# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_complex_3
_database_code_depnum_ccdc_archive 'CCDC 1481172'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_date             2016-05-09T17:52:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C35 H35 Mn N2 O4'
_chemical_formula_moiety         'C29 H29 Mn N2 O4, C6 H6'
_chemical_formula_weight         602.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_Int_Tables_number      88
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   18.0191(6)
_cell_length_b                   18.0191(6)
_cell_length_c                   37.650(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12224.6(12)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      2.51
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      37.75
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5056

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.911

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Smart / APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_number            31624
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             8862
_reflns_number_gt                6714
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+10.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8862
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C 0.36403(10) 0.41299(10) 0.14955(4) 0.0320(3) Uani 1 1 d . . . . .
C2 C 0.26109(10) 0.40388(10) 0.10345(5) 0.0341(4) Uani 1 1 d . . . . .
C3 C 0.27299(8) 0.53582(8) 0.14496(4) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.23841(8) 0.62049(8) 0.18748(4) 0.0236(3) Uani 1 1 d . . . . .
C5 C 0.17923(8) 0.60966(9) 0.16633(4) 0.0257(3) Uani 1 1 d . . . . .
H5 H 0.1320 0.6325 0.1686 0.031 Uiso 1 1 calc R U . . .
C6 C 0.24530(8) 0.67389(8) 0.21653(4) 0.0240(3) Uani 1 1 d . . . . .
C11 C 0.37469(11) 0.56645(10) 0.08747(5) 0.0380(4) Uani 1 1 d . . . . .
H11 H 0.3615 0.6190 0.0932 0.046 Uiso 1 1 calc R U . . .
C12 C 0.43383(10) 0.52574(10) 0.10263(5) 0.0358(4) Uani 1 1 d . . . . .
H12 H 0.4703 0.5446 0.1205 0.043 Uiso 1 1 calc R U . . .
C13 C 0.43378(10) 0.45370(10) 0.08675(5) 0.0363(4) Uani 1 1 d . . . . .
H13 H 0.4708 0.4134 0.0912 0.044 Uiso 1 1 calc R U . . .
C14 C 0.37483(11) 0.45137(11) 0.06207(5) 0.0396(4) Uani 1 1 d . . . . .
H14 H 0.3626 0.4087 0.0461 0.048 Uiso 1 1 calc R U . . .
C15 C 0.33813(12) 0.52092(12) 0.06251(5) 0.0430(4) Uani 1 1 d . . . . .
H15 H 0.2952 0.5357 0.0473 0.052 Uiso 1 1 calc R U . . .
C21 C 0.36322(8) 0.56393(8) 0.19441(4) 0.0231(3) Uani 1 1 d . . . . .
C22 C 0.42526(9) 0.60863(8) 0.18839(4) 0.0259(3) Uani 1 1 d . . . . .
C23 C 0.48819(10) 0.59673(10) 0.20942(5) 0.0345(4) Uani 1 1 d . . . . .
H23 H 0.5317 0.6250 0.2050 0.041 Uiso 1 1 calc R U . . .
C24 C 0.48862(11) 0.54468(10) 0.23652(5) 0.0405(4) Uani 1 1 d . . . . .
C25 C 0.42425(12) 0.50477(10) 0.24321(5) 0.0385(4) Uani 1 1 d . . . . .
H25 H 0.4235 0.4707 0.2625 0.046 Uiso 1 1 calc R U . . .
C26 C 0.36068(10) 0.51312(9) 0.22249(4) 0.0290(3) Uani 1 1 d . . . . .
C27A C 0.42404(10) 0.67219(9) 0.16264(5) 0.0319(3) Uani 1 1 d . . . . .
H22A H 0.3822 0.6662 0.1463 0.048 Uiso 1 1 calc R U . . .
H22B H 0.4706 0.6730 0.1492 0.048 Uiso 1 1 calc R U . . .
H22C H 0.4186 0.7189 0.1757 0.048 Uiso 1 1 calc R U . . .
C28 C 0.55777(14) 0.53275(14) 0.25890(7) 0.0626(7) Uani 1 1 d . . . . .
H28A H 0.5928 0.5734 0.2547 0.094 Uiso 1 1 calc R U . . .
H28B H 0.5810 0.4856 0.2523 0.094 Uiso 1 1 calc R U . . .
H28C H 0.5441 0.5316 0.2841 0.094 Uiso 1 1 calc R U . . .
C29 C 0.29103(12) 0.47048(10) 0.23082(5) 0.0395(4) Uani 1 1 d . . . . .
H29A H 0.3012 0.4345 0.2497 0.059 Uiso 1 1 calc R U . . .
H29B H 0.2743 0.4442 0.2095 0.059 Uiso 1 1 calc R U . . .
H29C H 0.2523 0.5050 0.2386 0.059 Uiso 1 1 calc R U . . .
C31 C 0.14670(8) 0.53542(9) 0.11449(4) 0.0259(3) Uani 1 1 d . . . . .
C32 C 0.13442(9) 0.58049(10) 0.08494(4) 0.0314(3) Uani 1 1 d . . . . .
C33 C 0.07730(10) 0.55994(12) 0.06184(5) 0.0389(4) Uani 1 1 d . . . . .
H33 H 0.0686 0.5888 0.0411 0.047 Uiso 1 1 calc R U . . .
C34 C 0.03296(10) 0.49840(12) 0.06834(5) 0.0415(4) Uani 1 1 d . . . . .
C35 C 0.04641(10) 0.45626(11) 0.09831(5) 0.0381(4) Uani 1 1 d . . . . .
H35 H 0.0163 0.4140 0.1027 0.046 Uiso 1 1 calc R U . . .
C36 C 0.10269(9) 0.47367(10) 0.12223(4) 0.0308(3) Uani 1 1 d . . . . .
C37 C 0.17757(11) 0.65090(11) 0.07890(5) 0.0418(4) Uani 1 1 d . . . . .
H37A H 0.2308 0.6404 0.0805 0.063 Uiso 1 1 calc R U . . .
H37B H 0.1639 0.6875 0.0970 0.063 Uiso 1 1 calc R U . . .
H37C H 0.1660 0.6706 0.0553 0.063 Uiso 1 1 calc R U . . .
C38 C -0.03087(13) 0.47908(17) 0.04397(7) 0.0641(7) Uani 1 1 d . . . . .
H38B H -0.0760 0.4718 0.0581 0.096 Uiso 1 1 calc R U . . .
H38C H -0.0193 0.4333 0.0310 0.096 Uiso 1 1 calc R U . . .
H38A H -0.0387 0.5196 0.0270 0.096 Uiso 1 1 calc R U . . .
C39 C 0.11313(11) 0.42792(11) 0.15510(5) 0.0403(4) Uani 1 1 d . . . . .
H39B H 0.1293 0.3779 0.1485 0.061 Uiso 1 1 calc R U . . .
H39A H 0.0661 0.4249 0.1681 0.061 Uiso 1 1 calc R U . . .
H39C H 0.1508 0.4511 0.1703 0.061 Uiso 1 1 calc R U . . .
C41 C 0.0000 0.7500 0.01768(9) 0.0544(8) Uani 1 2 d S T P . .
H41 H 0.0000 0.7500 0.0429 0.065 Uiso 1 2 calc R U P . .
C42 C -0.05555(13) 0.71450(15) -0.00051(7) 0.0574(6) Uani 1 1 d . . . . .
H42 H -0.0939 0.6899 0.0122 0.069 Uiso 1 1 calc R U . . .
C43 C -0.05609(13) 0.71431(15) -0.03713(7) 0.0584(6) Uani 1 1 d . . . . .
H43 H -0.0947 0.6898 -0.0497 0.070 Uiso 1 1 calc R U . . .
C44 C 0.0000 0.7500 -0.05533(9) 0.0569(8) Uani 1 2 d S T P . .
H44 H 0.0000 0.7500 -0.0806 0.068 Uiso 1 2 calc R U P . .
C51 C -0.0053(2) 0.7140(4) 0.13465(10) 0.143(4) Uani 1 1 d . . . . .
H51 H -0.0087 0.6884 0.1127 0.172 Uiso 1 1 calc R U . . .
C52 C -0.01164(14) 0.6751(2) 0.16560(13) 0.1026(14) Uani 1 1 d . . . . .
H52 H -0.0197 0.6230 0.1653 0.123 Uiso 1 1 calc R U . . .
C53 C -0.00610(14) 0.71294(16) 0.19727(8) 0.0672(7) Uani 1 1 d . . . . .
H53 H -0.0108 0.6870 0.2191 0.081 Uiso 1 1 calc R U . . .
N1 N 0.29561(7) 0.57585(7) 0.17435(3) 0.0218(2) Uani 1 1 d . . . . .
N2 N 0.20008(7) 0.55922(7) 0.14079(3) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.38829(9) 0.37389(8) 0.17122(4) 0.0502(4) Uani 1 1 d . . . . .
O2 O 0.22122(8) 0.35739(8) 0.09350(4) 0.0527(4) Uani 1 1 d . . . . .
O3 O 0.30502(6) 0.69583(6) 0.22782(3) 0.0306(2) Uani 1 1 d . . . . .
O4 O 0.17984(6) 0.69591(7) 0.22812(3) 0.0299(2) Uani 1 1 d . . . . .
Mn1 Mn 0.33161(2) 0.46883(2) 0.11409(2) 0.02335(7) Uani 1 1 d . . . . .
H4 H 0.1847(12) 0.7291(12) 0.2422(6) 0.040 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.163(2) . ?
C1 Mn1 1.7710(18) . ?
C2 O2 1.165(2) . ?
C2 Mn1 1.7734(18) . ?
C3 N1 1.3825(18) . ?
C3 N2 1.3887(19) . ?
C3 Mn1 1.9808(15) . ?
C4 C5 1.345(2) . ?
C4 N1 1.3977(18) . ?
C4 C6 1.462(2) . ?
C5 N2 1.3755(19) . ?
C5 H5 0.9500 . ?
C6 O3 1.2226(19) . ?
C6 O4 1.3187(18) . ?
C11 C15 1.411(3) . ?
C11 C12 1.414(3) . ?
C11 Mn1 2.1681(17) . ?
C11 H11 1.0000 . ?
C12 C13 1.429(2) . ?
C12 Mn1 2.1518(17) . ?
C12 H12 1.0000 . ?
C13 C14 1.412(3) . ?
C13 Mn1 2.1268(17) . ?
C13 H13 1.0000 . ?
C14 C15 1.417(3) . ?
C14 Mn1 2.1311(17) . ?
C14 H14 1.0000 . ?
C15 Mn1 2.1599(18) . ?
C15 H15 1.0000 . ?
C21 C22 1.396(2) . ?
C21 C26 1.399(2) . ?
C21 N1 1.4495(19) . ?
C22 C23 1.400(2) . ?
C22 C27A 1.501(2) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 C28 1.520(3) . ?
C25 C26 1.394(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.505(3) . ?
C27A H22A 0.9800 . ?
C27A H22B 0.9800 . ?
C27A H22C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.395(2) . ?
C31 C36 1.397(2) . ?
C31 N2 1.4453(19) . ?
C32 C33 1.398(2) . ?
C32 C37 1.505(3) . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 C38 1.512(3) . ?
C35 C36 1.392(2) . ?
C35 H35 0.9500 . ?
C36 C39 1.499(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.371(3) 6_464 ?
C41 C42 1.371(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 H43 0.9500 . ?
C44 C43 1.380(3) 6_464 ?
C44 H44 0.9500 . ?
C51 C51 1.312(12) 6_464 ?
C51 C52 1.365(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(5) . ?
C52 H52 0.9500 . ?
C53 C53 1.353(6) 6_464 ?
C53 H53 0.9500 . ?
O4 H4 0.80(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 175.46(15) . . ?
O2 C2 Mn1 171.37(16) . . ?
N1 C3 N2 102.18(12) . . ?
N1 C3 Mn1 129.08(11) . . ?
N2 C3 Mn1 128.55(10) . . ?
C5 C4 N1 106.97(13) . . ?
C5 C4 C6 127.28(14) . . ?
N1 C4 C6 125.49(13) . . ?
C4 C5 N2 107.05(13) . . ?
C4 C5 H5 126.5 . . ?
N2 C5 H5 126.5 . . ?
O3 C6 O4 125.09(14) . . ?
O3 C6 C4 123.21(14) . . ?
O4 C6 C4 111.69(13) . . ?
C15 C11 C12 108.61(17) . . ?
C15 C11 Mn1 70.66(11) . . ?
C12 C11 Mn1 70.27(10) . . ?
C15 C11 H11 125.7 . . ?
C12 C11 H11 125.7 . . ?
Mn1 C11 H11 125.7 . . ?
C11 C12 C13 107.56(17) . . ?
C11 C12 Mn1 71.52(10) . . ?
C13 C12 Mn1 69.54(10) . . ?
C11 C12 H12 126.2 . . ?
C13 C12 H12 126.2 . . ?
Mn1 C12 H12 126.2 . . ?
C14 C13 C12 107.62(17) . . ?
C14 C13 Mn1 70.80(10) . . ?
C12 C13 Mn1 71.43(10) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Mn1 C13 H13 126.1 . . ?
C13 C14 C15 108.49(17) . . ?
C13 C14 Mn1 70.47(10) . . ?
C15 C14 Mn1 71.82(10) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
Mn1 C14 H14 125.7 . . ?
C11 C15 C14 107.71(18) . . ?
C11 C15 Mn1 71.29(10) . . ?
C14 C15 Mn1 69.62(10) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Mn1 C15 H15 126.1 . . ?
C22 C21 C26 121.75(14) . . ?
C22 C21 N1 120.19(13) . . ?
C26 C21 N1 117.59(14) . . ?
C21 C22 C23 117.94(15) . . ?
C21 C22 C27A 122.23(14) . . ?
C23 C22 C27A 119.62(15) . . ?
C24 C23 C22 121.65(17) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.66(16) . . ?
C23 C24 C28 120.6(2) . . ?
C25 C24 C28 120.8(2) . . ?
C24 C25 C26 121.95(16) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 117.81(16) . . ?
C25 C26 C29 120.91(16) . . ?
C21 C26 C29 121.26(15) . . ?
C22 C27A H22A 109.5 . . ?
C22 C27A H22B 109.5 . . ?
H22A C27A H22B 109.5 . . ?
C22 C27A H22C 109.5 . . ?
H22A C27A H22C 109.5 . . ?
H22B C27A H22C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 122.66(15) . . ?
C32 C31 N2 118.63(14) . . ?
C36 C31 N2 118.12(14) . . ?
C31 C32 C33 117.33(16) . . ?
C31 C32 C37 121.96(15) . . ?
C33 C32 C37 120.63(16) . . ?
C34 C33 C32 121.71(17) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.82(16) . . ?
C35 C34 C38 120.17(19) . . ?
C33 C34 C38 121.0(2) . . ?
C34 C35 C36 122.16(17) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C31 117.27(16) . . ?
C35 C36 C39 120.11(16) . . ?
C31 C36 C39 122.60(15) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
C42 C41 C42 120.1(3) 6_464 . ?
C42 C41 H41 120.0 6_464 . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.4(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 119.3(2) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C43 120.5(3) 6_464 . ?
C43 C44 H44 119.8 6_464 . ?
C43 C44 H44 119.8 . . ?
C51 C51 C52 121.4(3) 6_464 . ?
C51 C51 H51 119.3 6_464 . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 118.6(4) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C53 C53 C52 120.0(2) 6_464 . ?
C53 C53 H53 120.0 6_464 . ?
C52 C53 H53 120.0 . . ?
C3 N1 C4 111.46(12) . . ?
C3 N1 C21 125.99(12) . . ?
C4 N1 C21 121.39(12) . . ?
C5 N2 C3 112.33(12) . . ?
C5 N2 C31 119.55(12) . . ?
C3 N2 C31 128.09(12) . . ?
C6 O4 H4 110.1(15) . . ?
C1 Mn1 C2 91.81(9) . . ?
C1 Mn1 C3 94.58(7) . . ?
C2 Mn1 C3 98.78(7) . . ?
C1 Mn1 C13 90.37(8) . . ?
C2 Mn1 C13 115.24(7) . . ?
C3 Mn1 C13 145.46(7) . . ?
C1 Mn1 C14 119.24(8) . . ?
C2 Mn1 C14 87.53(8) . . ?
C3 Mn1 C14 145.50(7) . . ?
C13 Mn1 C14 38.73(8) . . ?
C1 Mn1 C12 98.02(8) . . ?
C2 Mn1 C12 151.96(7) . . ?
C3 Mn1 C12 106.48(6) . . ?
C13 Mn1 C12 39.03(7) . . ?
C14 Mn1 C12 64.74(7) . . ?
C1 Mn1 C15 155.05(8) . . ?
C2 Mn1 C15 97.05(8) . . ?
C3 Mn1 C15 106.96(7) . . ?
C13 Mn1 C15 64.76(8) . . ?
C14 Mn1 C15 38.56(8) . . ?
C12 Mn1 C15 64.29(8) . . ?
C1 Mn1 C11 133.73(8) . . ?
C2 Mn1 C11 133.45(8) . . ?
C3 Mn1 C11 88.15(7) . . ?
C13 Mn1 C11 64.56(7) . . ?
C14 Mn1 C11 64.16(7) . . ?
C12 Mn1 C11 38.21(7) . . ?
C15 Mn1 C11 38.05(7) . . ?
####################################################################### 
# 
# 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_complex_4
_database_code_depnum_ccdc_archive 'CCDC 1481173'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_date             2016-05-08T20:34:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C156 H152 Cu3 Mn4 N18 O20'
_chemical_formula_moiety         'C144 H134 Cu3 Mn4 N12 O20, 6(C2 H3 N)'
_chemical_formula_weight         3009.37
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3188(8)
_cell_length_b                   16.5533(9)
_cell_length_c                   17.9688(11)
_cell_angle_alpha                104.502(2)
_cell_angle_beta                 102.667(2)
_cell_angle_gamma                101.546(2)
_cell_volume                     3603.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.80
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1561

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.876

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Smart / APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_number            150778
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             19080
_reflns_number_gt                12333
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²+5.9118P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19080
_refine_ls_number_parameters     917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.924
_refine_diff_density_min         -2.109
_refine_diff_density_rms         0.098

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_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
C7 C 0.3255(2) 0.57883(19) -0.0940(2) 0.0219(7) Uani 1 1 d . . . . .
C8 C 0.2411(3) 0.5368(2) -0.0619(2) 0.0314(8) Uani 1 1 d . . . . .
H8A H 0.1736 0.5492 -0.0832 0.047 Uiso 1 1 calc R U . . .
H8B H 0.2633 0.5597 -0.0032 0.047 Uiso 1 1 calc R U . . .
H8C H 0.2314 0.474 -0.0782 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3101(3) 0.3018(2) -0.50912(19) 0.0267(7) Uani 1 1 d . . . . .
C12 C 1.1097(2) 0.8766(2) 0.05862(19) 0.0219(7) Uani 1 1 d . . . . .
C21 C 0.4400(3) 0.2132(2) -0.5046(2) 0.0308(8) Uani 1 1 d . . . . .
C22 C 1.1778(3) 0.8959(2) 0.2048(2) 0.0266(7) Uani 1 1 d . . . . .
C31 C 0.4065(2) 0.2774(2) -0.36035(19) 0.0202(6) Uani 1 1 d . . . . .
C32 C 0.9904(2) 0.75887(18) 0.11840(17) 0.0138(5) Uani 1 1 d . . . . .
C41 C 0.4916(2) 0.3840(2) -0.23932(18) 0.0196(6) Uani 1 1 d . . . . .
C42 C 0.8103(2) 0.69154(18) 0.08081(17) 0.0143(6) Uani 1 1 d . . . . .
C51 C 0.5074(2) 0.3095(2) -0.23053(19) 0.0216(6) Uani 1 1 d . . . . .
H51 H 0.546 0.3018 -0.1828 0.026 Uiso 1 1 calc R U . . .
C52 C 0.8479(2) 0.70382(18) 0.15927(18) 0.0160(6) Uani 1 1 d . . . . .
H52 H 0.8076 0.6874 0.1932 0.019 Uiso 1 1 calc R U . . .
C61 C 0.5216(2) 0.4676(2) -0.17405(18) 0.0193(6) Uani 1 1 d . . . . .
C62 C 0.6978(2) 0.65163(18) 0.02849(17) 0.0145(6) Uani 1 1 d . . . . .
C71 C 0.5882(3) 0.6869(2) -0.2512(2) 0.0286(7) Uani 1 1 d . . . . .
H71 H 0.576 0.6267 -0.2763 0.034 Uiso 1 1 calc R U . . .
C72 C 0.6263(3) 0.7464(3) -0.2898(2) 0.0329(8) Uani 1 1 d . . . . .
H72 H 0.6372 0.7256 -0.3409 0.04 Uiso 1 1 calc R U . . .
C73 C 0.6476(3) 0.8332(2) -0.2539(2) 0.0320(8) Uani 1 1 d . . . . .
H73 H 0.6737 0.8732 -0.2795 0.038 Uiso 1 1 calc R U . . .
C74 C 0.6306(2) 0.8629(2) -0.1788(2) 0.0260(7) Uani 1 1 d . . . . .
C75 C 0.6532(3) 0.9524(2) -0.1334(2) 0.0306(8) Uani 1 1 d . . . . .
H75 H 0.6811 0.9959 -0.155 0.037 Uiso 1 1 calc R U . . .
C76 C 0.6360(3) 0.9765(2) -0.0614(2) 0.0285(8) Uani 1 1 d . . . . .
H76 H 0.6537 1.0364 -0.0325 0.034 Uiso 1 1 calc R U . . .
C77 C 0.5909(2) 0.9130(2) -0.0270(2) 0.0232(7) Uani 1 1 d . . . . .
C78 C 0.5695(2) 0.9335(2) 0.0474(2) 0.0261(7) Uani 1 1 d . . . . .
H78 H 0.5857 0.9921 0.0795 0.031 Uiso 1 1 calc R U . . .
C79 C 0.5245(2) 0.8673(2) 0.0730(2) 0.0252(7) Uani 1 1 d . . . . .
H79 H 0.5084 0.88 0.1229 0.03 Uiso 1 1 calc R U . . .
C80 C 0.5023(2) 0.7809(2) 0.02557(19) 0.0230(7) Uani 1 1 d . . . . .
H80 H 0.471 0.7359 0.0442 0.028 Uiso 1 1 calc R U . . .
C81 C 0.5672(2) 0.82513(19) -0.07027(19) 0.0195(6) Uani 1 1 d . . . . .
C82 C 0.5890(2) 0.7997(2) -0.14548(19) 0.0207(6) Uani 1 1 d . . . . .
C100 C 0.2798(5) 0.7845(3) -0.1761(3) 0.0672(12) Uani 1 1 d . . . . .
C101 C 0.2406(5) 0.7126(3) -0.2524(3) 0.0672(12) Uani 1 1 d . . . . .
H10A H 0.2089 0.7336 -0.2958 0.101 Uiso 1 1 calc R U . . .
H10B H 0.1866 0.6658 -0.2477 0.101 Uiso 1 1 calc R U . . .
H10C H 0.3004 0.6907 -0.264 0.101 Uiso 1 1 calc R U . . .
C102 C 1.1031(4) 0.8924(3) 0.7571(3) 0.0459(10) Uani 1 1 d . . . . .
C103 C 1.1057(4) 0.9358(3) 0.8385(3) 0.0626(13) Uani 1 1 d . . . . .
H10D H 1.0409 0.9554 0.838 0.094 Uiso 1 1 calc R U . . .
H10E H 1.1687 0.9858 0.8624 0.094 Uiso 1 1 calc R U . . .
H10F H 1.1092 0.8954 0.87 0.094 Uiso 1 1 calc R U . . .
C104 C 0.0238(4) 0.4251(4) -0.5790(3) 0.0565(13) Uani 1 1 d . . . . .
C105 C 0.0334(4) 0.3584(3) -0.5398(3) 0.0555(12) Uani 1 1 d . . . . .
H10G H 0.1087 0.3587 -0.5229 0.083 Uiso 1 1 calc R U . . .
H10H H -0.0084 0.3015 -0.5774 0.083 Uiso 1 1 calc R U . . .
H10I H 0.0065 0.3704 -0.4927 0.083 Uiso 1 1 calc R U . . .
C111 C 0.2060(3) 0.1276(3) -0.4399(2) 0.0398(10) Uani 1 1 d . . . . .
H111 H 0.2022 0.1344 -0.3866 0.048 Uiso 1 1 calc R U . . .
C112 C 1.2328(3) 0.7273(3) 0.1585(2) 0.0337(8) Uani 1 1 d . . . . .
H112 H 1.2418 0.7184 0.2095 0.04 Uiso 1 1 calc R U . . .
C121 C 0.1518(3) 0.1641(3) -0.4933(3) 0.0448(10) Uani 1 1 d . . . . .
H121 H 0.1059 0.2 -0.4827 0.054 Uiso 1 1 calc R U . . .
C122 C 1.1544(3) 0.6764(2) 0.0880(2) 0.0322(8) Uani 1 1 d . . . . .
H122 H 1.1002 0.6267 0.083 0.039 Uiso 1 1 calc R U . . .
C131 C 0.1785(3) 0.1371(3) -0.5665(2) 0.0432(10) Uani 1 1 d . . . . .
H131 H 0.1533 0.1518 -0.6137 0.052 Uiso 1 1 calc R U . . .
C132 C 1.1682(3) 0.7106(2) 0.0248(2) 0.0296(8) Uani 1 1 d . . . . .
H132 H 1.1256 0.6885 -0.0295 0.036 Uiso 1 1 calc R U . . .
C141 C 0.2491(3) 0.0849(2) -0.5567(2) 0.0418(10) Uani 1 1 d . . . . .
H141 H 0.2795 0.0581 -0.5961 0.05 Uiso 1 1 calc R U . . .
C142 C 1.2579(3) 0.7842(2) 0.0584(2) 0.0276(7) Uani 1 1 d . . . . .
H142 H 1.2865 0.8199 0.0299 0.033 Uiso 1 1 calc R U . . .
C151 C 0.2666(3) 0.0793(2) -0.4773(2) 0.0374(9) Uani 1 1 d . . . . .
H151 H 0.3111 0.0486 -0.454 0.045 Uiso 1 1 calc R U . . .
C152 C 1.2976(2) 0.7957(2) 0.1399(2) 0.0285(8) Uani 1 1 d . . . . .
H152 H 1.3568 0.8407 0.1766 0.034 Uiso 1 1 calc R U . . .
C211 C 0.3964(2) 0.4279(2) -0.35366(17) 0.0195(6) Uani 1 1 d . . . . .
C212 C 0.8928(2) 0.72266(19) -0.02579(18) 0.0175(6) Uani 1 1 d . . . . .
C221 C 0.2983(3) 0.4428(2) -0.35090(19) 0.0234(7) Uani 1 1 d . . . . .
C222 C 0.8995(2) 0.6481(2) -0.07952(19) 0.0235(7) Uani 1 1 d . . . . .
C231 C 0.2677(3) 0.5050(2) -0.3838(2) 0.0266(7) Uani 1 1 d . . . . .
H231 H 0.2007 0.5161 -0.3827 0.032 Uiso 1 1 calc R U . . .
C232 C 0.8960(3) 0.6486(3) -0.1567(2) 0.0323(8) Uani 1 1 d . . . . .
H232 H 0.9024 0.599 -0.1937 0.039 Uiso 1 1 calc R U . . .
C241 C 0.3327(3) 0.5513(2) -0.4183(2) 0.0278(7) Uani 1 1 d . . . . .
C242 C 0.8835(3) 0.7197(3) -0.1820(2) 0.0338(9) Uani 1 1 d . . . . .
C251 C 0.4314(3) 0.5362(2) -0.41791(19) 0.0270(7) Uani 1 1 d . . . . .
H251 H 0.4768 0.5683 -0.4406 0.032 Uiso 1 1 calc R U . . .
C252 C 0.8722(3) 0.7909(2) -0.1282(2) 0.0293(8) Uani 1 1 d . . . . .
H252 H 0.8622 0.8393 -0.1453 0.035 Uiso 1 1 calc R U . . .
C261 C 0.4661(3) 0.4750(2) -0.38497(18) 0.0221(7) Uani 1 1 d . . . . .
C262 C 0.8753(2) 0.7937(2) -0.04945(19) 0.0211(6) Uani 1 1 d . . . . .
C271 C 0.2278(3) 0.3949(2) -0.3120(2) 0.0299(8) Uani 1 1 d . . . . .
H27A H 0.2128 0.3323 -0.3374 0.045 Uiso 1 1 calc R U . . .
H27B H 0.1605 0.4114 -0.3186 0.045 Uiso 1 1 calc R U . . .
H27C H 0.2641 0.4096 -0.2548 0.045 Uiso 1 1 calc R U . . .
C272 C 0.9044(3) 0.5667(2) -0.0570(2) 0.0326(8) Uani 1 1 d . . . . .
H27D H 0.8343 0.5242 -0.0803 0.049 Uiso 1 1 calc R U . . .
H27E H 0.9244 0.5806 0.0015 0.049 Uiso 1 1 calc R U . . .
H27F H 0.9578 0.5424 -0.0776 0.049 Uiso 1 1 calc R U . . .
C281 C 0.2958(3) 0.6169(3) -0.4550(3) 0.0413(9) Uani 1 1 d . . . . .
H28A H 0.3573 0.6655 -0.4463 0.062 Uiso 1 1 calc R U . . .
H28B H 0.244 0.6383 -0.4299 0.062 Uiso 1 1 calc R U . . .
H28C H 0.2621 0.5895 -0.5127 0.062 Uiso 1 1 calc R U . . .
C282 C 0.8817(4) 0.7178(3) -0.2670(2) 0.0520(12) Uani 1 1 d . . . . .
H28D H 0.8675 0.7709 -0.2759 0.078 Uiso 1 1 calc R U . . .
H28E H 0.8255 0.6675 -0.3048 0.078 Uiso 1 1 calc R U . . .
H28F H 0.9511 0.7137 -0.2753 0.078 Uiso 1 1 calc R U . . .
C291 C 0.5748(3) 0.4611(2) -0.3819(2) 0.0293(8) Uani 1 1 d . . . . .
H29A H 0.6152 0.4725 -0.326 0.044 Uiso 1 1 calc R U . . .
H29B H 0.6131 0.5005 -0.4052 0.044 Uiso 1 1 calc R U . . .
H29C H 0.5671 0.401 -0.4123 0.044 Uiso 1 1 calc R U . . .
C292 C 0.8561(3) 0.8684(2) 0.0077(2) 0.0269(7) Uani 1 1 d . . . . .
H29D H 0.7878 0.8494 0.0186 0.04 Uiso 1 1 calc R U . . .
H29E H 0.8541 0.9154 -0.0162 0.04 Uiso 1 1 calc R U . . .
H29F H 0.914 0.8891 0.0579 0.04 Uiso 1 1 calc R U . . .
C311 C 0.4461(2) 0.1556(2) -0.30719(19) 0.0228(7) Uani 1 1 d . . . . .
C312 C 1.0197(2) 0.7668(2) 0.26432(17) 0.0183(6) Uani 1 1 d . . . . .
C321 C 0.3709(3) 0.1200(2) -0.27200(19) 0.0238(7) Uani 1 1 d . . . . .
C322 C 1.0575(2) 0.7020(2) 0.28968(19) 0.0228(7) Uani 1 1 d . . . . .
C331 C 0.3565(3) 0.0331(2) -0.2750(2) 0.0268(7) Uani 1 1 d . . . . .
H331 H 0.3046 0.0075 -0.2529 0.032 Uiso 1 1 calc R U . . .
C332 C 1.1152(3) 0.7240(2) 0.3700(2) 0.0321(8) Uani 1 1 d . . . . .
H332 H 1.143 0.6817 0.3883 0.038 Uiso 1 1 calc R U . . .
C341 C 0.4166(3) -0.0167(2) -0.3097(2) 0.0284(7) Uani 1 1 d . . . . .
C342 C 1.1335(3) 0.8048(2) 0.4237(2) 0.0340(9) Uani 1 1 d . . . . .
C351 C 0.4921(3) 0.0216(2) -0.3412(2) 0.0283(7) Uani 1 1 d . . . . .
H351 H 0.5337 -0.0122 -0.3645 0.034 Uiso 1 1 calc R U . . .
C352 C 1.0909(3) 0.8658(2) 0.3966(2) 0.0289(8) Uani 1 1 d . . . . .
H352 H 1.1015 0.9211 0.4335 0.035 Uiso 1 1 calc R U . . .
C361 C 0.5097(3) 0.1086(2) -0.3402(2) 0.0262(7) Uani 1 1 d . . . . .
C362 C 1.0329(2) 0.8484(2) 0.31667(18) 0.0216(7) Uani 1 1 d . . . . .
C371 C 0.3102(3) 0.1739(2) -0.2290(2) 0.0294(8) Uani 1 1 d . . . . .
H37A H 0.2536 0.1361 -0.2168 0.044 Uiso 1 1 calc R U . . .
H37B H 0.2783 0.2053 -0.2631 0.044 Uiso 1 1 calc R U . . .
H37C H 0.3591 0.2155 -0.1789 0.044 Uiso 1 1 calc R U . . .
C372 C 1.0372(3) 0.6120(2) 0.2356(2) 0.0285(7) Uani 1 1 d . . . . .
H37D H 1.0994 0.607 0.2159 0.043 Uiso 1 1 calc R U . . .
H37E H 0.9742 0.5994 0.19 0.043 Uiso 1 1 calc R U . . .
H37F H 1.0245 0.5706 0.2653 0.043 Uiso 1 1 calc R U . . .
C381 C 0.3987(3) -0.1102(2) -0.3097(2) 0.0357(8) Uani 1 1 d . . . . .
H38A H 0.4352 -0.14 -0.3452 0.054 Uiso 1 1 calc R U . . .
H38B H 0.3219 -0.1392 -0.3289 0.054 Uiso 1 1 calc R U . . .
H38C H 0.4274 -0.1117 -0.2552 0.054 Uiso 1 1 calc R U . . .
C382 C 1.1991(4) 0.8271(3) 0.5096(2) 0.0495(12) Uani 1 1 d . . . . .
H38D H 1.1961 0.7739 0.5247 0.074 Uiso 1 1 calc R U . . .
H38E H 1.1704 0.8661 0.5446 0.074 Uiso 1 1 calc R U . . .
H38F H 1.2735 0.8558 0.5151 0.074 Uiso 1 1 calc R U . . .
C391 C 0.5957(3) 0.1472(3) -0.3731(2) 0.0344(8) Uani 1 1 d . . . . .
H39A H 0.601 0.209 -0.3642 0.052 Uiso 1 1 calc R U . . .
H39B H 0.578 0.1175 -0.4307 0.052 Uiso 1 1 calc R U . . .
H39C H 0.6642 0.1403 -0.3457 0.052 Uiso 1 1 calc R U . . .
C392 C 0.9871(3) 0.9160(2) 0.2905(2) 0.0263(7) Uani 1 1 d . . . . .
H39D H 0.9643 0.8991 0.2318 0.039 Uiso 1 1 calc R U . . .
H39E H 1.0417 0.9719 0.3116 0.039 Uiso 1 1 calc R U . . .
H39F H 0.9255 0.9213 0.3109 0.039 Uiso 1 1 calc R U . . .
N3 N 0.5691(2) 0.71298(17) -0.18134(16) 0.0218(6) Uani 1 1 d . . . . .
N4 N 0.52355(19) 0.76005(16) -0.04382(15) 0.0183(5) Uani 1 1 d . . . . .
N7 N 0.3120(3) 0.8403(2) -0.1199(2) 0.0421(8) Uani 1 1 d . . . . .
N8 N 1.1012(3) 0.8578(3) 0.6929(3) 0.0586(11) Uani 1 1 d . . . . .
N9 N 0.0168(4) 0.4772(3) -0.6098(3) 0.0750(14) Uani 1 1 d . . . . .
N11 N 0.4303(2) 0.36429(16) -0.31910(15) 0.0190(5) Uani 1 1 d . . . . .
N12 N 0.89846(18) 0.72538(15) 0.05610(14) 0.0133(5) Uani 1 1 d . . . . .
N21 N 0.4579(2) 0.24534(17) -0.30307(15) 0.0204(5) Uani 1 1 d . . . . .
N22 N 0.95604(18) 0.74467(16) 0.18227(14) 0.0147(5) Uani 1 1 d . . . . .
O5 O 0.3043(2) 0.60964(17) -0.14854(16) 0.0390(6) Uani 1 1 d . . . . .
O6 O 0.42360(15) 0.58117(13) -0.05973(12) 0.0163(4) Uani 1 1 d . . . . .
O11 O 0.2944(2) 0.35092(16) -0.54384(14) 0.0354(6) Uani 1 1 d . . . . .
O12 O 1.10138(19) 0.92475(16) 0.02211(16) 0.0351(6) Uani 1 1 d . . . . .
O21 O 0.5133(2) 0.2133(2) -0.53004(18) 0.0483(7) Uani 1 1 d . . . . .
O22 O 1.2152(2) 0.95760(17) 0.26057(15) 0.0393(7) Uani 1 1 d . . . . .
O31 O 0.55823(16) 0.46445(13) -0.10471(11) 0.0165(4) Uani 1 1 d . . . . .
O32 O 0.63572(15) 0.61262(13) 0.06009(12) 0.0165(4) Uani 1 1 d . . . . .
O41 O 0.50529(18) 0.53284(13) -0.19387(12) 0.0217(5) Uani 1 1 d . . . . .
O42 O 0.67603(15) 0.66078(13) -0.03931(12) 0.0183(4) Uani 1 1 d . . . . .
Mn1 Mn 0.32262(4) 0.21233(3) -0.47446(3) 0.02292(12) Uani 1 1 d . . . . .
Mn2 Mn 1.13929(3) 0.80749(3) 0.11658(3) 0.01662(11) Uani 1 1 d . . . . .
Cu1 Cu 0.5 0.5 0 0.02620(14) Uani 1 2 d S . P . .
Cu2 Cu 0.51650(3) 0.64076(2) -0.11380(2) 0.01619(9) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C7 O5 1.220(4) . ?
C7 O6 1.305(4) . ?
C7 C8 1.501(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C11 O11 1.166(4) . ?
C11 Mn1 1.767(4) . ?
C12 O12 1.159(4) . ?
C12 Mn2 1.774(3) . ?
C21 O21 1.165(4) . ?
C21 Mn1 1.762(4) . ?
C22 O22 1.167(4) . ?
C22 Mn2 1.760(4) . ?
C31 N11 1.379(4) . ?
C31 N21 1.385(4) . ?
C31 Mn1 2.005(3) . ?
C32 N12 1.369(4) . ?
C32 N22 1.380(4) . ?
C32 Mn2 1.996(3) . ?
C41 C51 1.334(4) . ?
C41 N11 1.405(4) . ?
C41 C61 1.486(4) . ?
C42 C52 1.336(4) . ?
C42 N12 1.407(3) . ?
C42 C62 1.496(4) . ?
C51 N21 1.382(4) . ?
C51 H51 0.95 . ?
C52 N22 1.382(3) . ?
C52 H52 0.95 . ?
C61 O31 1.253(4) . ?
C61 O41 1.263(4) . ?
C62 O42 1.244(3) . ?
C62 O32 1.265(3) . ?
C71 N3 1.319(4) . ?
C71 C72 1.416(5) . ?
C71 H71 0.95 . ?
C72 C73 1.362(5) . ?
C72 H72 0.95 . ?
C73 C74 1.399(5) . ?
C73 H73 0.95 . ?
C74 C82 1.410(4) . ?
C74 C75 1.436(5) . ?
C75 C76 1.339(5) . ?
C75 H75 0.95 . ?
C76 C77 1.444(4) . ?
C76 H76 0.95 . ?
C77 C81 1.400(4) . ?
C77 C78 1.401(5) . ?
C78 C79 1.370(5) . ?
C78 H78 0.95 . ?
C79 C80 1.404(5) . ?
C79 H79 0.95 . ?
C80 N4 1.316(4) . ?
C80 H80 0.95 . ?
C81 N4 1.361(4) . ?
C81 C82 1.422(5) . ?
C82 N3 1.362(4) . ?
C100 N7 1.115(6) . ?
C100 C101 1.478(7) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 N8 1.144(6) . ?
C102 C103 1.449(7) . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
C104 N9 1.142(7) . ?
C104 C105 1.463(8) . ?
C105 H10G 0.98 . ?
C105 H10H 0.98 . ?
C105 H10I 0.98 . ?
C111 C121 1.404(6) . ?
C111 C151 1.404(6) . ?
C111 Mn1 2.181(4) . ?
C111 H111 0.95 . ?
C112 C122 1.392(6) . ?
C112 C152 1.436(5) . ?
C112 Mn2 2.152(3) . ?
C112 H112 0.95 . ?
C121 C131 1.425(6) . ?
C121 Mn1 2.175(4) . ?
C121 H121 0.95 . ?
C122 C132 1.421(5) . ?
C122 Mn2 2.161(3) . ?
C122 H122 0.95 . ?
C131 C141 1.411(6) . ?
C131 Mn1 2.142(4) . ?
C131 H131 0.95 . ?
C132 C142 1.417(5) . ?
C132 Mn2 2.154(4) . ?
C132 H132 0.95 . ?
C141 C151 1.423(5) . ?
C141 Mn1 2.138(4) . ?
C141 H141 0.95 . ?
C142 C152 1.394(5) . ?
C142 Mn2 2.123(3) . ?
C142 H142 0.95 . ?
C151 Mn1 2.163(4) . ?
C151 H151 0.95 . ?
C152 Mn2 2.116(3) . ?
C152 H152 0.95 . ?
C211 C221 1.387(5) . ?
C211 C261 1.394(4) . ?
C211 N11 1.447(4) . ?
C212 C262 1.390(4) . ?
C212 C222 1.396(4) . ?
C212 N12 1.446(4) . ?
C221 C231 1.395(5) . ?
C221 C271 1.506(4) . ?
C222 C232 1.380(5) . ?
C222 C272 1.510(5) . ?
C231 C241 1.388(5) . ?
C231 H231 0.95 . ?
C232 C242 1.391(6) . ?
C232 H232 0.95 . ?
C241 C251 1.385(5) . ?
C241 C281 1.513(5) . ?
C242 C252 1.382(5) . ?
C242 C282 1.514(5) . ?
C251 C261 1.399(5) . ?
C251 H251 0.95 . ?
C252 C262 1.395(4) . ?
C252 H252 0.95 . ?
C261 C291 1.503(5) . ?
C262 C292 1.501(5) . ?
C271 H27A 0.98 . ?
C271 H27B 0.98 . ?
C271 H27C 0.98 . ?
C272 H27D 0.98 . ?
C272 H27E 0.98 . ?
C272 H27F 0.98 . ?
C281 H28A 0.98 . ?
C281 H28B 0.98 . ?
C281 H28C 0.98 . ?
C282 H28D 0.98 . ?
C282 H28E 0.98 . ?
C282 H28F 0.98 . ?
C291 H29A 0.98 . ?
C291 H29B 0.98 . ?
C291 H29C 0.98 . ?
C292 H29D 0.98 . ?
C292 H29E 0.98 . ?
C292 H29F 0.98 . ?
C311 C361 1.389(5) . ?
C311 C321 1.406(4) . ?
C311 N21 1.444(4) . ?
C312 C362 1.391(4) . ?
C312 C322 1.404(4) . ?
C312 N22 1.443(4) . ?
C321 C331 1.398(5) . ?
C321 C371 1.505(5) . ?
C322 C332 1.394(5) . ?
C322 C372 1.495(5) . ?
C331 C341 1.389(5) . ?
C331 H331 0.95 . ?
C332 C342 1.379(5) . ?
C332 H332 0.95 . ?
C341 C351 1.381(5) . ?
C341 C381 1.518(5) . ?
C342 C352 1.391(5) . ?
C342 C382 1.508(5) . ?
C351 C361 1.407(5) . ?
C351 H351 0.95 . ?
C352 C362 1.400(4) . ?
C352 H352 0.95 . ?
C361 C391 1.504(5) . ?
C362 C392 1.503(5) . ?
C371 H37A 0.98 . ?
C371 H37B 0.98 . ?
C371 H37C 0.98 . ?
C372 H37D 0.98 . ?
C372 H37E 0.98 . ?
C372 H37F 0.98 . ?
C381 H38A 0.98 . ?
C381 H38B 0.98 . ?
C381 H38C 0.98 . ?
C382 H38D 0.98 . ?
C382 H38E 0.98 . ?
C382 H38F 0.98 . ?
C391 H39A 0.98 . ?
C391 H39B 0.98 . ?
C391 H39C 0.98 . ?
C392 H39D 0.98 . ?
C392 H39E 0.98 . ?
C392 H39F 0.98 . ?
N3 Cu2 2.039(3) . ?
N4 Cu2 2.030(3) . ?
O6 Cu2 1.9915(19) . ?
O6 Cu1 2.187(2) . ?
O31 Cu1 2.1808(19) . ?
O32 Cu1 2.1670(18) . ?
O41 Cu2 1.948(2) . ?
O42 Cu2 2.160(2) . ?
Cu1 O32 2.1670(18) 2_665 ?
Cu1 O31 2.1807(19) 2_665 ?
Cu1 O6 2.187(2) 2_665 ?

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
O5 C7 O6 121.6(3) . . ?
O5 C7 C8 122.3(3) . . ?
O6 C7 C8 116.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C11 Mn1 169.2(3) . . ?
O12 C12 Mn2 173.1(3) . . ?
O21 C21 Mn1 175.1(3) . . ?
O22 C22 Mn2 171.4(3) . . ?
N11 C31 N21 102.1(3) . . ?
N11 C31 Mn1 129.8(2) . . ?
N21 C31 Mn1 128.0(2) . . ?
N12 C32 N22 102.7(2) . . ?
N12 C32 Mn2 129.0(2) . . ?
N22 C32 Mn2 128.2(2) . . ?
C51 C41 N11 106.1(3) . . ?
C51 C41 C61 125.7(3) . . ?
N11 C41 C61 127.8(3) . . ?
C52 C42 N12 105.9(2) . . ?
C52 C42 C62 128.2(2) . . ?
N12 C42 C62 125.9(2) . . ?
C41 C51 N21 108.0(3) . . ?
C41 C51 H51 126 . . ?
N21 C51 H51 126 . . ?
C42 C52 N22 107.8(2) . . ?
C42 C52 H52 126.1 . . ?
N22 C52 H52 126.1 . . ?
O31 C61 O41 127.3(3) . . ?
O31 C61 C41 115.6(3) . . ?
O41 C61 C41 117.2(3) . . ?
O42 C62 O32 127.9(3) . . ?
O42 C62 C42 117.6(2) . . ?
O32 C62 C42 114.6(2) . . ?
N3 C71 C72 121.8(3) . . ?
N3 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 119.3(3) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C73 C74 C82 117.1(3) . . ?
C73 C74 C75 124.9(3) . . ?
C82 C74 C75 118.0(3) . . ?
C76 C75 C74 121.9(3) . . ?
C76 C75 H75 119 . . ?
C74 C75 H75 119 . . ?
C75 C76 C77 121.0(3) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C81 C77 C78 117.6(3) . . ?
C81 C77 C76 118.3(3) . . ?
C78 C77 C76 124.1(3) . . ?
C79 C78 C77 118.7(3) . . ?
C79 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
C78 C79 C80 120.1(3) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
N4 C80 C79 122.2(3) . . ?
N4 C80 H80 118.9 . . ?
C79 C80 H80 118.9 . . ?
N4 C81 C77 123.0(3) . . ?
N4 C81 C82 116.4(3) . . ?
C77 C81 C82 120.5(3) . . ?
N3 C82 C74 123.2(3) . . ?
N3 C82 C81 116.6(3) . . ?
C74 C82 C81 120.2(3) . . ?
N7 C100 C101 177.2(7) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N8 C102 C103 179.6(6) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N9 C104 C105 179.6(6) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C121 C111 C151 109.6(4) . . ?
C121 C111 Mn1 71.0(2) . . ?
C151 C111 Mn1 70.5(2) . . ?
C121 C111 H111 125.2 . . ?
C151 C111 H111 125.2 . . ?
Mn1 C111 H111 125 . . ?
C122 C112 C152 107.4(3) . . ?
C122 C112 Mn2 71.5(2) . . ?
C152 C112 Mn2 68.97(19) . . ?
C122 C112 H112 126.3 . . ?
C152 C112 H112 126.3 . . ?
Mn2 C112 H112 124.8 . . ?
C111 C121 C131 107.0(4) . . ?
C111 C121 Mn1 71.4(2) . . ?
C131 C121 Mn1 69.5(2) . . ?
C111 C121 H121 126.5 . . ?
C131 C121 H121 126.5 . . ?
Mn1 C121 H121 124.2 . . ?
C112 C122 C132 109.2(3) . . ?
C112 C122 Mn2 70.8(2) . . ?
C132 C122 Mn2 70.5(2) . . ?
C112 C122 H122 125.4 . . ?
C132 C122 H122 125.4 . . ?
Mn2 C122 H122 124.9 . . ?
C141 C131 C121 108.1(4) . . ?
C141 C131 Mn1 70.6(2) . . ?
C121 C131 Mn1 72.0(2) . . ?
C141 C131 H131 125.9 . . ?
C121 C131 H131 125.9 . . ?
Mn1 C131 H131 123.2 . . ?
C142 C132 C122 106.6(3) . . ?
C142 C132 Mn2 69.5(2) . . ?
C122 C132 Mn2 71.0(2) . . ?
C142 C132 H132 126.7 . . ?
C122 C132 H132 126.7 . . ?
Mn2 C132 H132 124.5 . . ?
C131 C141 C151 108.0(4) . . ?
C131 C141 Mn1 70.9(2) . . ?
C151 C141 Mn1 71.6(2) . . ?
C131 C141 H141 126 . . ?
C151 C141 H141 126 . . ?
Mn1 C141 H141 123.1 . . ?
C152 C142 C132 109.0(3) . . ?
C152 C142 Mn2 70.53(18) . . ?
C132 C142 Mn2 71.86(19) . . ?
C152 C142 H142 125.5 . . ?
C132 C142 H142 125.5 . . ?
Mn2 C142 H142 123.7 . . ?
C111 C151 C141 107.2(4) . . ?
C111 C151 Mn1 71.8(2) . . ?
C141 C151 Mn1 69.7(2) . . ?
C111 C151 H151 126.4 . . ?
C141 C151 H151 126.4 . . ?
Mn1 C151 H151 123.7 . . ?
C142 C152 C112 107.7(3) . . ?
C142 C152 Mn2 71.07(18) . . ?
C112 C152 Mn2 71.71(18) . . ?
C142 C152 H152 126.1 . . ?
C112 C152 H152 126.1 . . ?
Mn2 C152 H152 122.8 . . ?
C221 C211 C261 122.4(3) . . ?
C221 C211 N11 118.9(3) . . ?
C261 C211 N11 118.6(3) . . ?
C262 C212 C222 122.0(3) . . ?
C262 C212 N12 118.3(3) . . ?
C222 C212 N12 119.6(3) . . ?
C211 C221 C231 117.9(3) . . ?
C211 C221 C271 121.2(3) . . ?
C231 C221 C271 120.8(3) . . ?
C232 C222 C212 117.9(3) . . ?
C232 C222 C272 119.7(3) . . ?
C212 C222 C272 122.2(3) . . ?
C241 C231 C221 121.7(3) . . ?
C241 C231 H231 119.2 . . ?
C221 C231 H231 119.2 . . ?
C222 C232 C242 121.9(3) . . ?
C222 C232 H232 119.1 . . ?
C242 C232 H232 119.1 . . ?
C251 C241 C231 118.7(3) . . ?
C251 C241 C281 121.1(3) . . ?
C231 C241 C281 120.2(3) . . ?
C252 C242 C232 118.5(3) . . ?
C252 C242 C282 121.5(4) . . ?
C232 C242 C282 120.0(4) . . ?
C241 C251 C261 121.8(3) . . ?
C241 C251 H251 119.1 . . ?
C261 C251 H251 119.1 . . ?
C242 C252 C262 121.8(3) . . ?
C242 C252 H252 119.1 . . ?
C262 C252 H252 119.1 . . ?
C211 C261 C251 117.5(3) . . ?
C211 C261 C291 120.8(3) . . ?
C251 C261 C291 121.7(3) . . ?
C212 C262 C252 117.7(3) . . ?
C212 C262 C292 120.3(3) . . ?
C252 C262 C292 122.0(3) . . ?
C221 C271 H27A 109.5 . . ?
C221 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C221 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C222 C272 H27D 109.5 . . ?
C222 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C222 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C241 C281 H28A 109.5 . . ?
C241 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C241 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C242 C282 H28D 109.5 . . ?
C242 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C242 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C261 C291 H29A 109.5 . . ?
C261 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C261 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C262 C292 H29D 109.5 . . ?
C262 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C262 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C361 C311 C321 121.9(3) . . ?
C361 C311 N21 121.7(3) . . ?
C321 C311 N21 116.3(3) . . ?
C362 C312 C322 122.6(3) . . ?
C362 C312 N22 118.9(3) . . ?
C322 C312 N22 118.2(3) . . ?
C331 C321 C311 118.1(3) . . ?
C331 C321 C371 120.1(3) . . ?
C311 C321 C371 121.7(3) . . ?
C332 C322 C312 117.2(3) . . ?
C332 C322 C372 119.5(3) . . ?
C312 C322 C372 123.3(3) . . ?
C341 C331 C321 121.4(3) . . ?
C341 C331 H331 119.3 . . ?
C321 C331 H331 119.3 . . ?
C342 C332 C322 122.5(3) . . ?
C342 C332 H332 118.8 . . ?
C322 C332 H332 118.8 . . ?
C351 C341 C331 118.6(3) . . ?
C351 C341 C381 122.5(3) . . ?
C331 C341 C381 118.9(3) . . ?
C332 C342 C352 118.3(3) . . ?
C332 C342 C382 121.0(4) . . ?
C352 C342 C382 120.7(4) . . ?
C341 C351 C361 122.5(3) . . ?
C341 C351 H351 118.8 . . ?
C361 C351 H351 118.8 . . ?
C342 C352 C362 122.2(3) . . ?
C342 C352 H352 118.9 . . ?
C362 C352 H352 118.9 . . ?
C311 C361 C351 117.3(3) . . ?
C311 C361 C391 122.9(3) . . ?
C351 C361 C391 119.8(3) . . ?
C312 C362 C352 117.1(3) . . ?
C312 C362 C392 122.6(3) . . ?
C352 C362 C392 120.2(3) . . ?
C321 C371 H37A 109.5 . . ?
C321 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C321 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C322 C372 H37D 109.5 . . ?
C322 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C322 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C341 C381 H38A 109.5 . . ?
C341 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C341 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C342 C382 H38D 109.5 . . ?
C342 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C342 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C361 C391 H39A 109.5 . . ?
C361 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C361 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C362 C392 H39D 109.5 . . ?
C362 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C362 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C71 N3 C82 118.3(3) . . ?
C71 N3 Cu2 129.0(2) . . ?
C82 N3 Cu2 112.7(2) . . ?
C80 N4 C81 118.3(3) . . ?
C80 N4 Cu2 128.3(2) . . ?
C81 N4 Cu2 113.0(2) . . ?
C31 N11 C41 112.0(3) . . ?
C31 N11 C211 124.2(2) . . ?
C41 N11 C211 123.8(3) . . ?
C32 N12 C42 111.9(2) . . ?
C32 N12 C212 124.3(2) . . ?
C42 N12 C212 123.8(2) . . ?
C51 N21 C31 111.8(3) . . ?
C51 N21 C311 119.7(3) . . ?
C31 N21 C311 127.3(3) . . ?
C32 N22 C52 111.7(2) . . ?
C32 N22 C312 127.3(2) . . ?
C52 N22 C312 121.0(2) . . ?
C7 O6 Cu2 106.97(18) . . ?
C7 O6 Cu1 135.43(18) . . ?
Cu2 O6 Cu1 112.17(9) . . ?
C61 O31 Cu1 129.1(2) . . ?
C62 O32 Cu1 127.37(18) . . ?
C61 O41 Cu2 121.38(19) . . ?
C62 O42 Cu2 124.96(18) . . ?
C21 Mn1 C11 89.40(16) . . ?
C21 Mn1 C31 91.97(15) . . ?
C11 Mn1 C31 98.59(14) . . ?
C21 Mn1 C141 89.83(17) . . ?
C11 Mn1 C141 118.26(16) . . ?
C31 Mn1 C141 143.12(15) . . ?
C21 Mn1 C131 114.25(17) . . ?
C11 Mn1 C131 88.01(16) . . ?
C31 Mn1 C131 153.12(15) . . ?
C141 Mn1 C131 38.50(17) . . ?
C21 Mn1 C151 102.86(17) . . ?
C11 Mn1 C151 152.32(15) . . ?
C31 Mn1 C151 105.57(13) . . ?
C141 Mn1 C151 38.64(15) . . ?
C131 Mn1 C151 64.36(15) . . ?
C21 Mn1 C121 152.22(18) . . ?
C11 Mn1 C121 93.96(16) . . ?
C31 Mn1 C121 114.68(15) . . ?
C141 Mn1 C121 64.36(18) . . ?
C131 Mn1 C121 38.55(17) . . ?
C151 Mn1 C121 63.87(17) . . ?
C21 Mn1 C111 139.76(17) . . ?
C11 Mn1 C111 129.09(16) . . ?
C31 Mn1 C111 92.95(13) . . ?
C141 Mn1 C111 63.61(16) . . ?
C131 Mn1 C111 63.49(15) . . ?
C151 Mn1 C111 37.72(16) . . ?
C121 Mn1 C111 37.60(16) . . ?
C22 Mn2 C12 89.98(16) . . ?
C22 Mn2 C32 97.98(13) . . ?
C12 Mn2 C32 97.33(13) . . ?
C22 Mn2 C152 89.88(15) . . ?
C12 Mn2 C152 115.97(13) . . ?
C32 Mn2 C152 145.83(12) . . ?
C22 Mn2 C142 117.56(14) . . ?
C12 Mn2 C142 88.45(14) . . ?
C32 Mn2 C142 144.04(13) . . ?
C152 Mn2 C142 38.39(14) . . ?
C22 Mn2 C112 99.17(16) . . ?
C12 Mn2 C112 152.86(14) . . ?
C32 Mn2 C112 106.52(12) . . ?
C152 Mn2 C112 39.31(13) . . ?
C142 Mn2 C112 64.64(13) . . ?
C22 Mn2 C132 154.35(15) . . ?
C12 Mn2 C132 97.26(15) . . ?
C32 Mn2 C132 105.39(13) . . ?
C152 Mn2 C132 64.82(14) . . ?
C142 Mn2 C132 38.69(13) . . ?
C112 Mn2 C132 64.35(15) . . ?
C22 Mn2 C122 134.87(16) . . ?
C12 Mn2 C122 133.96(15) . . ?
C32 Mn2 C122 87.45(12) . . ?
C152 Mn2 C122 64.39(14) . . ?
C142 Mn2 C122 64.17(13) . . ?
C112 Mn2 C122 37.66(15) . . ?
C132 Mn2 C122 38.44(13) . . ?
O32 Cu1 O32 180 . 2_665 ?
O32 Cu1 O31 87.53(7) . 2_665 ?
O32 Cu1 O31 92.47(7) 2_665 2_665 ?
O32 Cu1 O31 92.47(7) . . ?
O32 Cu1 O31 87.53(7) 2_665 . ?
O31 Cu1 O31 180 2_665 . ?
O32 Cu1 O6 87.53(7) . . ?
O32 Cu1 O6 92.47(7) 2_665 . ?
O31 Cu1 O6 94.19(8) 2_665 . ?
O31 Cu1 O6 85.81(8) . . ?
O32 Cu1 O6 92.47(7) . 2_665 ?
O32 Cu1 O6 87.53(7) 2_665 2_665 ?
O31 Cu1 O6 85.81(8) 2_665 2_665 ?
O31 Cu1 O6 94.19(8) . 2_665 ?
O6 Cu1 O6 180 . 2_665 ?
O41 Cu2 O6 92.99(9) . . ?
O41 Cu2 N4 171.76(9) . . ?
O6 Cu2 N4 92.60(9) . . ?
O41 Cu2 N3 92.01(10) . . ?
O6 Cu2 N3 161.89(9) . . ?
N4 Cu2 N3 80.87(10) . . ?
O41 Cu2 O42 98.65(9) . . ?
O6 Cu2 O42 103.36(8) . . ?
N4 Cu2 O42 85.93(9) . . ?
N3 Cu2 O42 93.07(9) . . ?
####################################################################### 
# 
# 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_complex_5
_database_code_depnum_ccdc_archive 'CCDC 1481174'
_audit_update_record             
;
2016-05-20 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;

_audit_creation_date             2016-05-08T21:07:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C156 H152 Mn4 N18 O20 Zn3'
_chemical_formula_moiety         'C144 H134 Mn4 N12 O20 Zn3 , 6(C2 H3 N)'
_chemical_formula_weight         3014.82

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3746(9)
_cell_length_b                   16.7199(11)
_cell_length_c                   18.0349(12)
_cell_angle_alpha                104.6490(10)
_cell_angle_beta                 102.7660(10)
_cell_angle_gamma                101.6240(10)
_cell_volume                     3661.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_theta_min      2.05
_cell_measurement_reflns_used    9999
_cell_measurement_theta_max      36.29
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.871

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Smart / APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_number            37766
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.047
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             17534
_reflns_number_gt                12771
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+3.3094P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17534
_refine_ls_number_parameters     917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.139
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.996
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C7 C 0.3390(2) 0.58032(18) -0.10027(19) 0.0289(6) Uani 1 1 d . . . . .
C8 C 0.2396(3) 0.5402(2) -0.0838(3) 0.0471(10) Uani 1 1 d . . . . .
H8A H 0.1795 0.5561 -0.1129 0.071 Uiso 1 1 calc R U . . .
H8B H 0.2478 0.5606 -0.0263 0.071 Uiso 1 1 calc R U . . .
H8C H 0.226 0.4776 -0.1015 0.071 Uiso 1 1 calc R U . . .
C11 C 0.3120(3) 0.3010(2) -0.50854(17) 0.0298(7) Uani 1 1 d . . . . .
C12 C 1.1098(2) 0.8742(2) 0.05869(19) 0.0288(6) Uani 1 1 d . . . . .
C21 C 0.4414(3) 0.2138(2) -0.50444(19) 0.0350(7) Uani 1 1 d . . . . .
C22 C 1.1803(2) 0.8919(2) 0.20447(18) 0.0294(7) Uani 1 1 d . . . . .
C31 C 0.4079(2) 0.27596(17) -0.36011(16) 0.0208(5) Uani 1 1 d . . . . .
C32 C 0.9909(2) 0.75768(16) 0.11756(15) 0.0183(5) Uani 1 1 d . . . . .
C41 C 0.4941(2) 0.38126(17) -0.23889(15) 0.0213(5) Uani 1 1 d . . . . .
C42 C 0.8117(2) 0.68940(16) 0.08035(15) 0.0177(5) Uani 1 1 d . . . . .
C51 C 0.5076(2) 0.30690(18) -0.23020(16) 0.0240(6) Uani 1 1 d . . . . .
H51 H 0.5452 0.2988 -0.1826 0.029 Uiso 1 1 calc R U . . .
C52 C 0.8505(2) 0.70242(17) 0.15885(16) 0.0204(5) Uani 1 1 d . . . . .
H52 H 0.811 0.6859 0.1929 0.024 Uiso 1 1 calc R U . . .
C61 C 0.5263(2) 0.46517(18) -0.17433(16) 0.0222(6) Uani 1 1 d . . . . .
C62 C 0.6999(2) 0.64974(16) 0.02932(15) 0.0192(5) Uani 1 1 d . . . . .
C71 C 0.5894(3) 0.6924(2) -0.25156(18) 0.0327(7) Uani 1 1 d . . . . .
H71 H 0.5776 0.6326 -0.2764 0.039 Uiso 1 1 calc R U . . .
C72 C 0.6243(3) 0.7508(2) -0.29113(19) 0.0387(8) Uani 1 1 d . . . . .
H72 H 0.6334 0.7302 -0.3427 0.046 Uiso 1 1 calc R U . . .
C73 C 0.6447(3) 0.8362(2) -0.2550(2) 0.0357(7) Uani 1 1 d . . . . .
H73 H 0.6688 0.8758 -0.2812 0.043 Uiso 1 1 calc R U . . .
C74 C 0.6304(2) 0.8666(2) -0.17869(19) 0.0281(6) Uani 1 1 d . . . . .
C75 C 0.6528(3) 0.9556(2) -0.1347(2) 0.0342(7) Uani 1 1 d . . . . .
H75 H 0.679 0.9981 -0.1573 0.041 Uiso 1 1 calc R U . . .
C76 C 0.6376(2) 0.98007(19) -0.0621(2) 0.0329(7) Uani 1 1 d . . . . .
H76 H 0.6559 1.0396 -0.0335 0.039 Uiso 1 1 calc R U . . .
C77 C 0.5943(2) 0.91823(18) -0.02705(18) 0.0257(6) Uani 1 1 d . . . . .
C78 C 0.5734(2) 0.93999(19) 0.04761(19) 0.0298(7) Uani 1 1 d . . . . .
H78 H 0.5901 0.9985 0.0789 0.036 Uiso 1 1 calc R U . . .
C79 C 0.5290(2) 0.8762(2) 0.07458(18) 0.0311(7) Uani 1 1 d . . . . .
H79 H 0.5116 0.89 0.1237 0.037 Uiso 1 1 calc R U . . .
C80 C 0.5093(2) 0.79056(19) 0.02929(17) 0.0268(6) Uani 1 1 d . . . . .
H80 H 0.4798 0.7467 0.0493 0.032 Uiso 1 1 calc R U . . .
C81 C 0.5711(2) 0.83043(17) -0.06859(17) 0.0209(5) Uani 1 1 d . . . . .
C82 C 0.5917(2) 0.80391(18) -0.14488(17) 0.0225(6) Uani 1 1 d . . . . .
C100 C -0.2734(5) 0.2195(3) -0.8250(3) 0.0887(14) Uani 1 1 d . . . . .
C101 C -0.2298(5) 0.2908(3) -0.7497(3) 0.0887(14) Uani 1 1 d . . . . .
H10A H -0.2871 0.315 -0.7367 0.133 Uiso 1 1 calc R U . . .
H10B H -0.1748 0.3354 -0.7555 0.133 Uiso 1 1 calc R U . . .
H10C H -0.1985 0.2696 -0.7066 0.133 Uiso 1 1 calc R U . . .
C102 C 0.0998(4) -0.1076(3) -0.2413(3) 0.0595(11) Uani 1 1 d . . . . .
C103 C 0.1058(5) -0.0628(4) -0.1601(3) 0.0819(16) Uani 1 1 d . . . . .
H10D H 0.0423 -0.0421 -0.1597 0.123 Uiso 1 1 calc R U . . .
H10E H 0.1696 -0.0138 -0.1376 0.123 Uiso 1 1 calc R U . . .
H10F H 0.1095 -0.102 -0.128 0.123 Uiso 1 1 calc R U . . .
C104 C -0.0230(4) -0.4260(4) -0.4200(4) 0.0773(16) Uani 1 1 d . . . . .
C105 C -0.0351(5) -0.3606(4) -0.4590(3) 0.0821(16) Uani 1 1 d . . . . .
H10G H -0.0051 -0.37 -0.5044 0.123 Uiso 1 1 calc R U . . .
H10H H 0.0025 -0.3036 -0.4207 0.123 Uiso 1 1 calc R U . . .
H10I H -0.1109 -0.3643 -0.4782 0.123 Uiso 1 1 calc R U . . .
C111 C 0.2069(3) 0.1274(3) -0.4423(2) 0.0480(10) Uani 1 1 d . . . . .
H111 H 0.2023 0.1343 -0.3893 0.058 Uiso 1 1 calc R U . . .
C112 C 1.2325(3) 0.7247(2) 0.1559(2) 0.0416(8) Uani 1 1 d . . . . .
H112 H 1.2421 0.716 0.2067 0.05 Uiso 1 1 calc R U . . .
C121 C 0.1544(3) 0.1633(3) -0.4961(3) 0.0525(10) Uani 1 1 d . . . . .
H121 H 0.1084 0.1987 -0.4862 0.063 Uiso 1 1 calc R U . . .
C122 C 1.1527(3) 0.6747(2) 0.0854(2) 0.0413(8) Uani 1 1 d . . . . .
H122 H 1.0981 0.6258 0.0805 0.05 Uiso 1 1 calc R U . . .
C131 C 0.1822(3) 0.1375(3) -0.5674(2) 0.0534(11) Uani 1 1 d . . . . .
H131 H 0.1584 0.1526 -0.6143 0.064 Uiso 1 1 calc R U . . .
C132 C 1.1658(3) 0.7083(2) 0.0229(2) 0.0369(8) Uani 1 1 d . . . . .
H132 H 1.1224 0.6863 -0.0311 0.044 Uiso 1 1 calc R U . . .
C141 C 0.2511(3) 0.0858(2) -0.5573(2) 0.0493(10) Uani 1 1 d . . . . .
H141 H 0.282 0.0593 -0.5961 0.059 Uiso 1 1 calc R U . . .
C142 C 1.2558(3) 0.7809(2) 0.0554(2) 0.0347(7) Uani 1 1 d . . . . .
H142 H 1.2836 0.8163 0.0269 0.042 Uiso 1 1 calc R U . . .
C151 C 0.2668(3) 0.0800(2) -0.4788(2) 0.0453(9) Uani 1 1 d . . . . .
H151 H 0.3103 0.0493 -0.4554 0.054 Uiso 1 1 calc R U . . .
C152 C 1.2967(2) 0.7913(2) 0.1369(2) 0.0375(8) Uani 1 1 d . . . . .
H152 H 1.3569 0.8352 0.1732 0.045 Uiso 1 1 calc R U . . .
C211 C 0.4005(2) 0.42567(17) -0.35241(15) 0.0216(6) Uani 1 1 d . . . . .
C212 C 0.8917(2) 0.71977(18) -0.02643(15) 0.0208(5) Uani 1 1 d . . . . .
C221 C 0.3028(2) 0.44052(18) -0.34890(16) 0.0245(6) Uani 1 1 d . . . . .
C222 C 0.8954(2) 0.6444(2) -0.07966(18) 0.0294(6) Uani 1 1 d . . . . .
C231 C 0.2724(3) 0.5027(2) -0.38048(18) 0.0310(7) Uani 1 1 d . . . . .
H231 H 0.2057 0.5136 -0.3789 0.037 Uiso 1 1 calc R U . . .
C232 C 0.8902(3) 0.6434(2) -0.15799(19) 0.0392(8) Uani 1 1 d . . . . .
H232 H 0.8944 0.5933 -0.1949 0.047 Uiso 1 1 calc R U . . .
C241 C 0.3373(3) 0.5493(2) -0.41428(18) 0.0311(7) Uani 1 1 d . . . . .
C242 C 0.8792(3) 0.7133(3) -0.18337(19) 0.0413(9) Uani 1 1 d . . . . .
C251 C 0.4351(3) 0.53428(19) -0.41468(17) 0.0298(7) Uani 1 1 d . . . . .
H251 H 0.4803 0.5666 -0.4369 0.036 Uiso 1 1 calc R U . . .
C252 C 0.8710(2) 0.7851(2) -0.12980(19) 0.0349(7) Uani 1 1 d . . . . .
H252 H 0.8623 0.8329 -0.1473 0.042 Uiso 1 1 calc R U . . .
C261 C 0.4694(2) 0.47317(18) -0.38347(16) 0.0242(6) Uani 1 1 d . . . . .
C262 C 0.8752(2) 0.79002(19) -0.05044(17) 0.0248(6) Uani 1 1 d . . . . .
C271 C 0.2330(3) 0.3925(2) -0.3106(2) 0.0364(7) Uani 1 1 d . . . . .
H27A H 0.2182 0.3306 -0.3363 0.055 Uiso 1 1 calc R U . . .
H27B H 0.1658 0.4086 -0.3171 0.055 Uiso 1 1 calc R U . . .
H27C H 0.2694 0.407 -0.2536 0.055 Uiso 1 1 calc R U . . .
C272 C 0.8981(3) 0.5640(2) -0.0568(2) 0.0431(9) Uani 1 1 d . . . . .
H27D H 0.8277 0.5226 -0.0802 0.065 Uiso 1 1 calc R U . . .
H27E H 0.9177 0.5783 0.0016 0.065 Uiso 1 1 calc R U . . .
H27F H 0.9509 0.539 -0.0769 0.065 Uiso 1 1 calc R U . . .
C281 C 0.3010(4) 0.6156(3) -0.4492(2) 0.0495(10) Uani 1 1 d . . . . .
H28A H 0.2771 0.5922 -0.5077 0.074 Uiso 1 1 calc R U . . .
H28B H 0.3604 0.6675 -0.4328 0.074 Uiso 1 1 calc R U . . .
H28C H 0.242 0.63 -0.4296 0.074 Uiso 1 1 calc R U . . .
C282 C 0.8759(4) 0.7103(4) -0.2688(2) 0.0663(13) Uani 1 1 d . . . . .
H28D H 0.8664 0.7645 -0.2768 0.099 Uiso 1 1 calc R U . . .
H28E H 0.8164 0.6625 -0.3061 0.099 Uiso 1 1 calc R U . . .
H28F H 0.9429 0.7022 -0.2786 0.099 Uiso 1 1 calc R U . . .
C291 C 0.5779(3) 0.4595(2) -0.38093(19) 0.0335(7) Uani 1 1 d . . . . .
H29A H 0.62 0.4737 -0.3251 0.05 Uiso 1 1 calc R U . . .
H29B H 0.6142 0.4965 -0.4067 0.05 Uiso 1 1 calc R U . . .
H29C H 0.57 0.3992 -0.4093 0.05 Uiso 1 1 calc R U . . .
C292 C 0.8574(3) 0.8651(2) 0.0056(2) 0.0328(7) Uani 1 1 d . . . . .
H29D H 0.7901 0.8469 0.0178 0.049 Uiso 1 1 calc R U . . .
H29E H 0.8542 0.9105 -0.0194 0.049 Uiso 1 1 calc R U . . .
H29F H 0.9161 0.8869 0.0553 0.049 Uiso 1 1 calc R U . . .
C311 C 0.4433(2) 0.15418(17) -0.30730(16) 0.0236(6) Uani 1 1 d . . . . .
C312 C 1.0214(2) 0.76694(19) 0.26375(16) 0.0239(6) Uani 1 1 d . . . . .
C321 C 0.3683(2) 0.11949(19) -0.27294(17) 0.0259(6) Uani 1 1 d . . . . .
C322 C 1.0598(2) 0.7037(2) 0.28978(18) 0.0308(7) Uani 1 1 d . . . . .
C331 C 0.3530(3) 0.03381(19) -0.27620(18) 0.0299(7) Uani 1 1 d . . . . .
H331 H 0.3003 0.0087 -0.2549 0.036 Uiso 1 1 calc R U . . .
C332 C 1.1169(3) 0.7260(2) 0.3702(2) 0.0418(9) Uani 1 1 d . . . . .
H332 H 1.145 0.6846 0.3889 0.05 Uiso 1 1 calc R U . . .
C341 C 0.4129(3) -0.01619(19) -0.30987(18) 0.0307(7) Uani 1 1 d . . . . .
C342 C 1.1337(3) 0.8060(3) 0.42310(19) 0.0458(9) Uani 1 1 d . . . . .
C351 C 0.4890(3) 0.0214(2) -0.34047(18) 0.0312(7) Uani 1 1 d . . . . .
H351 H 0.5309 -0.0121 -0.3628 0.037 Uiso 1 1 calc R U . . .
C352 C 1.0912(3) 0.8658(2) 0.39557(19) 0.0393(8) Uani 1 1 d . . . . .
H352 H 1.1012 0.9207 0.4322 0.047 Uiso 1 1 calc R U . . .
C361 C 0.5070(2) 0.10717(19) -0.33996(17) 0.0263(6) Uani 1 1 d . . . . .
C362 C 1.0342(2) 0.8476(2) 0.31550(17) 0.0280(6) Uani 1 1 d . . . . .
C371 C 0.3077(3) 0.1731(2) -0.2306(2) 0.0344(7) Uani 1 1 d . . . . .
H37A H 0.2522 0.1359 -0.2175 0.052 Uiso 1 1 calc R U . . .
H37B H 0.2747 0.2028 -0.2655 0.052 Uiso 1 1 calc R U . . .
H37C H 0.3567 0.2156 -0.1813 0.052 Uiso 1 1 calc R U . . .
C372 C 1.0400(3) 0.6138(2) 0.2359(2) 0.0389(8) Uani 1 1 d . . . . .
H37D H 1.1061 0.6064 0.2237 0.058 Uiso 1 1 calc R U . . .
H37E H 0.9849 0.6039 0.1861 0.058 Uiso 1 1 calc R U . . .
H37F H 1.0163 0.5726 0.2628 0.058 Uiso 1 1 calc R U . . .
C381 C 0.3952(3) -0.1085(2) -0.3096(2) 0.0391(8) Uani 1 1 d . . . . .
H38A H 0.4324 -0.138 -0.3442 0.059 Uiso 1 1 calc R U . . .
H38B H 0.3188 -0.1377 -0.3294 0.059 Uiso 1 1 calc R U . . .
H38C H 0.423 -0.1095 -0.2549 0.059 Uiso 1 1 calc R U . . .
C382 C 1.1973(4) 0.8286(3) 0.5097(2) 0.0718(15) Uani 1 1 d . . . . .
H38D H 1.1925 0.7761 0.5252 0.108 Uiso 1 1 calc R U . . .
H38E H 1.1686 0.868 0.5437 0.108 Uiso 1 1 calc R U . . .
H38F H 1.2721 0.8562 0.5163 0.108 Uiso 1 1 calc R U . . .
C391 C 0.5934(3) 0.1452(2) -0.3723(2) 0.0394(8) Uani 1 1 d . . . . .
H39A H 0.602 0.2071 -0.3607 0.059 Uiso 1 1 calc R U . . .
H39B H 0.5739 0.1178 -0.4303 0.059 Uiso 1 1 calc R U . . .
H39C H 0.6606 0.1353 -0.3469 0.059 Uiso 1 1 calc R U . . .
C392 C 0.9893(3) 0.9149(2) 0.2891(2) 0.0353(7) Uani 1 1 d . . . . .
H39D H 0.9635 0.8965 0.2306 0.053 Uiso 1 1 calc R U . . .
H39E H 1.0451 0.9694 0.3082 0.053 Uiso 1 1 calc R U . . .
H39F H 0.9301 0.9224 0.3114 0.053 Uiso 1 1 calc R U . . .
N3 N 0.57246(19) 0.71861(15) -0.18062(14) 0.0236(5) Uani 1 1 d . . . . .
N4 N 0.52991(18) 0.76782(15) -0.04026(14) 0.0219(5) Uani 1 1 d . . . . .
N7 N -0.3080(3) 0.1644(2) -0.8800(2) 0.0605(10) Uani 1 1 d . . . . .
N8 N 0.0951(4) -0.1437(3) -0.3043(3) 0.0810(13) Uani 1 1 d . . . . .
N9 N -0.0117(5) -0.4759(4) -0.3881(4) 0.1090(19) Uani 1 1 d . . . . .
N11 N 0.43421(18) 0.36197(14) -0.31902(13) 0.0205(5) Uani 1 1 d . . . . .
N12 N 0.89851(17) 0.72356(14) 0.05561(12) 0.0170(4) Uani 1 1 d . . . . .
N21 N 0.45703(19) 0.24375(14) -0.30273(13) 0.0225(5) Uani 1 1 d . . . . .
N22 N 0.95762(17) 0.74392(14) 0.18167(13) 0.0186(4) Uani 1 1 d . . . . .
O5 O 0.3377(2) 0.61160(16) -0.15573(15) 0.0444(6) Uani 1 1 d . . . . .
O6 O 0.42888(15) 0.58190(12) -0.05478(12) 0.0242(4) Uani 1 1 d . . . . .
O11 O 0.2967(2) 0.34977(15) -0.54247(13) 0.0415(6) Uani 1 1 d . . . . .
O12 O 1.10188(19) 0.92276(17) 0.02296(17) 0.0484(7) Uani 1 1 d . . . . .
O21 O 0.5150(2) 0.2138(2) -0.52899(17) 0.0587(8) Uani 1 1 d . . . . .
O22 O 1.2185(2) 0.95199(16) 0.26054(14) 0.0476(7) Uani 1 1 d . . . . .
O31 O 0.55682(15) 0.46186(12) -0.10426(11) 0.0231(4) Uani 1 1 d . . . . .
O32 O 0.63909(15) 0.60847(13) 0.05954(11) 0.0246(4) Uani 1 1 d . . . . .
O41 O 0.51871(18) 0.53115(12) -0.19457(11) 0.0280(5) Uani 1 1 d . . . . .
O42 O 0.67617(15) 0.66166(13) -0.03727(11) 0.0242(4) Uani 1 1 d . . . . .
Mn1 Mn 0.32455(4) 0.21184(3) -0.47478(2) 0.02522(11) Uani 1 1 d . . . . .
Mn2 Mn 1.13931(3) 0.80506(3) 0.11501(2) 0.02010(10) Uani 1 1 d . . . . .
Zn1 Zn 0.5 0.5 0 0.02975(12) Uani 1 2 d S . P . .
Zn2 Zn 0.52862(3) 0.64089(2) -0.11080(2) 0.02082(8) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C7 O5 1.239(4) . ?
C7 O6 1.288(4) . ?
C7 C8 1.491(5) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C11 O11 1.161(4) . ?
C11 Mn1 1.770(3) . ?
C12 O12 1.165(4) . ?
C12 Mn2 1.767(3) . ?
C21 O21 1.166(4) . ?
C21 Mn1 1.757(4) . ?
C22 O22 1.159(4) . ?
C22 Mn2 1.765(3) . ?
C31 N11 1.372(3) . ?
C31 N21 1.385(3) . ?
C31 Mn1 2.012(3) . ?
C32 N12 1.373(3) . ?
C32 N22 1.382(3) . ?
C32 Mn2 1.998(3) . ?
C41 C51 1.334(4) . ?
C41 N11 1.408(3) . ?
C41 C61 1.489(4) . ?
C42 C52 1.340(4) . ?
C42 N12 1.401(3) . ?
C42 C62 1.486(4) . ?
C51 N21 1.381(3) . ?
C51 H51 0.95 . ?
C52 N22 1.377(3) . ?
C52 H52 0.95 . ?
C61 O31 1.258(3) . ?
C61 O41 1.262(3) . ?
C62 O42 1.249(3) . ?
C62 O32 1.263(3) . ?
C71 N3 1.328(4) . ?
C71 C72 1.413(5) . ?
C71 H71 0.95 . ?
C72 C73 1.353(5) . ?
C72 H72 0.95 . ?
C73 C74 1.412(5) . ?
C73 H73 0.95 . ?
C74 C82 1.408(4) . ?
C74 C75 1.432(4) . ?
C75 C76 1.342(5) . ?
C75 H75 0.95 . ?
C76 C77 1.434(4) . ?
C76 H76 0.95 . ?
C77 C81 1.404(4) . ?
C77 C78 1.408(4) . ?
C78 C79 1.365(5) . ?
C78 H78 0.95 . ?
C79 C80 1.396(4) . ?
C79 H79 0.95 . ?
C80 N4 1.322(4) . ?
C80 H80 0.95 . ?
C81 N4 1.350(3) . ?
C81 C82 1.440(4) . ?
C82 N3 1.353(4) . ?
C100 N7 1.100(5) . ?
C100 C101 1.468(6) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 N8 1.126(6) . ?
C102 C103 1.441(7) . ?
C103 H10D 0.98 . ?
C103 H10E 0.98 . ?
C103 H10F 0.98 . ?
C104 N9 1.143(8) . ?
C104 C105 1.458(9) . ?
C105 H10G 0.98 . ?
C105 H10H 0.98 . ?
C105 H10I 0.98 . ?
C111 C151 1.389(6) . ?
C111 C121 1.400(6) . ?
C111 Mn1 2.178(4) . ?
C111 H111 0.95 . ?
C112 C122 1.399(5) . ?
C112 C152 1.425(5) . ?
C112 Mn2 2.161(3) . ?
C112 H112 0.95 . ?
C121 C131 1.404(6) . ?
C121 Mn1 2.167(4) . ?
C121 H121 0.95 . ?
C122 C132 1.410(5) . ?
C122 Mn2 2.163(3) . ?
C122 H122 0.95 . ?
C131 C141 1.399(6) . ?
C131 Mn1 2.133(3) . ?
C131 H131 0.95 . ?
C132 C142 1.415(5) . ?
C132 Mn2 2.153(3) . ?
C132 H132 0.95 . ?
C141 C151 1.415(5) . ?
C141 Mn1 2.134(3) . ?
C141 H141 0.95 . ?
C142 C152 1.402(5) . ?
C142 Mn2 2.126(3) . ?
C142 H142 0.95 . ?
C151 Mn1 2.161(3) . ?
C151 H151 0.95 . ?
C152 Mn2 2.124(3) . ?
C152 H152 0.95 . ?
C211 C221 1.390(4) . ?
C211 C261 1.397(4) . ?
C211 N11 1.448(3) . ?
C212 C262 1.391(4) . ?
C212 C222 1.396(4) . ?
C212 N12 1.447(3) . ?
C221 C231 1.392(4) . ?
C221 C271 1.502(4) . ?
C222 C232 1.395(4) . ?
C222 C272 1.506(5) . ?
C231 C241 1.390(5) . ?
C231 H231 0.95 . ?
C232 C242 1.380(5) . ?
C232 H232 0.95 . ?
C241 C251 1.383(5) . ?
C241 C281 1.515(4) . ?
C242 C252 1.378(5) . ?
C242 C282 1.520(5) . ?
C251 C261 1.392(4) . ?
C251 H251 0.95 . ?
C252 C262 1.401(4) . ?
C252 H252 0.95 . ?
C261 C291 1.506(4) . ?
C262 C292 1.497(4) . ?
C271 H27A 0.98 . ?
C271 H27B 0.98 . ?
C271 H27C 0.98 . ?
C272 H27D 0.98 . ?
C272 H27E 0.98 . ?
C272 H27F 0.98 . ?
C281 H28A 0.98 . ?
C281 H28B 0.98 . ?
C281 H28C 0.98 . ?
C282 H28D 0.98 . ?
C282 H28E 0.98 . ?
C282 H28F 0.98 . ?
C291 H29A 0.98 . ?
C291 H29B 0.98 . ?
C291 H29C 0.98 . ?
C292 H29D 0.98 . ?
C292 H29E 0.98 . ?
C292 H29F 0.98 . ?
C311 C361 1.395(4) . ?
C311 C321 1.396(4) . ?
C311 N21 1.450(3) . ?
C312 C362 1.385(4) . ?
C312 C322 1.403(4) . ?
C312 N22 1.445(3) . ?
C321 C331 1.390(4) . ?
C321 C371 1.505(4) . ?
C322 C332 1.395(4) . ?
C322 C372 1.503(5) . ?
C331 C341 1.392(4) . ?
C331 H331 0.95 . ?
C332 C342 1.374(5) . ?
C332 H332 0.95 . ?
C341 C351 1.379(5) . ?
C341 C381 1.515(4) . ?
C342 C352 1.388(5) . ?
C342 C382 1.514(5) . ?
C351 C361 1.403(4) . ?
C351 H351 0.95 . ?
C352 C362 1.399(4) . ?
C352 H352 0.95 . ?
C361 C391 1.507(5) . ?
C362 C392 1.507(5) . ?
C371 H37A 0.98 . ?
C371 H37B 0.98 . ?
C371 H37C 0.98 . ?
C372 H37D 0.98 . ?
C372 H37E 0.98 . ?
C372 H37F 0.98 . ?
C381 H38A 0.98 . ?
C381 H38B 0.98 . ?
C381 H38C 0.98 . ?
C382 H38D 0.98 . ?
C382 H38E 0.98 . ?
C382 H38F 0.98 . ?
C391 H39A 0.98 . ?
C391 H39B 0.98 . ?
C391 H39C 0.98 . ?
C392 H39D 0.98 . ?
C392 H39E 0.98 . ?
C392 H39F 0.98 . ?
N3 Zn2 2.113(2) . ?
N4 Zn2 2.175(2) . ?
O5 Zn2 2.408(3) . ?
O6 Zn2 2.0839(19) . ?
O6 Zn1 2.1331(19) . ?
O31 Zn1 2.1772(19) . ?
O32 Zn1 2.1623(18) . ?
O41 Zn2 2.0195(19) . ?
O42 Zn2 2.0267(19) . ?
Zn1 O6 2.1331(19) 2_665 ?
Zn1 O32 2.1624(19) 2_665 ?
Zn1 O31 2.1772(19) 2_665 ?

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
O5 C7 O6 119.6(3) . . ?
O5 C7 C8 122.3(3) . . ?
O6 C7 C8 118.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C11 Mn1 169.2(3) . . ?
O12 C12 Mn2 172.8(3) . . ?
O21 C21 Mn1 175.8(3) . . ?
O22 C22 Mn2 171.6(3) . . ?
N11 C31 N21 101.9(2) . . ?
N11 C31 Mn1 129.9(2) . . ?
N21 C31 Mn1 128.14(19) . . ?
N12 C32 N22 102.5(2) . . ?
N12 C32 Mn2 129.19(19) . . ?
N22 C32 Mn2 128.07(19) . . ?
C51 C41 N11 105.9(2) . . ?
C51 C41 C61 126.4(2) . . ?
N11 C41 C61 127.4(2) . . ?
C52 C42 N12 105.7(2) . . ?
C52 C42 C62 128.1(2) . . ?
N12 C42 C62 126.2(2) . . ?
C41 C51 N21 107.7(2) . . ?
C41 C51 H51 126.1 . . ?
N21 C51 H51 126.1 . . ?
C42 C52 N22 108.2(2) . . ?
C42 C52 H52 125.9 . . ?
N22 C52 H52 125.9 . . ?
O31 C61 O41 126.8(3) . . ?
O31 C61 C41 115.3(2) . . ?
O41 C61 C41 117.8(2) . . ?
O42 C62 O32 127.5(2) . . ?
O42 C62 C42 117.2(2) . . ?
O32 C62 C42 115.3(2) . . ?
N3 C71 C72 121.9(3) . . ?
N3 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C73 C72 C71 119.5(3) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 120.2(3) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C82 C74 C73 116.5(3) . . ?
C82 C74 C75 119.1(3) . . ?
C73 C74 C75 124.3(3) . . ?
C76 C75 C74 121.2(3) . . ?
C76 C75 H75 119.4 . . ?
C74 C75 H75 119.4 . . ?
C75 C76 C77 121.3(3) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C81 C77 C78 117.1(3) . . ?
C81 C77 C76 118.9(3) . . ?
C78 C77 C76 123.9(3) . . ?
C79 C78 C77 119.3(3) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C80 119.4(3) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
N4 C80 C79 122.8(3) . . ?
N4 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
N4 C81 C77 123.0(3) . . ?
N4 C81 C82 117.1(2) . . ?
C77 C81 C82 119.9(3) . . ?
N3 C82 C74 123.2(3) . . ?
N3 C82 C81 117.4(2) . . ?
C74 C82 C81 119.4(3) . . ?
N7 C100 C101 177.4(7) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N8 C102 C103 178.9(6) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
N9 C104 C105 178.5(7) . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C151 C111 C121 109.0(4) . . ?
C151 C111 Mn1 70.7(2) . . ?
C121 C111 Mn1 70.8(2) . . ?
C151 C111 H111 125.5 . . ?
C121 C111 H111 125.5 . . ?
Mn1 C111 H111 124.7 . . ?
C122 C112 C152 107.0(3) . . ?
C122 C112 Mn2 71.19(19) . . ?
C152 C112 Mn2 69.19(18) . . ?
C122 C112 H112 126.5 . . ?
C152 C112 H112 126.5 . . ?
Mn2 C112 H112 124.7 . . ?
C111 C121 C131 107.5(4) . . ?
C111 C121 Mn1 71.7(2) . . ?
C131 C121 Mn1 69.6(2) . . ?
C111 C121 H121 126.2 . . ?
C131 C121 H121 126.2 . . ?
Mn1 C121 H121 124.1 . . ?
C112 C122 C132 109.3(3) . . ?
C112 C122 Mn2 71.1(2) . . ?
C132 C122 Mn2 70.57(18) . . ?
C112 C122 H122 125.4 . . ?
C132 C122 H122 125.4 . . ?
Mn2 C122 H122 124.6 . . ?
C141 C131 C121 108.2(3) . . ?
C141 C131 Mn1 70.9(2) . . ?
C121 C131 Mn1 72.3(2) . . ?
C141 C131 H131 125.9 . . ?
C121 C131 H131 125.9 . . ?
Mn1 C131 H131 122.6 . . ?
C122 C132 C142 107.3(3) . . ?
C122 C132 Mn2 71.29(19) . . ?
C142 C132 Mn2 69.67(18) . . ?
C122 C132 H132 126.4 . . ?
C142 C132 H132 126.4 . . ?
Mn2 C132 H132 124.3 . . ?
C131 C141 C151 107.8(4) . . ?
C131 C141 Mn1 70.8(2) . . ?
C151 C141 Mn1 71.80(19) . . ?
C131 C141 H141 126.1 . . ?
C151 C141 H141 126.1 . . ?
Mn1 C141 H141 123 . . ?
C152 C142 C132 108.1(3) . . ?
C152 C142 Mn2 70.65(18) . . ?
C132 C142 Mn2 71.71(18) . . ?
C152 C142 H142 125.9 . . ?
C132 C142 H142 125.9 . . ?
Mn2 C142 H142 123.3 . . ?
C111 C151 C141 107.5(4) . . ?
C111 C151 Mn1 72.0(2) . . ?
C141 C151 Mn1 69.7(2) . . ?
C111 C151 H151 126.2 . . ?
C141 C151 H151 126.2 . . ?
Mn1 C151 H151 123.7 . . ?
C142 C152 C112 108.4(3) . . ?
C142 C152 Mn2 70.83(18) . . ?
C112 C152 Mn2 71.98(18) . . ?
C142 C152 H152 125.8 . . ?
C112 C152 H152 125.8 . . ?
Mn2 C152 H152 123 . . ?
C221 C211 C261 122.1(3) . . ?
C221 C211 N11 118.8(2) . . ?
C261 C211 N11 119.0(3) . . ?
C262 C212 C222 122.3(3) . . ?
C262 C212 N12 118.4(2) . . ?
C222 C212 N12 119.2(2) . . ?
C211 C221 C231 118.0(3) . . ?
C211 C221 C271 121.2(3) . . ?
C231 C221 C271 120.8(3) . . ?
C232 C222 C212 117.6(3) . . ?
C232 C222 C272 119.8(3) . . ?
C212 C222 C272 122.5(3) . . ?
C241 C231 C221 121.6(3) . . ?
C241 C231 H231 119.2 . . ?
C221 C231 H231 119.2 . . ?
C242 C232 C222 121.9(3) . . ?
C242 C232 H232 119.1 . . ?
C222 C232 H232 119.1 . . ?
C251 C241 C231 118.7(3) . . ?
C251 C241 C281 121.1(3) . . ?
C231 C241 C281 120.2(3) . . ?
C252 C242 C232 118.7(3) . . ?
C252 C242 C282 121.1(4) . . ?
C232 C242 C282 120.3(4) . . ?
C241 C251 C261 121.9(3) . . ?
C241 C251 H251 119 . . ?
C261 C251 H251 119 . . ?
C242 C252 C262 122.3(3) . . ?
C242 C252 H252 118.9 . . ?
C262 C252 H252 118.9 . . ?
C251 C261 C211 117.7(3) . . ?
C251 C261 C291 121.8(3) . . ?
C211 C261 C291 120.5(3) . . ?
C212 C262 C252 117.1(3) . . ?
C212 C262 C292 120.7(3) . . ?
C252 C262 C292 122.1(3) . . ?
C221 C271 H27A 109.5 . . ?
C221 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C221 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C222 C272 H27D 109.5 . . ?
C222 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C222 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C241 C281 H28A 109.5 . . ?
C241 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C241 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C242 C282 H28D 109.5 . . ?
C242 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C242 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C261 C291 H29A 109.5 . . ?
C261 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C261 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C262 C292 H29D 109.5 . . ?
C262 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C262 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C361 C311 C321 122.0(3) . . ?
C361 C311 N21 121.3(3) . . ?
C321 C311 N21 116.6(2) . . ?
C362 C312 C322 122.3(3) . . ?
C362 C312 N22 119.1(3) . . ?
C322 C312 N22 118.3(3) . . ?
C331 C321 C311 118.2(3) . . ?
C331 C321 C371 120.1(3) . . ?
C311 C321 C371 121.7(3) . . ?
C332 C322 C312 117.4(3) . . ?
C332 C322 C372 119.4(3) . . ?
C312 C322 C372 123.1(3) . . ?
C321 C331 C341 121.7(3) . . ?
C321 C331 H331 119.1 . . ?
C341 C331 H331 119.1 . . ?
C342 C332 C322 122.1(3) . . ?
C342 C332 H332 119 . . ?
C322 C332 H332 119 . . ?
C351 C341 C331 118.3(3) . . ?
C351 C341 C381 122.2(3) . . ?
C331 C341 C381 119.5(3) . . ?
C332 C342 C352 118.7(3) . . ?
C332 C342 C382 120.8(4) . . ?
C352 C342 C382 120.5(4) . . ?
C341 C351 C361 122.6(3) . . ?
C341 C351 H351 118.7 . . ?
C361 C351 H351 118.7 . . ?
C342 C352 C362 121.9(3) . . ?
C342 C352 H352 119 . . ?
C362 C352 H352 119 . . ?
C311 C361 C351 117.1(3) . . ?
C311 C361 C391 122.9(3) . . ?
C351 C361 C391 120.0(3) . . ?
C312 C362 C352 117.5(3) . . ?
C312 C362 C392 122.9(3) . . ?
C352 C362 C392 119.6(3) . . ?
C321 C371 H37A 109.5 . . ?
C321 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C321 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C322 C372 H37D 109.5 . . ?
C322 C372 H37E 109.5 . . ?
H37D C372 H37E 109.5 . . ?
C322 C372 H37F 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C341 C381 H38A 109.5 . . ?
C341 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C341 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C342 C382 H38D 109.5 . . ?
C342 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C342 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C361 C391 H39A 109.5 . . ?
C361 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C361 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C362 C392 H39D 109.5 . . ?
C362 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C362 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C71 N3 C82 118.6(3) . . ?
C71 N3 Zn2 126.7(2) . . ?
C82 N3 Zn2 114.53(18) . . ?
C80 N4 C81 118.3(2) . . ?
C80 N4 Zn2 128.53(19) . . ?
C81 N4 Zn2 112.55(18) . . ?
C31 N11 C41 112.3(2) . . ?
C31 N11 C211 124.4(2) . . ?
C41 N11 C211 123.3(2) . . ?
C32 N12 C42 112.1(2) . . ?
C32 N12 C212 124.2(2) . . ?
C42 N12 C212 123.6(2) . . ?
C51 N21 C31 112.1(2) . . ?
C51 N21 C311 119.6(2) . . ?
C31 N21 C311 127.2(2) . . ?
C52 N22 C32 111.5(2) . . ?
C52 N22 C312 120.9(2) . . ?
C32 N22 C312 127.6(2) . . ?
C7 O5 Zn2 84.54(18) . . ?
C7 O6 Zn2 98.21(18) . . ?
C7 O6 Zn1 139.43(18) . . ?
Zn2 O6 Zn1 110.76(9) . . ?
C61 O31 Zn1 132.08(18) . . ?
C62 O32 Zn1 128.96(17) . . ?
C61 O41 Zn2 119.62(17) . . ?
C62 O42 Zn2 127.80(18) . . ?
C21 Mn1 C11 89.24(15) . . ?
C21 Mn1 C31 92.10(13) . . ?
C11 Mn1 C31 98.64(12) . . ?
C21 Mn1 C131 113.94(17) . . ?
C11 Mn1 C131 87.98(15) . . ?
C31 Mn1 C131 153.30(15) . . ?
C21 Mn1 C141 90.17(17) . . ?
C11 Mn1 C141 118.43(14) . . ?
C31 Mn1 C141 142.90(14) . . ?
C131 Mn1 C141 38.29(16) . . ?
C21 Mn1 C151 103.78(16) . . ?
C11 Mn1 C151 151.84(14) . . ?
C31 Mn1 C151 105.60(12) . . ?
C131 Mn1 C151 63.96(14) . . ?
C141 Mn1 C151 38.46(14) . . ?
C21 Mn1 C121 151.60(16) . . ?
C11 Mn1 C121 93.57(16) . . ?
C31 Mn1 C121 115.31(14) . . ?
C131 Mn1 C121 38.12(16) . . ?
C141 Mn1 C121 63.72(17) . . ?
C151 Mn1 C121 63.27(16) . . ?
C21 Mn1 C111 140.36(17) . . ?
C11 Mn1 C111 128.52(16) . . ?
C31 Mn1 C111 93.19(12) . . ?
C131 Mn1 C111 63.27(14) . . ?
C141 Mn1 C111 63.25(16) . . ?
C151 Mn1 C111 37.33(16) . . ?
C121 Mn1 C111 37.59(15) . . ?
C22 Mn2 C12 90.46(15) . . ?
C22 Mn2 C32 97.95(12) . . ?
C12 Mn2 C32 97.14(12) . . ?
C22 Mn2 C152 89.75(15) . . ?
C12 Mn2 C152 116.46(13) . . ?
C32 Mn2 C152 145.51(12) . . ?
C22 Mn2 C142 117.70(14) . . ?
C12 Mn2 C142 88.75(14) . . ?
C32 Mn2 C142 143.86(12) . . ?
C152 Mn2 C142 38.52(13) . . ?
C22 Mn2 C132 153.98(14) . . ?
C12 Mn2 C132 97.97(14) . . ?
C32 Mn2 C132 105.30(12) . . ?
C152 Mn2 C132 64.44(14) . . ?
C142 Mn2 C132 38.61(13) . . ?
C22 Mn2 C112 98.28(15) . . ?
C12 Mn2 C112 153.10(14) . . ?
C32 Mn2 C112 106.69(12) . . ?
C152 Mn2 C112 38.83(13) . . ?
C142 Mn2 C112 64.63(13) . . ?
C132 Mn2 C112 64.15(15) . . ?
C22 Mn2 C122 134.01(15) . . ?
C12 Mn2 C122 134.36(15) . . ?
C32 Mn2 C122 87.51(12) . . ?
C152 Mn2 C122 63.93(14) . . ?
C142 Mn2 C122 64.07(13) . . ?
C132 Mn2 C122 38.14(14) . . ?
C112 Mn2 C122 37.76(15) . . ?
O6 Zn1 O6 180 2_665 . ?
O6 Zn1 O32 92.49(7) 2_665 . ?
O6 Zn1 O32 87.51(7) . . ?
O6 Zn1 O32 87.51(7) 2_665 2_665 ?
O6 Zn1 O32 92.49(7) . 2_665 ?
O32 Zn1 O32 180 . 2_665 ?
O6 Zn1 O31 92.37(7) 2_665 . ?
O6 Zn1 O31 87.63(7) . . ?
O32 Zn1 O31 92.10(7) . . ?
O32 Zn1 O31 87.90(7) 2_665 . ?
O6 Zn1 O31 87.62(7) 2_665 2_665 ?
O6 Zn1 O31 92.37(7) . 2_665 ?
O32 Zn1 O31 87.90(7) . 2_665 ?
O32 Zn1 O31 92.10(7) 2_665 2_665 ?
O31 Zn1 O31 180 . 2_665 ?
O41 Zn2 O42 100.10(8) . . ?
O41 Zn2 O6 95.23(8) . . ?
O42 Zn2 O6 103.10(8) . . ?
O41 Zn2 N3 93.18(9) . . ?
O42 Zn2 N3 97.61(8) . . ?
O6 Zn2 N3 155.87(9) . . ?
O41 Zn2 N4 168.90(8) . . ?
O42 Zn2 N4 87.01(8) . . ?
O6 Zn2 N4 91.40(8) . . ?
N3 Zn2 N4 77.33(9) . . ?
O41 Zn2 O5 89.24(9) . . ?
O42 Zn2 O5 159.57(8) . . ?
O6 Zn2 O5 57.64(8) . . ?
N3 Zn2 O5 99.98(9) . . ?
N4 Zn2 O5 86.79(9) . . ?
