4599 0.9588 0.050 Uiso 1 1 calc R . . . .
H57B H 0.6396 0.4342 0.8932 0.050 Uiso 1 1 calc R . . . .
C58 C 0.6590(9) 0.5995(7) 0.9118(7) 0.056(3) Uani 1 1 d . . . . .
H58A H 0.6294 0.6486 0.9022 0.067 Uiso 1 1 calc R . . . .
H58B H 0.6452 0.5878 0.9640 0.067 Uiso 1 1 calc R . . . .
C59 C 0.5296(8) 0.5567(8) 0.9157(7) 0.054(3) Uani 1 1 d . . . . .
H59A H 0.5127 0.5588 0.9675 0.065 Uiso 1 1 calc R . . . .
H59B H 0.5112 0.5142 0.9092 0.065 Uiso 1 1 calc R . . . .
C60 C 0.4828(8) 0.6263(8) 0.8811(7) 0.061(4) Uani 1 1 d . . . . .
H60A H 0.4910 0.6209 0.8318 0.091 Uiso 1 1 calc GR . . . .
H60B H 0.5057 0.6680 0.8819 0.091 Uiso 1 1 calc GR . . . .
H60C H 0.4226 0.6332 0.9082 0.091 Uiso 1 1 calc GR . . . .
C61 C 0.8792(8) 0.5078(8) 0.7067(7) 0.054(3) Uani 1 1 d . . . . .
C62 C 0.9030(8) 0.5406(9) 0.6284(6) 0.059(4) Uani 1 1 d . . . . .
C63 C 0.8957(11) 0.6252(10) 0.6178(8) 0.077(5) Uani 1 1 d . . . . .
H63A H 0.9353 0.6381 0.6368 0.092 Uiso 1 1 calc R . . . .
H63B H 0.9111 0.6428 0.5664 0.092 Uiso 1 1 calc R . . . .
C64 C 0.8457(8) 0.5200(8) 0.5910(7) 0.057(3) Uani 1 1 d . . . . .
H64A H 0.8594 0.5439 0.5415 0.068 Uiso 1 1 calc R . . . .
H64B H 0.8590 0.4676 0.5890 0.068 Uiso 1 1 calc R . . . .
C65 C 0.9959(9) 0.5055(10) 0.5922(7) 0.072(4) Uani 1 1 d . . . . .
H65A H 1.0157 0.5299 0.5431 0.087 Uiso 1 1 calc R . . . .
H65B H 0.9971 0.4548 0.5886 0.087 Uiso 1 1 calc R . . . .
C66 C 1.0595(10) 0.5080(11) 0.6314(7) 0.082(5) Uani 1 1 d . . . . .
H66A H 1.1033 0.5347 0.5996 0.123 Uiso 1 1 calc GR . . . .
H66B H 1.0854 0.4590 0.6445 0.123 Uiso 1 1 calc GR . . . .
H66C H 1.0294 0.5317 0.6744 0.123 Uiso 1 1 calc GR . . . .
C67 C 0.7603(9) 0.3215(10) 0.6261(7) 0.063(4) Uani 1 1 d . . . . .
C68 C 0.8567(8) 0.2850(7) 0.5949(6) 0.053(3) Uani 1 1 d . . . . .
C69 C 0.9063(10) 0.3096(9) 0.6377(8) 0.073(4) Uani 1 1 d . . . . .
H69A H 0.9669 0.2896 0.6183 0.088 Uiso 1 1 calc R . . . .
H69B H 0.9001 0.3625 0.6301 0.088 Uiso 1 1 calc R . . . .
C70 C 0.8668(10) 0.2029(8) 0.6030(8) 0.070(4) Uani 1 1 d . . . . .
H70A H 0.8377 0.1901 0.5740 0.084 Uiso 1 1 calc R . . . .
H70B H 0.9272 0.1828 0.5833 0.084 Uiso 1 1 calc R . . . .
C71 C 0.8885(9) 0.3184(8) 0.5132(7) 0.062(4) Uani 1 1 d . . . . .
H71A H 0.8883 0.3700 0.5119 0.074 Uiso 1 1 calc R . . . .
H71B H 0.9475 0.2954 0.4918 0.074 Uiso 1 1 calc R . . . .
C72 C 0.8397(12) 0.3117(11) 0.4663(8) 0.093(5) Uani 1 1 d . . . . .
H72A H 0.8745 0.3185 0.4162 0.140 Uiso 1 1 calc GR . . . .
H72B H 0.7886 0.3482 0.4748 0.140 Uiso 1 1 calc GR . . . .
H72C H 0.8243 0.2639 0.4775 0.140 Uiso 1 1 calc GR . . . .
C73 C 0.7877(17) 0.7325(14) 0.4805(13) 0.140(5) Uani 1 1 d D U . . .
C74 C 0.8617(17) 0.7716(16) 0.4652(15) 0.156(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Dy1 Mn1 3.411(2) . ?
Dy1 Mn4 3.426(2) . ?
Dy1 O1 2.349(8) . ?
Dy1 O2 2.360(8) . ?
Dy1 O22 2.396(8) . ?
Dy1 O24 2.323(7) . ?
Dy1 O30 2.392(8) . ?
Dy1 O32 2.313(9) . ?
Dy1 N1 2.538(11) . ?
Dy1 N2 2.535(10) . ?
Dy2 Mn2 3.394(2) . ?
Dy2 Mn3 3.393(2) . ?
Dy2 O3 2.340(11) . ?
Dy2 O4 2.313(9) . ?
Dy2 O21 2.315(8) . ?
Dy2 O27 2.421(8) . ?
Dy2 O28 2.331(9) . ?
Dy2 O35 2.432(9) . ?
Dy2 N3 2.554(12) . ?
Dy2 N4 2.540(13) . ?
Dy3 Mn3 3.529(2) . ?
Dy3 Mn4 3.495(2) . ?
Dy3 O1W 2.348(10) . ?
Dy3 O2W 2.399(12) . ?
Dy3 O6 2.322(13) . ?
Dy3 O8 2.299(10) . ?
Dy3 O25 2.422(8) . ?
Dy3 O26 2.295(8) . ?
Dy3 O29 2.415(10) . ?
Dy3 O31 2.330(8) . ?
Dy4 Mn1 3.506(2) . ?
Dy4 Mn2 3.513(3) . ?
Dy4 O3W 2.365(11) . ?
Dy4 O4W 2.386(12) . ?
Dy4 O13 2.243(15) . ?
Dy4 O16 2.281(10) . ?
Dy4 O20 2.422(8) . ?
Dy4 O23 2.322(10) . ?
Dy4 O33 2.453(9) . ?
Dy4 O34 2.312(10) . ?
Mn1 O2 1.910(9) . ?
Mn1 O5W 2.304(10) . ?
Mn1 O17 1.939(9) . ?
Mn1 O22 1.886(8) . ?
Mn1 O23 1.904(9) . ?
Mn1 O33 2.322(9) . ?
Mn2 O3 1.924(10) . ?
Mn2 O6W 2.260(14) . ?
Mn2 O12 1.930(14) . ?
Mn2 O20 2.382(9) . ?
Mn2 O34 1.906(10) . ?
Mn2 O35 1.894(10) . ?
Mn3 O4 1.925(10) . ?
Mn3 O7W 2.239(8) . ?
Mn3 O9 1.966(9) . ?
Mn3 O26 1.939(9) . ?
Mn3 O27 1.889(8) . ?
Mn3 O29 2.336(9) . ?
Mn4 O1 1.928(9) . ?
Mn4 O5 1.955(14) . ?
Mn4 O25 2.318(8) . ?
Mn4 O30 1.936(10) . ?
Mn4 O31 1.891(9) . ?
Mn4 N5 2.275(19) . ?
O1 C6 1.344(16) . ?
O2 C12 1.427(15) . ?
O3 C18 1.385(18) . ?
O4 C24 1.372(17) . ?
O5 C25 1.23(2) . ?
O6 C25 1.27(2) . ?
O6A C27A 1.496(19) . ?
O6B C27B 1.51(2) . ?
O7A C28A 1.506(19) . ?
O7B C28B 1.49(2) . ?
O8 C31 1.262(19) . ?
O9 C31 1.276(19) . ?
O10 C34 1.453(18) . ?
O11A C33 1.552(18) . ?
O11B C33 1.493(16) . ?
O12 C37 1.383(16) . ?
O13 C37 1.351(16) . ?
O14 C40 1.455(13) . ?
O15A C39 1.477(18) . ?
O15B C39 1.556(18) . ?
O16 C43 1.360(14) . ?
O17 C43 1.371(14) . ?
O18A C45 1.514(18) . ?
O18B C45 1.504(13) . ?
O19A C46 1.501(19) . ?
O19B C46 1.487(17) . ?
O20 C49 1.206(14) . ?
O21 C49 1.254(14) . ?
O22 C52 1.458(13) . ?
O23 C51 1.406(16) . ?
O24 C55 1.241(14) . ?
O25 C55 1.283(14) . ?
O26 C58 1.424(15) . ?
O27 C57 1.392(13) . ?
O28 C61 1.238(15) . ?
O29 C61 1.310(16) . ?
O30 C64 1.390(15) . ?
O31 C63 1.382(19) . ?
O32 C67 1.227(17) . ?
O33 C67 1.272(17) . ?
O34 C70 1.394(17) . ?
O35 C69 1.360(17) . ?
N1 C1 1.317(17) . ?
N1 C5 1.313(17) . ?
N2 C7 1.330(18) . ?
N2 C11 1.289(16) . ?
N3 C13 1.341(18) . ?
N3 C17 1.36(2) . ?
N4 C19 1.35(2) . ?
N4 C23 1.36(2) . ?
N5 C73 1.134(17) . ?
C1 C2 1.45(2) . ?
C2 C3 1.31(2) . ?
C3 C4 1.41(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.538(19) . ?
C7 C8 1.360(19) . ?
C8 C9 1.344(19) . ?
C9 C10 1.37(2) . ?
C10 C11 1.373(18) . ?
C11 C12 1.52(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.31(2) . ?
C16 C17 1.42(2) . ?
C17 C18 1.57(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.36(3) . ?
C21 C22 1.33(2) . ?
C22 C23 1.42(2) . ?
C23 C24 1.47(2) . ?
C25 C26A 1.515(19) . ?
C25 C26B 1.50(2) . ?
C26A C27A 1.504(19) . ?
C26A C28A 1.537(19) . ?
C26A C29A 1.518(19) . ?
C26B C27B 1.495(19) . ?
C26B C28B 1.52(2) . ?
C26B C29B 1.49(2) . ?
C29A C30 1.513(19) . ?
C29B C30 1.490(18) . ?
C31 C32 1.51(2) . ?
C32 C33 1.58(3) . ?
C32 C34 1.43(2) . ?
C32 C35 1.75(3) . ?
C35 C36 1.66(4) . ?
C37 C38 1.488(13) . ?
C38 C39 1.473(18) . ?
C38 C40 1.561(18) . ?
C38 C41 1.487(13) . ?
C41 C42 1.451(18) . ?
C43 C44 1.492(12) . ?
C44 C45 1.526(17) . ?
C44 C46 1.49(3) . ?
C44 C47 1.518(13) . ?
C47 C48 1.502(13) . ?
C49 C50 1.575(19) . ?
C50 C51 1.542(17) . ?
C50 C52 1.523(18) . ?
C50 C53 1.560(17) . ?
C53 C54 1.54(2) . ?
C55 C56 1.545(16) . ?
C56 C57 1.546(17) . ?
C56 C58 1.501(16) . ?
C56 C59 1.528(17) . ?
C59 C60 1.550(19) . ?
C61 C62 1.504(18) . ?
C62 C63 1.55(2) . ?
C62 C64 1.560(17) . ?
C62 C65 1.53(2) . ?
C65 C66 1.550(19) . ?
C67 C68 1.57(2) . ?
C68 C69 1.57(2) . ?
C68 C70 1.51(2) . ?
C68 C71 1.570(17) . ?
C71 C72 1.48(2) . ?
C73 C74 1.510(18) . ?

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
Mn1 Dy1 Mn4 176.93(5) . . ?
O1 Dy1 Mn1 149.1(2) . . ?
O1 Dy1 Mn4 32.8(2) . . ?
O1 Dy1 O2 122.4(3) . . ?
O1 Dy1 O22 142.1(3) . . ?
O1 Dy1 O30 63.4(3) . . ?
O1 Dy1 N1 63.9(3) . . ?
O1 Dy1 N2 75.3(3) . . ?
O2 Dy1 Mn1 32.6(2) . . ?
O2 Dy1 Mn4 150.4(2) . . ?
O2 Dy1 O22 62.6(3) . . ?
O2 Dy1 O30 143.4(3) . . ?
O2 Dy1 N1 80.2(3) . . ?
O2 Dy1 N2 65.0(3) . . ?
O22 Dy1 Mn1 32.27(18) . . ?
O22 Dy1 Mn4 144.85(18) . . ?
O22 Dy1 N1 82.1(3) . . ?
O22 Dy1 N2 127.1(3) . . ?
O24 Dy1 Mn1 108.89(18) . . ?
O24 Dy1 Mn4 68.20(18) . . ?
O24 Dy1 O1 81.9(3) . . ?
O24 Dy1 O2 137.0(3) . . ?
O24 Dy1 O22 76.7(3) . . ?
O24 Dy1 O30 77.5(3) . . ?
O24 Dy1 N1 81.3(3) . . ?
O24 Dy1 N2 155.7(3) . . ?
O30 Dy1 Mn1 146.2(2) . . ?
O30 Dy1 Mn4 33.2(2) . . ?
O30 Dy1 O22 138.4(3) . . ?
O30 Dy1 N1 125.1(3) . . ?
O30 Dy1 N2 84.7(3) . . ?
O32 Dy1 Mn1 69.5(2) . . ?
O32 Dy1 Mn4 110.0(2) . . ?
O32 Dy1 O1 136.7(3) . . ?
O32 Dy1 O2 80.6(3) . . ?
O32 Dy1 O22 79.9(3) . . ?
O32 Dy1 O24 106.3(3) . . ?
O32 Dy1 O30 76.8(3) . . ?
O32 Dy1 N1 158.1(3) . . ?
O32 Dy1 N2 85.3(3) . . ?
N1 Dy1 Mn1 88.6(2) . . ?
N1 Dy1 Mn4 91.8(2) . . ?
N2 Dy1 Mn1 95.1(3) . . ?
N2 Dy1 Mn4 87.8(3) . . ?
N2 Dy1 N1 96.0(4) . . ?
Mn3 Dy2 Mn2 178.41(6) . . ?
O3 Dy2 Mn2 33.2(2) . . ?
O3 Dy2 Mn3 148.3(2) . . ?
O3 Dy2 O27 144.1(3) . . ?
O3 Dy2 O35 63.4(3) . . ?
O3 Dy2 N3 64.6(4) . . ?
O3 Dy2 N4 75.8(5) . . ?
O4 Dy2 Mn2 148.5(3) . . ?
O4 Dy2 Mn3 33.1(2) . . ?
O4 Dy2 O3 119.4(4) . . ?
O4 Dy2 O21 136.0(3) . . ?
O4 Dy2 O27 63.1(3) . . ?
O4 Dy2 O28 83.3(3) . . ?
O4 Dy2 O35 144.3(3) . . ?
O4 Dy2 N3 77.2(4) . . ?
O4 Dy2 N4 64.4(4) . . ?
O21 Dy2 Mn2 69.7(2) . . ?
O21 Dy2 Mn3 109.1(2) . . ?
O21 Dy2 O3 84.0(3) . . ?
O21 Dy2 O27 76.3(3) . . ?
O21 Dy2 O28 105.3(3) . . ?
O21 Dy2 O35 78.5(3) . . ?
O21 Dy2 N3 81.7(3) . . ?
O21 Dy2 N4 157.7(4) . . ?
O27 Dy2 Mn2 146.05(18) . . ?
O27 Dy2 Mn3 32.83(18) . . ?
O27 Dy2 O35 138.1(3) . . ?
O27 Dy2 N3 82.9(3) . . ?
O27 Dy2 N4 125.9(4) . . ?
O28 Dy2 Mn2 109.9(2) . . ?
O28 Dy2 Mn3 69.2(2) . . ?
O28 Dy2 O3 136.7(3) . . ?
O28 Dy2 O27 78.1(3) . . ?
O28 Dy2 O35 76.9(3) . . ?
O28 Dy2 N3 157.4(4) . . ?
O28 Dy2 N4 83.7(4) . . ?
O35 Dy2 Mn2 33.0(2) . . ?
O35 Dy2 Mn3 146.1(2) . . ?
O35 Dy2 N3 125.7(4) . . ?
O35 Dy2 N4 83.9(4) . . ?
N3 Dy2 Mn2 92.7(3) . . ?
N3 Dy2 Mn3 88.2(3) . . ?
N4 Dy2 Mn2 88.0(4) . . ?
N4 Dy2 Mn3 93.1(4) . . ?
N4 Dy2 N3 97.8(4) . . ?
Mn4 Dy3 Mn3 108.99(5) . . ?
O1W Dy3 Mn3 133.8(3) . . ?
O1W Dy3 Mn4 99.1(3) . . ?
O1W Dy3 O2W 88.6(5) . . ?
O1W Dy3 O25 139.0(3) . . ?
O1W Dy3 O29 112.7(4) . . ?
O2W Dy3 Mn3 96.9(4) . . ?
O2W Dy3 Mn4 133.8(4) . . ?
O2W Dy3 O25 111.0(4) . . ?
O2W Dy3 O29 137.0(5) . . ?
O6 Dy3 Mn3 149.0(3) . . ?
O6 Dy3 Mn4 65.1(3) . . ?
O6 Dy3 O1W 76.3(5) . . ?
O6 Dy3 O2W 72.9(5) . . ?
O6 Dy3 O25 75.8(3) . . ?
O6 Dy3 O29 146.4(3) . . ?
O6 Dy3 O31 77.9(4) . . ?
O8 Dy3 Mn3 64.5(3) . . ?
O8 Dy3 Mn4 148.0(3) . . ?
O8 Dy3 O1W 72.1(4) . . ?
O8 Dy3 O2W 77.7(5) . . ?
O8 Dy3 O6 136.9(4) . . ?
O8 Dy3 O25 145.5(3) . . ?
O8 Dy3 O29 74.5(4) . . ?
O8 Dy3 O31 120.2(4) . . ?
O25 Dy3 Mn3 81.10(19) . . ?
O25 Dy3 Mn4 41.36(19) . . ?
O26 Dy3 Mn3 30.5(2) . . ?
O26 Dy3 Mn4 112.71(19) . . ?
O26 Dy3 O1W 147.8(3) . . ?
O26 Dy3 O2W 73.2(4) . . ?
O26 Dy3 O6 120.8(4) . . ?
O26 Dy3 O8 78.1(3) . . ?
O26 Dy3 O25 73.1(3) . . ?
O26 Dy3 O29 69.5(3) . . ?
O26 Dy3 O31 131.7(3) . . ?
O29 Dy3 Mn3 41.2(2) . . ?
O29 Dy3 Mn4 81.3(2) . . ?
O29 Dy3 O25 77.7(3) . . ?
O31 Dy3 Mn3 112.9(2) . . ?
O31 Dy3 Mn4 30.3(2) . . ?
O31 Dy3 O1W 75.7(4) . . ?
O31 Dy3 O2W 149.4(5) . . ?
O31 Dy3 O25 69.5(3) . . ?
O31 Dy3 O29 73.6(3) . . ?
Mn1 Dy4 Mn2 109.51(5) . . ?
O3W Dy4 Mn1 134.2(3) . . ?
O3W Dy4 Mn2 99.4(4) . . ?
O3W Dy4 O4W 86.0(5) . . ?
O3W Dy4 O20 139.8(4) . . ?
O3W Dy4 O33 114.5(4) . . ?
O4W Dy4 Mn1 97.1(4) . . ?
O4W Dy4 Mn2 134.6(4) . . ?
O4W Dy4 O20 111.1(4) . . ?
O4W Dy4 O33 137.3(4) . . ?
O13 Dy4 Mn1 149.5(4) . . ?
O13 Dy4 Mn2 65.7(4) . . ?
O13 Dy4 O3W 74.8(5) . . ?
O13 Dy4 O4W 72.6(6) . . ?
O13 Dy4 O16 134.4(4) . . ?
O13 Dy4 O20 76.4(4) . . ?
O13 Dy4 O23 121.2(5) . . ?
O13 Dy4 O33 146.7(4) . . ?
O13 Dy4 O34 78.5(5) . . ?
O16 Dy4 Mn1 65.2(3) . . ?
O16 Dy4 Mn2 149.9(3) . . ?
O16 Dy4 O3W 72.0(5) . . ?
O16 Dy4 O4W 74.7(5) . . ?
O16 Dy4 O20 146.3(4) . . ?
O16 Dy4 O23 77.6(4) . . ?
O16 Dy4 O33 76.9(4) . . ?
O16 Dy4 O34 121.8(4) . . ?
O20 Dy4 Mn1 81.2(2) . . ?
O20 Dy4 Mn2 42.6(2) . . ?
O20 Dy4 O33 77.9(3) . . ?
O23 Dy4 Mn1 30.3(2) . . ?
O23 Dy4 Mn2 113.4(2) . . ?
O23 Dy4 O3W 147.0(4) . . ?
O23 Dy4 O4W 73.8(4) . . ?
O23 Dy4 O20 72.9(3) . . ?
O23 Dy4 O33 69.4(3) . . ?
O33 Dy4 Mn1 41.3(2) . . ?
O33 Dy4 Mn2 81.1(2) . . ?
O34 Dy4 Mn1 113.0(2) . . ?
O34 Dy4 Mn2 30.1(3) . . ?
O34 Dy4 O3W 76.7(4) . . ?
O34 Dy4 O4W 149.4(4) . . ?
O34 Dy4 O20 70.6(3) . . ?
O34 Dy4 O23 132.0(3) . . ?
O34 Dy4 O33 73.3(3) . . ?
Dy1 Mn1 Dy4 118.96(6) . . ?
O2 Mn1 Dy1 41.8(2) . . ?
O2 Mn1 Dy4 135.2(3) . . ?
O2 Mn1 O5W 101.6(4) . . ?
O2 Mn1 O17 90.8(4) . . ?
O2 Mn1 O33 92.3(4) . . ?
O5W Mn1 Dy1 115.0(3) . . ?
O5W Mn1 Dy4 120.6(3) . . ?
O5W Mn1 O33 164.4(4) . . ?
O17 Mn1 Dy1 131.0(4) . . ?
O17 Mn1 Dy4 83.2(4) . . ?
O17 Mn1 O5W 79.8(5) . . ?
O17 Mn1 O33 93.1(5) . . ?
O22 Mn1 Dy1 42.7(2) . . ?
O22 Mn1 Dy4 105.9(3) . . ?
O22 Mn1 O2 81.3(3) . . ?
O22 Mn1 O5W 96.9(4) . . ?
O22 Mn1 O17 170.7(4) . . ?
O22 Mn1 O23 94.4(4) . . ?
O22 Mn1 O33 92.1(3) . . ?
O23 Mn1 Dy1 131.1(3) . . ?
O23 Mn1 Dy4 38.0(3) . . ?
O23 Mn1 O2 170.6(4) . . ?
O23 Mn1 O5W 87.2(4) . . ?
O23 Mn1 O17 94.1(4) . . ?
O23 Mn1 O33 79.4(4) . . ?
O33 Mn1 Dy1 80.1(2) . . ?
O33 Mn1 Dy4 44.2(2) . . ?
Dy2 Mn2 Dy4 118.80(7) . . ?
O3 Mn2 Dy2 41.7(3) . . ?
O3 Mn2 Dy4 137.8(3) . . ?
O3 Mn2 O6W 96.4(5) . . ?
O3 Mn2 O12 91.0(5) . . ?
O3 Mn2 O20 95.5(4) . . ?
O6W Mn2 Dy2 110.6(4) . . ?
O6W Mn2 Dy4 124.3(4) . . ?
O6W Mn2 O20 167.7(5) . . ?
O12 Mn2 Dy2 129.6(4) . . ?
O12 Mn2 Dy4 81.7(5) . . ?
O12 Mn2 O6W 86.3(7) . . ?
O12 Mn2 O20 90.6(6) . . ?
O20 Mn2 Dy2 80.5(2) . . ?
O20 Mn2 Dy4 43.5(2) . . ?
O34 Mn2 Dy2 132.0(3) . . ?
O34 Mn2 Dy4 37.5(3) . . ?
O34 Mn2 O3 172.6(5) . . ?
O34 Mn2 O6W 89.9(5) . . ?
O34 Mn2 O12 93.3(5) . . ?
O34 Mn2 O20 78.4(4) . . ?
O35 Mn2 Dy2 44.3(3) . . ?
O35 Mn2 Dy4 104.1(3) . . ?
O35 Mn2 O3 82.2(4) . . ?
O35 Mn2 O6W 93.2(5) . . ?
O35 Mn2 O12 173.1(5) . . ?
O35 Mn2 O20 91.2(3) . . ?
O35 Mn2 O34 93.6(4) . . ?
Dy2 Mn3 Dy3 119.13(6) . . ?
O4 Mn3 Dy2 41.0(2) . . ?
O4 Mn3 Dy3 137.8(3) . . ?
O4 Mn3 O7W 96.6(4) . . ?
O4 Mn3 O9 91.4(4) . . ?
O4 Mn3 O26 171.2(4) . . ?
O4 Mn3 O29 95.8(4) . . ?
O7W Mn3 Dy2 110.4(3) . . ?
O7W Mn3 Dy3 124.2(3) . . ?
O7W Mn3 O29 167.1(4) . . ?
O9 Mn3 Dy2 129.1(3) . . ?
O9 Mn3 Dy3 81.4(3) . . ?
O9 Mn3 O7W 87.0(4) . . ?
O9 Mn3 O29 89.2(4) . . ?
O26 Mn3 Dy2 131.4(2) . . ?
O26 Mn3 Dy3 36.9(2) . . ?
O26 Mn3 O7W 90.7(4) . . ?
O26 Mn3 O9 94.0(4) . . ?
O26 Mn3 O29 77.2(3) . . ?
O27 Mn3 Dy2 44.0(3) . . ?
O27 Mn3 Dy3 104.6(3) . . ?
O27 Mn3 O4 81.1(4) . . ?
O27 Mn3 O7W 93.2(3) . . ?
O27 Mn3 O9 172.5(4) . . ?
O27 Mn3 O26 93.6(4) . . ?
O27 Mn3 O29 92.2(3) . . ?
O29 Mn3 Dy2 81.5(2) . . ?
O29 Mn3 Dy3 42.9(2) . . ?
Dy1 Mn4 Dy3 120.06(6) . . ?
O1 Mn4 Dy1 41.2(3) . . ?
O1 Mn4 Dy3 138.6(3) . . ?
O1 Mn4 O5 91.0(4) . . ?
O1 Mn4 O25 96.0(3) . . ?
O1 Mn4 O30 80.3(4) . . ?
O1 Mn4 N5 96.0(6) . . ?
O5 Mn4 Dy1 129.0(4) . . ?
O5 Mn4 Dy3 81.1(3) . . ?
O5 Mn4 O25 88.8(4) . . ?
O5 Mn4 N5 85.8(7) . . ?
O25 Mn4 Dy1 81.9(2) . . ?
O25 Mn4 Dy3 43.67(19) . . ?
O30 Mn4 Dy1 42.6(3) . . ?
O30 Mn4 Dy3 105.3(3) . . ?
O30 Mn4 O5 171.2(5) . . ?
O30 Mn4 O25 91.8(3) . . ?
O30 Mn4 N5 95.3(6) . . ?
O31 Mn4 Dy1 132.0(3) . . ?
O31 Mn4 Dy3 38.4(3) . . ?
O31 Mn4 O1 172.8(4) . . ?
O31 Mn4 O5 94.4(5) . . ?
O31 Mn4 O25 79.4(3) . . ?
O31 Mn4 O30 94.3(4) . . ?
O31 Mn4 N5 89.1(6) . . ?
N5 Mn4 Dy1 110.7(5) . . ?
N5 Mn4 Dy3 123.5(5) . . ?
N5 Mn4 O25 166.9(5) . . ?
Mn4 O1 Dy1 106.0(4) . . ?
C6 O1 Dy1 124.6(8) . . ?
C6 O1 Mn4 128.5(8) . . ?
Mn1 O2 Dy1 105.6(3) . . ?
C12 O2 Dy1 123.3(7) . . ?
C12 O2 Mn1 119.7(8) . . ?
Mn2 O3 Dy2 105.1(4) . . ?
C18 O3 Dy2 126.8(9) . . ?
C18 O3 Mn2 127.0(10) . . ?
Mn3 O4 Dy2 106.0(4) . . ?
C24 O4 Dy2 125.8(10) . . ?
C24 O4 Mn3 127.0(10) . . ?
C25 O5 Mn4 131.2(13) . . ?
C25 O6 Dy3 137.1(12) . . ?
C31 O8 Dy3 139.7(10) . . ?
C31 O9 Mn3 129.3(10) . . ?
C37 O12 Mn2 132.8(13) . . ?
C37 O13 Dy4 143.3(13) . . ?
C43 O16 Dy4 142.1(10) . . ?
C43 O17 Mn1 131.6(9) . . ?
Mn2 O20 Dy4 94.0(3) . . ?
C49 O20 Dy4 134.2(8) . . ?
C49 O20 Mn2 121.8(8) . . ?
C49 O21 Dy2 140.6(9) . . ?
Mn1 O22 Dy1 105.0(3) . . ?
C52 O22 Dy1 134.0(6) . . ?
C52 O22 Mn1 120.9(7) . . ?
Mn1 O23 Dy4 111.7(4) . . ?
C51 O23 Dy4 114.2(8) . . ?
C51 O23 Mn1 123.9(8) . . ?
C55 O24 Dy1 143.2(7) . . ?
Mn4 O25 Dy3 95.0(3) . . ?
C55 O25 Dy3 133.0(7) . . ?
C55 O25 Mn4 121.5(7) . . ?
Mn3 O26 Dy3 112.6(4) . . ?
C58 O26 Dy3 115.1(7) . . ?
C58 O26 Mn3 121.5(7) . . ?
Mn3 O27 Dy2 103.1(3) . . ?
C57 O27 Dy2 134.4(7) . . ?
C57 O27 Mn3 122.2(7) . . ?
C61 O28 Dy2 144.3(8) . . ?
Mn3 O29 Dy3 95.9(4) . . ?
C61 O29 Dy3 132.3(8) . . ?
C61 O29 Mn3 123.5(8) . . ?
Mn4 O30 Dy1 104.2(4) . . ?
C64 O30 Dy1 136.4(8) . . ?
C64 O30 Mn4 118.5(8) . . ?
Mn4 O31 Dy3 111.4(4) . . ?
C63 O31 Dy3 113.7(8) . . ?
C63 O31 Mn4 124.8(9) . . ?
C67 O32 Dy1 142.1(9) . . ?
Mn1 O33 Dy4 94.4(3) . . ?
C67 O33 Dy4 133.4(9) . . ?
C67 O33 Mn1 124.1(9) . . ?
Mn2 O34 Dy4 112.4(5) . . ?
C70 O34 Dy4 114.7(9) . . ?
C70 O34 Mn2 121.5(9) . . ?
Mn2 O35 Dy2 102.7(4) . . ?
C69 O35 Dy2 132.8(9) . . ?
C69 O35 Mn2 123.8(9) . . ?
C1 N1 Dy1 123.6(9) . . ?
C5 N1 Dy1 119.0(9) . . ?
C5 N1 C1 117.3(13) . . ?
C7 N2 Dy1 124.8(9) . . ?
C11 N2 Dy1 121.4(9) . . ?
C11 N2 C7 113.8(12) . . ?
C13 N3 Dy2 125.5(10) . . ?
C13 N3 C17 116.0(13) . . ?
C17 N3 Dy2 118.2(10) . . ?
C19 N4 Dy2 125.2(12) . . ?
C19 N4 C23 117.4(15) . . ?
C23 N4 Dy2 117.4(11) . . ?
C73 N5 Mn4 147(2) . . ?
N1 C1 C2 120.3(14) . . ?
C3 C2 C1 121.7(15) . . ?
C2 C3 C4 117.9(15) . . ?
C5 C4 C3 116.4(14) . . ?
N1 C5 C4 125.9(13) . . ?
N1 C5 C6 115.0(13) . . ?
C4 C5 C6 119.0(13) . . ?
O1 C6 C5 109.6(11) . . ?
N2 C7 C8 125.8(14) . . ?
C9 C8 C7 118.5(15) . . ?
C8 C9 C10 117.9(13) . . ?
C11 C10 C9 118.0(13) . . ?
N2 C11 C10 126.0(14) . . ?
N2 C11 C12 115.5(11) . . ?
C10 C11 C12 118.4(12) . . ?
O2 C12 C11 112.2(10) . . ?
N3 C13 C14 125.8(16) . . ?
C15 C14 C13 114.2(16) . . ?
C16 C15 C14 124.3(16) . . ?
C15 C16 C17 117.4(17) . . ?
N3 C17 C16 122.1(15) . . ?
N3 C17 C18 115.4(14) . . ?
C16 C17 C18 122.2(15) . . ?
O3 C18 C17 107.1(13) . . ?
N4 C19 C20 122.4(18) . . ?
C21 C20 C19 118.5(19) . . ?
C22 C21 C20 120.8(18) . . ?
C21 C22 C23 119.7(18) . . ?
N4 C23 C22 120.8(17) . . ?
N4 C23 C24 116.0(14) . . ?
C22 C23 C24 123.1(17) . . ?
O4 C24 C23 111.5(13) . . ?
O5 C25 O6 125.4(18) . . ?
O5 C25 C26A 118.6(19) . . ?
O5 C25 C26B 116(2) . . ?
O6 C25 C26A 116.0(18) . . ?
O6 C25 C26B 119(2) . . ?
C25 C26A C28A 112(3) . . ?
C25 C26A C29A 104(2) . . ?
C27A C26A C25 108.4(19) . . ?
C27A C26A C28A 118(2) . . ?
C27A C26A C29A 115(3) . . ?
C29A C26A C28A 98(2) . . ?
C25 C26B C28B 107(3) . . ?
C27B C26B C25 114(3) . . ?
C27B C26B C28B 126(4) . . ?
C29B C26B C25 108(3) . . ?
C29B C26B C27B 97.7(14) . . ?
C29B C26B C28B 102(4) . . ?
O6A C27A C26A 112.2(18) . . ?
C26B C27B O6B 113(2) . . ?
O7A C28A C26A 99(2) . . ?
O7B C28B C26B 100(3) . . ?
C30 C29A C26A 111(3) . . ?
C30 C29B C26B 115(3) . . ?
O8 C31 O9 124.8(13) . . ?
O8 C31 C32 118.1(15) . . ?
O9 C31 C32 117.1(15) . . ?
C31 C32 C33 104.7(14) . . ?
C31 C32 C35 101.8(15) . . ?
C33 C32 C35 110.1(16) . . ?
C34 C32 C31 113.4(14) . . ?
C34 C32 C33 113.2(15) . . ?
C34 C32 C35 112.7(18) . . ?
O11A C33 C32 111.4(19) . . ?
O11B C33 C32 103.4(15) . . ?
C32 C34 O10 114.2(14) . . ?
C36 C35 C32 107(2) . . ?
O12 C37 C38 117.8(18) . . ?
O13 C37 O12 116.0(16) . . ?
O13 C37 C38 126.2(18) . . ?
C37 C38 C40 100(2) . . ?
C39 C38 C37 103.1(17) . . ?
C39 C38 C40 105.4(18) . . ?
C39 C38 C41 128(2) . . ?
C41 C38 C37 111.2(18) . . ?
C41 C38 C40 106(2) . . ?
C38 C39 O15A 100(2) . . ?
C38 C39 O15B 105.9(16) . . ?
O14 C40 C38 122(2) . . ?
C42 C41 C38 111(2) . . ?
O16 C43 O17 116.7(12) . . ?
O16 C43 C44 123.5(14) . . ?
O17 C43 C44 118.7(13) . . ?
C43 C44 C45 107.3(14) . . ?
C43 C44 C46 104.5(15) . . ?
C43 C44 C47 106.2(15) . . ?
C46 C44 C45 113.2(17) . . ?
C46 C44 C47 115.4(18) . . ?
C47 C44 C45 109.6(17) . . ?
O18A C45 C44 98.5(17) . . ?
O18B C45 C44 125.7(18) . . ?
O19B C46 C44 108.2(18) . . ?
C44 C46 O19A 103.6(19) . . ?
C48 C47 C44 128.5(18) . . ?
O20 C49 O21 127.3(13) . . ?
O20 C49 C50 119.6(10) . . ?
O21 C49 C50 112.9(12) . . ?
C51 C50 C49 110.5(11) . . ?
C51 C50 C53 109.1(10) . . ?
C52 C50 C49 110.7(10) . . ?
C52 C50 C51 109.5(11) . . ?
C52 C50 C53 106.9(10) . . ?
C53 C50 C49 110.1(10) . . ?
O23 C51 C50 112.0(10) . . ?
O22 C52 C50 114.3(9) . . ?
C54 C53 C50 114.9(12) . . ?
O24 C55 O25 125.1(10) . . ?
O24 C55 C56 118.3(10) . . ?
O25 C55 C56 116.1(10) . . ?
C55 C56 C57 106.7(10) . . ?
C58 C56 C55 114.1(10) . . ?
C58 C56 C57 109.7(10) . . ?
C58 C56 C59 109.7(11) . . ?
C59 C56 C55 107.6(10) . . ?
C59 C56 C57 109.0(9) . . ?
O27 C57 C56 114.5(10) . . ?
O26 C58 C56 112.7(11) . . ?
C56 C59 C60 113.7(10) . . ?
O28 C61 O29 121.4(12) . . ?
O28 C61 C62 119.4(13) . . ?
O29 C61 C62 119.2(12) . . ?
C61 C62 C63 113.7(12) . . ?
C61 C62 C64 110.0(11) . . ?
C61 C62 C65 106.2(11) . . ?
C63 C62 C64 109.1(11) . . ?
C65 C62 C63 109.4(12) . . ?
C65 C62 C64 108.3(11) . . ?
O31 C63 C62 110.7(11) . . ?
O30 C64 C62 113.0(10) . . ?
C62 C65 C66 115.4(11) . . ?
O32 C67 O33 124.1(14) . . ?
O32 C67 C68 117.0(13) . . ?
O33 C67 C68 118.9(14) . . ?
C67 C68 C69 106.8(10) . . ?
C67 C68 C71 105.9(11) . . ?
C70 C68 C67 111.4(12) . . ?
C70 C68 C69 111.2(12) . . ?
C70 C68 C71 112.0(10) . . ?
C71 C68 C69 109.3(11) . . ?
O35 C69 C68 112.8(12) . . ?
O34 C70 C68 115.2(11) . . ?
C72 C71 C68 117.4(12) . . ?
N5 C73 C74 133(3) . . ?

_smtbx_masks_special_details     ?
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 -0.518 0.000 -0.110 1614.0 381.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd4Mn4
_database_code_depnum_ccdc_archive 'CCDC 1976498'
loop_
_audit_author_name
_audit_author_address
xyzheng
;Anhui university
China
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H60 Gd4 Mn4 N5 O43'
_chemical_formula_sum            'C74 H123 Gd4 Mn4 N9 O56'
_chemical_formula_weight         2883.57
_chemical_melting_point          ?
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'
Gd Gd -8.8380 11.9157 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9426(14)
_cell_length_b                   18.9636(17)
_cell_length_c                   19.8755(17)
_cell_angle_alpha                78.846(7)
_cell_angle_beta                 69.215(6)
_cell_angle_gamma                77.089(7)
_cell_volume                     5773.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25734
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.80
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.835
_exptl_absorpt_correction_T_max  0.1873
_exptl_absorpt_correction_T_min  0.0144
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39369
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        61.499
_diffrn_reflns_theta_max         61.499
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10768
_reflns_number_total             17573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         4.055
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1296
_refine_ls_number_reflns         17573
_refine_ls_number_restraints     927
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1118
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2924
_refine_ls_wR_factor_ref         0.3391
_refine_special_details          ?
_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
2. Restrained distances
 C46-C45
 1.5 with sigma of 0.02
 C25A-C26 = C26-C25B
 1.5 with sigma of 0.02
 N5-C25A = N5-C25B
 1.15 with sigma of 0.02
 C50B-C49 = C50A-C49 = C49-C46 = C47-C46 = O19A-C47 = O20B-C48 = C48-C46 =
 O20A-C48 = C46-C45
 1.5 with sigma of 0.02
 O19B-C47
 1.5 with sigma of 0.02
 O19B-O20B
 2.5 with sigma of 0.02
 O15-C40
 2.5 with sigma of 0.02
 O16B-C41B = O15-C42 = C42-C40 = C41B-C40 = C43-C40 = C44-C43 = C40-C39
 1.5 with sigma of 0.02
 O16B-O15
 2.5 with sigma of 0.02
 C41B-C42
 2.5 with sigma of 0.02
 C41A-C40 = O16A-C41A
 1.5 with sigma of 0.02
 C30A-C27
 2.5 with sigma of 0.02
 C30B-C29B
 2.5 with sigma of 0.02
 C29B-C31A
 2.5 with sigma of 0.02
 C29B-C28B
 1.5 with sigma of 0.02
 C28B-C31A
 1.5 with sigma of 0.02
 O7B-C29A = C29A-C30A
 2.5 with sigma of 0.02
 C30B-C28B = O7B-C30B
 1.5 with sigma of 0.02
 C28B-C30A = O7B-C30A
 1.5 with sigma of 0.02
 O8B-C28B
 2.5 with sigma of 0.02
 O8B-C31B = C31B-C28B
 1.5 with sigma of 0.02
 O8A-C31A = C28A-C31A = O7A-C30A = C28A-C30A
 1.5 with sigma of 0.02
 O8A-C30A = C30A-C31A
 2.5 with sigma of 0.02
 C28A-C29A
 1.5 with sigma of 0.02
 C29B-C31B
 2.5 with sigma of 0.02
 C42-C43
 2.5 with sigma of 0.02
 O16B-C42
 2.5 with sigma of 0.02
 C41B-C39
 2.5 with sigma of 0.02
 O15-C42
 1.4 with sigma of 0.02
 C29B-C32
 1.5 with sigma of 0.02
3. Rigid bond restraints
 C38, C37, C36, O11, O10, C33, O9, C34, C35, O12B, O12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13, O14, O15, O16A, O16B, C39, C40, C41A, C41B, C42, C43, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
O17 \\sim O18 \\sim C45 \\sim C46: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
O13 \\sim O14 \\sim C39: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O5 \\sim O6 \\sim C27: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O9 \\sim O10 \\sim O11 \\sim O12B \\sim C33 \\sim C34 \\sim C35 \\sim C36:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
N5 \\sim C25A \\sim C25B \\sim C26: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008
O17 \\sim O18 \\sim O19A \\sim O20A \\sim O20B \\sim C45 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50A \\sim C50B: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
O17 \\sim O18 \\sim O19A \\sim O19B \\sim O20A \\sim O20B \\sim C45 \\sim C46
\\sim C47 \\sim C48 \\sim C49 \\sim C50A \\sim C50B: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
O13 \\sim O14 \\sim O15 \\sim O16B \\sim C39 \\sim C40 \\sim C41B \\sim C42
\\sim C43 \\sim C44: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
O13 \\sim O14 \\sim O15 \\sim O16A \\sim O16B \\sim C39 \\sim C40 \\sim C41A
\\sim C41B \\sim C42 \\sim C43 \\sim C44: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008
O4 \\sim C24: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
N4 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim O4: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O3 \\sim N3 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O2 \\sim C12 \\sim N2 \\sim C11 \\sim C10 \\sim C9 \\sim C8 \\sim C7: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim N3 \\sim O3: within
1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O28 \\sim C59 \\sim C58 \\sim C60 \\sim O27 \\sim C57 \\sim C61 \\sim C62 \\sim
O25 \\sim O26: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C56 \\sim C55 \\sim C53 \\sim O23 \\sim C54 \\sim C52 \\sim O24 \\sim O22 \\sim
C51 \\sim O21: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C74 \\sim C73 \\sim C69 \\sim O33 \\sim O34 \\sim C70 \\sim C72 \\sim C71 \\sim
O35 \\sim O36: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
O9 \\sim O10 \\sim O11 \\sim O12A \\sim O12B \\sim C33 \\sim C34 \\sim C35
\\sim C36 \\sim C37 \\sim C38: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
O5 \\sim O7B \\sim C27 \\sim C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B
\\sim C32: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
O5 \\sim O6 \\sim O7B \\sim C27 \\sim C28B \\sim C29A \\sim C29B \\sim C30A
\\sim C30B \\sim C31A \\sim C32: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
O5 \\sim O6 \\sim O7A \\sim O7B \\sim O8A \\sim O8B \\sim C27 \\sim C28A \\sim
C28B \\sim C29A \\sim C29B \\sim C30A \\sim C30B \\sim C31A \\sim C31B \\sim
C32: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C26) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C25B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O16B) \\sim Ueq, Uanis(C41B) \\sim Ueq, Uanis(O16A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O12A)=1-FVAR(1)
 Sof(O12B)=FVAR(1)
 Sof(O19B)=Sof(O20B)=Sof(C25A)=Sof(C50A)=1-FVAR(2)
 Sof(O19A)=Sof(O20A)=Sof(C25B)=Sof(C50B)=FVAR(2)
 Sof(O16A)=Sof(C41A)=1-FVAR(3)
 Sof(O16B)=Sof(C41B)=FVAR(3)
 Sof(O7B)=Sof(O8B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=Sof(C31B)=1-FVAR(4)
 Sof(O7A)=Sof(O8A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C24(H24A,H24B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
  C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C71(H71A,H71B), C72(H72A,
 H72B), C73(H73A,H73B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C74(H74A,H74B,
 H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Gd1 Gd 0.36637(5) 0.51659(5) 0.33727(4) 0.0463(3) Uani 1 1 d . . . . .
Gd2 Gd 0.15020(5) 0.65264(5) 0.18268(5) 0.0547(3) Uani 1 1 d . . . . .
Gd3 Gd 0.20953(6) 0.32491(6) 0.22812(5) 0.0578(3) Uani 1 1 d . . . . .
Gd4 Gd 0.30969(8) 0.84341(6) 0.28672(6) 0.0689(3) Uani 1 1 d . . . . .
Mn1 Mn 0.28652(17) 0.35896(14) 0.35949(12) 0.0569(6) Uani 1 1 d . . . . .
Mn2 Mn 0.44488(17) 0.67570(14) 0.30718(13) 0.0577(6) Uani 1 1 d . . . . .
Mn3 Mn 0.13322(19) 0.81091(16) 0.24817(16) 0.0736(8) Uani 1 1 d . . . . .
Mn4 Mn 0.17004(14) 0.49234(14) 0.11988(12) 0.0519(6) Uani 1 1 d . . . . .
O1 O 0.4354(6) 0.5887(6) 0.3767(5) 0.054(3) Uani 1 1 d . . . . .
O1W O 0.2720(11) 0.2472(10) 0.1311(11) 0.124(6) Uani 1 1 d . . . . .
O2 O 0.3853(7) 0.3859(6) 0.3650(6) 0.063(2) Uani 1 1 d . U . . .
O2W O 0.1194(9) 0.2383(8) 0.2993(7) 0.092(4) Uani 1 1 d . . . . .
O3 O 0.0917(7) 0.5839(7) 0.1317(7) 0.071(2) Uani 1 1 d . U . . .
O3W O 0.4165(15) 0.9189(9) 0.2250(10) 0.135(7) Uani 1 1 d . . . . .
O4 O 0.1137(8) 0.7796(7) 0.1703(7) 0.080(3) Uani 1 1 d . U . . .
O4W O 0.2389(11) 0.9388(8) 0.3616(10) 0.119(6) Uani 1 1 d . . . . .
O5 O 0.3491(10) 0.2593(8) 0.3465(9) 0.100(3) Uani 1 1 d . U . . .
O5W O 0.5921(8) 0.6638(7) 0.2533(8) 0.085(4) Uani 1 1 d . . . . .
O6 O 0.3095(10) 0.2289(7) 0.2624(9) 0.098(3) Uani 1 1 d . U . . .
O6W O -0.0045(11) 0.8528(10) 0.3073(10) 0.130(6) Uani 1 1 d . . . . .
O7A O 0.3363(18) 0.1290(17) 0.4436(17) 0.144(6) Uani 0.612(14) 1 d D U P A 1
O7B O 0.494(2) 0.0593(17) 0.370(2) 0.126(5) Uani 0.388(14) 1 d D U P A 2
O7W O 0.2173(7) 0.5069(6) -0.0017(5) 0.065(3) Uani 1 1 d . . . . .
O8A O 0.2869(16) 0.0795(15) 0.3872(16) 0.131(6) Uani 0.612(14) 1 d D U P A 1
O8B O 0.450(3) 0.0159(19) 0.269(3) 0.130(6) Uani 0.388(14) 1 d D U P A 2
O9 O 0.0947(9) 0.3391(8) 0.1858(8) 0.094(2) Uani 1 1 d . U . . .
O10 O 0.0803(8) 0.4448(8) 0.1159(8) 0.089(2) Uani 1 1 d . U . . .
O11 O -0.1174(9) 0.3948(10) 0.0707(9) 0.110(3) Uani 1 1 d . U . . .
O12A O -0.028(2) 0.284(2) 0.046(2) 0.109(5) Uani 0.45(2) 1 d . U P B 2
O12B O -0.0479(18) 0.2518(18) 0.1060(19) 0.110(4) Uani 0.55(2) 1 d . U P B 1
O13 O 0.1422(15) 0.9096(12) 0.1967(11) 0.144(3) Uani 1 1 d . U . . .
O14 O 0.2548(15) 0.9357(12) 0.2113(12) 0.145(3) Uani 1 1 d . U . . .
O15 O 0.2108(17) 1.1417(12) 0.1189(13) 0.191(5) Uani 1 1 d D U . . .
O16A O 0.027(3) 1.063(3) 0.238(3) 0.168(5) Uani 0.48(3) 1 d D U P C 2
O16B O 0.102(2) 1.100(2) 0.2348(16) 0.168(4) Uani 0.52(3) 1 d D U P C 1
O17 O 0.3809(10) 0.8358(8) 0.3705(8) 0.094(3) Uani 1 1 d . U . . .
O18 O 0.4689(10) 0.7271(8) 0.3731(7) 0.089(3) Uani 1 1 d . U . . .
O19A O 0.467(2) 0.9204(17) 0.4985(15) 0.118(5) Uani 0.547(15) 1 d D U P D 1
O19B O 0.516(2) 0.9239(17) 0.3612(16) 0.122(6) Uani 0.453(15) 1 d D U P D 2
O20A O 0.6197(19) 0.7807(16) 0.4733(15) 0.108(5) Uani 0.547(15) 1 d D U P D 1
O20B O 0.621(2) 0.8121(17) 0.3635(16) 0.118(6) Uani 0.453(15) 1 d D U P D 2
O21 O 0.2542(7) 0.6145(6) 0.3713(5) 0.059(2) Uani 1 1 d . U . . .
O22 O 0.2973(7) 0.7192(6) 0.3541(5) 0.060(2) Uani 1 1 d . U . . .
O23 O 0.1641(7) 0.8313(7) 0.3245(6) 0.073(3) Uani 1 1 d . U . . .
O24 O 0.1223(7) 0.7142(7) 0.2867(6) 0.065(2) Uani 1 1 d . U . . .
O25 O 0.1255(6) 0.5568(6) 0.2787(5) 0.059(2) Uani 1 1 d . U . . .
O26 O 0.1338(6) 0.4487(6) 0.2434(5) 0.060(2) Uani 1 1 d . U . . .
O27 O 0.1873(7) 0.3396(6) 0.3477(5) 0.061(2) Uani 1 1 d . U . . .
O28 O 0.2416(6) 0.4579(6) 0.3728(5) 0.055(2) Uani 1 1 d . U . . .
O29 O 0.3670(6) 0.4882(6) 0.2269(5) 0.048(2) Uani 1 1 d . . . . .
O30 O 0.3182(6) 0.3852(5) 0.2355(5) 0.048(2) Uani 1 1 d . . . . .
O31 O 0.2502(6) 0.4031(6) 0.1196(5) 0.053(3) Uani 1 1 d . . . . .
O32 O 0.2450(6) 0.5497(5) 0.1251(5) 0.046(2) Uani 1 1 d . . . . .
O33 O 0.2873(6) 0.6749(6) 0.1652(5) 0.056(2) Uani 1 1 d . U . . .
O34 O 0.2853(7) 0.7799(6) 0.2002(5) 0.057(2) Uani 1 1 d . U . . .
O35 O 0.4361(7) 0.7621(6) 0.2401(6) 0.061(2) Uani 1 1 d . U . . .
O36 O 0.4297(6) 0.6170(5) 0.2492(5) 0.055(2) Uani 1 1 d . U . . .
N1 N 0.3508(8) 0.4941(7) 0.4723(6) 0.052(3) Uani 1 1 d . . . . .
N2 N 0.5220(8) 0.4504(8) 0.2934(8) 0.062(2) Uani 1 1 d . U . . .
N3 N -0.0146(11) 0.6741(10) 0.2210(10) 0.089(3) Uani 1 1 d . U . . .
N4 N 0.1856(9) 0.7133(9) 0.0496(8) 0.071(2) Uani 1 1 d . U . . .
N5 N 0.2379(14) 0.3140(12) 0.4787(11) 0.108(5) Uani 1 1 d D U . . .
C1 C 0.3133(11) 0.4371(10) 0.5178(8) 0.065(5) Uani 1 1 d . . . . .
H1 H 0.2927 0.4063 0.4993 0.079 Uiso 1 1 calc R . . . .
C2 C 0.3061(11) 0.4254(11) 0.5897(10) 0.073(5) Uani 1 1 d . . . . .
H2 H 0.2773 0.3888 0.6202 0.087 Uiso 1 1 calc R . . . .
C3 C 0.3410(13) 0.4672(11) 0.6173(10) 0.077(5) Uani 1 1 d . . . . .
H3 H 0.3400 0.4585 0.6652 0.093 Uiso 1 1 calc R . . . .
C4 C 0.3771(12) 0.5225(11) 0.5696(9) 0.074(5) Uani 1 1 d . . . . .
H4 H 0.3989 0.5546 0.5855 0.089 Uiso 1 1 calc R . . . .
C5 C 0.3811(10) 0.5302(9) 0.5024(8) 0.054(4) Uani 1 1 d . . . . .
C6 C 0.4230(13) 0.5941(10) 0.4509(9) 0.068(5) Uani 1 1 d . . . . .
H6A H 0.3867 0.6400 0.4641 0.081 Uiso 1 1 calc R . . . .
H6B H 0.4778 0.5934 0.4564 0.081 Uiso 1 1 calc R . . . .
C7 C 0.5860(10) 0.4780(10) 0.2490(10) 0.065(2) Uani 1 1 d . U . . .
H7 H 0.5773 0.5278 0.2336 0.078 Uiso 1 1 calc R . . . .
C8 C 0.6707(11) 0.4375(11) 0.2210(11) 0.073(3) Uani 1 1 d . U . . .
H8 H 0.7146 0.4602 0.1875 0.087 Uiso 1 1 calc R . . . .
C9 C 0.6845(11) 0.3680(11) 0.2438(10) 0.074(3) Uani 1 1 d . U . . .
H9 H 0.7393 0.3410 0.2281 0.088 Uiso 1 1 calc R . . . .
C10 C 0.6161(10) 0.3338(11) 0.2922(10) 0.069(2) Uani 1 1 d . U . . .
H10 H 0.6237 0.2840 0.3078 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5381(10) 0.3774(10) 0.3150(9) 0.062(2) Uani 1 1 d . U . . .
C12 C 0.4601(10) 0.3443(10) 0.3681(10) 0.064(2) Uani 1 1 d . U . . .
H12A H 0.4633 0.2961 0.3566 0.077 Uiso 1 1 calc R . . . .
H12B H 0.4619 0.3391 0.4171 0.077 Uiso 1 1 calc R . . . .
C13 C -0.0677(14) 0.7129(13) 0.2726(12) 0.094(3) Uani 1 1 d . U . . .
H13 H -0.0455 0.7326 0.2999 0.113 Uiso 1 1 calc R . . . .
C14 C -0.1572(14) 0.7252(13) 0.2875(13) 0.096(3) Uani 1 1 d . U . . .
H14 H -0.1929 0.7503 0.3261 0.116 Uiso 1 1 calc R . . . .
C15 C -0.1906(14) 0.7019(13) 0.2476(12) 0.096(3) Uani 1 1 d . U . . .
H15 H -0.2486 0.7162 0.2531 0.116 Uiso 1 1 calc R . . . .
C16 C -0.1381(13) 0.6548(13) 0.1962(12) 0.091(3) Uani 1 1 d . U . . .
H16 H -0.1612 0.6317 0.1721 0.109 Uiso 1 1 calc R . . . .
C17 C -0.0473(13) 0.6438(12) 0.1826(12) 0.086(3) Uani 1 1 d . U . . .
C18 C 0.0101(12) 0.5982(12) 0.1285(11) 0.079(3) Uani 1 1 d . U . . .
H18A H -0.0106 0.5527 0.1361 0.094 Uiso 1 1 calc R . . . .
H18B H 0.0107 0.6225 0.0807 0.094 Uiso 1 1 calc R . . . .
C19 C 0.2300(12) 0.6824(11) -0.0079(10) 0.073(3) Uani 1 1 d . U . . .
H19 H 0.2484 0.6323 -0.0022 0.088 Uiso 1 1 calc R . . . .
C20 C 0.2518(12) 0.7188(11) -0.0765(10) 0.077(3) Uani 1 1 d . U . . .
H20 H 0.2848 0.6937 -0.1157 0.093 Uiso 1 1 calc R . . . .
C21 C 0.2255(13) 0.7904(12) -0.0870(11) 0.082(3) Uani 1 1 d . U . . .
H21 H 0.2375 0.8149 -0.1338 0.099 Uiso 1 1 calc R . . . .
C22 C 0.1790(13) 0.8294(12) -0.0265(11) 0.082(3) Uani 1 1 d . U . . .
H22 H 0.1635 0.8799 -0.0318 0.098 Uiso 1 1 calc R . . . .
C23 C 0.1588(12) 0.7889(11) 0.0388(10) 0.077(2) Uani 1 1 d . U . . .
C24 C 0.0983(13) 0.8248(11) 0.1068(10) 0.081(3) Uani 1 1 d . U . . .
H24A H 0.1095 0.8735 0.1037 0.098 Uiso 1 1 calc R . . . .
H24B H 0.0391 0.8285 0.1099 0.098 Uiso 1 1 calc R . . . .
C25A C 0.187(3) 0.292(3) 0.529(2) 0.111(5) Uani 0.453(15) 1 d D U P D 2
C25B C 0.223(2) 0.260(2) 0.515(2) 0.112(5) Uani 0.547(15) 1 d D U P D 1
C26 C 0.1405(16) 0.2311(14) 0.5366(14) 0.114(5) Uani 1 1 d D U . . .
C27 C 0.3485(17) 0.2153(12) 0.3062(15) 0.108(3) Uani 1 1 d D U . . .
C28A C 0.401(2) 0.1380(18) 0.3134(15) 0.120(3) Uani 0.612(14) 1 d D U P A 1
C28B C 0.408(3) 0.1378(19) 0.3093(14) 0.120(3) Uani 0.388(14) 1 d D U P A 2
C29A C 0.480(3) 0.120(2) 0.2498(14) 0.122(3) Uani 0.612(14) 1 d D U P A 1
C29B C 0.463(3) 0.153(3) 0.2286(17) 0.122(3) Uani 0.388(14) 1 d D U P A 2
C30A C 0.4192(15) 0.1204(15) 0.3841(12) 0.124(3) Uani 0.612(14) 1 d D U P A 1
C30B C 0.465(4) 0.1406(18) 0.354(3) 0.122(3) Uani 0.388(14) 1 d D U P A 2
C31A C 0.348(2) 0.086(2) 0.3105(14) 0.122(3) Uani 0.612(14) 1 d D U P A 1
C31B C 0.394(4) 0.060(2) 0.328(2) 0.122(3) Uani 0.388(14) 1 d D U P A 2
C32 C 0.5305(18) 0.1910(14) 0.2314(17) 0.124(4) Uani 1 1 d D U . . .
C33 C 0.0577(14) 0.3837(14) 0.1465(13) 0.096(2) Uani 1 1 d . U . . .
C34 C -0.0082(14) 0.3580(14) 0.1275(13) 0.099(2) Uani 1 1 d . U . . .
C35 C 0.0264(15) 0.2792(14) 0.1066(14) 0.104(2) Uani 1 1 d . U . . .
C36 C -0.0478(14) 0.4167(14) 0.0809(14) 0.103(2) Uani 1 1 d . U . . .
C37 C -0.0911(17) 0.3486(16) 0.2221(16) 0.120(4) Uani 1 1 d . U . . .
C38 C -0.1308(18) 0.4378(17) 0.2285(16) 0.128(5) Uani 1 1 d . U . . .
C39 C 0.197(2) 0.9473(16) 0.1887(18) 0.150(3) Uani 1 1 d D U . . .
C40 C 0.1777(18) 1.0185(13) 0.1459(14) 0.162(3) Uani 1 1 d D U . . .
C41A C 0.082(2) 1.043(5) 0.163(3) 0.164(3) Uani 0.48(3) 1 d D U P C 2
C41B C 0.0886(17) 1.059(2) 0.183(3) 0.165(4) Uani 0.52(3) 1 d D U P C 1
C42 C 0.2435(15) 1.0662(14) 0.1427(15) 0.167(3) Uani 1 1 d D U . . .
C43 C 0.196(2) 1.0113(19) 0.0646(15) 0.164(4) Uani 1 1 d D U . . .
C44 C 0.276(2) 0.964(2) 0.025(2) 0.170(6) Uani 1 1 d D U . . .
C45 C 0.4380(16) 0.7962(13) 0.3900(12) 0.096(3) Uani 1 1 d D U . . .
C46 C 0.4756(13) 0.8141(11) 0.4422(11) 0.108(3) Uani 1 1 d D U . . .
C47 C 0.4618(18) 0.8949(11) 0.4356(12) 0.115(3) Uani 1 1 d D U . . .
C48 C 0.5663(14) 0.7735(13) 0.4301(13) 0.110(3) Uani 1 1 d D U . . .
C49 C 0.4176(16) 0.7863(14) 0.5183(12) 0.114(4) Uani 1 1 d D U . . .
C50A C 0.321(2) 0.801(4) 0.540(3) 0.117(6) Uani 0.453(15) 1 d D U P D 2
C50B C 0.345(3) 0.746(3) 0.560(2) 0.122(6) Uani 0.547(15) 1 d D U P D 1
C51 C 0.2405(11) 0.6793(10) 0.3722(8) 0.059(2) Uani 1 1 d . U . . .
C52 C 0.1450(11) 0.7169(10) 0.4023(9) 0.068(2) Uani 1 1 d . U . . .
C53 C 0.1319(12) 0.7959(10) 0.3952(9) 0.072(2) Uani 1 1 d . U . . .
H53A H 0.0709 0.8137 0.4139 0.087 Uiso 1 1 calc R . . . .
H53B H 0.1583 0.8096 0.4256 0.087 Uiso 1 1 calc R . . . .
C54 C 0.0929(11) 0.6922(11) 0.3619(9) 0.067(2) Uani 1 1 d . U . . .
H54A H 0.0978 0.6396 0.3707 0.081 Uiso 1 1 calc R . . . .
H54B H 0.0328 0.7130 0.3815 0.081 Uiso 1 1 calc R . . . .
C55 C 0.1119(12) 0.6843(11) 0.4842(9) 0.072(3) Uani 1 1 d . U . . .
H55A H 0.0529 0.7073 0.5049 0.087 Uiso 1 1 calc R . . . .
H55B H 0.1120 0.6328 0.4864 0.087 Uiso 1 1 calc R . . . .
C56 C 0.1599(12) 0.6922(11) 0.5302(9) 0.077(4) Uani 1 1 d . U . . .
H56A H 0.2202 0.6804 0.5051 0.115 Uiso 1 1 calc GR . . . .
H56B H 0.1446 0.6598 0.5745 0.115 Uiso 1 1 calc GR . . . .
H56C H 0.1463 0.7416 0.5410 0.115 Uiso 1 1 calc GR . . . .
C57 C 0.1238(10) 0.4901(10) 0.2925(8) 0.060(2) Uani 1 1 d . U . . .
C58 C 0.0944(10) 0.4587(10) 0.3707(8) 0.0607(19) Uani 1 1 d . U . . .
C59 C 0.1542(10) 0.4796(10) 0.4071(8) 0.059(2) Uani 1 1 d . U . . .
H59A H 0.1427 0.5320 0.4071 0.071 Uiso 1 1 calc R . . . .
H59B H 0.1393 0.4573 0.4572 0.071 Uiso 1 1 calc R . . . .
C60 C 0.1024(10) 0.3751(10) 0.3850(9) 0.063(2) Uani 1 1 d . U . . .
H60A H 0.0888 0.3596 0.4367 0.075 Uiso 1 1 calc R . . . .
H60B H 0.0613 0.3604 0.3690 0.075 Uiso 1 1 calc R . . . .
C61 C 0.0042(10) 0.4918(10) 0.4071(8) 0.064(3) Uani 1 1 d . U . . .
H61A H 0.0036 0.5417 0.4125 0.076 Uiso 1 1 calc R . . . .
H61B H -0.0149 0.4657 0.4555 0.076 Uiso 1 1 calc R . . . .
C62 C -0.0593(11) 0.4928(11) 0.3708(10) 0.077(4) Uani 1 1 d . U . . .
H62A H -0.0499 0.5281 0.3283 0.115 Uiso 1 1 calc GR . . . .
H62B H -0.1162 0.5054 0.4035 0.115 Uiso 1 1 calc GR . . . .
H62C H -0.0527 0.4454 0.3571 0.115 Uiso 1 1 calc GR . . . .
C63 C 0.3503(8) 0.4421(8) 0.1989(7) 0.041(3) Uani 1 1 d . . . . .
C64 C 0.3713(9) 0.4547(9) 0.1164(8) 0.053(4) Uani 1 1 d . . . . .
C65 C 0.3406(9) 0.4007(9) 0.0892(8) 0.052(4) Uani 1 1 d . . . . .
H65A H 0.3562 0.4108 0.0368 0.062 Uiso 1 1 calc R . . . .
H65B H 0.3693 0.3520 0.1009 0.062 Uiso 1 1 calc R . . . .
C66 C 0.3356(8) 0.5330(7) 0.0914(7) 0.041(3) Uani 1 1 d . . . . .
H66A H 0.3629 0.5666 0.1032 0.049 Uiso 1 1 calc R . . . .
H66B H 0.3489 0.5394 0.0392 0.049 Uiso 1 1 calc R . . . .
C67 C 0.4721(8) 0.4408(8) 0.0850(7) 0.049(4) Uani 1 1 d . . . . .
H67A H 0.4887 0.4400 0.0332 0.059 Uiso 1 1 calc R . . . .
H67B H 0.4921 0.4821 0.0920 0.059 Uiso 1 1 calc R . . . .
C68 C 0.5186(9) 0.3720(9) 0.1165(8) 0.056(4) Uani 1 1 d . . . . .
H68A H 0.5781 0.3651 0.0877 0.084 Uiso 1 1 calc GR . . . .
H68B H 0.4942 0.3310 0.1163 0.084 Uiso 1 1 calc GR . . . .
H68C H 0.5131 0.3763 0.1653 0.084 Uiso 1 1 calc GR . . . .
C69 C 0.3219(10) 0.7239(9) 0.1730(8) 0.0558(19) Uani 1 1 d . U . . .
C70 C 0.4243(10) 0.7084(9) 0.1443(8) 0.0561(18) Uani 1 1 d . U . . .
C71 C 0.4612(11) 0.7596(9) 0.1649(9) 0.061(2) Uani 1 1 d . U . . .
H71A H 0.5231 0.7469 0.1464 0.074 Uiso 1 1 calc R . . . .
H71B H 0.4454 0.8080 0.1416 0.074 Uiso 1 1 calc R . . . .
C72 C 0.4554(10) 0.6293(8) 0.1744(8) 0.055(2) Uani 1 1 d . U . . .
H72A H 0.4337 0.5957 0.1570 0.066 Uiso 1 1 calc R . . . .
H72B H 0.5174 0.6190 0.1555 0.066 Uiso 1 1 calc R . . . .
C73 C 0.4521(11) 0.7110(9) 0.0598(8) 0.060(2) Uani 1 1 d . U . . .
H73A H 0.5139 0.7073 0.0398 0.072 Uiso 1 1 calc R . . . .
H73B H 0.4372 0.6690 0.0489 0.072 Uiso 1 1 calc R . . . .
C74 C 0.4110(12) 0.7800(9) 0.0229(10) 0.071(4) Uani 1 1 d . U . . .
H74A H 0.4305 0.7782 -0.0284 0.107 Uiso 1 1 calc GR . . . .
H74B H 0.4267 0.8218 0.0324 0.107 Uiso 1 1 calc GR . . . .
H74C H 0.3498 0.7836 0.0416 0.107 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Gd1 Mn1 3.440(3) . ?
Gd1 Mn2 3.429(3) . ?
Gd1 O1 2.373(10) . ?
Gd1 O2 2.406(11) . ?
Gd1 O21 2.348(11) . ?
Gd1 O28 2.428(9) . ?
Gd1 O29 2.353(9) . ?
Gd1 O36 2.477(10) . ?
Gd1 N1 2.562(12) . ?
Gd1 N2 2.569(13) . ?
Gd2 Mn3 3.413(3) . ?
Gd2 Mn4 3.410(3) . ?
Gd2 O3 2.348(11) . ?
Gd2 O4 2.335(13) . ?
Gd2 O24 2.419(10) . ?
Gd2 O25 2.356(11) . ?
Gd2 O32 2.421(10) . ?
Gd2 O33 2.345(10) . ?
Gd2 N3 2.577(17) . ?
Gd2 N4 2.585(15) . ?
Gd3 Mn1 3.519(3) . ?
Gd3 Mn4 3.548(3) . ?
Gd3 O1W 2.443(16) . ?
Gd3 O2W 2.391(12) . ?
Gd3 O6 2.368(14) . ?
Gd3 O9 2.324(12) . ?
Gd3 O26 2.429(12) . ?
Gd3 O27 2.333(10) . ?
Gd3 O30 2.432(9) . ?
Gd3 O31 2.343(10) . ?
Gd4 Mn2 3.526(3) . ?
Gd4 Mn3 3.541(3) . ?
Gd4 O3W 2.394(17) . ?
Gd4 O4W 2.394(14) . ?
Gd4 O14 2.33(2) . ?
Gd4 O17 2.346(13) . ?
Gd4 O22 2.488(11) . ?
Gd4 O23 2.361(12) . ?
Gd4 O34 2.471(10) . ?
Gd4 O35 2.344(11) . ?
Mn1 O2 1.899(11) . ?
Mn1 O5 1.964(15) . ?
Mn1 O27 1.899(11) . ?
Mn1 O28 1.892(12) . ?
Mn1 O30 2.306(10) . ?
Mn1 N5 2.27(2) . ?
Mn2 O1 1.932(11) . ?
Mn2 O5W 2.316(13) . ?
Mn2 O18 1.972(12) . ?
Mn2 O22 2.350(11) . ?
Mn2 O35 1.916(11) . ?
Mn2 O36 1.862(10) . ?
Mn3 O4 1.914(13) . ?
Mn3 O6W 2.245(16) . ?
Mn3 O13 1.96(2) . ?
Mn3 O23 1.900(13) . ?
Mn3 O24 1.869(13) . ?
Mn3 O34 2.385(11) . ?
Mn4 O3 1.934(12) . ?
Mn4 O7W 2.241(10) . ?
Mn4 O10 1.963(12) . ?
Mn4 O26 2.337(10) . ?
Mn4 O31 1.919(11) . ?
Mn4 O32 1.887(9) . ?
O1 C6 1.435(17) . ?
O2 C12 1.350(18) . ?
O3 C18 1.37(2) . ?
O4 C24 1.45(2) . ?
O5 C27 1.27(3) . ?
O6 C27 1.23(2) . ?
O7A C30A 1.480(19) . ?
O7B C30B 1.52(2) . ?
O8A C31A 1.508(19) . ?
O8B C31B 1.49(2) . ?
O9 C33 1.25(3) . ?
O10 C33 1.27(3) . ?
O11 C36 1.42(2) . ?
O12A C35 1.73(4) . ?
O12B C35 1.47(3) . ?
O13 C39 1.25(4) . ?
O14 C39 1.17(3) . ?
O15 C42 1.467(14) . ?
O16A C41A 1.51(2) . ?
O16B C41B 1.52(2) . ?
O17 C45 1.22(2) . ?
O18 C45 1.36(3) . ?
O19A C47 1.461(18) . ?
O19B C47 1.508(19) . ?
O20A C48 1.493(18) . ?
O20B C48 1.485(19) . ?
O21 C51 1.200(19) . ?
O22 C51 1.27(2) . ?
O23 C53 1.41(2) . ?
O24 C54 1.407(19) . ?
O25 C57 1.25(2) . ?
O26 C57 1.311(19) . ?
O27 C60 1.44(2) . ?
O28 C59 1.396(18) . ?
O29 C63 1.250(16) . ?
O30 C63 1.291(16) . ?
O31 C65 1.427(17) . ?
O32 C66 1.428(16) . ?
O33 C69 1.264(18) . ?
O34 C69 1.224(18) . ?
O35 C71 1.409(18) . ?
O36 C72 1.380(17) . ?
N1 C1 1.38(2) . ?
N1 C5 1.274(19) . ?
N2 C7 1.27(2) . ?
N2 C11 1.36(2) . ?
N3 C13 1.32(3) . ?
N3 C17 1.35(3) . ?
N4 C19 1.29(2) . ?
N4 C23 1.40(2) . ?
N5 C25A 1.144(19) . ?
N5 C25B 1.161(19) . ?
C1 C2 1.37(2) . ?
C2 C3 1.37(3) . ?
C3 C4 1.36(3) . ?
C4 C5 1.29(2) . ?
C5 C6 1.55(2) . ?
C7 C8 1.44(2) . ?
C8 C9 1.30(3) . ?
C9 C10 1.41(3) . ?
C10 C11 1.37(2) . ?
C11 C12 1.54(2) . ?
C13 C14 1.41(3) . ?
C14 C15 1.31(3) . ?
C15 C16 1.41(3) . ?
C16 C17 1.44(3) . ?
C17 C18 1.45(3) . ?
C19 C20 1.37(2) . ?
C20 C21 1.33(3) . ?
C21 C22 1.42(3) . ?
C22 C23 1.35(3) . ?
C23 C24 1.55(3) . ?
C25A C26 1.50(2) . ?
C25B C26 1.503(19) . ?
C27 C28A 1.55(4) . ?
C27 C28B 1.59(5) . ?
C28A C29A 1.50(2) . ?
C28A C30A 1.499(19) . ?
C28A C31A 1.505(19) . ?
C28B C29B 1.548(19) . ?
C28B C30B 1.53(2) . ?
C28B C31B 1.499(19) . ?
C29A C32 1.67(5) . ?
C29B C32 1.508(19) . ?
C33 C34 1.50(3) . ?
C34 C35 1.56(3) . ?
C34 C36 1.50(3) . ?
C34 C37 1.91(4) . ?
C37 C38 1.69(4) . ?
C39 C40 1.487(18) . ?
C40 C41A 1.52(2) . ?
C40 C41B 1.522(18) . ?
C40 C42 1.562(17) . ?
C40 C43 1.562(18) . ?
C43 C44 1.487(19) . ?
C45 C46 1.517(13) . ?
C46 C47 1.485(18) . ?
C46 C48 1.515(18) . ?
C46 C49 1.548(18) . ?
C49 C50A 1.51(2) . ?
C49 C50B 1.49(2) . ?
C51 C52 1.57(2) . ?
C52 C53 1.45(3) . ?
C52 C54 1.57(2) . ?
C52 C55 1.57(2) . ?
C55 C56 1.47(2) . ?
C57 C58 1.50(2) . ?
C58 C59 1.59(2) . ?
C58 C60 1.54(2) . ?
C58 C61 1.49(2) . ?
C61 C62 1.49(2) . ?
C63 C64 1.53(2) . ?
C64 C65 1.50(2) . ?
C64 C66 1.53(2) . ?
C64 C67 1.575(19) . ?
C67 C68 1.51(2) . ?
C69 C70 1.60(2) . ?
C70 C71 1.45(2) . ?
C70 C72 1.55(2) . ?
C70 C73 1.57(2) . ?
C73 C74 1.52(2) . ?

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
Mn2 Gd1 Mn1 177.30(6) . . ?
O1 Gd1 Mn1 149.7(2) . . ?
O1 Gd1 Mn2 32.9(2) . . ?
O1 Gd1 O2 122.2(4) . . ?
O1 Gd1 O28 143.9(3) . . ?
O1 Gd1 O36 62.5(3) . . ?
O1 Gd1 N1 63.6(4) . . ?
O1 Gd1 N2 79.5(4) . . ?
O2 Gd1 Mn1 32.1(3) . . ?
O2 Gd1 Mn2 149.4(3) . . ?
O2 Gd1 O28 61.7(4) . . ?
O2 Gd1 O36 142.8(4) . . ?
O2 Gd1 N1 76.0(4) . . ?
O2 Gd1 N2 64.9(4) . . ?
O21 Gd1 Mn1 110.5(3) . . ?
O21 Gd1 Mn2 69.3(3) . . ?
O21 Gd1 O1 80.0(4) . . ?
O21 Gd1 O2 136.1(4) . . ?
O21 Gd1 O28 78.4(4) . . ?
O21 Gd1 O29 107.4(3) . . ?
O21 Gd1 O36 80.0(4) . . ?
O21 Gd1 N1 84.0(4) . . ?
O21 Gd1 N2 157.2(4) . . ?
O28 Gd1 Mn1 32.1(3) . . ?
O28 Gd1 Mn2 147.5(3) . . ?
O28 Gd1 O36 139.5(3) . . ?
O28 Gd1 N1 85.6(3) . . ?
O28 Gd1 N2 124.4(4) . . ?
O29 Gd1 Mn1 67.8(2) . . ?
O29 Gd1 Mn2 109.6(2) . . ?
O29 Gd1 O1 138.0(3) . . ?
O29 Gd1 O2 81.6(4) . . ?
O29 Gd1 O28 76.6(3) . . ?
O29 Gd1 O36 77.8(3) . . ?
O29 Gd1 N1 156.1(4) . . ?
O29 Gd1 N2 81.8(4) . . ?
O36 Gd1 Mn1 145.6(2) . . ?
O36 Gd1 Mn2 31.9(2) . . ?
O36 Gd1 N1 125.6(4) . . ?
O36 Gd1 N2 81.7(4) . . ?
N1 Gd1 Mn1 88.7(3) . . ?
N1 Gd1 Mn2 94.0(3) . . ?
N1 Gd1 N2 95.8(4) . . ?
N2 Gd1 Mn1 92.3(3) . . ?
N2 Gd1 Mn2 88.0(3) . . ?
Mn4 Gd2 Mn3 178.61(7) . . ?
O3 Gd2 Mn3 148.1(3) . . ?
O3 Gd2 Mn4 33.2(3) . . ?
O3 Gd2 O24 143.7(4) . . ?
O3 Gd2 O25 82.5(4) . . ?
O3 Gd2 O32 63.1(4) . . ?
O3 Gd2 N3 64.0(5) . . ?
O3 Gd2 N4 77.5(5) . . ?
O4 Gd2 Mn3 32.5(3) . . ?
O4 Gd2 Mn4 148.8(3) . . ?
O4 Gd2 O3 119.9(4) . . ?
O4 Gd2 O24 61.8(4) . . ?
O4 Gd2 O25 136.2(4) . . ?
O4 Gd2 O32 144.6(4) . . ?
O4 Gd2 O33 84.2(4) . . ?
O4 Gd2 N3 76.8(5) . . ?
O4 Gd2 N4 66.0(5) . . ?
O24 Gd2 Mn3 32.0(3) . . ?
O24 Gd2 Mn4 147.0(3) . . ?
O24 Gd2 O32 139.4(3) . . ?
O24 Gd2 N3 83.0(5) . . ?
O24 Gd2 N4 125.5(5) . . ?
O25 Gd2 Mn3 110.0(3) . . ?
O25 Gd2 Mn4 69.0(3) . . ?
O25 Gd2 O24 78.0(4) . . ?
O25 Gd2 O32 78.2(3) . . ?
O25 Gd2 N3 81.9(5) . . ?
O25 Gd2 N4 156.5(4) . . ?
O32 Gd2 Mn3 146.7(2) . . ?
O32 Gd2 Mn4 32.5(2) . . ?
O32 Gd2 N3 125.2(5) . . ?
O32 Gd2 N4 81.8(4) . . ?
O33 Gd2 Mn3 70.4(3) . . ?
O33 Gd2 Mn4 108.8(3) . . ?
O33 Gd2 O3 136.3(4) . . ?
O33 Gd2 O24 78.9(4) . . ?
O33 Gd2 O25 105.6(4) . . ?
O33 Gd2 O32 76.4(3) . . ?
O33 Gd2 N3 158.4(5) . . ?
O33 Gd2 N4 81.4(4) . . ?
N3 Gd2 Mn3 88.1(4) . . ?
N3 Gd2 Mn4 92.7(4) . . ?
N3 Gd2 N4 99.8(5) . . ?
N4 Gd2 Mn3 93.5(4) . . ?
N4 Gd2 Mn4 87.5(4) . . ?
Mn1 Gd3 Mn4 108.17(6) . . ?
O1W Gd3 Mn1 132.3(4) . . ?
O1W Gd3 Mn4 97.9(5) . . ?
O2W Gd3 Mn1 100.1(3) . . ?
O2W Gd3 Mn4 132.1(3) . . ?
O2W Gd3 O1W 90.2(6) . . ?
O2W Gd3 O26 110.7(5) . . ?
O2W Gd3 O30 139.7(4) . . ?
O6 Gd3 Mn1 64.6(3) . . ?
O6 Gd3 Mn4 148.8(4) . . ?
O6 Gd3 O1W 72.3(6) . . ?
O6 Gd3 O2W 78.5(5) . . ?
O6 Gd3 O26 145.7(4) . . ?
O6 Gd3 O30 75.4(4) . . ?
O9 Gd3 Mn1 147.8(4) . . ?
O9 Gd3 Mn4 64.1(4) . . ?
O9 Gd3 O1W 79.6(6) . . ?
O9 Gd3 O2W 71.3(5) . . ?
O9 Gd3 O6 138.3(5) . . ?
O9 Gd3 O26 73.8(4) . . ?
O9 Gd3 O27 120.9(5) . . ?
O9 Gd3 O30 144.7(4) . . ?
O9 Gd3 O31 77.3(4) . . ?
O26 Gd3 Mn1 81.2(2) . . ?
O26 Gd3 Mn4 40.9(2) . . ?
O26 Gd3 O1W 137.8(6) . . ?
O26 Gd3 O30 77.6(3) . . ?
O27 Gd3 Mn1 30.0(3) . . ?
O27 Gd3 Mn4 112.9(3) . . ?
O27 Gd3 O1W 148.0(6) . . ?
O27 Gd3 O2W 75.8(4) . . ?
O27 Gd3 O6 76.7(5) . . ?
O27 Gd3 O26 74.1(4) . . ?
O27 Gd3 O30 68.7(3) . . ?
O27 Gd3 O31 131.5(4) . . ?
O30 Gd3 Mn1 40.7(2) . . ?
O30 Gd3 Mn4 80.7(2) . . ?
O30 Gd3 O1W 110.0(4) . . ?
O31 Gd3 Mn1 112.3(2) . . ?
O31 Gd3 Mn4 30.0(3) . . ?
O31 Gd3 O1W 73.7(5) . . ?
O31 Gd3 O2W 146.9(4) . . ?
O31 Gd3 O6 121.5(5) . . ?
O31 Gd3 O26 69.0(3) . . ?
O31 Gd3 O30 73.4(3) . . ?
Mn2 Gd4 Mn3 108.79(7) . . ?
O3W Gd4 Mn2 99.1(5) . . ?
O3W Gd4 Mn3 133.3(5) . . ?
O3W Gd4 O22 139.6(6) . . ?
O3W Gd4 O34 110.8(5) . . ?
O4W Gd4 Mn2 133.9(4) . . ?
O4W Gd4 Mn3 99.6(4) . . ?
O4W Gd4 O3W 86.0(6) . . ?
O4W Gd4 O22 113.4(5) . . ?
O4W Gd4 O34 139.8(5) . . ?
O14 Gd4 Mn2 149.1(5) . . ?
O14 Gd4 Mn3 64.3(5) . . ?
O14 Gd4 O3W 72.5(8) . . ?
O14 Gd4 O4W 76.2(7) . . ?
O14 Gd4 O17 136.4(6) . . ?
O14 Gd4 O22 144.6(6) . . ?
O14 Gd4 O23 77.0(6) . . ?
O14 Gd4 O34 74.9(5) . . ?
O14 Gd4 O35 121.4(6) . . ?
O17 Gd4 Mn2 65.3(4) . . ?
O17 Gd4 Mn3 149.2(4) . . ?
O17 Gd4 O3W 76.6(6) . . ?
O17 Gd4 O4W 71.7(5) . . ?
O17 Gd4 O22 76.7(4) . . ?
O17 Gd4 O23 121.6(5) . . ?
O17 Gd4 O34 146.2(4) . . ?
O22 Gd4 Mn2 41.7(2) . . ?
O22 Gd4 Mn3 80.3(2) . . ?
O23 Gd4 Mn2 112.6(3) . . ?
O23 Gd4 Mn3 29.8(3) . . ?
O23 Gd4 O3W 147.7(6) . . ?
O23 Gd4 O4W 76.7(5) . . ?
O23 Gd4 O22 72.7(4) . . ?
O23 Gd4 O34 70.1(4) . . ?
O34 Gd4 Mn2 81.0(2) . . ?
O34 Gd4 Mn3 42.2(2) . . ?
O34 Gd4 O22 77.8(3) . . ?
O35 Gd4 Mn2 30.4(3) . . ?
O35 Gd4 Mn3 113.2(3) . . ?
O35 Gd4 O3W 75.0(6) . . ?
O35 Gd4 O4W 146.9(5) . . ?
O35 Gd4 O17 77.6(5) . . ?
O35 Gd4 O22 70.0(4) . . ?
O35 Gd4 O23 131.8(4) . . ?
O35 Gd4 O34 73.1(4) . . ?
Gd1 Mn1 Gd3 120.33(7) . . ?
O2 Mn1 Gd1 42.4(3) . . ?
O2 Mn1 Gd3 139.3(4) . . ?
O2 Mn1 O5 89.7(5) . . ?
O2 Mn1 O30 97.2(4) . . ?
O2 Mn1 N5 95.0(6) . . ?
O5 Mn1 Gd1 128.9(4) . . ?
O5 Mn1 Gd3 81.4(4) . . ?
O5 Mn1 O30 89.3(5) . . ?
O5 Mn1 N5 84.6(7) . . ?
O27 Mn1 Gd1 133.0(4) . . ?
O27 Mn1 Gd3 37.9(3) . . ?
O27 Mn1 O2 174.8(5) . . ?
O27 Mn1 O5 93.6(5) . . ?
O27 Mn1 O30 78.9(4) . . ?
O27 Mn1 N5 89.3(6) . . ?
O28 Mn1 Gd1 43.0(3) . . ?
O28 Mn1 Gd3 105.2(3) . . ?
O28 Mn1 O2 81.7(4) . . ?
O28 Mn1 O5 171.4(5) . . ?
O28 Mn1 O27 95.0(5) . . ?
O28 Mn1 O30 91.8(4) . . ?
O28 Mn1 N5 96.0(6) . . ?
O30 Mn1 Gd1 82.2(2) . . ?
O30 Mn1 Gd3 43.4(2) . . ?
N5 Mn1 Gd1 111.1(5) . . ?
N5 Mn1 Gd3 123.3(5) . . ?
N5 Mn1 O30 166.4(6) . . ?
Gd1 Mn2 Gd4 119.11(8) . . ?
O1 Mn2 Gd1 41.9(3) . . ?
O1 Mn2 Gd4 135.1(3) . . ?
O1 Mn2 O5W 101.0(4) . . ?
O1 Mn2 O18 91.2(5) . . ?
O1 Mn2 O22 91.7(4) . . ?
O5W Mn2 Gd1 114.2(3) . . ?
O5W Mn2 Gd4 121.2(3) . . ?
O5W Mn2 O22 165.6(4) . . ?
O18 Mn2 Gd1 131.2(4) . . ?
O18 Mn2 Gd4 81.5(4) . . ?
O18 Mn2 O5W 81.7(6) . . ?
O18 Mn2 O22 91.3(5) . . ?
O22 Mn2 Gd1 79.9(3) . . ?
O22 Mn2 Gd4 44.8(3) . . ?
O35 Mn2 Gd1 131.6(3) . . ?
O35 Mn2 Gd4 38.3(3) . . ?
O35 Mn2 O1 171.1(5) . . ?
O35 Mn2 O5W 87.4(5) . . ?
O35 Mn2 O18 92.9(5) . . ?
O35 Mn2 O22 80.4(4) . . ?
O36 Mn2 Gd1 44.6(3) . . ?
O36 Mn2 Gd4 105.4(3) . . ?
O36 Mn2 O1 83.2(4) . . ?
O36 Mn2 O5W 95.4(5) . . ?
O36 Mn2 O18 173.1(5) . . ?
O36 Mn2 O22 92.9(4) . . ?
O36 Mn2 O35 93.2(5) . . ?
Gd2 Mn3 Gd4 118.98(8) . . ?
O4 Mn3 Gd2 41.0(4) . . ?
O4 Mn3 Gd4 137.4(4) . . ?
O4 Mn3 O6W 96.7(6) . . ?
O4 Mn3 O13 92.2(7) . . ?
O4 Mn3 O34 94.3(5) . . ?
O6W Mn3 Gd2 110.3(5) . . ?
O6W Mn3 Gd4 124.5(5) . . ?
O6W Mn3 O34 168.6(6) . . ?
O13 Mn3 Gd2 129.7(6) . . ?
O13 Mn3 Gd4 80.0(6) . . ?
O13 Mn3 O6W 87.9(8) . . ?
O13 Mn3 O34 88.6(7) . . ?
O23 Mn3 Gd2 132.5(4) . . ?
O23 Mn3 Gd4 38.2(4) . . ?
O23 Mn3 O4 172.6(5) . . ?
O23 Mn3 O6W 89.4(6) . . ?
O23 Mn3 O13 92.3(7) . . ?
O23 Mn3 O34 79.9(4) . . ?
O24 Mn3 Gd2 43.3(3) . . ?
O24 Mn3 Gd4 105.5(3) . . ?
O24 Mn3 O4 80.4(5) . . ?
O24 Mn3 O6W 92.9(6) . . ?
O24 Mn3 O13 172.6(7) . . ?
O24 Mn3 O23 95.1(5) . . ?
O24 Mn3 O34 91.9(4) . . ?
O34 Mn3 Gd2 80.1(2) . . ?
O34 Mn3 Gd4 44.1(2) . . ?
Gd2 Mn4 Gd3 119.52(7) . . ?
O3 Mn4 Gd2 41.6(3) . . ?
O3 Mn4 Gd3 137.7(4) . . ?
O3 Mn4 O7W 96.8(5) . . ?
O3 Mn4 O10 90.7(5) . . ?
O3 Mn4 O26 95.9(5) . . ?
O7W Mn4 Gd2 110.2(3) . . ?
O7W Mn4 Gd3 123.8(3) . . ?
O7W Mn4 O26 166.6(4) . . ?
O10 Mn4 Gd2 129.1(4) . . ?
O10 Mn4 Gd3 80.8(4) . . ?
O10 Mn4 O7W 87.8(5) . . ?
O10 Mn4 O26 87.9(5) . . ?
O26 Mn4 Gd2 82.2(3) . . ?
O26 Mn4 Gd3 42.9(3) . . ?
O31 Mn4 Gd2 131.9(3) . . ?
O31 Mn4 Gd3 37.6(3) . . ?
O31 Mn4 O3 172.4(4) . . ?
O31 Mn4 O7W 89.5(4) . . ?
O31 Mn4 O10 93.7(5) . . ?
O31 Mn4 O26 78.2(4) . . ?
O32 Mn4 Gd2 43.5(3) . . ?
O32 Mn4 Gd3 105.0(3) . . ?
O32 Mn4 O3 81.5(4) . . ?
O32 Mn4 O7W 93.0(4) . . ?
O32 Mn4 O10 172.2(5) . . ?
O32 Mn4 O26 92.9(4) . . ?
O32 Mn4 O31 94.0(4) . . ?
Mn2 O1 Gd1 105.1(4) . . ?
C6 O1 Gd1 125.3(9) . . ?
C6 O1 Mn2 119.1(9) . . ?
Mn1 O2 Gd1 105.5(4) . . ?
C12 O2 Gd1 123.2(10) . . ?
C12 O2 Mn1 130.1(11) . . ?
Mn4 O3 Gd2 105.2(4) . . ?
C18 O3 Gd2 126.3(11) . . ?
C18 O3 Mn4 126.6(11) . . ?
Mn3 O4 Gd2 106.4(5) . . ?
C24 O4 Gd2 125.0(11) . . ?
C24 O4 Mn3 127.2(12) . . ?
C27 O5 Mn1 130.4(14) . . ?
C27 O6 Gd3 138.0(16) . . ?
C33 O9 Gd3 140.4(14) . . ?
C33 O10 Mn4 131.2(12) . . ?
C39 O13 Mn3 128(2) . . ?
C39 O14 Gd4 137(2) . . ?
C45 O17 Gd4 139.6(13) . . ?
C45 O18 Mn2 129.7(11) . . ?
C51 O21 Gd1 141.7(11) . . ?
Mn2 O22 Gd4 93.5(4) . . ?
C51 O22 Gd4 133.4(10) . . ?
C51 O22 Mn2 123.6(11) . . ?
Mn3 O23 Gd4 112.0(5) . . ?
C53 O23 Gd4 115.3(10) . . ?
C53 O23 Mn3 120.0(11) . . ?
Mn3 O24 Gd2 104.7(5) . . ?
C54 O24 Gd2 132.7(10) . . ?
C54 O24 Mn3 122.1(10) . . ?
C57 O25 Gd2 142.9(10) . . ?
Mn4 O26 Gd3 96.2(4) . . ?
C57 O26 Gd3 130.6(10) . . ?
C57 O26 Mn4 122.2(11) . . ?
Mn1 O27 Gd3 112.1(5) . . ?
C60 O27 Gd3 114.3(9) . . ?
C60 O27 Mn1 122.2(9) . . ?
Mn1 O28 Gd1 104.9(4) . . ?
C59 O28 Gd1 134.1(10) . . ?
C59 O28 Mn1 120.3(9) . . ?
C63 O29 Gd1 143.6(9) . . ?
Mn1 O30 Gd3 95.9(3) . . ?
C63 O30 Gd3 132.8(8) . . ?
C63 O30 Mn1 122.8(8) . . ?
Mn4 O31 Gd3 112.3(4) . . ?
C65 O31 Gd3 113.2(8) . . ?
C65 O31 Mn4 122.5(9) . . ?
Mn4 O32 Gd2 104.0(4) . . ?
C66 O32 Gd2 133.6(8) . . ?
C66 O32 Mn4 121.9(8) . . ?
C69 O33 Gd2 139.3(10) . . ?
Mn3 O34 Gd4 93.6(4) . . ?
C69 O34 Gd4 133.0(10) . . ?
C69 O34 Mn3 123.3(10) . . ?
Mn2 O35 Gd4 111.3(5) . . ?
C71 O35 Gd4 114.7(9) . . ?
C71 O35 Mn2 121.9(10) . . ?
Mn2 O36 Gd1 103.6(4) . . ?
C72 O36 Gd1 132.1(9) . . ?
C72 O36 Mn2 124.2(9) . . ?
C1 N1 Gd1 121.6(9) . . ?
C5 N1 Gd1 124.1(11) . . ?
C5 N1 C1 114.2(13) . . ?
C7 N2 Gd1 126.3(12) . . ?
C7 N2 C11 115.6(15) . . ?
C11 N2 Gd1 117.9(11) . . ?
C13 N3 Gd2 125.6(15) . . ?
C13 N3 C17 118.8(19) . . ?
C17 N3 Gd2 115.5(13) . . ?
C19 N4 Gd2 127.1(13) . . ?
C19 N4 C23 116.3(16) . . ?
C23 N4 Gd2 116.5(12) . . ?
C25A N5 Mn1 153(3) . . ?
C25B N5 Mn1 140(3) . . ?
C2 C1 N1 120.9(16) . . ?
C1 C2 C3 120.6(18) . . ?
C4 C3 C2 115.5(16) . . ?
C5 C4 C3 120.1(18) . . ?
N1 C5 C4 128.5(17) . . ?
N1 C5 C6 113.8(12) . . ?
C4 C5 C6 117.6(15) . . ?
O1 C6 C5 111.2(12) . . ?
N2 C7 C8 124.5(18) . . ?
C9 C8 C7 118.4(19) . . ?
C8 C9 C10 119.9(18) . . ?
C11 C10 C9 116.7(18) . . ?
N2 C11 C10 124.8(17) . . ?
N2 C11 C12 115.3(14) . . ?
C10 C11 C12 120.0(16) . . ?
O2 C12 C11 112.1(14) . . ?
N3 C13 C14 122(2) . . ?
C15 C14 C13 121(2) . . ?
C14 C15 C16 119(2) . . ?
C15 C16 C17 117(2) . . ?
N3 C17 C16 121(2) . . ?
N3 C17 C18 119.3(17) . . ?
C16 C17 C18 119.8(19) . . ?
O3 C18 C17 111.5(15) . . ?
N4 C19 C20 124.1(19) . . ?
C21 C20 C19 120(2) . . ?
C20 C21 C22 120.0(19) . . ?
C23 C22 C21 116(2) . . ?
N4 C23 C24 116.3(16) . . ?
C22 C23 N4 123.8(19) . . ?
C22 C23 C24 119.8(18) . . ?
O4 C24 C23 108.0(15) . . ?
N5 C25A C26 127(3) . . ?
N5 C25B C26 125(3) . . ?
O5 C27 C28A 116.9(18) . . ?
O5 C27 C28B 116.8(17) . . ?
O6 C27 O5 125(2) . . ?
O6 C27 C28A 118(2) . . ?
O6 C27 C28B 118(2) . . ?
C29A C28A C27 116(2) . . ?
C29A C28A C30A 112.8(19) . . ?
C29A C28A C31A 100(3) . . ?
C30A C28A C27 111(2) . . ?
C30A C28A C31A 109.3(18) . . ?
C31A C28A C27 106(3) . . ?
C29B C28B C27 92(3) . . ?
C30B C28B C27 107(2) . . ?
C30B C28B C29B 106.7(18) . . ?
C31B C28B C27 135(3) . . ?
C31B C28B C29B 110.8(17) . . ?
C31B C28B C30B 103(4) . . ?
C28A C29A C32 105(3) . . ?
C32 C29B C28B 103(2) . . ?
O7A C30A C28A 108(2) . . ?
O7B C30B C28B 99(3) . . ?
C28A C31A O8A 101.7(18) . . ?
O8B C31B C28B 110.9(18) . . ?
O9 C33 O10 123.4(17) . . ?
O9 C33 C34 117(2) . . ?
O10 C33 C34 119(2) . . ?
C33 C34 C35 109.4(18) . . ?
C33 C34 C36 111(2) . . ?
C33 C34 C37 98.5(18) . . ?
C35 C34 C37 106.1(19) . . ?
C36 C34 C35 121(2) . . ?
C36 C34 C37 107.6(19) . . ?
O12B C35 C34 106(2) . . ?
C34 C35 O12A 97.8(19) . . ?
O11 C36 C34 110.6(19) . . ?
C38 C37 C34 98.6(19) . . ?
O13 C39 C40 109(3) . . ?
O14 C39 O13 131(3) . . ?
O14 C39 C40 121(4) . . ?
C39 C40 C41A 112(4) . . ?
C39 C40 C41B 111.6(18) . . ?
C39 C40 C42 107(3) . . ?
C39 C40 C43 113(2) . . ?
C41A C40 C42 126(4) . . ?
C41A C40 C43 95(3) . . ?
C41B C40 C42 107.4(15) . . ?
C41B C40 C43 114(3) . . ?
C43 C40 C42 103.7(14) . . ?
O16A C41A C40 120(4) . . ?
O16B C41B C40 103.7(18) . . ?
O15 C42 C40 107.2(14) . . ?
C44 C43 C40 119(3) . . ?
O17 C45 O18 123.0(16) . . ?
O17 C45 C46 125(2) . . ?
O18 C45 C46 112.0(18) . . ?
C45 C46 C49 104.5(18) . . ?
C47 C46 C45 106.0(17) . . ?
C47 C46 C48 118(2) . . ?
C47 C46 C49 107.8(18) . . ?
C48 C46 C45 110.8(17) . . ?
C48 C46 C49 109.2(18) . . ?
O19A C47 C46 112(2) . . ?
C46 C47 O19B 109(2) . . ?
O20A C48 C46 123(2) . . ?
O20B C48 C46 106(2) . . ?
C50A C49 C46 122(3) . . ?
C50B C49 C46 146(3) . . ?
O21 C51 O22 125.3(16) . . ?
O21 C51 C52 117.4(16) . . ?
O22 C51 C52 117.2(16) . . ?
C51 C52 C54 107.8(13) . . ?
C51 C52 C55 105.9(14) . . ?
C53 C52 C51 114.8(16) . . ?
C53 C52 C54 109.9(15) . . ?
C53 C52 C55 110.5(14) . . ?
C55 C52 C54 107.6(15) . . ?
O23 C53 C52 115.9(14) . . ?
O24 C54 C52 112.0(14) . . ?
C56 C55 C52 116.7(16) . . ?
O25 C57 O26 123.4(15) . . ?
O25 C57 C58 117.6(15) . . ?
O26 C57 C58 118.1(16) . . ?
C57 C58 C59 106.4(13) . . ?
C57 C58 C60 115.4(14) . . ?
C60 C58 C59 106.5(13) . . ?
C61 C58 C57 110.5(14) . . ?
C61 C58 C59 108.7(13) . . ?
C61 C58 C60 108.9(14) . . ?
O28 C59 C58 114.2(12) . . ?
O27 C60 C58 111.8(12) . . ?
C58 C61 C62 117.0(14) . . ?
O29 C63 O30 123.6(12) . . ?
O29 C63 C64 116.9(12) . . ?
O30 C63 C64 119.5(12) . . ?
C63 C64 C66 110.8(12) . . ?
C63 C64 C67 104.9(10) . . ?
C65 C64 C63 112.6(13) . . ?
C65 C64 C66 110.8(12) . . ?
C65 C64 C67 107.3(12) . . ?
C66 C64 C67 110.2(12) . . ?
O31 C65 C64 112.7(12) . . ?
O32 C66 C64 111.6(10) . . ?
C68 C67 C64 117.1(12) . . ?
O33 C69 C70 114.7(13) . . ?
O34 C69 O33 126.7(15) . . ?
O34 C69 C70 118.6(14) . . ?
C71 C70 C69 112.7(13) . . ?
C71 C70 C72 110.1(13) . . ?
C71 C70 C73 111.9(13) . . ?
C72 C70 C69 108.6(12) . . ?
C72 C70 C73 106.8(12) . . ?
C73 C70 C69 106.5(12) . . ?
O35 C71 C70 114.9(14) . . ?
O36 C72 C70 113.5(12) . . ?
C74 C73 C70 113.6(14) . . ?

_smtbx_masks_special_details     ?
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 -0.294 0.000 -0.688 1570.7 374.3 ?

# Gd4Mn4 RESULTS (APPEND TO CIF)
_vrf_PLAT430_Gd4Mn4              
;
PROBLEM: ALERT: Short Inter D...A Contact O3W  ..O8B
RESPONSE: This is caused by the disorder of ligands.
;
_olex2_submission_special_instructions 'No special instructions were received'
