#------------------------------------------------------------------------------
#$Date: 2022-10-25 02:11:05 +0300 (Tue, 25 Oct 2022) $
#$Revision: 278757 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711545.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_7711545
loop_
_publ_author_name
'Pilichos, Evangelos'
'Font-Bardia, Merce'
'Mayans, Julia'
'Escuer, Albert'
_publ_section_title
;
 Occurrence of slow relaxation of the magnetization in a family of
 copper(II)/manganese(II) quasi-isotropic complexes with different ground
 spin states.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02807G
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety
'2(C49 H60 Cu2 Mn N4 O9), 4(Cl O4), 2(C H2 Cl2), C H4 O'
_chemical_formula_sum            'C101 H128 Cl8 Cu4 Mn2 N8 O35'
_chemical_formula_weight         2661.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2022-10-03 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.148(2)
_cell_angle_beta                 100.531(2)
_cell_angle_gamma                111.062(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2722(6)
_cell_length_b                   14.5327(7)
_cell_length_c                   17.2926(8)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.55
_cell_volume                     2714.5(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92517
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_min         2.212
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol / ether'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1463
_refine_ls_number_reflns         32768
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0481
_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)+(0.0819P)²+2.5254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                27736
_reflns_number_total             32768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02807g2.cif
_cod_data_source_block           I06ZB114A_0m_b
_cod_database_code               7711545
_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'
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
Cu1A Cu 0.67737(6) 0.42325(5) 0.82533(4) 0.02304(14) Uani 1 1 d . . . . .
Cu2A Cu 0.80939(6) 0.84291(5) 0.73085(4) 0.02481(15) Uani 1 1 d . . . . .
Mn1A Mn 0.71728(7) 0.63669(6) 0.78634(5) 0.02256(17) Uani 1 1 d . . . . .
O1A O 0.7078(4) 0.7409(3) 0.9218(2) 0.0240(8) Uani 1 1 d . . . . .
O2A O 0.6900(4) 0.5553(3) 0.8773(2) 0.0245(8) Uani 1 1 d . . . . .
O3A O 0.6843(4) 0.4779(3) 0.7342(2) 0.0257(8) Uani 1 1 d . . . . .
O4A O 0.6808(4) 0.5730(4) 0.6238(2) 0.0279(9) Uani 1 1 d . . . . .
O5A O 0.9425(4) 0.6548(3) 0.8660(3) 0.0264(8) Uani 1 1 d . . . . .
O6A O 0.8764(4) 0.7593(3) 0.7782(2) 0.0226(8) Uani 1 1 d . . . . .
O7A O 0.6649(4) 0.7477(4) 0.7449(2) 0.0259(8) Uani 1 1 d . . . . .
O8A O 0.4984(4) 0.5901(4) 0.7608(3) 0.0374(11) Uani 1 1 d . . . . .
N1A N 0.6875(4) 0.3793(4) 0.9230(3) 0.0259(9) Uani 1 1 d . . . . .
N2A N 0.6529(4) 0.2872(4) 0.7686(3) 0.0260(10) Uani 1 1 d . . . . .
N3A N 0.9543(5) 0.9248(4) 0.7063(3) 0.0314(11) Uani 1 1 d . . . . .
N4A N 0.7258(6) 0.9007(5) 0.6615(3) 0.0344(13) Uani 1 1 d . . . . .
C1A C 0.5633(6) 0.8182(6) 0.9285(4) 0.0322(13) Uani 1 1 d . . . . .
H1AA H 0.513849 0.775638 0.873020 0.048 Uiso 1 1 calc R U . . .
H1AB H 0.557110 0.884610 0.938759 0.048 Uiso 1 1 calc R U . . .
H1AC H 0.533982 0.783256 0.968521 0.048 Uiso 1 1 calc R U . . .
C2A C 0.6927(6) 0.8351(5) 0.9367(4) 0.0274(12) Uani 1 1 d . . . . .
H2AA H 0.722642 0.872179 0.897324 0.033 Uiso 1 1 calc R U . . .
H2AB H 0.742443 0.878738 0.992654 0.033 Uiso 1 1 calc R U . . .
C3A C 0.6931(5) 0.6881(5) 0.9806(3) 0.0225(10) Uani 1 1 d . . . . .
C4A C 0.6915(5) 0.7275(5) 1.0589(3) 0.0228(11) Uani 1 1 d . . . . .
H4A H 0.697387 0.795723 1.076175 0.027 Uiso 1 1 calc R U . . .
C5A C 0.6811(5) 0.6662(5) 1.1138(3) 0.0265(12) Uani 1 1 d . . . . .
H5A H 0.677321 0.692229 1.167580 0.032 Uiso 1 1 calc R U . . .
C6A C 0.6764(5) 0.5710(5) 1.0896(4) 0.0248(11) Uani 1 1 d . . . . .
H6A H 0.671706 0.531245 1.127503 0.030 Uiso 1 1 calc R U . . .
C7A C 0.6784(5) 0.5282(5) 1.0098(3) 0.0219(10) Uani 1 1 d . . . . .
C8A C 0.6865(5) 0.5871(4) 0.9543(3) 0.0204(10) Uani 1 1 d . . . . .
C9A C 0.6828(5) 0.4269(4) 0.9920(4) 0.0260(11) Uani 1 1 d . . . . .
H9A H 0.682090 0.394337 1.034606 0.031 Uiso 1 1 calc R U . . .
C10A C 0.7056(5) 0.2819(4) 0.9089(4) 0.0282(10) Uani 1 1 d . . . . .
H10A H 0.792990 0.300172 0.910753 0.034 Uiso 1 1 calc R U . . .
C11A C 0.6774(6) 0.2221(5) 0.9711(4) 0.0351(14) Uani 1 1 d . . . . .
H11A H 0.592339 0.204968 0.972773 0.042 Uiso 1 1 calc R U . . .
H11B H 0.731683 0.264077 1.026413 0.042 Uiso 1 1 calc R U . . .
C12A C 0.6971(6) 0.1221(5) 0.9450(4) 0.0381(14) Uani 1 1 d . . . . .
H12A H 0.784533 0.140414 0.950493 0.046 Uiso 1 1 calc R U . . .
H12B H 0.672903 0.079926 0.982620 0.046 Uiso 1 1 calc R U . . .
C13A C 0.6255(6) 0.0592(4) 0.8582(4) 0.0364(13) Uani 1 1 d . . . . .
H13A H 0.537617 0.034397 0.853895 0.044 Uiso 1 1 calc R U . . .
H13B H 0.644567 -0.001516 0.843955 0.044 Uiso 1 1 calc R U . . .
C14A C 0.6551(6) 0.1229(5) 0.7964(4) 0.0321(13) Uani 1 1 d . . . . .
H14A H 0.741458 0.143449 0.796983 0.039 Uiso 1 1 calc R U . . .
H14B H 0.604099 0.081104 0.740270 0.039 Uiso 1 1 calc R U . . .
C15A C 0.6298(5) 0.2173(4) 0.8214(3) 0.0265(10) Uani 1 1 d . . . . .
H15A H 0.542240 0.193523 0.820462 0.032 Uiso 1 1 calc R U . . .
C16A C 0.6458(5) 0.2571(4) 0.6927(4) 0.0274(11) Uani 1 1 d . . . . .
H16A H 0.633712 0.187708 0.671495 0.033 Uiso 1 1 calc R U . . .
C17A C 0.6547(6) 0.3193(5) 0.6363(4) 0.0270(12) Uani 1 1 d . . . . .
C18A C 0.6407(6) 0.2715(6) 0.5538(4) 0.0365(15) Uani 1 1 d . . . . .
H18A H 0.630202 0.201785 0.538391 0.044 Uiso 1 1 calc R U . . .
C19A C 0.6420(7) 0.3226(6) 0.4959(4) 0.0415(17) Uani 1 1 d . . . . .
H19A H 0.632252 0.288044 0.440867 0.050 Uiso 1 1 calc R U . . .
C20A C 0.6572(6) 0.4250(5) 0.5156(4) 0.0330(13) Uani 1 1 d . . . . .
H20A H 0.658473 0.459758 0.474331 0.040 Uiso 1 1 calc R U . . .
C21A C 0.6707(6) 0.4760(5) 0.5961(4) 0.0270(12) Uani 1 1 d . . . . .
C22A C 0.6706(5) 0.4238(5) 0.6585(3) 0.0250(11) Uani 1 1 d . . . . .
C23A C 0.6942(6) 0.6340(5) 0.5665(4) 0.0296(12) Uani 1 1 d . . . . .
H23A H 0.677152 0.694512 0.586844 0.035 Uiso 1 1 calc R U . . .
H23B H 0.634016 0.592647 0.512929 0.035 Uiso 1 1 calc R U . . .
C24A C 0.8204(7) 0.6701(6) 0.5548(4) 0.0350(14) Uani 1 1 d . . . . .
H24A H 0.834413 0.610512 0.529306 0.053 Uiso 1 1 calc R U . . .
H24B H 0.880530 0.707181 0.608221 0.053 Uiso 1 1 calc R U . . .
H24C H 0.828009 0.715833 0.519407 0.053 Uiso 1 1 calc R U . . .
C25A C 0.9872(7) 0.5074(6) 0.8843(5) 0.0389(15) Uani 1 1 d . . . . .
H25A H 0.911138 0.462470 0.842078 0.058 Uiso 1 1 calc R U . . .
H25B H 1.001980 0.472098 0.925395 0.058 Uiso 1 1 calc R U . . .
H25C H 1.054485 0.524254 0.859057 0.058 Uiso 1 1 calc R U . . .
C26A C 0.9781(6) 0.6057(5) 0.9255(4) 0.0300(12) Uani 1 1 d . . . . .
H26A H 0.917731 0.589562 0.957276 0.036 Uiso 1 1 calc R U . . .
H26B H 1.057674 0.653803 0.964207 0.036 Uiso 1 1 calc R U . . .
C27A C 1.0319(5) 0.7154(4) 0.8375(3) 0.0228(10) Uani 1 1 d . . . . .
C28A C 1.1491(5) 0.7232(5) 0.8520(4) 0.0255(11) Uani 1 1 d . . . . .
H28A H 1.173881 0.683800 0.883454 0.031 Uiso 1 1 calc R U . . .
C29A C 1.2321(5) 0.7893(5) 0.8202(4) 0.0257(11) Uani 1 1 d . . . . .
H29A H 1.313214 0.794665 0.830685 0.031 Uiso 1 1 calc R U . . .
C30A C 1.1971(5) 0.8467(5) 0.7739(3) 0.0249(11) Uani 1 1 d . . . . .
H30A H 1.253484 0.890130 0.751651 0.030 Uiso 1 1 calc R U . . .
C31A C 1.0766(5) 0.8404(4) 0.7597(3) 0.0223(10) Uani 1 1 d . . . . .
C32A C 0.9915(5) 0.7727(4) 0.7900(3) 0.0215(10) Uani 1 1 d . . . . .
C33A C 1.0519(6) 0.9117(5) 0.7179(4) 0.0291(12) Uani 1 1 d . . . . .
H33A H 1.114222 0.951701 0.697730 0.035 Uiso 1 1 calc R U . . .
C34A C 0.9367(7) 1.0066(5) 0.6737(4) 0.0396(15) Uani 1 1 d . . . . .
H34A H 0.942000 1.060231 0.721947 0.047 Uiso 1 1 calc R U . . .
C35A C 1.0288(9) 1.0611(8) 0.6331(6) 0.057(2) Uani 1 1 d . . . . .
H35A H 1.028395 1.011448 0.584852 0.069 Uiso 1 1 calc R U . . .
H35B H 1.110985 1.092192 0.671902 0.069 Uiso 1 1 calc R U . . .
C36A C 0.9971(9) 1.1458(7) 0.6059(6) 0.062(2) Uani 1 1 d . . . . .
H36A H 1.010546 1.200842 0.655011 0.074 Uiso 1 1 calc R U . . .
H36B H 1.052019 1.176442 0.573647 0.074 Uiso 1 1 calc R U . . .
C37A C 0.8662(10) 1.1041(8) 0.5544(5) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.848637 1.161736 0.541625 0.071 Uiso 1 1 calc R U . . .
H37B H 0.855899 1.055881 0.501862 0.071 Uiso 1 1 calc R U . . .
C38A C 0.7757(9) 1.0490(7) 0.5968(5) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.692334 1.019843 0.559742 0.062 Uiso 1 1 calc R U . . .
H38B H 0.779491 1.098074 0.646738 0.062 Uiso 1 1 calc R U . . .
C39A C 0.8067(7) 0.9623(5) 0.6198(4) 0.0371(13) Uani 1 1 d . . . . .
H39A H 0.801790 0.914522 0.567975 0.044 Uiso 1 1 calc R U . . .
C40A C 0.6096(7) 0.8741(7) 0.6426(4) 0.0404(18) Uani 1 1 d . . . . .
H40A H 0.579243 0.909736 0.609906 0.048 Uiso 1 1 calc R U . . .
C41A C 0.5201(7) 0.7946(7) 0.6664(4) 0.0364(16) Uani 1 1 d . . . . .
C42A C 0.3953(8) 0.7753(8) 0.6372(4) 0.050(2) Uani 1 1 d . . . . .
H42A H 0.373869 0.818383 0.608377 0.060 Uiso 1 1 calc R U . . .
C43A C 0.3071(7) 0.6965(8) 0.6501(4) 0.050(2) Uani 1 1 d . . . . .
H43A H 0.224500 0.685627 0.631165 0.060 Uiso 1 1 calc R U . . .
C44A C 0.3362(6) 0.6318(7) 0.6904(4) 0.045(2) Uani 1 1 d . . . . .
H44A H 0.273965 0.575440 0.698176 0.054 Uiso 1 1 calc R U . . .
C45A C 0.4589(6) 0.6503(6) 0.7200(4) 0.0371(16) Uani 1 1 d . . . . .
C46A C 0.5521(6) 0.7340(6) 0.7118(4) 0.0323(15) Uani 1 1 d . . . . .
C47A C 0.4106(6) 0.5029(6) 0.7791(5) 0.0458(19) Uani 1 1 d . . . . .
H47A H 0.342024 0.519891 0.788555 0.055 Uiso 1 1 calc R U . . .
H47B H 0.450459 0.494051 0.830622 0.055 Uiso 1 1 calc R U . . .
C48A C 0.3606(6) 0.4022(4) 0.7128(4) 0.0369(12) Uani 1 1 d . . . . .
H48A H 0.312178 0.407291 0.663355 0.055 Uiso 1 1 calc R U . . .
H48B H 0.309347 0.347117 0.731817 0.055 Uiso 1 1 calc R U . . .
H48C H 0.427980 0.386781 0.700181 0.055 Uiso 1 1 calc R U . . .
Cl1A Cl 1.04631(14) 1.27595(12) 0.86248(10) 0.0339(3) Uani 1 1 d . . . . .
O9A O 1.0352(10) 1.3152(7) 0.9409(4) 0.091(3) Uani 1 1 d . . . . .
O10A O 1.1563(5) 1.3448(5) 0.8535(5) 0.0582(17) Uani 1 1 d . . . . .
O11A O 1.0490(5) 1.1762(4) 0.8564(4) 0.0522(14) Uani 1 1 d . . . . .
O12A O 0.9482(5) 1.2695(5) 0.7996(4) 0.0548(15) Uani 1 1 d . . . . .
Cl2A Cl 0.64017(15) 0.76999(18) 0.38584(12) 0.0488(5) Uani 1 1 d . . . . .
O13A O 0.7643(5) 0.8272(4) 0.4229(3) 0.0433(13) Uani 1 1 d . . . . .
O14A O 0.5468(10) 0.7725(10) 0.4128(8) 0.043(3) Uani 0.5 1 d . . P A 1
O14' O 0.5945(9) 0.8385(9) 0.4467(6) 0.043(2) Uani 0.5 1 d . . P A 2
O15A O 0.6088(6) 0.7779(7) 0.3038(4) 0.087(3) Uani 1 1 d . . . . .
O16' O 0.5904(11) 0.6782(8) 0.3939(6) 0.043(2) Uani 0.5 1 d . . P A 2
O16A O 0.6315(12) 0.6572(9) 0.3762(9) 0.045(3) Uani 0.5 1 d . . P A 1
Cu1B Cu 0.32705(6) 0.37604(5) 0.17371(4) 0.02058(13) Uani 1 1 d . . . . .
Cu2B Cu 0.19929(6) -0.03888(5) 0.27316(4) 0.02211(14) Uani 1 1 d . . . . .
Mn2B Mn 0.28494(7) 0.16365(6) 0.21349(5) 0.02090(16) Uani 1 1 d . . . . .
O1B O 0.3293(4) 0.2309(3) 0.3780(2) 0.0264(8) Uani 1 1 d . . . . .
O2B O 0.3125(4) 0.3211(3) 0.2646(2) 0.0192(7) Uani 1 1 d . . . . .
O3B O 0.3168(4) 0.2443(3) 0.1225(2) 0.0233(8) Uani 1 1 d . . . . .
O4B O 0.2870(4) 0.0565(3) 0.0752(2) 0.0236(8) Uani 1 1 d . . . . .
O5B O 0.5035(4) 0.2136(4) 0.2404(3) 0.0380(11) Uani 1 1 d D . . . .
O6B O 0.3409(4) 0.0548(4) 0.2538(3) 0.0273(9) Uani 1 1 d . . . . .
O7B O 0.1308(3) 0.0459(3) 0.2297(2) 0.0206(7) Uani 1 1 d . . . . .
O8B O 0.0588(4) 0.1418(3) 0.1371(2) 0.0210(7) Uani 1 1 d . . . . .
N1B N 0.3152(4) 0.5003(3) 0.2230(3) 0.0203(8) Uani 1 1 d . . . . .
N2B N 0.3541(4) 0.4320(4) 0.0836(3) 0.0234(9) Uani 1 1 d . . . . .
N3B N 0.2843(5) -0.1051(4) 0.3291(3) 0.0290(11) Uani 1 1 d . . . . .
N4B N 0.0686(5) -0.1031(4) 0.3175(3) 0.0243(9) Uani 1 1 d . . . . .
C1B C 0.1874(7) 0.1439(5) 0.4506(4) 0.0337(13) Uani 1 1 d . . . . .
H1BA H 0.125455 0.115467 0.397699 0.051 Uiso 1 1 calc R U . . .
H1BB H 0.183099 0.205687 0.481977 0.051 Uiso 1 1 calc R U . . .
H1BC H 0.173150 0.092678 0.481375 0.051 Uiso 1 1 calc R U . . .
C2B C 0.3124(6) 0.1714(5) 0.4364(4) 0.0305(13) Uani 1 1 d . . . . .
H2BA H 0.375226 0.211490 0.489134 0.037 Uiso 1 1 calc R U . . .
H2BB H 0.322961 0.107581 0.415883 0.037 Uiso 1 1 calc R U . . .
C3B C 0.3402(5) 0.3308(4) 0.4036(3) 0.0216(10) Uani 1 1 d . . . . .
C4B C 0.3615(6) 0.3844(5) 0.4838(3) 0.0277(12) Uani 1 1 d . . . . .
H4B H 0.369422 0.352314 0.526253 0.033 Uiso 1 1 calc R U . . .
C5B C 0.3716(6) 0.4856(5) 0.5031(4) 0.0294(12) Uani 1 1 d . . . . .
H5B H 0.385552 0.522032 0.558338 0.035 Uiso 1 1 calc R U . . .
C6B C 0.3614(6) 0.5321(5) 0.4423(4) 0.0262(11) Uani 1 1 d . . . . .
H6B H 0.368320 0.600914 0.455606 0.031 Uiso 1 1 calc R U . . .
C7B C 0.3406(5) 0.4788(4) 0.3597(3) 0.0217(10) Uani 1 1 d . . . . .
C8B C 0.3312(5) 0.3771(4) 0.3401(3) 0.0181(9) Uani 1 1 d . . . . .
C9B C 0.3257(5) 0.5333(4) 0.2990(3) 0.0227(10) Uani 1 1 d . . . . .
H9B H 0.323520 0.598437 0.317517 0.027 Uiso 1 1 calc R U . . .
C10B C 0.2934(4) 0.5535(4) 0.1607(3) 0.0214(8) Uani 1 1 d . . . . .
H10B H 0.206382 0.516180 0.127947 0.026 Uiso 1 1 calc R U . . .
C11B C 0.3185(5) 0.6657(4) 0.1927(4) 0.0265(11) Uani 1 1 d . . . . .
H11C H 0.404825 0.705140 0.224355 0.032 Uiso 1 1 calc R U . . .
H11D H 0.267464 0.673193 0.229606 0.032 Uiso 1 1 calc R U . . .
C12B C 0.2901(6) 0.7070(4) 0.1206(4) 0.0324(11) Uani 1 1 d . . . . .
H12C H 0.307283 0.780692 0.141127 0.039 Uiso 1 1 calc R U . . .
H12D H 0.202798 0.669626 0.090849 0.039 Uiso 1 1 calc R U . . .
C13B C 0.3662(6) 0.6945(5) 0.0619(4) 0.0326(12) Uani 1 1 d . . . . .
H13C H 0.453135 0.737410 0.090264 0.039 Uiso 1 1 calc R U . . .
H13D H 0.343483 0.719087 0.014428 0.039 Uiso 1 1 calc R U . . .
C14B C 0.3478(6) 0.5826(4) 0.0312(4) 0.0261(11) Uani 1 1 d . . . . .
H14C H 0.263396 0.540905 -0.003340 0.031 Uiso 1 1 calc R U . . .
H14D H 0.403465 0.578156 -0.002731 0.031 Uiso 1 1 calc R U . . .
C15B C 0.3724(5) 0.5406(4) 0.1032(3) 0.0242(9) Uani 1 1 d . . . . .
H15B H 0.459201 0.582576 0.135228 0.029 Uiso 1 1 calc R U . . .
C16B C 0.3557(5) 0.3813(4) 0.0140(3) 0.0240(10) Uani 1 1 d . . . . .
H16B H 0.367392 0.416815 -0.026582 0.029 Uiso 1 1 calc R U . . .
C17B C 0.3413(5) 0.2761(4) -0.0080(3) 0.0233(10) Uani 1 1 d . . . . .
C18B C 0.3444(5) 0.2349(5) -0.0872(3) 0.0259(11) Uani 1 1 d . . . . .
H18B H 0.358306 0.276944 -0.123183 0.031 Uiso 1 1 calc R U . . .
C19B C 0.3272(5) 0.1316(5) -0.1140(3) 0.0249(11) Uani 1 1 d . . . . .
H19B H 0.327582 0.103841 -0.168314 0.030 Uiso 1 1 calc R U . . .
C20B C 0.3097(5) 0.0702(5) -0.0609(3) 0.0243(11) Uani 1 1 d . . . . .
H20B H 0.299888 0.000886 -0.078572 0.029 Uiso 1 1 calc R U . . .
C21B C 0.3067(5) 0.1106(4) 0.0182(3) 0.0189(9) Uani 1 1 d . . . . .
C22B C 0.3205(5) 0.2126(4) 0.0462(3) 0.0210(10) Uani 1 1 d . . . . .
C23B C 0.3044(5) -0.0386(4) 0.0618(4) 0.0249(11) Uani 1 1 d . . . . .
H23C H 0.254922 -0.083596 0.006145 0.030 Uiso 1 1 calc R U . . .
H23D H 0.275235 -0.074757 0.101832 0.030 Uiso 1 1 calc R U . . .
C24B C 0.4362(6) -0.0205(5) 0.0703(4) 0.0309(13) Uani 1 1 d . . . . .
H24D H 0.445432 -0.084807 0.069986 0.046 Uiso 1 1 calc R U . . .
H24E H 0.487187 0.031749 0.122107 0.046 Uiso 1 1 calc R U . . .
H24F H 0.461106 0.003232 0.024477 0.046 Uiso 1 1 calc R U . . .
C25B C 0.6374(9) 0.2637(8) 0.1632(6) 0.069(2) Uani 1 1 d D U . . .
H25D H 0.572926 0.229700 0.111469 0.104 Uiso 1 1 calc R U . . .
H25E H 0.666807 0.213980 0.179495 0.104 Uiso 1 1 calc R U . . .
H25F H 0.704589 0.320259 0.156049 0.104 Uiso 1 1 calc R U . . .
C26B C 0.5901(7) 0.3038(6) 0.2262(6) 0.0513(19) Uani 1 1 d D U . . .
H26C H 0.549228 0.346390 0.207455 0.062 Uiso 1 1 calc R U . . .
H26D H 0.656167 0.346260 0.276921 0.062 Uiso 1 1 calc R U . . .
C27B C 0.5485(6) 0.1564(5) 0.2793(4) 0.0314(13) Uani 1 1 d . . . . .
C28B C 0.6687(6) 0.1760(6) 0.3102(4) 0.0392(17) Uani 1 1 d . . . . .
H28B H 0.730550 0.232754 0.302537 0.047 Uiso 1 1 calc R U . . .
C29B C 0.6997(6) 0.1133(8) 0.3521(4) 0.047(2) Uani 1 1 d . . . . .
H29B H 0.782817 0.127028 0.373092 0.056 Uiso 1 1 calc R U . . .
C30B C 0.6114(7) 0.0316(8) 0.3638(4) 0.047(2) Uani 1 1 d . . . . .
H30B H 0.634547 -0.009744 0.393912 0.056 Uiso 1 1 calc R U . . .
C31B C 0.4856(7) 0.0070(7) 0.3319(4) 0.0385(17) Uani 1 1 d . . . . .
C32B C 0.4554(6) 0.0707(5) 0.2890(4) 0.0290(13) Uani 1 1 d . . . . .
C33B C 0.4015(7) -0.0760(6) 0.3504(4) 0.0370(15) Uani 1 1 d . . . . .
H33B H 0.432889 -0.113319 0.380693 0.044 Uiso 1 1 calc R U . . .
C34B C 0.1988(6) -0.1911(4) 0.3506(3) 0.0296(11) Uani 1 1 d . . . . .
H34B H 0.154653 -0.249635 0.299534 0.035 Uiso 1 1 calc R U . . .
C35B C 0.2525(7) -0.2315(5) 0.4162(4) 0.0341(14) Uani 1 1 d . . . . .
H35C H 0.312708 -0.255256 0.398726 0.041 Uiso 1 1 calc R U . . .
H35D H 0.294798 -0.175605 0.468140 0.041 Uiso 1 1 calc R U . . .
C36B C 0.1533(8) -0.3193(6) 0.4298(4) 0.0412(16) Uani 1 1 d . . . . .
H36C H 0.188914 -0.343292 0.473766 0.049 Uiso 1 1 calc R U . . .
H36D H 0.115906 -0.377205 0.379024 0.049 Uiso 1 1 calc R U . . .
C37B C 0.0558(8) -0.2881(6) 0.4537(5) 0.0483(18) Uani 1 1 d . . . . .
H37C H 0.090304 -0.237935 0.508739 0.058 Uiso 1 1 calc R U . . .
H37D H -0.011370 -0.349359 0.456673 0.058 Uiso 1 1 calc R U . . .
C38B C 0.0055(8) -0.2406(6) 0.3925(4) 0.0404(16) Uani 1 1 d . . . . .
H38C H -0.041386 -0.294160 0.339837 0.048 Uiso 1 1 calc R U . . .
H38D H -0.050467 -0.214075 0.413587 0.048 Uiso 1 1 calc R U . . .
C39B C 0.1057(6) -0.1540(4) 0.3782(3) 0.0300(11) Uani 1 1 d . . . . .
H39B H 0.149021 -0.100050 0.431961 0.036 Uiso 1 1 calc R U . . .
C40B C -0.0367(6) -0.0984(5) 0.3019(3) 0.0258(11) Uani 1 1 d . . . . .
H40B H -0.095841 -0.135158 0.325943 0.031 Uiso 1 1 calc R U . . .
C41B C -0.0683(5) -0.0389(4) 0.2489(3) 0.0213(10) Uani 1 1 d . . . . .
C42B C -0.1899(5) -0.0502(5) 0.2311(4) 0.0240(11) Uani 1 1 d . . . . .
H42B H -0.244845 -0.093382 0.254280 0.029 Uiso 1 1 calc R U . . .
C43B C -0.2300(5) -0.0005(5) 0.1815(4) 0.0247(11) Uani 1 1 d . . . . .
H43C H -0.312794 -0.010332 0.169663 0.030 Uiso 1 1 calc R U . . .
C44B C -0.1501(5) 0.0654(4) 0.1473(3) 0.0230(10) Uani 1 1 d . . . . .
H44B H -0.178705 0.099561 0.112163 0.028 Uiso 1 1 calc R U . . .
C45B C -0.0289(5) 0.0801(4) 0.1655(3) 0.0187(9) Uani 1 1 d . . . . .
C46B C 0.0132(5) 0.0277(4) 0.2162(3) 0.0176(9) Uani 1 1 d . . . . .
C47B C 0.0252(5) 0.1977(5) 0.0834(3) 0.0235(11) Uani 1 1 d . . . . .
H47C H -0.052578 0.151045 0.042094 0.028 Uiso 1 1 calc R U . . .
H47D H 0.087733 0.218946 0.053806 0.028 Uiso 1 1 calc R U . . .
C48B C 0.0116(6) 0.2918(5) 0.1267(4) 0.0317(13) Uani 1 1 d . . . . .
H48D H -0.004924 0.328442 0.087208 0.048 Uiso 1 1 calc R U . . .
H48E H 0.086809 0.337024 0.169699 0.048 Uiso 1 1 calc R U . . .
H48F H -0.055909 0.270983 0.151468 0.048 Uiso 1 1 calc R U . . .
Cl1B Cl 0.35300(13) 0.04027(12) 0.62153(8) 0.0290(3) Uani 1 1 d . . . . .
O9B O 0.3683(6) 0.1457(5) 0.6227(5) 0.0640(18) Uani 1 1 d . . . . .
O10B O 0.4386(5) 0.0166(5) 0.5854(3) 0.0522(16) Uani 1 1 d . . . . .
O11B O 0.3737(5) 0.0345(4) 0.7043(3) 0.0395(11) Uani 1 1 d . . . . .
O12B O 0.2316(5) -0.0320(5) 0.5758(3) 0.0446(13) Uani 1 1 d . . . . .
Cl2B Cl -0.03545(13) -0.46567(11) 0.16431(8) 0.0281(3) Uani 1 1 d . . . . .
O13B O 0.0629(4) -0.4677(4) 0.2226(3) 0.0335(10) Uani 1 1 d . . . . .
O14B O -0.1480(5) -0.5341(4) 0.1718(4) 0.0447(12) Uani 1 1 d . . . . .
O15B O -0.0272(7) -0.4969(6) 0.0827(3) 0.068(2) Uani 1 1 d . . . . .
O16B O -0.0299(4) -0.3623(4) 0.1818(3) 0.0370(10) Uani 1 1 d . . . . .
Cl1W Cl 0.9997(3) 1.5310(3) 0.6661(3) 0.1014(11) Uani 1 1 d . . . . .
Cl2W Cl 1.0848(4) 1.3899(3) 0.5775(2) 0.1006(12) Uani 1 1 d . . . . .
C1W C 0.9808(14) 1.4095(11) 0.6381(15) 0.145(9) Uani 1 1 d . . . . .
H1WA H 0.895802 1.366677 0.604973 0.174 Uiso 1 1 calc R U . . .
H1WB H 0.994727 1.386272 0.687680 0.174 Uiso 1 1 calc R U . . .
Cl3W Cl 1.00524(18) 0.27235(14) 0.33895(12) 0.0456(4) Uani 1 1 d . . . . .
Cl4W Cl 0.9152(3) 0.4253(3) 0.4064(3) 0.0720(11) Uani 0.75 1 d . . P B 1
Cl4' Cl 0.9584(9) 0.4093(8) 0.4471(6) 0.055(2) Uani 0.25 1 d . . P B 2
C2W C 1.0347(7) 0.4032(6) 0.3725(5) 0.0425(16) Uani 1 1 d . . . . .
H2WA H 1.048121 0.434225 0.326959 0.051 Uiso 0.75 1 calc R U P B 1
H2WB H 1.110459 0.438294 0.417968 0.051 Uiso 0.75 1 calc R U P B 1
H2WC H 1.122955 0.445790 0.395713 0.051 Uiso 0.25 1 calc R U P B 2
H2WD H 1.003237 0.426932 0.326821 0.051 Uiso 0.25 1 calc R U P B 2
O1W O 0.0974(4) -0.1759(3) 0.1443(2) 0.0266(8) Uani 1 1 d . . . . .
H1WO H 0.061909 -0.232083 0.153712 0.032 Uiso 1 1 calc R U . . .
C3W C 0.0181(6) -0.1640(5) 0.0801(4) 0.0310(13) Uani 1 1 d . . . . .
H3WA H -0.004236 -0.219781 0.030217 0.046 Uiso 1 1 calc R U . . .
H3WB H 0.059017 -0.097800 0.069796 0.046 Uiso 1 1 calc R U . . .
H3WC H -0.055278 -0.166087 0.095927 0.046 Uiso 1 1 calc R U . . .
O2W O 0.8909(4) 0.9845(4) 0.8662(3) 0.0288(8) Uani 1 1 d . . . . .
H2WO H 0.922226 1.041870 0.857428 0.035 Uiso 1 1 calc R U . . .
C4W C 0.9792(6) 0.9714(5) 0.9241(4) 0.0330(13) Uani 1 1 d . . . . .
H4WA H 0.952123 0.898594 0.922040 0.050 Uiso 1 1 calc R U . . .
H4WB H 0.989200 1.011792 0.979294 0.050 Uiso 1 1 calc R U . . .
H4WC H 1.057051 0.994893 0.910588 0.050 Uiso 1 1 calc R U . . .
O3W O 0.5884(6) 0.5207(6) 0.2651(5) 0.085(2) Uani 1 1 d . . . . .
H3WO H 0.565617 0.566501 0.283517 0.101 Uiso 1 1 calc R U . . .
C5W C 0.7164(10) 0.5575(10) 0.2967(7) 0.086(3) Uani 1 1 d . . . . .
H5WA H 0.748201 0.522431 0.258233 0.129 Uiso 1 1 calc R U . . .
H5WB H 0.735131 0.543596 0.349679 0.129 Uiso 1 1 calc R U . . .
H5WC H 0.754161 0.631668 0.303977 0.129 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O2A Cu1A O3A 82.08(18) . . ?
O2A Cu1A N1A 95.1(2) . . ?
O3A Cu1A N1A 173.9(2) . . ?
O2A Cu1A N2A 175.9(2) . . ?
O3A Cu1A N2A 96.8(2) . . ?
N1A Cu1A N2A 86.4(2) . . ?
O7A Cu2A O6A 81.16(17) . . ?
O7A Cu2A N3A 172.8(2) . . ?
O6A Cu2A N3A 96.2(2) . . ?
O7A Cu2A N4A 94.9(2) . . ?
O6A Cu2A N4A 167.1(2) . . ?
N3A Cu2A N4A 86.3(3) . . ?
O7A Mn1A O2A 138.15(16) . . ?
O7A Mn1A O3A 135.76(16) . . ?
O2A Mn1A O3A 70.49(16) . . ?
O7A Mn1A O6A 70.69(16) . . ?
O2A Mn1A O6A 131.42(16) . . ?
O3A Mn1A O6A 119.86(16) . . ?
O7A Mn1A O8A 67.64(18) . . ?
O2A Mn1A O8A 83.08(19) . . ?
O3A Mn1A O8A 90.72(17) . . ?
O6A Mn1A O8A 138.33(17) . . ?
C3A O1A C2A 117.2(4) . . ?
C8A O2A Cu1A 125.7(4) . . ?
C8A O2A Mn1A 130.3(4) . . ?
Cu1A O2A Mn1A 103.93(17) . . ?
C22A O3A Cu1A 124.3(4) . . ?
C22A O3A Mn1A 132.7(4) . . ?
Cu1A O3A Mn1A 103.03(18) . . ?
C21A O4A C23A 116.5(5) . . ?
C27A O5A C26A 117.5(5) . . ?
C32A O6A Cu2A 124.1(4) . . ?
C32A O6A Mn1A 132.3(4) . . ?
Cu2A O6A Mn1A 102.98(18) . . ?
C46A O7A Cu2A 126.7(5) . . ?
C46A O7A Mn1A 125.4(5) . . ?
Cu2A O7A Mn1A 104.67(18) . . ?
C45A O8A C47A 120.4(6) . . ?
C45A O8A Mn1A 113.3(4) . . ?
C47A O8A Mn1A 126.2(4) . . ?
C9A N1A C10A 123.8(5) . . ?
C9A N1A Cu1A 125.7(4) . . ?
C10A N1A Cu1A 110.5(4) . . ?
C16A N2A C15A 123.3(5) . . ?
C16A N2A Cu1A 124.8(5) . . ?
C15A N2A Cu1A 111.6(3) . . ?
C33A N3A C34A 124.6(6) . . ?
C33A N3A Cu2A 124.9(5) . . ?
C34A N3A Cu2A 110.6(4) . . ?
C40A N4A C39A 123.5(6) . . ?
C40A N4A Cu2A 124.2(5) . . ?
C39A N4A Cu2A 111.2(4) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C2A C1A 112.2(5) . . ?
O1A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
O1A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C4A C3A O1A 125.6(6) . . ?
C4A C3A C8A 120.9(6) . . ?
O1A C3A C8A 113.4(5) . . ?
C3A C4A C5A 119.6(6) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 119.8(5) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C5A C6A C7A 122.1(6) . . ?
C5A C6A H6A 119.0 . . ?
C7A C6A H6A 119.0 . . ?
C8A C7A C6A 118.9(5) . . ?
C8A C7A C9A 123.4(5) . . ?
C6A C7A C9A 117.5(5) . . ?
O2A C8A C7A 124.4(5) . . ?
O2A C8A C3A 116.8(5) . . ?
C7A C8A C3A 118.8(5) . . ?
N1A C9A C7A 124.7(5) . . ?
N1A C9A H9A 117.7 . . ?
C7A C9A H9A 117.7 . . ?
N1A C10A C11A 115.5(5) . . ?
N1A C10A C15A 106.7(4) . . ?
C11A C10A C15A 111.9(5) . . ?
N1A C10A H10A 107.5 . . ?
C11A C10A H10A 107.5 . . ?
C15A C10A H10A 107.5 . . ?
C10A C11A C12A 108.3(6) . . ?
C10A C11A H11A 110.0 . . ?
C12A C11A H11A 110.0 . . ?
C10A C11A H11B 110.0 . . ?
C12A C11A H11B 110.0 . . ?
H11A C11A H11B 108.4 . . ?
C13A C12A C11A 112.8(5) . . ?
C13A C12A H12A 109.0 . . ?
C11A C12A H12A 109.0 . . ?
C13A C12A H12B 109.0 . . ?
C11A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C12A C13A C14A 111.5(5) . . ?
C12A C13A H13A 109.3 . . ?
C14A C13A H13A 109.3 . . ?
C12A C13A H13B 109.3 . . ?
C14A C13A H13B 109.3 . . ?
H13A C13A H13B 108.0 . . ?
C15A C14A C13A 108.3(5) . . ?
C15A C14A H14A 110.0 . . ?
C13A C14A H14A 110.0 . . ?
C15A C14A H14B 110.0 . . ?
C13A C14A H14B 110.0 . . ?
H14A C14A H14B 108.4 . . ?
N2A C15A C14A 115.7(5) . . ?
N2A C15A C10A 106.7(4) . . ?
C14A C15A C10A 111.0(4) . . ?
N2A C15A H15A 107.7 . . ?
C14A C15A H15A 107.7 . . ?
C10A C15A H15A 107.7 . . ?
N2A C16A C17A 125.8(5) . . ?
N2A C16A H16A 117.1 . . ?
C17A C16A H16A 117.1 . . ?
C18A C17A C22A 118.6(6) . . ?
C18A C17A C16A 117.6(6) . . ?
C22A C17A C16A 123.7(5) . . ?
C19A C18A C17A 121.6(7) . . ?
C19A C18A H18A 119.2 . . ?
C17A C18A H18A 119.2 . . ?
C18A C19A C20A 121.3(6) . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A H19A 119.4 . . ?
C19A C20A C21A 119.7(7) . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A H20A 120.2 . . ?
O4A C21A C20A 126.5(6) . . ?
O4A C21A C22A 113.3(5) . . ?
C20A C21A C22A 120.1(6) . . ?
O3A C22A C17A 124.6(6) . . ?
O3A C22A C21A 116.6(5) . . ?
C17A C22A C21A 118.8(5) . . ?
O4A C23A C24A 111.9(5) . . ?
O4A C23A H23A 109.2 . . ?
C24A C23A H23A 109.2 . . ?
O4A C23A H23B 109.2 . . ?
C24A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A H25A 109.5 . . ?
C26A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C26A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
O5A C26A C25A 111.6(5) . . ?
O5A C26A H26A 109.3 . . ?
C25A C26A H26A 109.3 . . ?
O5A C26A H26B 109.3 . . ?
C25A C26A H26B 109.3 . . ?
H26A C26A H26B 108.0 . . ?
C28A C27A O5A 125.7(5) . . ?
C28A C27A C32A 121.4(6) . . ?
O5A C27A C32A 112.9(5) . . ?
C27A C28A C29A 120.0(6) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.7(5) . . ?
C30A C29A H29A 119.7 . . ?
C28A C29A H29A 119.7 . . ?
C29A C30A C31A 119.7(6) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C32A C31A C30A 120.1(5) . . ?
C32A C31A C33A 124.0(5) . . ?
C30A C31A C33A 115.8(6) . . ?
O6A C32A C31A 124.6(5) . . ?
O6A C32A C27A 117.3(5) . . ?
C31A C32A C27A 118.1(5) . . ?
N3A C33A C31A 125.5(6) . . ?
N3A C33A H33A 117.3 . . ?
C31A C33A H33A 117.3 . . ?
N3A C34A C35A 117.1(5) . . ?
N3A C34A C39A 107.6(6) . . ?
C35A C34A C39A 113.1(6) . . ?
N3A C34A H34A 106.1 . . ?
C35A C34A H34A 106.1 . . ?
C39A C34A H34A 106.1 . . ?
C34A C35A C36A 109.2(6) . . ?
C34A C35A H35A 109.8 . . ?
C36A C35A H35A 109.8 . . ?
C34A C35A H35B 109.8 . . ?
C36A C35A H35B 109.8 . . ?
H35A C35A H35B 108.3 . . ?
C37A C36A C35A 112.0(8) . . ?
C37A C36A H36A 109.2 . . ?
C35A C36A H36A 109.2 . . ?
C37A C36A H36B 109.2 . . ?
C35A C36A H36B 109.2 . . ?
H36A C36A H36B 107.9 . . ?
C38A C37A C36A 112.9(6) . . ?
C38A C37A H37A 109.0 . . ?
C36A C37A H37A 109.0 . . ?
C38A C37A H37B 109.0 . . ?
C36A C37A H37B 109.0 . . ?
H37A C37A H37B 107.8 . . ?
C37A C38A C39A 108.9(6) . . ?
C37A C38A H38A 109.9 . . ?
C39A C38A H38A 109.9 . . ?
C37A C38A H38B 109.9 . . ?
C39A C38A H38B 109.9 . . ?
H38A C38A H38B 108.3 . . ?
N4A C39A C34A 108.6(5) . . ?
N4A C39A C38A 115.5(6) . . ?
C34A C39A C38A 109.9(6) . . ?
N4A C39A H39A 107.5 . . ?
C34A C39A H39A 107.5 . . ?
C38A C39A H39A 107.5 . . ?
N4A C40A C41A 126.7(6) . . ?
N4A C40A H40A 116.6 . . ?
C41A C40A H40A 116.6 . . ?
C46A C41A C42A 119.5(8) . . ?
C46A C41A C40A 122.4(6) . . ?
C42A C41A C40A 117.9(7) . . ?
C43A C42A C41A 121.0(8) . . ?
C43A C42A H42A 119.5 . . ?
C41A C42A H42A 119.5 . . ?
C42A C43A C44A 120.4(7) . . ?
C42A C43A H43A 119.8 . . ?
C44A C43A H43A 119.8 . . ?
C43A C44A C45A 119.3(9) . . ?
C43A C44A H44A 120.4 . . ?
C45A C44A H44A 120.4 . . ?
O8A C45A C46A 114.2(5) . . ?
O8A C45A C44A 124.1(8) . . ?
C46A C45A C44A 121.7(8) . . ?
O7A C46A C45A 117.3(6) . . ?
O7A C46A C41A 124.8(7) . . ?
C45A C46A C41A 117.8(6) . . ?
O8A C47A C48A 114.6(6) . . ?
O8A C47A H47A 108.6 . . ?
C48A C47A H47A 108.6 . . ?
O8A C47A H47B 108.6 . . ?
C48A C47A H47B 108.6 . . ?
H47A C47A H47B 107.6 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O9A Cl1A O10A 108.4(6) . . ?
O9A Cl1A O12A 110.4(5) . . ?
O10A Cl1A O12A 108.1(4) . . ?
O9A Cl1A O11A 109.1(4) . . ?
O10A Cl1A O11A 109.8(4) . . ?
O12A Cl1A O11A 110.9(4) . . ?
O16' Cl2A O13A 118.3(7) . . ?
O14A Cl2A O13A 129.2(7) . . ?
O16' Cl2A O15A 115.1(6) . . ?
O14A Cl2A O15A 103.0(6) . . ?
O13A Cl2A O15A 110.3(4) . . ?
O14A Cl2A O16A 105.8(7) . . ?
O13A Cl2A O16A 100.8(5) . . ?
O15A Cl2A O16A 105.8(7) . . ?
O16' Cl2A O14' 104.1(7) . . ?
O13A Cl2A O14' 96.3(5) . . ?
O15A Cl2A O14' 110.7(5) . . ?
O3B Cu1B O2B 82.83(16) . . ?
O3B Cu1B N1B 172.59(19) . . ?
O2B Cu1B N1B 95.51(18) . . ?
O3B Cu1B N2B 95.88(18) . . ?
O2B Cu1B N2B 175.65(19) . . ?
N1B Cu1B N2B 86.30(19) . . ?
O7B Cu2B N3B 171.4(2) . . ?
O7B Cu2B O6B 81.02(18) . . ?
N3B Cu2B O6B 94.5(2) . . ?
O7B Cu2B N4B 95.75(18) . . ?
N3B Cu2B N4B 86.6(2) . . ?
O6B Cu2B N4B 164.89(19) . . ?
O6B Mn2B O3B 135.41(16) . . ?
O6B Mn2B O7B 71.17(15) . . ?
O3B Mn2B O7B 135.49(16) . . ?
O6B Mn2B O2B 136.68(16) . . ?
O3B Mn2B O2B 71.29(14) . . ?
O7B Mn2B O2B 116.61(15) . . ?
O6B Mn2B O5B 67.15(17) . . ?
O3B Mn2B O5B 81.32(18) . . ?
O7B Mn2B O5B 138.00(17) . . ?
O2B Mn2B O5B 91.17(16) . . ?
C3B O1B C2B 116.8(4) . . ?
C8B O2B Cu1B 123.9(3) . . ?
C8B O2B Mn2B 133.2(3) . . ?
Cu1B O2B Mn2B 102.37(16) . . ?
C22B O3B Cu1B 125.7(4) . . ?
C22B O3B Mn2B 130.9(4) . . ?
Cu1B O3B Mn2B 103.22(17) . . ?
C21B O4B C23B 117.5(4) . . ?
C27B O5B C26B 117.8(6) . . ?
C27B O5B Mn2B 115.9(4) . . ?
C26B O5B Mn2B 126.0(5) . . ?
C32B O6B Cu2B 124.9(4) . . ?
C32B O6B Mn2B 125.8(4) . . ?
Cu2B O6B Mn2B 104.33(18) . . ?
C46B O7B Cu2B 123.3(4) . . ?
C46B O7B Mn2B 133.5(3) . . ?
Cu2B O7B Mn2B 103.18(17) . . ?
C45B O8B C47B 118.5(4) . . ?
C9B N1B C10B 124.8(4) . . ?
C9B N1B Cu1B 124.7(4) . . ?
C10B N1B Cu1B 110.5(3) . . ?
C16B N2B C15B 123.7(5) . . ?
C16B N2B Cu1B 124.7(4) . . ?
C15B N2B Cu1B 111.6(3) . . ?
C33B N3B C34B 123.6(6) . . ?
C33B N3B Cu2B 125.8(5) . . ?
C34B N3B Cu2B 110.5(4) . . ?
C40B N4B C39B 123.1(5) . . ?
C40B N4B Cu2B 125.6(4) . . ?
C39B N4B Cu2B 111.1(4) . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
O1B C2B C1B 111.9(5) . . ?
O1B C2B H2BA 109.2 . . ?
C1B C2B H2BA 109.2 . . ?
O1B C2B H2BB 109.2 . . ?
C1B C2B H2BB 109.2 . . ?
H2BA C2B H2BB 107.9 . . ?
C4B C3B O1B 125.0(5) . . ?
C4B C3B C8B 121.0(5) . . ?
O1B C3B C8B 114.0(4) . . ?
C3B C4B C5B 120.3(6) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C6B C5B C4B 119.9(5) . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C7B 120.6(5) . . ?
C5B C6B H6B 119.7 . . ?
C7B C6B H6B 119.7 . . ?
C8B C7B C6B 119.7(5) . . ?
C8B C7B C9B 123.9(5) . . ?
C6B C7B C9B 116.4(5) . . ?
O2B C8B C3B 117.5(5) . . ?
O2B C8B C7B 124.0(5) . . ?
C3B C8B C7B 118.5(5) . . ?
N1B C9B C7B 124.9(5) . . ?
N1B C9B H9B 117.5 . . ?
C7B C9B H9B 117.5 . . ?
N1B C10B C11B 116.4(4) . . ?
N1B C10B C15B 106.1(4) . . ?
C11B C10B C15B 110.4(4) . . ?
N1B C10B H10B 107.9 . . ?
C11B C10B H10B 107.9 . . ?
C15B C10B H10B 107.9 . . ?
C10B C11B C12B 109.1(5) . . ?
C10B C11B H11C 109.9 . . ?
C12B C11B H11C 109.9 . . ?
C10B C11B H11D 109.9 . . ?
C12B C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
C11B C12B C13B 110.9(5) . . ?
C11B C12B H12C 109.5 . . ?
C13B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C13B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
C12B C13B C14B 111.8(5) . . ?
C12B C13B H13C 109.3 . . ?
C14B C13B H13C 109.3 . . ?
C12B C13B H13D 109.3 . . ?
C14B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C13B 110.2(5) . . ?
C15B C14B H14C 109.6 . . ?
C13B C14B H14C 109.6 . . ?
C15B C14B H14D 109.6 . . ?
C13B C14B H14D 109.6 . . ?
H14C C14B H14D 108.1 . . ?
N2B C15B C14B 116.8(4) . . ?
N2B C15B C10B 106.7(4) . . ?
C14B C15B C10B 110.9(4) . . ?
N2B C15B H15B 107.3 . . ?
C14B C15B H15B 107.3 . . ?
C10B C15B H15B 107.3 . . ?
N2B C16B C17B 126.2(5) . . ?
N2B C16B H16B 116.9 . . ?
C17B C16B H16B 116.9 . . ?
C18B C17B C22B 119.6(5) . . ?
C18B C17B C16B 117.3(5) . . ?
C22B C17B C16B 123.0(5) . . ?
C17B C18B C19B 120.6(6) . . ?
C17B C18B H18B 119.7 . . ?
C19B C18B H18B 119.7 . . ?
C20B C19B C18B 120.0(5) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 119.8(5) . . ?
C19B C20B H20B 120.1 . . ?
C21B C20B H20B 120.1 . . ?
O4B C21B C20B 125.0(5) . . ?
O4B C21B C22B 113.4(4) . . ?
C20B C21B C22B 121.6(5) . . ?
O3B C22B C21B 117.3(5) . . ?
O3B C22B C17B 124.4(5) . . ?
C21B C22B C17B 118.3(5) . . ?
O4B C23B C24B 112.5(5) . . ?
O4B C23B H23C 109.1 . . ?
C24B C23B H23C 109.1 . . ?
O4B C23B H23D 109.1 . . ?
C24B C23B H23D 109.1 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B H25D 109.5 . . ?
C26B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C26B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C25B C26B O5B 105.3(6) . . ?
C25B C26B H26C 110.7 . . ?
O5B C26B H26C 110.7 . . ?
C25B C26B H26D 110.7 . . ?
O5B C26B H26D 110.7 . . ?
H26C C26B H26D 108.8 . . ?
O5B C27B C28B 127.2(7) . . ?
O5B C27B C32B 112.4(5) . . ?
C28B C27B C32B 120.4(7) . . ?
C27B C28B C29B 120.2(8) . . ?
C27B C28B H28B 119.9 . . ?
C29B C28B H28B 119.9 . . ?
C30B C29B C28B 120.4(6) . . ?
C30B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
C29B C30B C31B 121.6(8) . . ?
C29B C30B H30B 119.2 . . ?
C31B C30B H30B 119.2 . . ?
C32B C31B C33B 125.2(6) . . ?
C32B C31B C30B 117.4(8) . . ?
C33B C31B C30B 117.4(7) . . ?
O6B C32B C31B 123.6(7) . . ?
O6B C32B C27B 116.4(6) . . ?
C31B C32B C27B 120.0(6) . . ?
N3B C33B C31B 124.8(6) . . ?
N3B C33B H33B 117.6 . . ?
C31B C33B H33B 117.6 . . ?
N3B C34B C35B 117.1(5) . . ?
N3B C34B C39B 106.3(4) . . ?
C35B C34B C39B 109.5(5) . . ?
N3B C34B H34B 107.9 . . ?
C35B C34B H34B 107.9 . . ?
C39B C34B H34B 107.9 . . ?
C36B C35B C34B 110.1(6) . . ?
C36B C35B H35C 109.6 . . ?
C34B C35B H35C 109.6 . . ?
C36B C35B H35D 109.6 . . ?
C34B C35B H35D 109.6 . . ?
H35C C35B H35D 108.2 . . ?
C35B C36B C37B 111.8(5) . . ?
C35B C36B H36C 109.3 . . ?
C37B C36B H36C 109.3 . . ?
C35B C36B H36D 109.3 . . ?
C37B C36B H36D 109.3 . . ?
H36C C36B H36D 107.9 . . ?
C36B C37B C38B 112.0(5) . . ?
C36B C37B H37C 109.2 . . ?
C38B C37B H37C 109.2 . . ?
C36B C37B H37D 109.2 . . ?
C38B C37B H37D 109.2 . . ?
H37C C37B H37D 107.9 . . ?
C39B C38B C37B 111.6(6) . . ?
C39B C38B H38C 109.3 . . ?
C37B C38B H38C 109.3 . . ?
C39B C38B H38D 109.3 . . ?
C37B C38B H38D 109.3 . . ?
H38C C38B H38D 108.0 . . ?
N4B C39B C38B 116.8(5) . . ?
N4B C39B C34B 107.1(4) . . ?
C38B C39B C34B 110.6(5) . . ?
N4B C39B H39B 107.3 . . ?
C38B C39B H39B 107.3 . . ?
C34B C39B H39B 107.3 . . ?
N4B C40B C41B 123.0(5) . . ?
N4B C40B H40B 118.5 . . ?
C41B C40B H40B 118.5 . . ?
C46B C41B C42B 118.9(5) . . ?
C46B C41B C40B 124.9(5) . . ?
C42B C41B C40B 116.2(5) . . ?
C43B C42B C41B 121.3(5) . . ?
C43B C42B H42B 119.3 . . ?
C41B C42B H42B 119.3 . . ?
C42B C43B C44B 120.6(5) . . ?
C42B C43B H43C 119.7 . . ?
C44B C43B H43C 119.7 . . ?
C45B C44B C43B 119.4(5) . . ?
C45B C44B H44B 120.3 . . ?
C43B C44B H44B 120.3 . . ?
O8B C45B C44B 125.8(5) . . ?
O8B C45B C46B 113.8(5) . . ?
C44B C45B C46B 120.3(5) . . ?
O7B C46B C41B 124.4(5) . . ?
O7B C46B C45B 116.1(5) . . ?
C41B C46B C45B 119.4(5) . . ?
O8B C47B C48B 114.2(5) . . ?
O8B C47B H47C 108.7 . . ?
C48B C47B H47C 108.7 . . ?
O8B C47B H47D 108.7 . . ?
C48B C47B H47D 108.7 . . ?
H47C C47B H47D 107.6 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O10B Cl1B O11B 110.0(4) . . ?
O10B Cl1B O12B 109.8(3) . . ?
O11B Cl1B O12B 108.9(3) . . ?
O10B Cl1B O9B 109.3(4) . . ?
O11B Cl1B O9B 108.2(4) . . ?
O12B Cl1B O9B 110.6(4) . . ?
O14B Cl2B O15B 109.4(4) . . ?
O14B Cl2B O13B 109.0(3) . . ?
O15B Cl2B O13B 110.4(3) . . ?
O14B Cl2B O16B 109.3(3) . . ?
O15B Cl2B O16B 109.7(4) . . ?
O13B Cl2B O16B 109.0(3) . . ?
Cl1W C1W Cl2W 112.7(7) . . ?
Cl1W C1W H1WA 109.0 . . ?
Cl2W C1W H1WA 109.0 . . ?
Cl1W C1W H1WB 109.0 . . ?
Cl2W C1W H1WB 109.0 . . ?
H1WA C1W H1WB 107.8 . . ?
Cl4' C2W Cl3W 104.0(5) . . ?
Cl3W C2W Cl4W 113.4(4) . . ?
Cl3W C2W H2WA 108.9 . . ?
Cl4W C2W H2WA 108.9 . . ?
Cl3W C2W H2WB 108.9 . . ?
Cl4W C2W H2WB 108.9 . . ?
H2WA C2W H2WB 107.7 . . ?
Cl4' C2W H2WC 111.0 . . ?
Cl3W C2W H2WC 111.0 . . ?
Cl4' C2W H2WD 111.0 . . ?
Cl3W C2W H2WD 111.0 . . ?
H2WC C2W H2WD 109.0 . . ?
C3W O1W H1WO 109.5 . . ?
O1W C3W H3WA 109.5 . . ?
O1W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
O1W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C4W O2W H2WO 109.5 . . ?
O2W C4W H4WA 109.5 . . ?
O2W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
O2W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C5W O3W H3WO 109.5 . . ?
O3W C5W H5WA 109.5 . . ?
O3W C5W H5WB 109.5 . . ?
H5WA C5W H5WB 109.5 . . ?
O3W C5W H5WC 109.5 . . ?
H5WA C5W H5WC 109.5 . . ?
H5WB C5W H5WC 109.5 . . ?
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
Cu1A O2A 1.892(4) . ?
Cu1A O3A 1.899(4) . ?
Cu1A N1A 1.917(5) . ?
Cu1A N2A 1.918(5) . ?
Cu2A O7A 1.908(5) . ?
Cu2A O6A 1.918(4) . ?
Cu2A N3A 1.925(6) . ?
Cu2A N4A 1.937(5) . ?
Mn1A O7A 2.133(4) . ?
Mn1A O2A 2.148(4) . ?
Mn1A O3A 2.166(4) . ?
Mn1A O6A 2.169(4) . ?
Mn1A O8A 2.452(5) . ?
O1A C3A 1.388(7) . ?
O1A C2A 1.427(7) . ?
O2A C8A 1.337(6) . ?
O3A C22A 1.337(6) . ?
O4A C21A 1.350(8) . ?
O4A C23A 1.445(8) . ?
O5A C27A 1.376(7) . ?
O5A C26A 1.450(7) . ?
O6A C32A 1.326(7) . ?
O7A C46A 1.324(7) . ?
O8A C45A 1.385(10) . ?
O8A C47A 1.470(10) . ?
N1A C9A 1.280(8) . ?
N1A C10A 1.491(7) . ?
N2A C16A 1.277(8) . ?
N2A C15A 1.479(8) . ?
N3A C33A 1.266(8) . ?
N3A C34A 1.475(7) . ?
N4A C40A 1.293(10) . ?
N4A C39A 1.477(9) . ?
C1A C2A 1.493(9) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.371(7) . ?
C3A C8A 1.417(8) . ?
C4A C5A 1.415(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.343(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.408(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.398(8) . ?
C7A C9A 1.467(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.522(9) . ?
C10A C15A 1.531(8) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.553(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.508(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.552(9) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.514(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A H15A 1.0000 . ?
C16A C17A 1.447(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.410(8) . ?
C17A C22A 1.424(9) . ?
C18A C19A 1.357(12) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.394(11) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.395(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.433(9) . ?
C23A C24A 1.512(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.520(10) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.372(8) . ?
C27A C32A 1.423(8) . ?
C28A C29A 1.402(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.383(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.421(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.412(8) . ?
C31A C33A 1.457(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.503(10) . ?
C34A C39A 1.522(10) . ?
C34A H34A 1.0000 . ?
C35A C36A 1.546(10) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.520(14) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.516(13) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.541(10) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 1.0000 . ?
C40A C41A 1.465(12) . ?
C40A H40A 0.9500 . ?
C41A C46A 1.398(10) . ?
C41A C42A 1.425(10) . ?
C42A C43A 1.352(15) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.379(13) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.407(9) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.390(12) . ?
C47A C48A 1.511(10) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
Cl1A O9A 1.417(6) . ?
Cl1A O10A 1.419(6) . ?
Cl1A O12A 1.428(6) . ?
Cl1A O11A 1.446(5) . ?
Cl2A O16' 1.300(10) . ?
Cl2A O14A 1.323(10) . ?
Cl2A O13A 1.396(5) . ?
Cl2A O15A 1.438(6) . ?
Cl2A O16A 1.577(11) . ?
Cl2A O14' 1.620(10) . ?
Cu1B O3B 1.896(4) . ?
Cu1B O2B 1.903(4) . ?
Cu1B N1B 1.910(4) . ?
Cu1B N2B 1.920(5) . ?
Cu2B O7B 1.913(4) . ?
Cu2B N3B 1.914(5) . ?
Cu2B O6B 1.917(5) . ?
Cu2B N4B 1.919(5) . ?
Mn2B O6B 2.120(5) . ?
Mn2B O3B 2.148(4) . ?
Mn2B O7B 2.154(4) . ?
Mn2B O2B 2.165(4) . ?
Mn2B O5B 2.440(5) . ?
O1B C3B 1.383(7) . ?
O1B C2B 1.448(7) . ?
O2B C8B 1.330(6) . ?
O3B C22B 1.325(6) . ?
O4B C21B 1.378(7) . ?
O4B C23B 1.454(7) . ?
O5B C27B 1.364(9) . ?
O5B C26B 1.458(10) . ?
O6B C32B 1.341(7) . ?
O7B C46B 1.336(6) . ?
O8B C45B 1.368(6) . ?
O8B C47B 1.444(6) . ?
N1B C9B 1.275(7) . ?
N1B C10B 1.481(6) . ?
N2B C16B 1.292(7) . ?
N2B C15B 1.471(7) . ?
N3B C33B 1.301(9) . ?
N3B C34B 1.477(8) . ?
N4B C40B 1.299(8) . ?
N4B C39B 1.492(6) . ?
C1B C2B 1.519(10) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.380(7) . ?
C3B C8B 1.401(8) . ?
C4B C5B 1.399(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.365(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.416(7) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.407(8) . ?
C7B C9B 1.455(8) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.512(7) . ?
C10B C15B 1.541(7) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.524(8) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.527(8) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C14B 1.528(8) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.517(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B H15B 1.0000 . ?
C16B C17B 1.439(8) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.397(7) . ?
C17B C22B 1.431(8) . ?
C18B C19B 1.406(9) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.391(9) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.392(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.405(8) . ?
C23B C24B 1.516(9) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.446(10) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.376(9) . ?
C27B C32B 1.418(10) . ?
C28B C29B 1.380(13) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.369(14) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.426(10) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.399(10) . ?
C31B C33B 1.414(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.526(8) . ?
C34B C39B 1.538(8) . ?
C34B H34B 1.0000 . ?
C35B C36B 1.507(11) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.518(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.525(9) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.509(10) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39B 1.0000 . ?
C40B C41B 1.469(8) . ?
C40B H40B 0.9500 . ?
C41B C46B 1.407(8) . ?
C41B C42B 1.409(8) . ?
C42B C43B 1.356(9) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.410(8) . ?
C43B H43C 0.9500 . ?
C44B C45B 1.390(8) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.412(7) . ?
C47B C48B 1.507(9) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
Cl1B O10B 1.424(5) . ?
Cl1B O11B 1.432(4) . ?
Cl1B O12B 1.439(5) . ?
Cl1B O9B 1.470(7) . ?
Cl2B O14B 1.429(6) . ?
Cl2B O15B 1.431(5) . ?
Cl2B O13B 1.438(4) . ?
Cl2B O16B 1.447(5) . ?
Cl1W C1W 1.655(15) . ?
Cl2W C1W 1.855(17) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
Cl3W C2W 1.757(8) . ?
Cl4W C2W 1.783(8) . ?
Cl4' C2W 1.736(11) . ?
C2W H2WA 0.9900 . ?
C2W H2WB 0.9900 . ?
C2W H2WC 0.9900 . ?
C2W H2WD 0.9900 . ?
O1W C3W 1.417(7) . ?
O1W H1WO 0.8400 . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
O2W C4W 1.427(8) . ?
O2W H2WO 0.8400 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O3W C5W 1.423(12) . ?
O3W H3WO 0.8400 . ?
C5W H5WA 0.9800 . ?
C5W H5WB 0.9800 . ?
C5W H5WC 0.9800 . ?
