# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_132
_database_code_depnum_ccdc_archive 'CCDC 1447617'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;

_vrf_PLAT213_132                 
;
PROBLEM: Atom C51             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: An attempt to model the t-Bu group disorder was unsuccessful.
;
_vrf_PLAT220_132                 
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.5 Ratio
RESPONSE: The probable reason is the presence of bulky t-Bu groups together 
with the well-defined methylenic groups.
;
_vrf_PLAT420_132                 
;
PROBLEM: D-H Without Acceptor       O23    --  H1     ...     Please Check
RESPONSE: This is typical for Fe-OH-Fe hydrogen atoms. Also, bulky t-Bu 
groups prevent H-bondings with the other molecules.
;
_vrf_PLAT910_132                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         12 Report
RESPONSE: Those 12 reflections were most probably affected by the beamstop and
because of that omitted.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H106.50 Cl Cu4 Fe2 N4.50 O17'
_chemical_formula_weight         1480.23

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.296(3)
_cell_length_b                   23.480(5)
_cell_length_c                   36.268(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.460(8)
_cell_angle_gamma                90
_cell_volume                     13688(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8858
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      23.73

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             6216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.735
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            102878
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14044
_reflns_number_gt                9723
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+22.0508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14044
_refine_ls_number_parameters     774
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.11637(3) 0.39267(2) 0.39603(2) 0.01427(11) Uani 1 1 d . . . . .
O4 O 0.21621(14) 0.41413(10) 0.37828(7) 0.0171(6) Uani 1 1 d . . . . .
C33 C 0.3493(2) 0.24013(17) 0.40472(10) 0.0184(8) Uani 1 1 d . . . . .
C4 C 0.0538(2) 0.40200(17) 0.47163(10) 0.0206(9) Uani 1 1 d . . . . .
H4A H 0.036142 0.430230 0.489038 0.025 Uiso 1 1 calc R U . . .
H4B H 0.062719 0.365173 0.484984 0.025 Uiso 1 1 calc R U . . .
Cu2 Cu 0.30067(3) 0.35529(2) 0.38431(2) 0.01648(11) Uani 1 1 d . . . . .
Cl1 Cl 0.39280(6) 0.40443(4) 0.42555(3) 0.0294(2) Uani 1 1 d . . . . .
O9 O 0.37207(15) 0.28738(11) 0.39460(8) 0.0244(6) Uani 1 1 d . . . . .
C38 C 0.1255(2) 0.14682(16) 0.34179(10) 0.0157(8) Uani 1 1 d . . . . .
C6 C 0.2328(3) 0.50015(18) 0.45649(13) 0.0367(12) Uani 1 1 d . . . . .
H6A H 0.279892 0.476552 0.467829 0.055 Uiso 1 1 calc R U . . .
H6B H 0.223741 0.495152 0.429292 0.055 Uiso 1 1 calc R U . . .
H6C H 0.244999 0.540252 0.462576 0.055 Uiso 1 1 calc R U . . .
Cu3 Cu 0.00603(3) 0.18135(2) 0.38639(2) 0.01359(11) Uani 1 1 d . . . . .
Fe2 Fe -0.05136(3) 0.32101(2) 0.36941(2) 0.01395(12) Uani 1 1 d . . . . .
O10 O 0.27502(14) 0.22532(11) 0.40711(7) 0.0191(6) Uani 1 1 d . . . . .
N3 N -0.00904(17) 0.14840(12) 0.44508(8) 0.0147(7) Uani 1 1 d . . . . .
C7 C 0.1691(3) 0.49071(19) 0.51403(12) 0.0370(11) Uani 1 1 d . . . . .
H7A H 0.214913 0.466197 0.525532 0.055 Uiso 1 1 calc R U . . .
H7B H 0.183372 0.530627 0.519782 0.055 Uiso 1 1 calc R U . . .
H7C H 0.118468 0.480818 0.523917 0.055 Uiso 1 1 calc R U . . .
Cu4 Cu -0.16804(3) 0.22175(2) 0.36141(2) 0.01407(11) Uani 1 1 d . . . . .
Fe1 Fe 0.16596(3) 0.25992(2) 0.38287(2) 0.01316(12) Uani 1 1 d . . . . .
O11 O 0.15458(15) 0.19626(11) 0.34278(7) 0.0212(6) Uani 1 1 d . . . . .
O6 O -0.06935(14) 0.24653(10) 0.39938(6) 0.0142(5) Uani 1 1 d . . . . .
C8 C 0.0835(3) 0.51976(18) 0.45343(13) 0.0355(11) Uani 1 1 d . . . . .
H8A H 0.095940 0.559565 0.460317 0.053 Uiso 1 1 calc R U . . .
H8B H 0.077001 0.515687 0.426213 0.053 Uiso 1 1 calc R U . . .
H8C H 0.031861 0.508327 0.461919 0.053 Uiso 1 1 calc R U . . .
C24 C -0.0519(2) 0.07232(18) 0.48741(10) 0.0264(10) Uani 1 1 d . . . . .
H24A H -0.065330 0.031771 0.488746 0.040 Uiso 1 1 calc R U . . .
H24B H -0.004133 0.081384 0.506671 0.040 Uiso 1 1 calc R U . . .
H24C H -0.099922 0.095150 0.491519 0.040 Uiso 1 1 calc R U . . .
O12 O 0.06723(14) 0.13032(11) 0.35832(7) 0.0192(6) Uani 1 1 d . . . . .
C43 C -0.2275(2) 0.32403(17) 0.38924(11) 0.0221(9) Uani 1 1 d . . . . .
C27 C -0.1788(2) 0.29395(16) 0.29920(10) 0.0210(9) Uani 1 1 d . . . . .
H27A H -0.160559 0.318973 0.280109 0.025 Uiso 1 1 calc R U . . .
H27B H -0.222276 0.314135 0.310219 0.025 Uiso 1 1 calc R U . . .
O5 O 0.10529(14) 0.21370(10) 0.41507(6) 0.0143(5) Uani 1 1 d . . . . .
N1 N 0.13306(18) 0.42092(13) 0.46054(8) 0.0179(7) Uani 1 1 d . . . . .
C30 C -0.3474(2) 0.15900(19) 0.34242(12) 0.0322(11) Uani 1 1 d . . . . .
H30A H -0.407414 0.153993 0.341438 0.048 Uiso 1 1 calc R U . . .
H30B H -0.320176 0.121648 0.344191 0.048 Uiso 1 1 calc R U . . .
H30C H -0.324890 0.181925 0.364334 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1381(2) 0.17586(16) 0.44445(10) 0.0185(8) Uani 1 1 d . . . . .
H17A H 0.187806 0.192964 0.459854 0.022 Uiso 1 1 calc R U . . .
H17B H 0.154881 0.139603 0.433910 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1543(2) 0.48211(17) 0.47178(11) 0.0249(9) Uani 1 1 d . . . . .
C31 C -0.3733(2) 0.24825(19) 0.30541(12) 0.0355(11) Uani 1 1 d . . . . .
H31A H -0.433459 0.243431 0.303912 0.053 Uiso 1 1 calc R U . . .
H31B H -0.351129 0.269769 0.328015 0.053 Uiso 1 1 calc R U . . .
H31C H -0.361931 0.269018 0.283355 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0714(2) 0.16473(16) 0.46847(10) 0.0173(8) Uani 1 1 d . . . . .
H18A H 0.090040 0.133767 0.486436 0.021 Uiso 1 1 calc R U . . .
H18B H 0.063283 0.199443 0.482938 0.021 Uiso 1 1 calc R U . . .
N4 N -0.23730(17) 0.19653(13) 0.30924(8) 0.0176(7) Uani 1 1 d . . . . .
C32 C -0.3696(2) 0.1557(2) 0.27210(12) 0.0346(11) Uani 1 1 d . . . . .
H32A H -0.429734 0.151980 0.271560 0.052 Uiso 1 1 calc R U . . .
H32B H -0.359358 0.175839 0.249636 0.052 Uiso 1 1 calc R U . . .
H32C H -0.344391 0.117748 0.272847 0.052 Uiso 1 1 calc R U . . .
C20 C -0.0757(2) 0.18708(15) 0.45356(10) 0.0162(8) Uani 1 1 d . . . . .
H20A H -0.073669 0.188690 0.480975 0.019 Uiso 1 1 calc R U . . .
H20B H -0.130449 0.171326 0.442335 0.019 Uiso 1 1 calc R U . . .
C29 C -0.3313(2) 0.18936(17) 0.30690(11) 0.0233(9) Uani 1 1 d . . . . .
C52 C -0.1307(3) 0.47487(18) 0.29248(12) 0.0339(11) Uani 1 1 d . . . . .
H52A H -0.155328 0.509213 0.279870 0.051 Uiso 1 1 calc R U . . .
H52B H -0.111437 0.449627 0.274138 0.051 Uiso 1 1 calc R U . . .
H52C H -0.172465 0.455078 0.304315 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0676(2) 0.24661(16) 0.43898(10) 0.0178(8) Uani 1 1 d . . . . .
H19A H -0.113854 0.270372 0.445004 0.021 Uiso 1 1 calc R U . . .
H19B H -0.014708 0.263593 0.451486 0.021 Uiso 1 1 calc R U . . .
C48 C -0.0166(2) 0.43971(16) 0.34266(10) 0.0184(8) Uani 1 1 d . . . . .
C50 C -0.0879(4) 0.5283(3) 0.35183(17) 0.097(3) Uani 1 1 d . . . . .
H50A H -0.040441 0.538852 0.370860 0.146 Uiso 1 1 calc R U . . .
H50B H -0.114266 0.562799 0.340187 0.146 Uiso 1 1 calc R U . . .
H50C H -0.128305 0.506826 0.363548 0.146 Uiso 1 1 calc R U . . .
O13 O -0.24406(14) 0.27226(11) 0.38071(7) 0.0201(6) Uani 1 1 d . . . . .
C49 C -0.0577(3) 0.49140(17) 0.32201(12) 0.0291(10) Uani 1 1 d . . . . .
C51 C 0.0068(3) 0.5241(3) 0.30426(19) 0.093(3) Uani 1 1 d . . . . .
H51A H 0.053687 0.534549 0.323625 0.139 Uiso 1 1 calc R U . . .
H51B H 0.026767 0.500073 0.285491 0.139 Uiso 1 1 calc R U . . .
H51C H -0.018624 0.558675 0.292285 0.139 Uiso 1 1 calc R U . . .
O14 O -0.16070(14) 0.34896(10) 0.38602(7) 0.0208(6) Uani 1 1 d . . . . .
O2 O 0.01422(14) 0.36019(10) 0.41123(7) 0.0162(6) Uani 1 1 d . . . . .
C21 C -0.0304(2) 0.08591(16) 0.44865(10) 0.0178(8) Uani 1 1 d . . . . .
C44A C -0.2892(10) 0.3570(7) 0.4107(4) 0.024(3) Uani 0.553(11) 1 d D . P A 1
C45A C -0.2610(5) 0.3498(5) 0.4526(2) 0.046(3) Uani 0.553(11) 1 d D . P A 1
H45A H -0.262546 0.309325 0.459082 0.069 Uiso 0.553(11) 1 calc R U P A 1
H45B H -0.204115 0.364175 0.459461 0.069 Uiso 0.553(11) 1 calc R U P A 1
H45C H -0.298259 0.371162 0.466132 0.069 Uiso 0.553(11) 1 calc R U P A 1
C46A C -0.3776(7) 0.3347(5) 0.3960(3) 0.046(4) Uani 0.553(11) 1 d D U P A 1
H46A H -0.381025 0.294278 0.402345 0.069 Uiso 0.553(11) 1 calc R U P A 1
H46B H -0.418214 0.356339 0.407413 0.069 Uiso 0.553(11) 1 calc R U P A 1
H46C H -0.389604 0.339199 0.368744 0.069 Uiso 0.553(11) 1 calc R U P A 1
C47A C -0.2872(7) 0.4195(4) 0.4001(3) 0.050(4) Uani 0.553(11) 1 d D . P A 1
H47A H -0.305403 0.423668 0.373159 0.075 Uiso 0.553(11) 1 calc R U P A 1
H47B H -0.324485 0.441088 0.413563 0.075 Uiso 0.553(11) 1 calc R U P A 1
H47C H -0.230341 0.434101 0.406892 0.075 Uiso 0.553(11) 1 calc R U P A 1
C44B C -0.3006(13) 0.3603(8) 0.3968(5) 0.033(5) Uani 0.447(11) 1 d D . P A 2
C45B C -0.2677(8) 0.3994(8) 0.4294(5) 0.100(10) Uani 0.447(11) 1 d D . P A 2
H45D H -0.312968 0.423587 0.435160 0.150 Uiso 0.447(11) 1 calc R U P A 2
H45E H -0.245626 0.376468 0.451344 0.150 Uiso 0.447(11) 1 calc R U P A 2
H45F H -0.223293 0.423477 0.422615 0.150 Uiso 0.447(11) 1 calc R U P A 2
C46B C -0.3716(7) 0.3239(5) 0.4082(3) 0.021(3) Uani 0.447(11) 1 d D U P A 2
H46D H -0.393757 0.298271 0.387590 0.031 Uiso 0.447(11) 1 calc R U P A 2
H46E H -0.349913 0.301304 0.430395 0.031 Uiso 0.447(11) 1 calc R U P A 2
H46F H -0.416044 0.348917 0.413772 0.031 Uiso 0.447(11) 1 calc R U P A 2
C47B C -0.3297(8) 0.3986(6) 0.3631(5) 0.081(7) Uani 0.447(11) 1 d D . P A 2
H47D H -0.351483 0.374983 0.341422 0.122 Uiso 0.447(11) 1 calc R U P A 2
H47E H -0.373605 0.424073 0.368786 0.122 Uiso 0.447(11) 1 calc R U P A 2
H47F H -0.282734 0.421224 0.357564 0.122 Uiso 0.447(11) 1 calc R U P A 2
C3 C -0.0142(2) 0.39523(17) 0.43832(10) 0.0205(9) Uani 1 1 d . . . . .
H3A H -0.063786 0.377818 0.446269 0.025 Uiso 1 1 calc R U . . .
H3B H -0.030234 0.433041 0.427377 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1607(2) 0.10274(16) 0.31768(10) 0.0198(9) Uani 1 1 d . . . . .
C2 C 0.2012(2) 0.38048(17) 0.47429(11) 0.0217(9) Uani 1 1 d . . . . .
H2A H 0.205637 0.376597 0.501730 0.026 Uiso 1 1 calc R U . . .
H2B H 0.254373 0.396437 0.469100 0.026 Uiso 1 1 calc R U . . .
O3 O 0.22661(14) 0.30424(10) 0.35033(6) 0.0165(6) Uani 1 1 d . . . . .
C22 C 0.0435(2) 0.04984(17) 0.44116(12) 0.0285(10) Uani 1 1 d . . . . .
H22A H 0.030364 0.009373 0.443388 0.043 Uiso 1 1 calc R U . . .
H22B H 0.054478 0.057601 0.415878 0.043 Uiso 1 1 calc R U . . .
H22C H 0.092759 0.059467 0.459420 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1887(2) 0.32223(16) 0.45670(10) 0.0200(9) Uani 1 1 d . . . . .
H1A H 0.236531 0.297535 0.466581 0.024 Uiso 1 1 calc R U . . .
H1B H 0.137783 0.304727 0.463288 0.024 Uiso 1 1 calc R U . . .
N2 N 0.30427(18) 0.39855(13) 0.31815(9) 0.0207(7) Uani 1 1 d . . . . .
C42 C 0.0950(2) 0.09264(19) 0.28286(11) 0.0330(11) Uani 1 1 d . . . . .
H42A H 0.084793 0.128252 0.268765 0.050 Uiso 1 1 calc R U . . .
H42B H 0.115116 0.063615 0.267085 0.050 Uiso 1 1 calc R U . . .
H42C H 0.043195 0.079585 0.290480 0.050 Uiso 1 1 calc R U . . .
O1 O 0.18128(13) 0.32618(10) 0.41709(6) 0.0135(5) Uani 1 1 d . . . . .
C34 C 0.4175(2) 0.19575(17) 0.41628(11) 0.0210(9) Uani 1 1 d . . . . .
C41 C 0.1767(3) 0.04734(17) 0.33964(13) 0.0349(11) Uani 1 1 d . . . . .
H41A H 0.199296 0.018853 0.324288 0.052 Uiso 1 1 calc R U . . .
H41B H 0.216673 0.054228 0.362493 0.052 Uiso 1 1 calc R U . . .
H41C H 0.124335 0.033321 0.346239 0.052 Uiso 1 1 calc R U . . .
O8 O -0.11135(14) 0.28114(10) 0.32701(6) 0.0163(6) Uani 1 1 d . . . . .
C40 C 0.2407(2) 0.12509(17) 0.30598(11) 0.0243(9) Uani 1 1 d . . . . .
H40A H 0.228925 0.160638 0.291945 0.037 Uiso 1 1 calc R U . . .
H40B H 0.282208 0.132211 0.328293 0.037 Uiso 1 1 calc R U . . .
H40C H 0.262278 0.096751 0.290188 0.037 Uiso 1 1 calc R U . . .
C28 C -0.2133(2) 0.23858(16) 0.28132(10) 0.0210(9) Uani 1 1 d . . . . .
H28A H -0.262893 0.247120 0.262424 0.025 Uiso 1 1 calc R U . . .
H28B H -0.171069 0.220915 0.268210 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1946(2) 0.32449(18) 0.31477(11) 0.0267(10) Uani 1 1 d . . . . .
H9A H 0.150235 0.352659 0.316652 0.032 Uiso 1 1 calc R U . . .
H9B H 0.169370 0.292503 0.299057 0.032 Uiso 1 1 calc R U . . .
C26 C -0.1977(2) 0.14034(16) 0.30317(10) 0.0203(9) Uani 1 1 d . . . . .
H26A H -0.205817 0.131689 0.276099 0.024 Uiso 1 1 calc R U . . .
H26B H -0.224598 0.109803 0.315742 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2617(2) 0.35215(17) 0.29629(11) 0.0239(9) Uani 1 1 d . . . . .
H10A H 0.303004 0.322873 0.292278 0.029 Uiso 1 1 calc R U . . .
H10B H 0.236077 0.366935 0.271491 0.029 Uiso 1 1 calc R U . . .
C25 C -0.1059(2) 0.14191(16) 0.31855(10) 0.0177(8) Uani 1 1 d . . . . .
H25A H -0.081099 0.103632 0.317146 0.021 Uiso 1 1 calc R U . . .
H25B H -0.077057 0.168802 0.303990 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2464(2) 0.44727(17) 0.31894(11) 0.0245(9) Uani 1 1 d . . . . .
H12A H 0.191790 0.437480 0.304006 0.029 Uiso 1 1 calc R U . . .
H12B H 0.268473 0.480773 0.307188 0.029 Uiso 1 1 calc R U . . .
O7 O -0.09774(14) 0.15996(10) 0.35628(6) 0.0143(5) Uani 1 1 d . . . . .
C11 C 0.2344(2) 0.46269(16) 0.35823(11) 0.0230(9) Uani 1 1 d . . . . .
H11A H 0.285699 0.480936 0.371484 0.028 Uiso 1 1 calc R U . . .
H11B H 0.188379 0.490462 0.357068 0.028 Uiso 1 1 calc R U . . .
O23 O 0.05355(14) 0.28849(10) 0.35710(6) 0.0159(6) Uani 1 1 d . . . . .
H1 H 0.041000 0.273100 0.333100 0.024 Uiso 1 1 d . U . . .
C13 C 0.3860(2) 0.41407(18) 0.30678(12) 0.0300(10) Uani 1 1 d . . . . .
O15 O -0.05209(15) 0.39231(11) 0.33676(7) 0.0219(6) Uani 1 1 d . . . . .
C14 C 0.3761(3) 0.4312(2) 0.26536(13) 0.0478(14) Uani 1 1 d . . . . .
H14A H 0.430618 0.440941 0.259109 0.072 Uiso 1 1 calc R U . . .
H14B H 0.352246 0.399274 0.249734 0.072 Uiso 1 1 calc R U . . .
H14C H 0.339014 0.464203 0.260827 0.072 Uiso 1 1 calc R U . . .
O16 O 0.05029(15) 0.44920(11) 0.36468(7) 0.0223(6) Uani 1 1 d . . . . .
C15 C 0.4439(3) 0.3626(2) 0.31380(14) 0.0457(13) Uani 1 1 d . . . . .
H15A H 0.497632 0.371975 0.306532 0.069 Uiso 1 1 calc R U . . .
H15B H 0.452169 0.352717 0.340398 0.069 Uiso 1 1 calc R U . . .
H15C H 0.419000 0.330257 0.298968 0.069 Uiso 1 1 calc R U . . .
C23 C -0.1032(2) 0.06965(17) 0.41852(11) 0.0264(10) Uani 1 1 d . . . . .
H23A H -0.116505 0.029288 0.421051 0.040 Uiso 1 1 calc R U . . .
H23B H -0.151764 0.092875 0.421310 0.040 Uiso 1 1 calc R U . . .
H23C H -0.088119 0.076344 0.393810 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4251(3) 0.4630(2) 0.33131(13) 0.0434(13) Uani 1 1 d . . . . .
H16A H 0.478508 0.473290 0.324013 0.065 Uiso 1 1 calc R U . . .
H16B H 0.387821 0.495960 0.328093 0.065 Uiso 1 1 calc R U . . .
H16C H 0.434263 0.451044 0.357557 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3810(2) 0.13729(17) 0.42291(12) 0.0277(10) Uani 1 1 d . . . . .
H35A H 0.347514 0.123660 0.399657 0.042 Uiso 1 1 calc R U . . .
H35B H 0.426309 0.110343 0.431033 0.042 Uiso 1 1 calc R U . . .
H35C H 0.345849 0.140427 0.442297 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4711(3) 0.1914(2) 0.38539(13) 0.0389(12) Uani 1 1 d . . . . .
H36A H 0.437073 0.177330 0.362399 0.058 Uiso 1 1 calc R U . . .
H36B H 0.493204 0.229127 0.380815 0.058 Uiso 1 1 calc R U . . .
H36C H 0.517313 0.165063 0.393210 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4699(3) 0.2177(2) 0.45223(12) 0.0392(12) Uani 1 1 d . . . . .
H37A H 0.492915 0.255087 0.447641 0.059 Uiso 1 1 calc R U . . .
H37B H 0.435012 0.221050 0.471700 0.059 Uiso 1 1 calc R U . . .
H37C H 0.515472 0.190966 0.460436 0.059 Uiso 1 1 calc R U . . .
N100 N 0.000000 0.2366(3) 0.250000 0.0579(18) Uani 1 2 d S T P . .
C101 C 0.000000 0.2844(3) 0.250000 0.0327(15) Uani 1 2 d S T P . .
C100 C 0.000000 0.3469(3) 0.250000 0.0435(17) Uani 1 2 d S T P . .
H10C H 0.014321 0.360837 0.226385 0.065 Uiso 0.5 1 calc R U P . .
H10D H 0.041049 0.360837 0.270864 0.065 Uiso 0.5 1 calc R U P . .
H10E H -0.055370 0.360837 0.252750 0.065 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.913(2) . ?
Cu1 O16 1.952(3) . ?
Cu1 O1 1.968(2) . ?
Cu1 O2 1.990(2) . ?
Cu1 N1 2.404(3) . ?
Cu1 Cu2 3.2235(8) . ?
Cu1 Fe1 3.2747(9) . ?
O4 C11 1.410(4) . ?
O4 Cu2 1.937(2) . ?
C33 O9 1.244(4) . ?
C33 O10 1.276(4) . ?
C33 C34 1.531(5) . ?
C4 N1 1.483(4) . ?
C4 C3 1.507(5) . ?
Cu2 O9 1.973(3) . ?
Cu2 O3 1.981(2) . ?
Cu2 Cl1 2.2548(11) . ?
Cu2 O1 2.535(2) . ?
Cu2 N2 2.615(3) . ?
Cu2 Fe2 5.7298(12) . ?
Cu2 Cu4 8.1717(14) . ?
C38 O11 1.252(4) . ?
C38 O12 1.265(4) . ?
C38 C39 1.526(5) . ?
C6 C5 1.535(5) . ?
Cu3 O7 1.923(2) . ?
Cu3 O5 1.929(2) . ?
Cu3 O12 1.950(2) . ?
Cu3 O6 2.065(2) . ?
Cu3 N3 2.315(3) . ?
Cu3 Cu4 2.9870(7) . ?
Cu3 Fe2 3.4377(9) . ?
Fe2 O8 1.924(2) . ?
Fe2 O2 1.938(2) . ?
Fe2 O23 1.989(2) . ?
Fe2 O15 2.050(3) . ?
Fe2 O14 2.079(2) . ?
Fe2 O6 2.105(2) . ?
Fe2 Cu4 2.9916(8) . ?
Fe2 Fe1 3.7775(9) . ?
O10 Fe1 2.019(2) . ?
N3 C20 1.486(4) . ?
N3 C18 1.490(4) . ?
N3 C21 1.519(4) . ?
C7 C5 1.525(6) . ?
Cu4 O7 1.877(2) . ?
Cu4 O13 1.928(2) . ?
Cu4 O6 2.023(2) . ?
Cu4 N4 2.122(3) . ?
Cu4 O8 2.176(2) . ?
Fe1 O3 1.959(2) . ?
Fe1 O5 1.974(2) . ?
Fe1 O1 1.980(2) . ?
Fe1 O23 2.029(2) . ?
Fe1 O11 2.072(3) . ?
O6 C19 1.432(4) . ?
C8 C5 1.518(6) . ?
C24 C21 1.537(5) . ?
C43 O14 1.258(4) . ?
C43 O13 1.272(4) . ?
C43 C44B 1.53(2) . ?
C43 C44A 1.573(19) . ?
C27 O8 1.397(4) . ?
C27 C28 1.519(5) . ?
O5 C17 1.423(4) . ?
N1 C2 1.484(5) . ?
N1 C5 1.518(5) . ?
C30 C29 1.532(6) . ?
C17 C18 1.523(5) . ?
C31 C29 1.540(6) . ?
N4 C26 1.501(5) . ?
N4 C28 1.511(5) . ?
N4 C29 1.529(4) . ?
C32 C29 1.533(5) . ?
C20 C19 1.508(5) . ?
C52 C49 1.515(5) . ?
C48 O15 1.256(4) . ?
C48 O16 1.260(4) . ?
C48 C49 1.522(5) . ?
C50 C49 1.529(7) . ?
C49 C51 1.526(7) . ?
O2 C3 1.416(4) . ?
C21 C23 1.523(5) . ?
C21 C22 1.532(5) . ?
C44A C47A 1.518(14) . ?
C44A C45A 1.521(13) . ?
C44A C46A 1.544(13) . ?
C44B C45B 1.524(16) . ?
C44B C47B 1.528(16) . ?
C44B C46B 1.548(16) . ?
C39 C41 1.525(5) . ?
C39 C40 1.529(5) . ?
C39 C42 1.534(5) . ?
C2 C1 1.509(5) . ?
O3 C9 1.393(4) . ?
C1 O1 1.425(4) . ?
N2 C10 1.455(5) . ?
N2 C12 1.486(5) . ?
N2 C13 1.502(5) . ?
C34 C37 1.526(5) . ?
C34 C35 1.531(5) . ?
C34 C36 1.533(5) . ?
C9 C10 1.519(5) . ?
C26 C25 1.508(5) . ?
C25 O7 1.418(4) . ?
C12 C11 1.514(5) . ?
C13 C16 1.526(6) . ?
C13 C15 1.528(6) . ?
C13 C14 1.538(6) . ?
N100 C101 1.121(8) . ?
C101 C100 1.469(9) . ?

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
O4 Cu1 O16 92.48(10) . . ?
O4 Cu1 O1 84.66(10) . . ?
O16 Cu1 O1 167.19(10) . . ?
O4 Cu1 O2 172.24(10) . . ?
O16 Cu1 O2 90.89(10) . . ?
O1 Cu1 O2 90.52(10) . . ?
O4 Cu1 N1 106.75(10) . . ?
O16 Cu1 N1 110.03(11) . . ?
O1 Cu1 N1 82.73(10) . . ?
O2 Cu1 N1 78.58(10) . . ?
O4 Cu1 Cu2 33.38(7) . . ?
O16 Cu1 Cu2 123.03(7) . . ?
O1 Cu1 Cu2 51.85(6) . . ?
O2 Cu1 Cu2 140.56(7) . . ?
N1 Cu1 Cu2 104.15(7) . . ?
O4 Cu1 Fe1 87.58(7) . . ?
O16 Cu1 Fe1 133.48(8) . . ?
O1 Cu1 Fe1 34.09(7) . . ?
O2 Cu1 Fe1 85.03(7) . . ?
N1 Cu1 Fe1 114.41(8) . . ?
Cu2 Cu1 Fe1 57.587(13) . . ?
C11 O4 Cu1 130.5(2) . . ?
C11 O4 Cu2 115.4(2) . . ?
Cu1 O4 Cu2 113.70(12) . . ?
O9 C33 O10 126.5(3) . . ?
O9 C33 C34 116.7(3) . . ?
O10 C33 C34 116.7(3) . . ?
N1 C4 C3 111.9(3) . . ?
O4 Cu2 O9 169.67(10) . . ?
O4 Cu2 O3 90.71(10) . . ?
O9 Cu2 O3 84.76(11) . . ?
O4 Cu2 Cl1 95.34(8) . . ?
O9 Cu2 Cl1 88.89(8) . . ?
O3 Cu2 Cl1 173.51(8) . . ?
O4 Cu2 O1 70.09(9) . . ?
O9 Cu2 O1 99.65(9) . . ?
O3 Cu2 O1 72.10(8) . . ?
Cl1 Cu2 O1 107.79(6) . . ?
O4 Cu2 N2 75.05(10) . . ?
O9 Cu2 N2 112.70(10) . . ?
O3 Cu2 N2 76.54(10) . . ?
Cl1 Cu2 N2 107.27(8) . . ?
O1 Cu2 N2 132.04(8) . . ?
O4 Cu2 Cu1 32.92(7) . . ?
O9 Cu2 Cu1 136.76(8) . . ?
O3 Cu2 Cu1 76.18(7) . . ?
Cl1 Cu2 Cu1 107.84(3) . . ?
O1 Cu2 Cu1 37.63(5) . . ?
N2 Cu2 Cu1 100.20(7) . . ?
O4 Cu2 Fe2 53.69(7) . . ?
O9 Cu2 Fe2 117.03(7) . . ?
O3 Cu2 Fe2 50.07(7) . . ?
Cl1 Cu2 Fe2 132.97(3) . . ?
O1 Cu2 Fe2 34.17(5) . . ?
N2 Cu2 Fe2 98.11(7) . . ?
Cu1 Cu2 Fe2 27.201(12) . . ?
O4 Cu2 Cu4 68.12(7) . . ?
O9 Cu2 Cu4 102.79(7) . . ?
O3 Cu2 Cu4 40.61(7) . . ?
Cl1 Cu2 Cu4 140.63(3) . . ?
O1 Cu2 Cu4 33.65(5) . . ?
N2 Cu2 Cu4 102.55(7) . . ?
Cu1 Cu2 Cu4 40.738(13) . . ?
Fe2 Cu2 Cu4 14.509(7) . . ?
C33 O9 Cu2 125.5(2) . . ?
O11 C38 O12 125.5(3) . . ?
O11 C38 C39 118.0(3) . . ?
O12 C38 C39 116.5(3) . . ?
O7 Cu3 O5 171.95(10) . . ?
O7 Cu3 O12 91.17(10) . . ?
O5 Cu3 O12 93.89(10) . . ?
O7 Cu3 O6 79.78(10) . . ?
O5 Cu3 O6 93.60(10) . . ?
O12 Cu3 O6 161.67(10) . . ?
O7 Cu3 N3 102.63(10) . . ?
O5 Cu3 N3 80.92(10) . . ?
O12 Cu3 N3 114.55(10) . . ?
O6 Cu3 N3 83.16(10) . . ?
O7 Cu3 Cu4 37.63(7) . . ?
O5 Cu3 Cu4 135.13(7) . . ?
O12 Cu3 Cu4 125.35(8) . . ?
O6 Cu3 Cu4 42.51(6) . . ?
N3 Cu3 Cu4 98.40(7) . . ?
O7 Cu3 Fe2 87.68(7) . . ?
O5 Cu3 Fe2 84.28(7) . . ?
O12 Cu3 Fe2 129.80(8) . . ?
O6 Cu3 Fe2 34.85(6) . . ?
N3 Cu3 Fe2 114.62(7) . . ?
Cu4 Cu3 Fe2 54.963(14) . . ?
O8 Fe2 O2 177.11(10) . . ?
O8 Fe2 O23 88.65(10) . . ?
O2 Fe2 O23 88.52(10) . . ?
O8 Fe2 O15 88.94(10) . . ?
O2 Fe2 O15 90.83(10) . . ?
O23 Fe2 O15 96.16(10) . . ?
O8 Fe2 O14 92.19(10) . . ?
O2 Fe2 O14 90.69(10) . . ?
O23 Fe2 O14 174.61(10) . . ?
O15 Fe2 O14 89.18(10) . . ?
O8 Fe2 O6 85.01(10) . . ?
O2 Fe2 O6 95.51(10) . . ?
O23 Fe2 O6 89.71(9) . . ?
O15 Fe2 O6 171.48(10) . . ?
O14 Fe2 O6 85.06(9) . . ?
O8 Fe2 Cu4 46.55(7) . . ?
O2 Fe2 Cu4 134.88(7) . . ?
O23 Fe2 Cu4 103.61(7) . . ?
O15 Fe2 Cu4 129.58(7) . . ?
O14 Fe2 Cu4 73.30(7) . . ?
O6 Fe2 Cu4 42.49(6) . . ?
O8 Fe2 Cu3 76.51(7) . . ?
O2 Fe2 Cu3 102.35(7) . . ?
O23 Fe2 Cu3 57.01(7) . . ?
O15 Fe2 Cu3 149.12(8) . . ?
O14 Fe2 Cu3 118.05(7) . . ?
O6 Fe2 Cu3 34.09(6) . . ?
Cu4 Fe2 Cu3 54.839(18) . . ?
O8 Fe2 Fe1 105.12(7) . . ?
O2 Fe2 Fe1 72.21(7) . . ?
O23 Fe2 Fe1 20.13(7) . . ?
O15 Fe2 Fe1 107.52(7) . . ?
O14 Fe2 Fe1 155.85(8) . . ?
O6 Fe2 Fe1 79.92(6) . . ?
Cu4 Fe2 Fe1 106.51(2) . . ?
Cu3 Fe2 Fe1 52.626(12) . . ?
O8 Fe2 Cu2 120.86(7) . . ?
O2 Fe2 Cu2 56.27(7) . . ?
O23 Fe2 Cu2 35.99(7) . . ?
O15 Fe2 Cu2 81.39(7) . . ?
O14 Fe2 Cu2 145.17(7) . . ?
O6 Fe2 Cu2 106.88(6) . . ?
Cu4 Fe2 Cu2 136.814(17) . . ?
Cu3 Fe2 Cu2 83.018(13) . . ?
Fe1 Fe2 Cu2 30.492(12) . . ?
C33 O10 Fe1 129.6(2) . . ?
C20 N3 C18 109.2(3) . . ?
C20 N3 C21 112.8(3) . . ?
C18 N3 C21 113.1(3) . . ?
C20 N3 Cu3 100.2(2) . . ?
C18 N3 Cu3 102.78(19) . . ?
C21 N3 Cu3 117.5(2) . . ?
O7 Cu4 O13 161.96(10) . . ?
O7 Cu4 O6 81.94(10) . . ?
O13 Cu4 O6 93.58(10) . . ?
O7 Cu4 N4 86.54(11) . . ?
O13 Cu4 N4 102.48(11) . . ?
O6 Cu4 N4 159.06(10) . . ?
O7 Cu4 O8 96.60(10) . . ?
O13 Cu4 O8 99.94(10) . . ?
O6 Cu4 O8 80.86(9) . . ?
N4 Cu4 O8 83.18(10) . . ?
O7 Cu4 Cu3 38.72(7) . . ?
O13 Cu4 Cu3 136.07(8) . . ?
O6 Cu4 Cu3 43.60(6) . . ?
N4 Cu4 Cu3 121.41(8) . . ?
O8 Cu4 Cu3 84.60(6) . . ?
O7 Cu4 Fe2 102.90(7) . . ?
O13 Cu4 Fe2 85.50(8) . . ?
O6 Cu4 Fe2 44.64(7) . . ?
N4 Cu4 Fe2 122.70(8) . . ?
O8 Cu4 Fe2 39.94(6) . . ?
Cu3 Cu4 Fe2 70.20(2) . . ?
O7 Cu4 Cu2 74.40(7) . . ?
O13 Cu4 Cu2 111.88(7) . . ?
O6 Cu4 Cu2 36.42(6) . . ?
N4 Cu4 Cu2 123.30(8) . . ?
O8 Cu4 Cu2 48.28(6) . . ?
Cu3 Cu4 Cu2 42.765(15) . . ?
Fe2 Cu4 Cu2 28.676(12) . . ?
O3 Fe1 O5 178.73(10) . . ?
O3 Fe1 O1 86.34(10) . . ?
O5 Fe1 O1 94.87(10) . . ?
O3 Fe1 O10 88.91(10) . . ?
O5 Fe1 O10 90.68(10) . . ?
O1 Fe1 O10 91.83(10) . . ?
O3 Fe1 O23 93.07(10) . . ?
O5 Fe1 O23 87.27(10) . . ?
O1 Fe1 O23 92.30(10) . . ?
O10 Fe1 O23 175.53(10) . . ?
O3 Fe1 O11 87.49(10) . . ?
O5 Fe1 O11 91.31(10) . . ?
O1 Fe1 O11 173.72(10) . . ?
O10 Fe1 O11 89.21(10) . . ?
O23 Fe1 O11 86.87(10) . . ?
O3 Fe1 Cu1 75.12(7) . . ?
O5 Fe1 Cu1 106.11(7) . . ?
O1 Fe1 Cu1 33.85(7) . . ?
O10 Fe1 Cu1 122.69(8) . . ?
O23 Fe1 Cu1 61.74(7) . . ?
O11 Fe1 Cu1 142.47(8) . . ?
O3 Fe1 Fe2 106.00(7) . . ?
O5 Fe1 Fe2 74.64(7) . . ?
O1 Fe1 Fe2 78.56(7) . . ?
O10 Fe1 Fe2 161.50(7) . . ?
O23 Fe1 Fe2 19.72(6) . . ?
O11 Fe1 Fe2 102.08(7) . . ?
Cu1 Fe1 Fe2 53.758(13) . . ?
C38 O11 Fe1 132.7(2) . . ?
C19 O6 Cu4 124.4(2) . . ?
C19 O6 Cu3 108.4(2) . . ?
Cu4 O6 Cu3 93.89(10) . . ?
C19 O6 Fe2 122.4(2) . . ?
Cu4 O6 Fe2 92.87(9) . . ?
Cu3 O6 Fe2 111.06(10) . . ?
C38 O12 Cu3 123.2(2) . . ?
O14 C43 O13 125.0(3) . . ?
O14 C43 C44B 118.1(7) . . ?
O13 C43 C44B 115.9(7) . . ?
O14 C43 C44A 116.7(6) . . ?
O13 C43 C44A 117.6(6) . . ?
O8 C27 C28 108.4(3) . . ?
C17 O5 Cu3 109.7(2) . . ?
C17 O5 Fe1 128.5(2) . . ?
Cu3 O5 Fe1 110.77(11) . . ?
C4 N1 C2 110.7(3) . . ?
C4 N1 C5 112.4(3) . . ?
C2 N1 C5 113.0(3) . . ?
C4 N1 Cu1 102.5(2) . . ?
C2 N1 Cu1 96.3(2) . . ?
C5 N1 Cu1 120.5(2) . . ?
O5 C17 C18 108.7(3) . . ?
C8 C5 N1 108.0(3) . . ?
C8 C5 C7 110.3(3) . . ?
N1 C5 C7 112.7(3) . . ?
C8 C5 C6 107.4(4) . . ?
N1 C5 C6 109.3(3) . . ?
C7 C5 C6 108.9(3) . . ?
N3 C18 C17 111.3(3) . . ?
C26 N4 C28 108.1(3) . . ?
C26 N4 C29 110.3(3) . . ?
C28 N4 C29 113.7(3) . . ?
C26 N4 Cu4 101.4(2) . . ?
C28 N4 Cu4 104.9(2) . . ?
C29 N4 Cu4 117.5(2) . . ?
N3 C20 C19 112.7(3) . . ?
N4 C29 C30 108.2(3) . . ?
N4 C29 C32 111.8(3) . . ?
C30 C29 C32 110.4(3) . . ?
N4 C29 C31 109.8(3) . . ?
C30 C29 C31 108.1(3) . . ?
C32 C29 C31 108.4(3) . . ?
O6 C19 C20 111.2(3) . . ?
O15 C48 O16 126.2(4) . . ?
O15 C48 C49 118.0(3) . . ?
O16 C48 C49 115.8(3) . . ?
C43 O13 Cu4 123.6(2) . . ?
C52 C49 C48 112.0(3) . . ?
C52 C49 C51 110.2(4) . . ?
C48 C49 C51 109.3(4) . . ?
C52 C49 C50 109.8(4) . . ?
C48 C49 C50 105.7(4) . . ?
C51 C49 C50 109.7(5) . . ?
C43 O14 Fe2 132.5(2) . . ?
C3 O2 Fe2 128.1(2) . . ?
C3 O2 Cu1 110.7(2) . . ?
Fe2 O2 Cu1 110.11(11) . . ?
N3 C21 C23 110.1(3) . . ?
N3 C21 C22 108.7(3) . . ?
C23 C21 C22 106.0(3) . . ?
N3 C21 C24 111.6(3) . . ?
C23 C21 C24 109.7(3) . . ?
C22 C21 C24 110.6(3) . . ?
C47A C44A C45A 110.2(11) . . ?
C47A C44A C46A 107.3(12) . . ?
C45A C44A C46A 114.8(11) . . ?
C47A C44A C43 108.0(10) . . ?
C45A C44A C43 109.1(10) . . ?
C46A C44A C43 107.2(10) . . ?
C45B C44B C43 106.9(13) . . ?
C45B C44B C47B 106.8(14) . . ?
C43 C44B C47B 109.5(13) . . ?
C45B C44B C46B 108.1(14) . . ?
C43 C44B C46B 112.3(12) . . ?
C47B C44B C46B 113.0(14) . . ?
O2 C3 C4 109.7(3) . . ?
C41 C39 C38 109.1(3) . . ?
C41 C39 C40 111.0(3) . . ?
C38 C39 C40 110.1(3) . . ?
C41 C39 C42 109.5(3) . . ?
C38 C39 C42 107.4(3) . . ?
C40 C39 C42 109.6(3) . . ?
N1 C2 C1 113.4(3) . . ?
C9 O3 Fe1 126.1(2) . . ?
C9 O3 Cu2 117.8(2) . . ?
Fe1 O3 Cu2 105.23(11) . . ?
O1 C1 C2 110.5(3) . . ?
C10 N2 C12 109.8(3) . . ?
C10 N2 C13 113.4(3) . . ?
C12 N2 C13 114.4(3) . . ?
C10 N2 Cu2 97.4(2) . . ?
C12 N2 Cu2 99.9(2) . . ?
C13 N2 Cu2 120.0(2) . . ?
C1 O1 Cu1 113.2(2) . . ?
C1 O1 Fe1 124.2(2) . . ?
Cu1 O1 Fe1 112.06(11) . . ?
C1 O1 Cu2 123.1(2) . . ?
Cu1 O1 Cu2 90.52(9) . . ?
Fe1 O1 Cu2 86.86(8) . . ?
C37 C34 C35 110.2(3) . . ?
C37 C34 C33 106.5(3) . . ?
C35 C34 C33 111.7(3) . . ?
C37 C34 C36 109.9(3) . . ?
C35 C34 C36 109.8(3) . . ?
C33 C34 C36 108.7(3) . . ?
C27 O8 Fe2 135.1(2) . . ?
C27 O8 Cu4 101.21(19) . . ?
Fe2 O8 Cu4 93.51(10) . . ?
N4 C28 C27 113.1(3) . . ?
O3 C9 C10 111.5(3) . . ?
N4 C26 C25 110.4(3) . . ?
N2 C10 C9 113.2(3) . . ?
O7 C25 C26 107.1(3) . . ?
N2 C12 C11 112.5(3) . . ?
C25 O7 Cu4 111.4(2) . . ?
C25 O7 Cu3 124.1(2) . . ?
Cu4 O7 Cu3 103.65(11) . . ?
O4 C11 C12 111.3(3) . . ?
Fe2 O23 Fe1 140.15(12) . . ?
N2 C13 C16 109.1(3) . . ?
N2 C13 C15 108.3(3) . . ?
C16 C13 C15 108.0(4) . . ?
N2 C13 C14 112.1(3) . . ?
C16 C13 C14 109.9(4) . . ?
C15 C13 C14 109.4(4) . . ?
C48 O15 Fe2 131.8(2) . . ?
C48 O16 Cu1 125.8(2) . . ?
N100 C101 C100 180.0 . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.100


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

data_nov135
_database_code_depnum_ccdc_archive 'CCDC 1816439'
_audit_update_record             
;
2018-07-02 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;


_vrf_PLAT201_nov135              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: Carbon atoms of the disordered t-Bu group were refined as 
isotropic ones
;
_vrf_PLAT220_nov135              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.1 Ratio
RESPONSE: Low crystal quality
;
_vrf_PLAT341_nov135              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01922 Ang.
RESPONSE: Low crystal quality
;
_vrf_PLAT420_nov135              
;
PROBLEM: D-H Without Acceptor      O23      --H1        .     Please Check
RESPONSE: No suitable contacts found. Bulky t-Bu groups prevent H-bondings 
with the other molecules
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H105 Cl Cu4 Mn2 N4 O17'
_chemical_formula_weight         1457.88

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'
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   22.8621(15)
_cell_length_b                   16.6480(15)
_cell_length_c                   19.7908(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.979(6)
_cell_angle_gamma                90
_cell_volume                     6828.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3348
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      20.83

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             3056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51971
_diffrn_reflns_av_unetI/netI     0.1724
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14023
_reflns_number_gt                8574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14023
_refine_ls_number_parameters     733
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn2 Mn 0.98788(7) 0.36939(9) 1.01361(9) 0.0192(4) Uani 1 1 d . . . . .
Cu1 Cu 1.04148(6) 0.52934(8) 0.97043(8) 0.0218(3) Uani 1 1 d . . . . .
Cl1A Cl 1.0134(5) 0.8702(7) 0.8373(7) 0.053(4) Uani 0.324(9) 1 d . . P A 1
Cl1B Cl 1.0214(4) 0.7829(6) 0.8972(5) 0.114(4) Uani 0.676(9) 1 d . . P A 2
N2 N 1.0867(4) 0.7503(6) 1.1120(6) 0.039(3) Uani 1 1 d . . . . .
C10 C 1.0538(6) 0.7154(7) 1.1555(7) 0.036(3) Uani 1 1 d . . . . .
H1A H 1.024768 0.756450 1.161106 0.043 Uiso 1 1 calc R U . . .
H1B H 1.086542 0.701645 1.205993 0.043 Uiso 1 1 calc R U . . .
O3 O 0.9747(4) 0.6519(4) 1.0469(4) 0.028(2) Uani 1 1 d . . . . .
Cu4 Cu 0.88378(6) 0.25945(7) 1.01852(7) 0.0206(3) Uani 1 1 d . . . . .
N1 N 1.0300(4) 0.5243(5) 0.8423(5) 0.027(2) Uani 1 1 d . . . . .
C9 C 1.0148(7) 0.6413(9) 1.1204(8) 0.051(4) Uani 1 1 d . . . . .
H2A H 1.044648 0.596296 1.125221 0.061 Uiso 1 1 calc R U . . .
H2B H 0.988822 0.626422 1.147752 0.061 Uiso 1 1 calc R U . . .
O4 O 1.0740(4) 0.6358(4) 1.0015(5) 0.030(2) Uani 1 1 d . . . . .
Cu3 Cu 0.83142(6) 0.42253(8) 0.97831(8) 0.0213(3) Uani 1 1 d . . . . .
Mn1 Mn 0.91098(8) 0.58203(10) 0.98632(9) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.7497(4) 0.3975(5) 0.8590(5) 0.025(2) Uani 1 1 d . . . . .
C12 C 1.1414(6) 0.6975(8) 1.1198(8) 0.048(4) Uani 1 1 d . . . . .
H3A H 1.144821 0.653386 1.154844 0.057 Uiso 1 1 calc R U . . .
H3B H 1.181934 0.728951 1.141598 0.057 Uiso 1 1 calc R U . . .
O2 O 0.9965(3) 0.4247(4) 0.9349(4) 0.0224(18) Uani 1 1 d . . . . .
N4 N 0.8958(4) 0.2029(5) 1.1174(5) 0.022(2) Uani 1 1 d . . . . .
Cu2 Cu 1.00588(7) 0.71357(8) 0.98252(8) 0.0274(4) Uani 1 1 d . . . . .
C11 C 1.1345(6) 0.6625(8) 1.0478(8) 0.051(4) Uani 1 1 d . . . . .
H4A H 1.147679 0.703567 1.020747 0.061 Uiso 1 1 calc R U . . .
H4B H 1.164917 0.616899 1.058506 0.061 Uiso 1 1 calc R U . . .
O1 O 0.9571(3) 0.5849(4) 0.9215(4) 0.0205(18) Uani 1 1 d . . . . .
C13 C 1.1036(7) 0.8373(8) 1.1282(9) 0.052(4) Uani 1 1 d . . . . .
O6 O 0.8800(3) 0.3437(4) 0.9460(4) 0.0196(17) Uani 1 1 d . . . . .
C14 C 1.1478(8) 0.8516(9) 1.2118(10) 0.086(6) Uani 1 1 d . . . . .
H6A H 1.125419 0.834270 1.242015 0.130 Uiso 1 1 calc R U . . .
H6B H 1.187712 0.820695 1.225997 0.130 Uiso 1 1 calc R U . . .
H6C H 1.158162 0.908902 1.220283 0.130 Uiso 1 1 calc R U . . .
O5 O 0.8456(3) 0.5130(4) 0.9224(4) 0.0206(18) Uani 1 1 d . . . . .
C15 C 1.0426(7) 0.8845(7) 1.1096(9) 0.062(5) Uani 1 1 d . . . . .
H7A H 1.021319 0.865560 1.140413 0.093 Uiso 1 1 calc R U . . .
H7B H 1.053153 0.941582 1.119363 0.093 Uiso 1 1 calc R U . . .
H7C H 1.013716 0.876938 1.056806 0.093 Uiso 1 1 calc R U . . .
O8 O 0.9724(3) 0.3242(4) 1.0911(4) 0.0195(17) Uani 1 1 d . . . . .
C16 C 1.1381(8) 0.8640(8) 1.0825(11) 0.076(6) Uani 1 1 d . . . . .
H8A H 1.149648 0.920841 1.092254 0.113 Uiso 1 1 calc R U . . .
H8B H 1.177394 0.831924 1.095785 0.113 Uiso 1 1 calc R U . . .
H8C H 1.109905 0.856562 1.029472 0.113 Uiso 1 1 calc R U . . .
O7 O 0.8261(3) 0.3294(4) 1.0342(4) 0.0239(18) Uani 1 1 d . . . . .
C4 C 1.0047(6) 0.4402(6) 0.8190(7) 0.034(3) Uani 1 1 d . . . . .
H9A H 0.957567 0.442559 0.787915 0.041 Uiso 1 1 calc R U . . .
H9B H 1.025219 0.417015 0.788329 0.041 Uiso 1 1 calc R U . . .
O15 O 1.0878(3) 0.3758(5) 1.0829(4) 0.030(2) Uani 1 1 d . . . . .
C3 C 1.0177(6) 0.3868(6) 0.8846(7) 0.029(3) Uani 1 1 d . . . . .
H10A H 0.994713 0.335161 0.867385 0.035 Uiso 1 1 calc R U . . .
H10B H 1.064467 0.375475 0.910346 0.035 Uiso 1 1 calc R U . . .
O16 O 1.1228(3) 0.4796(4) 1.0386(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.9763(5) 0.5820(6) 0.8114(6) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.953879 0.573989 0.756835 0.034 Uiso 1 1 calc R U . . .
H11B H 0.994211 0.637129 0.820270 0.034 Uiso 1 1 calc R U . . .
O10 O 0.8544(4) 0.6848(5) 0.9309(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.9267(5) 0.5750(7) 0.8445(6) 0.026(3) Uani 1 1 d . . . . .
H12A H 0.892936 0.616549 0.822391 0.032 Uiso 1 1 calc R U . . .
H12B H 0.905675 0.521647 0.832482 0.032 Uiso 1 1 calc R U . . .
O9 O 0.9296(4) 0.7812(4) 0.9554(5) 0.031(2) Uani 1 1 d . . . . .
C5 C 1.0855(6) 0.5439(7) 0.8238(8) 0.037(3) Uani 1 1 d . . . . .
O12 O 0.7978(4) 0.4921(4) 1.0323(5) 0.029(2) Uani 1 1 d . . . . .
C6 C 1.1120(6) 0.6277(8) 0.8542(8) 0.046(4) Uani 1 1 d . . . . .
H14A H 1.148343 0.640315 0.842027 0.069 Uiso 1 1 calc R U . . .
H14B H 1.077929 0.667853 0.831460 0.069 Uiso 1 1 calc R U . . .
H14C H 1.126676 0.628324 0.908414 0.069 Uiso 1 1 calc R U . . .
O11 O 0.8733(4) 0.5886(5) 1.0608(5) 0.035(2) Uani 1 1 d . . . . .
C8 C 1.1388(6) 0.4831(9) 0.8636(8) 0.054(4) Uani 1 1 d . . . . .
H15A H 1.175826 0.494536 0.852420 0.081 Uiso 1 1 calc R U . . .
H15B H 1.152043 0.486763 0.917473 0.081 Uiso 1 1 calc R U . . .
H15C H 1.122755 0.428827 0.846413 0.081 Uiso 1 1 calc R U . . .
C7 C 1.0679(7) 0.5417(8) 0.7406(7) 0.047(4) Uani 1 1 d . . . . .
H16A H 1.105988 0.554952 0.732094 0.070 Uiso 1 1 calc R U . . .
H16B H 1.052632 0.487846 0.721253 0.070 Uiso 1 1 calc R U . . .
H16C H 1.033703 0.580973 0.715008 0.070 Uiso 1 1 calc R U . . .
O13 O 0.9220(4) 0.1826(4) 0.9754(4) 0.0230(18) Uani 1 1 d . . . . .
O14 O 1.0013(4) 0.2630(4) 0.9759(4) 0.0239(18) Uani 1 1 d . . . . .
C20 C 0.7775(5) 0.3266(7) 0.8386(6) 0.024(3) Uani 1 1 d . . . . .
H17A H 0.758153 0.321084 0.783647 0.029 Uiso 1 1 calc R U . . .
H17B H 0.766650 0.277735 0.859480 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8500(5) 0.3334(8) 0.8674(6) 0.028(3) Uani 1 1 d . . . . .
H18A H 0.867059 0.284185 0.854029 0.034 Uiso 1 1 calc R U . . .
H18B H 0.860695 0.379624 0.843297 0.034 Uiso 1 1 calc R U . . .
C18 C 0.7541(5) 0.4689(6) 0.8166(6) 0.028(3) Uani 1 1 d . . . . .
H19A H 0.710271 0.483957 0.779937 0.033 Uiso 1 1 calc R U . . .
H19B H 0.779815 0.454913 0.788590 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7850(5) 0.5402(7) 0.8667(7) 0.025(3) Uani 1 1 d . . . . .
H20A H 0.791613 0.584690 0.837486 0.030 Uiso 1 1 calc R U . . .
H20B H 0.757008 0.559547 0.890178 0.030 Uiso 1 1 calc R U . . .
C21 C 0.6816(5) 0.3836(7) 0.8525(7) 0.031(3) Uani 1 1 d . . . . .
C22 C 0.6836(6) 0.3192(8) 0.9079(8) 0.053(4) Uani 1 1 d . . . . .
H22A H 0.700581 0.269195 0.896945 0.079 Uiso 1 1 calc R U . . .
H22B H 0.711605 0.336868 0.958581 0.079 Uiso 1 1 calc R U . . .
H22C H 0.639926 0.309863 0.903888 0.079 Uiso 1 1 calc R U . . .
C23 C 0.6553(6) 0.4596(8) 0.8709(8) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.653553 0.502049 0.835806 0.061 Uiso 1 1 calc R U . . .
H23B H 0.611755 0.449524 0.867096 0.061 Uiso 1 1 calc R U . . .
H23C H 0.683433 0.476529 0.921789 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6361(5) 0.3548(8) 0.7731(7) 0.043(4) Uani 1 1 d . . . . .
H24A H 0.653448 0.305532 0.761476 0.064 Uiso 1 1 calc R U . . .
H24B H 0.593194 0.344107 0.770876 0.064 Uiso 1 1 calc R U . . .
H24C H 0.632980 0.396573 0.736851 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9623(5) 0.2291(7) 1.1757(6) 0.025(3) Uani 1 1 d . . . . .
H25A H 0.956667 0.271619 1.207469 0.030 Uiso 1 1 calc R U . . .
H25B H 0.983780 0.182848 1.208037 0.030 Uiso 1 1 calc R U . . .
C27 C 1.0047(5) 0.2605(6) 1.1402(6) 0.027(3) Uani 1 1 d . . . . .
H26A H 1.046018 0.280024 1.179310 0.032 Uiso 1 1 calc R U . . .
H26B H 1.014154 0.216871 1.112393 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8459(6) 0.2445(6) 1.1361(7) 0.026(3) Uani 1 1 d . . . . .
H27A H 0.804223 0.215902 1.111910 0.031 Uiso 1 1 calc R U . . .
H27B H 0.859571 0.243055 1.190648 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8376(6) 0.3296(7) 1.1102(7) 0.029(3) Uani 1 1 d . . . . .
H28A H 0.800711 0.354267 1.116324 0.035 Uiso 1 1 calc R U . . .
H28B H 0.876942 0.360916 1.139811 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8865(5) 0.1123(6) 1.1151(7) 0.026(3) Uani 1 1 d . . . . .
C30 C 0.9462(6) 0.0702(7) 1.1150(8) 0.041(3) Uani 1 1 d . . . . .
H30A H 0.984031 0.083480 1.160973 0.062 Uiso 1 1 calc R U . . .
H30B H 0.939390 0.011902 1.112210 0.062 Uiso 1 1 calc R U . . .
H30C H 0.953169 0.088194 1.071900 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8762(6) 0.0823(7) 1.1815(8) 0.042(4) Uani 1 1 d . . . . .
H31A H 0.913762 0.096259 1.227534 0.063 Uiso 1 1 calc R U . . .
H31B H 0.837516 0.107437 1.181624 0.063 Uiso 1 1 calc R U . . .
H31C H 0.870754 0.023848 1.178264 0.063 Uiso 1 1 calc R U . . .
C32 C 0.8295(6) 0.0912(7) 1.0449(7) 0.040(3) Uani 1 1 d . . . . .
H32A H 0.836377 0.110712 1.002030 0.059 Uiso 1 1 calc R U . . .
H32B H 0.824022 0.032762 1.041520 0.059 Uiso 1 1 calc R U . . .
H32C H 0.790784 0.116351 1.044881 0.059 Uiso 1 1 calc R U . . .
C48 C 1.1316(5) 0.4189(7) 1.0807(6) 0.021(3) Uani 1 1 d . . . . .
C49 C 1.2014(5) 0.4030(7) 1.1347(7) 0.029(3) Uani 1 1 d . . . . .
C50 C 1.2406(6) 0.3937(8) 1.0894(8) 0.043(4) Uani 1 1 d . . . . .
H35A H 1.237079 0.442753 1.060639 0.065 Uiso 1 1 calc R U . . .
H35B H 1.285911 0.384121 1.123079 0.065 Uiso 1 1 calc R U . . .
H35C H 1.223990 0.348025 1.055289 0.065 Uiso 1 1 calc R U . . .
C51 C 1.2273(6) 0.4762(7) 1.1867(7) 0.043(4) Uani 1 1 d . . . . .
H36A H 1.225050 0.524053 1.156917 0.065 Uiso 1 1 calc R U . . .
H36B H 1.201075 0.484528 1.214525 0.065 Uiso 1 1 calc R U . . .
H36C H 1.272210 0.466377 1.221711 0.065 Uiso 1 1 calc R U . . .
C52 C 1.2048(6) 0.3293(7) 1.1804(7) 0.040(3) Uani 1 1 d . . . . .
H37A H 1.178925 0.337830 1.208635 0.060 Uiso 1 1 calc R U . . .
H37B H 1.187803 0.282999 1.147202 0.060 Uiso 1 1 calc R U . . .
H37C H 1.249724 0.319095 1.214993 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8712(6) 0.7571(7) 0.9319(7) 0.031(3) Uani 1 1 d . . . . .
C34 C 0.8203(6) 0.8205(7) 0.8999(8) 0.036(3) Uani 1 1 d . . . . .
C37 C 0.8177(10) 0.8471(12) 0.8257(11) 0.108(7) Uani 1 1 d . U . . .
H40A H 0.860108 0.867704 0.832808 0.162 Uiso 1 1 calc R U . . .
H40B H 0.806102 0.801380 0.791361 0.162 Uiso 1 1 calc R U . . .
H40C H 0.785360 0.889618 0.804855 0.162 Uiso 1 1 calc R U . . .
C35 C 0.7553(7) 0.7905(9) 0.8848(12) 0.099(8) Uani 1 1 d . . . . .
H41A H 0.745161 0.744163 0.851235 0.149 Uiso 1 1 calc R U . . .
H41B H 0.753946 0.774376 0.931732 0.149 Uiso 1 1 calc R U . . .
H41C H 0.723525 0.833105 0.861364 0.149 Uiso 1 1 calc R U . . .
C36 C 0.8358(10) 0.8907(10) 0.9506(12) 0.105(7) Uani 1 1 d . U . . .
H42A H 0.879084 0.910436 0.960555 0.157 Uiso 1 1 calc R U . . .
H42B H 0.804152 0.933344 0.927282 0.157 Uiso 1 1 calc R U . . .
H42C H 0.834573 0.874616 0.997650 0.157 Uiso 1 1 calc R U . . .
C38 C 0.8229(5) 0.5577(7) 1.0613(6) 0.023(3) Uani 1 1 d . . . . .
C39 C 0.7886(6) 0.6071(7) 1.0992(7) 0.027(3) Uani 1 1 d . . . . .
C42 C 0.7566(9) 0.5525(10) 1.1337(10) 0.083(6) Uani 1 1 d . U . . .
H45A H 0.727348 0.515872 1.095638 0.125 Uiso 1 1 calc R U . . .
H45B H 0.789580 0.521244 1.173660 0.125 Uiso 1 1 calc R U . . .
H45C H 0.732087 0.584587 1.154278 0.125 Uiso 1 1 calc R U . . .
C40 C 0.8348(7) 0.6656(10) 1.1556(9) 0.075(6) Uani 1 1 d . . . . .
H46A H 0.854616 0.700059 1.130854 0.112 Uiso 1 1 calc R U . . .
H46B H 0.811067 0.698843 1.176380 0.112 Uiso 1 1 calc R U . . .
H46C H 0.868560 0.635499 1.195761 0.112 Uiso 1 1 calc R U . . .
C41 C 0.7368(9) 0.6543(11) 1.0363(10) 0.100(8) Uani 1 1 d . . . . .
H47A H 0.757252 0.690183 1.013443 0.150 Uiso 1 1 calc R U . . .
H47B H 0.708036 0.616928 0.998682 0.150 Uiso 1 1 calc R U . . .
H47C H 0.711727 0.686143 1.056464 0.150 Uiso 1 1 calc R U . . .
C43 C 0.9697(6) 0.1961(7) 0.9608(7) 0.031(3) Uani 1 1 d . . . . .
O23 O 0.9638(4) 0.4732(4) 1.0393(5) 0.0206(19) Uani 1 1 d . . . . .
C44A C 1.0015(16) 0.1288(18) 0.936(2) 0.027(8) Uiso 0.51(4) 1 d . . P B 1
C45A C 1.0354(17) 0.158(2) 0.891(2) 0.055(10) Uiso 0.51(4) 1 d D . P B 1
H50A H 1.054854 0.112963 0.876865 0.082 Uiso 0.51(4) 1 calc R U P B 1
H50B H 1.004574 0.185600 0.846567 0.082 Uiso 0.51(4) 1 calc R U P B 1
H50C H 1.069310 0.196275 0.921308 0.082 Uiso 0.51(4) 1 calc R U P B 1
C47A C 1.0612(15) 0.098(2) 1.0033(17) 0.056(10) Uiso 0.51(4) 1 d D . P B 1
H51A H 1.047933 0.075568 1.040325 0.084 Uiso 0.51(4) 1 calc R U P B 1
H51B H 1.082818 0.056753 0.986958 0.084 Uiso 0.51(4) 1 calc R U P B 1
H51C H 1.091068 0.143018 1.025600 0.084 Uiso 0.51(4) 1 calc R U P B 1
C46A C 0.9536(14) 0.0570(16) 0.9127(18) 0.046(10) Uiso 0.51(4) 1 d D . P B 1
H52A H 0.937245 0.048565 0.950623 0.069 Uiso 0.51(4) 1 calc R U P B 1
H52B H 0.917480 0.068710 0.864671 0.069 Uiso 0.51(4) 1 calc R U P B 1
H52C H 0.975916 0.008447 0.908167 0.069 Uiso 0.51(4) 1 calc R U P B 1
C44B C 0.9843(17) 0.1319(18) 0.912(2) 0.028(9) Uiso 0.49(4) 1 d . . P B 2
C47B C 1.027(3) 0.069(3) 0.973(3) 0.15(2) Uiso 0.49(4) 1 d D . P B 2
H50D H 1.004577 0.053834 1.004242 0.222 Uiso 0.49(4) 1 calc R U P B 2
H50E H 1.033380 0.020554 0.948684 0.222 Uiso 0.49(4) 1 calc R U P B 2
H50F H 1.068773 0.092577 1.004609 0.222 Uiso 0.49(4) 1 calc R U P B 2
C45B C 1.008(2) 0.161(3) 0.861(2) 0.085(14) Uiso 0.49(4) 1 d D . P B 2
H51D H 1.046820 0.193642 0.888162 0.128 Uiso 0.49(4) 1 calc R U P B 2
H51E H 1.019614 0.115334 0.837635 0.128 Uiso 0.49(4) 1 calc R U P B 2
H51F H 0.975242 0.193579 0.822897 0.128 Uiso 0.49(4) 1 calc R U P B 2
C46B C 0.9266(19) 0.084(2) 0.863(3) 0.097(16) Uiso 0.49(4) 1 d D . P B 2
H52D H 0.906315 0.060900 0.893966 0.146 Uiso 0.49(4) 1 calc R U P B 2
H52E H 0.895589 0.118479 0.824964 0.146 Uiso 0.49(4) 1 calc R U P B 2
H52F H 0.939960 0.040234 0.839702 0.146 Uiso 0.49(4) 1 calc R U P B 2
H1 H 0.970(5) 0.475(7) 1.081(6) 0.01(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 O8 1.871(7) . ?
Mn2 O2 1.889(8) . ?
Mn2 O23 1.945(8) . ?
Mn2 O14 1.995(7) . ?
Mn2 O15 2.113(7) . ?
Mn2 O6 2.296(7) . ?
Mn2 Cu4 3.036(2) . ?
Mn2 Cu3 3.458(2) . ?
Mn2 Mn1 3.888(2) . ?
Mn2 Cu2 5.796(2) . ?
Cu1 O4 1.921(7) . ?
Cu1 O16 1.961(7) . ?
Cu1 O1 1.984(7) . ?
Cu1 O2 1.995(7) . ?
Cu1 N1 2.438(10) . ?
Cu1 Cu2 3.2080(19) . ?
Cu1 Mn1 3.250(2) . ?
Cl1A Cu2 3.937(13) . ?
Cl1B Cu2 2.194(9) . ?
N2 C10 1.480(16) . ?
N2 C12 1.483(15) . ?
N2 C13 1.500(15) . ?
N2 Cu2 2.521(10) . ?
C10 C9 1.508(17) . ?
C10 H1A 0.9900 . ?
C10 H1B 0.9900 . ?
O3 C9 1.364(15) . ?
O3 Mn1 1.854(7) . ?
O3 Cu2 1.988(8) . ?
Cu4 O7 1.882(7) . ?
Cu4 O13 1.938(7) . ?
Cu4 O6 1.982(7) . ?
Cu4 N4 2.082(9) . ?
Cu4 O8 2.206(7) . ?
Cu4 Cu3 2.9382(18) . ?
Cu4 Cu2 8.1936(19) . ?
N1 C2 1.473(13) . ?
N1 C5 1.498(14) . ?
N1 C4 1.511(14) . ?
C9 H2A 0.9900 . ?
C9 H2B 0.9900 . ?
O4 C11 1.371(14) . ?
O4 Cu2 1.935(8) . ?
Cu3 O7 1.938(7) . ?
Cu3 O12 1.941(8) . ?
Cu3 O5 1.976(7) . ?
Cu3 O6 1.991(7) . ?
Cu3 N3 2.349(9) . ?
Mn1 O5 1.886(7) . ?
Mn1 O1 1.975(7) . ?
Mn1 O11 1.999(8) . ?
Mn1 O10 2.146(8) . ?
Mn1 O23 2.185(8) . ?
Mn1 Cu2 3.106(2) . ?
N3 C20 1.475(13) . ?
N3 C18 1.483(14) . ?
N3 C21 1.524(14) . ?
C12 C11 1.486(18) . ?
C12 H3A 0.9900 . ?
C12 H3B 0.9900 . ?
O2 C3 1.426(13) . ?
N4 C26 1.508(14) . ?
N4 C29 1.522(12) . ?
N4 C28 1.533(14) . ?
Cu2 O9 1.952(7) . ?
Cu2 O1 2.480(7) . ?
C11 H4A 0.9900 . ?
C11 H4B 0.9900 . ?
O1 C1 1.393(13) . ?
C13 C16 1.50(2) . ?
C13 C15 1.504(19) . ?
C13 C14 1.55(2) . ?
O6 C19 1.420(13) . ?
C14 H6A 0.9800 . ?
C14 H6B 0.9800 . ?
C14 H6C 0.9800 . ?
O5 C17 1.431(12) . ?
C15 H7A 0.9800 . ?
C15 H7B 0.9800 . ?
C15 H7C 0.9800 . ?
O8 C27 1.417(12) . ?
C16 H8A 0.9800 . ?
C16 H8B 0.9800 . ?
C16 H8C 0.9800 . ?
O7 C25 1.413(14) . ?
C4 C3 1.495(16) . ?
C4 H9A 0.9900 . ?
C4 H9B 0.9900 . ?
O15 C48 1.246(12) . ?
C3 H10A 0.9900 . ?
C3 H10B 0.9900 . ?
O16 C48 1.272(12) . ?
C2 C1 1.534(15) . ?
C2 H11A 0.9900 . ?
C2 H11B 0.9900 . ?
O10 C33 1.260(14) . ?
C1 H12A 0.9900 . ?
C1 H12B 0.9900 . ?
O9 C33 1.279(14) . ?
C5 C7 1.521(17) . ?
C5 C8 1.522(17) . ?
C5 C6 1.539(17) . ?
O12 C38 1.256(13) . ?
C6 H14A 0.9800 . ?
C6 H14B 0.9800 . ?
C6 H14C 0.9800 . ?
O11 C38 1.266(13) . ?
C8 H15A 0.9800 . ?
C8 H15B 0.9800 . ?
C8 H15C 0.9800 . ?
C7 H16A 0.9800 . ?
C7 H16B 0.9800 . ?
C7 H16C 0.9800 . ?
O13 C43 1.263(13) . ?
O14 C43 1.291(13) . ?
C20 C19 1.513(14) . ?
C20 H17A 0.9900 . ?
C20 H17B 0.9900 . ?
C19 H18A 0.9900 . ?
C19 H18B 0.9900 . ?
C18 C17 1.516(15) . ?
C18 H19A 0.9900 . ?
C18 H19B 0.9900 . ?
C17 H20A 0.9900 . ?
C17 H20B 0.9900 . ?
C21 C23 1.510(16) . ?
C21 C22 1.522(17) . ?
C21 C24 1.548(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C27 1.509(14) . ?
C28 H25A 0.9900 . ?
C28 H25B 0.9900 . ?
C27 H26A 0.9900 . ?
C27 H26B 0.9900 . ?
C26 C25 1.490(15) . ?
C26 H27A 0.9900 . ?
C26 H27B 0.9900 . ?
C25 H28A 0.9900 . ?
C25 H28B 0.9900 . ?
C29 C32 1.491(16) . ?
C29 C31 1.513(16) . ?
C29 C30 1.534(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C48 C49 1.523(15) . ?
C49 C52 1.507(15) . ?
C49 C50 1.520(16) . ?
C49 C51 1.542(16) . ?
C50 H35A 0.9800 . ?
C50 H35B 0.9800 . ?
C50 H35C 0.9800 . ?
C51 H36A 0.9800 . ?
C51 H36B 0.9800 . ?
C51 H36C 0.9800 . ?
C52 H37A 0.9800 . ?
C52 H37B 0.9800 . ?
C52 H37C 0.9800 . ?
C33 C34 1.499(16) . ?
C34 C35 1.473(18) . ?
C34 C36 1.48(2) . ?
C34 C37 1.51(2) . ?
C37 H40A 0.9800 . ?
C37 H40B 0.9800 . ?
C37 H40C 0.9800 . ?
C35 H41A 0.9800 . ?
C35 H41B 0.9800 . ?
C35 H41C 0.9800 . ?
C36 H42A 0.9800 . ?
C36 H42B 0.9800 . ?
C36 H42C 0.9800 . ?
C38 C39 1.533(15) . ?
C39 C42 1.499(18) . ?
C39 C40 1.522(17) . ?
C39 C41 1.524(19) . ?
C42 H45A 0.9800 . ?
C42 H45B 0.9800 . ?
C42 H45C 0.9800 . ?
C40 H46A 0.9800 . ?
C40 H46B 0.9800 . ?
C40 H46C 0.9800 . ?
C41 H47A 0.9800 . ?
C41 H47B 0.9800 . ?
C41 H47C 0.9800 . ?
C43 C44A 1.52(3) . ?
C43 C44B 1.57(3) . ?
O23 H1 0.78(10) . ?
C44A C45A 1.48(4) . ?
C44A C47A 1.54(4) . ?
C44A C46A 1.55(4) . ?
C45A H50A 0.9800 . ?
C45A H50B 0.9800 . ?
C45A H50C 0.9800 . ?
C47A H51A 0.9800 . ?
C47A H51B 0.9800 . ?
C47A H51C 0.9800 . ?
C46A H52A 0.9800 . ?
C46A H52B 0.9800 . ?
C46A H52C 0.9800 . ?
C44B C45B 1.41(4) . ?
C44B C46B 1.49(4) . ?
C44B C47B 1.59(5) . ?
C47B H50D 0.9800 . ?
C47B H50E 0.9800 . ?
C47B H50F 0.9800 . ?
C45B H51D 0.9800 . ?
C45B H51E 0.9800 . ?
C45B H51F 0.9800 . ?
C46B H52D 0.9800 . ?
C46B H52E 0.9800 . ?
C46B H52F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Mn2 O2 173.1(3) . . ?
O8 Mn2 O23 88.3(3) . . ?
O2 Mn2 O23 85.5(3) . . ?
O8 Mn2 O14 93.6(3) . . ?
O2 Mn2 O14 92.2(3) . . ?
O23 Mn2 O14 172.5(3) . . ?
O8 Mn2 O15 90.9(3) . . ?
O2 Mn2 O15 92.9(3) . . ?
O23 Mn2 O15 97.6(3) . . ?
O14 Mn2 O15 89.6(3) . . ?
O8 Mn2 O6 82.7(3) . . ?
O2 Mn2 O6 94.0(3) . . ?
O23 Mn2 O6 88.0(3) . . ?
O14 Mn2 O6 85.0(3) . . ?
O15 Mn2 O6 171.4(3) . . ?
O8 Mn2 Cu4 46.3(2) . . ?
O2 Mn2 Cu4 132.5(2) . . ?
O23 Mn2 Cu4 102.4(2) . . ?
O14 Mn2 Cu4 73.9(2) . . ?
O15 Mn2 Cu4 131.1(2) . . ?
O6 Mn2 Cu4 40.75(18) . . ?
O8 Mn2 Cu3 74.4(2) . . ?
O2 Mn2 Cu3 99.6(2) . . ?
O23 Mn2 Cu3 56.2(2) . . ?
O14 Mn2 Cu3 117.4(2) . . ?
O15 Mn2 Cu3 149.4(2) . . ?
O6 Mn2 Cu3 33.36(17) . . ?
Cu4 Mn2 Cu3 53.32(4) . . ?
O8 Mn2 Mn1 104.4(2) . . ?
O2 Mn2 Mn1 68.9(2) . . ?
O23 Mn2 Mn1 21.0(3) . . ?
O14 Mn2 Mn1 152.6(2) . . ?
O15 Mn2 Mn1 110.2(2) . . ?
O6 Mn2 Mn1 77.13(18) . . ?
Cu4 Mn2 Mn1 103.81(5) . . ?
Cu3 Mn2 Mn1 50.97(4) . . ?
O8 Mn2 Cu2 122.1(2) . . ?
O2 Mn2 Cu2 52.7(2) . . ?
O23 Mn2 Cu2 35.9(2) . . ?
O14 Mn2 Cu2 144.0(2) . . ?
O15 Mn2 Cu2 85.0(2) . . ?
O6 Mn2 Cu2 103.26(18) . . ?
Cu4 Mn2 Cu2 133.71(5) . . ?
Cu3 Mn2 Cu2 80.75(4) . . ?
Mn1 Mn2 Cu2 29.92(3) . . ?
O4 Cu1 O16 92.5(3) . . ?
O4 Cu1 O1 83.7(3) . . ?
O16 Cu1 O1 167.6(3) . . ?
O4 Cu1 O2 172.6(3) . . ?
O16 Cu1 O2 94.1(3) . . ?
O1 Cu1 O2 89.1(3) . . ?
O4 Cu1 N1 102.8(3) . . ?
O16 Cu1 N1 110.8(3) . . ?
O1 Cu1 N1 81.5(3) . . ?
O2 Cu1 N1 77.9(3) . . ?
O4 Cu1 Cu2 33.8(2) . . ?
O16 Cu1 Cu2 123.3(2) . . ?
O1 Cu1 Cu2 50.6(2) . . ?
O2 Cu1 Cu2 138.8(2) . . ?
N1 Cu1 Cu2 101.0(2) . . ?
O4 Cu1 Mn1 88.1(2) . . ?
O16 Cu1 Mn1 133.7(2) . . ?
O1 Cu1 Mn1 34.7(2) . . ?
O2 Cu1 Mn1 84.9(2) . . ?
N1 Cu1 Mn1 114.2(2) . . ?
Cu2 Cu1 Mn1 57.49(4) . . ?
C10 N2 C12 108.7(10) . . ?
C10 N2 C13 113.8(10) . . ?
C12 N2 C13 114.8(10) . . ?
C10 N2 Cu2 99.3(6) . . ?
C12 N2 Cu2 100.7(7) . . ?
C13 N2 Cu2 117.6(8) . . ?
N2 C10 C9 113.5(10) . . ?
N2 C10 H1A 108.9 . . ?
C9 C10 H1A 108.9 . . ?
N2 C10 H1B 108.9 . . ?
C9 C10 H1B 108.9 . . ?
H1A C10 H1B 107.7 . . ?
C9 O3 Mn1 126.8(8) . . ?
C9 O3 Cu2 119.2(8) . . ?
Mn1 O3 Cu2 107.8(4) . . ?
O7 Cu4 O13 163.6(3) . . ?
O7 Cu4 O6 82.1(3) . . ?
O13 Cu4 O6 92.2(3) . . ?
O7 Cu4 N4 87.0(3) . . ?
O13 Cu4 N4 102.1(3) . . ?
O6 Cu4 N4 161.5(3) . . ?
O7 Cu4 O8 96.0(3) . . ?
O13 Cu4 O8 98.5(3) . . ?
O6 Cu4 O8 82.7(3) . . ?
N4 Cu4 O8 83.6(3) . . ?
O7 Cu4 Cu3 40.4(2) . . ?
O13 Cu4 Cu3 134.3(2) . . ?
O6 Cu4 Cu3 42.4(2) . . ?
N4 Cu4 Cu3 123.3(2) . . ?
O8 Cu4 Cu3 83.21(18) . . ?
O7 Cu4 Mn2 104.2(2) . . ?
O13 Cu4 Mn2 83.0(2) . . ?
O6 Cu4 Mn2 49.1(2) . . ?
N4 Cu4 Mn2 120.6(3) . . ?
O8 Cu4 Mn2 37.81(18) . . ?
Cu3 Cu4 Mn2 70.70(5) . . ?
O7 Cu4 Cu2 74.4(2) . . ?
O13 Cu4 Cu2 109.7(2) . . ?
O6 Cu4 Cu2 36.5(2) . . ?
N4 Cu4 Cu2 125.8(2) . . ?
O8 Cu4 Cu2 49.69(18) . . ?
Cu3 Cu4 Cu2 40.42(3) . . ?
Mn2 Cu4 Cu2 30.75(4) . . ?
C2 N1 C5 113.7(9) . . ?
C2 N1 C4 109.5(9) . . ?
C5 N1 C4 112.5(9) . . ?
C2 N1 Cu1 96.5(6) . . ?
C5 N1 Cu1 121.1(7) . . ?
C4 N1 Cu1 102.0(7) . . ?
O3 C9 C10 112.7(12) . . ?
O3 C9 H2A 109.1 . . ?
C10 C9 H2A 109.1 . . ?
O3 C9 H2B 109.1 . . ?
C10 C9 H2B 109.1 . . ?
H2A C9 H2B 107.8 . . ?
C11 O4 Cu1 131.1(8) . . ?
C11 O4 Cu2 114.6(7) . . ?
Cu1 O4 Cu2 112.6(4) . . ?
O7 Cu3 O12 91.6(3) . . ?
O7 Cu3 O5 174.1(3) . . ?
O12 Cu3 O5 92.9(3) . . ?
O7 Cu3 O6 80.5(3) . . ?
O12 Cu3 O6 167.0(3) . . ?
O5 Cu3 O6 94.4(3) . . ?
O7 Cu3 N3 102.5(3) . . ?
O12 Cu3 N3 109.1(3) . . ?
O5 Cu3 N3 79.7(3) . . ?
O6 Cu3 N3 82.8(3) . . ?
O7 Cu3 Cu4 39.0(2) . . ?
O12 Cu3 Cu4 127.8(2) . . ?
O5 Cu3 Cu4 135.4(2) . . ?
O6 Cu3 Cu4 42.2(2) . . ?
N3 Cu3 Cu4 99.7(2) . . ?
O7 Cu3 Mn2 89.4(2) . . ?
O12 Cu3 Mn2 131.2(2) . . ?
O5 Cu3 Mn2 84.7(2) . . ?
O6 Cu3 Mn2 39.3(2) . . ?
N3 Cu3 Mn2 118.3(2) . . ?
Cu4 Cu3 Mn2 55.97(4) . . ?
O3 Mn1 O5 178.3(3) . . ?
O3 Mn1 O1 85.1(3) . . ?
O5 Mn1 O1 93.9(3) . . ?
O3 Mn1 O11 87.4(3) . . ?
O5 Mn1 O11 93.6(3) . . ?
O1 Mn1 O11 172.5(3) . . ?
O3 Mn1 O10 88.3(3) . . ?
O5 Mn1 O10 90.4(3) . . ?
O1 Mn1 O10 91.1(3) . . ?
O11 Mn1 O10 88.8(3) . . ?
O3 Mn1 O23 94.9(3) . . ?
O5 Mn1 O23 86.5(3) . . ?
O1 Mn1 O23 89.6(3) . . ?
O11 Mn1 O23 90.8(3) . . ?
O10 Mn1 O23 176.8(3) . . ?
O3 Mn1 Cu2 37.6(2) . . ?
O5 Mn1 Cu2 141.0(2) . . ?
O1 Mn1 Cu2 52.9(2) . . ?
O11 Mn1 Cu2 120.1(2) . . ?
O10 Mn1 Cu2 72.6(2) . . ?
O23 Mn1 Cu2 110.2(2) . . ?
O3 Mn1 Cu1 74.3(3) . . ?
O5 Mn1 Cu1 105.7(2) . . ?
O1 Mn1 Cu1 34.9(2) . . ?
O11 Mn1 Cu1 141.7(3) . . ?
O10 Mn1 Cu1 123.0(2) . . ?
O23 Mn1 Cu1 58.6(2) . . ?
Cu2 Mn1 Cu1 60.58(5) . . ?
O3 Mn1 Mn2 107.2(2) . . ?
O5 Mn1 Mn2 73.9(2) . . ?
O1 Mn1 Mn2 77.2(2) . . ?
O11 Mn1 Mn2 104.9(3) . . ?
O10 Mn1 Mn2 159.5(2) . . ?
O23 Mn1 Mn2 18.6(2) . . ?
Cu2 Mn1 Mn2 111.46(6) . . ?
Cu1 Mn1 Mn2 52.25(4) . . ?
C20 N3 C18 110.2(9) . . ?
C20 N3 C21 113.5(8) . . ?
C18 N3 C21 112.7(9) . . ?
C20 N3 Cu3 99.5(6) . . ?
C18 N3 Cu3 102.2(6) . . ?
C21 N3 Cu3 117.5(7) . . ?
N2 C12 C11 112.9(10) . . ?
N2 C12 H3A 109.0 . . ?
C11 C12 H3A 109.0 . . ?
N2 C12 H3B 109.0 . . ?
C11 C12 H3B 109.0 . . ?
H3A C12 H3B 107.8 . . ?
C3 O2 Mn2 123.0(6) . . ?
C3 O2 Cu1 110.8(6) . . ?
Mn2 O2 Cu1 110.7(4) . . ?
C26 N4 C29 110.6(8) . . ?
C26 N4 C28 107.2(8) . . ?
C29 N4 C28 112.7(8) . . ?
C26 N4 Cu4 102.1(6) . . ?
C29 N4 Cu4 117.3(7) . . ?
C28 N4 Cu4 105.9(6) . . ?
O4 Cu2 O9 172.6(3) . . ?
O4 Cu2 O3 90.4(3) . . ?
O9 Cu2 O3 87.3(3) . . ?
O4 Cu2 Cl1B 97.1(3) . . ?
O9 Cu2 Cl1B 84.3(3) . . ?
O3 Cu2 Cl1B 169.4(3) . . ?
O4 Cu2 O1 71.1(3) . . ?
O9 Cu2 O1 101.5(3) . . ?
O3 Cu2 O1 69.9(3) . . ?
Cl1B Cu2 O1 105.4(3) . . ?
O4 Cu2 N2 77.3(3) . . ?
O9 Cu2 N2 109.0(3) . . ?
O3 Cu2 N2 77.3(3) . . ?
Cl1B Cu2 N2 111.6(3) . . ?
O1 Cu2 N2 133.6(3) . . ?
O4 Cu2 Mn1 92.1(2) . . ?
O9 Cu2 Mn1 82.0(2) . . ?
O3 Cu2 Mn1 34.6(2) . . ?
Cl1B Cu2 Mn1 137.0(2) . . ?
O1 Cu2 Mn1 39.46(17) . . ?
N2 Cu2 Mn1 111.4(3) . . ?
O4 Cu2 Cu1 33.6(2) . . ?
O9 Cu2 Cu1 139.2(2) . . ?
O3 Cu2 Cu1 74.0(2) . . ?
Cl1B Cu2 Cu1 108.5(2) . . ?
O1 Cu2 Cu1 38.19(16) . . ?
N2 Cu2 Cu1 102.0(2) . . ?
Mn1 Cu2 Cu1 61.94(5) . . ?
O4 Cu2 Cl1A 107.8(3) . . ?
O9 Cu2 Cl1A 74.1(3) . . ?
O3 Cu2 Cl1A 161.4(3) . . ?
O1 Cu2 Cl1A 111.5(2) . . ?
N2 Cu2 Cl1A 110.0(3) . . ?
Mn1 Cu2 Cl1A 136.95(17) . . ?
Cu1 Cu2 Cl1A 119.22(17) . . ?
O4 Cu2 Mn2 53.5(2) . . ?
O9 Cu2 Mn2 120.3(2) . . ?
O3 Cu2 Mn2 50.3(2) . . ?
Cl1B Cu2 Mn2 130.1(2) . . ?
O1 Cu2 Mn2 32.90(17) . . ?
N2 Cu2 Mn2 100.7(2) . . ?
Mn1 Cu2 Mn2 38.63(4) . . ?
Cu1 Cu2 Mn2 25.09(3) . . ?
Cl1A Cu2 Mn2 139.39(17) . . ?
O4 Cu2 Cu4 69.0(2) . . ?
O9 Cu2 Cu4 105.0(2) . . ?
O3 Cu2 Cu4 40.6(2) . . ?
Cl1B Cu2 Cu4 136.4(2) . . ?
O1 Cu2 Cu4 31.33(17) . . ?
N2 Cu2 Cu4 105.4(2) . . ?
Mn1 Cu2 Cu4 23.11(4) . . ?
Cu1 Cu2 Cu4 39.72(3) . . ?
Cl1A Cu2 Cu4 142.75(17) . . ?
Mn2 Cu2 Cu4 15.536(18) . . ?
O4 C11 C12 115.9(11) . . ?
O4 C11 H4A 108.3 . . ?
C12 C11 H4A 108.3 . . ?
O4 C11 H4B 108.3 . . ?
C12 C11 H4B 108.3 . . ?
H4A C11 H4B 107.4 . . ?
C1 O1 Mn1 123.4(6) . . ?
C1 O1 Cu1 114.3(6) . . ?
Mn1 O1 Cu1 110.3(3) . . ?
C1 O1 Cu2 123.3(6) . . ?
Mn1 O1 Cu2 87.6(3) . . ?
Cu1 O1 Cu2 91.2(3) . . ?
C16 C13 N2 108.2(12) . . ?
C16 C13 C15 111.6(14) . . ?
N2 C13 C15 108.8(11) . . ?
C16 C13 C14 109.1(14) . . ?
N2 C13 C14 111.7(13) . . ?
C15 C13 C14 107.5(13) . . ?
C19 O6 Cu4 124.1(7) . . ?
C19 O6 Cu3 110.8(6) . . ?
Cu4 O6 Cu3 95.4(3) . . ?
C19 O6 Mn2 124.3(6) . . ?
Cu4 O6 Mn2 90.1(3) . . ?
Cu3 O6 Mn2 107.3(3) . . ?
C13 C14 H6A 109.5 . . ?
C13 C14 H6B 109.5 . . ?
H6A C14 H6B 109.5 . . ?
C13 C14 H6C 109.5 . . ?
H6A C14 H6C 109.5 . . ?
H6B C14 H6C 109.5 . . ?
C17 O5 Mn1 124.0(6) . . ?
C17 O5 Cu3 109.7(6) . . ?
Mn1 O5 Cu3 111.0(4) . . ?
C13 C15 H7A 109.5 . . ?
C13 C15 H7B 109.5 . . ?
H7A C15 H7B 109.5 . . ?
C13 C15 H7C 109.5 . . ?
H7A C15 H7C 109.5 . . ?
H7B C15 H7C 109.5 . . ?
C27 O8 Mn2 129.7(6) . . ?
C27 O8 Cu4 98.6(6) . . ?
Mn2 O8 Cu4 95.9(3) . . ?
C13 C16 H8A 109.5 . . ?
C13 C16 H8B 109.5 . . ?
H8A C16 H8B 109.5 . . ?
C13 C16 H8C 109.5 . . ?
H8A C16 H8C 109.5 . . ?
H8B C16 H8C 109.5 . . ?
C25 O7 Cu4 110.4(7) . . ?
C25 O7 Cu3 125.3(7) . . ?
Cu4 O7 Cu3 100.5(3) . . ?
C3 C4 N1 112.1(10) . . ?
C3 C4 H9A 109.2 . . ?
N1 C4 H9A 109.2 . . ?
C3 C4 H9B 109.2 . . ?
N1 C4 H9B 109.2 . . ?
H9A C4 H9B 107.9 . . ?
C48 O15 Mn2 132.1(7) . . ?
O2 C3 C4 110.0(9) . . ?
O2 C3 H10A 109.7 . . ?
C4 C3 H10A 109.7 . . ?
O2 C3 H10B 109.7 . . ?
C4 C3 H10B 109.7 . . ?
H10A C3 H10B 108.2 . . ?
C48 O16 Cu1 128.8(7) . . ?
N1 C2 C1 114.2(9) . . ?
N1 C2 H11A 108.7 . . ?
C1 C2 H11A 108.7 . . ?
N1 C2 H11B 108.7 . . ?
C1 C2 H11B 108.7 . . ?
H11A C2 H11B 107.6 . . ?
C33 O10 Mn1 129.8(8) . . ?
O1 C1 C2 109.9(9) . . ?
O1 C1 H12A 109.7 . . ?
C2 C1 H12A 109.7 . . ?
O1 C1 H12B 109.7 . . ?
C2 C1 H12B 109.7 . . ?
H12A C1 H12B 108.2 . . ?
C33 O9 Cu2 126.4(7) . . ?
N1 C5 C7 113.2(11) . . ?
N1 C5 C8 107.8(10) . . ?
C7 C5 C8 109.4(11) . . ?
N1 C5 C6 109.7(10) . . ?
C7 C5 C6 108.9(10) . . ?
C8 C5 C6 107.7(11) . . ?
C38 O12 Cu3 124.0(7) . . ?
C5 C6 H14A 109.5 . . ?
C5 C6 H14B 109.5 . . ?
H14A C6 H14B 109.5 . . ?
C5 C6 H14C 109.5 . . ?
H14A C6 H14C 109.5 . . ?
H14B C6 H14C 109.5 . . ?
C38 O11 Mn1 131.4(8) . . ?
C5 C8 H15A 109.5 . . ?
C5 C8 H15B 109.5 . . ?
H15A C8 H15B 109.5 . . ?
C5 C8 H15C 109.5 . . ?
H15A C8 H15C 109.5 . . ?
H15B C8 H15C 109.5 . . ?
C5 C7 H16A 109.5 . . ?
C5 C7 H16B 109.5 . . ?
H16A C7 H16B 109.5 . . ?
C5 C7 H16C 109.5 . . ?
H16A C7 H16C 109.5 . . ?
H16B C7 H16C 109.5 . . ?
C43 O13 Cu4 125.3(7) . . ?
C43 O14 Mn2 133.9(7) . . ?
N3 C20 C19 111.6(9) . . ?
N3 C20 H17A 109.3 . . ?
C19 C20 H17A 109.3 . . ?
N3 C20 H17B 109.3 . . ?
C19 C20 H17B 109.3 . . ?
H17A C20 H17B 108.0 . . ?
O6 C19 C20 111.6(9) . . ?
O6 C19 H18A 109.3 . . ?
C20 C19 H18A 109.3 . . ?
O6 C19 H18B 109.3 . . ?
C20 C19 H18B 109.3 . . ?
H18A C19 H18B 108.0 . . ?
N3 C18 C17 112.4(9) . . ?
N3 C18 H19A 109.1 . . ?
C17 C18 H19A 109.1 . . ?
N3 C18 H19B 109.1 . . ?
C17 C18 H19B 109.1 . . ?
H19A C18 H19B 107.8 . . ?
O5 C17 C18 106.7(8) . . ?
O5 C17 H20A 110.4 . . ?
C18 C17 H20A 110.4 . . ?
O5 C17 H20B 110.4 . . ?
C18 C17 H20B 110.4 . . ?
H20A C17 H20B 108.6 . . ?
C23 C21 C22 108.1(11) . . ?
C23 C21 N3 110.5(9) . . ?
C22 C21 N3 109.1(9) . . ?
C23 C21 C24 109.8(10) . . ?
C22 C21 C24 108.4(10) . . ?
N3 C21 C24 110.9(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C28 N4 112.1(9) . . ?
C27 C28 H25A 109.2 . . ?
N4 C28 H25A 109.2 . . ?
C27 C28 H25B 109.2 . . ?
N4 C28 H25B 109.2 . . ?
H25A C28 H25B 107.9 . . ?
O8 C27 C28 109.1(9) . . ?
O8 C27 H26A 109.9 . . ?
C28 C27 H26A 109.9 . . ?
O8 C27 H26B 109.9 . . ?
C28 C27 H26B 109.9 . . ?
H26A C27 H26B 108.3 . . ?
C25 C26 N4 110.7(9) . . ?
C25 C26 H27A 109.5 . . ?
N4 C26 H27A 109.5 . . ?
C25 C26 H27B 109.5 . . ?
N4 C26 H27B 109.5 . . ?
H27A C26 H27B 108.1 . . ?
O7 C25 C26 107.6(9) . . ?
O7 C25 H28A 110.2 . . ?
C26 C25 H28A 110.2 . . ?
O7 C25 H28B 110.2 . . ?
C26 C25 H28B 110.2 . . ?
H28A C25 H28B 108.5 . . ?
C32 C29 C31 109.7(10) . . ?
C32 C29 N4 108.5(9) . . ?
C31 C29 N4 111.8(10) . . ?
C32 C29 C30 108.6(11) . . ?
C31 C29 C30 108.3(10) . . ?
N4 C29 C30 109.9(9) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O15 C48 O16 125.1(10) . . ?
O15 C48 C49 119.7(10) . . ?
O16 C48 C49 115.2(10) . . ?
C52 C49 C50 112.1(10) . . ?
C52 C49 C48 109.6(10) . . ?
C50 C49 C48 108.0(10) . . ?
C52 C49 C51 109.6(11) . . ?
C50 C49 C51 108.6(10) . . ?
C48 C49 C51 109.0(10) . . ?
C49 C50 H35A 109.5 . . ?
C49 C50 H35B 109.5 . . ?
H35A C50 H35B 109.5 . . ?
C49 C50 H35C 109.5 . . ?
H35A C50 H35C 109.5 . . ?
H35B C50 H35C 109.5 . . ?
C49 C51 H36A 109.5 . . ?
C49 C51 H36B 109.5 . . ?
H36A C51 H36B 109.5 . . ?
C49 C51 H36C 109.5 . . ?
H36A C51 H36C 109.5 . . ?
H36B C51 H36C 109.5 . . ?
C49 C52 H37A 109.5 . . ?
C49 C52 H37B 109.5 . . ?
H37A C52 H37B 109.5 . . ?
C49 C52 H37C 109.5 . . ?
H37A C52 H37C 109.5 . . ?
H37B C52 H37C 109.5 . . ?
O10 C33 O9 124.7(11) . . ?
O10 C33 C34 119.3(11) . . ?
O9 C33 C34 115.9(11) . . ?
C35 C34 C36 109.7(14) . . ?
C35 C34 C33 112.6(11) . . ?
C36 C34 C33 110.3(12) . . ?
C35 C34 C37 106.3(14) . . ?
C36 C34 C37 109.1(14) . . ?
C33 C34 C37 108.7(12) . . ?
C34 C37 H40A 109.5 . . ?
C34 C37 H40B 109.5 . . ?
H40A C37 H40B 109.5 . . ?
C34 C37 H40C 109.5 . . ?
H40A C37 H40C 109.5 . . ?
H40B C37 H40C 109.5 . . ?
C34 C35 H41A 109.5 . . ?
C34 C35 H41B 109.5 . . ?
H41A C35 H41B 109.5 . . ?
C34 C35 H41C 109.5 . . ?
H41A C35 H41C 109.5 . . ?
H41B C35 H41C 109.5 . . ?
C34 C36 H42A 109.5 . . ?
C34 C36 H42B 109.5 . . ?
H42A C36 H42B 109.5 . . ?
C34 C36 H42C 109.5 . . ?
H42A C36 H42C 109.5 . . ?
H42B C36 H42C 109.5 . . ?
O12 C38 O11 126.3(10) . . ?
O12 C38 C39 117.4(10) . . ?
O11 C38 C39 116.3(10) . . ?
C42 C39 C40 112.0(12) . . ?
C42 C39 C41 108.9(13) . . ?
C40 C39 C41 109.2(12) . . ?
C42 C39 C38 110.3(10) . . ?
C40 C39 C38 111.1(10) . . ?
C41 C39 C38 105.1(10) . . ?
C39 C42 H45A 109.5 . . ?
C39 C42 H45B 109.5 . . ?
H45A C42 H45B 109.5 . . ?
C39 C42 H45C 109.5 . . ?
H45A C42 H45C 109.5 . . ?
H45B C42 H45C 109.5 . . ?
C39 C40 H46A 109.5 . . ?
C39 C40 H46B 109.5 . . ?
H46A C40 H46B 109.5 . . ?
C39 C40 H46C 109.5 . . ?
H46A C40 H46C 109.5 . . ?
H46B C40 H46C 109.5 . . ?
C39 C41 H47A 109.5 . . ?
C39 C41 H47B 109.5 . . ?
H47A C41 H47B 109.5 . . ?
C39 C41 H47C 109.5 . . ?
H47A C41 H47C 109.5 . . ?
H47B C41 H47C 109.5 . . ?
O13 C43 O14 123.6(10) . . ?
O13 C43 C44A 121.2(14) . . ?
O14 C43 C44A 114.4(15) . . ?
O13 C43 C44B 116.7(15) . . ?
O14 C43 C44B 119.1(15) . . ?
Mn2 O23 Mn1 140.5(5) . . ?
Mn2 O23 H1 111(8) . . ?
Mn1 O23 H1 107(8) . . ?
C45A C44A C43 113(2) . . ?
C45A C44A C47A 97(2) . . ?
C43 C44A C47A 109(2) . . ?
C45A C44A C46A 124(3) . . ?
C43 C44A C46A 107(2) . . ?
C47A C44A C46A 105(2) . . ?
C44A C45A H50A 109.5 . . ?
C44A C45A H50B 109.5 . . ?
H50A C45A H50B 109.5 . . ?
C44A C45A H50C 109.5 . . ?
H50A C45A H50C 109.5 . . ?
H50B C45A H50C 109.5 . . ?
C44A C47A H51A 109.5 . . ?
C44A C47A H51B 109.5 . . ?
H51A C47A H51B 109.5 . . ?
C44A C47A H51C 109.5 . . ?
H51A C47A H51C 109.5 . . ?
H51B C47A H51C 109.5 . . ?
C44A C46A H52A 109.5 . . ?
C44A C46A H52B 109.5 . . ?
H52A C46A H52B 109.5 . . ?
C44A C46A H52C 109.5 . . ?
H52A C46A H52C 109.5 . . ?
H52B C46A H52C 109.5 . . ?
C45B C44B C46B 103(3) . . ?
C45B C44B C43 117(3) . . ?
C46B C44B C43 114(3) . . ?
C45B C44B C47B 118(3) . . ?
C46B C44B C47B 103(3) . . ?
C43 C44B C47B 101(3) . . ?
C44B C47B H50D 109.5 . . ?
C44B C47B H50E 109.5 . . ?
H50D C47B H50E 109.5 . . ?
C44B C47B H50F 109.5 . . ?
H50D C47B H50F 109.5 . . ?
H50E C47B H50F 109.5 . . ?
C44B C45B H51D 109.5 . . ?
C44B C45B H51E 109.5 . . ?
H51D C45B H51E 109.5 . . ?
C44B C45B H51F 109.5 . . ?
H51D C45B H51F 109.5 . . ?
H51E C45B H51F 109.5 . . ?
C44B C46B H52D 109.5 . . ?
C44B C46B H52E 109.5 . . ?
H52D C46B H52E 109.5 . . ?
C44B C46B H52F 109.5 . . ?
H52D C46B H52F 109.5 . . ?
H52E C46B H52F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N2 C10 C9 -72.8(14) . . . . ?
C13 N2 C10 C9 157.8(12) . . . . ?
Cu2 N2 C10 C9 32.0(12) . . . . ?
Mn1 O3 C9 C10 -171.1(8) . . . . ?
Cu2 O3 C9 C10 40.0(15) . . . . ?
N2 C10 C9 O3 -49.8(16) . . . . ?
C9 O3 Mn1 O1 -123.7(11) . . . . ?
Cu2 O3 Mn1 O1 28.1(4) . . . . ?
C9 O3 Mn1 O11 56.1(11) . . . . ?
Cu2 O3 Mn1 O11 -152.1(4) . . . . ?
C9 O3 Mn1 O10 145.0(11) . . . . ?
Cu2 O3 Mn1 O10 -63.2(4) . . . . ?
C9 O3 Mn1 O23 -34.5(11) . . . . ?
Cu2 O3 Mn1 O23 117.3(4) . . . . ?
C9 O3 Mn1 Cu2 -151.8(13) . . . . ?
C9 O3 Mn1 Cu1 -89.9(11) . . . . ?
Cu2 O3 Mn1 Cu1 61.9(3) . . . . ?
C9 O3 Mn1 Mn2 -48.7(11) . . . . ?
Cu2 O3 Mn1 Mn2 103.0(3) . . . . ?
C10 N2 C12 C11 117.7(13) . . . . ?
C13 N2 C12 C11 -113.5(14) . . . . ?
Cu2 N2 C12 C11 13.9(13) . . . . ?
O23 Mn2 O2 C3 177.5(8) . . . . ?
O14 Mn2 O2 C3 -9.7(8) . . . . ?
O15 Mn2 O2 C3 80.0(8) . . . . ?
O6 Mn2 O2 C3 -94.8(8) . . . . ?
Cu4 Mn2 O2 C3 -79.8(8) . . . . ?
Cu3 Mn2 O2 C3 -128.0(8) . . . . ?
Mn1 Mn2 O2 C3 -169.4(8) . . . . ?
Cu2 Mn2 O2 C3 161.5(9) . . . . ?
O23 Mn2 O2 Cu1 43.2(4) . . . . ?
O14 Mn2 O2 Cu1 -143.9(4) . . . . ?
O15 Mn2 O2 Cu1 -54.2(4) . . . . ?
O6 Mn2 O2 Cu1 130.9(3) . . . . ?
Cu4 Mn2 O2 Cu1 145.98(19) . . . . ?
Cu3 Mn2 O2 Cu1 97.8(3) . . . . ?
Mn1 Mn2 O2 Cu1 56.3(3) . . . . ?
Cu2 Mn2 O2 Cu1 27.28(18) . . . . ?
Cu1 O4 C11 C12 -111.9(12) . . . . ?
Cu2 O4 C11 C12 51.8(15) . . . . ?
N2 C12 C11 O4 -41.9(18) . . . . ?
C10 N2 C13 C16 178.3(12) . . . . ?
C12 N2 C13 C16 52.1(16) . . . . ?
Cu2 N2 C13 C16 -66.1(13) . . . . ?
C10 N2 C13 C15 -60.3(16) . . . . ?
C12 N2 C13 C15 173.5(12) . . . . ?
Cu2 N2 C13 C15 55.3(14) . . . . ?
C10 N2 C13 C14 58.2(16) . . . . ?
C12 N2 C13 C14 -68.0(17) . . . . ?
Cu2 N2 C13 C14 173.8(10) . . . . ?
O1 Mn1 O5 C17 -94.4(8) . . . . ?
O11 Mn1 O5 C17 85.6(8) . . . . ?
O10 Mn1 O5 C17 -3.2(8) . . . . ?
O23 Mn1 O5 C17 176.3(8) . . . . ?
Cu2 Mn1 O5 C17 -65.4(9) . . . . ?
Cu1 Mn1 O5 C17 -127.8(8) . . . . ?
Mn2 Mn1 O5 C17 -169.8(8) . . . . ?
O1 Mn1 O5 Cu3 131.5(4) . . . . ?
O11 Mn1 O5 Cu3 -48.5(4) . . . . ?
O10 Mn1 O5 Cu3 -137.4(4) . . . . ?
O23 Mn1 O5 Cu3 42.1(4) . . . . ?
Cu2 Mn1 O5 Cu3 160.41(15) . . . . ?
Cu1 Mn1 O5 Cu3 98.0(3) . . . . ?
Mn2 Mn1 O5 Cu3 56.0(3) . . . . ?
O23 Mn2 O8 C27 -144.6(8) . . . . ?
O14 Mn2 O8 C27 42.7(8) . . . . ?
O15 Mn2 O8 C27 -46.9(8) . . . . ?
O6 Mn2 O8 C27 127.2(8) . . . . ?
Cu4 Mn2 O8 C27 106.4(9) . . . . ?
Cu3 Mn2 O8 C27 160.2(8) . . . . ?
Mn1 Mn2 O8 C27 -158.1(8) . . . . ?
Cu2 Mn2 O8 C27 -131.6(7) . . . . ?
O23 Mn2 O8 Cu4 109.0(3) . . . . ?
O14 Mn2 O8 Cu4 -63.7(3) . . . . ?
O15 Mn2 O8 Cu4 -153.4(3) . . . . ?
O6 Mn2 O8 Cu4 20.8(2) . . . . ?
Cu3 Mn2 O8 Cu4 53.81(17) . . . . ?
Mn1 Mn2 O8 Cu4 95.5(2) . . . . ?
Cu2 Mn2 O8 Cu4 121.95(18) . . . . ?
O13 Cu4 O7 C25 145.7(10) . . . . ?
O6 Cu4 O7 C25 -143.8(7) . . . . ?
N4 Cu4 O7 C25 21.2(7) . . . . ?
O8 Cu4 O7 C25 -62.0(7) . . . . ?
Cu3 Cu4 O7 C25 -134.1(8) . . . . ?
Mn2 Cu4 O7 C25 -99.6(6) . . . . ?
Cu2 Cu4 O7 C25 -107.2(6) . . . . ?
O13 Cu4 O7 Cu3 -80.1(11) . . . . ?
O6 Cu4 O7 Cu3 -9.6(3) . . . . ?
N4 Cu4 O7 Cu3 155.4(4) . . . . ?
O8 Cu4 O7 Cu3 72.1(3) . . . . ?
Mn2 Cu4 O7 Cu3 34.6(3) . . . . ?
Cu2 Cu4 O7 Cu3 26.9(2) . . . . ?
C2 N1 C4 C3 -120.8(11) . . . . ?
C5 N1 C4 C3 111.8(11) . . . . ?
Cu1 N1 C4 C3 -19.3(11) . . . . ?
Mn2 O2 C3 C4 166.7(7) . . . . ?
Cu1 O2 C3 C4 -59.1(10) . . . . ?
N1 C4 C3 O2 50.7(13) . . . . ?
C5 N1 C2 C1 -166.2(10) . . . . ?
C4 N1 C2 C1 67.1(12) . . . . ?
Cu1 N1 C2 C1 -38.1(9) . . . . ?
Mn1 O1 C1 C2 179.1(6) . . . . ?
Cu1 O1 C1 C2 -41.9(10) . . . . ?
Cu2 O1 C1 C2 67.1(10) . . . . ?
N1 C2 C1 O1 57.6(12) . . . . ?
C2 N1 C5 C7 -62.8(13) . . . . ?
C4 N1 C5 C7 62.3(13) . . . . ?
Cu1 N1 C5 C7 -176.9(8) . . . . ?
C2 N1 C5 C8 176.1(10) . . . . ?
C4 N1 C5 C8 -58.8(13) . . . . ?
Cu1 N1 C5 C8 61.9(12) . . . . ?
C2 N1 C5 C6 59.1(13) . . . . ?
C4 N1 C5 C6 -175.8(10) . . . . ?
Cu1 N1 C5 C6 -55.0(12) . . . . ?
C18 N3 C20 C19 69.9(11) . . . . ?
C21 N3 C20 C19 -162.6(10) . . . . ?
Cu3 N3 C20 C19 -36.9(10) . . . . ?
Cu4 O6 C19 C20 68.7(11) . . . . ?
Cu3 O6 C19 C20 -43.5(11) . . . . ?
Mn2 O6 C19 C20 -173.6(7) . . . . ?
N3 C20 C19 O6 57.3(13) . . . . ?
C20 N3 C18 C17 -128.3(10) . . . . ?
C21 N3 C18 C17 103.7(11) . . . . ?
Cu3 N3 C18 C17 -23.3(10) . . . . ?
Mn1 O5 C17 C18 166.7(7) . . . . ?
Cu3 O5 C17 C18 -58.7(10) . . . . ?
N3 C18 C17 O5 53.8(12) . . . . ?
C20 N3 C21 C23 -177.5(10) . . . . ?
C18 N3 C21 C23 -51.4(13) . . . . ?
Cu3 N3 C21 C23 67.0(11) . . . . ?
C20 N3 C21 C22 63.8(13) . . . . ?
C18 N3 C21 C22 -170.0(10) . . . . ?
Cu3 N3 C21 C22 -51.7(11) . . . . ?
C20 N3 C21 C24 -55.5(13) . . . . ?
C18 N3 C21 C24 70.7(12) . . . . ?
Cu3 N3 C21 C24 -171.0(7) . . . . ?
C26 N4 C28 C27 -127.9(10) . . . . ?
C29 N4 C28 C27 110.1(10) . . . . ?
Cu4 N4 C28 C27 -19.5(10) . . . . ?
Mn2 O8 C27 C28 -162.2(7) . . . . ?
Cu4 O8 C27 C28 -57.0(9) . . . . ?
N4 C28 C27 O8 56.0(12) . . . . ?
C29 N4 C26 C25 -157.9(10) . . . . ?
C28 N4 C26 C25 78.8(11) . . . . ?
Cu4 N4 C26 C25 -32.3(10) . . . . ?
Cu4 O7 C25 C26 -44.8(10) . . . . ?
Cu3 O7 C25 C26 -164.9(7) . . . . ?
N4 C26 C25 O7 52.0(12) . . . . ?
C26 N4 C29 C32 75.1(12) . . . . ?
C28 N4 C29 C32 -164.8(9) . . . . ?
Cu4 N4 C29 C32 -41.4(11) . . . . ?
C26 N4 C29 C31 -46.0(13) . . . . ?
C28 N4 C29 C31 74.0(11) . . . . ?
Cu4 N4 C29 C31 -162.5(8) . . . . ?
C26 N4 C29 C30 -166.3(10) . . . . ?
C28 N4 C29 C30 -46.3(13) . . . . ?
Cu4 N4 C29 C30 77.1(11) . . . . ?
Mn2 O15 C48 O16 10.3(17) . . . . ?
Mn2 O15 C48 C49 -173.4(8) . . . . ?
Cu1 O16 C48 O15 4.6(17) . . . . ?
Cu1 O16 C48 C49 -171.8(7) . . . . ?
O15 C48 C49 C52 4.0(15) . . . . ?
O16 C48 C49 C52 -179.4(10) . . . . ?
O15 C48 C49 C50 126.4(11) . . . . ?
O16 C48 C49 C50 -57.0(13) . . . . ?
O15 C48 C49 C51 -115.9(12) . . . . ?
O16 C48 C49 C51 60.7(13) . . . . ?
Mn1 O10 C33 O9 14.9(19) . . . . ?
Mn1 O10 C33 C34 -168.6(8) . . . . ?
Cu2 O9 C33 O10 8.9(18) . . . . ?
Cu2 O9 C33 C34 -167.7(8) . . . . ?
O10 C33 C34 C35 12.0(19) . . . . ?
O9 C33 C34 C35 -171.2(14) . . . . ?
O10 C33 C34 C36 134.9(14) . . . . ?
O9 C33 C34 C36 -48.3(17) . . . . ?
O10 C33 C34 C37 -105.5(15) . . . . ?
O9 C33 C34 C37 71.3(16) . . . . ?
Cu3 O12 C38 O11 -0.4(16) . . . . ?
Cu3 O12 C38 C39 177.5(7) . . . . ?
Mn1 O11 C38 O12 30.7(17) . . . . ?
Mn1 O11 C38 C39 -147.3(8) . . . . ?
O12 C38 C39 C42 33.4(16) . . . . ?
O11 C38 C39 C42 -148.5(12) . . . . ?
O12 C38 C39 C40 158.2(12) . . . . ?
O11 C38 C39 C40 -23.6(15) . . . . ?
O12 C38 C39 C41 -83.8(14) . . . . ?
O11 C38 C39 C41 94.3(14) . . . . ?
Cu4 O13 C43 O14 3.1(17) . . . . ?
Cu4 O13 C43 C44A 172.4(17) . . . . ?
Cu4 O13 C43 C44B -168.1(16) . . . . ?
Mn2 O14 C43 O13 -7.5(19) . . . . ?
Mn2 O14 C43 C44A -177.4(16) . . . . ?
Mn2 O14 C43 C44B 163.6(17) . . . . ?
O13 C43 C44A C45A 155(2) . . . . ?
O14 C43 C44A C45A -35(3) . . . . ?
O13 C43 C44A C47A -98(2) . . . . ?
O14 C43 C44A C47A 73(2) . . . . ?
O13 C43 C44A C46A 15(3) . . . . ?
O14 C43 C44A C46A -174.3(18) . . . . ?
O13 C43 C44B C45B 145(3) . . . . ?
O14 C43 C44B C45B -27(4) . . . . ?
O13 C43 C44B C46B 25(3) . . . . ?
O14 C43 C44B C46B -147(2) . . . . ?
O13 C43 C44B C47B -85(3) . . . . ?
O14 C43 C44B C47B 103(3) . . . . ?

_refine_diff_density_max         1.704
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.115


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
