#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:42:16 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709231.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709231
loop_
_publ_author_name
'Pilichos, Evangelos'
'Bhunia, Pradip'
'Font-Bardia, Mercè'
'Ghosh, Ashutosh'
'Mayans, Júlia'
'Escuer, Albert'
_publ_section_title
;
 Quasi-isotropic SMMs: slow relaxation of the magnetization in polynuclear
 CuII/MnII complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1779
_journal_page_last               1783
_journal_paper_doi               10.1039/d1dt04074j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C74 H80 Cu4 Mn2 N20 Na2 O18, 2(Cl O4)'
_chemical_formula_sum            'C74 H80 Cl2 Cu4 Mn2 N20 Na2 O26'
_chemical_formula_weight         2146.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.897(2)
_cell_angle_beta                 91.793(2)
_cell_angle_gamma                94.147(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3500(6)
_cell_length_b                   13.0272(7)
_cell_length_c                   13.9308(7)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.94
_cell_volume                     2123.85(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70556
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         2.234
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       prism
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.122
_refine_diff_density_max         1.288
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         12847
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+2.2269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11702
_reflns_number_total             12847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04074j2.cif
_cod_data_source_block           I06YB74B_0m_a
_cod_depositor_comments
'Adding full bibliography for 7709229--7709231.cif.'
_cod_database_code               7709231
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.19189(5) 0.38233(5) 0.78904(5) 0.01945(13) Uani 1 1 d . . . . .
Cu1 Cu 0.44467(2) 0.31393(2) 0.75354(2) 0.01748(5) Uani 1 1 d . . . . .
O1 O 0.09802(10) 0.18053(10) 0.70837(10) 0.0234(2) Uani 1 1 d . . . . .
O2 O 0.30230(9) 0.24303(9) 0.72280(9) 0.0202(2) Uani 1 1 d . . . . .
O3 O 0.37736(9) 0.44098(9) 0.81865(9) 0.0187(2) Uani 1 1 d . . . . .
O4 O 0.25009(10) 0.58972(10) 0.89447(9) 0.0224(2) Uani 1 1 d . . . . .
N1 N 0.51450(12) 0.18937(12) 0.67783(12) 0.0232(3) Uani 1 1 d . . . . .
N2 N 0.59040(11) 0.37833(12) 0.79908(12) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.16566(14) 0.10074(14) 0.66974(13) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.13270(16) -0.00718(15) 0.62629(17) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.057839 -0.031505 0.622621 0.040 Uiso 1 1 calc R U . . .
C3 C 0.20934(18) -0.08172(16) 0.5873(2) 0.0399(5) Uani 1 1 d . . . . .
H3 H 0.186291 -0.156300 0.557293 0.048 Uiso 1 1 calc R U . . .
C4 C 0.31695(17) -0.04684(15) 0.59242(16) 0.0316(4) Uani 1 1 d . . . . .
H4 H 0.368016 -0.097626 0.564791 0.038 Uiso 1 1 calc R U . . .
C5 C 0.35388(14) 0.06327(14) 0.63805(13) 0.0226(3) Uani 1 1 d . . . . .
C6 C 0.27799(13) 0.13967(13) 0.67838(12) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.46877(15) 0.09314(15) 0.63998(14) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.514139 0.037101 0.610915 0.029 Uiso 1 1 calc R U . . .
C8 C 0.63126(15) 0.21373(16) 0.67091(15) 0.0279(4) Uani 1 1 d . . . . .
H8A H 0.643853 0.239969 0.612275 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.669887 0.147707 0.661960 0.033 Uiso 1 1 calc R U . . .
C9 C 0.67308(14) 0.30040(15) 0.76810(15) 0.0272(3) Uani 1 1 d . . . . .
H9A H 0.687274 0.266948 0.821664 0.033 Uiso 1 1 calc R U . . .
H9AB H 0.741979 0.337952 0.757176 0.033 Uiso 1 1 calc R U . . .
C10 C 0.61477(13) 0.47112(14) 0.86556(13) 0.0221(3) Uani 1 1 d . . . . .
H10 H 0.688844 0.489335 0.889048 0.026 Uiso 1 1 calc R U . . .
C11 C -0.01523(15) 0.14806(17) 0.70712(17) 0.0321(4) Uani 1 1 d . . . . .
H11A H -0.043517 0.113693 0.637154 0.048 Uiso 1 1 calc R U . . .
H11B H -0.054436 0.211755 0.738126 0.048 Uiso 1 1 calc R U . . .
H11C H -0.025377 0.096473 0.745231 0.048 Uiso 1 1 calc R U . . .
C12 C 0.53860(13) 0.54993(14) 0.90744(13) 0.0202(3) Uani 1 1 d . . . . .
C13 C 0.58013(14) 0.64883(15) 0.97890(13) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.655647 0.660353 0.997938 0.028 Uiso 1 1 calc R U . . .
C14 C 0.51341(15) 0.72844(15) 1.02123(13) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.542710 0.794529 1.068978 0.031 Uiso 1 1 calc R U . . .
C15 C 0.40113(14) 0.71184(14) 0.99364(13) 0.0226(3) Uani 1 1 d . . . . .
H15 H 0.355038 0.767601 1.021469 0.027 Uiso 1 1 calc R U . . .
C16 C 0.35813(13) 0.61476(13) 0.92629(12) 0.0190(3) Uani 1 1 d . . . . .
C17 C 0.42520(13) 0.53022(13) 0.88123(12) 0.0174(3) Uani 1 1 d . . . . .
C18 C 0.17417(14) 0.65784(15) 0.95265(13) 0.0237(3) Uani 1 1 d . . . . .
H18A H 0.188919 0.731660 0.949572 0.035 Uiso 1 1 calc R U . . .
H18B H 0.181570 0.658397 1.023062 0.035 Uiso 1 1 calc R U . . .
H18C H 0.100052 0.630088 0.925155 0.035 Uiso 1 1 calc R U . . .
Cu2 Cu 0.27914(2) 0.64430(2) 0.70990(2) 0.01776(5) Uani 1 1 d . . . . .
Mn2 Mn 0.05118(2) 0.50712(2) 0.62140(2) 0.01966(6) Uani 1 1 d . . . . .
O5 O 0.12289(10) 0.32439(11) 0.53723(10) 0.0250(2) Uani 1 1 d . . . . .
O6 O 0.22887(9) 0.49802(10) 0.64295(9) 0.0193(2) Uani 1 1 d . . . . .
O7 O 0.12842(10) 0.66382(10) 0.71312(9) 0.0230(2) Uani 1 1 d . . . . .
O9 O -0.07918(11) 0.64849(13) 0.71391(11) 0.0315(3) Uani 1 1 d . . . . .
N3 N 0.43081(11) 0.62275(12) 0.69566(11) 0.0192(2) Uani 1 1 d . . . . .
N4 N 0.32565(14) 0.79352(12) 0.77472(13) 0.0285(3) Uani 1 1 d . . . . .
N5 N 0.01486(12) 0.43708(13) 0.73867(11) 0.0242(3) Uani 1 1 d . . . . .
N6 N -0.04386(11) 0.46506(12) 0.80624(11) 0.0199(3) Uani 1 1 d . . . . .
N7 N -0.10104(13) 0.49020(15) 0.87239(12) 0.0294(3) Uani 1 1 d . . . . .
N8 N -0.09041(11) 0.44325(14) 0.51695(12) 0.0257(3) Uani 1 1 d . . . . .
N9 N -0.17803(12) 0.39845(13) 0.51931(12) 0.0246(3) Uani 1 1 d . . . . .
N10 N -0.26307(14) 0.35552(17) 0.51776(17) 0.0398(4) Uani 1 1 d . . . . .
C19 C 0.05916(17) 0.22579(16) 0.48590(16) 0.0313(4) Uani 1 1 d . . . . .
H19A H 0.067787 0.207697 0.413047 0.047 Uiso 1 1 calc R U . . .
H19B H -0.017552 0.234467 0.499618 0.047 Uiso 1 1 calc R U . . .
H19C H 0.083464 0.167451 0.509784 0.047 Uiso 1 1 calc R U . . .
C20 C 0.23345(13) 0.32504(13) 0.52949(12) 0.0194(3) Uani 1 1 d . . . . .
C21 C 0.28828(16) 0.24043(14) 0.47322(13) 0.0242(3) Uani 1 1 d . . . . .
H21 H 0.249419 0.174207 0.434622 0.029 Uiso 1 1 calc R U . . .
C22 C 0.40127(16) 0.25296(15) 0.47352(14) 0.0273(4) Uani 1 1 d . . . . .
H22 H 0.439490 0.194543 0.435477 0.033 Uiso 1 1 calc R U . . .
C23 C 0.45803(14) 0.34878(15) 0.52816(13) 0.0237(3) Uani 1 1 d . . . . .
H23 H 0.535043 0.355990 0.527035 0.028 Uiso 1 1 calc R U . . .
C24 C 0.40347(12) 0.43689(13) 0.58608(12) 0.0181(3) Uani 1 1 d . . . . .
C25 C 0.28929(12) 0.42418(13) 0.58802(11) 0.0166(3) Uani 1 1 d . . . . .
C26 C 0.46860(12) 0.53565(14) 0.64223(12) 0.0193(3) Uani 1 1 d . . . . .
H26 H 0.545333 0.535651 0.639077 0.023 Uiso 1 1 calc R U . . .
C27 C 0.50216(14) 0.71821(14) 0.75442(14) 0.0247(3) Uani 1 1 d . . . . .
H27A H 0.569388 0.723277 0.718651 0.030 Uiso 1 1 calc R U . . .
H27B H 0.522818 0.711354 0.821281 0.030 Uiso 1 1 calc R U . . .
C28 C 0.44272(18) 0.81970(16) 0.7681(2) 0.0379(5) Uani 1 1 d . . . . .
H28A H 0.471654 0.876686 0.830480 0.045 Uiso 1 1 calc R U . . .
H28B H 0.454283 0.847362 0.710142 0.045 Uiso 1 1 calc R U . . .
C29 C 0.2637(2) 0.86814(16) 0.8148(2) 0.0401(5) Uani 1 1 d . . . . .
H29 H 0.297240 0.939052 0.846538 0.048 Uiso 1 1 calc R U . . .
C30 C 0.14618(19) 0.85244(16) 0.81528(18) 0.0353(5) Uani 1 1 d . . . . .
C31 C 0.0908(3) 0.94245(19) 0.8680(2) 0.0529(7) Uani 1 1 d . . . . .
H31 H 0.131210 1.008839 0.903774 0.063 Uiso 1 1 calc R U . . .
C32 C -0.0202(2) 0.9351(2) 0.8683(2) 0.0534(8) Uani 1 1 d . . . . .
H32 H -0.056117 0.996694 0.903350 0.064 Uiso 1 1 calc R U . . .
C33 C -0.0812(2) 0.83804(19) 0.81753(18) 0.0403(5) Uani 1 1 d . . . . .
H33 H -0.158326 0.833588 0.817892 0.048 Uiso 1 1 calc R U . . .
C34 C -0.02907(16) 0.74843(16) 0.76675(14) 0.0283(4) Uani 1 1 d . . . . .
C35 C 0.08553(15) 0.75382(15) 0.76421(13) 0.0248(3) Uani 1 1 d . . . . .
C36 C -0.19470(16) 0.6336(2) 0.71940(17) 0.0400(5) Uani 1 1 d . . . . .
H36A H -0.229941 0.682917 0.690042 0.060 Uiso 1 1 calc R U . . .
H36B H -0.212608 0.649046 0.790209 0.060 Uiso 1 1 calc R U . . .
H36C H -0.220536 0.558631 0.681718 0.060 Uiso 1 1 calc R U . . .
O8 O 0.13030(13) 0.35766(12) 0.93625(11) 0.0324(3) Uani 1 1 d . . . . .
H8O H 0.115903 0.408399 0.986977 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1088(2) 0.25791(19) 0.95497(17) 0.0414(5) Uani 1 1 d . . . . .
H37A H 0.030276 0.237837 0.947559 0.062 Uiso 1 1 calc R U . . .
H37B H 0.135570 0.264730 1.023812 0.062 Uiso 1 1 calc R U . . .
H37C H 0.145691 0.201850 0.906530 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.68960(5) 0.01382(4) 0.81944(5) 0.04410(15) Uani 1 1 d . . . . .
O10 O 0.58674(15) 0.05922(13) 0.82247(19) 0.0576(6) Uani 1 1 d . . . . .
O11 O 0.7683(8) 0.1027(7) 0.8561(8) 0.0498(15) Uani 0.5 1 d . U P A 1
O12 O 0.6911(4) -0.0514(4) 0.7282(4) 0.0674(7) Uani 0.5 1 d . U P A 1
O13 O 0.6876(3) -0.0533(3) 0.8905(4) 0.0542(7) Uani 0.5 1 d . U P A 1
O11' O 0.7711(9) 0.0826(7) 0.8830(8) 0.0533(16) Uani 0.5 1 d . U P A 2
O12' O 0.7456(4) -0.0008(4) 0.7117(4) 0.0706(8) Uani 0.5 1 d . U P A 2
O13' O 0.6827(3) -0.0960(4) 0.8108(4) 0.0612(7) Uani 0.5 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Na1 O2 105.87(5) . . ?
O8 Na1 O3 107.43(6) . . ?
O2 Na1 O3 67.62(4) . . ?
O8 Na1 N5 94.09(6) . . ?
O2 Na1 N5 136.49(6) . . ?
O3 Na1 N5 141.85(6) . . ?
O8 Na1 O1 82.18(5) . . ?
O2 Na1 O1 61.48(4) . . ?
O3 Na1 O1 128.80(5) . . ?
N5 Na1 O1 84.25(5) . . ?
O8 Na1 O4 88.21(5) . . ?
O2 Na1 O4 128.79(5) . . ?
O3 Na1 O4 61.20(4) . . ?
N5 Na1 O4 89.21(5) . . ?
O1 Na1 O4 167.94(5) . . ?
O8 Na1 O6 155.78(5) . . ?
O2 Na1 O6 97.90(4) . . ?
O3 Na1 O6 77.21(4) . . ?
N5 Na1 O6 71.01(4) . . ?
O1 Na1 O6 114.01(4) . . ?
O4 Na1 O6 73.02(4) . . ?
O8 Na1 Cu1 111.21(5) . . ?
O2 Na1 Cu1 33.86(3) . . ?
O3 Na1 Cu1 33.78(3) . . ?
N5 Na1 Cu1 154.43(4) . . ?
O1 Na1 Cu1 95.28(3) . . ?
O4 Na1 Cu1 94.99(3) . . ?
O6 Na1 Cu1 86.10(3) . . ?
O8 Na1 Mn2 127.03(5) . . ?
O2 Na1 Mn2 120.42(4) . . ?
O3 Na1 Mn2 112.74(4) . . ?
N5 Na1 Mn2 34.18(4) . . ?
O1 Na1 Mn2 97.56(3) . . ?
O4 Na1 Mn2 82.41(3) . . ?
O6 Na1 Mn2 37.04(2) . . ?
Cu1 Na1 Mn2 121.46(2) . . ?
O3 Cu1 O2 86.59(5) . . ?
O3 Cu1 N1 175.16(6) . . ?
O2 Cu1 N1 94.30(6) . . ?
O3 Cu1 N2 94.53(6) . . ?
O2 Cu1 N2 172.60(6) . . ?
N1 Cu1 N2 85.19(6) . . ?
O3 Cu1 Na1 43.57(4) . . ?
O2 Cu1 Na1 43.06(4) . . ?
N1 Cu1 Na1 136.95(5) . . ?
N2 Cu1 Na1 137.86(5) . . ?
C1 O1 C11 117.27(14) . . ?
C1 O1 Na1 116.82(10) . . ?
C11 O1 Na1 125.82(11) . . ?
C6 O2 Cu1 125.95(11) . . ?
C6 O2 Na1 130.93(10) . . ?
Cu1 O2 Na1 103.08(5) . . ?
C17 O3 Cu1 126.27(10) . . ?
C17 O3 Na1 129.65(10) . . ?
Cu1 O3 Na1 102.65(5) . . ?
C16 O4 C18 116.81(13) . . ?
C16 O4 Na1 116.17(10) . . ?
C18 O4 Na1 121.45(10) . . ?
C7 N1 C8 121.49(16) . . ?
C7 N1 Cu1 125.82(13) . . ?
C8 N1 Cu1 112.62(12) . . ?
C10 N2 C9 120.60(15) . . ?
C10 N2 Cu1 125.33(12) . . ?
C9 N2 Cu1 112.67(11) . . ?
O1 C1 C2 125.18(16) . . ?
O1 C1 C6 113.55(14) . . ?
C2 C1 C6 121.27(16) . . ?
C1 C2 C3 120.24(18) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.94(18) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.31(18) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.64(16) . . ?
C4 C5 C7 117.68(16) . . ?
C6 C5 C7 122.67(15) . . ?
O2 C6 C5 125.23(15) . . ?
O2 C6 C1 117.20(14) . . ?
C5 C6 C1 117.58(15) . . ?
N1 C7 C5 125.10(16) . . ?
N1 C7 H7 117.5 . . ?
C5 C7 H7 117.5 . . ?
N1 C8 C9 107.91(15) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8AB 110.1 . . ?
C9 C8 H8AB 110.1 . . ?
H8A C8 H8AB 108.4 . . ?
N2 C9 C8 108.58(14) . . ?
N2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N2 C9 H9AB 110.0 . . ?
C8 C9 H9AB 110.0 . . ?
H9A C9 H9AB 108.4 . . ?
N2 C10 C12 125.26(15) . . ?
N2 C10 H10 117.4 . . ?
C12 C10 H10 117.4 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.86(16) . . ?
C13 C12 C10 117.59(15) . . ?
C17 C12 C10 122.53(15) . . ?
C14 C13 C12 121.21(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.76(16) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.11(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O4 C16 C15 125.01(15) . . ?
O4 C16 C17 113.49(14) . . ?
C15 C16 C17 121.49(15) . . ?
O3 C17 C12 125.26(15) . . ?
O3 C17 C16 117.24(14) . . ?
C12 C17 C16 117.50(14) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 Cu2 O7 83.13(5) . . ?
O6 Cu2 N4 177.85(6) . . ?
O7 Cu2 N4 95.20(7) . . ?
O6 Cu2 N3 95.41(5) . . ?
O7 Cu2 N3 175.60(6) . . ?
N4 Cu2 N3 86.15(7) . . ?
N5 Mn2 O7 99.49(6) . . ?
N5 Mn2 N8 101.05(6) . . ?
O7 Mn2 N8 138.48(6) . . ?
N5 Mn2 O6 92.51(5) . . ?
O7 Mn2 O6 69.69(4) . . ?
N8 Mn2 O6 143.98(5) . . ?
N5 Mn2 N8 171.89(6) . 2_566 ?
O7 Mn2 N8 87.72(6) . 2_566 ?
N8 Mn2 N8 75.45(6) . 2_566 ?
O6 Mn2 N8 86.51(5) . 2_566 ?
N5 Mn2 Na1 40.76(4) . . ?
O7 Mn2 Na1 88.48(4) . . ?
N8 Mn2 Na1 129.43(5) . . ?
O6 Mn2 Na1 52.07(3) . . ?
N8 Mn2 Na1 136.72(4) 2_566 . ?
C20 O5 C19 117.16(15) . . ?
C25 O6 Cu2 124.64(10) . . ?
C25 O6 Mn2 127.38(10) . . ?
Cu2 O6 Mn2 102.46(5) . . ?
C25 O6 Na1 93.12(9) . . ?
Cu2 O6 Na1 110.32(5) . . ?
Mn2 O6 Na1 90.89(4) . . ?
C35 O7 Cu2 125.27(12) . . ?
C35 O7 Mn2 130.74(12) . . ?
Cu2 O7 Mn2 103.96(5) . . ?
C34 O9 C36 116.93(16) . . ?
C26 N3 C27 122.08(14) . . ?
C26 N3 Cu2 125.17(12) . . ?
C27 N3 Cu2 112.74(11) . . ?
C29 N4 C28 120.80(18) . . ?
C29 N4 Cu2 125.73(16) . . ?
C28 N4 Cu2 113.30(13) . . ?
N6 N5 Mn2 129.56(13) . . ?
N6 N5 Na1 113.88(11) . . ?
Mn2 N5 Na1 105.06(6) . . ?
N7 N6 N5 178.55(19) . . ?
N9 N8 Mn2 136.39(13) . . ?
N9 N8 Mn2 118.86(12) . 2_566 ?
Mn2 N8 Mn2 104.55(6) . 2_566 ?
N10 N9 N8 177.3(2) . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C20 C21 125.92(16) . . ?
O5 C20 C25 112.58(14) . . ?
C21 C20 C25 121.49(15) . . ?
C20 C21 C22 119.32(17) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.75(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.92(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.75(15) . . ?
C25 C24 C26 123.26(14) . . ?
C23 C24 C26 117.98(14) . . ?
O6 C25 C24 124.89(15) . . ?
O6 C25 C20 116.36(14) . . ?
C24 C25 C20 118.74(14) . . ?
N3 C26 C24 125.15(14) . . ?
N3 C26 H26 117.4 . . ?
C24 C26 H26 117.4 . . ?
N3 C27 C28 109.37(15) . . ?
N3 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
N3 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N4 C28 C27 109.29(15) . . ?
N4 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N4 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
N4 C29 C30 124.9(2) . . ?
N4 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C35 C30 C31 119.1(2) . . ?
C35 C30 C29 123.38(17) . . ?
C31 C30 C29 117.5(2) . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
O9 C34 C33 125.6(2) . . ?
O9 C34 C35 113.40(15) . . ?
C33 C34 C35 121.0(2) . . ?
O7 C35 C30 124.52(17) . . ?
O7 C35 C34 116.74(18) . . ?
C30 C35 C34 118.75(17) . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O8 Na1 126.56(13) . . ?
C37 O8 H8O 109.5 . . ?
Na1 O8 H8O 124.0 . . ?
O8 C37 H37A 109.5 . . ?
O8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O11' Cl1 O13' 118.9(3) . . ?
O12 Cl1 O11 120.7(5) . . ?
O12 Cl1 O10 104.5(2) . . ?
O11' Cl1 O10 114.0(4) . . ?
O13' Cl1 O10 114.64(19) . . ?
O11 Cl1 O10 105.8(4) . . ?
O12 Cl1 O13 107.9(3) . . ?
O11 Cl1 O13 109.5(3) . . ?
O10 Cl1 O13 107.54(18) . . ?
O11' Cl1 O12' 98.7(5) . . ?
O13' Cl1 O12' 95.1(3) . . ?
O10 Cl1 O12' 112.2(2) . . ?
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
Na1 O8 2.3140(15) . ?
Na1 O2 2.3262(13) . ?
Na1 O3 2.3440(13) . ?
Na1 N5 2.4937(16) . ?
Na1 O1 2.6795(14) . ?
Na1 O4 2.6809(14) . ?
Na1 O6 2.9096(14) . ?
Na1 Cu1 3.3185(7) . ?
Na1 Mn2 3.6885(7) . ?
Cu1 O3 1.8912(12) . ?
Cu1 O2 1.8981(12) . ?
Cu1 N1 1.9227(15) . ?
Cu1 N2 1.9309(14) . ?
O1 C1 1.370(2) . ?
O1 C11 1.430(2) . ?
O2 C6 1.3054(19) . ?
O3 C17 1.3062(19) . ?
O4 C16 1.3764(19) . ?
O4 C18 1.432(2) . ?
N1 C7 1.281(2) . ?
N1 C8 1.466(2) . ?
N2 C10 1.285(2) . ?
N2 C9 1.472(2) . ?
C1 C2 1.374(2) . ?
C1 C6 1.431(2) . ?
C2 C3 1.405(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(2) . ?
C5 C7 1.441(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C12 1.444(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.414(2) . ?
C12 C17 1.421(2) . ?
C13 C14 1.371(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cu2 O6 1.8939(12) . ?
Cu2 O7 1.8969(12) . ?
Cu2 N4 1.9109(16) . ?
Cu2 N3 1.9213(14) . ?
Mn2 N5 2.1460(15) . ?
Mn2 O7 2.1791(13) . ?
Mn2 N8 2.1803(15) . ?
Mn2 O6 2.2221(11) . ?
Mn2 N8 2.2686(15) 2_566 ?
O5 C20 1.373(2) . ?
O5 C19 1.426(2) . ?
O6 C25 1.3247(18) . ?
O7 C35 1.328(2) . ?
O9 C34 1.373(3) . ?
O9 C36 1.434(2) . ?
N3 C26 1.280(2) . ?
N3 C27 1.471(2) . ?
N4 C29 1.281(3) . ?
N4 C28 1.474(3) . ?
N5 N6 1.189(2) . ?
N6 N7 1.159(2) . ?
N8 N9 1.198(2) . ?
N9 N10 1.150(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.378(2) . ?
C20 C25 1.413(2) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(2) . ?
C24 C26 1.451(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.452(3) . ?
C29 H29 0.9500 . ?
C30 C35 1.408(3) . ?
C30 C31 1.415(3) . ?
C31 C32 1.367(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O8 C37 1.411(3) . ?
O8 H8O 0.8400 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl1 O12 1.295(5) . ?
Cl1 O11' 1.388(10) . ?
Cl1 O13' 1.394(4) . ?
Cl1 O11 1.410(10) . ?
Cl1 O10 1.4359(18) . ?
Cl1 O13 1.509(4) . ?
Cl1 O12' 1.636(6) . ?
