# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 1021358'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 Cu N3 O5'
_chemical_formula_sum            'C18 H17 Cu N3 O5'
_chemical_formula_weight         418.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   22.004(12)
_cell_length_b                   22.004(12)
_cell_length_c                   20.67(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8669(11)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3870
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23377
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         28.11
_reflns_number_total             4700
_reflns_number_gt                3315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0415P)²+46.7964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4700
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.8249(7) -0.0503(6) 0.0549(5) 0.178(5) Uani 1 1 d . . .
H18A H 0.7888 -0.0383 0.0494 0.267 Uiso 1 1 calc R . .
H18B H 0.8120 -0.0932 0.0324 0.267 Uiso 1 1 calc R . .
H18C H 0.8683 -0.0134 0.0379 0.267 Uiso 1 1 calc R . .
C17 C 0.8001(4) -0.1313(3) 0.1516(6) 0.144(4) Uani 1 1 d . . .
H17A H 0.8155 -0.1309 0.1952 0.216 Uiso 1 1 calc R . .
H17B H 0.8126 -0.1590 0.1249 0.216 Uiso 1 1 calc R . .
H17C H 0.7501 -0.1511 0.1511 0.216 Uiso 1 1 calc R . .
N3 N 0.8337(3) -0.0598(3) 0.1269(4) 0.114(2) Uani 1 1 d . . .
C15 C 0.8805(5) -0.0143(5) 0.2294(4) 0.134(3) Uani 1 1 d . . .
H15A H 0.9063 -0.0385 0.2347 0.202 Uiso 1 1 calc R . .
H15B H 0.8347 -0.0416 0.2483 0.202 Uiso 1 1 calc R . .
H15C H 0.9050 0.0306 0.2504 0.202 Uiso 1 1 calc R . .
C12 C 0.3884(5) 0.1164(6) -0.0957(4) 0.114(3) Uani 1 1 d . . .
H12 H 0.3410 0.0832 -0.0999 0.137 Uiso 1 1 calc R . .
C16 C 0.8726(3) -0.0033(3) 0.1539(4) 0.087(2) Uani 1 1 d . . .
C3 C 0.7086(2) 0.0265(2) -0.0208(2) 0.0412(9) Uani 1 1 d . . .
H3 H 0.7458 0.0185 -0.0138 0.049 Uiso 1 1 calc R . .
C5 C 0.6022(2) -0.0006(2) -0.0775(2) 0.0475(11) Uani 1 1 d . . .
H5 H 0.5665 -0.0288 -0.1061 0.057 Uiso 1 1 calc R . .
O5 O 0.90135(18) 0.05687(17) 0.13317(18) 0.0622(9) Uani 1 1 d . . .
C4 C 0.6574(2) -0.0139(2) -0.06606(19) 0.0383(9) Uani 1 1 d . . .
C14 C 0.9291(2) 0.2676(2) 0.10269(19) 0.0357(9) Uani 1 1 d . . .
O2 O 0.74901(16) 0.16151(16) 0.10068(14) 0.0480(7) Uani 1 1 d . . .
O3 O 0.93131(15) 0.21140(14) 0.10353(14) 0.0455(7) Uani 1 1 d . . .
O4 O 0.78317(15) 0.05599(15) 0.20325(15) 0.0489(8) Uani 1 1 d . . .
Cu1 Cu 0.86309(2) 0.12843(2) 0.15236(2) 0.03214(14) Uani 1 1 d . . .
O1 O 0.80122(17) 0.09886(17) 0.07716(15) 0.0532(8) Uani 1 1 d . . .
C2 C 0.7049(2) 0.0793(2) 0.0145(2) 0.0417(9) Uani 1 1 d . . .
N1 N 0.5444(2) 0.0675(2) -0.0637(2) 0.0612(11) Uani 1 1 d . . .
C1 C 0.7570(2) 0.1167(2) 0.06831(18) 0.0380(9) Uani 1 1 d . . .
C7 C 0.6519(2) 0.0939(2) 0.0008(2) 0.0486(11) Uani 1 1 d . . .
H7 H 0.6501 0.1298 0.0228 0.058 Uiso 1 1 calc R . .
N2 N 0.5610(3) 0.1302(3) -0.0551(2) 0.0695(13) Uani 1 1 d . . .
C6 C 0.6008(2) 0.0549(2) -0.0461(2) 0.0485(11) Uani 1 1 d . . .
C9 C 0.5267(4) 0.2156(4) -0.0779(3) 0.098(2) Uani 1 1 d . . .
H9 H 0.5734 0.2491 -0.0708 0.117 Uiso 1 1 calc R . .
C13 C 0.4373(4) 0.0944(4) -0.0830(3) 0.0825(18) Uani 1 1 d . . .
H13 H 0.4236 0.0470 -0.0817 0.099 Uiso 1 1 calc R . .
C8 C 0.5061(3) 0.1456(3) -0.0725(3) 0.0679(15) Uani 1 1 d . . .
C10 C 0.4800(6) 0.2367(5) -0.0935(4) 0.124(3) Uani 1 1 d . . .
H10 H 0.4949 0.2842 -0.0984 0.149 Uiso 1 1 calc R . .
C11 C 0.4102(6) 0.1868(6) -0.1021(4) 0.120(3) Uani 1 1 d . . .
H11 H 0.3777 0.2007 -0.1122 0.144 Uiso 1 1 calc R . .


_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
C18 N3 1.528(11) . ?
C17 N3 1.455(9) . ?
N3 C16 1.235(8) . ?
C15 C16 1.602(11) . ?
C12 C11 1.380(12) . ?
C12 C13 1.407(9) . ?
C16 O5 1.224(7) . ?
C3 C4 1.390(5) . ?
C3 C2 1.409(5) . ?
C5 C6 1.397(6) . ?
C5 C4 1.403(6) . ?
O5 Cu1 2.161(3) . ?
C4 C14 1.506(5) 12_545 ?
C14 O4 1.259(5) 13_655 ?
C14 O3 1.263(5) . ?
C14 C4 1.506(5) 11_665 ?
O2 C1 1.275(5) . ?
O2 Cu1 1.991(3) 13_655 ?
O3 Cu1 1.966(3) . ?
O4 C14 1.259(5) 13_655 ?
O4 Cu1 1.984(3) . ?
Cu1 O1 1.951(3) . ?
Cu1 O2 1.991(3) 13_655 ?
Cu1 Cu1 2.6646(16) 13_655 ?
O1 C1 1.230(5) . ?
C2 C7 1.384(6) . ?
C2 C1 1.513(5) . ?
N1 N2 1.251(6) . ?
N1 C6 1.447(6) . ?
C7 C6 1.406(6) . ?
N2 C8 1.454(7) . ?
C9 C10 1.361(10) . ?
C9 C8 1.375(9) . ?
C13 C8 1.380(9) . ?
C10 C11 1.383(12) . ?

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
C16 N3 C17 130.6(9) . . ?
C16 N3 C18 111.9(7) . . ?
C17 N3 C18 117.4(8) . . ?
C11 C12 C13 120.5(9) . . ?
O5 C16 N3 130.8(9) . . ?
O5 C16 C15 117.9(6) . . ?
N3 C16 C15 111.1(7) . . ?
C4 C3 C2 120.9(4) . . ?
C6 C5 C4 120.3(4) . . ?
C16 O5 Cu1 123.0(3) . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C14 120.3(4) . 12_545 ?
C5 C4 C14 120.5(3) . 12_545 ?
O4 C14 O3 125.8(4) 13_655 . ?
O4 C14 C4 117.0(3) 13_655 11_665 ?
O3 C14 C4 117.3(3) . 11_665 ?
C1 O2 Cu1 121.7(3) . 13_655 ?
C14 O3 Cu1 122.1(2) . . ?
C14 O4 Cu1 124.3(3) 13_655 . ?
O1 Cu1 O3 88.97(15) . . ?
O1 Cu1 O4 87.95(15) . . ?
O3 Cu1 O4 167.63(12) . . ?
O1 Cu1 O2 167.75(12) . 13_655 ?
O3 Cu1 O2 89.17(14) . 13_655 ?
O4 Cu1 O2 91.31(14) . 13_655 ?
O1 Cu1 O5 94.12(14) . . ?
O3 Cu1 O5 100.81(12) . . ?
O4 Cu1 O5 91.35(12) . . ?
O2 Cu1 O5 98.12(14) 13_655 . ?
O1 Cu1 Cu1 84.62(10) . 13_655 ?
O3 Cu1 Cu1 85.17(9) . 13_655 ?
O4 Cu1 Cu1 82.62(9) . 13_655 ?
O2 Cu1 Cu1 83.16(9) 13_655 13_655 ?
O5 Cu1 Cu1 173.88(9) . 13_655 ?
C1 O1 Cu1 122.9(3) . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 121.5(4) . . ?
C3 C2 C1 119.3(4) . . ?
N2 N1 C6 111.7(4) . . ?
O1 C1 O2 127.3(4) . . ?
O1 C1 C2 116.2(3) . . ?
O2 C1 C2 116.5(4) . . ?
C2 C7 C6 120.6(4) . . ?
N1 N2 C8 113.8(5) . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 N1 116.6(4) . . ?
C7 C6 N1 123.9(4) . . ?
C10 C9 C8 121.3(8) . . ?
C8 C13 C12 117.7(7) . . ?
C9 C8 C13 120.9(6) . . ?
C9 C8 N2 115.7(6) . . ?
C13 C8 N2 123.3(6) . . ?
C9 C10 C11 119.1(9) . . ?
C12 C11 C10 120.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.11
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 1021359'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H74 Mn4 N14 O22, O'
_chemical_formula_sum            'C74 H74 Mn4 N14 O23'
_chemical_formula_weight         1747.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   14.744(7)
_cell_length_b                   16.525(8)
_cell_length_c                   19.870(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.968(9)
_cell_angle_gamma                90.00
_cell_volume                     4718(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.789
_cell_measurement_theta_max      0.888

_exptl_crystal_description       Pale
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25537
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_sigmaI/netI    0.1783
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             13841
_reflns_number_gt                6418
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         13841
_refine_ls_number_parameters     1001
_refine_ls_number_restraints     1149
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2856
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7979(8) 0.4264(8) 0.3504(6) 0.0529(19) Uani 1 1 d U . .
C2 C 0.7613(7) 0.4477(7) 0.4128(5) 0.0483(17) Uani 1 1 d U . .
C3 C 0.7985(7) 0.4073(7) 0.4739(5) 0.0484(17) Uani 1 1 d U . .
H3 H 0.8458 0.3696 0.4752 0.058 Uiso 1 1 calc R . .
C4 C 0.7663(7) 0.4223(7) 0.5330(5) 0.0470(17) Uani 1 1 d U . .
C5 C 0.6968(7) 0.4780(7) 0.5303(5) 0.0477(18) Uani 1 1 d U . .
H5 H 0.6747 0.4892 0.5696 0.057 Uiso 1 1 calc R . .
C6 C 0.6600(8) 0.5172(8) 0.4695(6) 0.0538(17) Uani 1 1 d U . .
C7 C 0.6896(7) 0.5034(7) 0.4093(5) 0.0500(18) Uani 1 1 d U . .
H7 H 0.6630 0.5300 0.3684 0.060 Uiso 1 1 calc R . .
C8 C 0.7999(7) 0.3744(7) 0.5956(5) 0.0468(19) Uani 1 1 d U . .
C9 C 0.4827(5) 0.6346(5) 0.5138(4) 0.082(2) Uani 1 1 d GU . .
C10 C 0.4654(6) 0.6570(6) 0.5772(4) 0.093(2) Uani 1 1 d GU . .
H10 H 0.5074 0.6430 0.6179 0.112 Uiso 1 1 calc R . .
C11 C 0.3855(7) 0.7003(6) 0.5798(5) 0.098(2) Uani 1 1 d GU . .
H11 H 0.3739 0.7153 0.6222 0.117 Uiso 1 1 calc R . .
C12 C 0.3227(6) 0.7212(6) 0.5190(6) 0.0955(19) Uani 1 1 d GU . .
H12 H 0.2692 0.7502 0.5208 0.115 Uiso 1 1 calc R . .
C13 C 0.3400(6) 0.6988(6) 0.4556(5) 0.095(2) Uani 1 1 d GU . .
H13 H 0.2980 0.7128 0.4150 0.114 Uiso 1 1 calc R . .
C14 C 0.4199(6) 0.6555(6) 0.4531(4) 0.091(2) Uani 1 1 d GU . .
H14 H 0.4315 0.6405 0.4106 0.110 Uiso 1 1 calc R . .
C15 C 0.8977(8) 0.2000(7) 0.2193(6) 0.0504(16) Uani 1 1 d U . .
C16 C 0.8857(8) 0.1150(7) 0.2438(6) 0.0501(18) Uani 1 1 d U . .
C17 C 0.8053(8) 0.0980(7) 0.2671(6) 0.0570(19) Uani 1 1 d U . .
H17 H 0.7604 0.1373 0.2679 0.068 Uiso 1 1 calc R . .
C18 C 0.7959(8) 0.0199(8) 0.2890(6) 0.0591(17) Uani 1 1 d U . .
C19 C 0.8578(8) -0.0390(8) 0.2864(6) 0.0579(19) Uani 1 1 d U . .
H19 H 0.8482 -0.0913 0.3005 0.070 Uiso 1 1 calc R . .
C20 C 0.9377(8) -0.0196(7) 0.2617(6) 0.0528(18) Uani 1 1 d U . .
C21 C 0.9488(8) 0.0567(7) 0.2405(6) 0.0518(18) Uani 1 1 d U . .
H21 H 1.0007 0.0692 0.2232 0.062 Uiso 1 1 calc R . .
C22 C 1.0082(9) -0.0840(7) 0.2592(6) 0.056(2) Uani 1 1 d U . .
C23 C 0.6258(5) -0.0832(6) 0.3551(5) 0.100(2) Uani 1 1 d GU . .
C24 C 0.5400(6) -0.0461(6) 0.3312(5) 0.104(2) Uani 1 1 d GU . .
H24 H 0.5357 0.0004 0.3044 0.125 Uiso 1 1 calc R . .
C25 C 0.4606(5) -0.0786(7) 0.3475(6) 0.109(2) Uani 1 1 d GU . .
H25 H 0.4032 -0.0538 0.3315 0.130 Uiso 1 1 calc R . .
C26 C 0.4670(6) -0.1481(7) 0.3876(6) 0.112(2) Uani 1 1 d GU . .
H26 H 0.4139 -0.1698 0.3985 0.135 Uiso 1 1 calc R . .
C27 C 0.5528(8) -0.1852(6) 0.4115(6) 0.115(2) Uani 1 1 d GU . .
H27 H 0.5571 -0.2317 0.4384 0.138 Uiso 1 1 calc R . .
C28 C 0.6322(6) -0.1527(6) 0.3953(5) 0.114(2) Uani 1 1 d GU . .
H28 H 0.6896 -0.1775 0.4112 0.137 Uiso 1 1 calc R . .
C29 C 0.8127(7) 0.3983(7) 0.1024(5) 0.0491(19) Uani 1 1 d U . .
C30 C 0.7498(7) 0.4218(7) 0.0352(5) 0.0448(17) Uani 1 1 d U . .
C31 C 0.6701(7) 0.4669(7) 0.0339(6) 0.0501(18) Uani 1 1 d U . .
H31 H 0.6535 0.4815 0.0747 0.060 Uiso 1 1 calc R . .
C32 C 0.6165(8) 0.4893(7) -0.0288(6) 0.0549(17) Uani 1 1 d U . .
C33 C 0.6392(7) 0.4667(7) -0.0900(5) 0.0509(18) Uani 1 1 d U . .
H33 H 0.6021 0.4813 -0.1325 0.061 Uiso 1 1 calc R . .
C34 C 0.7202(7) 0.4210(7) -0.0854(5) 0.0465(17) Uani 1 1 d U . .
C35 C 0.7741(7) 0.4013(6) -0.0240(5) 0.0448(17) Uani 1 1 d U . .
H35 H 0.8291 0.3731 -0.0222 0.054 Uiso 1 1 calc R . .
C36 C 0.7481(7) 0.3953(7) -0.1498(5) 0.0470(19) Uani 1 1 d U . .
C37 C 0.4303(5) 0.6005(5) 0.0096(5) 0.101(2) Uani 1 1 d GU . .
C38 C 0.4134(7) 0.6311(7) 0.0708(5) 0.117(2) Uani 1 1 d GU . .
H38 H 0.4547 0.6201 0.1126 0.140 Uiso 1 1 calc R . .
C39 C 0.3348(8) 0.6780(7) 0.0697(6) 0.116(2) Uani 1 1 d GU . .
H39 H 0.3235 0.6984 0.1106 0.139 Uiso 1 1 calc R . .
C40 C 0.2731(6) 0.6944(7) 0.0073(7) 0.1154(19) Uani 1 1 d GU . .
H40 H 0.2205 0.7258 0.0065 0.138 Uiso 1 1 calc R . .
C41 C 0.2900(6) 0.6638(7) -0.0539(6) 0.116(2) Uani 1 1 d GU . .
H41 H 0.2487 0.6748 -0.0957 0.139 Uiso 1 1 calc R . .
C42 C 0.3685(7) 0.6169(7) -0.0528(5) 0.111(2) Uani 1 1 d GU . .
H42 H 0.3798 0.5965 -0.0937 0.133 Uiso 1 1 calc R . .
C43 C 1.0370(7) 0.4351(7) 0.2491(6) 0.0484(19) Uani 1 1 d U . .
C44 C 1.1264(7) 0.4809(7) 0.2507(6) 0.0486(17) Uani 1 1 d U . .
C45 C 1.2026(7) 0.4397(8) 0.2413(6) 0.0536(19) Uani 1 1 d U . .
H45 H 1.2014 0.3838 0.2359 0.064 Uiso 1 1 calc R . .
C46 C 1.2823(9) 0.4841(8) 0.2402(7) 0.0640(17) Uani 1 1 d U . .
C47 C 1.2862(8) 0.5671(7) 0.2493(6) 0.0536(19) Uani 1 1 d U . .
H47 H 1.3407 0.5959 0.2502 0.064 Uiso 1 1 calc R . .
C48 C 1.2070(7) 0.6052(7) 0.2568(6) 0.0492(17) Uani 1 1 d U . .
C49 C 1.1276(8) 0.5624(7) 0.2585(5) 0.0483(17) Uani 1 1 d U . .
H49 H 1.0748 0.5893 0.2651 0.058 Uiso 1 1 calc R . .
C50 C 1.2090(8) 0.6933(7) 0.2640(6) 0.0511(19) Uani 1 1 d U . .
C51 C 1.4493(5) 0.3380(6) 0.2233(5) 0.114(2) Uani 1 1 d GU . .
C52 C 1.4467(7) 0.2540(7) 0.2202(6) 0.127(2) Uani 1 1 d GU . .
H52 H 1.3936 0.2264 0.2252 0.153 Uiso 1 1 calc R . .
C53 C 1.5234(8) 0.2111(6) 0.2097(7) 0.132(2) Uani 1 1 d GU . .
H53 H 1.5216 0.1549 0.2076 0.158 Uiso 1 1 calc R . .
C54 C 1.6028(7) 0.2523(8) 0.2022(7) 0.128(2) Uani 1 1 d GU . .
H54 H 1.6541 0.2236 0.1952 0.154 Uiso 1 1 calc R . .
C55 C 1.6055(6) 0.3363(8) 0.2053(6) 0.127(2) Uani 1 1 d GU . .
H55 H 1.6586 0.3638 0.2003 0.152 Uiso 1 1 calc R . .
C56 C 1.5287(7) 0.3792(6) 0.2159(6) 0.126(2) Uani 1 1 d GU . .
H56 H 1.5305 0.4354 0.2180 0.151 Uiso 1 1 calc R . .
C57 C 0.9784(10) -0.2438(10) 0.4753(7) 0.089(3) Uani 1 1 d U . .
H57 H 1.0354 -0.2191 0.4930 0.106 Uiso 1 1 calc R . .
C58 C 0.8460(12) -0.3215(13) 0.4931(9) 0.128(5) Uani 1 1 d U . .
H58A H 0.7957 -0.2915 0.5044 0.192 Uiso 1 1 calc R . .
H58B H 0.8489 -0.3743 0.5137 0.192 Uiso 1 1 calc R . .
H58C H 0.8358 -0.3268 0.4438 0.192 Uiso 1 1 calc R . .
C59 C 0.9730(12) -0.2726(13) 0.5961(7) 0.116(5) Uani 1 1 d U . .
H59A H 1.0309 -0.2437 0.6046 0.175 Uiso 1 1 calc R . .
H59B H 0.9832 -0.3259 0.6155 0.175 Uiso 1 1 calc R . .
H59C H 0.9297 -0.2442 0.6172 0.175 Uiso 1 1 calc R . .
C60 C 0.8599(11) -0.3650(12) 0.2502(9) 0.103(5) Uani 1 1 d U . .
H60 H 0.8637 -0.4202 0.2420 0.123 Uiso 1 1 calc R . .
C61 C 0.7648(14) -0.2440(14) 0.2577(12) 0.159(5) Uani 1 1 d U . .
H61A H 0.8042 -0.2354 0.3027 0.239 Uiso 1 1 calc R . .
H61B H 0.7009 -0.2379 0.2602 0.239 Uiso 1 1 calc R . .
H61C H 0.7796 -0.2050 0.2260 0.239 Uiso 1 1 calc R . .
C62 C 0.6970(13) -0.3824(13) 0.2020(11) 0.143(6) Uani 1 1 d U . .
H62A H 0.7132 -0.4244 0.1734 0.214 Uiso 1 1 calc R . .
H62B H 0.6501 -0.3482 0.1747 0.214 Uiso 1 1 calc R . .
H62C H 0.6734 -0.4062 0.2387 0.214 Uiso 1 1 calc R . .
C63 C 1.0657(10) -0.4164(10) 0.4113(7) 0.082(3) Uani 1 1 d U . .
H63 H 1.0226 -0.4374 0.3739 0.098 Uiso 1 1 calc R . .
C64 C 1.0437(12) -0.5405(10) 0.4740(9) 0.123(5) Uani 1 1 d U . .
H64A H 1.0019 -0.5532 0.4309 0.185 Uiso 1 1 calc R . .
H64B H 1.0098 -0.5389 0.5100 0.185 Uiso 1 1 calc R . .
H64C H 1.0913 -0.5812 0.4846 0.185 Uiso 1 1 calc R . .
C65 C 1.1532(13) -0.4285(12) 0.5306(9) 0.125(5) Uani 1 1 d U . .
H65A H 1.1826 -0.3808 0.5181 0.188 Uiso 1 1 calc R . .
H65B H 1.1997 -0.4686 0.5480 0.188 Uiso 1 1 calc R . .
H65C H 1.1201 -0.4153 0.5656 0.188 Uiso 1 1 calc R . .
C66 C 1.0355(14) 0.1875(13) 0.0180(9) 0.136(2) Uani 1 1 d U . .
H66 H 1.0781 0.1603 0.0521 0.163 Uiso 1 1 calc R . .
C67 C 0.9714(16) 0.2084(14) -0.1034(10) 0.163(5) Uani 1 1 d U . .
H67A H 0.9085 0.1897 -0.1089 0.244 Uiso 1 1 calc R . .
H67B H 0.9925 0.1976 -0.1448 0.244 Uiso 1 1 calc R . .
H67C H 0.9739 0.2655 -0.0945 0.244 Uiso 1 1 calc R . .
C68 C 1.0874(16) 0.0895(14) -0.0587(11) 0.167(5) Uani 1 1 d U . .
H68A H 1.1518 0.0963 -0.0362 0.250 Uiso 1 1 calc R . .
H68B H 1.0820 0.0829 -0.1074 0.250 Uiso 1 1 calc R . .
H68C H 1.0630 0.0425 -0.0405 0.250 Uiso 1 1 calc R . .
C69 C 1.1641(10) 0.2116(8) 0.2244(8) 0.079(4) Uani 1 1 d U . .
H69 H 1.1457 0.2372 0.2609 0.095 Uiso 1 1 calc R . .
C70 C 1.2349(13) 0.1003(11) 0.1772(10) 0.124(5) Uani 1 1 d U . .
H70A H 1.1905 0.0576 0.1636 0.186 Uiso 1 1 calc R . .
H70B H 1.2965 0.0779 0.1894 0.186 Uiso 1 1 calc R . .
H70C H 1.2310 0.1376 0.1396 0.186 Uiso 1 1 calc R . .
C71 C 1.2361(12) 0.1083(10) 0.3081(9) 0.112(5) Uani 1 1 d U . .
H71A H 1.2307 0.1487 0.3417 0.169 Uiso 1 1 calc R . .
H71B H 1.2986 0.0876 0.3179 0.169 Uiso 1 1 calc R . .
H71C H 1.1935 0.0649 0.3101 0.169 Uiso 1 1 calc R . .
C72 C 1.0580(15) 0.4164(15) 0.0285(11) 0.145(3) Uani 1 1 d U . .
H72 H 1.0061 0.3912 0.0013 0.174 Uiso 1 1 calc R . .
C73 C 1.0705(17) 0.4893(16) -0.0714(12) 0.179(6) Uani 1 1 d U . .
H73A H 1.0661 0.4423 -0.1003 0.269 Uiso 1 1 calc R . .
H73B H 1.1161 0.5257 -0.0819 0.269 Uiso 1 1 calc R . .
H73C H 1.0112 0.5159 -0.0794 0.269 Uiso 1 1 calc R . .
C74 C 1.1901(16) 0.4998(16) 0.0463(12) 0.169(6) Uani 1 1 d U . .
H74A H 1.1781 0.5514 0.0647 0.253 Uiso 1 1 calc R . .
H74B H 1.2374 0.5056 0.0204 0.253 Uiso 1 1 calc R . .
H74C H 1.2110 0.4624 0.0836 0.253 Uiso 1 1 calc R . .
Mn1 Mn 0.86942(10) 0.37880(9) 0.25030(7) 0.0396(4) Uani 1 1 d . . .
Mn2 Mn 1.19152(11) -0.14864(10) 0.25337(8) 0.0447(4) Uani 1 1 d . . .
Mn3 Mn 1.01007(11) 0.30151(10) 0.13469(8) 0.0440(4) Uani 1 1 d . . .
Mn4 Mn 1.04045(11) -0.25249(10) 0.33905(8) 0.0489(4) Uani 1 1 d . . .
N1 N 0.5823(7) 0.5732(6) 0.4644(5) 0.063(3) Uani 1 1 d . . .
N2 N 0.5643(7) 0.5885(7) 0.5192(6) 0.071(3) Uani 1 1 d . . .
N3 N 0.7078(7) 0.0031(7) 0.3070(6) 0.067(3) Uani 1 1 d . . .
N4 N 0.7095(8) -0.0609(9) 0.3369(7) 0.101(4) Uani 1 1 d . . .
N5 N 0.5309(7) 0.5335(7) -0.0373(5) 0.072(3) Uani 1 1 d . . .
N6 N 0.5116(8) 0.5519(8) 0.0162(6) 0.089(4) Uani 1 1 d . . .
N7 N 1.3694(6) 0.4455(7) 0.2335(7) 0.078(4) Uani 1 1 d . . .
N8 N 1.3631(7) 0.3731(8) 0.2308(7) 0.096(4) Uani 1 1 d . . .
N9 N 1.2141(9) 0.1444(8) 0.2388(7) 0.093(4) Uani 1 1 d . . .
N10 N 1.0311(11) 0.1661(10) -0.0454(7) 0.134(3) Uani 1 1 d U . .
N11 N 1.0966(13) 0.4664(12) -0.0031(8) 0.168(8) Uani 1 1 d . . .
N12 N 1.0870(9) -0.4609(8) 0.4688(7) 0.098(5) Uani 1 1 d . . .
N13 N 0.9340(8) -0.2787(8) 0.5195(7) 0.094(4) Uani 1 1 d . . .
N14 N 0.7810(9) -0.3333(8) 0.2317(10) 0.134(7) Uani 1 1 d . . .
O1 O 0.8614(6) 0.3758(6) 0.3569(4) 0.073(3) Uani 1 1 d . . .
O2 O 0.7660(6) 0.4602(7) 0.2950(4) 0.081(3) Uani 1 1 d . . .
O3 O 0.8542(5) 0.2554(5) 0.2397(4) 0.061(2) Uani 1 1 d U . .
O4 O 0.9544(5) 0.2062(4) 0.1817(4) 0.055(2) Uani 1 1 d U . .
O5 O 0.7898(6) 0.4181(6) 0.1572(4) 0.068(3) Uani 1 1 d . . .
O6 O 0.8832(5) 0.3608(6) 0.0997(4) 0.075(3) Uani 1 1 d . . .
O7 O 0.9722(5) 0.4724(5) 0.2664(5) 0.067(2) Uani 1 1 d . . .
O8 O 1.0296(5) 0.3633(4) 0.2324(4) 0.050(2) Uani 1 1 d . . .
O9 O 0.7652(5) 0.3876(5) 0.6454(3) 0.061(2) Uani 1 1 d . . .
O10 O 0.8635(6) 0.3257(5) 0.5943(4) 0.066(3) Uani 1 1 d . . .
O11 O 0.7084(5) 0.4184(5) -0.2072(3) 0.054(2) Uani 1 1 d . . .
O12 O 0.8173(5) 0.3517(6) -0.1434(4) 0.069(2) Uani 1 1 d . . .
O13 O 1.1347(5) 0.7297(4) 0.2684(3) 0.047(2) Uani 1 1 d . . .
O14 O 1.2790(5) 0.7343(5) 0.2617(4) 0.068(2) Uani 1 1 d . . .
O15 O 1.0761(6) 0.3953(5) 0.0879(4) 0.078(3) Uani 1 1 d U . .
O16 O 1.1410(5) 0.2417(6) 0.1692(4) 0.071(3) Uani 1 1 d . . .
O17 O 0.9904(6) 0.2382(6) 0.0363(4) 0.075(2) Uani 1 1 d U . .
O18 O 1.0801(6) -0.0673(5) 0.2415(5) 0.071(3) Uani 1 1 d . . .
O19 O 0.9856(6) -0.1528(6) 0.2768(5) 0.081(3) Uani 1 1 d . . .
O20 O 0.9479(6) -0.2427(6) 0.4129(5) 0.085(3) Uani 1 1 d . . .
O21 O 1.0980(6) -0.3518(5) 0.4047(4) 0.068(3) Uani 1 1 d . . .
O22 O 0.9352(7) -0.3298(6) 0.2790(5) 0.081(3) Uani 1 1 d . . .
O23 O 0.642(3) 0.777(3) 0.9911(15) 0.63(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.230(13) . ?
C1 O1 1.241(14) . ?
C1 C2 1.501(15) . ?
C2 C3 1.387(14) . ?
C2 C7 1.390(15) . ?
C3 C4 1.384(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(15) . ?
C4 C8 1.463(14) . ?
C5 C6 1.372(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(15) . ?
C6 N1 1.457(15) . ?
C7 H7 0.9300 . ?
C8 O9 1.233(12) . ?
C8 O10 1.240(13) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 N2 1.408(12) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.237(13) . ?
C15 O4 1.244(13) . ?
C15 C16 1.510(15) . ?
C16 C21 1.352(16) . ?
C16 C17 1.394(16) . ?
C17 C18 1.379(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.343(17) . ?
C18 N3 1.450(15) . ?
C19 C20 1.411(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.350(15) . ?
C20 C22 1.497(17) . ?
C21 H21 0.9300 . ?
C22 O18 1.221(14) . ?
C22 O19 1.256(14) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 N4 1.411(13) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O6 1.221(13) . ?
C29 O5 1.253(13) . ?
C29 C30 1.496(14) . ?
C30 C35 1.347(14) . ?
C30 C31 1.387(15) . ?
C31 C32 1.368(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(15) . ?
C32 N5 1.435(14) . ?
C33 C34 1.398(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.338(14) . ?
C34 C36 1.491(14) . ?
C35 H35 0.9300 . ?
C36 O11 1.221(11) . ?
C36 O12 1.232(12) . ?
C36 Mn2 2.526(10) 2_755 ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C37 N6 1.425(13) . ?
C38 C39 1.3900 . ?
C38 H38 0.9300 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 O8 1.230(13) . ?
C43 O7 1.248(13) . ?
C43 C44 1.514(15) . ?
C44 C49 1.356(15) . ?
C44 C45 1.362(15) . ?
C45 C46 1.390(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(17) . ?
C46 N7 1.465(15) . ?
C47 C48 1.364(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.374(15) . ?
C48 C50 1.462(16) . ?
C49 H49 0.9300 . ?
C50 O14 1.244(13) . ?
C50 O13 1.269(12) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 N8 1.435(13) . ?
C52 C53 1.3900 . ?
C52 H52 0.9300 . ?
C53 C54 1.3900 . ?
C53 H53 0.9300 . ?
C54 C55 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O20 1.220(15) . ?
C57 N13 1.339(18) . ?
C57 H57 0.9300 . ?
C58 N13 1.467(19) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N13 1.505(18) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 N14 1.253(19) . ?
C60 O22 1.271(17) . ?
C60 H60 0.9300 . ?
C61 N14 1.60(3) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N14 1.49(2) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 O21 1.189(16) . ?
C63 N12 1.335(18) . ?
C63 H63 0.9300 . ?
C64 N12 1.48(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 N12 1.49(2) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 O17 1.178(19) . ?
C66 N10 1.30(2) . ?
C66 H66 0.9300 . ?
C67 N10 1.46(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 N10 1.57(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 O16 1.184(16) . ?
C69 N9 1.330(18) . ?
C69 H69 0.9300 . ?
C70 N9 1.51(2) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 N9 1.47(2) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 O15 1.20(2) . ?
C72 N11 1.25(2) . ?
C72 H72 0.9300 . ?
C73 N11 1.38(2) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 N11 1.60(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
Mn1 O3 2.058(8) . ?
Mn1 O5 2.061(8) . ?
Mn1 O7 2.139(8) . ?
Mn1 O1 2.148(7) . ?
Mn1 O2 2.351(9) . ?
Mn1 O8 2.478(7) . ?
Mn2 O9 2.057(7) 2_746 ?
Mn2 O18 2.095(9) . ?
Mn2 O12 2.159(7) 2_745 ?
Mn2 O11 2.202(7) 2_745 ?
Mn2 O13 2.224(7) 1_545 ?
Mn2 O14 2.310(8) 1_545 ?
Mn2 C36 2.526(10) 2_745 ?
Mn3 O6 2.088(8) . ?
Mn3 O4 2.090(7) . ?
Mn3 O16 2.140(8) . ?
Mn3 O15 2.151(8) . ?
Mn3 O8 2.156(7) . ?
Mn3 O17 2.178(8) . ?
Mn4 O19 2.109(9) . ?
Mn4 O10 2.143(8) 2_746 ?
Mn4 O21 2.148(9) . ?
Mn4 O22 2.152(10) . ?
Mn4 O13 2.205(7) 1_545 ?
Mn4 O20 2.223(9) . ?
N1 N2 1.204(14) . ?
N3 N4 1.210(16) . ?
N5 N6 1.198(14) . ?
N7 N8 1.200(15) . ?
O9 Mn2 2.057(7) 2_756 ?
O10 Mn4 2.143(8) 2_756 ?
O11 Mn2 2.202(7) 2_755 ?
O12 Mn2 2.159(7) 2_755 ?
O13 Mn4 2.205(7) 1_565 ?
O13 Mn2 2.224(7) 1_565 ?
O14 Mn2 2.310(8) 1_565 ?

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
O2 C1 O1 121.7(11) . . ?
O2 C1 C2 119.9(11) . . ?
O1 C1 C2 118.4(10) . . ?
C3 C2 C7 120.7(9) . . ?
C3 C2 C1 117.7(10) . . ?
C7 C2 C1 121.5(10) . . ?
C4 C3 C2 120.8(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.0(10) . . ?
C5 C4 C8 120.3(9) . . ?
C3 C4 C8 120.5(10) . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 123.0(11) . . ?
C5 C6 N1 120.6(10) . . ?
C7 C6 N1 116.2(10) . . ?
C6 C7 C2 116.7(10) . . ?
C6 C7 H7 121.6 . . ?
C2 C7 H7 121.6 . . ?
O9 C8 O10 125.7(10) . . ?
O9 C8 C4 117.7(10) . . ?
O10 C8 C4 116.6(9) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 N2 113.8(7) . . ?
C14 C9 N2 126.2(7) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O3 C15 O4 127.2(10) . . ?
O3 C15 C16 118.3(10) . . ?
O4 C15 C16 114.4(10) . . ?
C21 C16 C17 121.2(11) . . ?
C21 C16 C15 121.0(10) . . ?
C17 C16 C15 117.7(10) . . ?
C18 C17 C16 116.5(11) . . ?
C18 C17 H17 121.7 . . ?
C16 C17 H17 121.7 . . ?
C19 C18 C17 123.3(12) . . ?
C19 C18 N3 121.7(11) . . ?
C17 C18 N3 114.5(11) . . ?
C18 C19 C20 118.5(12) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 119.3(11) . . ?
C21 C20 C22 121.4(11) . . ?
C19 C20 C22 119.3(10) . . ?
C20 C21 C16 121.2(11) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
O18 C22 O19 125.9(12) . . ?
O18 C22 C20 120.1(11) . . ?
O19 C22 C20 113.9(11) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 N4 125.4(8) . . ?
C28 C23 N4 114.3(8) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O6 C29 O5 124.6(10) . . ?
O6 C29 C30 117.1(9) . . ?
O5 C29 C30 118.2(10) . . ?
C35 C30 C31 120.6(10) . . ?
C35 C30 C29 118.8(9) . . ?
C31 C30 C29 120.6(9) . . ?
C32 C31 C30 118.4(10) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C33 121.5(10) . . ?
C31 C32 N5 123.9(10) . . ?
C33 C32 N5 114.5(10) . . ?
C32 C33 C34 117.4(10) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 H33 121.3 . . ?
C35 C34 C33 120.9(10) . . ?
C35 C34 C36 119.4(9) . . ?
C33 C34 C36 119.6(9) . . ?
C34 C35 C30 121.0(10) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
O11 C36 O12 119.3(9) . . ?
O11 C36 C34 123.2(10) . . ?
O12 C36 C34 117.4(9) . . ?
O11 C36 Mn2 60.7(5) . 2_755 ?
O12 C36 Mn2 58.7(5) . 2_755 ?
C34 C36 Mn2 175.5(8) . 2_755 ?
C38 C37 C42 120.0 . . ?
C38 C37 N6 115.9(8) . . ?
C42 C37 N6 124.1(8) . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
O8 C43 O7 121.6(10) . . ?
O8 C43 C44 120.8(9) . . ?
O7 C43 C44 117.6(10) . . ?
C49 C44 C45 121.5(11) . . ?
C49 C44 C43 119.2(10) . . ?
C45 C44 C43 119.2(10) . . ?
C44 C45 C46 117.7(12) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 C45 122.1(11) . . ?
C47 C46 N7 115.6(11) . . ?
C45 C46 N7 122.2(11) . . ?
C48 C47 C46 117.4(11) . . ?
C48 C47 H47 121.3 . . ?
C46 C47 H47 121.3 . . ?
C47 C48 C49 121.4(11) . . ?
C47 C48 C50 118.1(10) . . ?
C49 C48 C50 120.5(10) . . ?
C44 C49 C48 119.8(10) . . ?
C44 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
O14 C50 O13 118.7(11) . . ?
O14 C50 C48 122.5(10) . . ?
O13 C50 C48 118.6(10) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 N8 113.0(8) . . ?
C56 C51 N8 126.9(8) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
O20 C57 N13 123.3(14) . . ?
O20 C57 H57 118.3 . . ?
N13 C57 H57 118.3 . . ?
N13 C58 H58A 109.5 . . ?
N13 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N13 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N13 C59 H59A 109.5 . . ?
N13 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N13 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N14 C60 O22 126.8(18) . . ?
N14 C60 H60 116.6 . . ?
O22 C60 H60 116.6 . . ?
N14 C61 H61A 109.5 . . ?
N14 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N14 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N14 C62 H62A 109.5 . . ?
N14 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N14 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O21 C63 N12 124.5(14) . . ?
O21 C63 H63 117.7 . . ?
N12 C63 H63 117.7 . . ?
N12 C64 H64A 109.5 . . ?
N12 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N12 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N12 C65 H65A 109.5 . . ?
N12 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N12 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O17 C66 N10 125.9(18) . . ?
O17 C66 H66 117.1 . . ?
N10 C66 H66 117.1 . . ?
N10 C67 H67A 109.5 . . ?
N10 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N10 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N10 C68 H68A 109.5 . . ?
N10 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N10 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O16 C69 N9 125.5(15) . . ?
O16 C69 H69 117.3 . . ?
N9 C69 H69 117.3 . . ?
N9 C70 H70A 109.5 . . ?
N9 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N9 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N9 C71 H71A 109.5 . . ?
N9 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N9 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O15 C72 N11 131(2) . . ?
O15 C72 H72 114.4 . . ?
N11 C72 H72 114.4 . . ?
N11 C73 H73A 109.5 . . ?
N11 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N11 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N11 C74 H74A 109.5 . . ?
N11 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N11 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O3 Mn1 O5 101.1(3) . . ?
O3 Mn1 O7 142.2(3) . . ?
O5 Mn1 O7 98.5(4) . . ?
O3 Mn1 O1 92.8(3) . . ?
O5 Mn1 O1 138.3(3) . . ?
O7 Mn1 O1 93.6(3) . . ?
O3 Mn1 O2 122.7(3) . . ?
O5 Mn1 O2 82.6(3) . . ?
O7 Mn1 O2 91.6(3) . . ?
O1 Mn1 O2 57.1(3) . . ?
O3 Mn1 O8 88.2(3) . . ?
O5 Mn1 O8 105.8(3) . . ?
O7 Mn1 O8 55.3(3) . . ?
O1 Mn1 O8 113.8(3) . . ?
O2 Mn1 O8 146.3(3) . . ?
O9 Mn2 O18 89.2(3) 2_746 . ?
O9 Mn2 O12 157.4(3) 2_746 2_745 ?
O18 Mn2 O12 91.0(3) . 2_745 ?
O9 Mn2 O11 99.8(3) 2_746 2_745 ?
O18 Mn2 O11 102.2(3) . 2_745 ?
O12 Mn2 O11 58.1(3) 2_745 2_745 ?
O9 Mn2 O13 100.1(3) 2_746 1_545 ?
O18 Mn2 O13 106.6(3) . 1_545 ?
O12 Mn2 O13 101.5(3) 2_745 1_545 ?
O11 Mn2 O13 144.9(3) 2_745 1_545 ?
O9 Mn2 O14 97.3(3) 2_746 1_545 ?
O18 Mn2 O14 163.1(3) . 1_545 ?
O12 Mn2 O14 88.9(3) 2_745 1_545 ?
O11 Mn2 O14 92.1(3) 2_745 1_545 ?
O13 Mn2 O14 56.9(3) 1_545 1_545 ?
O9 Mn2 C36 128.6(3) 2_746 2_745 ?
O18 Mn2 C36 97.8(3) . 2_745 ?
O12 Mn2 C36 29.2(3) 2_745 2_745 ?
O11 Mn2 C36 28.9(3) 2_745 2_745 ?
O13 Mn2 C36 125.6(3) 1_545 2_745 ?
O14 Mn2 C36 90.4(3) 1_545 2_745 ?
O6 Mn3 O4 95.1(3) . . ?
O6 Mn3 O16 179.0(4) . . ?
O4 Mn3 O16 85.7(3) . . ?
O6 Mn3 O15 88.7(4) . . ?
O4 Mn3 O15 176.2(3) . . ?
O16 Mn3 O15 90.4(4) . . ?
O6 Mn3 O8 90.3(3) . . ?
O4 Mn3 O8 86.6(3) . . ?
O16 Mn3 O8 90.1(3) . . ?
O15 Mn3 O8 93.8(3) . . ?
O6 Mn3 O17 89.9(3) . . ?
O4 Mn3 O17 93.0(3) . . ?
O16 Mn3 O17 89.7(3) . . ?
O15 Mn3 O17 86.6(4) . . ?
O8 Mn3 O17 179.6(3) . . ?
O19 Mn4 O10 90.3(3) . 2_746 ?
O19 Mn4 O21 178.5(4) . . ?
O10 Mn4 O21 88.2(3) 2_746 . ?
O19 Mn4 O22 90.2(4) . . ?
O10 Mn4 O22 174.4(3) 2_746 . ?
O21 Mn4 O22 91.2(3) . . ?
O19 Mn4 O13 86.8(3) . 1_545 ?
O10 Mn4 O13 92.9(3) 2_746 1_545 ?
O21 Mn4 O13 93.7(3) . 1_545 ?
O22 Mn4 O13 92.7(3) . 1_545 ?
O19 Mn4 O20 96.9(4) . . ?
O10 Mn4 O20 88.1(3) 2_746 . ?
O21 Mn4 O20 82.7(4) . . ?
O22 Mn4 O20 86.3(4) . . ?
O13 Mn4 O20 176.2(3) 1_545 . ?
N2 N1 C6 113.6(10) . . ?
N1 N2 C9 113.8(10) . . ?
N4 N3 C18 111.5(11) . . ?
N3 N4 C23 115.5(11) . . ?
N6 N5 C32 113.8(10) . . ?
N5 N6 C37 115.2(10) . . ?
N8 N7 C46 112.2(10) . . ?
N7 N8 C51 110.2(10) . . ?
C69 N9 C71 122.4(15) . . ?
C69 N9 C70 115.6(14) . . ?
C71 N9 C70 121.4(13) . . ?
C66 N10 C67 121.7(16) . . ?
C66 N10 C68 118.0(16) . . ?
C67 N10 C68 120.1(15) . . ?
C72 N11 C73 128(2) . . ?
C72 N11 C74 110.2(17) . . ?
C73 N11 C74 121.4(18) . . ?
C63 N12 C64 121.9(13) . . ?
C63 N12 C65 119.6(14) . . ?
C64 N12 C65 118.5(13) . . ?
C57 N13 C58 119.7(13) . . ?
C57 N13 C59 120.2(12) . . ?
C58 N13 C59 120.1(13) . . ?
C60 N14 C62 121.5(16) . . ?
C60 N14 C61 119.2(15) . . ?
C62 N14 C61 117.4(14) . . ?
C1 O1 Mn1 95.1(7) . . ?
C1 O2 Mn1 86.0(7) . . ?
C15 O3 Mn1 135.5(7) . . ?
C15 O4 Mn3 135.6(7) . . ?
C29 O5 Mn1 119.2(7) . . ?
C29 O6 Mn3 158.6(7) . . ?
C43 O7 Mn1 99.3(7) . . ?
C43 O8 Mn3 133.3(7) . . ?
C43 O8 Mn1 83.8(6) . . ?
Mn3 O8 Mn1 103.8(3) . . ?
C8 O9 Mn2 129.8(7) . 2_756 ?
C8 O10 Mn4 141.0(7) . 2_756 ?
C36 O11 Mn2 90.4(6) . 2_755 ?
C36 O12 Mn2 92.2(6) . 2_755 ?
C50 O13 Mn4 141.7(7) . 1_565 ?
C50 O13 Mn2 93.6(7) . 1_565 ?
Mn4 O13 Mn2 105.9(3) 1_565 1_565 ?
C50 O14 Mn2 90.3(7) . 1_565 ?
C72 O15 Mn3 127.7(13) . . ?
C69 O16 Mn3 122.8(9) . . ?
C66 O17 Mn3 130.4(11) . . ?
C22 O18 Mn2 122.1(8) . . ?
C22 O19 Mn4 141.2(8) . . ?
C57 O20 Mn4 121.9(9) . . ?
C63 O21 Mn4 129.8(9) . . ?
C60 O22 Mn4 166.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 179.1(11) . . . . ?
O1 C1 C2 C3 -2.1(17) . . . . ?
O2 C1 C2 C7 1.9(18) . . . . ?
O1 C1 C2 C7 -179.4(11) . . . . ?
C7 C2 C3 C4 -1.0(17) . . . . ?
C1 C2 C3 C4 -178.3(10) . . . . ?
C2 C3 C4 C5 -0.1(17) . . . . ?
C2 C3 C4 C8 174.5(10) . . . . ?
C3 C4 C5 C6 0.5(17) . . . . ?
C8 C4 C5 C6 -174.1(11) . . . . ?
C4 C5 C6 C7 0.1(19) . . . . ?
C4 C5 C6 N1 176.3(11) . . . . ?
C5 C6 C7 C2 -1.1(18) . . . . ?
N1 C6 C7 C2 -177.5(10) . . . . ?
C3 C2 C7 C6 1.6(17) . . . . ?
C1 C2 C7 C6 178.7(11) . . . . ?
C5 C4 C8 O9 -1.7(16) . . . . ?
C3 C4 C8 O9 -176.2(10) . . . . ?
C5 C4 C8 O10 -179.4(11) . . . . ?
C3 C4 C8 O10 6.1(16) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
N2 C9 C10 C11 -177.7(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
N2 C9 C14 C13 177.4(9) . . . . ?
O3 C15 C16 C21 -160.9(11) . . . . ?
O4 C15 C16 C21 16.7(15) . . . . ?
O3 C15 C16 C17 22.0(15) . . . . ?
O4 C15 C16 C17 -160.4(10) . . . . ?
C21 C16 C17 C18 2.6(17) . . . . ?
C15 C16 C17 C18 179.7(10) . . . . ?
C16 C17 C18 C19 -2.4(18) . . . . ?
C16 C17 C18 N3 -174.9(10) . . . . ?
C17 C18 C19 C20 1.7(19) . . . . ?
N3 C18 C19 C20 173.7(11) . . . . ?
C18 C19 C20 C21 -1.2(17) . . . . ?
C18 C19 C20 C22 179.3(11) . . . . ?
C19 C20 C21 C16 1.5(17) . . . . ?
C22 C20 C21 C16 -178.9(11) . . . . ?
C17 C16 C21 C20 -2.3(18) . . . . ?
C15 C16 C21 C20 -179.3(10) . . . . ?
C21 C20 C22 O18 4.4(18) . . . . ?
C19 C20 C22 O18 -176.1(11) . . . . ?
C21 C20 C22 O19 -175.9(11) . . . . ?
C19 C20 C22 O19 3.6(16) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
N4 C23 C24 C25 173.6(10) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
N4 C23 C28 C27 -174.3(9) . . . . ?
O6 C29 C30 C35 -0.6(16) . . . . ?
O5 C29 C30 C35 179.6(11) . . . . ?
O6 C29 C30 C31 -177.8(11) . . . . ?
O5 C29 C30 C31 2.4(16) . . . . ?
C35 C30 C31 C32 0.6(17) . . . . ?
C29 C30 C31 C32 177.7(11) . . . . ?
C30 C31 C32 C33 1.3(18) . . . . ?
C30 C31 C32 N5 177.8(11) . . . . ?
C31 C32 C33 C34 -1.1(18) . . . . ?
N5 C32 C33 C34 -177.9(11) . . . . ?
C32 C33 C34 C35 -1.1(17) . . . . ?
C32 C33 C34 C36 -179.8(11) . . . . ?
C33 C34 C35 C30 3.0(17) . . . . ?
C36 C34 C35 C30 -178.3(10) . . . . ?
C31 C30 C35 C34 -2.7(17) . . . . ?
C29 C30 C35 C34 -179.9(10) . . . . ?
C35 C34 C36 O11 -171.6(11) . . . . ?
C33 C34 C36 O11 7.1(17) . . . . ?
C35 C34 C36 O12 4.9(16) . . . . ?
C33 C34 C36 O12 -176.4(11) . . . . ?
C35 C34 C36 Mn2 -25(11) . . . 2_755 ?
C33 C34 C36 Mn2 154(10) . . . 2_755 ?
C42 C37 C38 C39 0.0 . . . . ?
N6 C37 C38 C39 -178.9(9) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
N6 C37 C42 C41 178.8(10) . . . . ?
O8 C43 C44 C49 169.7(10) . . . . ?
O7 C43 C44 C49 -11.5(16) . . . . ?
O8 C43 C44 C45 -7.7(16) . . . . ?
O7 C43 C44 C45 171.1(10) . . . . ?
C49 C44 C45 C46 0.1(17) . . . . ?
C43 C44 C45 C46 177.4(10) . . . . ?
C44 C45 C46 C47 1.1(18) . . . . ?
C44 C45 C46 N7 177.3(11) . . . . ?
C45 C46 C47 C48 -2.6(18) . . . . ?
N7 C46 C47 C48 -179.0(11) . . . . ?
C46 C47 C48 C49 2.9(17) . . . . ?
C46 C47 C48 C50 -177.8(10) . . . . ?
C45 C44 C49 C48 0.3(17) . . . . ?
C43 C44 C49 C48 -177.0(10) . . . . ?
C47 C48 C49 C44 -1.9(17) . . . . ?
C50 C48 C49 C44 178.9(10) . . . . ?
C47 C48 C50 O14 1.8(17) . . . . ?
C49 C48 C50 O14 -179.0(11) . . . . ?
C47 C48 C50 O13 177.4(10) . . . . ?
C49 C48 C50 O13 -3.4(16) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
N8 C51 C52 C53 176.9(9) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
N8 C51 C56 C55 -176.5(11) . . . . ?
C5 C6 N1 N2 9.4(17) . . . . ?
C7 C6 N1 N2 -174.0(11) . . . . ?
C6 N1 N2 C9 -172.8(9) . . . . ?
C10 C9 N2 N1 -175.8(9) . . . . ?
C14 C9 N2 N1 6.7(14) . . . . ?
C19 C18 N3 N4 19.4(18) . . . . ?
C17 C18 N3 N4 -167.9(12) . . . . ?
C18 N3 N4 C23 -178.6(10) . . . . ?
C24 C23 N4 N3 12.1(17) . . . . ?
C28 C23 N4 N3 -174.0(11) . . . . ?
C31 C32 N5 N6 2.5(19) . . . . ?
C33 C32 N5 N6 179.3(12) . . . . ?
C32 N5 N6 C37 176.0(10) . . . . ?
C38 C37 N6 N5 -172.1(10) . . . . ?
C42 C37 N6 N5 9.0(17) . . . . ?
C47 C46 N7 N8 174.9(13) . . . . ?
C45 C46 N7 N8 -1.5(19) . . . . ?
C46 N7 N8 C51 179.2(10) . . . . ?
C52 C51 N8 N7 179.7(11) . . . . ?
C56 C51 N8 N7 -3.6(17) . . . . ?
O16 C69 N9 C71 -176.8(14) . . . . ?
O16 C69 N9 C70 -6(2) . . . . ?
O17 C66 N10 C67 4(4) . . . . ?
O17 C66 N10 C68 -172(2) . . . . ?
O15 C72 N11 C73 -178(3) . . . . ?
O15 C72 N11 C74 5(4) . . . . ?
O21 C63 N12 C64 179.5(15) . . . . ?
O21 C63 N12 C65 2(2) . . . . ?
O20 C57 N13 C58 3(2) . . . . ?
O20 C57 N13 C59 -175.8(15) . . . . ?
O22 C60 N14 C62 -176.5(18) . . . . ?
O22 C60 N14 C61 -13(3) . . . . ?
O2 C1 O1 Mn1 -2.4(13) . . . . ?
C2 C1 O1 Mn1 178.9(9) . . . . ?
O3 Mn1 O1 C1 -126.5(8) . . . . ?
O5 Mn1 O1 C1 -16.3(10) . . . . ?
O7 Mn1 O1 C1 90.8(8) . . . . ?
O2 Mn1 O1 C1 1.3(7) . . . . ?
O8 Mn1 O1 C1 144.2(7) . . . . ?
O1 C1 O2 Mn1 2.2(12) . . . . ?
C2 C1 O2 Mn1 -179.1(10) . . . . ?
O3 Mn1 O2 C1 68.5(8) . . . . ?
O5 Mn1 O2 C1 167.0(8) . . . . ?
O7 Mn1 O2 C1 -94.6(8) . . . . ?
O1 Mn1 O2 C1 -1.3(7) . . . . ?
O8 Mn1 O2 C1 -85.4(9) . . . . ?
O4 C15 O3 Mn1 -20.2(19) . . . . ?
C16 C15 O3 Mn1 157.1(8) . . . . ?
O5 Mn1 O3 C15 92.8(11) . . . . ?
O7 Mn1 O3 C15 -27.2(13) . . . . ?
O1 Mn1 O3 C15 -126.7(11) . . . . ?
O2 Mn1 O3 C15 -178.8(10) . . . . ?
O8 Mn1 O3 C15 -13.0(11) . . . . ?
O3 C15 O4 Mn3 1.3(19) . . . . ?
C16 C15 O4 Mn3 -176.1(7) . . . . ?
O6 Mn3 O4 C15 -44.4(11) . . . . ?
O16 Mn3 O4 C15 136.0(11) . . . . ?
O15 Mn3 O4 C15 142(5) . . . . ?
O8 Mn3 O4 C15 45.7(10) . . . . ?
O17 Mn3 O4 C15 -134.5(10) . . . . ?
O6 C29 O5 Mn1 -4.7(16) . . . . ?
C30 C29 O5 Mn1 175.1(7) . . . . ?
O3 Mn1 O5 C29 -62.4(9) . . . . ?
O7 Mn1 O5 C29 85.1(9) . . . . ?
O1 Mn1 O5 C29 -169.6(8) . . . . ?
O2 Mn1 O5 C29 175.6(9) . . . . ?
O8 Mn1 O5 C29 28.9(9) . . . . ?
O5 C29 O6 Mn3 -3(3) . . . . ?
C30 C29 O6 Mn3 177.2(19) . . . . ?
O4 Mn3 O6 C29 67(3) . . . . ?
O16 Mn3 O6 C29 -138(23) . . . . ?
O15 Mn3 O6 C29 -114(3) . . . . ?
O8 Mn3 O6 C29 -20(3) . . . . ?
O17 Mn3 O6 C29 160(3) . . . . ?
O8 C43 O7 Mn1 -2.9(12) . . . . ?
C44 C43 O7 Mn1 178.2(8) . . . . ?
O3 Mn1 O7 C43 18.8(10) . . . . ?
O5 Mn1 O7 C43 -101.9(7) . . . . ?
O1 Mn1 O7 C43 118.1(7) . . . . ?
O2 Mn1 O7 C43 175.3(7) . . . . ?
O8 Mn1 O7 C43 1.5(6) . . . . ?
O7 C43 O8 Mn3 105.7(12) . . . . ?
C44 C43 O8 Mn3 -75.5(13) . . . . ?
O7 C43 O8 Mn1 2.5(10) . . . . ?
C44 C43 O8 Mn1 -178.7(10) . . . . ?
O6 Mn3 O8 C43 -61.5(10) . . . . ?
O4 Mn3 O8 C43 -156.6(9) . . . . ?
O16 Mn3 O8 C43 117.7(10) . . . . ?
O15 Mn3 O8 C43 27.2(10) . . . . ?
O17 Mn3 O8 C43 -179(100) . . . . ?
O6 Mn3 O8 Mn1 33.1(3) . . . . ?
O4 Mn3 O8 Mn1 -62.0(3) . . . . ?
O16 Mn3 O8 Mn1 -147.8(3) . . . . ?
O15 Mn3 O8 Mn1 121.8(3) . . . . ?
O17 Mn3 O8 Mn1 -85(43) . . . . ?
O3 Mn1 O8 C43 -171.0(6) . . . . ?
O5 Mn1 O8 C43 88.0(7) . . . . ?
O7 Mn1 O8 C43 -1.5(6) . . . . ?
O1 Mn1 O8 C43 -78.7(7) . . . . ?
O2 Mn1 O8 C43 -12.7(8) . . . . ?
O3 Mn1 O8 Mn3 55.9(3) . . . . ?
O5 Mn1 O8 Mn3 -45.2(4) . . . . ?
O7 Mn1 O8 Mn3 -134.6(4) . . . . ?
O1 Mn1 O8 Mn3 148.2(3) . . . . ?
O2 Mn1 O8 Mn3 -145.9(4) . . . . ?
O10 C8 O9 Mn2 10.7(18) . . . 2_756 ?
C4 C8 O9 Mn2 -166.7(7) . . . 2_756 ?
O9 C8 O10 Mn4 -7(2) . . . 2_756 ?
C4 C8 O10 Mn4 170.4(8) . . . 2_756 ?
O12 C36 O11 Mn2 0.7(11) . . . 2_755 ?
C34 C36 O11 Mn2 177.2(10) . . . 2_755 ?
O11 C36 O12 Mn2 -0.7(11) . . . 2_755 ?
C34 C36 O12 Mn2 -177.4(9) . . . 2_755 ?
O14 C50 O13 Mn4 -113.8(12) . . . 1_565 ?
C48 C50 O13 Mn4 70.4(15) . . . 1_565 ?
O14 C50 O13 Mn2 7.7(10) . . . 1_565 ?
C48 C50 O13 Mn2 -168.1(9) . . . 1_565 ?
O13 C50 O14 Mn2 -7.4(10) . . . 1_565 ?
C48 C50 O14 Mn2 168.2(10) . . . 1_565 ?
N11 C72 O15 Mn3 -175(2) . . . . ?
O6 Mn3 O15 C72 -56.7(16) . . . . ?
O4 Mn3 O15 C72 117(5) . . . . ?
O16 Mn3 O15 C72 122.9(16) . . . . ?
O8 Mn3 O15 C72 -146.9(16) . . . . ?
O17 Mn3 O15 C72 33.3(16) . . . . ?
N9 C69 O16 Mn3 144.6(12) . . . . ?
O6 Mn3 O16 C69 164(23) . . . . ?
O4 Mn3 O16 C69 -41.2(11) . . . . ?
O15 Mn3 O16 C69 139.2(11) . . . . ?
O8 Mn3 O16 C69 45.4(11) . . . . ?
O17 Mn3 O16 C69 -134.3(11) . . . . ?
N10 C66 O17 Mn3 -163.3(15) . . . . ?
O6 Mn3 O17 C66 -175.5(16) . . . . ?
O4 Mn3 O17 C66 -80.4(16) . . . . ?
O16 Mn3 O17 C66 5.3(17) . . . . ?
O15 Mn3 O17 C66 95.8(16) . . . . ?
O8 Mn3 O17 C66 -58(44) . . . . ?
O19 C22 O18 Mn2 -10.7(18) . . . . ?
C20 C22 O18 Mn2 169.0(8) . . . . ?
O9 Mn2 O18 C22 -82.6(10) 2_746 . . . ?
O12 Mn2 O18 C22 120.0(10) 2_745 . . . ?
O11 Mn2 O18 C22 177.5(9) 2_745 . . . ?
O13 Mn2 O18 C22 17.7(10) 1_545 . . . ?
O14 Mn2 O18 C22 30.5(17) 1_545 . . . ?
C36 Mn2 O18 C22 148.5(9) 2_745 . . . ?
O18 C22 O19 Mn4 46(2) . . . . ?
C20 C22 O19 Mn4 -133.9(11) . . . . ?
O10 Mn4 O19 C22 27.1(14) 2_746 . . . ?
O21 Mn4 O19 C22 43(14) . . . . ?
O22 Mn4 O19 C22 -158.5(15) . . . . ?
O13 Mn4 O19 C22 -65.8(14) 1_545 . . . ?
O20 Mn4 O19 C22 115.2(14) . . . . ?
N13 C57 O20 Mn4 -144.2(12) . . . . ?
O19 Mn4 O20 C57 -130.7(12) . . . . ?
O10 Mn4 O20 C57 -40.6(12) 2_746 . . . ?
O21 Mn4 O20 C57 47.9(12) . . . . ?
O22 Mn4 O20 C57 139.5(12) . . . . ?
O13 Mn4 O20 C57 65(5) 1_545 . . . ?
N12 C63 O21 Mn4 -152.6(12) . . . . ?
O19 Mn4 O21 C63 143(13) . . . . ?
O10 Mn4 O21 C63 159.3(12) 2_746 . . . ?
O22 Mn4 O21 C63 -15.1(12) . . . . ?
O13 Mn4 O21 C63 -107.9(12) 1_545 . . . ?
O20 Mn4 O21 C63 71.0(12) . . . . ?
N14 C60 O22 Mn4 34(6) . . . . ?
O19 Mn4 O22 C60 -68(4) . . . . ?
O10 Mn4 O22 C60 28(7) 2_746 . . . ?
O21 Mn4 O22 C60 112(4) . . . . ?
O13 Mn4 O22 C60 -155(4) 1_545 . . . ?
O20 Mn4 O22 C60 29(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.120
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.071 0.026 0.393 11 1 ' '
2 0.400 0.311 0.860 237 61 ' '
3 0.208 0.720 0.625 8 0 ' '
4 0.600 0.811 0.140 237 60 ' '
5 0.475 0.886 0.599 25 6 ' '
6 0.525 0.386 0.401 25 6 ' '
7 0.791 0.220 0.375 8 1 ' '
8 0.928 0.526 0.607 11 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_b
_database_code_depnum_ccdc_archive 'CCDC 1021360'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C276 H198 N42 O86 Zn23'
_chemical_formula_sum            'C276 H198 N42 O86 Zn23'
_chemical_formula_weight         6982.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   26.6550(4)
_cell_length_b                   26.6550(4)
_cell_length_c                   85.130(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     52381(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Origin
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             21151
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            144362
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -113
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         28.31
_reflns_number_total             14498
_reflns_number_gt                11360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1299P)²+442.6216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14498
_refine_ls_number_parameters     633
_refine_ls_number_restraints     774
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2550
_refine_ls_wR_factor_gt          0.2348
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.95065(19) 0.3302(2) 0.06391(7) 0.0321(10) Uani 1 1 d U . .
C2 C 0.8973(2) 0.2933(2) 0.05469(7) 0.0356(10) Uani 1 1 d U . .
C3 C 0.8875(2) 0.2413(2) 0.04803(8) 0.0397(11) Uani 1 1 d U . .
H3 H 0.9150 0.2299 0.0491 0.060 Uiso 1 1 calc R . .
C4 C 0.8364(2) 0.2064(2) 0.03973(8) 0.0438(11) Uani 1 1 d U . .
C5 C 0.7946(2) 0.2231(3) 0.03848(8) 0.0441(12) Uani 1 1 d U . .
H5 H 0.7596 0.1992 0.0334 0.066 Uiso 1 1 calc R . .
C6 C 0.8050(2) 0.2748(2) 0.04472(8) 0.0423(11) Uani 1 1 d U . .
C7 C 0.8566(2) 0.3110(2) 0.05280(7) 0.0381(11) Uani 1 1 d U . .
H7 H 0.8635 0.3463 0.0568 0.057 Uiso 1 1 calc R . .
C8 C 0.7611(2) 0.2939(3) 0.04250(8) 0.0448(12) Uani 1 1 d U . .
C9 C 0.7703(4) 0.0692(4) 0.02088(15) 0.0889(19) Uani 1 1 d U . .
C10 C 0.8150(5) 0.0610(5) 0.01607(18) 0.113(2) Uani 1 1 d U . .
H10 H 0.8533 0.0889 0.0181 0.170 Uiso 1 1 calc R . .
C11 C 0.8018(6) 0.0098(6) 0.00804(19) 0.124(3) Uani 1 1 d U . .
H11 H 0.8309 0.0033 0.0045 0.186 Uiso 1 1 calc R . .
C12 C 0.7443(6) -0.0303(5) 0.00560(19) 0.122(3) Uani 1 1 d U . .
H12 H 0.7349 -0.0661 0.0013 0.182 Uiso 1 1 calc R . .
C13 C 0.7019(6) -0.0199(5) 0.00910(18) 0.115(3) Uani 1 1 d U . .
H13 H 0.6635 -0.0468 0.0068 0.172 Uiso 1 1 calc R . .
C14 C 0.7162(5) 0.0307(5) 0.01606(17) 0.106(2) Uani 1 1 d U . .
H14 H 0.6871 0.0397 0.0177 0.159 Uiso 1 1 calc R . .
C15 C 1.1222(2) 0.4643(2) 0.04910(7) 0.0347(10) Uani 1 1 d U . .
C16 C 1.1182(2) 0.4778(2) 0.03211(7) 0.0361(10) Uani 1 1 d U . .
C17 C 1.0647(2) 0.4510(2) 0.02459(7) 0.0394(11) Uani 1 1 d U . .
H17 H 1.0315 0.4251 0.0301 0.059 Uiso 1 1 calc R . .
C18 C 1.0608(2) 0.4627(3) 0.00918(8) 0.0433(12) Uani 1 1 d U . .
C19 C 1.1099(2) 0.5027(3) 0.00097(8) 0.0431(12) Uani 1 1 d U . .
H19 H 1.1068 0.5109 -0.0095 0.065 Uiso 1 1 calc R . .
C20 C 1.1632(2) 0.5302(2) 0.00837(7) 0.0358(10) Uani 1 1 d U . .
C21 C 1.1679(2) 0.5177(2) 0.02389(7) 0.0350(10) Uani 1 1 d U . .
H21 H 1.2039 0.5357 0.0288 0.053 Uiso 1 1 calc R . .
C22 C 1.2152(2) 0.5740(2) -0.00062(7) 0.0331(10) Uani 1 1 d U . .
C23 C 0.9134(3) 0.3737(3) -0.00191(10) 0.0589(15) Uani 1 1 d U . .
C24 C 0.8647(3) 0.3364(4) 0.00620(12) 0.0763(19) Uani 1 1 d U . .
H24 H 0.8666 0.3300 0.0169 0.114 Uiso 1 1 calc R . .
C25 C 0.8114(4) 0.3075(4) -0.00186(13) 0.082(2) Uani 1 1 d U . .
H25 H 0.7779 0.2815 0.0035 0.123 Uiso 1 1 calc R . .
C26 C 0.8087(3) 0.3174(4) -0.01718(13) 0.0760(19) Uani 1 1 d U . .
H26 H 0.7735 0.2984 -0.0225 0.114 Uiso 1 1 calc R . .
C27 C 0.8579(4) 0.3554(4) -0.02499(13) 0.080(2) Uani 1 1 d U . .
H27 H 0.8555 0.3626 -0.0356 0.120 Uiso 1 1 calc R . .
C28 C 0.9112(3) 0.3836(4) -0.01763(12) 0.0710(18) Uani 1 1 d U . .
H28 H 0.9446 0.4086 -0.0232 0.106 Uiso 1 1 calc R . .
C29 C 1.1071(2) 0.52715(19) 0.08775(7) 0.0308(10) Uani 1 1 d U . .
C30 C 1.10097(11) 0.57931(9) 0.09136(4) 0.0299(9) Uani 1 1 d GU . .
C31 C 1.04832(10) 0.57149(9) 0.09677(5) 0.0334(10) Uani 1 1 d GU . .
H31 H 1.0180 0.5344 0.0989 0.040 Uiso 1 1 calc R . .
C32 C 1.04101(11) 0.61911(12) 0.09899(5) 0.0352(10) Uani 1 1 d GU . .
C33 C 1.08636(13) 0.67455(10) 0.09580(5) 0.0347(10) Uani 1 1 d GU . .
H33 H 1.0815 0.7064 0.0973 0.042 Uiso 1 1 calc R . .
C34 C 1.13901(11) 0.68237(9) 0.09040(5) 0.0324(10) Uani 1 1 d GU . .
C35 C 1.14631(10) 0.63475(11) 0.08818(5) 0.0318(10) Uani 1 1 d GU . .
H35 H 1.1815 0.6400 0.0846 0.038 Uiso 1 1 calc R . .
C36 C 1.1863(2) 0.7424(2) 0.08632(7) 0.0337(10) Uani 1 1 d U . .
C37 C 0.9255(3) 0.6385(3) 0.11185(8) 0.0462(12) Uani 1 1 d U . .
C38 C 0.8863(3) 0.5879(3) 0.11965(9) 0.0561(14) Uani 1 1 d U . .
H38 H 0.8958 0.5595 0.1219 0.084 Uiso 1 1 calc R . .
C39 C 0.8329(3) 0.5806(4) 0.12399(10) 0.0644(16) Uani 1 1 d U . .
H39 H 0.8062 0.5465 0.1290 0.097 Uiso 1 1 calc R . .
C40 C 0.8188(3) 0.6235(4) 0.12100(10) 0.0651(16) Uani 1 1 d U . .
H40 H 0.7827 0.6179 0.1239 0.098 Uiso 1 1 calc R . .
C41 C 0.8576(3) 0.6731(4) 0.11382(10) 0.0615(14) Uani 1 1 d U . .
H41 H 0.8480 0.7016 0.1118 0.092 Uiso 1 1 calc R . .
C42 C 0.9124(3) 0.6823(3) 0.10937(9) 0.0566(14) Uani 1 1 d U . .
H42 H 0.9395 0.7172 0.1048 0.085 Uiso 1 1 calc R . .
C43 C 1.1713(4) 0.2867(5) 0.11968(13) 0.086(3) Uani 1 1 d U . .
H43A H 1.1916 0.2958 0.1098 0.130 Uiso 1 1 calc R . .
H43B H 1.1475 0.2454 0.1207 0.130 Uiso 1 1 calc R . .
H43C H 1.1988 0.3013 0.1281 0.130 Uiso 1 1 calc R . .
C44 C 1.1343(3) 0.3137(3) 0.12030(10) 0.0617(19) Uani 1 1 d U . .
C45 C 1.1240(6) 0.3003(6) 0.14909(12) 0.105(3) Uani 1 1 d U . .
H45A H 1.0876 0.2746 0.1540 0.157 Uiso 1 1 calc R . .
H45B H 1.1464 0.3329 0.1558 0.157 Uiso 1 1 calc R . .
H45C H 1.1448 0.2802 0.1472 0.157 Uiso 1 1 calc R . .
C46 C 1.0805(5) 0.3499(4) 0.13469(12) 0.085(3) Uani 1 1 d U . .
H46A H 1.1062 0.3907 0.1360 0.127 Uiso 1 1 calc R . .
H46B H 1.0541 0.3353 0.1434 0.127 Uiso 1 1 calc R . .
H46C H 1.0590 0.3430 0.1251 0.127 Uiso 1 1 calc R . .
N1 N 0.8290(3) 0.1543(2) 0.03336(8) 0.0589(16) Uani 1 1 d . . .
N2 N 0.7801(3) 0.1220(3) 0.02777(8) 0.0588(15) Uani 1 1 d . . .
N3 N 1.0084(2) 0.4358(3) 0.00012(7) 0.0566(15) Uani 1 1 d . . .
N4 N 0.9658(2) 0.4010(3) 0.00720(7) 0.0573(15) Uani 1 1 d . . .
N5 N 0.9857(2) 0.6070(2) 0.10485(7) 0.0421(12) Uani 1 1 d . . .
N6 N 0.9809(2) 0.6502(2) 0.10646(7) 0.0439(12) Uani 1 1 d . . .
N7 N 1.1134(4) 0.3208(3) 0.13405(8) 0.075(2) Uani 1 1 d . . .
O1 O 0.96092(15) 0.37861(15) 0.06876(5) 0.0376(9) Uani 1 1 d . . .
O2 O 0.98500(14) 0.31116(16) 0.06697(5) 0.0357(8) Uani 1 1 d . . .
O3 O 0.77967(18) 0.34765(18) 0.04269(6) 0.0467(10) Uani 1 1 d . . .
O4 O 0.70873(19) 0.2534(2) 0.04078(8) 0.0695(16) Uani 1 1 d . . .
O5 O 1.07523(16) 0.4365(2) 0.05621(5) 0.0465(10) Uani 1 1 d . . .
O6 O 1.17174(16) 0.48166(18) 0.05478(5) 0.0413(9) Uani 1 1 d . . .
O7 O 1.26203(15) 0.60116(16) 0.00671(5) 0.0381(9) Uani 1 1 d . . .
O8 O 1.20701(19) 0.5803(2) -0.01477(5) 0.0535(12) Uani 1 1 d . . .
O9 O 1.06138(15) 0.47925(14) 0.08764(5) 0.0391(9) Uani 1 1 d . . .
O10 O 1.15700(15) 0.53573(15) 0.08502(6) 0.0440(10) Uani 1 1 d . . .
O11 O 1.23530(16) 0.74881(15) 0.08324(6) 0.0483(11) Uani 1 1 d . . .
O12 O 1.17311(17) 0.78079(15) 0.08597(7) 0.0524(13) Uani 1 1 d . . .
O13 O 1.11436(13) 0.40128(13) 0.08519(4) 0.0264(7) Uani 1 1 d . . .
O14 O 1.3333 0.6667 -0.02458(7) 0.0258(12) Uani 1 3 d S . .
O15 O 1.1220(2) 0.3301(2) 0.10803(6) 0.0542(12) Uani 1 1 d . . .
Zn1 Zn 1.04331(2) 0.40332(2) 0.077959(7) 0.02466(13) Uani 1 1 d . . .
Zn2 Zn 1.13192(3) 0.3333 0.0833 0.0316(2) Uani 1 2 d S . .
Zn3 Zn 1.3333 0.6667 -0.001711(12) 0.0266(2) Uani 1 3 d S . .
Zn4 Zn 1.17753(2) 0.47815(3) 0.077838(9) 0.03660(16) Uani 1 1 d . . .
Zn5 Zn 1.25791(2) 0.61387(2) -0.033163(7) 0.03043(14) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.247(7) . ?
C1 O2 1.277(6) . ?
C1 C2 1.486(7) . ?
C2 C7 1.389(7) . ?
C2 C3 1.396(8) . ?
C3 C4 1.398(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(8) . ?
C4 N1 1.410(8) . ?
C5 C6 1.370(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(8) . ?
C6 C8 1.503(8) . ?
C7 H7 0.9300 . ?
C8 O3 1.260(7) . ?
C8 O4 1.278(7) . ?
C9 C14 1.350(14) . ?
C9 C10 1.377(15) . ?
C9 N2 1.424(10) . ?
C10 C11 1.404(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.327(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.343(15) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.248(6) . ?
C15 O6 1.256(7) . ?
C15 C16 1.508(8) . ?
C16 C17 1.391(8) . ?
C16 C21 1.403(7) . ?
C17 C18 1.364(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(8) . ?
C18 N3 1.434(8) . ?
C19 C20 1.383(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(8) . ?
C20 C22 1.501(7) . ?
C21 H21 0.9300 . ?
C22 O7 1.252(7) . ?
C22 O8 1.251(7) . ?
C23 C24 1.364(11) . ?
C23 C28 1.372(13) . ?
C23 N4 1.437(9) . ?
C24 C25 1.410(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.340(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O9 1.249(6) . ?
C29 O10 1.254(6) . ?
C29 C30 1.510(5) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 N5 1.432(5) . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 C35 1.3900 . ?
C34 C36 1.501(5) . ?
C35 H35 0.9300 . ?
C36 O12 1.237(6) . ?
C36 O11 1.258(6) . ?
C37 C42 1.393(9) . ?
C37 C38 1.394(9) . ?
C37 N6 1.422(7) . ?
C38 C39 1.386(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.396(12) . ?
C39 H39 0.9300 . ?
C40 C41 1.351(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.406(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.487(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O15 1.237(9) . ?
C44 N7 1.348(12) . ?
C45 N7 1.473(12) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N7 1.435(13) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
N1 N2 1.243(8) . ?
N3 N4 1.207(8) . ?
N5 N6 1.230(7) . ?
O1 Zn1 2.103(4) . ?
O2 Zn1 2.179(4) 18_554 ?
O2 Zn1 2.347(4) . ?
O3 Zn5 1.934(4) 19_765 ?
O4 Zn5 1.902(5) 21_545 ?
O5 Zn1 2.044(4) . ?
O6 Zn4 1.975(4) . ?
O7 Zn3 1.964(3) . ?
O8 Zn5 1.969(4) . ?
O9 Zn1 2.008(4) . ?
O10 Zn4 1.967(4) . ?
O11 Zn4 1.918(4) 3_775 ?
O12 Zn2 2.068(4) 3_775 ?
O13 Zn4 1.994(3) . ?
O13 Zn1 2.018(3) . ?
O13 Zn2 2.091(3) . ?
O14 Zn5 1.930(2) 3_775 ?
O14 Zn5 1.931(2) 2_755 ?
O14 Zn5 1.931(2) . ?
O14 Zn3 1.947(6) . ?
O15 Zn2 2.116(5) . ?
Zn1 O2 2.179(4) 18_554 ?
Zn1 Zn1 3.3584(10) 18_554 ?
Zn2 O12 2.068(4) 2_755 ?
Zn2 O12 2.068(4) 17_754 ?
Zn2 O13 2.091(3) 18_554 ?
Zn2 O15 2.116(5) 18_554 ?
Zn3 O7 1.964(3) 3_775 ?
Zn3 O7 1.964(3) 2_755 ?
Zn3 Zn5 3.2189(11) 3_775 ?
Zn3 Zn5 3.2190(11) 2_755 ?
Zn4 O11 1.918(4) 2_755 ?
Zn5 O4 1.902(5) 20_665 ?
Zn5 O3 1.934(4) 19_765 ?
Zn5 Zn5 3.0950(9) 3_775 ?
Zn5 Zn5 3.0950(10) 2_755 ?

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 O2 120.9(5) . . ?
O1 C1 C2 120.1(4) . . ?
O2 C1 C2 119.0(5) . . ?
C7 C2 C3 119.9(5) . . ?
C7 C2 C1 119.2(5) . . ?
C3 C2 C1 120.9(5) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 N1 123.0(5) . . ?
C3 C4 N1 117.3(5) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 C8 119.4(5) . . ?
C7 C6 C8 119.5(5) . . ?
C2 C7 C6 119.2(5) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
O3 C8 O4 127.2(5) . . ?
O3 C8 C6 117.0(5) . . ?
O4 C8 C6 115.8(5) . . ?
C14 C9 C10 118.0(10) . . ?
C14 C9 N2 118.4(9) . . ?
C10 C9 N2 122.4(9) . . ?
C9 C10 C11 118.8(11) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 118.2(13) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 122.5(12) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 117.7(12) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C9 C14 C13 123.9(12) . . ?
C9 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
O5 C15 O6 126.1(5) . . ?
O5 C15 C16 115.9(5) . . ?
O6 C15 C16 118.0(5) . . ?
C17 C16 C21 119.8(5) . . ?
C17 C16 C15 119.8(5) . . ?
C21 C16 C15 120.4(5) . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 N3 124.7(5) . . ?
C19 C18 N3 114.8(6) . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 C22 120.9(5) . . ?
C19 C20 C22 119.0(5) . . ?
C20 C21 C16 119.5(5) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
O7 C22 O8 126.4(5) . . ?
O7 C22 C20 117.5(5) . . ?
O8 C22 C20 116.1(5) . . ?
C24 C23 C28 121.1(7) . . ?
C24 C23 N4 115.2(8) . . ?
C28 C23 N4 123.6(7) . . ?
C23 C24 C25 119.0(9) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.7(8) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 121.9(10) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C27 118.0(8) . . ?
C23 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
O9 C29 O10 126.1(5) . . ?
O9 C29 C30 116.3(4) . . ?
O10 C29 C30 117.6(4) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 119.7(2) . . ?
C35 C30 C29 120.2(2) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 N5 116.1(3) . . ?
C33 C32 N5 123.9(3) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C36 118.9(3) . . ?
C35 C34 C36 121.1(3) . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O12 C36 O11 126.0(5) . . ?
O12 C36 C34 116.9(4) . . ?
O11 C36 C34 117.0(4) . . ?
C42 C37 C38 120.2(6) . . ?
C42 C37 N6 115.7(6) . . ?
C38 C37 N6 124.1(6) . . ?
C39 C38 C37 118.9(7) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.9(7) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 119.1(7) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O15 C44 N7 119.0(8) . . ?
O15 C44 C43 119.9(8) . . ?
N7 C44 C43 121.2(8) . . ?
N7 C45 H45A 109.5 . . ?
N7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 H46A 109.5 . . ?
N7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 N1 C4 114.2(6) . . ?
N1 N2 C9 116.9(7) . . ?
N4 N3 C18 114.9(6) . . ?
N3 N4 C23 115.0(7) . . ?
N6 N5 C32 113.9(4) . . ?
N5 N6 C37 114.4(5) . . ?
C44 N7 C46 121.0(8) . . ?
C44 N7 C45 122.4(9) . . ?
C46 N7 C45 116.7(9) . . ?
C1 O1 Zn1 95.9(3) . . ?
C1 O2 Zn1 119.0(3) . 18_554 ?
C1 O2 Zn1 84.0(3) . . ?
Zn1 O2 Zn1 95.76(16) 18_554 . ?
C8 O3 Zn5 125.8(4) . 19_765 ?
C8 O4 Zn5 128.9(4) . 21_545 ?
C15 O5 Zn1 140.7(4) . . ?
C15 O6 Zn4 117.2(4) . . ?
C22 O7 Zn3 125.0(4) . . ?
C22 O8 Zn5 134.4(4) . . ?
C29 O9 Zn1 130.8(3) . . ?
C29 O10 Zn4 126.8(3) . . ?
C36 O11 Zn4 122.6(3) . 3_775 ?
C36 O12 Zn2 147.0(4) . 3_775 ?
Zn4 O13 Zn1 101.44(14) . . ?
Zn4 O13 Zn2 115.25(15) . . ?
Zn1 O13 Zn2 128.32(16) . . ?
Zn5 O14 Zn5 106.56(18) 3_775 2_755 ?
Zn5 O14 Zn5 106.56(18) 3_775 . ?
Zn5 O14 Zn5 106.56(18) 2_755 . ?
Zn5 O14 Zn3 112.24(17) 3_775 . ?
Zn5 O14 Zn3 112.24(17) 2_755 . ?
Zn5 O14 Zn3 112.24(17) . . ?
C44 O15 Zn2 143.5(6) . . ?
O9 Zn1 O13 98.43(15) . . ?
O9 Zn1 O5 95.62(18) . . ?
O13 Zn1 O5 95.41(15) . . ?
O9 Zn1 O1 98.93(16) . . ?
O13 Zn1 O1 162.22(14) . . ?
O5 Zn1 O1 86.67(16) . . ?
O9 Zn1 O2 93.11(16) . 18_554 ?
O13 Zn1 O2 82.62(13) . 18_554 ?
O5 Zn1 O2 171.24(18) . 18_554 ?
O1 Zn1 O2 92.64(15) . 18_554 ?
O9 Zn1 O2 156.66(14) . . ?
O13 Zn1 O2 103.45(12) . . ?
O5 Zn1 O2 90.35(16) . . ?
O1 Zn1 O2 58.83(14) . . ?
O2 Zn1 O2 81.85(17) 18_554 . ?
O9 Zn1 Zn1 136.72(12) . 18_554 ?
O13 Zn1 Zn1 83.94(9) . 18_554 ?
O5 Zn1 Zn1 127.34(14) . 18_554 ?
O1 Zn1 Zn1 80.82(10) . 18_554 ?
O2 Zn1 Zn1 44.05(11) 18_554 18_554 ?
O2 Zn1 Zn1 40.20(9) . 18_554 ?
O12 Zn2 O12 83.7(2) 2_755 17_754 ?
O12 Zn2 O13 89.28(14) 2_755 . ?
O12 Zn2 O13 172.47(14) 17_754 . ?
O12 Zn2 O13 172.47(14) 2_755 18_554 ?
O12 Zn2 O13 89.27(14) 17_754 18_554 ?
O13 Zn2 O13 97.86(17) . 18_554 ?
O12 Zn2 O15 99.3(2) 2_755 18_554 ?
O12 Zn2 O15 89.6(2) 17_754 18_554 ?
O13 Zn2 O15 88.87(17) . 18_554 ?
O13 Zn2 O15 83.26(17) 18_554 18_554 ?
O12 Zn2 O15 89.6(2) 2_755 . ?
O12 Zn2 O15 99.3(2) 17_754 . ?
O13 Zn2 O15 83.27(17) . . ?
O13 Zn2 O15 88.87(17) 18_554 . ?
O15 Zn2 O15 168.0(3) 18_554 . ?
O14 Zn3 O7 111.42(13) . 3_775 ?
O14 Zn3 O7 111.42(13) . 2_755 ?
O7 Zn3 O7 107.46(13) 3_775 2_755 ?
O14 Zn3 O7 111.41(13) . . ?
O7 Zn3 O7 107.46(13) 3_775 . ?
O7 Zn3 O7 107.46(13) 2_755 . ?
O14 Zn3 Zn5 33.718(15) . 3_775 ?
O7 Zn3 Zn5 78.45(12) 3_775 3_775 ?
O7 Zn3 Zn5 117.16(13) 2_755 3_775 ?
O7 Zn3 Zn5 130.90(12) . 3_775 ?
O14 Zn3 Zn5 33.719(15) . 2_755 ?
O7 Zn3 Zn5 130.91(12) 3_775 2_755 ?
O7 Zn3 Zn5 78.45(12) 2_755 2_755 ?
O7 Zn3 Zn5 117.16(13) . 2_755 ?
Zn5 Zn3 Zn5 57.47(2) 3_775 2_755 ?
O11 Zn4 O10 120.20(18) 2_755 . ?
O11 Zn4 O6 109.4(2) 2_755 . ?
O10 Zn4 O6 102.3(2) . . ?
O11 Zn4 O13 109.47(15) 2_755 . ?
O10 Zn4 O13 106.43(15) . . ?
O6 Zn4 O13 108.35(16) . . ?
O4 Zn5 O14 111.98(16) 20_665 . ?
O4 Zn5 O3 125.0(2) 20_665 19_765 ?
O14 Zn5 O3 113.51(14) . 19_765 ?
O4 Zn5 O8 97.7(2) 20_665 . ?
O14 Zn5 O8 105.1(2) . . ?
O3 Zn5 O8 98.8(2) 19_765 . ?
O4 Zn5 Zn5 132.87(16) 20_665 3_775 ?
O14 Zn5 Zn5 36.72(9) . 3_775 ?
O3 Zn5 Zn5 77.86(13) 19_765 3_775 ?
O8 Zn5 Zn5 120.78(15) . 3_775 ?
O4 Zn5 Zn5 77.20(15) 20_665 2_755 ?
O14 Zn5 Zn5 36.72(9) . 2_755 ?
O3 Zn5 Zn5 131.28(13) 19_765 2_755 ?
O8 Zn5 Zn5 122.56(14) . 2_755 ?
Zn5 Zn5 Zn5 60.000(1) 3_775 2_755 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -5.9(8) . . . . ?
O2 C1 C2 C7 173.0(5) . . . . ?
O1 C1 C2 C3 174.5(5) . . . . ?
O2 C1 C2 C3 -6.7(8) . . . . ?
C7 C2 C3 C4 -1.3(9) . . . . ?
C1 C2 C3 C4 178.4(6) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C3 C4 N1 -179.7(6) . . . . ?
C3 C4 C5 C6 3.1(10) . . . . ?
N1 C4 C5 C6 -178.9(7) . . . . ?
C4 C5 C6 C7 -1.8(10) . . . . ?
C4 C5 C6 C8 176.5(6) . . . . ?
C3 C2 C7 C6 2.6(9) . . . . ?
C1 C2 C7 C6 -177.1(5) . . . . ?
C5 C6 C7 C2 -1.1(10) . . . . ?
C8 C6 C7 C2 -179.4(6) . . . . ?
C5 C6 C8 O3 -153.2(7) . . . . ?
C7 C6 C8 O3 25.1(10) . . . . ?
C5 C6 C8 O4 27.6(10) . . . . ?
C7 C6 C8 O4 -154.1(7) . . . . ?
C14 C9 C10 C11 -7(2) . . . . ?
N2 C9 C10 C11 -174.0(13) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C10 C11 C12 C13 7(3) . . . . ?
C11 C12 C13 C14 -4(3) . . . . ?
C10 C9 C14 C13 11(2) . . . . ?
N2 C9 C14 C13 178.5(13) . . . . ?
C12 C13 C14 C9 -6(2) . . . . ?
O5 C15 C16 C17 -11.3(8) . . . . ?
O6 C15 C16 C17 168.7(5) . . . . ?
O5 C15 C16 C21 168.0(5) . . . . ?
O6 C15 C16 C21 -12.0(8) . . . . ?
C21 C16 C17 C18 1.2(9) . . . . ?
C15 C16 C17 C18 -179.4(6) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C16 C17 C18 N3 177.3(6) . . . . ?
C17 C18 C19 C20 1.0(10) . . . . ?
N3 C18 C19 C20 -178.2(6) . . . . ?
C18 C19 C20 C21 0.5(10) . . . . ?
C18 C19 C20 C22 -178.8(6) . . . . ?
C19 C20 C21 C16 -1.1(9) . . . . ?
C22 C20 C21 C16 178.2(5) . . . . ?
C17 C16 C21 C20 0.2(9) . . . . ?
C15 C16 C21 C20 -179.1(5) . . . . ?
C21 C20 C22 O7 -4.3(8) . . . . ?
C19 C20 C22 O7 174.9(6) . . . . ?
C21 C20 C22 O8 176.9(6) . . . . ?
C19 C20 C22 O8 -3.9(8) . . . . ?
C28 C23 C24 C25 0.3(14) . . . . ?
N4 C23 C24 C25 -179.8(9) . . . . ?
C23 C24 C25 C26 -1.0(16) . . . . ?
C24 C25 C26 C27 0.2(16) . . . . ?
C25 C26 C27 C28 1.2(16) . . . . ?
C24 C23 C28 C27 1.0(14) . . . . ?
N4 C23 C28 C27 -178.8(8) . . . . ?
C26 C27 C28 C23 -1.8(15) . . . . ?
O9 C29 C30 C31 10.3(6) . . . . ?
O10 C29 C30 C31 -170.3(4) . . . . ?
O9 C29 C30 C35 -164.9(4) . . . . ?
O10 C29 C30 C35 14.5(6) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C32 -175.2(4) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 N5 -178.9(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
N5 C32 C33 C34 178.8(5) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C36 177.1(4) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C36 C34 C35 C30 -177.1(4) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C29 C30 C35 C34 175.2(4) . . . . ?
C33 C34 C36 O12 -9.6(7) . . . . ?
C35 C34 C36 O12 167.5(5) . . . . ?
C33 C34 C36 O11 171.9(4) . . . . ?
C35 C34 C36 O11 -11.0(7) . . . . ?
C42 C37 C38 C39 3.9(12) . . . . ?
N6 C37 C38 C39 -178.3(7) . . . . ?
C37 C38 C39 C40 -1.5(13) . . . . ?
C38 C39 C40 C41 -0.3(13) . . . . ?
C39 C40 C41 C42 -0.2(13) . . . . ?
C38 C37 C42 C41 -4.4(12) . . . . ?
N6 C37 C42 C41 177.6(7) . . . . ?
C40 C41 C42 C37 2.6(12) . . . . ?
C5 C4 N1 N2 -6.2(11) . . . . ?
C3 C4 N1 N2 171.9(7) . . . . ?
C4 N1 N2 C9 178.8(8) . . . . ?
C14 C9 N2 N1 173.7(11) . . . . ?
C10 C9 N2 N1 -19.7(16) . . . . ?
C17 C18 N3 N4 0.6(11) . . . . ?
C19 C18 N3 N4 179.8(7) . . . . ?
C18 N3 N4 C23 -179.4(6) . . . . ?
C24 C23 N4 N3 -177.1(8) . . . . ?
C28 C23 N4 N3 2.8(12) . . . . ?
C31 C32 N5 N6 -179.2(4) . . . . ?
C33 C32 N5 N6 2.0(7) . . . . ?
C32 N5 N6 C37 178.3(5) . . . . ?
C42 C37 N6 N5 -161.4(7) . . . . ?
C38 C37 N6 N5 20.7(10) . . . . ?
O15 C44 N7 C46 -3.7(12) . . . . ?
C43 C44 N7 C46 176.4(9) . . . . ?
O15 C44 N7 C45 177.4(8) . . . . ?
C43 C44 N7 C45 -2.4(13) . . . . ?
O2 C1 O1 Zn1 6.4(6) . . . . ?
C2 C1 O1 Zn1 -174.8(4) . . . . ?
O1 C1 O2 Zn1 87.6(5) . . . 18_554 ?
C2 C1 O2 Zn1 -91.3(6) . . . 18_554 ?
O1 C1 O2 Zn1 -5.7(5) . . . . ?
C2 C1 O2 Zn1 175.5(5) . . . . ?
O4 C8 O3 Zn5 -24.1(11) . . . 19_765 ?
C6 C8 O3 Zn5 156.8(5) . . . 19_765 ?
O3 C8 O4 Zn5 16.3(12) . . . 21_545 ?
C6 C8 O4 Zn5 -164.5(5) . . . 21_545 ?
O6 C15 O5 Zn1 1.2(11) . . . . ?
C16 C15 O5 Zn1 -178.8(5) . . . . ?
O5 C15 O6 Zn4 -12.4(8) . . . . ?
C16 C15 O6 Zn4 167.6(4) . . . . ?
O8 C22 O7 Zn3 6.4(9) . . . . ?
C20 C22 O7 Zn3 -172.2(4) . . . . ?
O7 C22 O8 Zn5 19.4(10) . . . . ?
C20 C22 O8 Zn5 -161.9(5) . . . . ?
O10 C29 O9 Zn1 -18.8(9) . . . . ?
C30 C29 O9 Zn1 160.5(3) . . . . ?
O9 C29 O10 Zn4 6.2(9) . . . . ?
C30 C29 O10 Zn4 -173.1(3) . . . . ?
O12 C36 O11 Zn4 1.8(10) . . . 3_775 ?
C34 C36 O11 Zn4 -179.9(4) . . . 3_775 ?
O11 C36 O12 Zn2 -6.7(14) . . . 3_775 ?
C34 C36 O12 Zn2 175.0(6) . . . 3_775 ?
N7 C44 O15 Zn2 -177.0(5) . . . . ?
C43 C44 O15 Zn2 2.9(13) . . . . ?
C29 O9 Zn1 O13 46.1(5) . . . . ?
C29 O9 Zn1 O5 -50.3(5) . . . . ?
C29 O9 Zn1 O1 -137.8(5) . . . . ?
C29 O9 Zn1 O2 129.1(5) . . . 18_554 ?
C29 O9 Zn1 O2 -154.4(4) . . . . ?
C29 O9 Zn1 Zn1 136.2(5) . . . 18_554 ?
Zn4 O13 Zn1 O9 -52.53(18) . . . . ?
Zn2 O13 Zn1 O9 171.8(2) . . . . ?
Zn4 O13 Zn1 O5 43.99(19) . . . . ?
Zn2 O13 Zn1 O5 -91.6(2) . . . . ?
Zn4 O13 Zn1 O1 140.0(4) . . . . ?
Zn2 O13 Zn1 O1 4.4(6) . . . . ?
Zn4 O13 Zn1 O2 -144.60(18) . . . 18_554 ?
Zn2 O13 Zn1 O2 79.8(2) . . . 18_554 ?
Zn4 O13 Zn1 O2 135.65(15) . . . . ?
Zn2 O13 Zn1 O2 0.0(2) . . . . ?
Zn4 O13 Zn1 Zn1 171.05(14) . . . 18_554 ?
Zn2 O13 Zn1 Zn1 35.43(19) . . . 18_554 ?
C15 O5 Zn1 O9 77.2(7) . . . . ?
C15 O5 Zn1 O13 -21.8(7) . . . . ?
C15 O5 Zn1 O1 175.9(7) . . . . ?
C15 O5 Zn1 O2 -98.4(12) . . . 18_554 ?
C15 O5 Zn1 O2 -125.4(7) . . . . ?
C15 O5 Zn1 Zn1 -108.3(6) . . . 18_554 ?
C1 O1 Zn1 O9 -175.9(3) . . . . ?
C1 O1 Zn1 O13 -8.4(7) . . . . ?
C1 O1 Zn1 O5 89.0(4) . . . . ?
C1 O1 Zn1 O2 -82.3(3) . . . 18_554 ?
C1 O1 Zn1 O2 -3.5(3) . . . . ?
C1 O1 Zn1 Zn1 -39.7(3) . . . 18_554 ?
C1 O2 Zn1 O9 22.7(6) . . . . ?
Zn1 O2 Zn1 O9 -96.0(4) 18_554 . . . ?
C1 O2 Zn1 O13 -178.1(3) . . . . ?
Zn1 O2 Zn1 O13 63.18(15) 18_554 . . . ?
C1 O2 Zn1 O5 -82.5(3) . . . . ?
Zn1 O2 Zn1 O5 158.83(16) 18_554 . . . ?
C1 O2 Zn1 O1 3.4(3) . . . . ?
Zn1 O2 Zn1 O1 -115.27(19) 18_554 . . . ?
C1 O2 Zn1 O2 101.5(3) . . . 18_554 ?
Zn1 O2 Zn1 O2 -17.17(18) 18_554 . . 18_554 ?
C1 O2 Zn1 Zn1 118.7(3) . . . 18_554 ?
Zn4 O13 Zn2 O12 28.8(2) . . . 2_755 ?
Zn1 O13 Zn2 O12 159.5(3) . . . 2_755 ?
Zn4 O13 Zn2 O12 7.6(15) . . . 17_754 ?
Zn1 O13 Zn2 O12 138.3(14) . . . 17_754 ?
Zn4 O13 Zn2 O13 -153.6(2) . . . 18_554 ?
Zn1 O13 Zn2 O13 -22.93(13) . . . 18_554 ?
Zn4 O13 Zn2 O15 -70.6(2) . . . 18_554 ?
Zn1 O13 Zn2 O15 60.1(2) . . . 18_554 ?
Zn4 O13 Zn2 O15 118.4(2) . . . . ?
Zn1 O13 Zn2 O15 -110.9(2) . . . . ?
C44 O15 Zn2 O12 -69.0(8) . . . 2_755 ?
C44 O15 Zn2 O12 14.5(8) . . . 17_754 ?
C44 O15 Zn2 O13 -158.4(8) . . . . ?
C44 O15 Zn2 O13 103.6(8) . . . 18_554 ?
C44 O15 Zn2 O15 152.4(8) . . . 18_554 ?
Zn5 O14 Zn3 O7 12.80(13) 3_775 . . 3_775 ?
Zn5 O14 Zn3 O7 132.81(13) 2_755 . . 3_775 ?
Zn5 O14 Zn3 O7 -107.20(13) . . . 3_775 ?
Zn5 O14 Zn3 O7 -107.20(13) 3_775 . . 2_755 ?
Zn5 O14 Zn3 O7 12.80(13) 2_755 . . 2_755 ?
Zn5 O14 Zn3 O7 132.80(13) . . . 2_755 ?
Zn5 O14 Zn3 O7 132.80(13) 3_775 . . . ?
Zn5 O14 Zn3 O7 -107.20(13) 2_755 . . . ?
Zn5 O14 Zn3 O7 12.80(13) . . . . ?
Zn5 O14 Zn3 Zn5 120.0 2_755 . . 3_775 ?
Zn5 O14 Zn3 Zn5 -120.0 . . . 3_775 ?
Zn5 O14 Zn3 Zn5 -120.0 3_775 . . 2_755 ?
Zn5 O14 Zn3 Zn5 120.0 . . . 2_755 ?
C22 O7 Zn3 O14 -21.7(5) . . . . ?
C22 O7 Zn3 O7 100.6(5) . . . 3_775 ?
C22 O7 Zn3 O7 -144.0(5) . . . 2_755 ?
C22 O7 Zn3 Zn5 10.9(5) . . . 3_775 ?
C22 O7 Zn3 Zn5 -58.3(5) . . . 2_755 ?
C29 O10 Zn4 O11 -151.2(5) . . . 2_755 ?
C29 O10 Zn4 O6 87.4(5) . . . . ?
C29 O10 Zn4 O13 -26.2(6) . . . . ?
C15 O6 Zn4 O11 164.6(4) . . . 2_755 ?
C15 O6 Zn4 O10 -66.9(4) . . . . ?
C15 O6 Zn4 O13 45.3(4) . . . . ?
Zn1 O13 Zn4 O11 -179.39(19) . . . 2_755 ?
Zn2 O13 Zn4 O11 -36.7(3) . . . 2_755 ?
Zn1 O13 Zn4 O10 49.3(2) . . . . ?
Zn2 O13 Zn4 O10 -168.1(2) . . . . ?
Zn1 O13 Zn4 O6 -60.12(19) . . . . ?
Zn2 O13 Zn4 O6 82.5(2) . . . . ?
Zn5 O14 Zn5 O4 133.3(2) 3_775 . . 20_665 ?
Zn5 O14 Zn5 O4 19.8(3) 2_755 . . 20_665 ?
Zn3 O14 Zn5 O4 -103.4(2) . . . 20_665 ?
Zn5 O14 Zn5 O3 -14.8(3) 3_775 . . 19_765 ?
Zn5 O14 Zn5 O3 -128.3(2) 2_755 . . 19_765 ?
Zn3 O14 Zn5 O3 108.42(17) . . . 19_765 ?
Zn5 O14 Zn5 O8 -121.7(3) 3_775 . . . ?
Zn5 O14 Zn5 O8 124.8(3) 2_755 . . . ?
Zn3 O14 Zn5 O8 1.57(17) . . . . ?
Zn5 O14 Zn5 Zn5 -113.5(4) 2_755 . . 3_775 ?
Zn3 O14 Zn5 Zn5 123.25(19) . . . 3_775 ?
Zn5 O14 Zn5 Zn5 113.5(4) 3_775 . . 2_755 ?
Zn3 O14 Zn5 Zn5 -123.25(19) . . . 2_755 ?
C22 O8 Zn5 O4 92.8(6) . . . 20_665 ?
C22 O8 Zn5 O14 -22.5(7) . . . . ?
C22 O8 Zn5 O3 -139.9(6) . . . 19_765 ?
C22 O8 Zn5 Zn5 -58.8(7) . . . 3_775 ?
C22 O8 Zn5 Zn5 13.1(7) . . . 2_755 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.003
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.208
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_a
_database_code_depnum_ccdc_archive 'CCDC 1021361'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H35 Co3 N6 O14, C4 H9 N O'
_chemical_formula_sum            'C41 H44 Co3 N7 O15'
_chemical_formula_weight         1051.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.862(2)
_cell_length_b                   13.348(3)
_cell_length_c                   18.934(4)
_cell_angle_alpha                75.217(5)
_cell_angle_beta                 81.616(5)
_cell_angle_gamma                88.983(5)
_cell_volume                     2383.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Pale
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19884
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         28.38
_reflns_number_total             11898
_reflns_number_gt                7640
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0754P)²+0.6408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11898
_refine_ls_number_parameters     580
_refine_ls_number_restraints     553
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1592
_refine_ls_wR_factor_gt          0.1377
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2401(5) 0.1780(3) 0.4248(3) 0.0213(9) Uani 1 1 d U . .
C2 C 0.3770(4) 0.2268(3) 0.3892(3) 0.0223(9) Uani 1 1 d U . .
C3 C 0.4975(4) 0.1687(3) 0.3957(3) 0.0214(9) Uani 1 1 d U . .
H3 H 0.4919 0.0979 0.4177 0.026 Uiso 1 1 calc R . .
C4 C 0.6238(4) 0.2175(3) 0.3692(3) 0.0214(9) Uani 1 1 d U . .
C5 C 0.6317(5) 0.3242(4) 0.3368(3) 0.0280(10) Uani 1 1 d U . .
H5 H 0.7168 0.3575 0.3203 0.034 Uiso 1 1 calc R . .
C6 C 0.5130(5) 0.3802(4) 0.3294(3) 0.0304(11) Uani 1 1 d U . .
C7 C 0.3817(5) 0.3321(3) 0.3558(3) 0.0263(10) Uani 1 1 d U . .
H7 H 0.3019 0.3699 0.3508 0.032 Uiso 1 1 calc R . .
C8 C 0.2472(4) -0.1589(3) 0.6208(2) 0.0179(9) Uani 1 1 d . . .
C9 C 0.4340(4) 0.6454(2) 0.2644(3) 0.0420(13) Uani 1 1 d GU . .
C10 C 0.5576(3) 0.6995(3) 0.2369(3) 0.0634(18) Uani 1 1 d GU . .
H10 H 0.6396 0.6641 0.2368 0.076 Uiso 1 1 calc R . .
C11 C 0.5585(4) 0.8066(3) 0.2096(3) 0.082(2) Uani 1 1 d GU . .
H11 H 0.6412 0.8428 0.1912 0.098 Uiso 1 1 calc R . .
C12 C 0.4359(5) 0.8596(2) 0.2098(3) 0.0704(19) Uani 1 1 d GU . .
H12 H 0.4366 0.9312 0.1915 0.084 Uiso 1 1 calc R . .
C13 C 0.3123(4) 0.8055(3) 0.2372(3) 0.0626(18) Uani 1 1 d GU . .
H13 H 0.2303 0.8409 0.2374 0.075 Uiso 1 1 calc R . .
C14 C 0.3114(3) 0.6984(3) 0.2645(3) 0.0569(16) Uani 1 1 d GU . .
H14 H 0.2287 0.6622 0.2829 0.068 Uiso 1 1 calc R . .
C15 C 0.0602(5) 0.2229(3) 0.6054(3) 0.0207(9) Uani 1 1 d U . .
C16 C 0.0600(4) 0.2859(3) 0.6615(3) 0.0204(9) Uani 1 1 d U . .
C17 C 0.0439(4) 0.3932(3) 0.6385(3) 0.0213(9) Uani 1 1 d U . .
H17 H 0.0373 0.4246 0.5893 0.026 Uiso 1 1 calc R . .
C18 C 0.0378(5) 0.4531(3) 0.6891(3) 0.0229(9) Uani 1 1 d U . .
C19 C 0.0498(5) 0.4061(4) 0.7629(3) 0.0275(10) Uani 1 1 d U . .
H19 H 0.0451 0.4456 0.7971 0.033 Uiso 1 1 calc R . .
C20 C 0.0688(5) 0.3001(4) 0.7847(3) 0.0279(10) Uani 1 1 d U . .
C21 C 0.0737(5) 0.2386(4) 0.7347(3) 0.0256(10) Uani 1 1 d U . .
H21 H 0.0860 0.1676 0.7500 0.031 Uiso 1 1 calc R . .
C22 C 0.0177(5) 0.5689(3) 0.6639(3) 0.0196(9) Uani 1 1 d U . .
C23 C 0.1395(8) 0.1341(4) 0.9547(2) 0.0705(19) Uani 1 1 d GU . .
C24 C 0.1816(10) 0.0323(4) 0.9762(3) 0.162(3) Uani 1 1 d GU . .
H24 H 0.1911 -0.0086 0.9428 0.194 Uiso 1 1 calc R . .
C25 C 0.2097(10) -0.0083(4) 1.0477(4) 0.194(3) Uani 1 1 d GU . .
H25 H 0.2378 -0.0765 1.0621 0.233 Uiso 1 1 calc R . .
C26 C 0.1956(9) 0.0528(6) 1.0977(3) 0.131(3) Uani 1 1 d GU . .
H26 H 0.2143 0.0256 1.1455 0.157 Uiso 1 1 calc R . .
C27 C 0.1534(8) 0.1546(5) 1.0761(3) 0.106(3) Uani 1 1 d GU . .
H27 H 0.1440 0.1956 1.1096 0.128 Uiso 1 1 calc R . .
C28 C 0.1254(7) 0.1953(4) 1.0047(3) 0.082(2) Uani 1 1 d GU . .
H28 H 0.0973 0.2634 0.9902 0.098 Uiso 1 1 calc R . .
C29 C -0.1715(6) -0.0150(5) 0.6825(3) 0.0426(14) Uani 1 1 d U . .
H29 H -0.1702 0.0561 0.6614 0.051 Uiso 1 1 calc R . .
C30 C 0.3369(7) 0.5958(5) 0.4876(4) 0.0609(19) Uani 1 1 d U . .
H30A H 0.2415 0.5774 0.5024 0.091 Uiso 1 1 calc R . .
H30B H 0.3865 0.5667 0.5279 0.091 Uiso 1 1 calc R . .
H30C H 0.3719 0.5691 0.4461 0.091 Uiso 1 1 calc R . .
C31 C 0.3543(7) 0.7124(5) 0.4662(4) 0.0526(16) Uani 1 1 d U . .
C32 C 0.6005(7) 0.6958(7) 0.4267(5) 0.082(2) Uani 1 1 d U . .
H32A H 0.6067 0.6435 0.4714 0.123 Uiso 1 1 calc R . .
H32B H 0.6798 0.7409 0.4149 0.123 Uiso 1 1 calc R . .
H32C H 0.5961 0.6635 0.3872 0.123 Uiso 1 1 calc R . .
C33 C 0.4902(7) 0.8683(5) 0.4167(4) 0.0588(18) Uani 1 1 d U . .
H33A H 0.4703 0.8954 0.3673 0.088 Uiso 1 1 calc R . .
H33B H 0.5823 0.8877 0.4193 0.088 Uiso 1 1 calc R . .
H33C H 0.4273 0.8959 0.4503 0.088 Uiso 1 1 calc R . .
C34 C 0.1978(13) 0.6588(7) 0.8427(6) 0.116(4) Uani 1 1 d U . .
H34A H 0.1641 0.6414 0.8946 0.174 Uiso 1 1 calc R . .
H34B H 0.2957 0.6525 0.8355 0.174 Uiso 1 1 calc R . .
H34C H 0.1572 0.6127 0.8199 0.174 Uiso 1 1 calc R . .
C35 C 0.1585(9) 0.7757(7) 0.8062(4) 0.070(2) Uani 1 1 d U . .
C36 C 0.3868(10) 0.8262(11) 0.8300(7) 0.146(4) Uani 1 1 d U . .
H36A H 0.3846 0.8488 0.8744 0.219 Uiso 1 1 calc R . .
H36B H 0.4568 0.8644 0.7928 0.219 Uiso 1 1 calc R . .
H36C H 0.4062 0.7536 0.8400 0.219 Uiso 1 1 calc R . .
C37 C 0.2072(13) 0.9571(7) 0.7725(5) 0.114(4) Uani 1 1 d U . .
H37A H 0.1129 0.9570 0.7651 0.171 Uiso 1 1 calc R . .
H37B H 0.2635 0.9869 0.7263 0.171 Uiso 1 1 calc R . .
H37C H 0.2177 0.9971 0.8070 0.171 Uiso 1 1 calc R . .
C38 C 0.2146(16) 0.5110(16) 0.1202(11) 0.268(9) Uani 1 1 d U . .
H38A H 0.1815 0.5290 0.1655 0.402 Uiso 1 1 calc R . .
H38B H 0.1737 0.4462 0.1205 0.402 Uiso 1 1 calc R . .
H38C H 0.1909 0.5641 0.0793 0.402 Uiso 1 1 calc R . .
C39 C 0.362(3) 0.5017(11) 0.1129(9) 0.201(6) Uani 1 1 d U . .
C40 C 0.6084(17) 0.5604(14) 0.0824(11) 0.231(8) Uani 1 1 d U . .
H40A H 0.6356 0.5673 0.1276 0.346 Uiso 1 1 calc R . .
H40B H 0.6565 0.6114 0.0416 0.346 Uiso 1 1 calc R . .
H40C H 0.6301 0.4924 0.0764 0.346 Uiso 1 1 calc R . .
C41 C 0.405(2) 0.6807(11) 0.0548(8) 0.247(7) Uani 1 1 d U . .
H41A H 0.3233 0.6757 0.0339 0.370 Uiso 1 1 calc R . .
H41B H 0.4744 0.7192 0.0173 0.370 Uiso 1 1 calc R . .
H41C H 0.3855 0.7154 0.0937 0.370 Uiso 1 1 calc R . .
Co1 Co 0.08170(6) 0.02018(4) 0.56228(4) 0.01845(16) Uani 1 1 d . . .
Co2 Co 0.05399(6) 0.76117(4) 0.53695(3) 0.01812(16) Uani 1 1 d . . .
Co3 Co -0.05090(6) 0.77190(5) 0.69813(4) 0.02151(16) Uani 1 1 d . . .
N1 N 0.5300(4) 0.4896(3) 0.2963(3) 0.0438(13) Uani 1 1 d . . .
N2 N 0.4217(5) 0.5376(3) 0.2958(3) 0.0456(14) Uani 1 1 d . . .
N3 N 0.0870(6) 0.2613(4) 0.8613(3) 0.0444(13) Uani 1 1 d . . .
N4 N 0.1172(7) 0.1710(4) 0.8792(3) 0.0604(16) Uani 1 1 d . . .
N5 N 0.4763(4) 0.7564(3) 0.4367(3) 0.0318(10) Uani 1 1 d U . .
N6 N 0.2514(9) 0.8443(7) 0.8035(4) 0.096(3) Uani 1 1 d . . .
N7 N 0.4543(19) 0.5763(9) 0.0849(6) 0.180(6) Uani 1 1 d . . .
O1 O 0.2374(3) 0.1011(2) 0.4777(2) 0.0278(8) Uani 1 1 d . . .
O2 O 0.1357(3) 0.2246(2) 0.39977(18) 0.0213(7) Uani 1 1 d . . .
O3 O 0.2493(3) -0.0628(2) 0.60395(19) 0.0240(7) Uani 1 1 d . . .
O4 O 0.1385(3) -0.2151(2) 0.62958(18) 0.0214(7) Uani 1 1 d . . .
O5 O 0.0849(4) 0.1279(2) 0.62489(19) 0.0283(8) Uani 1 1 d . . .
O6 O 0.0363(4) 0.2720(2) 0.54358(19) 0.0335(9) Uani 1 1 d . . .
O7 O 0.0444(3) 0.6082(2) 0.59591(18) 0.0254(7) Uani 1 1 d . . .
O8 O -0.0219(3) 0.6147(2) 0.71362(19) 0.0270(7) Uani 1 1 d . . .
O9 O 0.0749(3) -0.0830(2) 0.49374(17) 0.0179(6) Uani 1 1 d . . .
O10 O -0.0695(3) -0.0650(2) 0.66085(19) 0.0272(8) Uani 1 1 d . . .
O11 O -0.2723(5) -0.0512(4) 0.7288(3) 0.0726(17) Uani 1 1 d . . .
O12 O 0.2530(4) 0.7685(3) 0.4748(2) 0.0381(9) Uani 1 1 d . . .
O13 O 0.0512(5) 0.7897(4) 0.7827(3) 0.0571(12) Uani 1 1 d . . .
O14 O -0.2350(4) 0.7520(3) 0.7701(2) 0.0474(11) Uani 1 1 d . . .
O15 O 0.4201(9) 0.4115(7) 0.1428(6) 0.159(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.236(5) . ?
C1 O2 1.281(5) . ?
C1 C2 1.498(6) . ?
C2 C7 1.386(6) . ?
C2 C3 1.410(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(6) . ?
C4 C8 1.492(6) 2_656 ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.420(6) . ?
C6 N1 1.437(6) . ?
C7 H7 0.9300 . ?
C8 O3 1.240(5) . ?
C8 O4 1.286(5) . ?
C8 C4 1.492(6) 2_656 ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 N2 1.410(5) . ?
C10 C11 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O6 1.242(5) . ?
C15 O5 1.257(5) . ?
C15 C16 1.512(6) . ?
C16 C21 1.394(7) . ?
C16 C17 1.401(6) . ?
C17 C18 1.391(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(7) . ?
C18 C22 1.516(6) . ?
C19 C20 1.386(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(7) . ?
C20 N3 1.448(6) . ?
C21 H21 0.9300 . ?
C22 O7 1.250(5) . ?
C22 O8 1.261(5) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 N4 1.436(6) . ?
C24 C25 1.3900 . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O11 1.240(7) . ?
C29 O10 1.273(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.512(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O12 1.254(7) . ?
C31 N5 1.329(8) . ?
C32 N5 1.472(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N5 1.448(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.603(12) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O13 1.201(9) . ?
C35 N6 1.294(10) . ?
C36 N6 1.488(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N6 1.549(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.45(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N7 1.31(2) . ?
C39 O15 1.348(18) . ?
C40 N7 1.53(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 N7 1.466(16) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Co1 O9 2.048(3) 2_556 ?
Co1 O5 2.087(3) . ?
Co1 O3 2.109(3) . ?
Co1 O9 2.128(3) . ?
Co1 O1 2.132(3) . ?
Co1 O10 2.273(3) . ?
Co2 O6 2.017(3) 2_566 ?
Co2 O9 2.034(3) 1_565 ?
Co2 O7 2.058(3) . ?
Co2 O2 2.102(3) 2_566 ?
Co2 O12 2.126(4) . ?
Co2 O4 2.143(3) 1_565 ?
Co3 O8 2.064(3) . ?
Co3 O13 2.075(4) . ?
Co3 O14 2.082(4) . ?
Co3 O4 2.096(3) 1_565 ?
Co3 O10 2.124(3) 1_565 ?
Co3 O2 2.132(3) 2_566 ?
N1 N2 1.236(6) . ?
N3 N4 1.210(7) . ?
O2 Co2 2.102(3) 2_566 ?
O2 Co3 2.131(3) 2_566 ?
O4 Co3 2.096(3) 1_545 ?
O4 Co2 2.143(3) 1_545 ?
O6 Co2 2.017(3) 2_566 ?
O9 Co2 2.034(3) 1_545 ?
O9 Co1 2.048(3) 2_556 ?
O10 Co3 2.124(3) 1_545 ?

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 O2 126.1(4) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 C2 116.0(4) . . ?
C7 C2 C3 121.6(4) . . ?
C7 C2 C1 117.7(4) . . ?
C3 C2 C1 120.5(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 C8 120.7(4) . 2_656 ?
C5 C4 C8 119.3(4) . 2_656 ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 N1 116.5(4) . . ?
C7 C6 N1 122.1(4) . . ?
C2 C7 C6 117.4(4) . . ?
C2 C7 H7 121.3 . . ?
C6 C7 H7 121.3 . . ?
O3 C8 O4 124.2(4) . . ?
O3 C8 C4 120.6(4) . 2_656 ?
O4 C8 C4 115.2(4) . 2_656 ?
C10 C9 C14 120.0 . . ?
C10 C9 N2 124.6(3) . . ?
C14 C9 N2 115.3(3) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O6 C15 O5 126.4(4) . . ?
O6 C15 C16 115.4(4) . . ?
O5 C15 C16 118.2(4) . . ?
C21 C16 C17 120.4(4) . . ?
C21 C16 C15 121.1(4) . . ?
C17 C16 C15 118.5(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 C22 119.6(4) . . ?
C19 C18 C22 120.5(4) . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.4(5) . . ?
C19 C20 N3 114.4(5) . . ?
C21 C20 N3 124.1(4) . . ?
C16 C21 C20 118.8(4) . . ?
C16 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
O7 C22 O8 127.6(4) . . ?
O7 C22 C18 115.8(4) . . ?
O8 C22 C18 116.6(4) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 N4 116.4(4) . . ?
C28 C23 N4 123.6(4) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O11 C29 O10 126.7(6) . . ?
O11 C29 H29 116.6 . . ?
O10 C29 H29 116.6 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O12 C31 N5 119.5(6) . . ?
O12 C31 C30 120.2(6) . . ?
N5 C31 C30 120.3(6) . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C35 N6 127.6(9) . . ?
O13 C35 C34 117.9(8) . . ?
N6 C35 C34 114.4(9) . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N7 C39 O15 112(2) . . ?
N7 C39 C38 127.0(18) . . ?
O15 C39 C38 120.9(16) . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 Co1 O5 97.37(13) 2_556 . ?
O9 Co1 O3 168.22(13) 2_556 . ?
O5 Co1 O3 94.15(13) . . ?
O9 Co1 O9 79.97(12) 2_556 . ?
O5 Co1 O9 176.86(12) . . ?
O3 Co1 O9 88.45(12) . . ?
O9 Co1 O1 93.76(12) 2_556 . ?
O5 Co1 O1 93.34(14) . . ?
O3 Co1 O1 83.10(12) . . ?
O9 Co1 O1 85.21(13) . . ?
O9 Co1 O10 91.27(12) 2_556 . ?
O5 Co1 O10 82.94(13) . . ?
O3 Co1 O10 92.58(13) . . ?
O9 Co1 O10 98.73(12) . . ?
O1 Co1 O10 174.10(13) . . ?
O6 Co2 O9 97.70(13) 2_566 1_565 ?
O6 Co2 O7 91.88(13) 2_566 . ?
O9 Co2 O7 170.36(13) 1_565 . ?
O6 Co2 O2 92.48(15) 2_566 2_566 ?
O9 Co2 O2 92.47(12) 1_565 2_566 ?
O7 Co2 O2 85.99(13) . 2_566 ?
O6 Co2 O12 92.72(16) 2_566 . ?
O9 Co2 O12 80.29(13) 1_565 . ?
O7 Co2 O12 100.43(14) . . ?
O2 Co2 O12 171.60(14) 2_566 . ?
O6 Co2 O4 174.66(13) 2_566 1_565 ?
O9 Co2 O4 86.75(12) 1_565 1_565 ?
O7 Co2 O4 83.63(12) . 1_565 ?
O2 Co2 O4 84.33(12) 2_566 1_565 ?
O12 Co2 O4 90.95(14) . 1_565 ?
O8 Co3 O13 96.82(17) . . ?
O8 Co3 O14 93.55(15) . . ?
O13 Co3 O14 89.59(19) . . ?
O8 Co3 O4 83.99(13) . 1_565 ?
O13 Co3 O4 88.79(16) . 1_565 ?
O14 Co3 O4 176.88(15) . 1_565 ?
O8 Co3 O10 169.22(14) . 1_565 ?
O13 Co3 O10 90.76(17) . 1_565 ?
O14 Co3 O10 94.16(15) . 1_565 ?
O4 Co3 O10 88.54(12) 1_565 1_565 ?
O8 Co3 O2 89.56(13) . 2_566 ?
O13 Co3 O2 170.42(17) . 2_566 ?
O14 Co3 O2 97.16(15) . 2_566 ?
O4 Co3 O2 84.77(12) 1_565 2_566 ?
O10 Co3 O2 82.01(13) 1_565 2_566 ?
N2 N1 C6 114.2(4) . . ?
N1 N2 C9 116.0(4) . . ?
N4 N3 C20 115.2(5) . . ?
N3 N4 C23 114.8(5) . . ?
C31 N5 C33 119.2(5) . . ?
C31 N5 C32 122.6(6) . . ?
C33 N5 C32 118.1(5) . . ?
C35 N6 C36 127.5(10) . . ?
C35 N6 C37 113.3(9) . . ?
C36 N6 C37 119.1(9) . . ?
C39 N7 C41 118(2) . . ?
C39 N7 C40 123.6(16) . . ?
C41 N7 C40 118.7(15) . . ?
C1 O1 Co1 134.8(3) . . ?
C1 O2 Co2 125.7(3) . 2_566 ?
C1 O2 Co3 131.1(3) . 2_566 ?
Co2 O2 Co3 94.72(12) 2_566 2_566 ?
C8 O3 Co1 120.5(3) . . ?
C8 O4 Co3 134.0(3) . 1_545 ?
C8 O4 Co2 121.4(3) . 1_545 ?
Co3 O4 Co2 94.59(12) 1_545 1_545 ?
C15 O5 Co1 127.0(3) . . ?
C15 O6 Co2 135.3(3) . 2_566 ?
C22 O7 Co2 130.2(3) . . ?
C22 O8 Co3 126.1(3) . . ?
Co2 O9 Co1 113.39(13) 1_545 2_556 ?
Co2 O9 Co1 121.44(15) 1_545 . ?
Co1 O9 Co1 100.03(12) 2_556 . ?
C29 O10 Co3 123.9(4) . 1_545 ?
C29 O10 Co1 117.7(4) . . ?
Co3 O10 Co1 117.47(15) 1_545 . ?
C31 O12 Co2 140.5(4) . . ?
C35 O13 Co3 143.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -151.1(5) . . . . ?
O2 C1 C2 C7 24.6(7) . . . . ?
O1 C1 C2 C3 23.3(7) . . . . ?
O2 C1 C2 C3 -160.9(4) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C1 C2 C3 C4 -173.3(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C8 176.6(4) . . . 2_656 ?
C3 C4 C5 C6 -1.9(8) . . . . ?
C8 C4 C5 C6 -177.9(5) 2_656 . . . ?
C4 C5 C6 C7 1.6(8) . . . . ?
C4 C5 C6 N1 179.4(5) . . . . ?
C3 C2 C7 C6 -1.2(8) . . . . ?
C1 C2 C7 C6 173.1(5) . . . . ?
C5 C6 C7 C2 0.0(8) . . . . ?
N1 C6 C7 C2 -177.7(5) . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
N2 C9 C10 C11 -177.5(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
N2 C9 C14 C13 177.7(5) . . . . ?
O6 C15 C16 C21 174.5(4) . . . . ?
O5 C15 C16 C21 -6.0(7) . . . . ?
O6 C15 C16 C17 -4.8(6) . . . . ?
O5 C15 C16 C17 174.7(4) . . . . ?
C21 C16 C17 C18 -1.8(7) . . . . ?
C15 C16 C17 C18 177.5(4) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C16 C17 C18 C22 -178.9(4) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C22 C18 C19 C20 -179.7(4) . . . . ?
C18 C19 C20 C21 -1.2(8) . . . . ?
C18 C19 C20 N3 176.9(5) . . . . ?
C17 C16 C21 C20 1.1(7) . . . . ?
C15 C16 C21 C20 -178.1(4) . . . . ?
C19 C20 C21 C16 0.4(8) . . . . ?
N3 C20 C21 C16 -177.5(5) . . . . ?
C17 C18 C22 O7 -18.6(6) . . . . ?
C19 C18 C22 O7 161.5(4) . . . . ?
C17 C18 C22 O8 162.3(4) . . . . ?
C19 C18 C22 O8 -17.6(6) . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
N4 C23 C24 C25 178.0(7) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
N4 C23 C28 C27 -177.8(7) . . . . ?
C5 C6 N1 N2 -174.9(6) . . . . ?
C7 C6 N1 N2 2.9(9) . . . . ?
C6 N1 N2 C9 179.5(5) . . . . ?
C10 C9 N2 N1 -2.1(8) . . . . ?
C14 C9 N2 N1 -179.7(5) . . . . ?
C19 C20 N3 N4 -173.0(6) . . . . ?
C21 C20 N3 N4 5.1(9) . . . . ?
C20 N3 N4 C23 178.0(6) . . . . ?
C24 C23 N4 N3 -176.6(6) . . . . ?
C28 C23 N4 N3 1.3(10) . . . . ?
O12 C31 N5 C33 1.5(9) . . . . ?
C30 C31 N5 C33 -180.0(6) . . . . ?
O12 C31 N5 C32 178.3(7) . . . . ?
C30 C31 N5 C32 -3.1(10) . . . . ?
O13 C35 N6 C36 -177.4(10) . . . . ?
C34 C35 N6 C36 0.1(14) . . . . ?
O13 C35 N6 C37 6.2(13) . . . . ?
C34 C35 N6 C37 -176.3(8) . . . . ?
O15 C39 N7 C41 -176.0(13) . . . . ?
C38 C39 N7 C41 -2(3) . . . . ?
O15 C39 N7 C40 4(2) . . . . ?
C38 C39 N7 C40 177(2) . . . . ?
O2 C1 O1 Co1 -10.7(8) . . . . ?
C2 C1 O1 Co1 164.6(3) . . . . ?
O9 Co1 O1 C1 18.2(5) 2_556 . . . ?
O5 Co1 O1 C1 -79.4(5) . . . . ?
O3 Co1 O1 C1 -173.2(5) . . . . ?
O9 Co1 O1 C1 97.8(5) . . . . ?
O10 Co1 O1 C1 -130.1(11) . . . . ?
O1 C1 O2 Co2 32.4(6) . . . 2_566 ?
C2 C1 O2 Co2 -142.9(3) . . . 2_566 ?
O1 C1 O2 Co3 -106.9(5) . . . 2_566 ?
C2 C1 O2 Co3 77.7(5) . . . 2_566 ?
O4 C8 O3 Co1 -15.1(6) . . . . ?
C4 C8 O3 Co1 163.5(3) 2_656 . . . ?
O9 Co1 O3 C8 -54.3(8) 2_556 . . . ?
O5 Co1 O3 C8 137.7(3) . . . . ?
O9 Co1 O3 C8 -44.1(3) . . . . ?
O1 Co1 O3 C8 -129.4(4) . . . . ?
O10 Co1 O3 C8 54.6(4) . . . . ?
O3 C8 O4 Co3 -57.7(6) . . . 1_545 ?
C4 C8 O4 Co3 123.6(4) 2_656 . . 1_545 ?
O3 C8 O4 Co2 78.3(5) . . . 1_545 ?
C4 C8 O4 Co2 -100.3(4) 2_656 . . 1_545 ?
O6 C15 O5 Co1 -4.2(7) . . . . ?
C16 C15 O5 Co1 176.3(3) . . . . ?
O9 Co1 O5 C15 -34.1(4) 2_556 . . . ?
O3 Co1 O5 C15 143.5(4) . . . . ?
O9 Co1 O5 C15 -2(3) . . . . ?
O1 Co1 O5 C15 60.2(4) . . . . ?
O10 Co1 O5 C15 -124.4(4) . . . . ?
O5 C15 O6 Co2 31.8(8) . . . 2_566 ?
C16 C15 O6 Co2 -148.7(4) . . . 2_566 ?
O8 C22 O7 Co2 6.6(7) . . . . ?
C18 C22 O7 Co2 -172.4(3) . . . . ?
O6 Co2 O7 C22 -140.4(4) 2_566 . . . ?
O9 Co2 O7 C22 33.1(10) 1_565 . . . ?
O2 Co2 O7 C22 -48.1(4) 2_566 . . . ?
O12 Co2 O7 C22 126.5(4) . . . . ?
O4 Co2 O7 C22 36.7(4) 1_565 . . . ?
O7 C22 O8 Co3 -1.7(7) . . . . ?
C18 C22 O8 Co3 177.3(3) . . . . ?
O13 Co3 O8 C22 -133.3(4) . . . . ?
O14 Co3 O8 C22 136.7(4) . . . . ?
O4 Co3 O8 C22 -45.2(4) 1_565 . . . ?
O10 Co3 O8 C22 1.2(10) 1_565 . . . ?
O2 Co3 O8 C22 39.5(4) 2_566 . . . ?
O9 Co1 O9 Co2 -125.5(2) 2_556 . . 1_545 ?
O5 Co1 O9 Co2 -158(2) . . . 1_545 ?
O3 Co1 O9 Co2 56.61(17) . . . 1_545 ?
O1 Co1 O9 Co2 139.81(17) . . . 1_545 ?
O10 Co1 O9 Co2 -35.76(18) . . . 1_545 ?
O9 Co1 O9 Co1 0.002(2) 2_556 . . 2_556 ?
O5 Co1 O9 Co1 -32(2) . . . 2_556 ?
O3 Co1 O9 Co1 -177.88(13) . . . 2_556 ?
O1 Co1 O9 Co1 -94.68(13) . . . 2_556 ?
O10 Co1 O9 Co1 89.75(13) . . . 2_556 ?
O11 C29 O10 Co3 1.8(9) . . . 1_545 ?
O11 C29 O10 Co1 170.5(6) . . . . ?
O9 Co1 O10 C29 -44.7(4) 2_556 . . . ?
O5 Co1 O10 C29 52.6(4) . . . . ?
O3 Co1 O10 C29 146.5(4) . . . . ?
O9 Co1 O10 C29 -124.7(4) . . . . ?
O1 Co1 O10 C29 103.7(12) . . . . ?
O9 Co1 O10 Co3 124.75(17) 2_556 . . 1_545 ?
O5 Co1 O10 Co3 -137.98(18) . . . 1_545 ?
O3 Co1 O10 Co3 -44.11(18) . . . 1_545 ?
O9 Co1 O10 Co3 44.71(18) . . . 1_545 ?
O1 Co1 O10 Co3 -86.9(12) . . . 1_545 ?
N5 C31 O12 Co2 -160.0(4) . . . . ?
C30 C31 O12 Co2 21.5(11) . . . . ?
O6 Co2 O12 C31 -93.7(7) 2_566 . . . ?
O9 Co2 O12 C31 169.0(7) 1_565 . . . ?
O7 Co2 O12 C31 -1.3(7) . . . . ?
O2 Co2 O12 C31 138.2(9) 2_566 . . . ?
O4 Co2 O12 C31 82.4(7) 1_565 . . . ?
N6 C35 O13 Co3 105.7(11) . . . . ?
C34 C35 O13 Co3 -71.7(12) . . . . ?
O8 Co3 O13 C35 55.5(10) . . . . ?
O14 Co3 O13 C35 149.0(10) . . . . ?
O4 Co3 O13 C35 -28.3(10) 1_565 . . . ?
O10 Co3 O13 C35 -116.8(10) 1_565 . . . ?
O2 Co3 O13 C35 -76.0(15) 2_566 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.106
