# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

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

data_complex12
_database_code_depnum_ccdc_archive 'CCDC 1056874'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H46 Mn2 N4 O19'
_chemical_formula_weight         984.68

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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                   10.2909(9)
_cell_length_b                   10.6550(10)
_cell_length_c                   11.4221(11)
_cell_angle_alpha                79.594(2)
_cell_angle_beta                 75.334(2)
_cell_angle_gamma                61.9060(10)
_cell_volume                     1066.09(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1191
_cell_measurement_theta_min      3.208
_cell_measurement_theta_max      22.554

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            5366
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3691
_reflns_number_gt                2284
_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)+(0.0927P)²+0.1296P] 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         3691
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Mn1 Mn 0.55889(8) 0.35795(8) 0.19134(7) 0.0324(3) Uani 1 1 d . . .
N1 N 0.3533(5) 0.3329(5) 0.2749(4) 0.0407(11) Uani 1 1 d . . .
N2 N -0.0105(5) 0.1359(6) 0.4987(5) 0.0595(14) Uani 1 1 d . . .
O1 O 0.5174(4) 0.3489(3) 0.0169(3) 0.0360(8) Uani 1 1 d . . .
O2 O 0.5469(4) 0.4188(3) -0.1785(3) 0.0379(9) Uani 1 1 d . . .
O3 O 1.1926(4) -0.2697(3) -0.1348(3) 0.0381(9) Uani 1 1 d . . .
O4 O 1.2887(4) -0.1213(4) -0.2136(3) 0.0372(9) Uani 1 1 d . . .
O5 O -0.1540(5) 0.3624(5) 0.4328(5) 0.0746(14) Uani 1 1 d . . .
O6 O 0.5843(4) 0.3782(5) 0.3738(3) 0.0619(12) Uani 1 1 d . . .
H6C H 0.5453 0.3511 0.4422 0.074 Uiso 1 1 d R A .
H6D H 0.6647 0.3774 0.3814 0.074 Uiso 1 1 d R . .
O7 O 0.4930(8) 0.2894(8) 0.6051(6) 0.161(3) Uani 1 1 d . . .
H7C H 0.4963 0.2103 0.5966 0.193 Uiso 1 1 d R . .
H7D H 0.4060 0.3406 0.6440 0.193 Uiso 1 1 d R . .
O8 O 0.4145(8) 0.0514(8) 0.6151(6) 0.152(3) Uani 1 1 d . . .
H8C H 0.3817 -0.0045 0.6598 0.182 Uiso 1 1 d R . .
H8D H 0.4640 0.0144 0.5482 0.182 Uiso 1 1 d R . .
O9 O 0.7948(8) 0.6172(8) 0.2700(8) 0.166(3) Uani 1 1 d . . .
H9C H 0.8270 0.5317 0.3009 0.199 Uiso 1 1 d R . .
H9D H 0.7284 0.6709 0.3242 0.199 Uiso 1 1 d R . .
O10 O 0.1964(12) 0.4772(11) 0.9851(12) 0.103(4) Uani 0.50 1 d P . .
H10 H 0.2238 0.5403 0.9661 0.124 Uiso 0.50 1 calc PR . .
C1 C 0.4971(5) 0.1008(5) -0.0943(4) 0.0304(11) Uani 1 1 d . . .
H1 H 0.4945 0.1687 -0.1587 0.036 Uiso 1 1 calc R . .
C2 C 0.6223(5) 0.0326(4) -0.0391(4) 0.0243(10) Uani 1 1 d . . .
C3 C 0.6218(5) -0.0690(5) 0.0550(4) 0.0288(11) Uani 1 1 d . . .
H3 H 0.7045 -0.1170 0.0926 0.035 Uiso 1 1 calc R . .
C4 C 0.5881(5) 0.3331(5) -0.0897(4) 0.0276(11) Uani 1 1 d . A .
C5 C 1.1769(5) -0.1452(5) -0.1674(4) 0.0294(11) Uani 1 1 d . . .
C6 C 0.7373(5) 0.2036(5) -0.1143(4) 0.0263(10) Uani 1 1 d . . .
C7 C 0.7537(5) 0.0651(5) -0.0841(4) 0.0248(10) Uani 1 1 d . A .
C8 C 0.8987(5) -0.0467(5) -0.1016(4) 0.0266(10) Uani 1 1 d . . .
H8 H 0.9117 -0.1397 -0.0804 0.032 Uiso 1 1 calc R A .
C9 C 1.0234(5) -0.0232(5) -0.1497(4) 0.0270(11) Uani 1 1 d . A .
C10 C 1.0053(5) 0.1152(5) -0.1826(4) 0.0305(11) Uani 1 1 d . . .
H10A H 1.0882 0.1325 -0.2157 0.037 Uiso 1 1 calc R A .
C11 C 0.8621(5) 0.2268(5) -0.1655(4) 0.0319(11) Uani 1 1 d . A .
H11 H 0.8492 0.3196 -0.1889 0.038 Uiso 1 1 calc R . .
C12 C 0.264(3) 0.393(2) 0.380(3) 0.053(5) Uani 0.60(3) 1 d P A 1
H12 H 0.2846 0.4541 0.4127 0.064 Uiso 0.60(3) 1 calc PR A 1
C13 C 0.146(2) 0.367(2) 0.4391(18) 0.049(4) Uani 0.60(3) 1 d P A 1
H13 H 0.0909 0.4042 0.5136 0.059 Uiso 0.60(3) 1 calc PR A 1
C14 C 0.1066(7) 0.2810(6) 0.3829(5) 0.0475(14) Uani 1 1 d . . .
C15 C 0.2029(18) 0.218(2) 0.2839(11) 0.051(4) Uani 0.60(3) 1 d P A 1
H15 H 0.1879 0.1541 0.2496 0.061 Uiso 0.60(3) 1 calc PR A 1
C16 C 0.3229(18) 0.246(2) 0.2320(11) 0.047(4) Uani 0.60(3) 1 d P A 1
H16 H 0.3863 0.2000 0.1628 0.057 Uiso 0.60(3) 1 calc PR A 1
C12' C 0.301(5) 0.332(3) 0.390(4) 0.053(8) Uani 0.40(3) 1 d P A 2
H12' H 0.3427 0.3562 0.4400 0.064 Uiso 0.40(3) 1 calc PR A 2
C13' C 0.182(4) 0.297(4) 0.442(3) 0.057(7) Uani 0.40(3) 1 d P A 2
H13' H 0.1587 0.2843 0.5265 0.068 Uiso 0.40(3) 1 calc PR A 2
C15' C 0.139(3) 0.308(3) 0.2505(19) 0.048(6) Uani 0.40(3) 1 d P A 2
H15' H 0.0776 0.3117 0.2017 0.058 Uiso 0.40(3) 1 calc PR A 2
C16' C 0.264(3) 0.328(3) 0.2025(19) 0.049(6) Uani 0.40(3) 1 d P A 2
H16' H 0.2916 0.3397 0.1186 0.059 Uiso 0.40(3) 1 calc PR A 2
C17 C -0.0288(7) 0.2607(8) 0.4406(6) 0.0573(17) Uani 1 1 d . A .
C18 C -0.1383(7) 0.1070(7) 0.5581(6) 0.0583(17) Uani 1 1 d . . .
H18A H -0.2314 0.1929 0.5531 0.070 Uiso 1 1 calc R . .
H18B H -0.1343 0.0774 0.6430 0.070 Uiso 1 1 calc R . .
C19 C 0.1333(7) 0.0071(7) 0.5026(6) 0.0582(17) Uani 1 1 d . . .
H19A H 0.1437 -0.0250 0.5862 0.070 Uiso 1 1 calc R . .
H19B H 0.2159 0.0290 0.4621 0.070 Uiso 1 1 calc R . .
C20 C 0.1011(16) 0.5026(16) 0.9371(14) 0.072(4) Uani 0.50 1 d P . .
H20A H 0.1039 0.4154 0.9225 0.108 Uiso 0.50 1 calc PR . .
H20B H 0.1127 0.5559 0.8612 0.108 Uiso 0.50 1 calc PR . .
H20C H 0.0066 0.5580 0.9872 0.108 Uiso 0.50 1 calc PR . .


_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
Mn1 O2 2.093(3) 2_665 ?
Mn1 O1 2.168(3) . ?
Mn1 N1 2.208(4) . ?
Mn1 O6 2.225(4) . ?
Mn1 O3 2.227(3) 2_755 ?
Mn1 O4 2.265(3) 2_755 ?
Mn1 C5 2.579(5) 2_755 ?
N1 C12' 1.29(5) . ?
N1 C16 1.311(12) . ?
N1 C12 1.37(3) . ?
N1 C16' 1.40(2) . ?
N2 C17 1.324(8) . ?
N2 C18 1.463(7) . ?
N2 C19 1.475(8) . ?
O1 C4 1.245(5) . ?
O2 C4 1.250(5) . ?
O2 Mn1 2.093(3) 2_665 ?
O3 C5 1.255(6) . ?
O3 Mn1 2.227(3) 2_755 ?
O4 C5 1.260(6) . ?
O4 Mn1 2.265(3) 2_755 ?
O5 C17 1.245(7) . ?
O6 H6C 0.8500 . ?
O6 H6D 0.8499 . ?
O7 H7C 0.8499 . ?
O7 H7D 0.8500 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8499 . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8499 . ?
O10 C20 1.142(15) . ?
O10 H10 0.8200 . ?
C1 C3 1.368(6) 2_655 ?
C1 C2 1.397(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(6) . ?
C2 C7 1.496(6) . ?
C3 C1 1.368(6) 2_655 ?
C3 H3 0.9300 . ?
C4 C6 1.505(6) . ?
C5 C9 1.491(6) . ?
C5 Mn1 2.579(5) 2_755 ?
C6 C11 1.386(6) . ?
C6 C7 1.391(6) . ?
C7 C8 1.395(6) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C10 C11 1.383(6) . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.36(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.45(2) . ?
C13 H13 0.9300 . ?
C14 C13' 1.23(3) . ?
C14 C15 1.339(13) . ?
C14 C15' 1.47(2) . ?
C14 C17 1.480(8) . ?
C15 C16 1.368(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C12' C13' 1.41(5) . ?
C12' H12' 0.9300 . ?
C13' H13' 0.9300 . ?
C15' C16' 1.37(2) . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
C18 C19 1.479(9) 2_556 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C18 1.479(9) 2_556 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Mn1 O1 92.39(13) 2_665 . ?
O2 Mn1 N1 95.85(15) 2_665 . ?
O1 Mn1 N1 87.35(15) . . ?
O2 Mn1 O6 84.95(15) 2_665 . ?
O1 Mn1 O6 175.91(13) . . ?
N1 Mn1 O6 89.83(16) . . ?
O2 Mn1 O3 112.05(13) 2_665 2_755 ?
O1 Mn1 O3 96.09(13) . 2_755 ?
N1 Mn1 O3 151.65(15) . 2_755 ?
O6 Mn1 O3 87.79(14) . 2_755 ?
O2 Mn1 O4 168.57(13) 2_665 2_755 ?
O1 Mn1 O4 94.82(12) . 2_755 ?
N1 Mn1 O4 93.34(14) . 2_755 ?
O6 Mn1 O4 88.30(14) . 2_755 ?
O3 Mn1 O4 58.36(12) 2_755 2_755 ?
O2 Mn1 C5 140.90(15) 2_665 2_755 ?
O1 Mn1 C5 96.02(13) . 2_755 ?
N1 Mn1 C5 122.58(16) . 2_755 ?
O6 Mn1 C5 87.99(15) . 2_755 ?
O3 Mn1 C5 29.11(13) 2_755 2_755 ?
O4 Mn1 C5 29.25(13) 2_755 2_755 ?
C12' N1 C16 106.7(19) . . ?
C12' N1 C12 25.2(14) . . ?
C16 N1 C12 117.5(14) . . ?
C12' N1 C16' 115(2) . . ?
C16 N1 C16' 37.1(7) . . ?
C12 N1 C16' 109.2(14) . . ?
C12' N1 Mn1 124(2) . . ?
C16 N1 Mn1 120.3(6) . . ?
C12 N1 Mn1 121.8(13) . . ?
C16' N1 Mn1 120.6(8) . . ?
C17 N2 C18 121.8(6) . . ?
C17 N2 C19 126.5(5) . . ?
C18 N2 C19 111.5(5) . . ?
C4 O1 Mn1 137.1(3) . . ?
C4 O2 Mn1 129.8(3) . 2_665 ?
C5 O3 Mn1 91.2(3) . 2_755 ?
C5 O4 Mn1 89.3(3) . 2_755 ?
Mn1 O6 H6C 127.3 . . ?
Mn1 O6 H6D 119.1 . . ?
H6C O6 H6D 108.1 . . ?
H7C O7 H7D 107.8 . . ?
H8C O8 H8D 108.6 . . ?
H9C O9 H9D 107.8 . . ?
C20 O10 H10 109.5 . . ?
C3 C1 C2 120.9(4) 2_655 . ?
C3 C1 H1 119.6 2_655 . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C7 121.8(4) . . ?
C1 C2 C7 120.8(4) . . ?
C1 C3 C2 121.7(4) 2_655 . ?
C1 C3 H3 119.1 2_655 . ?
C2 C3 H3 119.1 . . ?
O1 C4 O2 125.0(4) . . ?
O1 C4 C6 118.1(4) . . ?
O2 C4 C6 116.8(4) . . ?
O3 C5 O4 121.1(4) . . ?
O3 C5 C9 119.4(4) . . ?
O4 C5 C9 119.4(4) . . ?
O3 C5 Mn1 59.7(2) . 2_755 ?
O4 C5 Mn1 61.4(2) . 2_755 ?
C9 C5 Mn1 178.3(3) . 2_755 ?
C11 C6 C7 120.1(4) . . ?
C11 C6 C4 117.2(4) . . ?
C7 C6 C4 122.7(4) . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 C2 122.5(4) . . ?
C8 C7 C2 119.5(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 C5 120.6(4) . . ?
C10 C9 C5 119.8(4) . . ?
C11 C10 C9 119.0(4) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C6 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 N1 123(2) . . ?
C13 C12 H12 118.7 . . ?
N1 C12 H12 118.7 . . ?
C12 C13 C14 118.3(18) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13' C14 C15 105.8(16) . . ?
C13' C14 C13 27.0(13) . . ?
C15 C14 C13 116.4(10) . . ?
C13' C14 C15' 117.5(17) . . ?
C15 C14 C15' 39.2(7) . . ?
C13 C14 C15' 108.7(10) . . ?
C13' C14 C17 122.2(16) . . ?
C15 C14 C17 124.1(7) . . ?
C13 C14 C17 119.4(9) . . ?
C15' C14 C17 119.4(8) . . ?
C14 C15 C16 121.3(10) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
N1 C16 C15 123.4(10) . . ?
N1 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N1 C12' C13' 123(4) . . ?
N1 C12' H12' 118.7 . . ?
C13' C12' H12' 118.7 . . ?
C14 C13' C12' 123(3) . . ?
C14 C13' H13' 118.3 . . ?
C12' C13' H13' 118.3 . . ?
C16' C15' C14 116.9(14) . . ?
C16' C15' H15' 121.6 . . ?
C14 C15' H15' 121.6 . . ?
C15' C16' N1 122.5(15) . . ?
C15' C16' H16' 118.8 . . ?
N1 C16' H16' 118.8 . . ?
O5 C17 N2 123.5(6) . . ?
O5 C17 C14 118.2(6) . . ?
N2 C17 C14 118.3(6) . . ?
N2 C18 C19 109.2(5) . 2_556 ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 2_556 . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 2_556 . ?
H18A C18 H18B 108.3 . . ?
N2 C19 C18 109.7(5) . 2_556 ?
N2 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 2_556 . ?
N2 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 2_556 . ?
H19A C19 H19B 108.2 . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mn1 N1 C12' -86.1(18) 2_665 . . . ?
O1 Mn1 N1 C12' -178.2(18) . . . . ?
O6 Mn1 N1 C12' -1.2(18) . . . . ?
O3 Mn1 N1 C12' 83.9(18) 2_755 . . . ?
O4 Mn1 N1 C12' 87.1(18) 2_755 . . . ?
C5 Mn1 N1 C12' 86.3(18) 2_755 . . . ?
O2 Mn1 N1 C16 131.8(11) 2_665 . . . ?
O1 Mn1 N1 C16 39.7(11) . . . . ?
O6 Mn1 N1 C16 -143.3(11) . . . . ?
O3 Mn1 N1 C16 -58.2(11) 2_755 . . . ?
O4 Mn1 N1 C16 -55.0(11) 2_755 . . . ?
C5 Mn1 N1 C16 -55.8(11) 2_755 . . . ?
O2 Mn1 N1 C12 -56.1(12) 2_665 . . . ?
O1 Mn1 N1 C12 -148.3(11) . . . . ?
O6 Mn1 N1 C12 28.8(12) . . . . ?
O3 Mn1 N1 C12 113.8(12) 2_755 . . . ?
O4 Mn1 N1 C12 117.0(11) 2_755 . . . ?
C5 Mn1 N1 C12 116.3(11) 2_755 . . . ?
O2 Mn1 N1 C16' 88.5(15) 2_665 . . . ?
O1 Mn1 N1 C16' -3.6(15) . . . . ?
O6 Mn1 N1 C16' 173.4(15) . . . . ?
O3 Mn1 N1 C16' -101.5(15) 2_755 . . . ?
O4 Mn1 N1 C16' -98.3(15) 2_755 . . . ?
C5 Mn1 N1 C16' -99.1(15) 2_755 . . . ?
O2 Mn1 O1 C4 97.9(5) 2_665 . . . ?
N1 Mn1 O1 C4 -166.3(5) . . . . ?
O6 Mn1 O1 C4 147(2) . . . . ?
O3 Mn1 O1 C4 -14.6(5) 2_755 . . . ?
O4 Mn1 O1 C4 -73.2(5) 2_755 . . . ?
C5 Mn1 O1 C4 -43.9(5) 2_755 . . . ?
C3 C1 C2 C3 1.0(8) 2_655 . . . ?
C3 C1 C2 C7 178.6(4) 2_655 . . . ?
C1 C2 C3 C1 -1.0(8) . . . 2_655 ?
C7 C2 C3 C1 -178.6(4) . . . 2_655 ?
Mn1 O1 C4 O2 -123.0(5) . . . . ?
Mn1 O1 C4 C6 54.9(6) . . . . ?
Mn1 O2 C4 O1 38.5(7) 2_665 . . . ?
Mn1 O2 C4 C6 -139.4(3) 2_665 . . . ?
Mn1 O3 C5 O4 0.8(5) 2_755 . . . ?
Mn1 O3 C5 C9 -178.3(4) 2_755 . . . ?
Mn1 O4 C5 O3 -0.8(5) 2_755 . . . ?
Mn1 O4 C5 C9 178.4(4) 2_755 . . . ?
O1 C4 C6 C11 -120.0(5) . . . . ?
O2 C4 C6 C11 58.1(6) . . . . ?
O1 C4 C6 C7 57.8(6) . . . . ?
O2 C4 C6 C7 -124.1(5) . . . . ?
C11 C6 C7 C8 3.0(7) . . . . ?
C4 C6 C7 C8 -174.7(4) . . . . ?
C11 C6 C7 C2 -174.3(4) . . . . ?
C4 C6 C7 C2 7.9(7) . . . . ?
C3 C2 C7 C6 -138.5(5) . . . . ?
C1 C2 C7 C6 43.9(6) . . . . ?
C3 C2 C7 C8 44.2(6) . . . . ?
C1 C2 C7 C8 -133.3(5) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C2 C7 C8 C9 176.1(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C7 C8 C9 C5 -179.9(4) . . . . ?
O3 C5 C9 C8 -2.2(7) . . . . ?
O4 C5 C9 C8 178.6(4) . . . . ?
Mn1 C5 C9 C8 -61(12) 2_755 . . . ?
O3 C5 C9 C10 178.4(4) . . . . ?
O4 C5 C9 C10 -0.8(7) . . . . ?
Mn1 C5 C9 C10 119(12) 2_755 . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C5 C9 C10 C11 180.0(4) . . . . ?
C9 C10 C11 C6 1.2(7) . . . . ?
C7 C6 C11 C10 -3.1(7) . . . . ?
C4 C6 C11 C10 174.8(4) . . . . ?
C12' N1 C12 C13 -71(7) . . . . ?
C16 N1 C12 C13 -1(2) . . . . ?
C16' N1 C12 C13 38(2) . . . . ?
Mn1 N1 C12 C13 -173.3(13) . . . . ?
N1 C12 C13 C14 -5(2) . . . . ?
C12 C13 C14 C13' 81(5) . . . . ?
C12 C13 C14 C15 8.3(19) . . . . ?
C12 C13 C14 C15' -33.4(19) . . . . ?
C12 C13 C14 C17 -175.3(12) . . . . ?
C13' C14 C15 C16 -33.2(19) . . . . ?
C13 C14 C15 C16 -6.4(17) . . . . ?
C15' C14 C15 C16 81.2(17) . . . . ?
C17 C14 C15 C16 177.4(10) . . . . ?
C12' N1 C16 C15 28(2) . . . . ?
C12 N1 C16 C15 3.4(18) . . . . ?
C16' N1 C16 C15 -82(2) . . . . ?
Mn1 N1 C16 C15 175.7(10) . . . . ?
C14 C15 C16 N1 1(2) . . . . ?
C16 N1 C12' C13' -25(3) . . . . ?
C12 N1 C12' C13' 95(8) . . . . ?
C16' N1 C12' C13' 14(3) . . . . ?
Mn1 N1 C12' C13' -171.0(18) . . . . ?
C15 C14 C13' C12' 37(3) . . . . ?
C13 C14 C13' C12' -80(5) . . . . ?
C15' C14 C13' C12' -3(3) . . . . ?
C17 C14 C13' C12' -172.5(19) . . . . ?
N1 C12' C13' C14 -9(4) . . . . ?
C13' C14 C15' C16' 9(2) . . . . ?
C15 C14 C15' C16' -71.9(18) . . . . ?
C13 C14 C15' C16' 37(2) . . . . ?
C17 C14 C15' C16' 179.0(13) . . . . ?
C14 C15' C16' N1 -4(3) . . . . ?
C12' N1 C16' C15' -7(2) . . . . ?
C16 N1 C16' C15' 77(2) . . . . ?
C12 N1 C16' C15' -34(2) . . . . ?
Mn1 N1 C16' C15' 177.7(14) . . . . ?
C18 N2 C17 O5 0.7(10) . . . . ?
C19 N2 C17 O5 174.2(6) . . . . ?
C18 N2 C17 C14 -180.0(5) . . . . ?
C19 N2 C17 C14 -6.5(10) . . . . ?
C13' C14 C17 O5 105(2) . . . . ?
C15 C14 C17 O5 -109.9(13) . . . . ?
C13 C14 C17 O5 74.0(12) . . . . ?
C15' C14 C17 O5 -63.7(15) . . . . ?
C13' C14 C17 N2 -74(2) . . . . ?
C15 C14 C17 N2 70.8(14) . . . . ?
C13 C14 C17 N2 -105.3(11) . . . . ?
C15' C14 C17 N2 116.9(14) . . . . ?
C17 N2 C18 C19 115.8(7) . . . 2_556 ?
C19 N2 C18 C19 -58.6(7) . . . 2_556 ?
C17 N2 C19 C18 -115.1(7) . . . 2_556 ?
C18 N2 C19 C18 58.9(7) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.086
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex13
_database_code_depnum_ccdc_archive 'CCDC 1056875'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H48 Mn4 N4 O22'
_chemical_formula_weight         1492.86

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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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                   11.4630(9)
_cell_length_b                   11.8350(10)
_cell_length_c                   11.8930(11)
_cell_angle_alpha                74.1490(10)
_cell_angle_beta                 88.610(2)
_cell_angle_gamma                87.414(2)
_cell_volume                     1550.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1825
_cell_measurement_theta_min      3.524
_cell_measurement_theta_max      26.944

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            7031
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.2794
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5153
_reflns_number_gt                2363
_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)+(0.1763P)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_number_reflns         5153
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1324
_refine_ls_wR_factor_ref         0.3532
_refine_ls_wR_factor_gt          0.3214
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
Mn1 Mn 0.50079(17) 0.75666(16) 0.49128(18) 0.0171(6) Uani 1 1 d . . .
Mn2 Mn 0.57959(17) 0.52336(16) 0.37321(18) 0.0161(6) Uani 1 1 d . . .
N1 N 0.7263(11) 0.6278(10) 0.2537(11) 0.028(3) Uani 1 1 d . . .
N2 N 1.3125(11) 0.9705(11) -0.2800(12) 0.036(3) Uani 1 1 d . . .
O1 O 0.6841(8) 0.7923(8) 0.4828(8) 0.026(2) Uani 1 1 d . . .
O2 O 0.7263(9) 0.9257(8) 0.5800(9) 0.034(3) Uani 1 1 d . . .
O3 O 0.3132(8) 0.7687(8) 0.4822(9) 0.028(2) Uani 1 1 d . . .
O4 O 0.2681(8) 0.5784(8) 0.5501(9) 0.027(2) Uani 1 1 d . . .
O5 O 0.4769(8) 0.7019(8) 0.3046(8) 0.022(2) Uani 1 1 d . . .
O6 O 0.4192(11) 0.8823(8) 0.2067(9) 0.041(3) Uani 1 1 d . . .
O7 O 0.4829(8) 0.7593(8) 0.6702(8) 0.026(2) Uani 1 1 d . . .
O8 O 0.4217(8) 0.5775(8) 0.7555(8) 0.026(2) Uani 1 1 d . . .
O9 O 0.5632(8) 0.5813(7) 0.5323(8) 0.023(2) Uani 1 1 d . . .
O10 O 0.4755(8) 0.9492(7) 0.3869(8) 0.023(2) Uani 1 1 d . . .
H10D H 0.4205 0.9987 0.3907 0.028 Uiso 1 1 d R . .
H10E H 0.5338 0.9861 0.3524 0.028 Uiso 1 1 d R . .
O11 O 0.2090(14) 0.0324(14) 0.1897(15) 0.104(6) Uani 1 1 d . . .
H11C H 0.2163 0.0516 0.2529 0.125 Uiso 1 1 d R . .
H11D H 0.2666 -0.0133 0.1833 0.125 Uiso 1 1 d R . .
C1 C 0.8164(13) 0.6702(13) 0.3030(14) 0.032(4) Uani 1 1 d . . .
H1 H 0.8180 0.6574 0.3837 0.039 Uiso 1 1 calc R . .
C2 C 0.9052(14) 0.7319(13) 0.2342(14) 0.037(4) Uani 1 1 d . . .
H2 H 0.9624 0.7631 0.2697 0.044 Uiso 1 1 calc R . .
C3 C 0.9106(14) 0.7481(14) 0.1146(14) 0.035(4) Uani 1 1 d . . .
C4 C 0.8170(14) 0.7061(14) 0.0655(15) 0.037(4) Uani 1 1 d . . .
H4 H 0.8133 0.7189 -0.0151 0.044 Uiso 1 1 calc R . .
C5 C 0.7292(14) 0.6450(13) 0.1383(13) 0.032(4) Uani 1 1 d . . .
H5 H 0.6700 0.6149 0.1042 0.039 Uiso 1 1 calc R . .
C6 C 1.2934(14) 0.9965(14) -0.1811(14) 0.036(4) Uani 1 1 d . . .
H6 H 1.3425 1.0486 -0.1617 0.044 Uiso 1 1 calc R . .
C7 C 1.2065(14) 0.9521(14) -0.1053(15) 0.039(4) Uani 1 1 d . . .
H7 H 1.1963 0.9727 -0.0355 0.046 Uiso 1 1 calc R . .
C8 C 1.1297(14) 0.8716(14) -0.1359(15) 0.039(4) Uani 1 1 d . . .
C9 C 1.1537(14) 0.8451(14) -0.2398(14) 0.038(4) Uani 1 1 d . . .
H9 H 1.1073 0.7926 -0.2620 0.045 Uiso 1 1 calc R . .
C10 C 1.2461(14) 0.8949(13) -0.3130(14) 0.035(4) Uani 1 1 d . . .
H10A H 1.2612 0.8761 -0.3831 0.042 Uiso 1 1 calc R . .
C11 C 1.0076(15) 0.8104(15) 0.0502(15) 0.042(4) Uani 1 1 d . . .
H11 H 1.0562 0.8467 0.0901 0.050 Uiso 1 1 calc R . .
C12 C 1.0324(14) 0.8196(15) -0.0611(14) 0.039(4) Uani 1 1 d . . .
H12 H 0.9779 0.7871 -0.0984 0.047 Uiso 1 1 calc R . .
C13 C 0.8384(11) 0.5947(11) 0.6719(11) 0.018(3) Uani 1 1 d . . .
C14 C 0.8396(11) 0.4777(11) 0.6719(12) 0.020(3) Uani 1 1 d . . .
H14 H 0.8888 0.4518 0.6199 0.024 Uiso 1 1 calc R . .
C15 C 0.7684(12) 0.3976(12) 0.7484(11) 0.022(3) Uani 1 1 d . . .
H15 H 0.7687 0.3204 0.7436 0.026 Uiso 1 1 calc R . .
C16 C 0.6963(11) 0.4308(11) 0.8325(12) 0.019(3) Uani 1 1 d . . .
C17 C 0.6965(11) 0.5498(11) 0.8332(11) 0.017(3) Uani 1 1 d . . .
H17 H 0.6486 0.5750 0.8865 0.020 Uiso 1 1 calc R . .
C18 C 0.7643(11) 0.6288(11) 0.7584(12) 0.020(3) Uani 1 1 d . . .
H18 H 0.7631 0.7061 0.7630 0.024 Uiso 1 1 calc R . .
C19 C 0.7548(11) 0.8410(12) 0.5379(12) 0.021(3) Uani 1 1 d . . .
C20 C 0.2414(11) 0.6879(11) 0.5153(11) 0.018(3) Uani 1 1 d . . .
C21 C 0.8817(11) 0.7982(11) 0.5371(11) 0.018(3) Uani 1 1 d . . .
C22 C 0.9180(11) 0.6808(11) 0.5967(11) 0.016(3) Uani 1 1 d . . .
C23 C 1.0333(11) 0.6456(11) 0.5846(11) 0.015(3) Uani 1 1 d . . .
H23 H 1.0576 0.5682 0.6196 0.018 Uiso 1 1 calc R . .
C24 C 1.1145(10) 0.7249(10) 0.5202(11) 0.014(3) Uani 1 1 d . . .
C25 C 1.0762(11) 0.8382(11) 0.4606(11) 0.016(3) Uani 1 1 d . . .
H25 H 1.1275 0.8894 0.4125 0.019 Uiso 1 1 calc R . .
C26 C 0.9599(11) 0.8745(11) 0.4736(12) 0.018(3) Uani 1 1 d . . .
H26 H 0.9357 0.9519 0.4384 0.022 Uiso 1 1 calc R . .
C27 C 0.4452(12) 0.7766(11) 0.2133(12) 0.020(3) Uani 1 1 d . . .
C28 C 0.4498(12) 0.6792(11) 0.7560(12) 0.023(3) Uani 1 1 d . . .
C29 C 0.4360(12) 0.7451(10) 0.1002(12) 0.019(3) Uani 1 1 d . . .
C30 C 0.3733(12) 0.6516(11) 0.0799(12) 0.020(3) Uani 1 1 d . . .
C31 C 0.3802(12) 0.6360(11) -0.0335(12) 0.022(3) Uani 1 1 d . . .
H31 H 0.3379 0.5760 -0.0471 0.027 Uiso 1 1 calc R . .
C32 C 0.4455(11) 0.7031(10) -0.1280(11) 0.015(3) Uani 1 1 d . . .
C33 C 0.5042(12) 0.7951(11) -0.1050(12) 0.021(3) Uani 1 1 d . . .
H33 H 0.5487 0.8425 -0.1643 0.026 Uiso 1 1 calc R . .
C34 C 0.4983(13) 0.8183(11) 0.0037(12) 0.025(3) Uani 1 1 d . . .
H34 H 0.5357 0.8828 0.0139 0.029 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
Mn1 O9 2.095(9) . ?
Mn1 O7 2.141(10) . ?
Mn1 O3 2.152(10) . ?
Mn1 O1 2.156(9) . ?
Mn1 O10 2.287(9) . ?
Mn1 O5 2.501(9) . ?
Mn2 O4 2.149(10) 2_666 ?
Mn2 O9 2.183(10) . ?
Mn2 O8 2.184(9) 2_666 ?
Mn2 O9 2.193(9) 2_666 ?
Mn2 O5 2.323(9) . ?
Mn2 N1 2.342(12) . ?
N1 C5 1.331(19) . ?
N1 C1 1.379(18) . ?
N2 C6 1.31(2) . ?
N2 C10 1.343(19) . ?
O1 C19 1.301(15) . ?
O2 C19 1.265(16) . ?
O3 C20 1.264(14) . ?
O4 C20 1.273(15) . ?
O4 Mn2 2.149(10) 2_666 ?
O5 C27 1.248(15) . ?
O6 C27 1.254(15) . ?
O7 C28 1.253(15) . ?
O8 C28 1.261(14) . ?
O8 Mn2 2.184(9) 2_666 ?
O9 Mn2 2.193(9) 2_666 ?
O10 H10D 0.8500 . ?
O10 H10E 0.8500 . ?
O11 H11C 0.8500 . ?
O11 H11D 0.8500 . ?
C1 C2 1.39(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.41(2) . ?
C3 C11 1.45(2) . ?
C4 C5 1.40(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.35(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.45(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(2) . ?
C8 C12 1.46(2) . ?
C9 C10 1.40(2) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.32(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.385(18) . ?
C13 C18 1.448(19) . ?
C13 C22 1.489(16) . ?
C14 C15 1.399(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(17) . ?
C16 C30 1.465(17) 2_666 ?
C17 C18 1.359(17) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C21 1.519(18) . ?
C20 C24 1.504(17) 1_455 ?
C21 C26 1.362(17) . ?
C21 C22 1.425(17) . ?
C22 C23 1.384(17) . ?
C23 C24 1.409(16) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(17) . ?
C24 C20 1.504(17) 1_655 ?
C25 C26 1.400(18) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29 1.499(19) . ?
C28 C32 1.481(19) 1_556 ?
C29 C30 1.423(17) . ?
C29 C34 1.432(17) . ?
C30 C31 1.411(18) . ?
C30 C16 1.465(17) 2_666 ?
C31 C32 1.406(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.397(16) . ?
C32 C28 1.481(19) 1_554 ?
C33 C34 1.392(19) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

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
O9 Mn1 O7 94.1(4) . . ?
O9 Mn1 O3 111.2(3) . . ?
O7 Mn1 O3 87.7(4) . . ?
O9 Mn1 O1 83.2(3) . . ?
O7 Mn1 O1 93.5(4) . . ?
O3 Mn1 O1 165.4(4) . . ?
O9 Mn1 O10 158.6(3) . . ?
O7 Mn1 O10 104.5(3) . . ?
O3 Mn1 O10 80.5(3) . . ?
O1 Mn1 O10 85.1(3) . . ?
O9 Mn1 O5 76.7(3) . . ?
O7 Mn1 O5 161.6(3) . . ?
O3 Mn1 O5 81.0(3) . . ?
O1 Mn1 O5 101.1(3) . . ?
O10 Mn1 O5 88.0(3) . . ?
O4 Mn2 O9 86.8(4) 2_666 . ?
O4 Mn2 O8 89.2(4) 2_666 2_666 ?
O9 Mn2 O8 164.7(3) . 2_666 ?
O4 Mn2 O9 102.5(3) 2_666 2_666 ?
O9 Mn2 O9 77.5(4) . 2_666 ?
O8 Mn2 O9 89.0(3) 2_666 2_666 ?
O4 Mn2 O5 151.3(3) 2_666 . ?
O9 Mn2 O5 79.1(3) . . ?
O8 Mn2 O5 110.4(4) 2_666 . ?
O9 Mn2 O5 98.7(3) 2_666 . ?
O4 Mn2 N1 79.6(4) 2_666 . ?
O9 Mn2 N1 109.0(4) . . ?
O8 Mn2 N1 84.7(4) 2_666 . ?
O9 Mn2 N1 173.4(4) 2_666 . ?
O5 Mn2 N1 81.6(4) . . ?
C5 N1 C1 117.5(12) . . ?
C5 N1 Mn2 122.5(10) . . ?
C1 N1 Mn2 119.9(10) . . ?
C6 N2 C10 121.4(14) . . ?
C19 O1 Mn1 136.6(9) . . ?
C20 O3 Mn1 128.8(9) . . ?
C20 O4 Mn2 134.5(9) . 2_666 ?
C27 O5 Mn2 143.0(9) . . ?
C27 O5 Mn1 121.3(8) . . ?
Mn2 O5 Mn1 92.9(3) . . ?
C28 O7 Mn1 128.2(9) . . ?
C28 O8 Mn2 136.1(9) . 2_666 ?
Mn1 O9 Mn2 109.8(4) . . ?
Mn1 O9 Mn2 105.9(4) . 2_666 ?
Mn2 O9 Mn2 102.5(4) . 2_666 ?
Mn1 O10 H10D 129.6 . . ?
Mn1 O10 H10E 119.4 . . ?
H10D O10 H10E 108.7 . . ?
H11C O11 H11D 108.0 . . ?
N1 C1 C2 121.2(15) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C3 C2 C1 121.8(15) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 116.2(14) . . ?
C2 C3 C11 118.2(15) . . ?
C4 C3 C11 125.6(15) . . ?
C5 C4 C3 119.8(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.4(15) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 123.9(15) . . ?
N2 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C8 118.0(16) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C9 C8 C7 116.4(14) . . ?
C9 C8 C12 121.0(15) . . ?
C7 C8 C12 122.5(16) . . ?
C8 C9 C10 121.7(15) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
N2 C10 C9 118.6(15) . . ?
N2 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C12 C11 C3 124.9(16) . . ?
C12 C11 H11 117.6 . . ?
C3 C11 H11 117.6 . . ?
C11 C12 C8 131.7(17) . . ?
C11 C12 H12 114.1 . . ?
C8 C12 H12 114.1 . . ?
C14 C13 C18 116.9(11) . . ?
C14 C13 C22 122.8(12) . . ?
C18 C13 C22 120.0(11) . . ?
C13 C14 C15 121.4(13) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 121.6(12) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 116.7(11) . . ?
C15 C16 C30 123.7(12) . 2_666 ?
C17 C16 C30 119.5(11) . 2_666 ?
C18 C17 C16 122.2(12) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 121.1(12) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O2 C19 O1 124.5(13) . . ?
O2 C19 C21 120.3(12) . . ?
O1 C19 C21 114.8(12) . . ?
O3 C20 O4 125.4(12) . . ?
O3 C20 C24 117.0(11) . 1_455 ?
O4 C20 C24 117.5(11) . 1_455 ?
C26 C21 C22 120.5(12) . . ?
C26 C21 C19 117.9(11) . . ?
C22 C21 C19 121.5(11) . . ?
C23 C22 C21 118.2(11) . . ?
C23 C22 C13 118.5(11) . . ?
C21 C22 C13 123.3(12) . . ?
C22 C23 C24 121.3(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.3(12) . . ?
C25 C24 C20 120.1(11) . 1_655 ?
C23 C24 C20 120.6(11) . 1_655 ?
C24 C25 C26 119.4(11) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.1(12) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O5 C27 O6 124.5(13) . . ?
O5 C27 C29 121.3(11) . . ?
O6 C27 C29 114.2(12) . . ?
O7 C28 O8 127.0(13) . . ?
O7 C28 C32 117.7(11) . 1_556 ?
O8 C28 C32 115.3(11) . 1_556 ?
C30 C29 C34 117.9(12) . . ?
C30 C29 C27 127.1(11) . . ?
C34 C29 C27 115.0(11) . . ?
C31 C30 C29 117.2(11) . . ?
C31 C30 C16 117.4(11) . 2_666 ?
C29 C30 C16 125.4(12) . 2_666 ?
C32 C31 C30 125.9(12) . . ?
C32 C31 H31 117.0 . . ?
C30 C31 H31 117.0 . . ?
C33 C32 C31 115.1(12) . . ?
C33 C32 C28 122.6(11) . 1_554 ?
C31 C32 C28 122.4(11) . 1_554 ?
C34 C33 C32 122.3(12) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C29 121.5(12) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?

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
O4 Mn2 N1 C5 122.0(12) 2_666 . . . ?
O9 Mn2 N1 C5 -155.0(11) . . . . ?
O8 Mn2 N1 C5 31.8(12) 2_666 . . . ?
O9 Mn2 N1 C5 13(4) 2_666 . . . ?
O5 Mn2 N1 C5 -79.7(12) . . . . ?
O4 Mn2 N1 C1 -55.5(11) 2_666 . . . ?
O9 Mn2 N1 C1 27.4(12) . . . . ?
O8 Mn2 N1 C1 -145.7(11) 2_666 . . . ?
O9 Mn2 N1 C1 -164(3) 2_666 . . . ?
O5 Mn2 N1 C1 102.8(11) . . . . ?
O9 Mn1 O1 C19 -117.6(13) . . . . ?
O7 Mn1 O1 C19 -23.9(13) . . . . ?
O3 Mn1 O1 C19 70(2) . . . . ?
O10 Mn1 O1 C19 80.4(12) . . . . ?
O5 Mn1 O1 C19 167.3(12) . . . . ?
O9 Mn1 O3 C20 12.2(13) . . . . ?
O7 Mn1 O3 C20 -81.3(12) . . . . ?
O1 Mn1 O3 C20 -176.3(14) . . . . ?
O10 Mn1 O3 C20 173.6(12) . . . . ?
O5 Mn1 O3 C20 84.1(12) . . . . ?
O4 Mn2 O5 C27 104.9(15) 2_666 . . . ?
O9 Mn2 O5 C27 166.8(14) . . . . ?
O8 Mn2 O5 C27 -25.7(15) 2_666 . . . ?
O9 Mn2 O5 C27 -117.9(14) 2_666 . . . ?
N1 Mn2 O5 C27 55.5(14) . . . . ?
O4 Mn2 O5 Mn1 -53.5(8) 2_666 . . . ?
O9 Mn2 O5 Mn1 8.4(3) . . . . ?
O8 Mn2 O5 Mn1 175.9(3) 2_666 . . . ?
O9 Mn2 O5 Mn1 83.7(3) 2_666 . . . ?
N1 Mn2 O5 Mn1 -102.9(4) . . . . ?
O9 Mn1 O5 C27 -173.8(10) . . . . ?
O7 Mn1 O5 C27 124.6(12) . . . . ?
O3 Mn1 O5 C27 71.8(10) . . . . ?
O1 Mn1 O5 C27 -93.5(10) . . . . ?
O10 Mn1 O5 C27 -8.9(10) . . . . ?
O9 Mn1 O5 Mn2 -8.8(3) . . . . ?
O7 Mn1 O5 Mn2 -70.5(11) . . . . ?
O3 Mn1 O5 Mn2 -123.2(3) . . . . ?
O1 Mn1 O5 Mn2 71.4(3) . . . . ?
O10 Mn1 O5 Mn2 156.1(3) . . . . ?
O9 Mn1 O7 C28 -37.8(12) . . . . ?
O3 Mn1 O7 C28 73.3(11) . . . . ?
O1 Mn1 O7 C28 -121.2(11) . . . . ?
O10 Mn1 O7 C28 152.9(11) . . . . ?
O5 Mn1 O7 C28 21.4(18) . . . . ?
O7 Mn1 O9 Mn2 173.8(4) . . . . ?
O3 Mn1 O9 Mn2 84.6(5) . . . . ?
O1 Mn1 O9 Mn2 -93.2(4) . . . . ?
O10 Mn1 O9 Mn2 -35.7(11) . . . . ?
O5 Mn1 O9 Mn2 9.9(3) . . . . ?
O7 Mn1 O9 Mn2 63.8(4) . . . 2_666 ?
O3 Mn1 O9 Mn2 -25.3(5) . . . 2_666 ?
O1 Mn1 O9 Mn2 156.8(4) . . . 2_666 ?
O10 Mn1 O9 Mn2 -145.6(8) . . . 2_666 ?
O5 Mn1 O9 Mn2 -100.0(4) . . . 2_666 ?
O4 Mn2 O9 Mn1 144.3(4) 2_666 . . . ?
O8 Mn2 O9 Mn1 -140.5(13) 2_666 . . . ?
O9 Mn2 O9 Mn1 -112.2(5) 2_666 . . . ?
O5 Mn2 O9 Mn1 -10.6(4) . . . . ?
N1 Mn2 O9 Mn1 66.4(5) . . . . ?
O4 Mn2 O9 Mn2 -103.5(4) 2_666 . . 2_666 ?
O8 Mn2 O9 Mn2 -28.3(16) 2_666 . . 2_666 ?
O9 Mn2 O9 Mn2 0.0 2_666 . . 2_666 ?
O5 Mn2 O9 Mn2 101.6(4) . . . 2_666 ?
N1 Mn2 O9 Mn2 178.6(4) . . . 2_666 ?
C5 N1 C1 C2 2(2) . . . . ?
Mn2 N1 C1 C2 179.6(12) . . . . ?
N1 C1 C2 C3 -3(3) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C1 C2 C3 C11 -178.3(16) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C11 C3 C4 C5 178.9(16) . . . . ?
C1 N1 C5 C4 -2(2) . . . . ?
Mn2 N1 C5 C4 -179.3(12) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C10 N2 C6 C7 -1(3) . . . . ?
N2 C6 C7 C8 0(3) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C12 -179.3(17) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C12 C8 C9 C10 179.5(16) . . . . ?
C6 N2 C10 C9 1(2) . . . . ?
C8 C9 C10 N2 0(3) . . . . ?
C2 C3 C11 C12 171.0(17) . . . . ?
C4 C3 C11 C12 -12(3) . . . . ?
C3 C11 C12 C8 -175.3(17) . . . . ?
C9 C8 C12 C11 163.0(19) . . . . ?
C7 C8 C12 C11 -16(3) . . . . ?
C18 C13 C14 C15 3(2) . . . . ?
C22 C13 C14 C15 176.3(13) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C14 C15 C16 C30 -175.4(13) . . . 2_666 ?
C15 C16 C17 C18 -1(2) . . . . ?
C30 C16 C17 C18 176.2(13) 2_666 . . . ?
C16 C17 C18 C13 1(2) . . . . ?
C14 C13 C18 C17 -2(2) . . . . ?
C22 C13 C18 C17 -175.7(13) . . . . ?
Mn1 O1 C19 O2 -33(2) . . . . ?
Mn1 O1 C19 C21 153.9(9) . . . . ?
Mn1 O3 C20 O4 -8(2) . . . . ?
Mn1 O3 C20 C24 168.2(8) . . . 1_455 ?
Mn2 O4 C20 O3 25(2) 2_666 . . . ?
Mn2 O4 C20 C24 -151.3(9) 2_666 . . 1_455 ?
O2 C19 C21 C26 -62.8(18) . . . . ?
O1 C19 C21 C26 110.6(14) . . . . ?
O2 C19 C21 C22 119.7(15) . . . . ?
O1 C19 C21 C22 -66.9(17) . . . . ?
C26 C21 C22 C23 -2(2) . . . . ?
C19 C21 C22 C23 175.1(12) . . . . ?
C26 C21 C22 C13 177.1(12) . . . . ?
C19 C21 C22 C13 -5(2) . . . . ?
C14 C13 C22 C23 -41.4(19) . . . . ?
C18 C13 C22 C23 131.8(14) . . . . ?
C14 C13 C22 C21 139.2(14) . . . . ?
C18 C13 C22 C21 -47.6(19) . . . . ?
C21 C22 C23 C24 3.2(19) . . . . ?
C13 C22 C23 C24 -176.3(12) . . . . ?
C22 C23 C24 C25 -4.8(19) . . . . ?
C22 C23 C24 C20 175.4(12) . . . 1_655 ?
C23 C24 C25 C26 5.4(19) . . . . ?
C20 C24 C25 C26 -174.8(11) 1_655 . . . ?
C22 C21 C26 C25 3(2) . . . . ?
C19 C21 C26 C25 -174.5(12) . . . . ?
C24 C25 C26 C21 -5(2) . . . . ?
Mn2 O5 C27 O6 -156.9(11) . . . . ?
Mn1 O5 C27 O6 -2.4(19) . . . . ?
Mn2 O5 C27 C29 23(2) . . . . ?
Mn1 O5 C27 C29 177.2(8) . . . . ?
Mn1 O7 C28 O8 1(2) . . . . ?
Mn1 O7 C28 C32 179.7(8) . . . 1_556 ?
Mn2 O8 C28 O7 4(2) 2_666 . . . ?
Mn2 O8 C28 C32 -174.1(9) 2_666 . . 1_556 ?
O5 C27 C29 C30 53(2) . . . . ?
O6 C27 C29 C30 -127.5(15) . . . . ?
O5 C27 C29 C34 -126.9(14) . . . . ?
O6 C27 C29 C34 52.7(17) . . . . ?
C34 C29 C30 C31 2(2) . . . . ?
C27 C29 C30 C31 -177.9(13) . . . . ?
C34 C29 C30 C16 -179.2(13) . . . 2_666 ?
C27 C29 C30 C16 1(2) . . . 2_666 ?
C29 C30 C31 C32 1(2) . . . . ?
C16 C30 C31 C32 -177.7(13) 2_666 . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C30 C31 C32 C28 178.7(13) . . . 1_554 ?
C31 C32 C33 C34 0(2) . . . . ?
C28 C32 C33 C34 179.0(13) 1_554 . . . ?
C32 C33 C34 C29 3(2) . . . . ?
C30 C29 C34 C33 -4(2) . . . . ?
C27 C29 C34 C33 175.8(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.971
_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/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex14
_database_code_depnum_ccdc_archive 'CCDC 1056876'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H36 N4 Ni O10'
_chemical_formula_weight         767.42

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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.5450(12)
_cell_length_b                   20.0472(18)
_cell_length_c                   12.8501(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3810(10)
_cell_angle_gamma                90.00
_cell_volume                     3488.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2999
_cell_measurement_theta_min      3.004
_cell_measurement_theta_max      23.235

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            17251
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6128
_reflns_number_gt                3788
_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)+(0.0245P)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_number_reflns         6128
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Ni1 Ni 0.74148(3) 0.410147(19) 0.24202(3) 0.02139(13) Uani 1 1 d . . .
N1 N 1.18418(16) 0.29583(12) 0.0075(2) 0.0246(7) Uani 1 1 d . . .
H1 H 1.1410 0.3003 -0.0474 0.030 Uiso 1 1 calc R . .
N2 N 1.27865(16) 0.17014(12) -0.0440(2) 0.0234(6) Uani 1 1 d . . .
N3 N 0.88712(17) 0.39875(12) 0.1898(2) 0.0242(6) Uani 1 1 d . . .
N4 N 0.59383(17) 0.40714(12) 0.2924(2) 0.0239(6) Uani 1 1 d . . .
O1 O 0.68618(13) 0.40285(10) 0.09479(16) 0.0265(5) Uani 1 1 d . . .
O2 O 0.71644(17) 0.49297(11) -0.0012(2) 0.0493(8) Uani 1 1 d . . .
O3 O 0.37631(16) 0.37431(11) -0.37198(18) 0.0458(7) Uani 1 1 d . . .
H3 H 0.3439 0.3551 -0.4177 0.069 Uiso 1 1 calc R . .
O4 O 0.4174(2) 0.27149(13) -0.3308(2) 0.0724(10) Uani 1 1 d . . .
O5 O 0.79785(13) 0.09938(10) -0.10921(16) 0.0235(5) Uani 1 1 d . . .
O6 O 0.79568(17) -0.00421(11) -0.04703(19) 0.0412(7) Uani 1 1 d . . .
O7 O 1.13298(16) 0.09843(12) 0.34237(18) 0.0443(7) Uani 1 1 d . . .
O8 O 1.05895(16) 0.19650(11) 0.34752(18) 0.0382(6) Uani 1 1 d . . .
O9 O 0.73355(14) 0.30325(10) 0.24495(17) 0.0371(6) Uani 1 1 d . . .
H9B H 0.7753 0.2854 0.2869 0.045 Uiso 1 1 d R . .
H9C H 0.7367 0.2857 0.1849 0.045 Uiso 1 1 d R . .
O10 O 0.74119(13) 0.51094(9) 0.25078(16) 0.0274(5) Uani 1 1 d . . .
H10D H 0.7757 0.5269 0.2024 0.033 Uiso 1 1 d R . .
H10E H 0.7667 0.5232 0.3087 0.033 Uiso 1 1 d R . .
C1 C 1.1612(2) 0.23252(15) 0.0618(2) 0.0263(8) Uani 1 1 d . . .
H1A H 1.0932 0.2335 0.0838 0.032 Uiso 1 1 calc R . .
H1B H 1.2034 0.2284 0.1235 0.032 Uiso 1 1 calc R . .
C2 C 1.1764(2) 0.17285(15) -0.0079(3) 0.0271(8) Uani 1 1 d . . .
H2A H 1.1617 0.1323 0.0299 0.032 Uiso 1 1 calc R . .
H2B H 1.1313 0.1755 -0.0676 0.032 Uiso 1 1 calc R . .
C3 C 1.2999(2) 0.23239(15) -0.1003(3) 0.0280(8) Uani 1 1 d . . .
H3A H 1.2566 0.2354 -0.1613 0.034 Uiso 1 1 calc R . .
H3B H 1.3675 0.2312 -0.1237 0.034 Uiso 1 1 calc R . .
C4 C 1.2861(2) 0.29314(15) -0.0338(3) 0.0286(8) Uani 1 1 d . . .
H4A H 1.3337 0.2924 0.0238 0.034 Uiso 1 1 calc R . .
H4B H 1.2982 0.3328 -0.0748 0.034 Uiso 1 1 calc R . .
C5 C 0.9178(2) 0.42581(15) 0.1018(3) 0.0261(8) Uani 1 1 d . . .
H5 H 0.8757 0.4548 0.0657 0.031 Uiso 1 1 calc R . .
C6 C 1.0100(2) 0.41271(15) 0.0616(3) 0.0264(8) Uani 1 1 d . . .
H6 H 1.0289 0.4330 0.0001 0.032 Uiso 1 1 calc R . .
C7 C 1.0737(2) 0.36931(15) 0.1134(3) 0.0243(8) Uani 1 1 d . . .
C8 C 1.0406(2) 0.34122(16) 0.2044(3) 0.0314(9) Uani 1 1 d . . .
H8 H 1.0808 0.3116 0.2416 0.038 Uiso 1 1 calc R . .
C9 C 0.9491(2) 0.35677(16) 0.2403(3) 0.0294(8) Uani 1 1 d . . .
H9 H 0.9289 0.3375 0.3021 0.035 Uiso 1 1 calc R . .
C10 C 1.1759(2) 0.35631(15) 0.0744(3) 0.0283(8) Uani 1 1 d . . .
H10A H 1.1970 0.3949 0.0351 0.034 Uiso 1 1 calc R . .
H10B H 1.2209 0.3515 0.1339 0.034 Uiso 1 1 calc R . .
C11 C 0.5646(2) 0.43001(16) 0.3838(3) 0.0321(9) Uani 1 1 d . . .
H11 H 0.6116 0.4499 0.4277 0.039 Uiso 1 1 calc R . .
C12 C 0.4691(2) 0.42598(16) 0.4174(3) 0.0317(9) Uani 1 1 d . . .
H12 H 0.4531 0.4429 0.4822 0.038 Uiso 1 1 calc R . .
C13 C 0.3968(2) 0.39655(15) 0.3544(3) 0.0248(8) Uani 1 1 d . . .
C14 C 0.4269(2) 0.37330(16) 0.2600(3) 0.0332(9) Uani 1 1 d . . .
H14 H 0.3810 0.3540 0.2142 0.040 Uiso 1 1 calc R . .
C15 C 0.5245(2) 0.37823(16) 0.2322(3) 0.0323(9) Uani 1 1 d . . .
H15 H 0.5427 0.3606 0.1686 0.039 Uiso 1 1 calc R . .
C16 C 0.2910(2) 0.38879(15) 0.3889(3) 0.0279(8) Uani 1 1 d . . .
H16A H 0.2717 0.4285 0.4266 0.034 Uiso 1 1 calc R . .
H16B H 0.2477 0.3847 0.3280 0.034 Uiso 1 1 calc R . .
C17 C 0.6796(2) 0.29190(15) -0.0431(3) 0.0267(8) Uani 1 1 d . . .
C18 C 0.7815(2) 0.29909(16) -0.0480(3) 0.0295(8) Uani 1 1 d . . .
H18 H 0.8077 0.3359 -0.0816 0.035 Uiso 1 1 calc R . .
C19 C 0.8444(2) 0.25207(15) -0.0035(3) 0.0285(9) Uani 1 1 d . . .
H19 H 0.9123 0.2579 -0.0070 0.034 Uiso 1 1 calc R . .
C20 C 0.8072(2) 0.19633(15) 0.0463(2) 0.0247(8) Uani 1 1 d . . .
C21 C 0.7050(2) 0.18956(16) 0.0522(3) 0.0298(9) Uani 1 1 d . . .
H21 H 0.6787 0.1531 0.0867 0.036 Uiso 1 1 calc R . .
C22 C 0.6423(2) 0.23668(16) 0.0072(3) 0.0303(9) Uani 1 1 d . . .
H22 H 0.5743 0.2311 0.0109 0.036 Uiso 1 1 calc R . .
C23 C 0.6773(2) 0.43830(17) 0.0147(3) 0.0257(8) Uani 1 1 d . . .
C24 C 0.4233(2) 0.33028(19) -0.3144(3) 0.0313(9) Uani 1 1 d . . .
C25 C 0.6115(2) 0.40863(16) -0.0715(2) 0.0253(8) Uani 1 1 d . . .
C26 C 0.6109(2) 0.34056(15) -0.0953(2) 0.0242(8) Uani 1 1 d . . .
C27 C 0.5479(2) 0.31685(16) -0.1733(2) 0.0283(8) Uani 1 1 d . . .
H27 H 0.5480 0.2716 -0.1893 0.034 Uiso 1 1 calc R . .
C28 C 0.4843(2) 0.35934(16) -0.2281(3) 0.0269(8) Uani 1 1 d . . .
C29 C 0.4832(2) 0.42647(17) -0.2033(3) 0.0341(9) Uani 1 1 d . . .
H29 H 0.4399 0.4552 -0.2382 0.041 Uiso 1 1 calc R . .
C30 C 0.5467(2) 0.45067(16) -0.1263(3) 0.0342(9) Uani 1 1 d . . .
H30 H 0.5462 0.4960 -0.1107 0.041 Uiso 1 1 calc R . .
C31 C 0.8172(2) 0.05628(16) -0.0404(3) 0.0235(8) Uani 1 1 d . . .
C32 C 1.0701(2) 0.13823(18) 0.3096(3) 0.0290(8) Uani 1 1 d . . .
C33 C 0.8755(2) 0.07912(14) 0.0551(2) 0.0202(7) Uani 1 1 d . . .
C34 C 0.8739(2) 0.14447(15) 0.0917(2) 0.0230(8) Uani 1 1 d . . .
C35 C 0.9359(2) 0.16252(15) 0.1754(2) 0.0252(8) Uani 1 1 d . . .
H35 H 0.9342 0.2061 0.2002 0.030 Uiso 1 1 calc R . .
C36 C 1.0000(2) 0.11714(15) 0.2224(2) 0.0231(8) Uani 1 1 d . . .
C37 C 0.9992(2) 0.05223(16) 0.1869(3) 0.0287(8) Uani 1 1 d . . .
H37 H 1.0409 0.0209 0.2183 0.034 Uiso 1 1 calc R . .
C38 C 0.9373(2) 0.03331(15) 0.1054(3) 0.0274(8) Uani 1 1 d . . .
H38 H 0.9369 -0.0109 0.0836 0.033 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
Ni1 O1 2.023(2) . ?
Ni1 O10 2.0237(19) . ?
Ni1 O5 2.0503(19) 4_566 ?
Ni1 N3 2.111(2) . ?
Ni1 N4 2.118(2) . ?
Ni1 O9 2.146(2) . ?
N1 C1 1.485(4) . ?
N1 C4 1.492(4) . ?
N1 C10 1.492(4) . ?
N1 H1 0.9100 . ?
N2 C2 1.472(3) . ?
N2 C3 1.474(4) . ?
N2 C16 1.474(4) 4_665 ?
N3 C5 1.329(4) . ?
N3 C9 1.344(3) . ?
N4 C11 1.331(4) . ?
N4 C15 1.334(3) . ?
O1 C23 1.254(3) . ?
O2 C23 1.237(4) . ?
O3 C24 1.307(3) . ?
O3 H3 0.8200 . ?
O4 C24 1.199(4) . ?
O5 C31 1.259(3) . ?
O5 Ni1 2.0503(19) 4_565 ?
O6 C31 1.250(3) . ?
O7 C32 1.234(3) . ?
O8 C32 1.276(4) . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8499 . ?
O10 H10D 0.8499 . ?
O10 H10E 0.8500 . ?
C1 C2 1.512(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.502(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(4) . ?
C7 C10 1.506(4) . ?
C8 C9 1.369(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(4) . ?
C13 C16 1.519(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N2 1.474(4) 4_466 ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.383(4) . ?
C17 C18 1.391(4) . ?
C17 C26 1.496(4) . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(4) . ?
C20 C34 1.488(4) . ?
C21 C22 1.387(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C25 1.526(4) . ?
C24 C28 1.486(4) . ?
C25 C30 1.395(4) . ?
C25 C26 1.399(4) . ?
C26 C27 1.385(4) . ?
C27 C28 1.391(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(4) . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C33 1.515(4) . ?
C32 C36 1.511(4) . ?
C33 C38 1.391(4) . ?
C33 C34 1.392(4) . ?
C34 C35 1.396(4) . ?
C35 C36 1.386(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(4) . ?
C37 C38 1.379(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

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 Ni1 O10 97.07(8) . . ?
O1 Ni1 O5 170.51(8) . 4_566 ?
O10 Ni1 O5 92.43(8) . 4_566 ?
O1 Ni1 N3 91.29(9) . . ?
O10 Ni1 N3 97.40(9) . . ?
O5 Ni1 N3 87.51(9) 4_566 . ?
O1 Ni1 N4 87.28(9) . . ?
O10 Ni1 N4 90.48(9) . . ?
O5 Ni1 N4 92.62(9) 4_566 . ?
N3 Ni1 N4 172.11(9) . . ?
O1 Ni1 O9 85.80(8) . . ?
O10 Ni1 O9 174.79(9) . . ?
O5 Ni1 O9 84.73(8) 4_566 . ?
N3 Ni1 O9 86.85(9) . . ?
N4 Ni1 O9 85.30(9) . . ?
C1 N1 C4 110.0(2) . . ?
C1 N1 C10 113.8(3) . . ?
C4 N1 C10 108.5(2) . . ?
C1 N1 H1 108.1 . . ?
C4 N1 H1 108.1 . . ?
C10 N1 H1 108.1 . . ?
C2 N2 C3 108.6(2) . . ?
C2 N2 C16 109.5(2) . 4_665 ?
C3 N2 C16 111.4(2) . 4_665 ?
C5 N3 C9 117.5(3) . . ?
C5 N3 Ni1 122.7(2) . . ?
C9 N3 Ni1 119.4(2) . . ?
C11 N4 C15 116.1(3) . . ?
C11 N4 Ni1 124.3(2) . . ?
C15 N4 Ni1 119.5(2) . . ?
C23 O1 Ni1 138.8(2) . . ?
C24 O3 H3 109.5 . . ?
C31 O5 Ni1 131.1(2) . 4_565 ?
Ni1 O9 H9B 113.4 . . ?
Ni1 O9 H9C 113.1 . . ?
H9B O9 H9C 110.8 . . ?
Ni1 O10 H10D 109.5 . . ?
Ni1 O10 H10E 109.7 . . ?
H10D O10 H10E 108.3 . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 111.0(2) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 C4 112.3(3) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C3 111.1(2) . . ?
N1 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C6 122.8(3) . . ?
N3 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 116.8(3) . . ?
C8 C7 C10 122.0(3) . . ?
C6 C7 C10 121.1(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N3 C9 C8 122.7(3) . . ?
N3 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N1 C10 C7 114.5(2) . . ?
N1 C10 H10A 108.6 . . ?
C7 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C7 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N4 C11 C12 124.0(3) . . ?
N4 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 116.2(3) . . ?
C14 C13 C16 121.8(3) . . ?
C12 C13 C16 122.1(3) . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N4 C15 C14 123.1(3) . . ?
N4 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C16 C13 112.0(2) 4_466 . ?
N2 C16 H16A 109.2 4_466 . ?
C13 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 4_466 . ?
C13 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 C26 120.1(3) . . ?
C18 C17 C26 121.3(3) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 118.4(3) . . ?
C19 C20 C34 121.3(3) . . ?
C21 C20 C34 120.3(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C17 C22 C21 120.9(3) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O2 C23 O1 127.2(3) . . ?
O2 C23 C25 118.1(3) . . ?
O1 C23 C25 114.7(3) . . ?
O4 C24 O3 122.4(3) . . ?
O4 C24 C28 123.3(3) . . ?
O3 C24 C28 114.3(3) . . ?
C30 C25 C26 118.6(3) . . ?
C30 C25 C23 118.7(3) . . ?
C26 C25 C23 122.7(3) . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 C17 117.8(3) . . ?
C25 C26 C17 122.5(3) . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 C24 123.0(3) . . ?
C27 C28 C24 117.7(3) . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
O6 C31 O5 125.0(3) . . ?
O6 C31 C33 117.7(3) . . ?
O5 C31 C33 117.2(3) . . ?
O7 C32 O8 123.3(3) . . ?
O7 C32 C36 119.2(3) . . ?
O8 C32 C36 117.5(3) . . ?
C38 C33 C34 118.6(3) . . ?
C38 C33 C31 118.2(3) . . ?
C34 C33 C31 123.1(3) . . ?
C33 C34 C35 119.3(3) . . ?
C33 C34 C20 122.6(3) . . ?
C35 C34 C20 118.0(3) . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C37 C36 C35 118.4(3) . . ?
C37 C36 C32 120.6(3) . . ?
C35 C36 C32 121.0(3) . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 121.3(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?

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 Ni1 N3 C5 38.2(2) . . . . ?
O10 Ni1 N3 C5 -59.1(2) . . . . ?
O5 Ni1 N3 C5 -151.2(2) 4_566 . . . ?
N4 Ni1 N3 C5 117.7(7) . . . . ?
O9 Ni1 N3 C5 123.9(2) . . . . ?
O1 Ni1 N3 C9 -134.3(2) . . . . ?
O10 Ni1 N3 C9 128.4(2) . . . . ?
O5 Ni1 N3 C9 36.3(2) 4_566 . . . ?
N4 Ni1 N3 C9 -54.8(8) . . . . ?
O9 Ni1 N3 C9 -48.5(2) . . . . ?
O1 Ni1 N4 C11 -158.2(3) . . . . ?
O10 Ni1 N4 C11 -61.1(3) . . . . ?
O5 Ni1 N4 C11 31.3(3) 4_566 . . . ?
N3 Ni1 N4 C11 122.1(7) . . . . ?
O9 Ni1 N4 C11 115.8(3) . . . . ?
O1 Ni1 N4 C15 24.8(2) . . . . ?
O10 Ni1 N4 C15 121.9(2) . . . . ?
O5 Ni1 N4 C15 -145.7(2) 4_566 . . . ?
N3 Ni1 N4 C15 -54.9(8) . . . . ?
O9 Ni1 N4 C15 -61.2(2) . . . . ?
O10 Ni1 O1 C23 20.3(3) . . . . ?
O5 Ni1 O1 C23 -159.9(4) 4_566 . . . ?
N3 Ni1 O1 C23 -77.3(3) . . . . ?
N4 Ni1 O1 C23 110.4(3) . . . . ?
O9 Ni1 O1 C23 -164.1(3) . . . . ?
C4 N1 C1 C2 -54.8(3) . . . . ?
C10 N1 C1 C2 -176.8(2) . . . . ?
C3 N2 C2 C1 -58.5(3) . . . . ?
C16 N2 C2 C1 179.6(2) 4_665 . . . ?
N1 C1 C2 N2 58.4(3) . . . . ?
C2 N2 C3 C4 58.3(3) . . . . ?
C16 N2 C3 C4 179.0(2) 4_665 . . . ?
C1 N1 C4 C3 53.7(3) . . . . ?
C10 N1 C4 C3 178.8(2) . . . . ?
N2 C3 C4 N1 -56.7(3) . . . . ?
C9 N3 C5 C6 -0.4(4) . . . . ?
Ni1 N3 C5 C6 -173.0(2) . . . . ?
N3 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C5 C6 C7 C10 -177.3(3) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C10 C7 C8 C9 176.7(3) . . . . ?
C5 N3 C9 C8 -0.2(4) . . . . ?
Ni1 N3 C9 C8 172.6(2) . . . . ?
C7 C8 C9 N3 0.6(5) . . . . ?
C1 N1 C10 C7 -62.8(3) . . . . ?
C4 N1 C10 C7 174.4(3) . . . . ?
C8 C7 C10 N1 87.5(4) . . . . ?
C6 C7 C10 N1 -95.4(3) . . . . ?
C15 N4 C11 C12 -0.7(5) . . . . ?
Ni1 N4 C11 C12 -177.8(2) . . . . ?
N4 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C11 C12 C13 C16 178.0(3) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C16 C13 C14 C15 -177.1(3) . . . . ?
C11 N4 C15 C14 1.8(5) . . . . ?
Ni1 N4 C15 C14 179.0(3) . . . . ?
C13 C14 C15 N4 -2.2(5) . . . . ?
C14 C13 C16 N2 96.4(4) . . . 4_466 ?
C12 C13 C16 N2 -81.9(4) . . . 4_466 ?
C22 C17 C18 C19 -0.1(5) . . . . ?
C26 C17 C18 C19 -177.0(3) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -1.3(5) . . . . ?
C18 C19 C20 C34 178.2(3) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C34 C20 C21 C22 -178.0(3) . . . . ?
C18 C17 C22 C21 0.3(5) . . . . ?
C26 C17 C22 C21 177.2(3) . . . . ?
C20 C21 C22 C17 -1.0(5) . . . . ?
Ni1 O1 C23 O2 10.9(6) . . . . ?
Ni1 O1 C23 C25 -170.1(2) . . . . ?
O2 C23 C25 C30 -41.7(4) . . . . ?
O1 C23 C25 C30 139.1(3) . . . . ?
O2 C23 C25 C26 140.7(3) . . . . ?
O1 C23 C25 C26 -38.4(4) . . . . ?
C30 C25 C26 C27 1.2(5) . . . . ?
C23 C25 C26 C27 178.7(3) . . . . ?
C30 C25 C26 C17 178.2(3) . . . . ?
C23 C25 C26 C17 -4.3(5) . . . . ?
C22 C17 C26 C27 -58.8(4) . . . . ?
C18 C17 C26 C27 118.0(4) . . . . ?
C22 C17 C26 C25 124.2(4) . . . . ?
C18 C17 C26 C25 -59.0(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C17 C26 C27 C28 -177.7(3) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C26 C27 C28 C24 176.7(3) . . . . ?
O4 C24 C28 C29 -173.4(4) . . . . ?
O3 C24 C28 C29 6.9(5) . . . . ?
O4 C24 C28 C27 9.2(5) . . . . ?
O3 C24 C28 C27 -170.5(3) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C24 C28 C29 C30 -175.8(3) . . . . ?
C28 C29 C30 C25 -0.9(5) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
C23 C25 C30 C29 -178.1(3) . . . . ?
Ni1 O5 C31 O6 -7.5(5) 4_565 . . . ?
Ni1 O5 C31 C33 169.30(18) 4_565 . . . ?
O6 C31 C33 C38 27.5(4) . . . . ?
O5 C31 C33 C38 -149.5(3) . . . . ?
O6 C31 C33 C34 -155.9(3) . . . . ?
O5 C31 C33 C34 27.1(4) . . . . ?
C38 C33 C34 C35 1.7(5) . . . . ?
C31 C33 C34 C35 -174.9(3) . . . . ?
C38 C33 C34 C20 -177.2(3) . . . . ?
C31 C33 C34 C20 6.2(5) . . . . ?
C19 C20 C34 C33 -115.8(4) . . . . ?
C21 C20 C34 C33 63.7(4) . . . . ?
C19 C20 C34 C35 65.2(4) . . . . ?
C21 C20 C34 C35 -115.2(3) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C20 C34 C35 C36 179.7(3) . . . . ?
C34 C35 C36 C37 -2.2(5) . . . . ?
C34 C35 C36 C32 177.1(3) . . . . ?
O7 C32 C36 C37 6.7(5) . . . . ?
O8 C32 C36 C37 -171.5(3) . . . . ?
O7 C32 C36 C35 -172.6(3) . . . . ?
O8 C32 C36 C35 9.2(5) . . . . ?
C35 C36 C37 C38 1.1(5) . . . . ?
C32 C36 C37 C38 -178.2(3) . . . . ?
C36 C37 C38 C33 1.4(5) . . . . ?
C34 C33 C38 C37 -2.8(5) . . . . ?
C31 C33 C38 C37 174.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.070
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex15
_database_code_depnum_ccdc_archive 'CCDC 1056877'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 Co2 N4 O13'
_chemical_formula_weight         878.60

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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                   12.3610(11)
_cell_length_b                   12.7309(12)
_cell_length_c                   12.7571(14)
_cell_angle_alpha                83.027(2)
_cell_angle_beta                 82.9210(10)
_cell_angle_gamma                70.9820(10)
_cell_volume                     1876.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2117
_cell_measurement_theta_min      3.228
_cell_measurement_theta_max      26.215

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            6523
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6523
_reflns_number_gt                4232
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1980P)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_number_reflns         6523
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.1307
_refine_ls_wR_factor_ref         0.3708
_refine_ls_wR_factor_gt          0.3409
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_restrained_S_all      1.256
_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
Co1 Co 0.39779(12) 0.37193(13) 0.16781(11) 0.0277(5) Uani 1 1 d . . .
Co2 Co 0.10536(12) 0.61072(13) 0.17025(11) 0.0274(5) Uani 1 1 d . . .
N1 N 0.5550(8) 0.2502(9) 0.2301(8) 0.037(2) Uani 1 1 d . . .
N2 N 0.9410(9) 0.0620(10) 0.4088(9) 0.047(3) Uani 1 1 d . . .
N3 N -0.0452(8) 0.6760(9) 0.2764(8) 0.034(2) Uani 1 1 d . . .
N4 N -0.3821(8) 0.9238(9) 0.4992(8) 0.036(2) Uani 1 1 d . . .
O1 O 0.2948(7) 0.5189(8) 0.8649(7) 0.044(2) Uani 1 1 d . . .
O2 O 0.1077(7) 0.5656(10) 0.8459(7) 0.056(3) Uani 1 1 d . . .
O3 O 0.3293(7) 0.4202(7) 0.3173(6) 0.0358(19) Uani 1 1 d . . .
O4 O 0.2061(7) 0.5971(7) 0.2945(6) 0.0343(19) Uani 1 1 d . . .
O5 O 0.3145(7) -0.2874(7) 0.0735(7) 0.038(2) Uani 1 1 d . . .
H5 H 0.3016 -0.3466 0.0733 0.057 Uiso 1 1 calc R . .
O6 O 0.1256(6) -0.2296(7) 0.1308(7) 0.037(2) Uani 1 1 d . . .
O7 O 0.3094(9) 0.2569(7) 0.1667(6) 0.046(2) Uani 1 1 d . . .
O8 O 0.2122(8) 0.3122(8) 0.0254(9) 0.055(3) Uani 1 1 d . . .
O9 O 0.2662(6) 0.5184(7) 0.0822(6) 0.0319(18) Uani 1 1 d . . .
H9A H 0.2796 0.5368 0.0168 0.038 Uiso 1 1 d R . .
O10 O 0.4669(7) 0.3309(8) 0.0152(7) 0.046(2) Uani 1 1 d . . .
H10B H 0.5390 0.3190 0.0085 0.055 Uiso 1 1 d R . .
H10C H 0.4361 0.3827 -0.0309 0.055 Uiso 1 1 d R . .
O11 O 0.4837(8) 0.4921(8) 0.1636(9) 0.053(3) Uani 1 1 d . . .
H11B H 0.4536 0.5504 0.1237 0.064 Uiso 1 1 d R . .
H11C H 0.5549 0.4657 0.1444 0.064 Uiso 1 1 d R . .
O12 O 0.0871(7) 0.4507(7) 0.2228(7) 0.042(2) Uani 1 1 d . . .
H12B H 0.1278 0.4052 0.1788 0.051 Uiso 1 1 d R . .
H12C H 0.0175 0.4557 0.2189 0.051 Uiso 1 1 d R . .
O13 O 0.0154(7) 0.6265(8) 0.0409(6) 0.044(2) Uani 1 1 d . . .
H13B H -0.0523 0.6235 0.0574 0.053 Uiso 1 1 d R . .
H13C H 0.0509 0.5812 -0.0051 0.053 Uiso 1 1 d R . .
C1 C 0.4143(10) 0.3515(10) 0.6986(9) 0.033(3) Uani 1 1 d . . .
C2 C 0.5303(10) 0.3295(11) 0.6637(10) 0.035(3) Uani 1 1 d . . .
H2 H 0.5524 0.3732 0.6067 0.042 Uiso 1 1 calc R . .
C3 C 0.6139(10) 0.2417(10) 0.7140(9) 0.033(3) Uani 1 1 d . . .
H3 H 0.6910 0.2295 0.6909 0.040 Uiso 1 1 calc R . .
C4 C 0.5842(9) 0.1718(10) 0.7981(9) 0.032(3) Uani 1 1 d . . .
C5 C 0.4672(9) 0.1920(10) 0.8288(9) 0.031(3) Uani 1 1 d . . .
H5A H 0.4447 0.1444 0.8817 0.038 Uiso 1 1 calc R . .
C6 C 0.3824(9) 0.2821(11) 0.7820(10) 0.035(3) Uani 1 1 d . . .
H6 H 0.3054 0.2957 0.8063 0.042 Uiso 1 1 calc R . .
C7 C 0.2097(10) 0.5391(11) 0.8100(9) 0.036(3) Uani 1 1 d . . .
C8 C 0.2677(9) 0.5127(10) 0.3488(10) 0.033(3) Uani 1 1 d . . .
C9 C 0.2327(9) 0.5264(10) 0.6901(9) 0.028(2) Uani 1 1 d . . .
C10 C 0.3271(9) 0.4444(10) 0.6424(8) 0.030(3) Uani 1 1 d . . .
C11 C 0.3360(9) 0.4444(9) 0.5322(8) 0.026(2) Uani 1 1 d . . .
H11 H 0.3953 0.3886 0.5003 0.031 Uiso 1 1 calc R . .
C12 C 0.2596(9) 0.5251(10) 0.4665(8) 0.028(2) Uani 1 1 d . . .
C13 C 0.1702(10) 0.6119(10) 0.5157(9) 0.034(3) Uani 1 1 d . . .
H13 H 0.1218 0.6691 0.4746 0.041 Uiso 1 1 calc R . .
C14 C 0.1560(9) 0.6103(10) 0.6264(9) 0.032(3) Uani 1 1 d . . .
H14 H 0.0957 0.6649 0.6586 0.038 Uiso 1 1 calc R . .
C15 C 0.2217(10) -0.2123(9) 0.1055(9) 0.031(3) Uani 1 1 d . . .
C16 C 0.2553(10) 0.2406(10) 0.0960(9) 0.031(3) Uani 1 1 d . . .
C17 C 0.2303(10) -0.0965(10) 0.1105(9) 0.031(3) Uani 1 1 d . . .
C18 C 0.3236(9) -0.0795(9) 0.1482(9) 0.029(2) Uani 1 1 d . . .
C19 C 0.3296(10) 0.0309(10) 0.1431(9) 0.032(3) Uani 1 1 d . . .
H19 H 0.3915 0.0422 0.1694 0.038 Uiso 1 1 calc R . .
C20 C 0.2446(10) 0.1231(9) 0.0997(9) 0.030(3) Uani 1 1 d . . .
C21 C 0.1511(10) 0.1049(10) 0.0628(9) 0.033(3) Uani 1 1 d . . .
H21 H 0.0939 0.1652 0.0340 0.039 Uiso 1 1 calc R . .
C22 C 0.1415(10) -0.0026(10) 0.0683(10) 0.034(3) Uani 1 1 d . . .
H22 H 0.0778 -0.0129 0.0447 0.041 Uiso 1 1 calc R . .
C23 C 0.6214(11) 0.1640(11) 0.1758(10) 0.040(3) Uani 1 1 d . . .
H23 H 0.5906 0.1439 0.1214 0.048 Uiso 1 1 calc R . .
C24 C 0.7315(11) 0.1045(11) 0.1966(10) 0.043(3) Uani 1 1 d . . .
H24 H 0.7751 0.0493 0.1533 0.052 Uiso 1 1 calc R . .
C25 C 0.7801(10) 0.1259(10) 0.2832(10) 0.036(3) Uani 1 1 d . . .
C26 C 0.7079(11) 0.2084(12) 0.3450(10) 0.046(3) Uani 1 1 d . . .
H26 H 0.7325 0.2221 0.4065 0.055 Uiso 1 1 calc R . .
C27 C 0.6003(10) 0.2699(11) 0.3157(10) 0.040(3) Uani 1 1 d . . .
H27 H 0.5562 0.3278 0.3559 0.048 Uiso 1 1 calc R . .
C28 C 0.9057(11) 0.0678(13) 0.2979(11) 0.051(4) Uani 1 1 d . . .
H28A H 0.9505 0.1058 0.2494 0.061 Uiso 1 1 calc R . .
H28B H 0.9258 -0.0077 0.2777 0.061 Uiso 1 1 calc R . .
C29 C 0.8970(10) -0.0167(13) 0.4752(11) 0.046(3) Uani 1 1 d . . .
H29A H 0.9276 -0.0891 0.4471 0.055 Uiso 1 1 calc R . .
H29B H 0.8140 0.0071 0.4760 0.055 Uiso 1 1 calc R . .
C30 C 1.0673(11) 0.0260(16) 0.4061(12) 0.061(4) Uani 1 1 d . . .
H30A H 1.0968 0.0796 0.3613 0.073 Uiso 1 1 calc R . .
H30B H 1.0999 -0.0458 0.3770 0.073 Uiso 1 1 calc R . .
C31 C -0.1234(9) 0.7754(10) 0.2564(12) 0.040(3) Uani 1 1 d . . .
H31 H -0.1215 0.8132 0.1894 0.048 Uiso 1 1 calc R . .
C32 C -0.2127(10) 0.8256(10) 0.3401(10) 0.039(3) Uani 1 1 d . . .
H32 H -0.2696 0.8929 0.3254 0.047 Uiso 1 1 calc R . .
C33 C -0.2103(10) 0.7722(10) 0.4380(9) 0.033(3) Uani 1 1 d . . .
C34 C -0.1259(9) 0.6672(10) 0.4586(10) 0.034(3) Uani 1 1 d . . .
H34 H -0.1229 0.6284 0.5254 0.041 Uiso 1 1 calc R . .
C35 C -0.0495(10) 0.6261(11) 0.3752(9) 0.037(3) Uani 1 1 d . . .
H35 H 0.0051 0.5568 0.3880 0.045 Uiso 1 1 calc R . .
C36 C -0.2950(10) 0.8234(12) 0.5327(10) 0.045(3) Uani 1 1 d . . .
H36A H -0.3311 0.7695 0.5669 0.054 Uiso 1 1 calc R . .
H36B H -0.2526 0.8398 0.5843 0.054 Uiso 1 1 calc R . .
C37 C -0.4756(10) 0.8978(11) 0.4530(10) 0.040(3) Uani 1 1 d . . .
H37A H -0.5124 0.8566 0.5066 0.048 Uiso 1 1 calc R . .
H37B H -0.4425 0.8514 0.3948 0.048 Uiso 1 1 calc R . .
C38 C -0.4337(10) 0.9932(11) 0.5877(10) 0.037(3) Uani 1 1 d . . .
H38A H -0.3744 1.0111 0.6182 0.045 Uiso 1 1 calc R . .
H38B H -0.4699 0.9527 0.6424 0.045 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
Co1 O3 2.068(8) . ?
Co1 O10 2.084(9) . ?
Co1 O7 2.095(9) . ?
Co1 O11 2.121(9) . ?
Co1 N1 2.221(10) . ?
Co1 O9 2.298(8) . ?
Co2 O13 2.056(8) . ?
Co2 O4 2.091(8) . ?
Co2 O6 2.122(8) 1_565 ?
Co2 O12 2.140(9) . ?
Co2 N3 2.153(9) . ?
Co2 O9 2.201(7) . ?
N1 C23 1.347(16) . ?
N1 C27 1.370(16) . ?
N2 C29 1.433(18) . ?
N2 C30 1.474(16) . ?
N2 C28 1.517(18) . ?
N3 C31 1.336(15) . ?
N3 C35 1.344(15) . ?
N4 C36 1.435(16) . ?
N4 C38 1.470(16) . ?
N4 C37 1.502(16) . ?
O1 C7 1.275(14) . ?
O2 C7 1.237(14) . ?
O3 C8 1.258(14) . ?
O4 C8 1.277(14) . ?
O5 C15 1.289(13) . ?
O5 H5 0.8200 . ?
O6 C15 1.273(14) . ?
O6 Co2 2.122(8) 1_545 ?
O7 C16 1.261(14) . ?
O8 C16 1.236(15) . ?
O9 H9A 0.8500 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8500 . ?
O11 H11B 0.8500 . ?
O11 H11C 0.8500 . ?
O12 H12B 0.8501 . ?
O12 H12C 0.8500 . ?
O13 H13B 0.8500 . ?
O13 H13C 0.8499 . ?
C1 C2 1.395(16) . ?
C1 C6 1.400(17) . ?
C1 C10 1.494(16) . ?
C2 C3 1.402(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(15) . ?
C4 C18 1.508(16) 2_656 ?
C5 C6 1.405(16) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.539(16) . ?
C8 C12 1.516(16) . ?
C9 C10 1.417(16) . ?
C9 C14 1.420(16) . ?
C10 C11 1.396(15) . ?
C11 C12 1.415(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.428(15) . ?
C13 C14 1.399(16) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C17 1.522(16) . ?
C16 C20 1.539(16) . ?
C17 C18 1.390(16) . ?
C17 C22 1.434(16) . ?
C18 C19 1.424(16) . ?
C18 C4 1.508(16) 2_656 ?
C19 C20 1.403(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(16) . ?
C21 C22 1.404(16) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.366(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.413(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(18) . ?
C25 C28 1.511(16) . ?
C26 C27 1.376(17) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.61(2) 2_756 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C29 1.61(2) 2_756 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.477(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.347(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.421(17) . ?
C33 C36 1.554(16) . ?
C34 C35 1.365(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.551(17) 2_476 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C37 1.551(17) 2_476 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
O3 Co1 O10 177.3(4) . . ?
O3 Co1 O7 95.5(3) . . ?
O10 Co1 O7 86.8(4) . . ?
O3 Co1 O11 85.6(4) . . ?
O10 Co1 O11 92.1(4) . . ?
O7 Co1 O11 177.7(4) . . ?
O3 Co1 N1 92.4(3) . . ?
O10 Co1 N1 88.9(4) . . ?
O7 Co1 N1 96.0(4) . . ?
O11 Co1 N1 86.0(4) . . ?
O3 Co1 O9 93.8(3) . . ?
O10 Co1 O9 84.5(3) . . ?
O7 Co1 O9 95.8(3) . . ?
O11 Co1 O9 82.1(3) . . ?
N1 Co1 O9 166.1(3) . . ?
O13 Co2 O4 176.0(3) . . ?
O13 Co2 O6 92.1(4) . 1_565 ?
O4 Co2 O6 85.5(3) . 1_565 ?
O13 Co2 O12 92.1(4) . . ?
O4 Co2 O12 90.3(3) . . ?
O6 Co2 O12 175.4(3) 1_565 . ?
O13 Co2 N3 94.7(4) . . ?
O4 Co2 N3 88.7(3) . . ?
O6 Co2 N3 92.3(4) 1_565 . ?
O12 Co2 N3 85.6(4) . . ?
O13 Co2 O9 91.0(3) . . ?
O4 Co2 O9 86.0(3) . . ?
O6 Co2 O9 95.8(3) 1_565 . ?
O12 Co2 O9 85.9(3) . . ?
N3 Co2 O9 169.9(3) . . ?
C23 N1 C27 116.1(10) . . ?
C23 N1 Co1 121.7(8) . . ?
C27 N1 Co1 121.2(8) . . ?
C29 N2 C30 110.1(11) . . ?
C29 N2 C28 108.1(11) . . ?
C30 N2 C28 109.8(11) . . ?
C31 N3 C35 117.6(11) . . ?
C31 N3 Co2 122.7(9) . . ?
C35 N3 Co2 118.3(8) . . ?
C36 N4 C38 111.5(10) . . ?
C36 N4 C37 111.0(11) . . ?
C38 N4 C37 108.7(9) . . ?
C8 O3 Co1 131.9(8) . . ?
C8 O4 Co2 132.0(8) . . ?
C15 O5 H5 109.5 . . ?
C15 O6 Co2 124.6(7) . 1_545 ?
C16 O7 Co1 130.7(8) . . ?
Co2 O9 Co1 119.8(3) . . ?
Co2 O9 H9A 120.1 . . ?
Co1 O9 H9A 120.1 . . ?
Co1 O10 H10B 110.8 . . ?
Co1 O10 H10C 111.0 . . ?
H10B O10 H10C 109.1 . . ?
Co1 O11 H11B 112.0 . . ?
Co1 O11 H11C 111.9 . . ?
H11B O11 H11C 109.8 . . ?
Co2 O12 H12B 107.6 . . ?
Co2 O12 H12C 107.5 . . ?
H12B O12 H12C 107.1 . . ?
Co2 O13 H13B 113.3 . . ?
Co2 O13 H13C 113.4 . . ?
H13B O13 H13C 110.8 . . ?
C2 C1 C6 119.0(11) . . ?
C2 C1 C10 119.1(11) . . ?
C6 C1 C10 121.8(10) . . ?
C1 C2 C3 120.3(11) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 121.7(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.1(10) . . ?
C5 C4 C18 122.6(11) . 2_656 ?
C3 C4 C18 120.3(10) . 2_656 ?
C4 C5 C6 121.9(11) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 C5 119.8(10) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O2 C7 O1 125.1(11) . . ?
O2 C7 C9 116.0(10) . . ?
O1 C7 C9 118.9(10) . . ?
O3 C8 O4 128.0(11) . . ?
O3 C8 C12 117.0(10) . . ?
O4 C8 C12 115.0(10) . . ?
C10 C9 C14 120.4(10) . . ?
C10 C9 C7 124.6(10) . . ?
C14 C9 C7 114.8(10) . . ?
C11 C10 C9 117.5(9) . . ?
C11 C10 C1 115.8(9) . . ?
C9 C10 C1 126.5(10) . . ?
C10 C11 C12 123.4(10) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C11 C12 C13 118.0(9) . . ?
C11 C12 C8 120.1(10) . . ?
C13 C12 C8 121.7(10) . . ?
C14 C13 C12 119.5(10) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 120.9(10) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
O6 C15 O5 124.0(10) . . ?
O6 C15 C17 119.6(10) . . ?
O5 C15 C17 116.4(10) . . ?
O8 C16 O7 124.0(11) . . ?
O8 C16 C20 119.5(10) . . ?
O7 C16 C20 116.5(11) . . ?
C18 C17 C22 119.4(11) . . ?
C18 C17 C15 122.5(10) . . ?
C22 C17 C15 118.0(10) . . ?
C17 C18 C19 119.2(10) . . ?
C17 C18 C4 123.0(10) . 2_656 ?
C19 C18 C4 117.6(10) . 2_656 ?
C20 C19 C18 121.8(11) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 118.3(11) . . ?
C21 C20 C16 121.9(10) . . ?
C19 C20 C16 119.7(10) . . ?
C20 C21 C22 121.3(10) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.9(11) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
N1 C23 C24 123.4(12) . . ?
N1 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 120.9(12) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 115.6(11) . . ?
C26 C25 C28 124.3(11) . . ?
C24 C25 C28 119.9(12) . . ?
C27 C26 C25 120.4(12) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C26 123.3(12) . . ?
N1 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C25 C28 N2 116.1(11) . . ?
C25 C28 H28A 108.3 . . ?
N2 C28 H28A 108.3 . . ?
C25 C28 H28B 108.3 . . ?
N2 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
N2 C29 C30 110.0(12) . 2_756 ?
N2 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 2_756 . ?
N2 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 2_756 . ?
H29A C29 H29B 108.2 . . ?
N2 C30 C29 109.0(11) . 2_756 ?
N2 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 2_756 . ?
N2 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 2_756 . ?
H30A C30 H30B 108.3 . . ?
N3 C31 C32 120.4(13) . . ?
N3 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 118.9(11) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 120.2(11) . . ?
C32 C33 C36 122.2(11) . . ?
C34 C33 C36 117.6(11) . . ?
C35 C34 C33 116.5(11) . . ?
C35 C34 H34 121.8 . . ?
C33 C34 H34 121.8 . . ?
N3 C35 C34 126.4(11) . . ?
N3 C35 H35 116.8 . . ?
C34 C35 H35 116.8 . . ?
N4 C36 C33 111.8(10) . . ?
N4 C36 H36A 109.3 . . ?
C33 C36 H36A 109.3 . . ?
N4 C36 H36B 109.3 . . ?
C33 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
N4 C37 C38 110.5(11) . 2_476 ?
N4 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 2_476 . ?
N4 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 2_476 . ?
H37A C37 H37B 108.1 . . ?
N4 C38 C37 109.6(10) . 2_476 ?
N4 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 2_476 . ?
N4 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 2_476 . ?
H38A C38 H38B 108.2 . . ?

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
O3 Co1 N1 C23 158.5(10) . . . . ?
O10 Co1 N1 C23 -23.9(10) . . . . ?
O7 Co1 N1 C23 62.7(10) . . . . ?
O11 Co1 N1 C23 -116.1(10) . . . . ?
O9 Co1 N1 C23 -85.0(18) . . . . ?
O3 Co1 N1 C27 -33.3(10) . . . . ?
O10 Co1 N1 C27 144.3(10) . . . . ?
O7 Co1 N1 C27 -129.1(10) . . . . ?
O11 Co1 N1 C27 52.1(10) . . . . ?
O9 Co1 N1 C27 83.1(16) . . . . ?
O13 Co2 N3 C31 -55.0(10) . . . . ?
O4 Co2 N3 C31 122.8(10) . . . . ?
O6 Co2 N3 C31 37.3(10) 1_565 . . . ?
O12 Co2 N3 C31 -146.8(10) . . . . ?
O9 Co2 N3 C31 -179.3(16) . . . . ?
O13 Co2 N3 C35 138.7(9) . . . . ?
O4 Co2 N3 C35 -43.6(9) . . . . ?
O6 Co2 N3 C35 -129.0(9) 1_565 . . . ?
O12 Co2 N3 C35 46.9(9) . . . . ?
O9 Co2 N3 C35 14(3) . . . . ?
O10 Co1 O3 C8 28(8) . . . . ?
O7 Co1 O3 C8 -117.8(10) . . . . ?
O11 Co1 O3 C8 60.1(10) . . . . ?
N1 Co1 O3 C8 145.9(10) . . . . ?
O9 Co1 O3 C8 -21.7(10) . . . . ?
O13 Co2 O4 C8 -103(5) . . . . ?
O6 Co2 O4 C8 -157.7(10) 1_565 . . . ?
O12 Co2 O4 C8 24.3(10) . . . . ?
N3 Co2 O4 C8 109.9(10) . . . . ?
O9 Co2 O4 C8 -61.6(10) . . . . ?
O3 Co1 O7 C16 134.4(11) . . . . ?
O10 Co1 O7 C16 -44.1(11) . . . . ?
O11 Co1 O7 C16 17(10) . . . . ?
N1 Co1 O7 C16 -132.6(11) . . . . ?
O9 Co1 O7 C16 40.0(11) . . . . ?
O13 Co2 O9 Co1 -142.2(4) . . . . ?
O4 Co2 O9 Co1 40.4(4) . . . . ?
O6 Co2 O9 Co1 125.5(4) 1_565 . . . ?
O12 Co2 O9 Co1 -50.2(4) . . . . ?
N3 Co2 O9 Co1 -18(2) . . . . ?
O3 Co1 O9 Co2 -18.1(4) . . . . ?
O10 Co1 O9 Co2 163.9(5) . . . . ?
O7 Co1 O9 Co2 77.7(4) . . . . ?
O11 Co1 O9 Co2 -103.2(5) . . . . ?
N1 Co1 O9 Co2 -134.4(13) . . . . ?
C6 C1 C2 C3 -2.3(17) . . . . ?
C10 C1 C2 C3 -179.0(11) . . . . ?
C1 C2 C3 C4 1.8(18) . . . . ?
C2 C3 C4 C5 1.2(17) . . . . ?
C2 C3 C4 C18 -178.9(11) . . . 2_656 ?
C3 C4 C5 C6 -3.6(17) . . . . ?
C18 C4 C5 C6 176.4(11) 2_656 . . . ?
C2 C1 C6 C5 -0.1(17) . . . . ?
C10 C1 C6 C5 176.6(11) . . . . ?
C4 C5 C6 C1 3.1(18) . . . . ?
Co1 O3 C8 O4 19.3(17) . . . . ?
Co1 O3 C8 C12 -164.1(7) . . . . ?
Co2 O4 C8 O3 37.7(17) . . . . ?
Co2 O4 C8 C12 -139.0(8) . . . . ?
O2 C7 C9 C10 -142.7(13) . . . . ?
O1 C7 C9 C10 35.4(19) . . . . ?
O2 C7 C9 C14 42.2(16) . . . . ?
O1 C7 C9 C14 -139.7(12) . . . . ?
C14 C9 C10 C11 -4.8(17) . . . . ?
C7 C9 C10 C11 -179.7(11) . . . . ?
C14 C9 C10 C1 -179.9(11) . . . . ?
C7 C9 C10 C1 5(2) . . . . ?
C2 C1 C10 C11 50.2(15) . . . . ?
C6 C1 C10 C11 -126.5(12) . . . . ?
C2 C1 C10 C9 -134.7(12) . . . . ?
C6 C1 C10 C9 48.7(18) . . . . ?
C9 C10 C11 C12 3.3(18) . . . . ?
C1 C10 C11 C12 178.9(11) . . . . ?
C10 C11 C12 C13 1.3(18) . . . . ?
C10 C11 C12 C8 -173.8(11) . . . . ?
O3 C8 C12 C11 12.3(15) . . . . ?
O4 C8 C12 C11 -170.7(10) . . . . ?
O3 C8 C12 C13 -162.5(11) . . . . ?
O4 C8 C12 C13 14.5(16) . . . . ?
C11 C12 C13 C14 -4.4(18) . . . . ?
C8 C12 C13 C14 170.5(10) . . . . ?
C12 C13 C14 C9 3.0(18) . . . . ?
C10 C9 C14 C13 1.8(17) . . . . ?
C7 C9 C14 C13 177.1(11) . . . . ?
Co2 O6 C15 O5 19.1(16) 1_545 . . . ?
Co2 O6 C15 C17 -162.1(8) 1_545 . . . ?
Co1 O7 C16 O8 -24.8(18) . . . . ?
Co1 O7 C16 C20 154.9(8) . . . . ?
O6 C15 C17 C18 139.6(12) . . . . ?
O5 C15 C17 C18 -41.5(16) . . . . ?
O6 C15 C17 C22 -44.4(15) . . . . ?
O5 C15 C17 C22 134.5(11) . . . . ?
C22 C17 C18 C19 -0.6(17) . . . . ?
C15 C17 C18 C19 175.4(10) . . . . ?
C22 C17 C18 C4 174.9(11) . . . 2_656 ?
C15 C17 C18 C4 -9.2(18) . . . 2_656 ?
C17 C18 C19 C20 -1.0(17) . . . . ?
C4 C18 C19 C20 -176.7(11) 2_656 . . . ?
C18 C19 C20 C21 1.4(17) . . . . ?
C18 C19 C20 C16 -179.9(10) . . . . ?
O8 C16 C20 C21 -29.8(17) . . . . ?
O7 C16 C20 C21 150.6(11) . . . . ?
O8 C16 C20 C19 151.6(12) . . . . ?
O7 C16 C20 C19 -28.1(16) . . . . ?
C19 C20 C21 C22 -0.2(17) . . . . ?
C16 C20 C21 C22 -178.9(11) . . . . ?
C20 C21 C22 C17 -1.3(18) . . . . ?
C18 C17 C22 C21 1.7(17) . . . . ?
C15 C17 C22 C21 -174.5(11) . . . . ?
C27 N1 C23 C24 -6(2) . . . . ?
Co1 N1 C23 C24 163.0(10) . . . . ?
N1 C23 C24 C25 5(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C23 C24 C25 C28 -173.6(13) . . . . ?
C24 C25 C26 C27 -5(2) . . . . ?
C28 C25 C26 C27 169.2(13) . . . . ?
C23 N1 C27 C26 1.4(19) . . . . ?
Co1 N1 C27 C26 -167.4(11) . . . . ?
C25 C26 C27 N1 4(2) . . . . ?
C26 C25 C28 N2 27(2) . . . . ?
C24 C25 C28 N2 -159.0(13) . . . . ?
C29 N2 C28 C25 72.2(15) . . . . ?
C30 N2 C28 C25 -167.7(13) . . . . ?
C30 N2 C29 C30 59.9(17) . . . 2_756 ?
C28 N2 C29 C30 179.9(11) . . . 2_756 ?
C29 N2 C30 C29 -59.3(18) . . . 2_756 ?
C28 N2 C30 C29 -178.2(13) . . . 2_756 ?
C35 N3 C31 C32 -1.9(17) . . . . ?
Co2 N3 C31 C32 -168.3(8) . . . . ?
N3 C31 C32 C33 3.4(18) . . . . ?
C31 C32 C33 C34 -2.6(18) . . . . ?
C31 C32 C33 C36 175.1(11) . . . . ?
C32 C33 C34 C35 0.5(18) . . . . ?
C36 C33 C34 C35 -177.3(11) . . . . ?
C31 N3 C35 C34 0(2) . . . . ?
Co2 N3 C35 C34 166.7(11) . . . . ?
C33 C34 C35 N3 1(2) . . . . ?
C38 N4 C36 C33 -158.7(10) . . . . ?
C37 N4 C36 C33 79.9(13) . . . . ?
C32 C33 C36 N4 7.8(18) . . . . ?
C34 C33 C36 N4 -174.4(11) . . . . ?
C36 N4 C37 C38 -177.4(9) . . . 2_476 ?
C38 N4 C37 C38 59.7(13) . . . 2_476 ?
C36 N4 C38 C37 178.2(11) . . . 2_476 ?
C37 N4 C38 C37 -59.1(14) . . . 2_476 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.199
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex16
_database_code_depnum_ccdc_archive 'CCDC 1056878'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 Co2 N4 O16'
_chemical_formula_weight         924.58

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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                   8.5810(7)
_cell_length_b                   10.2780(8)
_cell_length_c                   12.2140(11)
_cell_angle_alpha                79.344(2)
_cell_angle_beta                 71.7490(10)
_cell_angle_gamma                68.8610(10)
_cell_volume                     951.03(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1231
_cell_measurement_theta_min      2.754
_cell_measurement_theta_max      26.518

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8103
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            4828
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3297
_reflns_number_gt                2230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1970P)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_number_reflns         3297
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.2880
_refine_ls_wR_factor_gt          0.2669
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Co1 Co 0.31085(13) 0.63644(10) 0.51110(9) 0.0396(4) Uani 1 1 d . . .
N1 N 0.2852(8) 0.6458(6) 0.3442(5) 0.0384(14) Uani 1 1 d . . .
N2 N 0.147(3) 0.530(2) 0.0023(12) 0.054(5) Uani 0.58(3) 1 d P . 1
N2' N 0.040(4) 0.612(3) 0.0217(18) 0.059(8) Uani 0.42(3) 1 d P . 2
O1 O 0.3916(6) 0.4234(5) 0.5574(4) 0.0366(12) Uani 1 1 d . . .
O2 O 0.1942(7) 0.3917(5) 0.4891(5) 0.0488(14) Uani 1 1 d . . .
O3 O 0.2470(7) -0.1256(5) 0.4994(5) 0.0449(13) Uani 1 1 d . . .
O4 O 0.3362(7) -0.2684(5) 0.6405(4) 0.0422(13) Uani 1 1 d . . .
O5 O 0.190(4) 0.742(3) -0.0489(18) 0.078(6) Uani 0.58(3) 1 d P . 1
O5' O 0.282(4) 0.680(3) -0.067(2) 0.055(6) Uani 0.42(3) 1 d P . 2
O6 O 0.0465(7) 0.6607(6) 0.5980(5) 0.0487(14) Uani 1 1 d . . .
H6B H 0.0183 0.6003 0.5765 0.058 Uiso 1 1 d R . .
H6C H -0.0155 0.7412 0.5771 0.058 Uiso 1 1 d R . .
O7 O 0.8405(10) 0.9158(7) 0.6785(6) 0.083(2) Uani 1 1 d . . .
H7C H 0.8166 0.9761 0.6232 0.100 Uiso 1 1 d R . .
H7D H 0.9039 0.8380 0.6506 0.100 Uiso 1 1 d R . .
O8 O 0.946(3) 0.930(2) 0.8735(18) 0.281(11) Uani 1 1 d . . .
H8C H 0.9279 0.9139 0.8136 0.337 Uiso 1 1 d R . .
H8D H 1.0296 0.8615 0.8900 0.337 Uiso 1 1 d R . .
C1 C 0.3012(9) 0.3498(7) 0.5478(6) 0.0369(16) Uani 1 1 d . . .
C2 C 0.2933(9) -0.1470(7) 0.5920(6) 0.0361(17) Uani 1 1 d . . .
C3 C 0.3272(9) 0.2069(7) 0.6149(6) 0.0317(15) Uani 1 1 d . . .
C4 C 0.2946(9) 0.1028(7) 0.5757(6) 0.0323(15) Uani 1 1 d . . .
H4 H 0.2588 0.1201 0.5084 0.039 Uiso 1 1 calc R . .
C5 C 0.3162(8) -0.0291(7) 0.6389(6) 0.0307(15) Uani 1 1 d . . .
C6 C 0.3646(9) -0.0530(7) 0.7412(6) 0.0337(16) Uani 1 1 d . . .
H6 H 0.3763 -0.1399 0.7827 0.040 Uiso 1 1 calc R . .
C7 C 0.3968(9) 0.0513(7) 0.7841(6) 0.0345(16) Uani 1 1 d . . .
C8 C 0.3810(9) 0.1807(7) 0.7166(6) 0.0341(16) Uani 1 1 d . . .
H8 H 0.4068 0.2499 0.7400 0.041 Uiso 1 1 calc R . .
C9 C 0.4494(10) 0.0244(7) 0.8947(6) 0.0366(16) Uani 1 1 d . . .
C10 C 0.4324(15) -0.0857(10) 0.9722(8) 0.067(3) Uani 1 1 d . . .
H10 H 0.3893 -0.1485 0.9553 0.080 Uiso 1 1 calc R . .
C11 C 0.5235(14) 0.1086(10) 0.9242(8) 0.063(3) Uani 1 1 d . . .
H11 H 0.5442 0.1831 0.8726 0.076 Uiso 1 1 calc R . .
C12 C 0.1795(13) 0.6430(11) 0.0233(8) 0.060(2) Uani 1 1 d . . .
C13 C 0.1508(10) 0.7436(9) 0.3137(7) 0.0448(19) Uani 1 1 d . . .
H13 H 0.0810 0.8136 0.3632 0.054 Uiso 1 1 calc R . .
C14 C 0.1092(12) 0.7463(10) 0.2106(7) 0.053(2) Uani 1 1 d . . .
H14 H 0.0153 0.8170 0.1915 0.064 Uiso 1 1 calc R . .
C15 C 0.2124(12) 0.6406(10) 0.1387(7) 0.051(2) Uani 1 1 d . . .
C16 C 0.3525(13) 0.5381(9) 0.1700(8) 0.055(2) Uani 1 1 d . . .
H16 H 0.4236 0.4663 0.1226 0.067 Uiso 1 1 calc R . .
C17 C 0.3852(11) 0.5439(8) 0.2724(7) 0.0463(19) Uani 1 1 d . . .
H17 H 0.4795 0.4751 0.2927 0.056 Uiso 1 1 calc R . .
C18 C 0.109(4) 0.535(3) -0.1095(15) 0.062(6) Uani 0.58(3) 1 d P . 1
H18A H 0.1496 0.6054 -0.1635 0.074 Uiso 0.58(3) 1 calc PR . 1
H18B H 0.1719 0.4452 -0.1419 0.074 Uiso 0.58(3) 1 calc PR . 1
C19 C -0.079(3) 0.568(2) -0.0945(14) 0.059(7) Uani 0.58(3) 1 d P . 1
H19A H -0.0982 0.5600 -0.1668 0.071 Uiso 0.58(3) 1 calc PR . 1
H19B H -0.1402 0.6635 -0.0736 0.071 Uiso 0.58(3) 1 calc PR . 1
C18' C 0.003(5) 0.618(4) -0.093(2) 0.064(9) Uani 0.42(3) 1 d P . 2
H18C H -0.1185 0.6694 -0.0888 0.077 Uiso 0.42(3) 1 calc PR . 2
H18D H 0.0735 0.6638 -0.1543 0.077 Uiso 0.42(3) 1 calc PR . 2
C19' C 0.045(4) 0.471(4) -0.119(2) 0.066(10) Uani 0.42(3) 1 d P . 2
H19C H 0.0087 0.4713 -0.1866 0.079 Uiso 0.42(3) 1 calc PR . 2
H19D H 0.1695 0.4255 -0.1364 0.079 Uiso 0.42(3) 1 calc PR . 2


_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
Co1 O1 2.071(5) . ?
Co1 N1 2.099(6) . ?
Co1 O4 2.108(5) 1_565 ?
Co1 O6 2.125(5) . ?
Co1 O3 2.293(5) 1_565 ?
Co1 O1 2.306(5) 2_666 ?
N1 C13 1.331(10) . ?
N1 C17 1.350(10) . ?
N2 C12 1.371(18) . ?
N2 C18 1.49(2) . ?
N2 C19 1.49(2) 2_565 ?
N2' C12 1.35(2) . ?
N2' C19' 1.48(3) 2_565 ?
N2' C18' 1.52(3) . ?
O1 C1 1.304(8) . ?
O1 Co1 2.306(5) 2_666 ?
O2 C1 1.247(8) . ?
O3 C2 1.270(8) . ?
O3 Co1 2.293(5) 1_545 ?
O4 C2 1.256(8) . ?
O4 Co1 2.108(5) 1_545 ?
O5 C12 1.23(2) . ?
O5' C12 1.27(3) . ?
O6 H6B 0.8501 . ?
O6 H6C 0.8500 . ?
O7 H7C 0.8500 . ?
O7 H7D 0.8500 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8500 . ?
C1 C3 1.521(10) . ?
C2 C5 1.527(9) . ?
C3 C4 1.393(9) . ?
C3 C8 1.406(9) . ?
C4 C5 1.410(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(9) . ?
C6 C7 1.418(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(10) . ?
C7 C9 1.504(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(11) . ?
C9 C11 1.393(10) . ?
C10 C11 1.387(12) 2_657 ?
C10 H10 0.9300 . ?
C11 C10 1.387(12) 2_657 ?
C11 H11 0.9300 . ?
C12 C15 1.516(11) . ?
C13 C14 1.406(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(13) . ?
C16 C17 1.380(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.48(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N2 1.49(2) 2_565 ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18' C19' 1.49(6) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' N2' 1.48(3) 2_565 ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?

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 Co1 N1 102.8(2) . . ?
O1 Co1 O4 105.67(19) . 1_565 ?
N1 Co1 O4 150.1(2) . 1_565 ?
O1 Co1 O6 93.1(2) . . ?
N1 Co1 O6 95.7(2) . . ?
O4 Co1 O6 91.8(2) 1_565 . ?
O1 Co1 O3 165.05(18) . 1_565 ?
N1 Co1 O3 91.5(2) . 1_565 ?
O4 Co1 O3 59.50(19) 1_565 1_565 ?
O6 Co1 O3 89.5(2) . 1_565 ?
O1 Co1 O1 77.70(19) . 2_666 ?
N1 Co1 O1 91.6(2) . 2_666 ?
O4 Co1 O1 85.76(18) 1_565 2_666 ?
O6 Co1 O1 169.41(19) . 2_666 ?
O3 Co1 O1 98.08(18) 1_565 2_666 ?
C13 N1 C17 118.0(7) . . ?
C13 N1 Co1 119.2(5) . . ?
C17 N1 Co1 122.0(5) . . ?
C12 N2 C18 117.7(14) . . ?
C12 N2 C19 124.1(13) . 2_565 ?
C18 N2 C19 113.7(14) . 2_565 ?
C12 N2' C19' 121.9(19) . 2_565 ?
C12 N2' C18' 119(2) . . ?
C19' N2' C18' 115(2) 2_565 . ?
C1 O1 Co1 118.3(4) . . ?
C1 O1 Co1 124.5(4) . 2_666 ?
Co1 O1 Co1 102.30(19) . 2_666 ?
C2 O3 Co1 85.7(4) . 1_545 ?
C2 O4 Co1 94.5(4) . 1_545 ?
Co1 O6 H6B 108.5 . . ?
Co1 O6 H6C 108.5 . . ?
H6B O6 H6C 107.6 . . ?
H7C O7 H7D 108.5 . . ?
H8C O8 H8D 108.7 . . ?
O2 C1 O1 123.6(7) . . ?
O2 C1 C3 119.3(6) . . ?
O1 C1 C3 117.1(6) . . ?
O4 C2 O3 120.2(6) . . ?
O4 C2 C5 118.8(6) . . ?
O3 C2 C5 120.6(6) . . ?
C4 C3 C8 120.3(6) . . ?
C4 C3 C1 119.5(6) . . ?
C8 C3 C1 120.2(6) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 C2 120.2(6) . . ?
C4 C5 C2 119.7(6) . . ?
C5 C6 C7 121.9(6) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 116.9(6) . . ?
C8 C7 C9 121.5(6) . . ?
C6 C7 C9 121.6(6) . . ?
C3 C8 C7 121.3(6) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C11 114.7(7) . . ?
C10 C9 C7 122.6(6) . . ?
C11 C9 C7 122.7(6) . . ?
C9 C10 C11 122.7(8) . 2_657 ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 2_657 . ?
C10 C11 C9 122.5(8) 2_657 . ?
C10 C11 H11 118.7 2_657 . ?
C9 C11 H11 118.7 . . ?
O5 C12 O5' 37.8(10) . . ?
O5 C12 N2' 106.9(14) . . ?
O5' C12 N2' 123.4(15) . . ?
O5 C12 N2 122.7(13) . . ?
O5' C12 N2 109.1(14) . . ?
N2' C12 N2 42.9(10) . . ?
O5 C12 C15 119.3(11) . . ?
O5' C12 C15 117.6(12) . . ?
N2' C12 C15 118.9(11) . . ?
N2 C12 C15 117.9(9) . . ?
N1 C13 C14 123.3(8) . . ?
N1 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C13 117.8(8) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 119.1(8) . . ?
C14 C15 C12 120.0(8) . . ?
C16 C15 C12 120.7(8) . . ?
C17 C16 C15 119.3(8) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
N1 C17 C16 122.4(8) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 N2 111.5(16) . . ?
C19 C18 H18A 109.3 . . ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
N2 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 N2 110.0(16) . 2_565 ?
C18 C19 H19A 109.7 . . ?
N2 C19 H19A 109.7 2_565 . ?
C18 C19 H19B 109.7 . . ?
N2 C19 H19B 109.7 2_565 . ?
H19A C19 H19B 108.2 . . ?
C19' C18' N2' 107(2) . . ?
C19' C18' H18C 110.3 . . ?
N2' C18' H18C 110.3 . . ?
C19' C18' H18D 110.3 . . ?
N2' C18' H18D 110.3 . . ?
H18C C18' H18D 108.5 . . ?
N2' C19' C18' 113(2) 2_565 . ?
N2' C19' H19C 109.0 2_565 . ?
C18' C19' H19C 109.0 . . ?
N2' C19' H19D 109.0 2_565 . ?
C18' C19' H19D 109.0 . . ?
H19C C19' H19D 107.8 . . ?

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 Co1 N1 C13 139.3(5) . . . . ?
O4 Co1 N1 C13 -58.7(8) 1_565 . . . ?
O6 Co1 N1 C13 44.8(6) . . . . ?
O3 Co1 N1 C13 -44.8(6) 1_565 . . . ?
O1 Co1 N1 C13 -143.0(6) 2_666 . . . ?
O1 Co1 N1 C17 -30.6(6) . . . . ?
O4 Co1 N1 C17 131.4(6) 1_565 . . . ?
O6 Co1 N1 C17 -125.1(6) . . . . ?
O3 Co1 N1 C17 145.3(6) 1_565 . . . ?
O1 Co1 N1 C17 47.2(6) 2_666 . . . ?
N1 Co1 O1 C1 -52.0(5) . . . . ?
O4 Co1 O1 C1 137.2(5) 1_565 . . . ?
O6 Co1 O1 C1 44.5(5) . . . . ?
O3 Co1 O1 C1 144.2(7) 1_565 . . . ?
O1 Co1 O1 C1 -140.9(6) 2_666 . . . ?
N1 Co1 O1 Co1 88.8(2) . . . 2_666 ?
O4 Co1 O1 Co1 -82.0(2) 1_565 . . 2_666 ?
O6 Co1 O1 Co1 -174.7(2) . . . 2_666 ?
O3 Co1 O1 Co1 -75.0(8) 1_565 . . 2_666 ?
O1 Co1 O1 Co1 0.0 2_666 . . 2_666 ?
Co1 O1 C1 O2 16.8(10) . . . . ?
Co1 O1 C1 O2 -114.8(7) 2_666 . . . ?
Co1 O1 C1 C3 -161.7(5) . . . . ?
Co1 O1 C1 C3 66.7(8) 2_666 . . . ?
Co1 O4 C2 O3 3.5(7) 1_545 . . . ?
Co1 O4 C2 C5 -170.1(6) 1_545 . . . ?
Co1 O3 C2 O4 -3.2(7) 1_545 . . . ?
Co1 O3 C2 C5 170.2(6) 1_545 . . . ?
O2 C1 C3 C4 27.2(10) . . . . ?
O1 C1 C3 C4 -154.2(6) . . . . ?
O2 C1 C3 C8 -151.8(7) . . . . ?
O1 C1 C3 C8 26.8(10) . . . . ?
C8 C3 C4 C5 -0.1(10) . . . . ?
C1 C3 C4 C5 -179.1(6) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
C3 C4 C5 C2 -175.7(6) . . . . ?
O4 C2 C5 C6 -7.4(10) . . . . ?
O3 C2 C5 C6 179.1(6) . . . . ?
O4 C2 C5 C4 170.2(6) . . . . ?
O3 C2 C5 C4 -3.3(10) . . . . ?
C4 C5 C6 C7 -1.2(10) . . . . ?
C2 C5 C6 C7 176.4(6) . . . . ?
C5 C6 C7 C8 -1.3(10) . . . . ?
C5 C6 C7 C9 -179.9(6) . . . . ?
C4 C3 C8 C7 -2.6(10) . . . . ?
C1 C3 C8 C7 176.4(7) . . . . ?
C6 C7 C8 C3 3.2(10) . . . . ?
C9 C7 C8 C3 -178.2(6) . . . . ?
C8 C7 C9 C10 166.5(9) . . . . ?
C6 C7 C9 C10 -15.1(12) . . . . ?
C8 C7 C9 C11 -15.2(12) . . . . ?
C6 C7 C9 C11 163.3(8) . . . . ?
C11 C9 C10 C11 3.3(16) . . . 2_657 ?
C7 C9 C10 C11 -178.2(9) . . . 2_657 ?
C10 C9 C11 C10 -3.3(16) . . . 2_657 ?
C7 C9 C11 C10 178.2(9) . . . 2_657 ?
C19' N2' C12 O5 -161(3) 2_565 . . . ?
C18' N2' C12 O5 40(3) . . . . ?
C19' N2' C12 O5' 161(3) 2_565 . . . ?
C18' N2' C12 O5' 2(3) . . . . ?
C19' N2' C12 N2 79(3) 2_565 . . . ?
C18' N2' C12 N2 -80(3) . . . . ?
C19' N2' C12 C15 -22(4) 2_565 . . . ?
C18' N2' C12 C15 178.5(19) . . . . ?
C18 N2 C12 O5 -5(2) . . . . ?
C19 N2 C12 O5 -160(2) 2_565 . . . ?
C18 N2 C12 O5' -44(2) . . . . ?
C19 N2 C12 O5' 161(2) 2_565 . . . ?
C18 N2 C12 N2' 75(2) . . . . ?
C19 N2 C12 N2' -80(2) 2_565 . . . ?
C18 N2 C12 C15 178.1(13) . . . . ?
C19 N2 C12 C15 23(2) 2_565 . . . ?
C17 N1 C13 C14 -0.6(11) . . . . ?
Co1 N1 C13 C14 -170.8(6) . . . . ?
N1 C13 C14 C15 1.0(12) . . . . ?
C13 C14 C15 C16 -0.8(12) . . . . ?
C13 C14 C15 C12 -176.5(8) . . . . ?
O5 C12 C15 C14 60(2) . . . . ?
O5' C12 C15 C14 103.5(19) . . . . ?
N2' C12 C15 C14 -73(2) . . . . ?
N2 C12 C15 C14 -122.6(15) . . . . ?
O5 C12 C15 C16 -115(2) . . . . ?
O5' C12 C15 C16 -72(2) . . . . ?
N2' C12 C15 C16 111(2) . . . . ?
N2 C12 C15 C16 61.7(16) . . . . ?
C14 C15 C16 C17 0.2(13) . . . . ?
C12 C15 C16 C17 175.9(8) . . . . ?
C13 N1 C17 C16 -0.1(12) . . . . ?
Co1 N1 C17 C16 169.9(6) . . . . ?
C15 C16 C17 N1 0.2(13) . . . . ?
C12 N2 C18 C19 -103(2) . . . . ?
C19 N2 C18 C19 55(3) 2_565 . . . ?
N2 C18 C19 N2 -53(3) . . . 2_565 ?
C12 N2' C18' C19' 108(3) . . . . ?
C19' N2' C18' C19' -53(4) 2_565 . . . ?
N2' C18' C19' N2' 51(4) . . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.174
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex17
_database_code_depnum_ccdc_archive 'CCDC 1056879'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H64 Co2 N8 O20'
_chemical_formula_weight         1431.13

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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                   10.7230(9)
_cell_length_b                   11.8829(11)
_cell_length_c                   13.6481(12)
_cell_angle_alpha                88.316(2)
_cell_angle_beta                 70.2590(10)
_cell_angle_gamma                78.075(2)
_cell_volume                     1600.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    739
_cell_measurement_theta_min      3.001
_cell_measurement_theta_max      26.819

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            7627
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.3157
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5313
_reflns_number_gt                1952
_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)+(0.1593P)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     SHELXL
_refine_ls_extinction_coef       0.44(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5313
_refine_ls_number_parameters     473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2697
_refine_ls_R_factor_gt           0.1471
_refine_ls_wR_factor_ref         0.4166
_refine_ls_wR_factor_gt          0.2957
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.07801(17) 0.81544(15) 0.58571(13) 0.0643(10) Uani 1 1 d . . .
N1 N -0.0461(11) 0.7074(12) 0.7075(9) 0.080(3) Uani 1 1 d . . .
N2 N -0.2251(11) 0.7264(9) 0.5716(8) 0.068(3) Uani 1 1 d . . .
N3 N 0.252(5) 0.926(2) 0.683(3) 0.122(13) Uani 0.64(7) 1 d P A 1
H3D H 0.2173 0.9044 0.6361 0.146 Uiso 0.64(7) 1 d PR A 1
H3E H 0.2869 0.9881 0.6593 0.146 Uiso 0.64(7) 1 d PR A 1
H3B H 0.3161 0.8682 0.6904 0.146 Uiso 0.64(7) 1 d PR A 1
H3C H 0.1861 0.9429 0.7452 0.146 Uiso 0.64(7) 1 d PR A 1
N4 N 0.030(3) 0.992(3) 0.881(2) 0.131(14) Uani 0.56(3) 1 d P B 1
H4C H -0.0452 0.9698 0.9215 0.157 Uiso 0.56(3) 1 d PR B 1
H4D H 0.0093 1.0683 0.8726 0.157 Uiso 0.56(3) 1 d PR B 1
H4A H 0.0628 0.9538 0.8186 0.157 Uiso 0.56(3) 1 d PR B 1
H4B H 0.0946 0.9765 0.9110 0.157 Uiso 0.56(3) 1 d PR B 1
N3' N 0.154(8) 0.916(4) 0.746(5) 0.12(2) Uani 0.36(7) 1 d P A 2
H3'C H 0.1913 0.9411 0.7888 0.147 Uiso 0.36(7) 1 d PR A 2
H3'D H 0.0783 0.9679 0.7490 0.147 Uiso 0.36(7) 1 d PR A 2
H3'A H 0.1357 0.8465 0.7628 0.147 Uiso 0.36(7) 1 d PR A 2
H3'B H 0.2132 0.9071 0.6798 0.147 Uiso 0.36(7) 1 d PR A 2
N4' N 0.054(4) 0.900(4) 0.965(3) 0.131(18) Uani 0.44(3) 1 d P B 2
H4'C H -0.0365 0.9189 0.9823 0.158 Uiso 0.44(3) 1 d PR B 2
H4'D H 0.0837 0.9608 0.9793 0.158 Uiso 0.44(3) 1 d PR B 2
H4'A H 0.0933 0.8779 0.8970 0.158 Uiso 0.44(3) 1 d PR B 2
H4'B H 0.0782 0.8389 1.0004 0.158 Uiso 0.44(3) 1 d PR B 2
O1 O 0.0853(9) 0.7064(8) 0.4731(7) 0.072(3) Uani 1 1 d . . .
O2 O 0.1400(9) 0.8447(8) 0.5387(7) 0.075(3) Uani 1 1 d . . .
O3 O 0.6329(13) 0.8850(13) 0.3827(11) 0.155(6) Uani 1 1 d . . .
O4 O 0.7744(13) 0.7724(12) 0.2504(10) 0.126(5) Uani 1 1 d . . .
O5 O 0.1923(13) 0.0776(12) -0.0010(12) 0.132(5) Uani 1 1 d . . .
O6 O 0.3048(13) -0.0382(12) -0.1435(12) 0.134(5) Uani 1 1 d . . .
O7 O 0.7904(9) -0.0594(9) -0.3141(7) 0.079(3) Uani 1 1 d . . .
O8 O 0.8937(10) 0.0716(9) -0.2768(7) 0.085(3) Uani 1 1 d . . .
O9 O -0.1083(10) 0.9195(8) 0.4584(7) 0.088(3) Uani 1 1 d . . .
H9C H -0.1320 0.9918 0.4712 0.106 Uiso 1 1 d R . .
H9D H -0.0406 0.9068 0.4022 0.106 Uiso 1 1 d R . .
O10 O 0.977(5) 0.197(9) 0.855(9) 0.32(6) Uani 0.70(16) 1 d P C 1
H10E H 1.0557 0.2080 0.8211 0.388 Uiso 0.70(16) 1 d PR C 1
H10F H 0.9511 0.1604 0.8160 0.388 Uiso 0.70(16) 1 d PR C 1
O10' O 0.942(10) 0.28(2) 0.77(2) 0.32(13) Uani 0.30(16) 1 d P C 2
H10G H 1.0260 0.2671 0.7581 0.389 Uiso 0.30(16) 1 d PR C 2
H10H H 0.9255 0.2162 0.7493 0.389 Uiso 0.30(16) 1 d PR C 2
C1 C 0.4917(14) 0.5023(12) 0.1768(10) 0.067(4) Uani 1 1 d . . .
C2 C 0.3857(14) 0.4857(12) 0.1425(10) 0.069(4) Uani 1 1 d . . .
H2 H 0.3034 0.5384 0.1646 0.082 Uiso 1 1 calc R . .
C3 C 0.4011(13) 0.3947(11) 0.0781(10) 0.066(4) Uani 1 1 d . . .
H3A H 0.3284 0.3876 0.0579 0.079 Uiso 1 1 calc R . .
C4 C 0.5208(13) 0.3118(12) 0.0411(10) 0.066(4) Uani 1 1 d . . .
C5 C 0.6290(14) 0.3284(12) 0.0726(10) 0.069(4) Uani 1 1 d . . .
H5 H 0.7115 0.2761 0.0490 0.083 Uiso 1 1 calc R . .
C6 C 0.6147(13) 0.4203(12) 0.1372(10) 0.071(4) Uani 1 1 d . . .
H6 H 0.6884 0.4288 0.1555 0.085 Uiso 1 1 calc R . .
C7 C 0.1737(14) 0.7641(12) 0.4738(10) 0.068(4) Uani 1 1 d . . .
C8 C 0.6596(18) 0.8021(15) 0.3153(13) 0.090(5) Uani 1 1 d . . .
C9 C 0.3151(13) 0.7278(11) 0.3956(9) 0.060(3) Uani 1 1 d . . .
C10 C 0.4166(14) 0.7828(12) 0.3938(10) 0.069(4) Uani 1 1 d . . .
H10 H 0.3982 0.8443 0.4407 0.083 Uiso 1 1 calc R . .
C11 C 0.5472(14) 0.7470(11) 0.3222(10) 0.066(3) Uani 1 1 d . . .
C12 C 0.5692(14) 0.6550(12) 0.2512(10) 0.067(4) Uani 1 1 d . . .
H12 H 0.6554 0.6314 0.2024 0.081 Uiso 1 1 calc R . .
C13 C 0.4704(13) 0.5988(12) 0.2504(10) 0.064(3) Uani 1 1 d . . .
C14 C 0.3411(13) 0.6375(11) 0.3258(10) 0.064(3) Uani 1 1 d . . .
H14 H 0.2714 0.6010 0.3284 0.077 Uiso 1 1 calc R . .
C15 C 0.2961(19) 0.0381(16) -0.0743(15) 0.097(5) Uani 1 1 d . . .
C16 C 0.7916(15) 0.0292(13) -0.2621(11) 0.068(4) Uani 1 1 d . . .
C17 C 0.4234(14) 0.0812(12) -0.0864(11) 0.073(4) Uani 1 1 d . . .
C18 C 0.4200(15) 0.1660(12) -0.0200(11) 0.076(4) Uani 1 1 d . . .
H18 H 0.3392 0.1931 0.0341 0.091 Uiso 1 1 calc R . .
C19 C 0.5323(14) 0.2151(12) -0.0287(10) 0.068(4) Uani 1 1 d . . .
C20 C 0.6531(13) 0.1686(12) -0.1088(10) 0.066(4) Uani 1 1 d . . .
H20 H 0.7299 0.1981 -0.1176 0.080 Uiso 1 1 calc R . .
C21 C 0.6606(14) 0.0780(12) -0.1763(10) 0.068(4) Uani 1 1 d . . .
C22 C 0.5456(14) 0.0360(12) -0.1663(11) 0.074(4) Uani 1 1 d . . .
H22 H 0.5495 -0.0219 -0.2123 0.089 Uiso 1 1 calc R . .
C23 C -0.0367(16) 0.7512(17) 0.7919(14) 0.100(5) Uani 1 1 d . . .
H23 H -0.0432 0.8303 0.7967 0.120 Uiso 1 1 calc R . .
C24 C -0.0166(16) 0.6826(18) 0.8786(13) 0.102(5) Uani 1 1 d . . .
H24 H -0.0093 0.7167 0.9364 0.122 Uiso 1 1 calc R . .
C25 C -0.0090(15) 0.5661(17) 0.8711(14) 0.092(5) Uani 1 1 d . . .
C26 C -0.0195(16) 0.5217(16) 0.7837(14) 0.098(5) Uani 1 1 d . . .
H26 H -0.0158 0.4433 0.7767 0.118 Uiso 1 1 calc R . .
C27 C -0.0359(15) 0.5948(16) 0.7049(12) 0.087(5) Uani 1 1 d . . .
H27 H -0.0401 0.5613 0.6456 0.104 Uiso 1 1 calc R . .
C28 C 0.0039(18) 0.489(2) 0.9565(11) 0.111(6) Uani 1 1 d . . .
H28 H 0.0208 0.4110 0.9393 0.133 Uiso 1 1 calc R . .
C29 C -0.3546(15) 0.7491(13) 0.6319(11) 0.079(4) Uani 1 1 d . . .
H29 H -0.3838 0.8063 0.6845 0.094 Uiso 1 1 calc R . .
C30 C -0.4475(14) 0.6908(12) 0.6191(10) 0.073(4) Uani 1 1 d . . .
H30 H -0.5369 0.7100 0.6637 0.088 Uiso 1 1 calc R . .
C31 C -0.4136(15) 0.6071(12) 0.5445(11) 0.068(4) Uani 1 1 d . . .
C32 C -0.2751(15) 0.5817(13) 0.4802(11) 0.078(4) Uani 1 1 d . . .
H32 H -0.2437 0.5242 0.4277 0.094 Uiso 1 1 calc R . .
C33 C -0.1878(15) 0.6431(13) 0.4966(11) 0.078(4) Uani 1 1 d . . .
H33 H -0.0977 0.6260 0.4533 0.093 Uiso 1 1 calc R . .
C34 C -0.5142(15) 0.5449(11) 0.5338(10) 0.075(4) Uani 1 1 d . . .
H34 H -0.6038 0.5693 0.5769 0.090 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
Co1 O7 2.006(9) 1_466 ?
Co1 O1 2.114(9) . ?
Co1 N2 2.133(11) . ?
Co1 N1 2.146(13) . ?
Co1 O9 2.178(9) . ?
Co1 O2 2.304(9) . ?
N1 C27 1.320(19) . ?
N1 C23 1.321(19) . ?
N2 C29 1.328(16) . ?
N2 C33 1.344(16) . ?
N3 H3D 0.9000 . ?
N3 H3E 0.9000 . ?
N3 H3B 0.9000 . ?
N3 H3C 0.8999 . ?
N3 H3'C 1.3726 . ?
N3 H3'B 0.5205 . ?
N4 H4C 0.9000 . ?
N4 H4D 0.9000 . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N4 H4'A 1.4319 . ?
N3' H3D 1.4134 . ?
N3' H3C 0.5091 . ?
N3' H4A 1.1572 . ?
N3' H3'C 0.8999 . ?
N3' H3'D 0.9000 . ?
N3' H3'A 0.9000 . ?
N3' H3'B 0.9000 . ?
N4' H4C 1.4872 . ?
N4' H4B 1.2132 . ?
N4' H4'C 0.9000 . ?
N4' H4'D 0.9000 . ?
N4' H4'A 0.9000 . ?
N4' H4'B 0.8999 . ?
O1 C7 1.283(15) . ?
O2 C7 1.233(15) . ?
O3 C8 1.287(18) . ?
O4 C8 1.237(17) . ?
O5 C15 1.232(19) . ?
O6 C15 1.30(2) . ?
O7 C16 1.291(16) . ?
O7 Co1 2.006(9) 1_644 ?
O8 C16 1.251(15) . ?
O9 H9C 0.8499 . ?
O9 H9D 0.8501 . ?
O10 H10E 0.8500 . ?
O10 H10F 0.8501 . ?
O10' H10G 0.8500 . ?
O10' H10H 0.8500 . ?
C1 C6 1.415(17) . ?
C1 C2 1.416(18) . ?
C1 C13 1.477(18) . ?
C2 C3 1.362(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.416(18) . ?
C4 C19 1.472(18) . ?
C5 C6 1.374(17) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C9 1.512(18) . ?
C8 C11 1.46(2) . ?
C9 C10 1.373(17) . ?
C9 C14 1.376(17) . ?
C10 C11 1.397(18) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(18) . ?
C12 C13 1.368(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.412(17) . ?
C14 H14 0.9300 . ?
C15 C17 1.51(2) . ?
C16 C21 1.508(19) . ?
C17 C18 1.362(18) . ?
C17 C22 1.405(18) . ?
C18 C19 1.413(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(17) . ?
C20 C21 1.410(18) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.47(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.37(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.37(2) . ?
C25 C28 1.49(2) . ?
C26 C27 1.40(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C28 1.19(3) 2_567 ?
C28 H28 0.9300 . ?
C29 C30 1.383(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.348(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.421(18) . ?
C31 C34 1.474(19) . ?
C32 C33 1.375(18) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C34 1.35(3) 2_466 ?
C34 H34 0.9300 . ?

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
O7 Co1 O1 169.0(4) 1_466 . ?
O7 Co1 N2 96.4(4) 1_466 . ?
O1 Co1 N2 93.8(4) . . ?
O7 Co1 N1 93.4(4) 1_466 . ?
O1 Co1 N1 90.6(4) . . ?
N2 Co1 N1 91.4(5) . . ?
O7 Co1 O9 88.5(4) 1_466 . ?
O1 Co1 O9 87.7(3) . . ?
N2 Co1 O9 87.5(4) . . ?
N1 Co1 O9 177.9(4) . . ?
O7 Co1 O2 111.2(4) 1_466 . ?
O1 Co1 O2 58.5(4) . . ?
N2 Co1 O2 152.2(4) . . ?
N1 Co1 O2 90.4(4) . . ?
O9 Co1 O2 89.8(3) . . ?
C27 N1 C23 115.4(15) . . ?
C27 N1 Co1 123.6(11) . . ?
C23 N1 Co1 121.0(12) . . ?
C29 N2 C33 116.6(12) . . ?
C29 N2 Co1 124.1(10) . . ?
C33 N2 Co1 119.3(9) . . ?
H3D N3 H3E 108.5 . . ?
H3D N3 H3B 110.2 . . ?
H3E N3 H3B 110.2 . . ?
H3D N3 H3C 110.2 . . ?
H3E N3 H3C 110.2 . . ?
H3B N3 H3C 107.7 . . ?
H3D N3 H3'C 128.1 . . ?
H3E N3 H3'C 107.5 . . ?
H3B N3 H3'C 90.6 . . ?
H3C N3 H3'C 20.4 . . ?
H3D N3 H3'B 37.9 . . ?
H3E N3 H3'B 138.2 . . ?
H3B N3 H3'B 106.4 . . ?
H3C N3 H3'B 76.2 . . ?
H3'C N3 H3'B 91.4 . . ?
H4C N4 H4D 108.4 . . ?
H4C N4 H4A 110.1 . . ?
H4D N4 H4A 110.1 . . ?
H4C N4 H4B 110.1 . . ?
H4D N4 H4B 110.1 . . ?
H4A N4 H4B 108.2 . . ?
H4C N4 H4'A 82.5 . . ?
H4D N4 H4'A 165.6 . . ?
H4A N4 H4'A 73.3 . . ?
H4B N4 H4'A 56.3 . . ?
H3D N3' H3C 86.9 . . ?
H3D N3' H4A 150.7 . . ?
H3C N3' H4A 100.4 . . ?
H3D N3' H3'C 123.7 . . ?
H3C N3' H3'C 41.1 . . ?
H4A N3' H3'C 75.5 . . ?
H3D N3' H3'D 99.3 . . ?
H3C N3' H3'D 101.2 . . ?
H4A N3' H3'D 51.6 . . ?
H3'C N3' H3'D 108.8 . . ?
H3D N3' H3'A 103.1 . . ?
H3C N3' H3'A 144.3 . . ?
H4A N3' H3'A 87.5 . . ?
H3'C N3' H3'A 110.6 . . ?
H3'D N3' H3'A 110.6 . . ?
H3D N3' H3'B 14.2 . . ?
H3C N3' H3'B 76.7 . . ?
H4A N3' H3'B 161.6 . . ?
H3'C N3' H3'B 110.6 . . ?
H3'D N3' H3'B 110.6 . . ?
H3'A N3' H3'B 105.6 . . ?
H4C N4' H4B 65.3 . . ?
H4C N4' H4'C 42.9 . . ?
H4B N4' H4'C 104.4 . . ?
H4C N4' H4'D 94.0 . . ?
H4B N4' H4'D 48.8 . . ?
H4'C N4' H4'D 108.7 . . ?
H4C N4' H4'A 79.3 . . ?
H4B N4' H4'A 67.1 . . ?
H4'C N4' H4'A 110.5 . . ?
H4'D N4' H4'A 110.5 . . ?
H4C N4' H4'B 150.1 . . ?
H4B N4' H4'B 144.3 . . ?
H4'C N4' H4'B 110.5 . . ?
H4'D N4' H4'B 110.5 . . ?
H4'A N4' H4'B 106.2 . . ?
C7 O1 Co1 94.9(8) . . ?
C7 O2 Co1 87.5(9) . . ?
C16 O7 Co1 139.1(9) . 1_644 ?
Co1 O9 H9C 116.0 . . ?
Co1 O9 H9D 113.7 . . ?
H9C O9 H9D 107.9 . . ?
H10E O10 H10F 108.4 . . ?
H10G O10' H10H 108.4 . . ?
C6 C1 C2 115.6(13) . . ?
C6 C1 C13 123.7(13) . . ?
C2 C1 C13 120.7(12) . . ?
C3 C2 C1 121.8(12) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 123.0(13) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C3 C4 C5 116.0(13) . . ?
C3 C4 C19 120.8(13) . . ?
C5 C4 C19 123.1(12) . . ?
C6 C5 C4 121.4(12) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 122.2(14) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
O2 C7 O1 118.7(13) . . ?
O2 C7 C9 123.6(14) . . ?
O1 C7 C9 117.7(12) . . ?
O4 C8 O3 120.6(17) . . ?
O4 C8 C11 123.5(15) . . ?
O3 C8 C11 115.8(15) . . ?
C10 C9 C14 120.1(12) . . ?
C10 C9 C7 121.2(12) . . ?
C14 C9 C7 118.7(13) . . ?
C9 C10 C11 120.5(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 117.6(13) . . ?
C10 C11 C8 123.4(13) . . ?
C12 C11 C8 118.9(13) . . ?
C13 C12 C11 123.4(13) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 116.4(13) . . ?
C12 C13 C1 124.2(12) . . ?
C14 C13 C1 119.5(13) . . ?
C9 C14 C13 122.0(13) . . ?
C9 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
O5 C15 O6 124.7(18) . . ?
O5 C15 C17 118.7(17) . . ?
O6 C15 C17 116.6(16) . . ?
O8 C16 O7 124.1(13) . . ?
O8 C16 C21 120.4(13) . . ?
O7 C16 C21 115.5(14) . . ?
C18 C17 C22 119.1(14) . . ?
C18 C17 C15 119.9(14) . . ?
C22 C17 C15 121.0(14) . . ?
C17 C18 C19 123.6(13) . . ?
C17 C18 H18 118.2 . . ?
C19 C18 H18 118.2 . . ?
C20 C19 C18 116.2(13) . . ?
C20 C19 C4 122.4(13) . . ?
C18 C19 C4 121.4(12) . . ?
C19 C20 C21 121.3(14) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.9(13) . . ?
C22 C21 C16 119.6(13) . . ?
C20 C21 C16 120.5(13) . . ?
C21 C22 C17 119.8(13) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
N1 C23 C24 123.9(18) . . ?
N1 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
C25 C24 C23 117.4(17) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C26 C25 C24 118.2(17) . . ?
C26 C25 C28 119.6(19) . . ?
C24 C25 C28 122.1(19) . . ?
C25 C26 C27 119.5(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N1 C27 C26 125.5(17) . . ?
N1 C27 H27 117.2 . . ?
C26 C27 H27 117.2 . . ?
C28 C28 C25 131(3) 2_567 . ?
C28 C28 H28 114.6 2_567 . ?
C25 C28 H28 114.6 . . ?
N2 C29 C30 122.4(14) . . ?
N2 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C30 C29 122.6(14) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 115.4(13) . . ?
C30 C31 C34 121.5(13) . . ?
C32 C31 C34 123.1(13) . . ?
C33 C32 C31 119.2(13) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
N2 C33 C32 123.9(13) . . ?
N2 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C34 C34 C31 124.7(18) 2_466 . ?
C34 C34 H34 117.7 2_466 . ?
C31 C34 H34 117.7 . . ?

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
O7 Co1 N1 C27 139.3(12) 1_466 . . . ?
O1 Co1 N1 C27 -50.9(12) . . . . ?
N2 Co1 N1 C27 42.9(12) . . . . ?
O9 Co1 N1 C27 -15(12) . . . . ?
O2 Co1 N1 C27 -109.4(12) . . . . ?
O7 Co1 N1 C23 -39.9(12) 1_466 . . . ?
O1 Co1 N1 C23 129.8(12) . . . . ?
N2 Co1 N1 C23 -136.4(12) . . . . ?
O9 Co1 N1 C23 165(11) . . . . ?
O2 Co1 N1 C23 71.3(12) . . . . ?
O7 Co1 N2 C29 -10.1(11) 1_466 . . . ?
O1 Co1 N2 C29 174.2(10) . . . . ?
N1 Co1 N2 C29 83.5(11) . . . . ?
O9 Co1 N2 C29 -98.3(10) . . . . ?
O2 Co1 N2 C29 176.8(9) . . . . ?
O7 Co1 N2 C33 168.7(10) 1_466 . . . ?
O1 Co1 N2 C33 -7.0(10) . . . . ?
N1 Co1 N2 C33 -97.7(10) . . . . ?
O9 Co1 N2 C33 80.5(10) . . . . ?
O2 Co1 N2 C33 -4.4(15) . . . . ?
O7 Co1 O1 C7 18(2) 1_466 . . . ?
N2 Co1 O1 C7 175.0(8) . . . . ?
N1 Co1 O1 C7 -93.6(8) . . . . ?
O9 Co1 O1 C7 87.6(8) . . . . ?
O2 Co1 O1 C7 -3.6(7) . . . . ?
O7 Co1 O2 C7 -172.0(8) 1_466 . . . ?
O1 Co1 O2 C7 3.7(8) . . . . ?
N2 Co1 O2 C7 0.6(13) . . . . ?
N1 Co1 O2 C7 94.2(9) . . . . ?
O9 Co1 O2 C7 -83.7(8) . . . . ?
C6 C1 C2 C3 1.8(19) . . . . ?
C13 C1 C2 C3 -177.2(12) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 -1.4(19) . . . . ?
C2 C3 C4 C19 -179.9(13) . . . . ?
C3 C4 C5 C6 1.0(19) . . . . ?
C19 C4 C5 C6 179.5(13) . . . . ?
C4 C5 C6 C1 1(2) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
C13 C1 C6 C5 176.9(12) . . . . ?
Co1 O2 C7 O1 -6.0(12) . . . . ?
Co1 O2 C7 C9 175.1(12) . . . . ?
Co1 O1 C7 O2 6.5(13) . . . . ?
Co1 O1 C7 C9 -174.5(10) . . . . ?
O2 C7 C9 C10 1(2) . . . . ?
O1 C7 C9 C10 -177.8(12) . . . . ?
O2 C7 C9 C14 -179.1(12) . . . . ?
O1 C7 C9 C14 2.0(18) . . . . ?
C14 C9 C10 C11 -0.7(19) . . . . ?
C7 C9 C10 C11 179.0(12) . . . . ?
C9 C10 C11 C12 1.4(19) . . . . ?
C9 C10 C11 C8 179.5(13) . . . . ?
O4 C8 C11 C10 -178.2(16) . . . . ?
O3 C8 C11 C10 2(2) . . . . ?
O4 C8 C11 C12 0(2) . . . . ?
O3 C8 C11 C12 -179.6(15) . . . . ?
C10 C11 C12 C13 -1(2) . . . . ?
C8 C11 C12 C13 -179.2(13) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C11 C12 C13 C1 -179.9(12) . . . . ?
C6 C1 C13 C12 33(2) . . . . ?
C2 C1 C13 C12 -147.8(13) . . . . ?
C6 C1 C13 C14 -146.7(13) . . . . ?
C2 C1 C13 C14 32.2(19) . . . . ?
C10 C9 C14 C13 0(2) . . . . ?
C7 C9 C14 C13 179.9(11) . . . . ?
C12 C13 C14 C9 0.7(19) . . . . ?
C1 C13 C14 C9 -179.3(11) . . . . ?
Co1 O7 C16 O8 12(2) 1_644 . . . ?
Co1 O7 C16 C21 -165.5(9) 1_644 . . . ?
O5 C15 C17 C18 -3(2) . . . . ?
O6 C15 C17 C18 176.4(15) . . . . ?
O5 C15 C17 C22 177.7(16) . . . . ?
O6 C15 C17 C22 -3(2) . . . . ?
C22 C17 C18 C19 2(2) . . . . ?
C15 C17 C18 C19 -176.9(13) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C17 C18 C19 C4 176.0(13) . . . . ?
C3 C4 C19 C20 144.9(13) . . . . ?
C5 C4 C19 C20 -34(2) . . . . ?
C3 C4 C19 C18 -33.3(19) . . . . ?
C5 C4 C19 C18 148.3(13) . . . . ?
C18 C19 C20 C21 0.0(19) . . . . ?
C4 C19 C20 C21 -178.3(12) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C19 C20 C21 C16 180.0(12) . . . . ?
O8 C16 C21 C22 175.0(13) . . . . ?
O7 C16 C21 C22 -7.6(18) . . . . ?
O8 C16 C21 C20 -3(2) . . . . ?
O7 C16 C21 C20 174.7(12) . . . . ?
C20 C21 C22 C17 -2(2) . . . . ?
C16 C21 C22 C17 179.9(12) . . . . ?
C18 C17 C22 C21 0(2) . . . . ?
C15 C17 C22 C21 179.3(13) . . . . ?
C27 N1 C23 C24 0(2) . . . . ?
Co1 N1 C23 C24 179.2(11) . . . . ?
N1 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C23 C24 C25 C28 -176.7(14) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C28 C25 C26 C27 178.0(14) . . . . ?
C23 N1 C27 C26 1(2) . . . . ?
Co1 N1 C27 C26 -177.8(11) . . . . ?
C25 C26 C27 N1 -2(2) . . . . ?
C26 C25 C28 C28 -169(3) . . . 2_567 ?
C24 C25 C28 C28 9(4) . . . 2_567 ?
C33 N2 C29 C30 0(2) . . . . ?
Co1 N2 C29 C30 178.8(10) . . . . ?
N2 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C29 C30 C31 C34 178.9(13) . . . . ?
C30 C31 C32 C33 -1(2) . . . . ?
C34 C31 C32 C33 -179.1(13) . . . . ?
C29 N2 C33 C32 0(2) . . . . ?
Co1 N2 C33 C32 -179.2(11) . . . . ?
C31 C32 C33 N2 1(2) . . . . ?
C30 C31 C34 C34 -175.1(17) . . . 2_466 ?
C32 C31 C34 C34 3(3) . . . 2_466 ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.942
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.179









