#------------------------------------------------------------------------------
#$Date: 2015-10-06 14:38:53 +0300 (Tue, 06 Oct 2015) $
#$Revision: 160484 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/41/4344106.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_4344106
loop_
_publ_author_name
'Grancha, Thais'
'Mon, Marta'
'Lloret, Francesc'
'Ferrando-Soria, Jesús'
'Journaux, Yves'
'Pasán, Jorge'
'Pardo, Emilio'
_publ_section_title
;
 Double Interpenetration in a Chiral Three-Dimensional Magnet with a
 (10,3)-a Structure.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8890
_journal_page_last               8892
_journal_paper_doi               10.1021/acs.inorgchem.5b01738
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C200 H274 Cu6 Mn4 N16 O47 S6'
_chemical_formula_weight         4447.59
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.310(6)
_cell_length_b                   28.430(6)
_cell_length_c                   30.556(6)
_cell_measurement_temperature    100(2)
_cell_volume                     23724(9)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.615
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.7389
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.615
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            161086
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.615
_diffrn_reflns_theta_full        21.860
_diffrn_reflns_theta_max         25.961
_diffrn_reflns_theta_min         1.004
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       prism
_exptl_crystal_F_000             9276
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.565
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       0.0093(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2235
_refine_ls_number_reflns         26156
_refine_ls_number_restraints     4297
_refine_ls_restrained_S_all      1.947
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.1503
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_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          0.3997
_refine_ls_wR_factor_ref         0.4130
_reflns_Friedel_coverage         0.863
_reflns_friedel_fraction_full    0.993
_reflns_friedel_fraction_max     0.604
_reflns_number_gt                23798
_reflns_number_total             26156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01738_si_001.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4344106.cif.'
_cod_original_cell_volume        23724(8)
_cod_database_code               4344106
_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Cu1 Cu 0.42036(10) 0.96441(8) 0.28246(8) 0.0885(8) Uani 1 1 d . U
Cu2 Cu 0.26575(11) 0.93290(10) 0.53628(10) 0.1060(9) Uani 1 1 d . U
Cu3 Cu 0.50886(8) 0.70915(8) 0.42682(8) 0.0856(8) Uani 1 1 d . U
Mn1 Mn 0.41200(13) 0.87101(12) 0.43562(11) 0.0967(10) Uani 1 1 d . U
Mn2 Mn 0.39542(14) 1.05340(12) 0.12896(12) 0.1045(11) Uani 1 1 d . U
C1 C 0.4082(7) 1.0308(7) 0.2211(7) 0.091(4) Uani 1 1 d . U
C2 C 0.4187(7) 0.9866(7) 0.1964(7) 0.087(4) Uani 1 1 d . U
C3 C 0.4325(5) 0.9045(4) 0.2020(5) 0.090(4) Uani 1 1 d G U
C4 C 0.4804(4) 0.8885(4) 0.1977(6) 0.125(7) Uani 1 1 d DG U
C5 C 0.4895(4) 0.8450(5) 0.1785(7) 0.123(7) Uani 1 1 d DG U
H5 H 0.5216 0.8344 0.1757 0.147 Uiso 1 1 calc R U
C6 C 0.4509(5) 0.8176(4) 0.1637(7) 0.142(9) Uani 1 1 d G U
H6 H 0.4570 0.7885 0.1509 0.171 Uiso 1 1 calc R U
C7 C 0.4030(4) 0.8336(5) 0.1680(8) 0.155(10) Uani 1 1 d G U
H7 H 0.3771 0.8152 0.1580 0.186 Uiso 1 1 calc R U
C8 C 0.3938(4) 0.8770(5) 0.1871(7) 0.139(8) Uani 1 1 d DG U
C9 C 0.5276(9) 0.9197(11) 0.2113(13) 0.179(11) Uani 1 1 d D U
H9A H 0.5430 0.9067 0.2372 0.215 Uiso 1 1 calc R U
H9B H 0.5179 0.9518 0.2174 0.215 Uiso 1 1 calc R U
C10 C 0.3382(9) 0.8911(14) 0.1904(15) 0.184(10) Uani 1 1 d D U
H10A H 0.3339 0.9147 0.2130 0.220 Uiso 1 1 calc R U
H10B H 0.3188 0.8638 0.1982 0.220 Uiso 1 1 calc R U
C11 C 0.3200(18) 0.912(2) 0.1442(16) 0.227(12) Uani 1 1 d D U
H11A H 0.2863 0.9211 0.1466 0.341 Uiso 1 1 calc R U
H11B H 0.3230 0.8877 0.1222 0.341 Uiso 1 1 calc R U
H11C H 0.3397 0.9382 0.1363 0.341 Uiso 1 1 calc R U
C12 C 0.5655(12) 0.9181(14) 0.1696(16) 0.227(12) Uani 1 1 d D U
H12A H 0.5947 0.9352 0.1768 0.341 Uiso 1 1 calc R U
H12B H 0.5502 0.9322 0.1445 0.341 Uiso 1 1 calc R U
H12C H 0.5737 0.8860 0.1631 0.341 Uiso 1 1 calc R U
C13 C 0.4164(8) 0.8968(7) 0.3440(6) 0.089(4) Uani 1 1 d . U
C14 C 0.4294(7) 0.9410(6) 0.3687(6) 0.086(4) Uani 1 1 d . U
C15 C 0.4416(6) 1.0245(4) 0.3609(6) 0.105(5) Uani 1 1 d G U
C16 C 0.4855(6) 1.0458(5) 0.3494(6) 0.137(6) Uani 1 1 d DG U
C17 C 0.4976(6) 1.0895(6) 0.3665(7) 0.137(6) Uani 1 1 d DG U
H17 H 0.5270 1.1038 0.3587 0.165 Uiso 1 1 calc R U
C18 C 0.4658(7) 1.1120(5) 0.3951(7) 0.133(8) Uani 1 1 d G U
H18 H 0.4739 1.1413 0.4065 0.159 Uiso 1 1 calc R U
C19 C 0.4219(6) 1.0908(5) 0.4067(6) 0.119(6) Uani 1 1 d G U
H19 H 0.4006 1.1058 0.4259 0.143 Uiso 1 1 calc R U
C20 C 0.4097(5) 1.0470(5) 0.3896(6) 0.114(6) Uani 1 1 d G U
C21 C 0.3591(9) 1.0289(9) 0.3969(10) 0.143(7) Uani 1 1 d D U
H21A H 0.3464 1.0423 0.4239 0.171 Uiso 1 1 calc R U
H21B H 0.3604 0.9950 0.4006 0.171 Uiso 1 1 calc R U
C22 C 0.3234(13) 1.0407(14) 0.3590(12) 0.163(6) Uani 1 1 d D U
H22A H 0.2918 1.0276 0.3653 0.245 Uiso 1 1 calc R U
H22B H 0.3357 1.0274 0.3323 0.245 Uiso 1 1 calc R U
H22C H 0.3208 1.0742 0.3560 0.245 Uiso 1 1 calc R U
C23 C 0.5254(12) 1.0207(10) 0.3206(10) 0.163(6) Uani 1 1 d D U
H23A H 0.5525 1.0416 0.3139 0.196 Uiso 1 1 calc R U
H23B H 0.5117 1.0086 0.2936 0.196 Uiso 1 1 calc R U
C23B C 0.5422(9) 0.9787(10) 0.3529(13) 0.163(6) Uani 1 1 d D U
H23C H 0.5666 0.9598 0.3386 0.245 Uiso 1 1 calc R U
H23D H 0.5144 0.9595 0.3600 0.245 Uiso 1 1 calc R U
H23E H 0.5557 0.9918 0.3792 0.245 Uiso 1 1 calc R U
C24 C 0.4662(7) 1.1180(7) 0.0955(7) 0.092(4) Uani 1 1 d . U
C30 C 0.5482(6) 1.1152(8) 0.0670(6) 0.131(7) Uani 1 1 d G U
C25 C 0.5601(7) 1.1095(8) 0.0231(5) 0.143(8) Uani 1 1 d DG U
C26 C 0.6010(9) 1.0834(9) 0.0113(6) 0.174(11) Uani 1 1 d G U
H26 H 0.6090 1.0796 -0.0181 0.209 Uiso 1 1 calc R U
C27 C 0.6301(8) 1.0630(10) 0.0434(8) 0.201(13) Uani 1 1 d G U
H27 H 0.6575 1.0455 0.0356 0.241 Uiso 1 1 calc R U
C28 C 0.6182(8) 1.0687(10) 0.0874(7) 0.191(12) Uani 1 1 d G U
H28 H 0.6377 1.0551 0.1089 0.229 Uiso 1 1 calc R U
C29 C 0.5773(8) 1.0948(8) 0.0991(5) 0.144(8) Uani 1 1 d G U
C31 C 0.5697(10) 1.1071(13) 0.1491(12) 0.157(8) Uani 1 1 d . U
H31A H 0.5997 1.1210 0.1603 0.189 Uiso 1 1 calc R U
H31B H 0.5442 1.1307 0.1515 0.189 Uiso 1 1 calc R U
C32 C 0.5564(13) 1.0662(15) 0.1774(14) 0.172(12) Uani 1 1 d . U
H32A H 0.5528 1.0766 0.2071 0.258 Uiso 1 1 calc R U
H32B H 0.5817 1.0429 0.1758 0.258 Uiso 1 1 calc R U
H32C H 0.5261 1.0529 0.1674 0.258 Uiso 1 1 calc R U
C33 C 0.5244(12) 1.1304(12) -0.0133(10) 0.161(10) Uani 1 1 d D U
H33A H 0.5092 1.1049 -0.0294 0.193 Uiso 1 1 calc R U
H33B H 0.4987 1.1487 0.0006 0.193 Uiso 1 1 calc R U
C34 C 0.5541(18) 1.1622(17) -0.0451(15) 0.201(16) Uani 1 1 d D U
H34A H 0.5325 1.1750 -0.0669 0.302 Uiso 1 1 calc R U
H34B H 0.5791 1.1439 -0.0591 0.302 Uiso 1 1 calc R U
H34C H 0.5690 1.1874 -0.0290 0.302 Uiso 1 1 calc R U
C36 C 0.2966(9) 1.0479(7) 0.1041(9) 0.104(5) Uani 1 1 d . U
C37 C 0.3219(9) 1.0389(8) 0.0651(8) 0.105(5) Uani 1 1 d . U
C38 C 0.3232(7) 1.0324(6) -0.0123(5) 0.121(5) Uani 1 1 d DG U
C39 C 0.3074(7) 0.9938(6) -0.0365(7) 0.148(7) Uani 1 1 d DG U
C40 C 0.3274(8) 0.9849(7) -0.0775(7) 0.154(9) Uani 1 1 d G U
H40 H 0.3169 0.9591 -0.0936 0.184 Uiso 1 1 calc R U
C41 C 0.3632(9) 1.0146(8) -0.0943(5) 0.144(8) Uani 1 1 d G U
H41 H 0.3766 1.0087 -0.1218 0.172 Uiso 1 1 calc R U
C42 C 0.3790(8) 1.0532(7) -0.0702(7) 0.158(9) Uani 1 1 d G U
H42 H 0.4029 1.0730 -0.0815 0.189 Uiso 1 1 calc R U
C43 C 0.3590(7) 1.0621(6) -0.0292(6) 0.138(7) Uani 1 1 d DG U
C44 C 0.3768(17) 1.1068(10) -0.0039(11) 0.199(7) Uani 1 1 d D U
H44A H 0.4099 1.1004 0.0060 0.239 Uiso 1 1 calc R U
H44B H 0.3566 1.1096 0.0220 0.239 Uiso 1 1 calc R U
C45 C 0.2669(11) 0.9638(12) -0.0172(16) 0.199(7) Uani 1 1 d D U
H45A H 0.2762 0.9553 0.0124 0.239 Uiso 1 1 calc R U
H45B H 0.2647 0.9350 -0.0340 0.239 Uiso 1 1 calc R U
C46 C 0.378(2) 1.1566(13) -0.0262(15) 0.199(7) Uani 1 1 d D U
H46A H 0.3905 1.1794 -0.0060 0.299 Uiso 1 1 calc R U
H46B H 0.3451 1.1653 -0.0346 0.299 Uiso 1 1 calc R U
H46C H 0.3983 1.1555 -0.0518 0.299 Uiso 1 1 calc R U
C47 C 0.2145(9) 0.9872(7) -0.0157(10) 0.199(7) Uani 1 1 d D U
H47A H 0.1912 0.9649 -0.0047 0.299 Uiso 1 1 calc R U
H47B H 0.2052 0.9967 -0.0446 0.299 Uiso 1 1 calc R U
H47C H 0.2153 1.0142 0.0032 0.299 Uiso 1 1 calc R U
C48 C 0.4374(7) 0.7728(7) 0.4408(5) 0.087(4) Uani 1 1 d D U
C49 C 0.4838(6) 0.7988(6) 0.4468(5) 0.078(3) Uani 1 1 d D U
C50 C 0.5678(4) 0.7931(5) 0.4595(4) 0.096(4) Uani 1 1 d G U
C51 C 0.5798(6) 0.7903(6) 0.5036(4) 0.116(6) Uani 1 1 d DG U
C52 C 0.6245(7) 0.8076(7) 0.5183(4) 0.139(8) Uani 1 1 d G U
H52 H 0.6325 0.8057 0.5478 0.166 Uiso 1 1 calc R U
C53 C 0.6571(5) 0.8277(7) 0.4888(6) 0.135(7) Uani 1 1 d G U
H53 H 0.6870 0.8393 0.4986 0.163 Uiso 1 1 calc R U
C54 C 0.6451(5) 0.8305(6) 0.4447(5) 0.124(6) Uani 1 1 d G U
H54 H 0.6670 0.8440 0.4250 0.149 Uiso 1 1 calc R U
C55 C 0.6005(5) 0.8132(6) 0.4300(4) 0.104(5) Uani 1 1 d G U
C56 C 0.5468(12) 0.7695(12) 0.5343(7) 0.137(8) Uani 1 1 d D U
H56A H 0.5465 0.7360 0.5282 0.165 Uiso 1 1 calc R U
H56B H 0.5144 0.7812 0.5272 0.165 Uiso 1 1 calc R U
C57 C 0.553(2) 0.775(2) 0.5844(7) 0.22(2) Uani 1 1 d D U
H57A H 0.5247 0.7613 0.5988 0.335 Uiso 1 1 calc R U
H57B H 0.5552 0.8074 0.5918 0.335 Uiso 1 1 calc R U
H57C H 0.5818 0.7586 0.5937 0.335 Uiso 1 1 calc R U
C58 C 0.5879(9) 0.8121(8) 0.3815(9) 0.114(6) Uani 1 1 d D U
H58A H 0.5669 0.7853 0.3754 0.137 Uiso 1 1 calc R U
H58B H 0.6176 0.8087 0.3645 0.137 Uiso 1 1 calc R U
C59 C 0.5610(10) 0.8586(9) 0.3683(10) 0.125(7) Uani 1 1 d D U
H59A H 0.5535 0.8578 0.3376 0.187 Uiso 1 1 calc R U
H59B H 0.5818 0.8850 0.3743 0.187 Uiso 1 1 calc R U
H59C H 0.5312 0.8614 0.3847 0.187 Uiso 1 1 calc R U
C60 C 0.3201(9) 0.9037(7) 0.4685(7) 0.098(4) Uani 1 1 d . U
C61 C 0.3556(8) 0.9097(7) 0.5047(6) 0.089(4) Uani 1 1 d . U
C62 C 0.3689(7) 0.9343(7) 0.5789(5) 0.121(5) Uani 1 1 d G U
C63 C 0.3883(8) 0.8976(6) 0.6035(6) 0.142(7) Uani 1 1 d G U
C64 C 0.4177(8) 0.9073(8) 0.6395(6) 0.166(9) Uani 1 1 d DG U
H64 H 0.4306 0.8827 0.6560 0.199 Uiso 1 1 calc R U
C65 C 0.4278(8) 0.9536(9) 0.6509(6) 0.165(9) Uani 1 1 d G U
H65 H 0.4475 0.9600 0.6750 0.198 Uiso 1 1 calc R U
C66 C 0.4085(9) 0.9903(7) 0.6263(7) 0.162(10) Uani 1 1 d G U
H66 H 0.4152 1.0213 0.6340 0.195 Uiso 1 1 calc R U
C67 C 0.3790(8) 0.9806(6) 0.5903(6) 0.150(8) Uani 1 1 d DG U
C68 C 0.3552(11) 1.0259(10) 0.5710(8) 0.151(8) Uani 1 1 d D U
H68A H 0.3516 1.0489 0.5942 0.181 Uiso 1 1 calc R U
H68B H 0.3227 1.0182 0.5603 0.181 Uiso 1 1 calc R U
C69 C 0.3832(12) 0.8488(13) 0.5917(11) 0.164(9) Uani 1 1 d D U
H69A H 0.3648 0.8451 0.5648 0.197 Uiso 1 1 calc R U
H69B H 0.3675 0.8309 0.6148 0.197 Uiso 1 1 calc R U
C70 C 0.3856(13) 1.0483(15) 0.5327(12) 0.23(2) Uani 1 1 d D U
H70A H 0.3686 1.0753 0.5216 0.345 Uiso 1 1 calc R U
H70B H 0.3896 1.0257 0.5097 0.345 Uiso 1 1 calc R U
H70C H 0.4172 1.0577 0.5434 0.345 Uiso 1 1 calc R U
C71 C 0.4390(14) 0.8336(16) 0.5855(19) 0.24(2) Uani 1 1 d D U
H71A H 0.4406 0.8005 0.5793 0.367 Uiso 1 1 calc R U
H71B H 0.4569 0.8402 0.6118 0.367 Uiso 1 1 calc R U
H71C H 0.4530 0.8508 0.5616 0.367 Uiso 1 1 calc R U
N1 N 0.4250(6) 0.9474(5) 0.2206(5) 0.081(3) Uani 1 1 d . U
N2 N 0.4304(7) 0.9788(6) 0.3438(5) 0.091(4) Uani 1 1 d . U
N3 N 0.5037(6) 1.1429(6) 0.0802(6) 0.091(4) Uani 1 1 d . U
N4 N 0.2978(7) 1.0413(7) 0.0250(7) 0.109(4) Uani 1 1 d . U
N5 N 0.5224(6) 0.7726(5) 0.4464(5) 0.083(3) Uani 1 1 d . U
N6 N 0.3363(7) 0.9266(7) 0.5416(6) 0.100(4) Uani 1 1 d . U
O1 O 0.4102(6) 1.0278(5) 0.2628(5) 0.105(4) Uani 1 1 d . U
O2 O 0.4021(6) 1.0661(5) 0.1980(6) 0.110(4) Uani 1 1 d . U
O3 O 0.4188(6) 0.9872(4) 0.1543(4) 0.096(3) Uani 1 1 d . U
O4 O 0.4135(6) 0.9006(4) 0.3025(4) 0.093(3) Uani 1 1 d . U
O5 O 0.4081(6) 0.8605(5) 0.3637(5) 0.100(4) Uani 1 1 d . U
O6 O 0.4366(6) 0.9387(5) 0.4090(4) 0.099(3) Uani 1 1 d . U
O7 O 0.4647(5) 1.0764(5) 0.1055(5) 0.103(4) Uani 1 1 d . U
O8 O 0.3860(5) 1.1289(5) 0.1182(4) 0.087(3) Uani 1 1 d . U
O9 O 0.4239(4) 1.1914(4) 0.0898(4) 0.085(3) Uani 1 1 d . U
O10 O 0.3690(6) 1.0301(6) 0.0690(6) 0.114(4) Uani 1 1 d . U
O11 O 0.3166(6) 1.0485(6) 0.1393(6) 0.115(4) Uani 1 1 d . U
O12 O 0.2482(6) 1.0563(6) 0.0966(5) 0.111(4) Uani 1 1 d . U
O13 O 0.4824(5) 0.8428(5) 0.4527(4) 0.090(3) Uani 1 1 d . U
O14 O 0.3970(5) 0.7951(5) 0.4400(5) 0.099(3) Uani 1 1 d . U
O15 O 0.4405(5) 0.7288(5) 0.4339(4) 0.088(3) Uani 1 1 d . U
O16 O 0.3985(5) 0.8988(5) 0.4987(4) 0.095(3) Uani 1 1 d . U
O17 O 0.3354(6) 0.8884(6) 0.4324(5) 0.103(4) Uani 1 1 d . U
O18 O 0.2749(6) 0.9172(5) 0.4740(6) 0.112(4) Uani 1 1 d . U
O2W O 0.9940(6) 0.8674(6) 1.0303(12) 0.202(15) Uani 1 1 d . U
O1W O 0.2555(11) 1.0051(5) 0.2260(4) 0.183(12) Uani 1 1 d . U
O4W O 0.3140(6) 0.7222(7) 0.5005(6) 0.133(7) Uani 1 1 d . U
O5W O 0.3604(7) 0.6675(8) 0.2294(6) 0.130(6) Uani 1 1 d . .
O3W O 0.4942(6) 0.9913(14) 0.5303(12) 0.216(15) Uani 1 1 d . .
Mn3 Mn 0.66769(17) 0.85462(17) 0.83716(13) 0.1243(10) Uani 1 1 d . U
Mn4 Mn 0.82438(17) 0.82745(17) 1.15538(13) 0.1243(10) Uani 1 1 d . U
Cu4 Cu 0.68414(11) 1.01372(10) 0.74680(8) 0.1034(9) Uani 1 1 d . U
Cu5 Cu 0.74433(10) 0.81463(13) 0.99630(9) 0.1130(10) Uani 1 1 d . U
Cu6 Cu 0.99767(11) 0.73849(9) 1.16389(10) 0.1044(9) Uani 1 1 d . U
C72 C 0.6831(13) 0.9520(10) 0.8095(8) 0.132(7) Uani 1 1 d D U
C73 C 0.6916(12) 0.9222(7) 0.7719(6) 0.133(7) Uani 1 1 d D U
C74 C 0.7447(6) 0.9196(6) 0.6742(5) 0.167(9) Uani 1 1 d DG U
C75 C 0.6985(7) 0.9231(6) 0.6929(5) 0.146(7) Uani 1 1 d G U
C79 C 0.6580(6) 0.9046(8) 0.6713(6) 0.201(11) Uani 1 1 d DG U
C78 C 0.6638(8) 0.8827(9) 0.6310(6) 0.213(13) Uani 1 1 d DG U
H78 H 0.6367 0.8704 0.6165 0.256 Uiso 1 1 calc R U
C76 C 0.7100(9) 0.8793(9) 0.6122(5) 0.187(11) Uani 1 1 d G U
H76 H 0.7139 0.8646 0.5853 0.224 Uiso 1 1 calc R U
C77 C 0.7505(7) 0.8977(8) 0.6339(6) 0.177(10) Uani 1 1 d DG U
H77 H 0.7814 0.8954 0.6213 0.213 Uiso 1 1 calc R U
C80 C 0.6036(9) 0.9090(11) 0.6899(10) 0.223(14) Uani 1 1 d D U
H80A H 0.6037 0.9232 0.7187 0.268 Uiso 1 1 calc R U
H80B H 0.5836 0.9281 0.6706 0.268 Uiso 1 1 calc R U
C81 C 0.7908(10) 0.9399(10) 0.6988(8) 0.186(11) Uani 1 1 d D U
H81A H 0.7872 0.9360 0.7301 0.224 Uiso 1 1 calc R U
H81B H 0.8202 0.9235 0.6895 0.224 Uiso 1 1 calc R U
C82 C 0.795(2) 0.9933(12) 0.6870(13) 0.25(2) Uani 1 1 d D U
H82A H 0.8223 1.0068 0.7019 0.376 Uiso 1 1 calc R U
H82B H 0.7653 1.0091 0.6960 0.376 Uiso 1 1 calc R U
H82C H 0.7988 0.9967 0.6560 0.376 Uiso 1 1 calc R U
C83 C 0.5832(18) 0.8575(14) 0.692(2) 0.27(3) Uani 1 1 d D U
H83A H 0.5525 0.8574 0.7075 0.398 Uiso 1 1 calc R U
H83B H 0.6062 0.8379 0.7075 0.398 Uiso 1 1 calc R U
H83C H 0.5785 0.8456 0.6631 0.398 Uiso 1 1 calc R U
C84 C 0.5622(11) 0.8296(8) 0.8296(7) 0.112(5) Uani 1 1 d D U
C85 C 0.5912(10) 0.7876(8) 0.8240(7) 0.115(5) Uani 1 1 d D U
C86 C 0.5497(10) 0.6967(10) 0.7472(9) 0.136(7) Uani 1 1 d D U
H86A H 0.5445 0.6692 0.7291 0.163 Uiso 1 1 calc R U
H86B H 0.5182 0.7055 0.7595 0.163 Uiso 1 1 calc R U
C87 C 0.5889(6) 0.7066(5) 0.8257(6) 0.118(5) Uani 1 1 d G U
C88 C 0.6172(7) 0.6881(7) 0.8594(5) 0.143(7) Uani 1 1 d DG U
C89 C 0.6415(7) 0.6456(7) 0.8535(7) 0.156(9) Uani 1 1 d G U
H89 H 0.6604 0.6332 0.8761 0.187 Uiso 1 1 calc R U
C90 C 0.6377(7) 0.6217(5) 0.8140(8) 0.151(8) Uani 1 1 d G U
H90 H 0.6540 0.5933 0.8101 0.182 Uiso 1 1 calc R U
C91 C 0.6095(8) 0.6402(5) 0.7803(6) 0.153(8) Uani 1 1 d G U
H91 H 0.6069 0.6242 0.7539 0.184 Uiso 1 1 calc R U
C92 C 0.5851(6) 0.6827(6) 0.7861(6) 0.125(6) Uani 1 1 d DG U
C93 C 0.568(2) 0.7379(14) 0.7172(14) 0.192(16) Uani 1 1 d D U
H93A H 0.5434 0.7444 0.6954 0.289 Uiso 1 1 calc R U
H93B H 0.5978 0.7290 0.7032 0.289 Uiso 1 1 calc R U
H93C H 0.5731 0.7655 0.7347 0.289 Uiso 1 1 calc R U
C94 C 0.6218(14) 0.7176(10) 0.9026(8) 0.161(9) Uani 1 1 d D U
H94A H 0.6373 0.7473 0.8952 0.193 Uiso 1 1 calc R U
H94B H 0.5889 0.7249 0.9126 0.193 Uiso 1 1 calc R U
C95 C 0.6500(13) 0.6964(17) 0.9417(11) 0.186(14) Uani 1 1 d D U
H95A H 0.6504 0.7186 0.9655 0.278 Uiso 1 1 calc R U
H95B H 0.6830 0.6895 0.9330 0.278 Uiso 1 1 calc R U
H95C H 0.6342 0.6680 0.9511 0.278 Uiso 1 1 calc R U
C96 C 0.6837(8) 0.8339(9) 0.9283(8) 0.113(5) Uani 1 1 d D U
C97 C 0.7327(8) 0.8266(9) 0.9088(8) 0.112(5) Uani 1 1 d D U
C98 C 0.8184(5) 0.8084(6) 0.9262(7) 0.127(6) Uani 1 1 d DG U
C99 C 0.8488(6) 0.8473(5) 0.9219(9) 0.177(10) Uani 1 1 d DG U
C100 C 0.8988(6) 0.8412(6) 0.9158(9) 0.177(11) Uani 1 1 d DG U
H100 H 0.9192 0.8673 0.9129 0.212 Uiso 1 1 calc R U
C101 C 0.9185(5) 0.7961(7) 0.9141(9) 0.157(9) Uani 1 1 d G U
H101 H 0.9520 0.7921 0.9100 0.188 Uiso 1 1 calc R U
C102 C 0.8881(7) 0.7572(6) 0.9184(9) 0.163(9) Uani 1 1 d G U
H102 H 0.9012 0.7271 0.9173 0.195 Uiso 1 1 calc R U
C103 C 0.8381(7) 0.7633(5) 0.9245(8) 0.150(7) Uani 1 1 d DG U
C104 C 0.8028(13) 0.7216(12) 0.9389(12) 0.178(11) Uani 1 1 d D U
H103 H 0.8217 0.6953 0.9500 0.214 Uiso 1 1 calc R U
H104 H 0.7806 0.7321 0.9617 0.214 Uiso 1 1 calc R U
C105 C 0.8265(8) 0.8977(7) 0.9242(15) 0.209(14) Uani 1 1 d D U
H105 H 0.8513 0.9193 0.9347 0.250 Uiso 1 1 calc R U
H106 H 0.7999 0.8977 0.9452 0.250 Uiso 1 1 calc R U
C106 C 0.7732(11) 0.7065(15) 0.8970(13) 0.184(13) Uani 1 1 d D U
H107 H 0.7520 0.6807 0.9041 0.276 Uiso 1 1 calc R U
H108 H 0.7956 0.6971 0.8744 0.276 Uiso 1 1 calc R U
H109 H 0.7539 0.7326 0.8868 0.276 Uiso 1 1 calc R U
C107 C 0.807(2) 0.9159(17) 0.8789(19) 0.27(2) Uani 1 1 d D U
H110 H 0.7944 0.9473 0.8823 0.402 Uiso 1 1 calc R U
H111 H 0.7810 0.8956 0.8689 0.402 Uiso 1 1 calc R U
H112 H 0.8329 0.9159 0.8579 0.402 Uiso 1 1 calc R U
C108 C 0.8078(9) 0.8158(14) 1.0645(9) 0.137(6) Uani 1 1 d . U
C109 C 0.7577(9) 0.8097(14) 1.0847(9) 0.137(6) Uani 1 1 d . U
C110 C 0.6730(8) 0.7968(10) 1.0689(8) 0.109(5) Uani 1 1 d . U
C111 C 0.6386(11) 0.8327(9) 1.0761(10) 0.136(7) Uani 1 1 d D U
C112 C 0.5900(12) 0.8192(14) 1.0846(14) 0.159(9) Uani 1 1 d . U
C113 C 0.5787(14) 0.7695(15) 1.0814(13) 0.161(9) Uani 1 1 d . U
C114 C 0.6074(12) 0.7351(14) 1.0692(14) 0.151(8) Uani 1 1 d . U
C115 C 0.6555(9) 0.7485(9) 1.0655(11) 0.126(6) Uani 1 1 d D U
C116 C 0.6585(15) 0.8820(11) 1.0713(17) 0.205(14) Uani 1 1 d D U
H113 H 0.6916 0.8789 1.0603 0.246 Uiso 1 1 calc R U
H114 H 0.6612 0.8948 1.1007 0.246 Uiso 1 1 calc R U
C117 C 0.6956(11) 0.7128(11) 1.0558(15) 0.166(10) Uani 1 1 d D U
H115 H 0.7256 0.7254 1.0681 0.200 Uiso 1 1 calc R U
H116 H 0.6999 0.7126 1.0242 0.200 Uiso 1 1 calc R U
C118 C 0.692(2) 0.6593(14) 1.071(3) 0.28(3) Uani 1 1 d D U
H117 H 0.7224 0.6436 1.0632 0.423 Uiso 1 1 calc R U
H118 H 0.6656 0.6443 1.0560 0.423 Uiso 1 1 calc R U
H119 H 0.6876 0.6578 1.1017 0.423 Uiso 1 1 calc R U
C119 C 0.633(2) 0.9214(16) 1.042(2) 0.29(3) Uani 1 1 d D U
H120 H 0.6510 0.9501 1.0442 0.437 Uiso 1 1 calc R U
H121 H 0.6000 0.9267 1.0531 0.437 Uiso 1 1 calc R U
H122 H 0.6313 0.9112 1.0125 0.437 Uiso 1 1 calc R U
C120 C 0.8122(7) 0.9233(9) 1.1811(7) 0.100(4) Uani 1 1 d D U
C121 C 0.8005(7) 0.8961(9) 1.2210(7) 0.102(5) Uani 1 1 d D U
C122 C 0.7887(5) 0.8978(6) 1.2961(5) 0.109(5) Uani 1 1 d G U
C123 C 0.8227(5) 0.8680(7) 1.3156(6) 0.130(7) Uani 1 1 d G U
C124 C 0.8101(6) 0.8429(7) 1.3529(6) 0.137(8) Uani 1 1 d G U
H123 H 0.8328 0.8229 1.3659 0.165 Uiso 1 1 calc R U
C125 C 0.7635(7) 0.8475(6) 1.3708(5) 0.134(8) Uani 1 1 d G U
H124 H 0.7551 0.8307 1.3957 0.161 Uiso 1 1 calc R U
C126 C 0.7296(5) 0.8773(6) 1.3513(6) 0.122(7) Uani 1 1 d G U
H125 H 0.6984 0.8804 1.3632 0.146 Uiso 1 1 calc R U
C127 C 0.7422(5) 0.9025(6) 1.3139(6) 0.120(6) Uani 1 1 d G U
C128 C 0.7028(12) 0.9340(10) 1.2946(11) 0.140(8) Uani 1 1 d D U
H126 H 0.6745 0.9147 1.2879 0.168 Uiso 1 1 calc R U
H127 H 0.7149 0.9467 1.2673 0.168 Uiso 1 1 calc R U
C129 C 0.8751(9) 0.8648(12) 1.2985(9) 0.135(9) Uani 1 1 d D U
H129 H 0.8872 0.8969 1.2983 0.162 Uiso 1 1 calc R U
H130 H 0.8721 0.8557 1.2680 0.162 Uiso 1 1 calc R U
C130 C 0.9176(16) 0.835(2) 1.3166(19) 0.24(2) Uani 1 1 d D U
H131 H 0.9466 0.8404 1.2996 0.357 Uiso 1 1 calc R U
H132 H 0.9091 0.8021 1.3151 0.357 Uiso 1 1 calc R U
H133 H 0.9237 0.8434 1.3465 0.357 Uiso 1 1 calc R U
C131 C 0.685(2) 0.977(2) 1.325(2) 0.25(2) Uani 1 1 d D U
H134 H 0.6606 0.9949 1.3094 0.372 Uiso 1 1 calc R U
H135 H 0.7125 0.9969 1.3314 0.372 Uiso 1 1 calc R U
H136 H 0.6713 0.9650 1.3514 0.372 Uiso 1 1 calc R U
C132 C 0.9266(8) 0.8066(8) 1.1680(7) 0.092(4) Uani 1 1 d . U
C133 C 0.8974(9) 0.7638(7) 1.1706(7) 0.101(4) Uani 1 1 d D U
C134 C 0.9041(8) 0.6772(5) 1.1758(6) 0.136(7) Uani 1 1 d DG U
C135 C 0.8805(9) 0.6610(5) 1.1385(6) 0.172(9) Uani 1 1 d DG U
C136 C 0.8563(10) 0.6180(5) 1.1391(7) 0.186(12) Uani 1 1 d G U
H137 H 0.8405 0.6072 1.1141 0.223 Uiso 1 1 calc R U
C137 C 0.8557(11) 0.5912(6) 1.1772(7) 0.208(13) Uani 1 1 d G U
H138 H 0.8395 0.5625 1.1776 0.249 Uiso 1 1 calc R U
C138 C 0.8793(13) 0.6074(6) 1.2145(6) 0.223(14) Uani 1 1 d DG U
H139 H 0.8788 0.5895 1.2400 0.268 Uiso 1 1 calc R U
C139 C 0.9035(11) 0.6504(5) 1.2139(6) 0.203(11) Uani 1 1 d DG U
C140 C 0.8674(13) 0.6880(10) 1.0942(9) 0.193(12) Uani 1 1 d D U
H140 H 0.8788 0.6699 1.0693 0.232 Uiso 1 1 calc R U
H141 H 0.8834 0.7184 1.0937 0.232 Uiso 1 1 calc R U
C141 C 0.8980(17) 0.6814(12) 1.2585(9) 0.248(17) Uani 1 1 d D U
H142 H 0.8732 0.7053 1.2537 0.297 Uiso 1 1 calc R U
H143 H 0.8862 0.6610 1.2816 0.297 Uiso 1 1 calc R U
C142 C 0.8094(12) 0.695(2) 1.092(2) 0.27(2) Uani 1 1 d D U
H144 H 0.8013 0.7133 1.0664 0.404 Uiso 1 1 calc R U
H145 H 0.7980 0.7103 1.1175 0.404 Uiso 1 1 calc R U
H146 H 0.7939 0.6645 1.0893 0.404 Uiso 1 1 calc R U
C143 C 0.946(2) 0.706(2) 1.2745(17) 0.26(2) Uani 1 1 d D U
H147 H 0.9385 0.7248 1.2997 0.392 Uiso 1 1 calc R U
H148 H 0.9583 0.7255 1.2515 0.392 Uiso 1 1 calc R U
H149 H 0.9695 0.6824 1.2820 0.392 Uiso 1 1 calc R U
C145 C 0.3960(9) 1.1446(9) 0.2843(8) 0.110(6) Uani 1 1 d . U
H150 H 0.4105 1.1418 0.3128 0.166 Uiso 1 1 calc R U
H151 H 0.3912 1.1139 0.2720 0.166 Uiso 1 1 calc R U
H152 H 0.3650 1.1603 0.2867 0.166 Uiso 1 1 calc R U
C146 C 0.4729(7) 1.1420(7) 0.2426(8) 0.095(5) Uani 1 1 d . U
H153 H 0.4924 1.1359 0.2681 0.142 Uiso 1 1 calc R U
H154 H 0.4924 1.1580 0.2211 0.142 Uiso 1 1 calc R U
H155 H 0.4614 1.1127 0.2308 0.142 Uiso 1 1 calc R U
C147 C 0.4053(9) 1.1751(8) 0.2120(9) 0.118(6) Uani 1 1 d . U
H156 H 0.4262 1.1914 0.1918 0.177 Uiso 1 1 calc R U
H157 H 0.3748 1.1916 0.2146 0.177 Uiso 1 1 calc R U
H158 H 0.3992 1.1438 0.2014 0.177 Uiso 1 1 calc R U
C148 C 0.4459(8) 1.2197(7) 0.2707(8) 0.096(4) Uani 1 1 d . U
H159 H 0.4675 1.2309 0.2473 0.115 Uiso 1 1 calc R U
C149 C 0.4779(13) 1.2182(10) 0.3102(11) 0.151(11) Uani 1 1 d . U
H160 H 0.5028 1.1948 0.3062 0.226 Uiso 1 1 calc R U
H161 H 0.4586 1.2106 0.3354 0.226 Uiso 1 1 calc R U
H162 H 0.4930 1.2484 0.3143 0.226 Uiso 1 1 calc R U
C150 C 0.4045(5) 1.2563(5) 0.2720(5) 0.098(5) Uani 1 1 d G U
C151 C 0.3972(6) 1.2846(5) 0.2354(4) 0.108(6) Uani 1 1 d G U
H163 H 0.4175 1.2814 0.2112 0.130 Uiso 1 1 calc R U
C152 C 0.3597(6) 1.3176(5) 0.2352(5) 0.121(7) Uani 1 1 d G U
H164 H 0.3549 1.3366 0.2108 0.145 Uiso 1 1 calc R U
C153 C 0.3294(5) 1.3224(5) 0.2715(6) 0.122(6) Uani 1 1 d G U
H165 H 0.3043 1.3445 0.2713 0.147 Uiso 1 1 calc R U
C154 C 0.3367(6) 1.2941(6) 0.3080(5) 0.129(7) Uani 1 1 d G U
H166 H 0.3164 1.2973 0.3323 0.155 Uiso 1 1 calc R U
C155 C 0.3742(6) 1.2610(5) 0.3083(4) 0.114(6) Uani 1 1 d G U
H167 H 0.3790 1.2421 0.3327 0.137 Uiso 1 1 calc R U
C156 C 0.2557 0.9313 0.3594 0.130(7) Uani 1 1 d . U
H168 H 0.2287 0.9526 0.3625 0.195 Uiso 1 1 calc R U
H169 H 0.2769 0.9420 0.3365 0.195 Uiso 1 1 calc R U
H170 H 0.2736 0.9299 0.3865 0.195 Uiso 1 1 calc R U
C157 C 0.2202 0.8585 0.3889 0.153(9) Uani 1 1 d . U
H171 H 0.2082 0.8279 0.3809 0.229 Uiso 1 1 calc R U
H172 H 0.1944 0.8760 0.4027 0.229 Uiso 1 1 calc R U
H173 H 0.2471 0.8552 0.4089 0.229 Uiso 1 1 calc R U
C158 C 0.1896 0.8980 0.3204 0.167(10) Uani 1 1 d . U
H174 H 0.1732 0.8700 0.3108 0.250 Uiso 1 1 calc R U
H175 H 0.1996 0.9162 0.2954 0.250 Uiso 1 1 calc R U
H176 H 0.1678 0.9164 0.3382 0.250 Uiso 1 1 calc R U
C159 C 0.2869 0.8634 0.3470 0.211(10) Uani 1 1 d D U
H177 H 0.3102 0.8797 0.3661 0.253 Uiso 1 1 calc R U
C160 C 0.2894(9) 0.8085(5) 0.3517(8) 0.272(15) Uani 1 1 d DG U
C161 C 0.3132(9) 0.7890(7) 0.3876(9) 0.32(2) Uani 1 1 d DG U
H178 H 0.3286 0.8084 0.4078 0.386 Uiso 1 1 calc R U
C162 C 0.3140(7) 0.7404(7) 0.3931(11) 0.34(2) Uani 1 1 d G U
H179 H 0.3299 0.7274 0.4171 0.411 Uiso 1 1 calc R U
C163 C 0.2910(10) 0.7115(5) 0.3628(13) 0.33(2) Uani 1 1 d G U
H180 H 0.2915 0.6790 0.3665 0.399 Uiso 1 1 calc R U
C164 C 0.2672(13) 0.7310(5) 0.3269(11) 0.29(2) Uani 1 1 d G U
H181 H 0.2518 0.7116 0.3066 0.352 Uiso 1 1 calc R U
C165 C 0.2664(11) 0.7795(5) 0.3214(7) 0.265(17) Uani 1 1 d DG U
H182 H 0.2505 0.7926 0.2974 0.318 Uiso 1 1 calc R U
C166 C 0.3009(16) 0.8677(9) 0.2953(9) 0.27(2) Uani 1 1 d D U
H183 H 0.3084 0.8998 0.2885 0.400 Uiso 1 1 calc R U
H184 H 0.2736 0.8575 0.2779 0.400 Uiso 1 1 calc R U
H185 H 0.3288 0.8483 0.2892 0.400 Uiso 1 1 calc R U
C183 C 0.2388(13) 0.8324(14) 0.6290(7) 0.184(11) Uani 1 1 d D U
H186 H 0.2536 0.8610 0.6391 0.275 Uiso 1 1 calc R U
H187 H 0.2631 0.8081 0.6274 0.275 Uiso 1 1 calc R U
H188 H 0.2134 0.8231 0.6489 0.275 Uiso 1 1 calc R U
C184 C 0.1912(13) 0.7827(10) 0.5622(15) 0.190(12) Uani 1 1 d D U
H189 H 0.1766 0.7820 0.5336 0.284 Uiso 1 1 calc R U
H190 H 0.1674 0.7734 0.5836 0.284 Uiso 1 1 calc R U
H191 H 0.2185 0.7614 0.5630 0.284 Uiso 1 1 calc R U
C187 C 0.4063(10) 0.7466(13) 0.3292(9) 0.135(8) Uani 1 1 d . U
H192 H 0.3952 0.7305 0.3550 0.203 Uiso 1 1 calc R U
H193 H 0.4069 0.7250 0.3051 0.203 Uiso 1 1 calc R U
H194 H 0.3845 0.7721 0.3227 0.203 Uiso 1 1 calc R U
C188 C 0.4650(12) 0.7936(10) 0.2852(8) 0.125(7) Uani 1 1 d . U
H195 H 0.4965 0.8081 0.2821 0.187 Uiso 1 1 calc R U
H196 H 0.4398 0.8170 0.2823 0.187 Uiso 1 1 calc R U
H197 H 0.4609 0.7701 0.2629 0.187 Uiso 1 1 calc R U
C189 C 0.4222(16) 0.9156(14) 1.0612(12) 0.167(10) Uani 1 1 d . U
H198 H 0.4086 0.8846 1.0582 0.250 Uiso 1 1 calc R U
H199 H 0.4097 0.9354 1.0383 0.250 Uiso 1 1 calc R U
H200 H 0.4131 0.9285 1.0891 0.250 Uiso 1 1 calc R U
C190 C 0.4951(19) 0.9750(15) 1.0630(16) 0.190(13) Uani 1 1 d . U
H201 H 0.5296 0.9813 1.0616 0.285 Uiso 1 1 calc R U
H202 H 0.4824 0.9855 1.0906 0.285 Uiso 1 1 calc R U
H203 H 0.4788 0.9913 1.0397 0.285 Uiso 1 1 calc R U
C191 C 0.9673(14) 0.7133(13) 1.0063(10) 0.147(10) Uani 1 1 d . U
H204 H 0.9339 0.7216 1.0122 0.221 Uiso 1 1 calc R U
H205 H 0.9682 0.6868 0.9869 0.221 Uiso 1 1 calc R U
H206 H 0.9838 0.7395 0.9929 0.221 Uiso 1 1 calc R U
C192 C 1.0580(13) 0.6876(12) 1.0334(10) 0.140(8) Uani 1 1 d . U
H207 H 1.0797 0.6776 1.0564 0.211 Uiso 1 1 calc R U
H208 H 1.0704 0.7159 1.0204 0.211 Uiso 1 1 calc R U
H209 H 1.0560 0.6634 1.0116 0.211 Uiso 1 1 calc R U
C193 C 0.7814(15) 0.7491(13) 1.2712(18) 0.193(15) Uani 1 1 d . U
H210 H 0.8159 0.7521 1.2656 0.289 Uiso 1 1 calc R U
H211 H 0.7753 0.7529 1.3019 0.289 Uiso 1 1 calc R U
H212 H 0.7640 0.7729 1.2552 0.289 Uiso 1 1 calc R U
C194 C 0.7111(9) 0.6848(11) 1.2567(10) 0.153(9) Uani 1 1 d . U
H213 H 0.7027 0.6530 1.2493 0.230 Uiso 1 1 calc R U
H214 H 0.6949 0.7060 1.2370 0.230 Uiso 1 1 calc R U
H215 H 0.7007 0.6913 1.2862 0.230 Uiso 1 1 calc R U
C195 C 0.5622(11) 1.0356(12) 0.6628(8) 0.141(9) Uani 1 1 d D U
H216 H 0.5906 1.0172 0.6557 0.212 Uiso 1 1 calc R U
H217 H 0.5686 1.0681 0.6567 0.212 Uiso 1 1 calc R U
H218 H 0.5349 1.0251 0.6456 0.212 Uiso 1 1 calc R U
C196 C 0.5255(9) 1.0865(8) 0.7248(9) 0.144(8) Uani 1 1 d D U
H219 H 0.5245 1.0930 0.7556 0.216 Uiso 1 1 calc R U
H220 H 0.4930 1.0885 0.7129 0.216 Uiso 1 1 calc R U
H221 H 0.5462 1.1091 0.7105 0.216 Uiso 1 1 calc R U
C197 C 0.4238(7) 1.1502(7) 0.0999(6) 0.082(4) Uani 1 1 d . U
N15 N 0.5261 0.9550 0.9064 0.225(12) Uani 1 1 d D U
C198 C 0.5669(10) 0.9270(12) 0.9235(13) 0.254(17) Uani 1 1 d D U
H222 H 0.5786 0.9061 0.9012 0.382 Uiso 1 1 calc R U
H223 H 0.5559 0.9090 0.9482 0.382 Uiso 1 1 calc R U
H224 H 0.5929 0.9476 0.9325 0.382 Uiso 1 1 calc R U
C199 C 0.5041 0.9904 0.9424 0.214(16) Uani 1 1 d D U
H225 H 0.4781 1.0084 0.9296 0.321 Uiso 1 1 calc R U
H226 H 0.5294 1.0112 0.9523 0.321 Uiso 1 1 calc R U
H227 H 0.4917 0.9727 0.9667 0.321 Uiso 1 1 calc R U
C200 C 0.4804 0.9229 0.8917 0.222(14) Uani 1 1 d D U
H228 H 0.4550 0.9426 0.8801 0.333 Uiso 1 1 calc R U
H229 H 0.4681 0.9060 0.9166 0.333 Uiso 1 1 calc R U
H230 H 0.4908 0.9009 0.8697 0.333 Uiso 1 1 calc R U
C201 C 0.5410 0.9781 0.8581 0.237(13) Uani 1 1 d D U
H231 H 0.5538 0.9531 0.8391 0.284 Uiso 1 1 calc R U
C202 C 0.5018 1.0062 0.8325 0.265(15) Uani 1 1 d D U
C203 C 0.4793 0.9805 0.7994 0.32(2) Uani 1 1 d D U
H232 H 0.4876 0.9491 0.7951 0.384 Uiso 1 1 calc R U
C204 C 0.4445 1.0019 0.7727 0.36(2) Uani 1 1 d . U
H233 H 0.4294 0.9848 0.7505 0.427 Uiso 1 1 calc R U
C205 C 0.4323 1.0488 0.7792 0.38(3) Uani 1 1 d . U
H234 H 0.4090 1.0631 0.7614 0.455 Uiso 1 1 calc R U
C206 C 0.4547 1.0744 0.8123 0.36(2) Uani 1 1 d . U
H235 H 0.4465 1.1058 0.8166 0.430 Uiso 1 1 calc R U
C207 C 0.4894 1.0531 0.8390 0.32(2) Uani 1 1 d D U
H236 H 0.5044 1.0703 0.8612 0.379 Uiso 1 1 calc R U
C208 C 0.5829(19) 1.0135(19) 0.8680(16) 0.261(19) Uani 1 1 d D U
H237 H 0.6114 0.9967 0.8775 0.391 Uiso 1 1 calc R U
H238 H 0.5726 1.0348 0.8906 0.391 Uiso 1 1 calc R U
H239 H 0.5905 1.0311 0.8420 0.391 Uiso 1 1 calc R U
C209 C 0.6688(11) 1.0605(11) 0.5363(13) 0.238(15) Uani 1 1 d D U
H240 H 0.6820 1.0645 0.5074 0.357 Uiso 1 1 calc R U
H241 H 0.6900 1.0754 0.5572 0.357 Uiso 1 1 calc R U
H242 H 0.6369 1.0745 0.5378 0.357 Uiso 1 1 calc R U
C210 C 0.7207(9) 0.9896(13) 0.5487(8) 0.193(10) Uani 1 1 d D U
H243 H 0.7176 0.9576 0.5601 0.232 Uiso 1 1 calc R U
C211 C 0.7494(10) 0.9850(12) 0.5069(7) 0.170(9) Uani 1 1 d DG U
C212 C 0.7500(12) 0.9423(10) 0.4846(9) 0.188(11) Uani 1 1 d G U
H244 H 0.7364 0.9157 0.4973 0.225 Uiso 1 1 calc R U
C213 C 0.7709(15) 0.9396(12) 0.4432(10) 0.226(15) Uani 1 1 d G U
H245 H 0.7713 0.9111 0.4283 0.272 Uiso 1 1 calc R U
C214 C 0.7913(16) 0.9795(15) 0.4241(8) 0.259(17) Uani 1 1 d G U
H246 H 0.8053 0.9776 0.3964 0.310 Uiso 1 1 calc R U
C215 C 0.7907(15) 1.0221(12) 0.4464(12) 0.261(18) Uani 1 1 d G U
H247 H 0.8043 1.0487 0.4336 0.313 Uiso 1 1 calc R U
C216 C 0.7698(12) 1.0248(10) 0.4878(11) 0.222(15) Uani 1 1 d G U
H248 H 0.7694 1.0533 0.5027 0.266 Uiso 1 1 calc R U
C217 C 0.6394(9) 0.9985(16) 0.5874(8) 0.230(16) Uani 1 1 d D U
H249 H 0.6362 0.9650 0.5899 0.345 Uiso 1 1 calc R U
H250 H 0.6074 1.0126 0.5873 0.345 Uiso 1 1 calc R U
H251 H 0.6578 1.0103 0.6118 0.345 Uiso 1 1 calc R U
C218 C 0.6362(14) 0.9840(16) 0.5072(9) 0.193(14) Uani 1 1 d D U
H252 H 0.6324 0.9513 0.5142 0.290 Uiso 1 1 calc R U
H253 H 0.6543 0.9871 0.4805 0.290 Uiso 1 1 calc R U
H254 H 0.6044 0.9981 0.5037 0.290 Uiso 1 1 calc R U
C219 C 0.7510(9) 1.0170(18) 0.5834(10) 0.23(2) Uani 1 1 d D U
H255 H 0.7323 1.0198 0.6098 0.344 Uiso 1 1 calc R U
H256 H 0.7586 1.0478 0.5724 0.344 Uiso 1 1 calc R U
H257 H 0.7809 1.0003 0.5893 0.344 Uiso 1 1 calc R U
N7 N 0.6907(9) 0.9469(7) 0.7358(6) 0.131(6) Uani 1 1 d D U
N8 N 0.5667(8) 0.7471(7) 0.8259(7) 0.110(5) Uani 1 1 d . U
N9 N 0.7690(8) 0.8174(7) 0.9387(6) 0.112(4) Uani 1 1 d . U
N10 N 0.7223(7) 0.8064(7) 1.0551(6) 0.106(4) Uani 1 1 d . U
N11 N 0.8007(6) 0.9193(6) 1.2565(6) 0.097(4) Uani 1 1 d . U
N12 N 0.9306(8) 0.7258(6) 1.1740(6) 0.110(4) Uani 1 1 d D U
N13 N 0.4293(6) 1.1727(5) 0.2551(6) 0.090(4) Uani 1 1 d . U
N14 N 0.2370 0.8840 0.3486 0.140(6) Uani 1 1 d D U
N16 N 0.6651(10) 1.0102(13) 0.5462(8) 0.208(10) Uani 1 1 d D U
O19 O 0.6840(6) 0.9943(6) 0.8084(4) 0.110(4) Uani 1 1 d . U
O20 O 0.6778(10) 0.9303(7) 0.8471(6) 0.147(6) Uani 1 1 d . U
O21 O 0.6920(10) 0.8767(6) 0.7757(6) 0.149(6) Uani 1 1 d D U
O22 O 0.5210(8) 0.8273(5) 0.8347(7) 0.122(5) Uani 1 1 d . U
O23 O 0.5851(9) 0.8683(7) 0.8287(6) 0.133(4) Uani 1 1 d . U
O24 O 0.6385(8) 0.7864(7) 0.8190(6) 0.130(4) Uani 1 1 d . U
O25 O 0.7373(7) 0.8310(7) 0.8676(5) 0.123(4) Uani 1 1 d . U
O26 O 0.6442(7) 0.8485(7) 0.9045(5) 0.123(4) Uani 1 1 d . U
O27 O 0.6812(6) 0.8251(7) 0.9698(5) 0.115(4) Uani 1 1 d . U
O28 O 0.8076(6) 0.8196(10) 1.0211(6) 0.145(4) Uani 1 1 d . U
O29 O 0.8422(6) 0.8266(10) 1.0864(6) 0.145(4) Uani 1 1 d . U
O30 O 0.7546(6) 0.8075(9) 1.1245(6) 0.145(4) Uani 1 1 d . U
O31 O 0.7980(5) 0.8507(6) 1.2183(5) 0.102(3) Uani 1 1 d . U
O32 O 0.8161(6) 0.9030(7) 1.1453(5) 0.117(4) Uani 1 1 d . U
O33 O 0.8159(6) 0.9691(7) 1.1846(5) 0.109(4) Uani 1 1 d . U
O34 O 0.8530(6) 0.7614(6) 1.1747(6) 0.113(4) Uani 1 1 d . U
O35 O 0.9028(6) 0.8449(5) 1.1662(5) 0.102(3) Uani 1 1 d . U
O36 O 0.9754(5) 0.8033(5) 1.1667(5) 0.095(3) Uani 1 1 d . U
O40 O 0.4909(10) 0.9077(8) 1.0098(7) 0.149(6) Uani 1 1 d . U
O41 O 0.4946(6) 0.7280(5) 0.3373(6) 0.105(4) Uani 1 1 d . U
O42 O 0.2512(8) 0.8530(7) 0.5432(7) 0.142(6) Uani 1 1 d D U
O43 O 0.7589(11) 0.6921(10) 1.1985(12) 0.192(9) Uani 1 1 d . U
O44 O 0.9997(7) 0.7418(6) 1.0858(6) 0.123(5) Uani 1 1 d . U
O45 O 0.5946(7) 1.0258(7) 0.7465(5) 0.131(5) Uani 1 1 d D U
S1 S 0.9972(3) 0.6986(3) 1.0561(2) 0.126(2) Uani 1 1 d . U
S2 S 0.2123(4) 0.8420(4) 0.5741(4) 0.172(4) Uani 1 1 d D U
S3 S 0.5490(4) 1.0292(4) 0.7160(3) 0.166(3) Uani 1 1 d D U
S4 S 0.4607(2) 0.7668(2) 0.33754(19) 0.1047(16) Uani 1 1 d . U
S5 S 0.7604(3) 0.6906(3) 1.2536(4) 0.162(3) Uani 1 1 d . U
S6 S 0.4849(5) 0.9126(3) 1.0574(3) 0.156(3) Uani 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
S S 0.1246 0.1234 '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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O4 166.1(7) . .
O1 Cu1 N2 97.2(7) . .
O4 Cu1 N2 84.5(6) . .
O1 Cu1 N1 86.4(6) . .
O4 Cu1 N1 94.7(6) . .
N2 Cu1 N1 168.0(7) . .
O12 Cu2 N4 86.0(8) 2_575 2_575
O12 Cu2 N6 97.7(7) 2_575 .
N4 Cu2 N6 161.7(9) 2_575 .
O12 Cu2 O18 174.4(7) 2_575 .
N4 Cu2 O18 91.6(8) 2_575 .
N6 Cu2 O18 86.2(7) . .
O12 Cu2 O42 92.0(8) 2_575 .
N4 Cu2 O42 103.7(9) 2_575 .
N6 Cu2 O42 94.1(8) . .
O18 Cu2 O42 83.6(7) . .
N3 Cu3 N5 168.3(7) 4_645 .
N3 Cu3 O15 96.9(6) 4_645 .
N5 Cu3 O15 83.3(6) . .
N3 Cu3 O9 83.5(6) 4_645 4_645
N5 Cu3 O9 98.0(6) . 4_645
O15 Cu3 O9 171.3(6) . 4_645
O16 Mn1 O13 94.2(5) . .
O16 Mn1 O17 77.7(6) . .
O13 Mn1 O17 165.3(5) . .
O16 Mn1 O6 93.7(5) . .
O13 Mn1 O6 98.3(6) . .
O17 Mn1 O6 94.5(6) . .
O16 Mn1 O14 106.2(5) . .
O13 Mn1 O14 77.6(5) . .
O17 Mn1 O14 92.7(6) . .
O6 Mn1 O14 159.9(5) . .
O16 Mn1 O5 160.7(6) . .
O13 Mn1 O5 103.5(5) . .
O17 Mn1 O5 86.5(6) . .
O6 Mn1 O5 76.5(5) . .
O14 Mn1 O5 85.3(5) . .
O10 Mn2 O7 96.3(7) . .
O10 Mn2 O3 98.2(6) . .
O7 Mn2 O3 97.3(6) . .
O10 Mn2 O2 161.7(7) . .
O7 Mn2 O2 101.8(7) . .
O3 Mn2 O2 76.5(5) . .
O10 Mn2 O11 76.4(7) . .
O7 Mn2 O11 161.3(5) . .
O3 Mn2 O11 100.7(6) . .
O2 Mn2 O11 87.3(7) . .
O10 Mn2 O8 98.0(5) . .
O7 Mn2 O8 75.7(5) . .
O3 Mn2 O8 162.9(6) . .
O2 Mn2 O8 89.6(5) . .
O11 Mn2 O8 88.2(6) . .
O2 C1 O1 129(2) . .
O2 C1 C2 114.9(19) . .
O1 C1 C2 116.0(17) . .
O3 C2 N1 124.0(18) . .
O3 C2 C1 119.6(16) . .
N1 C2 C1 116.3(18) . .
N1 C3 C4 118.3(10) . .
N1 C3 C8 121.7(10) . .
C4 C3 C8 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C9 123.1(12) . .
C5 C4 C9 116.8(12) . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C6 C7 C8 120.0 . .
C7 C8 C3 120.0 . .
C7 C8 C10 115.3(15) . .
C3 C8 C10 124.7(15) . .
C4 C9 C12 106.8(18) . .
C8 C10 C11 110(3) . .
O5 C13 O4 123.6(18) . .
O5 C13 C14 120.1(17) . .
O4 C13 C14 116.2(16) . .
O6 C14 N2 127.5(18) . .
O6 C14 C13 119.2(16) . .
N2 C14 C13 113.2(17) . .
C16 C15 C20 120.0 . .
C16 C15 N2 119.1(12) . .
C20 C15 N2 120.9(12) . .
C15 C16 C17 120.0 . .
C15 C16 C23 122.9(14) . .
C17 C16 C23 116.8(14) . .
C18 C17 C16 120.0 . .
C19 C18 C17 120.0 . .
C20 C19 C18 120.0 . .
C19 C20 C15 120.0 . .
C19 C20 C21 118.2(13) . .
C15 C20 C21 121.0(13) . .
C20 C21 C22 113(2) . .
C16 C23 C23B 101.1(18) . .
O7 C24 N3 128.9(18) . .
O7 C24 C197 123(2) . .
N3 C24 C197 107.8(16) . .
C25 C30 C29 120.0 . .
C25 C30 N3 120.6(12) . .
C29 C30 N3 119.4(12) . .
C26 C25 C30 120.0 . .
C26 C25 C33 120.8(15) . .
C30 C25 C33 119.1(16) . .
C25 C26 C27 120.0 . .
C28 C27 C26 120.0 . .
C27 C28 C29 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 C31 118.2(13) . .
C30 C29 C31 121.1(13) . .
C32 C31 C29 115(3) . .
C34 C33 C25 110(3) . .
O11 C36 O12 126(2) . .
O11 C36 C37 123(2) . .
O12 C36 C37 112(2) . .
O10 C37 N4 123(2) . .
O10 C37 C36 116(2) . .
N4 C37 C36 120(2) . .
N4 C38 C39 115.7(16) . .
N4 C38 C43 123.9(16) . .
C39 C38 C43 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C45 118(2) . .
C40 C39 C45 122(2) . .
C41 C40 C39 120.0 . .
C42 C41 C40 120.0 . .
C41 C42 C43 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 C44 118.0(16) . .
C38 C43 C44 122.0(16) . .
C43 C44 C46 122(3) . .
C39 C45 C47 116(2) . .
O14 C48 O15 123.1(16) . .
O14 C48 C49 119.7(18) . .
O15 C48 C49 117.1(18) . .
O13 C49 N5 126.6(16) . .
O13 C49 C48 119.0(18) . .
N5 C49 C48 114.3(16) . .
C51 C50 C55 120.0 . .
C51 C50 N5 117.0(11) . .
C55 C50 N5 123.0(11) . .
C50 C51 C52 120.0 . .
C50 C51 C56 120.8(13) . .
C52 C51 C56 119.2(13) . .
C53 C52 C51 120.0 . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C54 C55 C50 120.0 . .
C54 C55 C58 121.4(12) . .
C50 C55 C58 118.5(12) . .
C51 C56 C57 123(2) . .
C55 C58 C59 110(2) . .
O17 C60 O18 122(2) . .
O17 C60 C61 118.5(19) . .
O18 C60 C61 119.3(18) . .
O16 C61 N6 126(2) . .
O16 C61 C60 119.0(18) . .
N6 C61 C60 114.5(19) . .
C63 C62 C67 120.0 . .
C63 C62 N6 122.7(15) . .
C67 C62 N6 117.3(15) . .
C62 C63 C64 120.0 . .
C62 C63 C69 123.5(19) . .
C64 C63 C69 116.3(19) . .
C65 C64 C63 120.0 . .
C64 C65 C66 120.0 . .
C67 C66 C65 120.0 . .
C66 C67 C62 120.0 . .
C66 C67 C68 112.3(17) . .
C62 C67 C68 127.2(17) . .
C67 C68 C70 113(2) . .
C63 C69 C71 102(3) . .
C2 N1 C3 122.0(16) . .
C2 N1 Cu1 108.6(13) . .
C3 N1 Cu1 129.4(12) . .
C14 N2 C15 122.1(16) . .
C14 N2 Cu1 112.6(13) . .
C15 N2 Cu1 125.1(13) . .
C24 N3 C30 116.1(16) . .
C24 N3 Cu3 115.0(12) . 4_655
C30 N3 Cu3 128.7(14) . 4_655
C38 N4 C37 119.3(19) . .
C38 N4 Cu2 133.1(15) . 2_574
C37 N4 Cu2 106.8(16) . 2_574
C49 N5 C50 118.2(14) . .
C49 N5 Cu3 112.5(12) . .
C50 N5 Cu3 129.3(13) . .
C61 N6 C62 118.2(18) . .
C61 N6 Cu2 110.8(16) . .
C62 N6 Cu2 130.9(13) . .
C1 O1 Cu1 112.4(13) . .
C1 O2 Mn2 115.8(14) . .
C2 O3 Mn2 111.9(12) . .
C13 O4 Cu1 113.0(12) . .
C13 O5 Mn1 111.5(13) . .
C14 O6 Mn1 111.3(12) . .
C24 O7 Mn2 114.3(13) . .
C197 O8 Mn2 114.9(11) . .
C197 O9 Cu3 108.4(12) . 4_655
C37 O10 Mn2 110.9(16) . .
C36 O11 Mn2 108.5(17) . .
C36 O12 Cu2 112.7(15) . 2_574
C49 O13 Mn1 111.3(12) . .
C48 O14 Mn1 109.3(11) . .
C48 O15 Cu3 111.2(11) . .
C61 O16 Mn1 113.3(14) . .
C60 O17 Mn1 111.4(14) . .
C60 O18 Cu2 108.1(15) . .
O21 Mn3 O26 167.0(7) . .
O21 Mn3 O24 99.0(7) . .
O26 Mn3 O24 93.5(7) . .
O21 Mn3 O20 77.8(7) . .
O26 Mn3 O20 89.1(7) . .
O24 Mn3 O20 163.8(10) . .
O21 Mn3 O25 101.3(9) . .
O26 Mn3 O25 80.3(7) . .
O24 Mn3 O25 98.7(8) . .
O20 Mn3 O25 97.5(9) . .
O21 Mn3 O23 99.2(9) . .
O26 Mn3 O23 80.2(7) . .
O24 Mn3 O23 76.3(8) . .
O20 Mn3 O23 88.5(9) . .
O25 Mn3 O23 159.4(6) . .
O34 Mn4 O31 98.4(6) . .
O34 Mn4 O29 100.2(9) . .
O31 Mn4 O29 161.3(9) . .
O34 Mn4 O32 161.9(6) . .
O31 Mn4 O32 77.9(6) . .
O29 Mn4 O32 84.1(9) . .
O34 Mn4 O30 102.2(9) . .
O31 Mn4 O30 99.9(6) . .
O29 Mn4 O30 77.0(7) . .
O32 Mn4 O30 95.9(9) . .
O34 Mn4 O35 78.5(6) . .
O31 Mn4 O35 96.9(5) . .
O29 Mn4 O35 86.0(6) . .
O32 Mn4 O35 84.3(6) . .
O30 Mn4 O35 162.8(6) . .
N7 Cu4 O19 83.7(7) . .
N7 Cu4 O33 94.3(7) . 2_674
O19 Cu4 O33 178.0(7) . 2_674
N7 Cu4 N11 162.6(9) . 2_674
O19 Cu4 N11 97.4(7) . 2_674
O33 Cu4 N11 84.6(8) 2_674 2_674
N9 Cu5 O28 92.6(9) . .
N9 Cu5 N10 174.8(10) . .
O28 Cu5 N10 85.4(8) . .
N9 Cu5 O27 85.5(8) . .
O28 Cu5 O27 166.7(10) . .
N10 Cu5 O27 97.6(7) . .
N12 Cu6 O36 82.6(7) . .
N12 Cu6 N8 161.5(9) . 3_567
O36 Cu6 N8 95.5(7) . 3_567
N12 Cu6 O22 97.3(9) . 3_567
O36 Cu6 O22 176.2(8) . 3_567
N8 Cu6 O22 83.4(9) 3_567 3_567
N12 Cu6 O44 101.1(8) . .
O36 Cu6 O44 90.8(6) . .
N8 Cu6 O44 97.3(8) 3_567 .
O22 Cu6 O44 93.0(7) 3_567 .
O19 C72 O20 119.9(19) . .
O19 C72 C73 124(2) . .
O20 C72 C73 116(3) . .
O21 C73 N7 127.5(19) . .
O21 C73 C72 121(2) . .
N7 C73 C72 111(2) . .
C75 C74 C77 120.0 . .
C75 C74 C81 120.3(12) . .
C77 C74 C81 119.7(13) . .
C79 C75 C74 120.0 . .
C79 C75 N7 118.4(14) . .
C74 C75 N7 121.6(14) . .
C75 C79 C78 120.0 . .
C75 C79 C80 122.8(12) . .
C78 C79 C80 117.1(13) . .
C76 C78 C79 120.0 . .
C77 C76 C78 120.0 . .
C76 C77 C74 120.0 . .
C83 C80 C79 105.9(18) . .
C82 C81 C74 107.5(18) . .
O22 C84 O23 123(3) . .
O22 C84 C85 121(3) . .
O23 C84 C85 116(3) . .
O24 C85 N8 119(2) . .
O24 C85 C84 125(3) . .
N8 C85 C84 116(2) . .
C93 C86 C92 116(3) . .
N8 C87 C88 126.1(15) . .
N8 C87 C92 113.8(15) . .
C88 C87 C92 120.0 . .
C87 C88 C89 120.0 . .
C87 C88 C94 117.7(15) . .
C89 C88 C94 122.2(15) . .
C88 C89 C90 120.0 . .
C91 C90 C89 120.0 . .
C92 C91 C90 120.0 . .
C91 C92 C87 120.0 . .
C91 C92 C86 114.6(16) . .
C87 C92 C86 125.1(17) . .
C95 C94 C88 119(3) . .
O27 C96 O26 122.5(19) . .
O27 C96 C97 114(2) . .
O26 C96 C97 123(2) . .
O25 C97 N9 127(2) . .
O25 C97 C96 118(2) . .
N9 C97 C96 114(2) . .
C99 C98 C103 120.0 . .
C99 C98 N9 116.5(13) . .
C103 C98 N9 122.8(14) . .
C98 C99 C100 120.0 . .
C98 C99 C105 119.7(11) . .
C100 C99 C105 120.3(11) . .
C101 C100 C99 120.0 . .
C100 C101 C102 120.0 . .
C101 C102 C103 120.0 . .
C102 C103 C98 120.0 . .
C102 C103 C104 123(2) . .
C98 C103 C104 116(2) . .
C106 C104 C103 107(2) . .
C99 C105 C107 113(2) . .
O29 C108 O28 123(2) . .
O29 C108 C109 121(2) . .
O28 C108 C109 114(2) . .
O30 C109 N10 129(2) . .
O30 C109 C108 118(2) . .
N10 C109 C108 113(2) . .
C111 C110 N10 122(2) . .
C111 C110 C115 118(2) . .
N10 C110 C115 118(2) . .
C112 C111 C110 118(3) . .
C112 C111 C116 128(3) . .
C110 C111 C116 115(3) . .
C111 C112 C113 117(3) . .
C114 C113 C112 128(3) . .
C113 C114 C115 113(4) . .
C114 C115 C110 125(3) . .
C114 C115 C117 121(3) . .
C110 C115 C117 114(2) . .
C111 C116 C119 123(3) . .
C115 C117 C118 123(3) . .
O32 C120 O33 121.8(18) . .
O32 C120 C121 120(2) . .
O33 C120 C121 118(2) . .
N11 C121 O31 125.0(17) . .
N11 C121 C120 116(2) . .
O31 C121 C120 119(2) . .
C123 C122 C127 120.0 . .
C123 C122 N11 118.8(12) . .
C127 C122 N11 121.0(12) . .
C124 C123 C122 120.0 . .
C124 C123 C129 118.8(12) . .
C122 C123 C129 121.0(12) . .
C123 C124 C125 120.0 . .
C126 C125 C124 120.0 . .
C125 C126 C127 120.0 . .
C126 C127 C122 120.0 . .
C126 C127 C128 116.5(14) . .
C122 C127 C128 123.5(14) . .
C127 C128 C131 116(3) . .
C123 C129 C130 128(3) . .
O35 C132 O36 124.7(18) . .
O35 C132 C133 116(2) . .
O36 C132 C133 119(2) . .
O34 C133 N12 125.9(18) . .
O34 C133 C132 127(2) . .
N12 C133 C132 106.9(19) . .
C135 C134 C139 120.0 . .
C135 C134 N12 118.5(9) . .
C139 C134 N12 121.5(9) . .
C136 C135 C134 120.0 . .
C136 C135 C140 109.1(12) . .
C134 C135 C140 129.9(11) . .
C135 C136 C137 120.0 . .
C138 C137 C136 120.0 . .
C137 C138 C139 120.0 . .
C138 C139 C134 120.0 . .
C138 C139 C141 114.8(15) . .
C134 C139 C141 113.8(14) . .
C135 C140 C142 109(2) . .
C143 C141 C139 115(3) . .
N13 C148 C149 114.2(19) . .
N13 C148 C150 113.1(17) . .
C149 C148 C150 115.5(19) . .
C151 C150 C155 120.0 . .
C151 C150 C148 118.4(12) . .
C155 C150 C148 121.6(12) . .
C150 C151 C152 120.0 . .
C153 C152 C151 120.0 . .
C152 C153 C154 120.0 . .
C153 C154 C155 120.0 . .
C154 C155 C150 120.0 . .
N14 C159 C160 115.4(10) . .
N14 C159 C166 102.6(16) . .
C160 C159 C166 98.8(11) . .
C161 C160 C165 120.0 . .
C161 C160 C159 119.4(10) . .
C165 C160 C159 120.6(9) . .
C160 C161 C162 120.0 . .
C163 C162 C161 120.0 . .
C164 C163 C162 120.0 . .
C163 C164 C165 120.0 . .
C164 C165 C160 120.0 . .
O9 C197 O8 123.6(17) . .
O9 C197 C24 124.9(19) . .
O8 C197 C24 111.4(16) . .
C198 N15 C199 112.3(14) . .
C198 N15 C200 112.4(15) . .
C199 N15 C200 104.84 . .
C198 N15 C201 110.3(16) . .
C199 N15 C201 116.79 . .
C200 N15 C201 99.53 . .
C202 C201 C208 106(2) . .
C202 C201 N15 118.83 . .
C208 C201 N15 105.2(18) . .
C207 C202 C203 120.01 . .
C207 C202 C201 126.25 . .
C203 C202 C201 113.70 . .
C202 C203 C204 119.97 . .
C205 C204 C203 119.97 . .
C206 C205 C204 120.13 . .
C207 C206 C205 119.99 . .
C206 C207 C202 120.02 . .
C211 C210 C219 110.2(19) . .
C211 C210 N16 119(2) . .
C219 C210 N16 110.3(17) . .
C212 C211 C216 120.0 . .
C212 C211 C210 120(2) . .
C216 C211 C210 119(2) . .
C213 C212 C211 120.0 . .
C214 C213 C212 120.0 . .
C213 C214 C215 120.0 . .
C216 C215 C214 120.0 . .
C215 C216 C211 120.0 . .
C73 N7 C75 119.8(18) . .
C73 N7 Cu4 112.3(14) . .
C75 N7 Cu4 127.7(14) . .
C87 N8 C85 122(2) . .
C87 N8 Cu6 129.6(16) . 3_467
C85 N8 Cu6 108.1(17) . 3_467
C97 N9 C98 122.7(17) . .
C97 N9 Cu5 111.8(14) . .
C98 N9 Cu5 125.4(17) . .
C109 N10 C110 120(2) . .
C109 N10 Cu5 113.7(15) . .
C110 N10 Cu5 126.5(16) . .
C121 N11 C122 120.8(18) . .
C121 N11 Cu4 112.0(14) . 2_675
C122 N11 Cu4 127.1(15) . 2_675
C133 N12 C134 112.5(17) . .
C133 N12 Cu6 117.5(12) . .
C134 N12 Cu6 128.6(15) . .
C147 N13 C148 112.2(16) . .
C147 N13 C145 106.7(17) . .
C148 N13 C145 118.2(17) . .
C147 N13 C146 98.6(16) . .
C148 N13 C146 110.8(15) . .
C145 N13 C146 108.5(16) . .
C156 N14 C159 92.82 . .
C156 N14 C157 111.25 . .
C159 N14 C157 96.73 . .
C156 N14 C158 99.97 . .
C159 N14 C158 145.15 . .
C157 N14 C158 108.28 . .
C209 N16 C217 115(3) . .
C209 N16 C218 109(2) . .
C217 N16 C218 106.9(18) . .
C209 N16 C210 107.2(17) . .
C217 N16 C210 109(2) . .
C218 N16 C210 109(3) . .
C72 O19 Cu4 108.0(14) . .
C72 O20 Mn3 110.8(14) . .
C73 O21 Mn3 112.1(14) . .
C84 O22 Cu6 112.0(18) . 3_467
C84 O23 Mn3 109.7(18) . .
C85 O24 Mn3 108.2(17) . .
C97 O25 Mn3 111.1(16) . .
C96 O26 Mn3 107.2(13) . .
C96 O27 Cu5 113.2(14) . .
C108 O28 Cu5 113.4(14) . .
C108 O29 Mn4 111.7(16) . .
C109 O30 Mn4 110.7(15) . .
C121 O31 Mn4 110.2(13) . .
C120 O32 Mn4 110.0(15) . .
C120 O33 Cu4 109.0(13) . 2_675
C133 O34 Mn4 106.8(14) . .
C132 O35 Mn4 107.9(12) . .
C132 O36 Cu6 112.3(12) . .
S2 O42 Cu2 113.3(11) . .
S1 O44 Cu6 124.0(10) . .
O44 S1 C191 109.8(14) . .
O44 S1 C192 108.8(13) . .
C191 S1 C192 97.6(16) . .
O42 S2 C184 107.5(17) . .
O42 S2 C183 109.5(14) . .
C184 S2 C183 99.7(14) . .
O45 S3 C195 114.6(14) . .
O45 S3 C196 104.9(12) . .
C195 S3 C196 97.1(14) . .
O41 S4 C187 108.5(14) . .
O41 S4 C188 106.3(11) . .
C187 S4 C188 94.1(16) . .
C194 S5 O43 92.9(18) . .
C194 S5 C193 113(2) . .
O43 S5 C193 106(2) . .
O40 S6 C189 100.5(17) . .
O40 S6 C190 99.8(19) . .
C189 S6 C190 96(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.920(13) .
Cu1 O4 1.923(12) .
Cu1 N2 1.937(17) .
Cu1 N1 1.955(16) .
Cu2 O12 1.908(14) 2_575
Cu2 N4 1.915(18) 2_575
Cu2 N6 1.94(2) .
Cu2 O18 1.971(17) .
Cu2 O42 2.32(2) .
Cu3 N3 1.927(15) 4_645
Cu3 N5 1.937(14) .
Cu3 O15 1.961(14) .
Cu3 O9 1.971(12) 4_645
Mn1 O16 2.117(14) .
Mn1 O13 2.147(15) .
Mn1 O17 2.152(15) .
Mn1 O6 2.194(14) .
Mn1 O14 2.200(15) .
Mn1 O5 2.220(15) .
Mn2 O10 2.077(18) .
Mn2 O7 2.127(17) .
Mn2 O3 2.134(12) .
Mn2 O2 2.148(17) .
Mn2 O11 2.181(18) .
Mn2 O8 2.185(13) .
C1 O2 1.24(2) .
C1 O1 1.28(3) .
C1 C2 1.49(3) .
C2 O3 1.29(3) .
C2 N1 1.35(3) .
C3 N1 1.363(18) .
C3 C4 1.3900 .
C3 C8 1.3900 .
C4 C5 1.3900 .
C4 C9 1.62(2) .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C10 1.57(2) .
C9 C12 1.64(3) .
C10 C11 1.61(3) .
C13 O5 1.22(2) .
C13 O4 1.27(2) .
C13 C14 1.51(3) .
C14 O6 1.25(2) .
C14 N2 1.32(3) .
C15 C16 1.3900 .
C15 C20 1.3900 .
C15 N2 1.433(19) .
C16 C17 1.3900 .
C16 C23 1.57(2) .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.49(3) .
C21 C22 1.55(3) .
C23 C23B 1.61(3) .
C24 O7 1.22(3) .
C24 N3 1.33(3) .
C24 C197 1.48(3) .
C30 C25 1.3900 .
C30 C29 1.3900 .
C30 N3 1.502(19) .
C25 C26 1.3900 .
C25 C33 1.59(2) .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C31 1.58(4) .
C31 C32 1.49(5) .
C33 C34 1.56(3) .
C36 O11 1.21(3) .
C36 O12 1.36(3) .
C36 C37 1.40(4) .
C37 O10 1.32(3) .
C37 N4 1.39(3) .
C38 N4 1.36(2) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 C45 1.52(2) .
C40 C41 1.3900 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.57(2) .
C44 C46 1.57(3) .
C45 C47 1.58(3) .
C48 O14 1.27(3) .
C48 O15 1.27(3) .
C48 C49 1.48(2) .
C49 O13 1.27(2) .
C49 N5 1.29(2) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C50 N5 1.426(19) .
C51 C52 1.3900 .
C51 C56 1.43(3) .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C58 1.52(3) .
C56 C57 1.55(2) .
C58 C59 1.56(2) .
C60 O17 1.26(2) .
C60 O18 1.30(3) .
C60 C61 1.48(3) .
C61 O16 1.23(2) .
C61 N6 1.33(3) .
C62 C63 1.3900 .
C62 C67 1.3900 .
C62 N6 1.46(2) .
C63 C64 1.3900 .
C63 C69 1.44(4) .
C64 C65 1.3900 .
C65 C66 1.3900 .
C66 C67 1.3900 .
C67 C68 1.56(2) .
C68 C70 1.57(2) .
C69 C71 1.59(3) .
N3 Cu3 1.927(15) 4_655
N4 Cu2 1.916(18) 2_574
O8 C197 1.32(2) .
O9 C197 1.21(2) .
O9 Cu3 1.972(12) 4_655
O12 Cu2 1.908(14) 2_574
Mn3 O21 2.087(18) .
Mn3 O26 2.162(16) .
Mn3 O24 2.169(19) .
Mn3 O20 2.19(2) .
Mn3 O25 2.22(2) .
Mn3 O23 2.30(2) .
Mn4 O34 2.12(2) .
Mn4 O31 2.156(16) .
Mn4 O29 2.165(18) .
Mn4 O32 2.18(2) .
Mn4 O30 2.200(18) .
Mn4 O35 2.224(15) .
Cu4 N7 1.94(2) .
Cu4 O19 1.962(15) .
Cu4 O33 1.963(16) 2_674
Cu4 N11 1.972(17) 2_674
Cu5 N9 1.887(17) .
Cu5 O28 1.891(18) .
Cu5 N10 1.909(19) .
Cu5 O27 1.929(18) .
Cu6 N12 1.89(2) .
Cu6 O36 1.943(15) .
Cu6 N8 1.95(2) 3_567
Cu6 O22 1.976(15) 3_567
Cu6 O44 2.390(18) .
C72 O19 1.20(3) .
C72 O20 1.31(3) .
C72 C73 1.45(2) .
C73 O21 1.30(2) .
C73 N7 1.31(2) .
C74 C75 1.3900 .
C74 C77 1.3900 .
C74 C81 1.576(17) .
C75 C79 1.3900 .
C75 N7 1.49(2) .
C79 C78 1.3900 .
C79 C80 1.597(16) .
C78 C76 1.3900 .
C76 C77 1.3900 .
C80 C83 1.567(19) .
C81 C82 1.562(19) .
C84 O22 1.14(3) .
C84 O23 1.27(3) .
C84 C85 1.44(2) .
C85 O24 1.30(3) .
C85 N8 1.33(3) .
C86 C93 1.57(3) .
C86 C92 1.58(2) .
C87 N8 1.30(2) .
C87 C88 1.3900 .
C87 C92 1.3900 .
C88 C89 1.3900 .
C88 C94 1.57(2) .
C89 C90 1.3900 .
C90 C91 1.3900 .
C91 C92 1.3900 .
C94 C95 1.55(3) .
C96 O27 1.30(3) .
C96 O26 1.36(3) .
C96 C97 1.48(2) .
C97 O25 1.27(3) .
C97 N9 1.37(3) .
C98 C99 1.3900 .
C98 C103 1.3900 .
C98 N9 1.43(2) .
C99 C100 1.3900 .
C99 C105 1.557(15) .
C100 C101 1.3900 .
C101 C102 1.3900 .
C102 C103 1.3900 .
C103 C104 1.590(18) .
C104 C106 1.576(19) .
C105 C107 1.57(2) .
C108 O29 1.19(3) .
C108 O28 1.33(3) .
C108 C109 1.51(4) .
C109 O30 1.22(3) .
C109 N10 1.33(3) .
C110 C111 1.40(4) .
C110 N10 1.44(3) .
C110 C115 1.46(4) .
C111 C112 1.40(4) .
C111 C116 1.51(3) .
C112 C113 1.45(6) .
C113 C114 1.31(6) .
C114 C115 1.37(4) .
C115 C117 1.52(3) .
C116 C119 1.59(3) .
C117 C118 1.59(3) .
C120 O32 1.24(3) .
C120 O33 1.31(3) .
C120 C121 1.48(2) .
C121 N11 1.27(3) .
C121 O31 1.29(3) .
C122 C123 1.3900 .
C122 C127 1.3900 .
C122 N11 1.393(19) .
C123 C124 1.3900 .
C123 C129 1.53(3) .
C124 C125 1.3900 .
C125 C126 1.3900 .
C126 C127 1.3900 .
C127 C128 1.52(3) .
C128 C131 1.61(3) .
C129 C130 1.54(3) .
C132 O35 1.27(3) .
C132 O36 1.33(3) .
C132 C133 1.46(3) .
C133 O34 1.22(3) .
C133 N12 1.41(3) .
C134 C135 1.3900 .
C134 C139 1.3900 .
C134 N12 1.559(15) .
C135 C136 1.3900 .
C135 C140 1.59(3) .
C136 C137 1.3900 .
C137 C138 1.3900 .
C138 C139 1.3900 .
C139 C141 1.629(19) .
C140 C142 1.60(3) .
C141 C143 1.56(3) .
C145 N13 1.50(3) .
C146 N13 1.53(3) .
C147 N13 1.47(3) .
C148 N13 1.49(3) .
C148 C149 1.49(4) .
C148 C150 1.54(2) .
C150 C151 1.3900 .
C150 C155 1.3900 .
C151 C152 1.3900 .
C152 C153 1.3900 .
C153 C154 1.3900 .
C154 C155 1.3900 .
C156 N14 1.4755(3) .
C157 N14 1.5008(3) .
C158 N14 1.6048(2) .
C159 N14 1.4841(3) .
C159 C160 1.568(14) .
C159 C166 1.63(2) .
C160 C161 1.3900 .
C160 C165 1.3900 .
C161 C162 1.3900 .
C162 C163 1.3900 .
C163 C164 1.3900 .
C164 C165 1.3900 .
C183 S2 1.85(2) .
C184 S2 1.82(2) .
C187 S4 1.61(3) .
C188 S4 1.77(3) .
C189 S6 1.72(4) .
C190 S6 1.80(4) .
C191 S1 1.78(3) .
C192 S1 1.83(3) .
C193 S5 1.84(4) .
C194 S5 1.36(3) .
C195 S3 1.67(3) .
C196 S3 1.77(2) .
N15 C198 1.47(2) .
N15 C199 1.6078(2) .
N15 C200 1.6103(2) .
N15 C201 1.6658(4) .
C201 C202 1.5478(3) .
C201 C208 1.55(3) .
C202 C207 1.3900(3) .
C202 C203 1.3909(3) .
C203 C204 1.3925(3) .
C204 C205 1.3886(3) .
C205 C206 1.3881(3) .
C206 C207 1.3894(3) .
C209 N16 1.46(3) .
C210 C211 1.50(2) .
C210 C219 1.55(2) .
C210 N16 1.63(3) .
C211 C212 1.3900 .
C211 C216 1.3900 .
C212 C213 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C217 N16 1.48(2) .
C218 N16 1.61(3) .
N8 Cu6 1.95(2) 3_467
N11 Cu4 1.971(17) 2_675
O22 Cu6 1.976(15) 3_467
O33 Cu4 1.963(16) 2_675
O40 S6 1.47(2) .
O41 S4 1.441(17) .
O42 S2 1.46(2) .
O43 S5 1.68(4) .
O44 S1 1.53(2) .
O45 S3 1.56(2) .
