# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ligand
_database_code_depnum_ccdc_archive 'CCDC 1060987'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        L
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N6'
_chemical_formula_sum            'C28 H22 N6'
_chemical_formula_weight         442.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.4974(9)
_cell_length_b                   17.4158(16)
_cell_length_c                   25.769(2)
_cell_angle_alpha                80.532(5)
_cell_angle_beta                 84.709(4)
_cell_angle_gamma                89.933(4)
_cell_volume                     4185.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6305
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.85

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61560
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1564
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             15982
_reflns_number_gt                8112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0651P)²+12.2706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15982
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1044
_refine_ls_wR_factor_ref         0.3286
_refine_ls_wR_factor_gt          0.2681
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_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
N1 N 0.0582(6) 0.0387(3) 0.2570(2) 0.0531(14) Uani 1 1 d . . .
N2 N 0.3619(4) 0.0686(2) 0.02025(17) 0.0308(10) Uani 1 1 d . . .
N3 N 0.5106(4) 0.0590(2) -0.07237(17) 0.0326(10) Uani 1 1 d . . .
H3A H 0.5143 0.0262 -0.0426 0.039 Uiso 1 1 calc R . .
N4 N 0.4460(5) 0.9787(3) 0.7404(2) 0.0546(14) Uani 1 1 d . . .
N5 N 0.1472(4) 0.9355(2) 0.97950(17) 0.0331(10) Uani 1 1 d . . .
N6 N -0.0141(4) 0.9394(3) 1.06999(18) 0.0352(11) Uani 1 1 d . . .
H6A H -0.0215 0.9709 1.0400 0.042 Uiso 1 1 calc R . .
N7 N 0.4096(5) 0.7917(3) 0.24667(18) 0.0410(11) Uani 1 1 d . . .
N8 N 0.0889(5) 0.2055(3) 0.75411(18) 0.0419(12) Uani 1 1 d . . .
N9 N 0.1928(4) 0.5120(2) 0.43127(16) 0.0289(9) Uani 1 1 d . A .
H9B H 0.2378 0.5121 0.4596 0.035 Uiso 1 1 calc R . .
N10 N 0.1270(4) 0.4204(2) 0.52548(16) 0.0281(9) Uani 1 1 d . . .
N11 N 0.3192(4) 0.4913(2) 0.57425(16) 0.0301(10) Uani 1 1 d . A .
H11E H 0.2750 0.4910 0.5457 0.036 Uiso 1 1 calc R . .
N12 N 0.3825(4) 0.5844(2) 0.47974(16) 0.0298(10) Uani 1 1 d . A .
N13 N 0.4305(5) 0.4760(3) -0.2526(2) 0.0537(14) Uani 1 1 d . . .
N14 N 1.0735(6) 0.5378(3) 0.2603(2) 0.0521(13) Uani 1 1 d . . .
N15 N 0.6241(4) 0.4328(2) -0.01539(16) 0.0297(9) Uani 1 1 d . . .
N16 N 0.7322(4) 0.4385(2) 0.07669(17) 0.0313(10) Uani 1 1 d . . .
H16C H 0.7536 0.4703 0.0467 0.038 Uiso 1 1 calc R . .
N17 N 0.8882(4) 0.5655(2) 0.02472(16) 0.0281(9) Uani 1 1 d . B .
N18 N 0.7781(4) 0.5597(2) -0.06643(16) 0.0294(10) Uani 1 1 d . . .
H18C H 0.7584 0.5274 -0.0366 0.035 Uiso 1 1 calc R . .
N19 N 0.7242(5) 0.2960(3) 0.24431(18) 0.0416(11) Uani 1 1 d . . .
N20 N 0.7827(5) -0.2914(3) 0.75257(17) 0.0383(11) Uani 1 1 d . . .
N21 N 0.8461(4) 0.0126(2) 0.42815(16) 0.0303(10) Uani 1 1 d . C .
H21C H 0.7863 0.0129 0.4563 0.036 Uiso 1 1 calc R . .
N22 N 0.8636(4) -0.0786(2) 0.52284(17) 0.0308(10) Uani 1 1 d . . .
N23 N 0.6467(4) -0.0065(2) 0.57100(17) 0.0326(10) Uani 1 1 d . B .
H23C H 0.7063 -0.0071 0.5428 0.039 Uiso 1 1 calc R . .
N24 N 0.6311(4) 0.0859(2) 0.47617(17) 0.0314(10) Uani 1 1 d . B .
C1 C 0.0882(7) 0.0980(4) 0.2184(3) 0.0587(18) Uani 1 1 d . . .
H1A H 0.0581 0.1483 0.2239 0.070 Uiso 1 1 calc R . .
C2 C 0.1616(6) 0.0909(4) 0.1701(2) 0.0514(16) Uani 1 1 d . . .
H2A H 0.1753 0.1354 0.1433 0.062 Uiso 1 1 calc R . .
C3 C 0.2151(5) 0.0199(3) 0.1604(2) 0.0311(12) Uani 1 1 d . . .
C4 C 0.1869(7) -0.0403(4) 0.2026(2) 0.0495(16) Uani 1 1 d . . .
H4A H 0.2202 -0.0911 0.1997 0.059 Uiso 1 1 calc R . .
C5 C 0.1120(8) -0.0276(4) 0.2481(2) 0.0567(18) Uani 1 1 d . . .
H5A H 0.0975 -0.0709 0.2758 0.068 Uiso 1 1 calc R . .
C6 C 0.3018(5) 0.0109(3) 0.1114(2) 0.0292(11) Uani 1 1 d . . .
C7 C 0.2811(5) 0.0631(3) 0.0644(2) 0.0313(12) Uani 1 1 d . . .
H7A H 0.2023 0.0966 0.0652 0.038 Uiso 1 1 calc R . .
C8 C 0.3320(5) 0.1237(3) -0.0240(2) 0.0310(12) Uani 1 1 d . . .
C9 C 0.2350(6) 0.1838(3) -0.0227(2) 0.0372(13) Uani 1 1 d . . .
H9A H 0.1809 0.1882 0.0096 0.045 Uiso 1 1 calc R . .
C10 C 0.2166(6) 0.2368(3) -0.0676(2) 0.0381(13) Uani 1 1 d . . .
H10A H 0.1502 0.2775 -0.0662 0.046 Uiso 1 1 calc R . .
C11 C 0.2953(6) 0.2305(3) -0.1143(2) 0.0386(13) Uani 1 1 d . . .
H11A H 0.2822 0.2671 -0.1451 0.046 Uiso 1 1 calc R . .
C12 C 0.3921(6) 0.1725(3) -0.1173(2) 0.0381(13) Uani 1 1 d . . .
H12A H 0.4450 0.1688 -0.1499 0.046 Uiso 1 1 calc R . .
C13 C 0.4119(5) 0.1192(3) -0.0721(2) 0.0298(12) Uani 1 1 d . . .
C14 C 0.5986(5) 0.0469(3) -0.1131(2) 0.0332(12) Uani 1 1 d . . .
H14A H 0.5925 0.0804 -0.1459 0.040 Uiso 1 1 calc R . .
C15 C 0.4675(7) 0.9371(4) 0.7847(3) 0.0594(19) Uani 1 1 d . . .
H15A H 0.5447 0.9025 0.7841 0.071 Uiso 1 1 calc R . .
C16 C 0.3917(7) 0.9366(4) 0.8335(3) 0.0581(18) Uani 1 1 d . . .
H16A H 0.4181 0.9028 0.8638 0.070 Uiso 1 1 calc R . .
C17 C 0.2800(5) 0.9843(3) 0.8379(2) 0.0333(12) Uani 1 1 d . . .
C18 C 0.2471(8) 1.0279(4) 0.7913(3) 0.074(2) Uani 1 1 d U . .
H18A H 0.1680 1.0614 0.7909 0.089 Uiso 1 1 calc R . .
C19 C 0.3296(9) 1.0229(5) 0.7450(3) 0.083(2) Uani 1 1 d U . .
H19A H 0.3022 1.0532 0.7135 0.100 Uiso 1 1 calc R . .
C20 C 0.1960(5) 0.9900(3) 0.8877(2) 0.0331(12) Uani 1 1 d . . .
C21 C 0.2171(5) 0.9363(3) 0.9334(2) 0.0337(12) Uani 1 1 d . . .
H21A H 0.2872 0.8979 0.9304 0.040 Uiso 1 1 calc R . .
C22 C 0.1732(5) 0.8789(3) 1.0236(2) 0.0303(12) Uani 1 1 d . . .
C23 C 0.2788(5) 0.8223(3) 1.0234(2) 0.0352(12) Uani 1 1 d . . .
H23A H 0.3410 0.8218 0.9924 0.042 Uiso 1 1 calc R . .
C24 C 0.2932(6) 0.7679(3) 1.0674(2) 0.0406(14) Uani 1 1 d . . .
H24A H 0.3648 0.7299 1.0666 0.049 Uiso 1 1 calc R . .
C25 C 0.2046(6) 0.7680(3) 1.1127(2) 0.0423(14) Uani 1 1 d . . .
H25A H 0.2142 0.7295 1.1428 0.051 Uiso 1 1 calc R . .
C26 C 0.1024(5) 0.8235(3) 1.1145(2) 0.0385(13) Uani 1 1 d . . .
H26A H 0.0424 0.8236 1.1461 0.046 Uiso 1 1 calc R . .
C27 C 0.0860(5) 0.8795(3) 1.0704(2) 0.0314(12) Uani 1 1 d . . .
C28 C -0.0967(5) 0.9510(3) 1.1115(2) 0.0370(13) Uani 1 1 d . . .
H28A H -0.0884 0.9164 1.1436 0.044 Uiso 1 1 calc R . .
C31 C 0.3569(5) 0.6822(3) 0.3412(2) 0.0310(12) Uani 1 1 d . . .
C29 C 0.3810(6) 0.7149(3) 0.2455(2) 0.0335(7) Uani 0.840(3) 1 d PD A 1
H29A H 0.3795 0.6981 0.2123 0.040 Uiso 0.840(3) 1 calc PR A 1
C30 C 0.3542(6) 0.6617(3) 0.2911(2) 0.0335(7) Uani 0.840(3) 1 d PD A 1
H30A H 0.3332 0.6092 0.2884 0.040 Uiso 0.840(3) 1 calc PR A 1
C32 C 0.3947(6) 0.7619(3) 0.3414(2) 0.0335(7) Uani 0.840(3) 1 d PD A 1
H32A H 0.4027 0.7789 0.3742 0.040 Uiso 0.840(3) 1 calc PR A 1
C33 C 0.4195(6) 0.8142(3) 0.2954(2) 0.0335(7) Uani 0.840(3) 1 d PD A 1
H33A H 0.4439 0.8666 0.2970 0.040 Uiso 0.840(3) 1 calc PR A 1
C45 C 0.0178(5) 0.2828(4) 0.6734(2) 0.0320(7) Uani 0.840(3) 1 d PD A 1
H45A H -0.0516 0.2957 0.6493 0.038 Uiso 0.840(3) 1 calc PR A 1
C46 C -0.0142(5) 0.2289(4) 0.7182(2) 0.0320(7) Uani 0.840(3) 1 d PD A 1
H46A H -0.1068 0.2068 0.7254 0.038 Uiso 0.840(3) 1 calc PR A 1
C47 C 0.2164(5) 0.2405(4) 0.7433(2) 0.0320(7) Uani 0.840(3) 1 d PD A 1
H47A H 0.2861 0.2266 0.7673 0.038 Uiso 0.840(3) 1 calc PR A 1
C48 C 0.2506(5) 0.2955(4) 0.6994(2) 0.0320(7) Uani 0.840(3) 1 d PD A 1
H48A H 0.3430 0.3180 0.6936 0.038 Uiso 0.840(3) 1 calc PR A 1
C29' C 0.257(3) 0.7550(19) 0.2610(12) 0.0335(7) Uani 0.160(3) 1 d PD A 2
H29B H 0.1838 0.7707 0.2391 0.040 Uiso 0.160(3) 1 calc PR A 2
C30' C 0.233(3) 0.7020(19) 0.3039(12) 0.0335(7) Uani 0.160(3) 1 d PD A 2
H30B H 0.1431 0.6763 0.3122 0.040 Uiso 0.160(3) 1 calc PR A 2
C32' C 0.468(3) 0.7175(19) 0.3274(12) 0.0335(7) Uani 0.160(3) 1 d PD A 2
H32B H 0.5434 0.7063 0.3493 0.040 Uiso 0.160(3) 1 calc PR A 2
C33' C 0.494(3) 0.7723(19) 0.2825(12) 0.0335(7) Uani 0.160(3) 1 d PD A 2
H33B H 0.5836 0.7983 0.2776 0.040 Uiso 0.160(3) 1 calc PR A 2
C46' C 0.107(3) 0.1800(17) 0.7084(12) 0.0320(7) Uani 0.160(3) 1 d PD A 2
H46B H 0.1073 0.1259 0.7070 0.038 Uiso 0.160(3) 1 calc PR A 2
C45' C 0.126(3) 0.2342(16) 0.6630(12) 0.0320(7) Uani 0.160(3) 1 d PD A 2
H45B H 0.1225 0.2168 0.6301 0.038 Uiso 0.160(3) 1 calc PR A 2
C48' C 0.166(3) 0.3351(16) 0.7134(12) 0.0320(7) Uani 0.160(3) 1 d PD A 2
H48B H 0.1939 0.3863 0.7167 0.038 Uiso 0.160(3) 1 calc PR A 2
C47' C 0.141(3) 0.2814(16) 0.7590(12) 0.0320(7) Uani 0.160(3) 1 d PD A 2
H47B H 0.1573 0.2940 0.7925 0.038 Uiso 0.160(3) 1 calc PR A 2
C34 C 0.3264(5) 0.6254(3) 0.3898(2) 0.0302(11) Uani 1 1 d . A .
C35 C 0.2290(5) 0.5669(3) 0.3897(2) 0.0296(11) Uani 1 1 d . . .
H35A H 0.1851 0.5656 0.3582 0.035 Uiso 1 1 calc R A .
C36 C 0.0893(5) 0.4543(3) 0.43355(19) 0.0286(11) Uani 1 1 d . . .
C37 C 0.0235(5) 0.4426(3) 0.3894(2) 0.0343(12) Uani 1 1 d . A .
H37A H 0.0496 0.4741 0.3561 0.041 Uiso 1 1 calc R . .
C38 C -0.0787(6) 0.3860(3) 0.3936(2) 0.0394(13) Uani 1 1 d . . .
H38A H -0.1223 0.3777 0.3633 0.047 Uiso 1 1 calc R A .
C39 C -0.1182(5) 0.3411(3) 0.4420(2) 0.0361(13) Uani 1 1 d . A .
H39A H -0.1905 0.3025 0.4448 0.043 Uiso 1 1 calc R . .
C40 C -0.0546(5) 0.3513(3) 0.4860(2) 0.0341(12) Uani 1 1 d . . .
H40A H -0.0843 0.3204 0.5191 0.041 Uiso 1 1 calc R A .
C41 C 0.0528(5) 0.4064(3) 0.48266(19) 0.0268(11) Uani 1 1 d . A .
C42 C 0.1145(5) 0.3706(3) 0.56900(19) 0.0278(11) Uani 1 1 d . . .
H42A H 0.0546 0.3265 0.5706 0.033 Uiso 1 1 calc R . .
C43 C 0.1849(4) 0.3776(3) 0.61487(19) 0.0260(11) Uani 1 1 d . A .
C44 C 0.1526(5) 0.3193(3) 0.66274(19) 0.0264(11) Uani 1 1 d . . .
C49 C 0.2822(5) 0.4359(3) 0.6154(2) 0.0295(11) Uani 1 1 d . . .
H49A H 0.3257 0.4367 0.6471 0.035 Uiso 1 1 calc R A .
C50 C 0.4208(5) 0.5497(3) 0.5718(2) 0.0280(11) Uani 1 1 d . . .
C51 C 0.4874(5) 0.5619(3) 0.6158(2) 0.0355(12) Uani 1 1 d . A .
H51A H 0.4601 0.5313 0.6492 0.043 Uiso 1 1 calc R . .
C52 C 0.5923(5) 0.6177(3) 0.6113(2) 0.0397(14) Uani 1 1 d . . .
H52A H 0.6366 0.6257 0.6416 0.048 Uiso 1 1 calc R A .
C53 C 0.6328(5) 0.6621(3) 0.5628(2) 0.0395(14) Uani 1 1 d . A .
H53A H 0.7056 0.7004 0.5596 0.047 Uiso 1 1 calc R . .
C54 C 0.5676(5) 0.6507(3) 0.5187(2) 0.0348(12) Uani 1 1 d . . .
H54A H 0.5985 0.6804 0.4853 0.042 Uiso 1 1 calc R A .
C55 C 0.4586(5) 0.5971(3) 0.5223(2) 0.0307(12) Uani 1 1 d . A .
C56 C 0.3979(5) 0.6327(3) 0.4355(2) 0.0302(11) Uani 1 1 d . . .
H56A H 0.4607 0.6758 0.4332 0.036 Uiso 1 1 calc R A .
C57 C 0.3905(7) 0.4302(4) -0.2073(3) 0.063(2) Uani 1 1 d . . .
H57A H 0.3147 0.3946 -0.2072 0.076 Uiso 1 1 calc R . .
C58 C 0.4495(7) 0.4299(4) -0.1606(3) 0.064(2) Uani 1 1 d . . .
H58A H 0.4195 0.3917 -0.1308 0.077 Uiso 1 1 calc R . .
C59 C 0.5509(5) 0.4836(3) -0.1562(2) 0.0308(12) Uani 1 1 d . . .
C60 C 0.5820(9) 0.5359(4) -0.2021(3) 0.077(3) Uani 1 1 d . . .
H60A H 0.6468 0.5776 -0.2024 0.093 Uiso 1 1 calc R . .
C61 C 0.5214(8) 0.5290(4) -0.2473(3) 0.071(2) Uani 1 1 d . . .
H61A H 0.5484 0.5667 -0.2776 0.085 Uiso 1 1 calc R . .
C62 C 0.6139(5) 0.4898(3) -0.1069(2) 0.0289(11) Uani 1 1 d . . .
C63 C 0.5703(5) 0.4363(3) -0.0602(2) 0.0298(11) Uani 1 1 d . . .
H63A H 0.4963 0.4004 -0.0620 0.036 Uiso 1 1 calc R . .
C64 C 0.5740(5) 0.3769(3) 0.0283(2) 0.0286(11) Uani 1 1 d . . .
C65 C 0.4747(5) 0.3182(3) 0.0274(2) 0.0353(12) Uani 1 1 d . . .
H65A H 0.4338 0.3152 -0.0045 0.042 Uiso 1 1 calc R . .
C66 C 0.4348(6) 0.2645(3) 0.0720(2) 0.0391(13) Uani 1 1 d . . .
H66A H 0.3673 0.2248 0.0706 0.047 Uiso 1 1 calc R . .
C67 C 0.4932(5) 0.2687(3) 0.1185(2) 0.0368(13) Uani 1 1 d . . .
H67A H 0.4655 0.2317 0.1492 0.044 Uiso 1 1 calc R . .
C68 C 0.5910(5) 0.3256(3) 0.1210(2) 0.0355(12) Uani 1 1 d . . .
H68A H 0.6304 0.3280 0.1532 0.043 Uiso 1 1 calc R . .
C69 C 0.6326(5) 0.3801(3) 0.07615(19) 0.0264(11) Uani 1 1 d . . .
C70 C 0.7980(5) 0.4513(3) 0.1176(2) 0.0309(12) Uani 1 1 d . . .
H70A H 0.7751 0.4178 0.1503 0.037 Uiso 1 1 calc R . .
C71 C 0.8971(5) 0.5092(3) 0.11643(19) 0.0290(11) Uani 1 1 d . B .
C72 C 0.9591(5) 0.5185(3) 0.1654(2) 0.0308(12) Uani 1 1 d . . .
C73 C 0.9832(8) 0.4553(3) 0.2057(3) 0.0421(9) Uani 0.833(4) 1 d PD B 1
H73A H 0.9605 0.4039 0.2010 0.050 Uiso 0.833(4) 1 calc PR B 1
C74 C 1.0394(8) 0.4669(3) 0.2519(3) 0.0421(9) Uani 0.833(4) 1 d PD B 1
H74A H 1.0537 0.4231 0.2781 0.050 Uiso 0.833(4) 1 calc PR B 1
C75 C 1.0585(8) 0.6026(3) 0.2209(3) 0.0421(9) Uani 0.833(4) 1 d PD B 1
H75A H 1.0871 0.6529 0.2257 0.050 Uiso 0.833(4) 1 calc PR B 1
C76 C 1.0022(8) 0.5925(3) 0.1754(3) 0.0421(9) Uani 0.833(4) 1 d PD B 1
H76A H 0.9914 0.6369 0.1493 0.050 Uiso 0.833(4) 1 calc PR B 1
C73' C 0.880(3) 0.4754(18) 0.2140(12) 0.0421(9) Uani 0.167(4) 1 d PD B 2
H73B H 0.7912 0.4505 0.2133 0.050 Uiso 0.167(4) 1 calc PR B 2
C74' C 0.942(4) 0.4742(18) 0.2583(12) 0.0421(9) Uani 0.167(4) 1 d PD B 2
H74B H 0.9116 0.4375 0.2888 0.050 Uiso 0.167(4) 1 calc PR B 2
C75' C 1.119(4) 0.5664(19) 0.2143(13) 0.0421(9) Uani 0.167(4) 1 d PD B 2
H75B H 1.2045 0.5955 0.2110 0.050 Uiso 0.167(4) 1 calc PR B 2
C76' C 1.064(3) 0.562(2) 0.1684(13) 0.0421(9) Uani 0.167(4) 1 d PD B 2
H76B H 1.1054 0.5931 0.1370 0.050 Uiso 0.167(4) 1 calc PR B 2
C77 C 0.9406(5) 0.5622(3) 0.0695(2) 0.0274(11) Uani 1 1 d . . .
H77A H 1.0144 0.5982 0.0712 0.033 Uiso 1 1 calc R B .
C78 C 0.9373(5) 0.6218(3) -0.01921(19) 0.0262(11) Uani 1 1 d . . .
C79 C 1.0388(5) 0.6794(3) -0.0186(2) 0.0336(12) Uani 1 1 d . B .
H79A H 1.0828 0.6811 0.0129 0.040 Uiso 1 1 calc R . .
C80 C 1.0762(5) 0.7339(3) -0.0628(2) 0.0363(13) Uani 1 1 d . . .
H80A H 1.1454 0.7728 -0.0616 0.044 Uiso 1 1 calc R B .
C81 C 1.0130(5) 0.7321(3) -0.1088(2) 0.0327(12) Uani 1 1 d . B .
H81A H 1.0383 0.7700 -0.1392 0.039 Uiso 1 1 calc R . .
C82 C 0.9135(5) 0.6754(3) -0.1105(2) 0.0341(12) Uani 1 1 d . . .
H82A H 0.8701 0.6745 -0.1422 0.041 Uiso 1 1 calc R B .
C83 C 0.8761(5) 0.6195(3) -0.06648(19) 0.0268(11) Uani 1 1 d . B .
C84 C 0.7126(5) 0.5477(3) -0.10752(19) 0.0273(11) Uani 1 1 d . . .
H84A H 0.7355 0.5817 -0.1400 0.033 Uiso 1 1 calc R . .
C87 C 0.7293(5) 0.1845(3) 0.33796(19) 0.0261(11) Uani 1 1 d . . .
C85 C 0.7581(6) 0.2181(3) 0.2426(2) 0.0347(8) Uani 0.853(5) 1 d PD C 1
H85A H 0.7797 0.2020 0.2093 0.042 Uiso 0.853(5) 1 calc PR C 1
C86 C 0.7608(6) 0.1649(3) 0.2876(2) 0.0347(8) Uani 0.853(5) 1 d PD C 1
H86A H 0.7848 0.1127 0.2848 0.042 Uiso 0.853(5) 1 calc PR C 1
C88 C 0.6970(6) 0.2641(3) 0.3390(2) 0.0347(8) Uani 0.853(5) 1 d PD C 1
H88A H 0.6738 0.2808 0.3720 0.042 Uiso 0.853(5) 1 calc PR C 1
C89 C 0.6990(6) 0.3172(3) 0.2931(2) 0.0347(8) Uani 0.853(5) 1 d PD C 1
H89A H 0.6822 0.3703 0.2954 0.042 Uiso 0.853(5) 1 calc PR C 1
C85' C 0.823(3) 0.259(2) 0.2543(14) 0.0347(8) Uani 0.147(5) 1 d PD C 2
C86' C 0.841(3) 0.204(2) 0.2983(13) 0.0347(8) Uani 0.147(5) 1 d PD C 2
H86B H 0.9299 0.1789 0.3018 0.042 Uiso 0.147(5) 1 calc PR C 2
C88' C 0.597(3) 0.215(2) 0.3282(14) 0.0347(8) Uani 0.147(5) 1 d PD C 2
H88B H 0.5170 0.1984 0.3525 0.042 Uiso 0.147(5) 1 calc PR C 2
C89' C 0.578(3) 0.271(2) 0.2831(13) 0.0347(8) Uani 0.147(5) 1 d PD C 2
H89B H 0.4882 0.2926 0.2756 0.042 Uiso 0.147(5) 1 calc PR C 2
C90 C 0.7335(5) 0.1270(3) 0.38643(19) 0.0286(11) Uani 1 1 d . C .
C91 C 0.8314(5) 0.0678(3) 0.3865(2) 0.0299(11) Uani 1 1 d . . .
H91A H 0.8915 0.0665 0.3551 0.036 Uiso 1 1 calc R C .
C92 C 0.9478(5) -0.0455(3) 0.43104(19) 0.0266(11) Uani 1 1 d . . .
C93 C 1.0355(5) -0.0572(3) 0.3866(2) 0.0358(12) Uani 1 1 d . C .
H93A H 1.0260 -0.0259 0.3533 0.043 Uiso 1 1 calc R . .
C94 C 1.1361(5) -0.1145(3) 0.3915(2) 0.0383(13) Uani 1 1 d . . .
H94A H 1.1954 -0.1229 0.3613 0.046 Uiso 1 1 calc R C .
C95 C 1.1514(5) -0.1595(3) 0.4398(2) 0.0365(13) Uani 1 1 d . C .
H95A H 1.2214 -0.1986 0.4429 0.044 Uiso 1 1 calc R . .
C96 C 1.0650(5) -0.1479(3) 0.4838(2) 0.0358(13) Uani 1 1 d . . .
H96A H 1.0778 -0.1781 0.5172 0.043 Uiso 1 1 calc R C .
C97 C 0.9588(5) -0.0921(3) 0.4798(2) 0.0301(11) Uani 1 1 d . C .
C98 C 0.8531(5) -0.1280(3) 0.5666(2) 0.0302(11) Uani 1 1 d . . .
H98A H 0.9117 -0.1725 0.5684 0.036 Uiso 1 1 calc R . .
C99 C 0.7598(5) -0.1207(3) 0.6123(2) 0.0301(11) Uani 1 1 d . B .
C100 C 0.7671(5) -0.1787(3) 0.6604(2) 0.0316(12) Uani 1 1 d . . .
C101 C 0.8882(6) -0.2154(4) 0.6731(2) 0.0325(7) Uani 0.833(4) 1 d P B 1
H10B H 0.9726 -0.2037 0.6504 0.039 Uiso 0.833(4) 1 calc PR B 1
C102 C 0.8910(6) -0.2696(4) 0.7186(2) 0.0325(7) Uani 0.833(4) 1 d P B 1
H10C H 0.9791 -0.2930 0.7256 0.039 Uiso 0.833(4) 1 calc PR B 1
C103 C 0.6580(6) -0.2564(4) 0.7404(2) 0.0325(7) Uani 0.833(4) 1 d P B 1
H10D H 0.5757 -0.2712 0.7638 0.039 Uiso 0.833(4) 1 calc PR B 1
C104 C 0.6441(6) -0.2011(4) 0.6965(2) 0.0325(7) Uani 0.833(4) 1 d P B 1
H10E H 0.5551 -0.1782 0.6902 0.039 Uiso 0.833(4) 1 calc PR B 1
C01' C 0.826(3) -0.2589(18) 0.6558(12) 0.0325(7) Uani 0.167(4) 1 d P B 2
H01A H 0.7710 -0.2825 0.6316 0.039 Uiso 0.167(4) 1 calc PR B 2
H01B H 0.9250 -0.2522 0.6393 0.039 Uiso 0.167(4) 1 calc PR B 2
C02' C 0.826(3) -0.3094(19) 0.7017(12) 0.0325(7) Uani 0.167(4) 1 d P B 2
H02A H 0.8575 -0.3608 0.6998 0.039 Uiso 0.167(4) 1 calc PR B 2
C03' C 0.767(3) -0.2131(18) 0.7536(12) 0.0325(7) Uani 0.167(4) 1 d P B 2
H03A H 0.7598 -0.1956 0.7868 0.039 Uiso 0.167(4) 1 calc PR B 2
C04' C 0.760(3) -0.1598(19) 0.7087(12) 0.0325(7) Uani 0.167(4) 1 d P B 2
H04A H 0.7495 -0.1065 0.7120 0.039 Uiso 0.167(4) 1 calc PR B 2
C105 C 0.6622(5) -0.0615(3) 0.6123(2) 0.0323(12) Uani 1 1 d . . .
H10F H 0.6026 -0.0602 0.6439 0.039 Uiso 1 1 calc R B .
C106 C 0.5453(5) 0.0525(3) 0.5675(2) 0.0288(11) Uani 1 1 d . . .
C107 C 0.4559(5) 0.0644(3) 0.6118(2) 0.0385(13) Uani 1 1 d . B .
H10G H 0.4653 0.0335 0.6453 0.046 Uiso 1 1 calc R . .
C108 C 0.3550(6) 0.1208(3) 0.6067(2) 0.0407(14) Uani 1 1 d . . .
H10H H 0.2969 0.1300 0.6370 0.049 Uiso 1 1 calc R B .
C109 C 0.3371(5) 0.1643(3) 0.5579(2) 0.0378(13) Uani 1 1 d . B .
H10I H 0.2644 0.2018 0.5543 0.045 Uiso 1 1 calc R . .
C110 C 0.4259(5) 0.1527(3) 0.5143(2) 0.0362(13) Uani 1 1 d . . .
H11B H 0.4132 0.1826 0.4808 0.043 Uiso 1 1 calc R B .
C111 C 0.5332(5) 0.0986(3) 0.5184(2) 0.0306(12) Uani 1 1 d . B .
C112 C 0.6403(5) 0.1344(3) 0.4319(2) 0.0296(11) Uani 1 1 d . . .
H11C H 0.5803 0.1782 0.4297 0.035 Uiso 1 1 calc R C .


_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
N1 C5 1.308(8) . ?
N1 C1 1.323(8) . ?
N2 C7 1.303(6) . ?
N2 C8 1.416(6) . ?
N3 C14 1.326(6) . ?
N3 C13 1.405(6) . ?
N4 C15 1.281(8) . ?
N4 C19 1.353(9) . ?
N5 C21 1.305(7) . ?
N5 C22 1.417(7) . ?
N6 C28 1.310(7) . ?
N6 C27 1.408(6) . ?
N7 C33' 1.28(3) . ?
N7 C29 1.371(7) . ?
N7 C33 1.387(7) . ?
N7 C29' 1.57(3) . ?
N8 C46' 1.32(3) . ?
N8 C47 1.342(7) . ?
N8 C46 1.422(7) . ?
N8 C47' 1.44(3) . ?
N9 C35 1.332(6) . ?
N9 C36 1.397(6) . ?
N10 C42 1.296(6) . ?
N10 C41 1.417(6) . ?
N11 C49 1.332(6) . ?
N11 C50 1.393(6) . ?
N12 C56 1.298(6) . ?
N12 C55 1.415(6) . ?
N13 C61 1.297(8) . ?
N13 C57 1.323(8) . ?
N14 C75' 1.25(3) . ?
N14 C74 1.334(7) . ?
N14 C75 1.405(8) . ?
N14 C74' 1.68(3) . ?
N15 C63 1.298(6) . ?
N15 C64 1.409(6) . ?
N16 C70 1.323(6) . ?
N16 C69 1.393(6) . ?
N17 C77 1.290(6) . ?
N17 C78 1.414(6) . ?
N18 C84 1.322(6) . ?
N18 C83 1.396(6) . ?
N19 C85' 1.16(3) . ?
N19 C89 1.368(7) . ?
N19 C85 1.401(7) . ?
N19 C89' 1.65(3) . ?
N20 C102 1.301(7) . ?
N20 C103 1.370(7) . ?
N20 C03' 1.38(3) . ?
N20 C02' 1.42(3) . ?
N21 C91 1.335(6) . ?
N21 C92 1.396(6) . ?
N22 C98 1.297(6) . ?
N22 C97 1.415(6) . ?
N23 C105 1.330(6) . ?
N23 C106 1.405(6) . ?
N24 C112 1.298(6) . ?
N24 C111 1.410(6) . ?
C1 C2 1.394(8) . ?
C2 C3 1.387(7) . ?
C3 C4 1.387(8) . ?
C3 C6 1.474(7) . ?
C4 C5 1.365(8) . ?
C6 C14 1.378(7) 2_655 ?
C6 C7 1.419(7) . ?
C8 C9 1.396(7) . ?
C8 C13 1.406(7) . ?
C9 C10 1.382(7) . ?
C10 C11 1.377(8) . ?
C11 C12 1.372(7) . ?
C12 C13 1.392(7) . ?
C14 C6 1.378(7) 2_655 ?
C15 C16 1.389(9) . ?
C16 C17 1.354(8) . ?
C17 C18 1.374(9) . ?
C17 C20 1.465(7) . ?
C18 C19 1.381(10) . ?
C20 C28 1.395(7) 2_577 ?
C20 C21 1.408(7) . ?
C22 C27 1.400(7) . ?
C22 C23 1.406(7) . ?
C23 C24 1.368(7) . ?
C24 C25 1.375(8) . ?
C25 C26 1.372(7) . ?
C26 C27 1.392(7) . ?
C28 C20 1.395(7) 2_577 ?
C31 C32' 1.22(3) . ?
C31 C30 1.398(7) . ?
C31 C32 1.436(7) . ?
C31 C34 1.469(7) . ?
C31 C30' 1.59(3) . ?
C29 C30 1.375(8) . ?
C32 C33 1.372(8) . ?
C45 C46 1.374(8) . ?
C45 C44 1.413(7) . ?
C47 C48 1.372(8) . ?
C48 C44 1.400(7) . ?
C29' C30' 1.32(4) . ?
C32' C33' 1.37(4) . ?
C46' C45' 1.37(4) . ?
C45' C44 1.50(3) . ?
C48' C47' 1.38(4) . ?
C48' C44 1.40(3) . ?
C34 C35 1.377(7) . ?
C34 C56 1.436(7) . ?
C36 C37 1.391(7) . ?
C36 C41 1.411(7) . ?
C37 C38 1.369(7) . ?
C38 C39 1.377(8) . ?
C39 C40 1.370(7) . ?
C40 C41 1.388(7) . ?
C42 C43 1.432(6) . ?
C43 C49 1.377(6) . ?
C43 C44 1.472(7) . ?
C50 C51 1.392(7) . ?
C50 C55 1.416(7) . ?
C51 C52 1.377(7) . ?
C52 C53 1.380(8) . ?
C53 C54 1.384(7) . ?
C54 C55 1.382(7) . ?
C57 C58 1.375(9) . ?
C58 C59 1.368(7) . ?
C59 C60 1.379(8) . ?
C59 C62 1.471(7) . ?
C60 C61 1.367(8) . ?
C62 C84 1.374(7) . ?
C62 C63 1.425(7) . ?
C64 C65 1.396(7) . ?
C64 C69 1.407(7) . ?
C65 C66 1.380(7) . ?
C66 C67 1.378(7) . ?
C67 C68 1.373(7) . ?
C68 C69 1.395(7) . ?
C70 C71 1.376(7) . ?
C71 C77 1.424(7) . ?
C71 C72 1.472(7) . ?
C72 C76' 1.27(3) . ?
C72 C73 1.417(8) . ?
C72 C76 1.423(7) . ?
C72 C73' 1.49(3) . ?
C73 C74 1.393(9) . ?
C75 C76 1.369(9) . ?
C73' C74' 1.33(4) . ?
C75' C76' 1.35(5) . ?
C78 C79 1.396(6) . ?
C78 C83 1.404(7) . ?
C79 C80 1.376(7) . ?
C80 C81 1.382(7) . ?
C81 C82 1.377(7) . ?
C82 C83 1.388(7) . ?
C87 C88' 1.40(3) . ?
C87 C86 1.401(7) . ?
C87 C86' 1.40(3) . ?
C87 C88 1.423(7) . ?
C87 C90 1.470(7) . ?
C85 C86 1.362(9) . ?
C88 C89 1.375(9) . ?
C85' C86' 1.38(5) . ?
C88' C89' 1.41(5) . ?
C90 C91 1.388(7) . ?
C90 C112 1.425(7) . ?
C92 C97 1.392(7) . ?
C92 C93 1.395(7) . ?
C93 C94 1.379(7) . ?
C94 C95 1.378(8) . ?
C95 C96 1.379(7) . ?
C96 C97 1.398(7) . ?
C98 C99 1.430(7) . ?
C99 C105 1.386(7) . ?
C99 C100 1.473(7) . ?
C100 C04' 1.33(3) . ?
C100 C101 1.356(8) . ?
C100 C104 1.436(7) . ?
C100 C01' 1.52(3) . ?
C101 C102 1.381(9) . ?
C103 C104 1.375(9) . ?
C01' C02' 1.35(4) . ?
C03' C04' 1.37(4) . ?
C106 C111 1.397(7) . ?
C106 C107 1.403(7) . ?
C107 C108 1.370(7) . ?
C108 C109 1.382(8) . ?
C109 C110 1.384(7) . ?
C110 C111 1.387(7) . ?

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
C5 N1 C1 114.7(5) . . ?
C7 N2 C8 120.1(4) . . ?
C14 N3 C13 126.2(5) . . ?
C15 N4 C19 111.3(6) . . ?
C21 N5 C22 121.4(4) . . ?
C28 N6 C27 124.1(5) . . ?
C33' N7 C29 90.7(15) . . ?
C33' N7 C33 47.9(14) . . ?
C29 N7 C33 118.1(5) . . ?
C33' N7 C29' 113.9(16) . . ?
C29 N7 C29' 57.4(12) . . ?
C33 N7 C29' 95.1(11) . . ?
C46' N8 C47 88.9(13) . . ?
C46' N8 C46 64.2(13) . . ?
C47 N8 C46 117.1(5) . . ?
C46' N8 C47' 120.5(17) . . ?
C47 N8 C47' 46.7(12) . . ?
C46 N8 C47' 98.7(13) . . ?
C35 N9 C36 125.4(4) . . ?
C42 N10 C41 119.0(4) . . ?
C49 N11 C50 126.5(4) . . ?
C56 N12 C55 119.7(4) . . ?
C61 N13 C57 112.7(5) . . ?
C75' N14 C74 98.6(15) . . ?
C75' N14 C75 38.1(17) . . ?
C74 N14 C75 119.7(5) . . ?
C75' N14 C74' 109.0(15) . . ?
C74 N14 C74' 33.8(12) . . ?
C75 N14 C74' 107.9(13) . . ?
C63 N15 C64 120.3(4) . . ?
C70 N16 C69 126.8(5) . . ?
C77 N17 C78 120.8(4) . . ?
C84 N18 C83 125.4(4) . . ?
C85' N19 C89 95.6(17) . . ?
C85' N19 C85 46.5(17) . . ?
C89 N19 C85 117.2(5) . . ?
C85' N19 C89' 115.7(19) . . ?
C89 N19 C89' 57.4(12) . . ?
C85 N19 C89' 92.1(12) . . ?
C102 N20 C103 115.0(5) . . ?
C102 N20 C03' 85.0(13) . . ?
C103 N20 C03' 60.2(12) . . ?
C102 N20 C02' 47.1(12) . . ?
C103 N20 C02' 97.5(13) . . ?
C03' N20 C02' 114.2(19) . . ?
C91 N21 C92 125.9(4) . . ?
C98 N22 C97 120.1(4) . . ?
C105 N23 C106 127.0(5) . . ?
C112 N24 C111 120.1(4) . . ?
N1 C1 C2 123.6(6) . . ?
C3 C2 C1 121.1(6) . . ?
C2 C3 C4 113.6(5) . . ?
C2 C3 C6 122.9(5) . . ?
C4 C3 C6 123.4(5) . . ?
C5 C4 C3 120.8(6) . . ?
N1 C5 C4 126.0(6) . . ?
C14 C6 C7 122.5(5) 2_655 . ?
C14 C6 C3 118.9(5) 2_655 . ?
C7 C6 C3 118.6(4) . . ?
N2 C7 C6 125.1(5) . . ?
C9 C8 C13 118.3(5) . . ?
C9 C8 N2 124.9(5) . . ?
C13 C8 N2 116.7(4) . . ?
C10 C9 C8 120.9(5) . . ?
C11 C10 C9 119.6(5) . . ?
C12 C11 C10 121.4(5) . . ?
C11 C12 C13 119.3(5) . . ?
C12 C13 N3 122.2(5) . . ?
C12 C13 C8 120.5(5) . . ?
N3 C13 C8 117.3(5) . . ?
N3 C14 C6 124.7(5) . 2_655 ?
N4 C15 C16 127.9(6) . . ?
C17 C16 C15 119.9(6) . . ?
C16 C17 C18 115.1(6) . . ?
C16 C17 C20 124.3(5) . . ?
C18 C17 C20 120.6(5) . . ?
C17 C18 C19 119.6(7) . . ?
N4 C19 C18 125.9(8) . . ?
C28 C20 C21 121.6(5) 2_577 . ?
C28 C20 C17 118.8(5) 2_577 . ?
C21 C20 C17 119.5(5) . . ?
N5 C21 C20 124.6(5) . . ?
C27 C22 C23 118.2(5) . . ?
C27 C22 N5 117.1(4) . . ?
C23 C22 N5 124.7(5) . . ?
C24 C23 C22 120.8(5) . . ?
C23 C24 C25 120.4(5) . . ?
C26 C25 C24 120.2(5) . . ?
C25 C26 C27 120.4(5) . . ?
C26 C27 C22 119.9(5) . . ?
C26 C27 N6 123.4(5) . . ?
C22 C27 N6 116.7(5) . . ?
N6 C28 C20 125.3(5) . 2_577 ?
C32' C31 C30 90.8(15) . . ?
C32' C31 C32 49.3(15) . . ?
C30 C31 C32 115.1(5) . . ?
C32' C31 C34 125.8(15) . . ?
C30 C31 C34 122.0(5) . . ?
C32 C31 C34 122.8(5) . . ?
C32' C31 C30' 116.6(17) . . ?
C30 C31 C30' 55.0(11) . . ?
C32 C31 C30' 95.2(12) . . ?
C34 C31 C30' 117.6(12) . . ?
N7 C29 C30 121.7(5) . . ?
C29 C30 C31 122.2(5) . . ?
C33 C32 C31 121.6(5) . . ?
C32 C33 N7 121.1(5) . . ?
C46 C45 C44 120.9(5) . . ?
C45 C46 N8 121.1(5) . . ?
N8 C47 C48 123.0(5) . . ?
C47 C48 C44 121.6(5) . . ?
C30' C29' N7 119(2) . . ?
C29' C30' C31 118(2) . . ?
C31 C32' C33' 125(2) . . ?
N7 C33' C32' 126(2) . . ?
N8 C46' C45' 118(2) . . ?
C46' C45' C44 123(2) . . ?
C47' C48' C44 124(2) . . ?
C48' C47' N8 118(2) . . ?
C35 C34 C56 122.4(5) . . ?
C35 C34 C31 118.3(5) . . ?
C56 C34 C31 119.3(4) . . ?
N9 C35 C34 123.9(5) . . ?
C37 C36 N9 122.3(5) . . ?
C37 C36 C41 119.8(5) . . ?
N9 C36 C41 117.9(4) . . ?
C38 C37 C36 120.2(5) . . ?
C37 C38 C39 120.0(5) . . ?
C40 C39 C38 120.8(5) . . ?
C39 C40 C41 120.6(5) . . ?
C40 C41 C36 118.4(4) . . ?
C40 C41 N10 125.0(5) . . ?
C36 C41 N10 116.5(4) . . ?
N10 C42 C43 124.4(5) . . ?
C49 C43 C42 122.4(5) . . ?
C49 C43 C44 119.3(4) . . ?
C42 C43 C44 118.3(4) . . ?
C48' C44 C48 47.8(12) . . ?
C48' C44 C45 97.3(13) . . ?
C48 C44 C45 116.2(5) . . ?
C48' C44 C43 122.6(13) . . ?
C48 C44 C43 123.5(4) . . ?
C45 C44 C43 120.3(4) . . ?
C48' C44 C45' 111.8(15) . . ?
C48 C44 C45' 86.3(12) . . ?
C45 C44 C45' 55.8(12) . . ?
C43 C44 C45' 124.8(12) . . ?
N11 C49 C43 124.1(4) . . ?
C51 C50 N11 122.5(5) . . ?
C51 C50 C55 119.5(5) . . ?
N11 C50 C55 118.1(4) . . ?
C52 C51 C50 120.8(5) . . ?
C51 C52 C53 119.8(5) . . ?
C52 C53 C54 120.1(5) . . ?
C55 C54 C53 121.4(5) . . ?
C54 C55 N12 124.8(5) . . ?
C54 C55 C50 118.3(5) . . ?
N12 C55 C50 116.8(4) . . ?
N12 C56 C34 124.3(5) . . ?
N13 C57 C58 125.4(6) . . ?
C59 C58 C57 121.1(6) . . ?
C58 C59 C60 113.0(5) . . ?
C58 C59 C62 124.4(5) . . ?
C60 C59 C62 122.4(5) . . ?
C61 C60 C59 121.2(6) . . ?
N13 C61 C60 126.2(6) . . ?
C84 C62 C63 122.1(5) . . ?
C84 C62 C59 118.7(5) . . ?
C63 C62 C59 119.2(4) . . ?
N15 C63 C62 124.9(5) . . ?
C65 C64 C69 118.2(5) . . ?
C65 C64 N15 125.3(5) . . ?
C69 C64 N15 116.5(4) . . ?
C66 C65 C64 121.2(5) . . ?
C67 C66 C65 119.7(5) . . ?
C68 C67 C66 120.7(5) . . ?
C67 C68 C69 120.1(5) . . ?
N16 C69 C68 122.1(4) . . ?
N16 C69 C64 117.9(4) . . ?
C68 C69 C64 120.0(4) . . ?
N16 C70 C71 125.1(5) . . ?
C70 C71 C77 122.2(5) . . ?
C70 C71 C72 119.5(5) . . ?
C77 C71 C72 118.3(4) . . ?
C76' C72 C73 100.1(17) . . ?
C76' C72 C76 34.7(16) . . ?
C73 C72 C76 114.6(5) . . ?
C76' C72 C71 125.6(15) . . ?
C73 C72 C71 123.4(5) . . ?
C76 C72 C71 122.0(5) . . ?
C76' C72 C73' 120.8(17) . . ?
C73 C72 C73' 42.6(14) . . ?
C76 C72 C73' 109.1(13) . . ?
C71 C72 C73' 113.5(13) . . ?
C74 C73 C72 121.5(5) . . ?
N14 C74 C73 121.6(5) . . ?
C76 C75 N14 119.5(5) . . ?
C75 C76 C72 123.0(5) . . ?
C74' C73' C72 115(2) . . ?
C73' C74' N14 120(2) . . ?
N14 C75' C76' 129(3) . . ?
C72 C76' C75' 123(3) . . ?
N17 C77 C71 125.5(4) . . ?
C79 C78 C83 118.5(5) . . ?
C79 C78 N17 125.0(4) . . ?
C83 C78 N17 116.5(4) . . ?
C80 C79 C78 121.0(5) . . ?
C79 C80 C81 120.0(5) . . ?
C82 C81 C80 120.0(5) . . ?
C81 C82 C83 120.6(5) . . ?
C82 C83 N18 123.0(4) . . ?
C82 C83 C78 119.8(4) . . ?
N18 C83 C78 117.2(4) . . ?
N18 C84 C62 125.1(5) . . ?
C88' C87 C86 95.6(14) . . ?
C88' C87 C86' 117.7(18) . . ?
C86 C87 C86' 46.3(14) . . ?
C88' C87 C88 57.4(14) . . ?
C86 C87 C88 115.5(5) . . ?
C86' C87 C88 92.5(15) . . ?
C88' C87 C90 115.8(15) . . ?
C86 C87 C90 122.1(5) . . ?
C86' C87 C90 126.0(14) . . ?
C88 C87 C90 122.4(5) . . ?
C86 C85 N19 121.5(5) . . ?
C85 C86 C87 122.3(5) . . ?
C89 C88 C87 121.1(5) . . ?
N19 C89 C88 122.3(5) . . ?
N19 C85' C86' 129(3) . . ?
C85' C86' C87 120(2) . . ?
C87 C88' C89' 122(2) . . ?
C88' C89' N19 114(2) . . ?
C91 C90 C112 122.0(5) . . ?
C91 C90 C87 118.3(4) . . ?
C112 C90 C87 119.7(4) . . ?
N21 C91 C90 123.9(5) . . ?
C97 C92 C93 120.7(5) . . ?
C97 C92 N21 117.9(4) . . ?
C93 C92 N21 121.4(4) . . ?
C94 C93 C92 119.4(5) . . ?
C95 C94 C93 120.6(5) . . ?
C94 C95 C96 120.0(5) . . ?
C95 C96 C97 120.8(5) . . ?
C92 C97 C96 118.4(5) . . ?
C92 C97 N22 117.7(4) . . ?
C96 C97 N22 123.9(5) . . ?
N22 C98 C99 124.8(5) . . ?
C105 C99 C98 122.1(5) . . ?
C105 C99 C100 119.3(5) . . ?
C98 C99 C100 118.6(5) . . ?
C04' C100 C101 85.7(14) . . ?
C04' C100 C104 60.6(13) . . ?
C101 C100 C104 115.7(5) . . ?
C04' C100 C99 122.9(15) . . ?
C101 C100 C99 122.7(5) . . ?
C104 C100 C99 121.5(5) . . ?
C04' C100 C01' 115.4(18) . . ?
C101 C100 C01' 45.8(11) . . ?
C104 C100 C01' 99.7(12) . . ?
C99 C100 C01' 119.4(12) . . ?
C100 C101 C102 121.1(6) . . ?
N20 C102 C101 125.4(6) . . ?
N20 C103 C104 124.2(6) . . ?
C103 C104 C100 118.6(6) . . ?
C02' C01' C100 116(2) . . ?
C01' C02' N20 125(3) . . ?
C04' C03' N20 122(3) . . ?
C100 C04' C03' 123(3) . . ?
N23 C105 C99 124.1(5) . . ?
C111 C106 C107 120.3(5) . . ?
C111 C106 N23 118.5(4) . . ?
C107 C106 N23 121.2(5) . . ?
C108 C107 C106 119.8(5) . . ?
C107 C108 C109 120.7(5) . . ?
C108 C109 C110 119.4(5) . . ?
C109 C110 C111 121.5(5) . . ?
C110 C111 C106 118.2(5) . . ?
C110 C111 N24 124.7(5) . . ?
C106 C111 N24 117.1(4) . . ?
N24 C112 C90 125.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1060988'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H21.50 N6 Ni0.50)'
_chemical_formula_sum            'C56 H43 N12 Ni'
_chemical_formula_weight         942.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   51.246(3)
_cell_length_b                   4.7708(2)
_cell_length_c                   17.4723(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.207(3)
_cell_angle_gamma                90.00
_cell_volume                     4216.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1861
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      19.81

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8763
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18541
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3705
_reflns_number_gt                2276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1086P)²+24.1871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3705
_refine_ls_number_parameters     356
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.2703
_refine_ls_wR_factor_gt          0.2334
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.117
_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
Ni1 Ni 0.2500 0.7500 0.0000 0.0177(5) Uani 0.50 2 d SP . 1
Ni2 Ni 0.0000 0.5000 0.0000 0.0360(6) Uani 0.50 2 d SP . 1
N1 N 0.12176(13) -0.0247(15) 0.0276(4) 0.081(2) Uani 1 1 d D . .
N2 N 0.24070(11) 0.4761(11) 0.0668(3) 0.0435(13) Uani 1 1 d . . .
N3 N 0.28386(11) 0.7401(11) 0.0595(3) 0.0468(14) Uani 1 1 d . . .
H3A H 0.2688 0.7617 0.0278 0.056 Uiso 0.75 1 calc PR . 2
N4 N 0.12696(11) 0.3133(14) 0.2882(4) 0.0577(17) Uani 1 1 d . . .
N5 N 0.03419(11) 0.6649(12) 0.0088(3) 0.0492(14) Uani 1 1 d . . .
N6 N -0.01046(11) 0.7432(12) -0.0833(3) 0.0494(14) Uani 1 1 d . . .
H6A H -0.0083 0.6291 -0.0432 0.059 Uiso 0.75 1 calc PR . 2
C1 C 0.14335(15) -0.033(2) 0.0822(6) 0.124(4) Uani 1 1 d DU . .
H1A H 0.1427 -0.1439 0.1271 0.149 Uiso 1 1 calc R . .
C2 C 0.16600(17) 0.106(2) 0.0773(5) 0.110(4) Uani 1 1 d DU . .
H2A H 0.1800 0.0919 0.1201 0.132 Uiso 1 1 calc R . .
C4 C 0.14890(14) 0.261(2) -0.0399(5) 0.103(3) Uani 1 1 d DU . .
H4A H 0.1501 0.3553 -0.0871 0.124 Uiso 1 1 calc R . .
C5 C 0.12590(17) 0.132(2) -0.0329(5) 0.105(3) Uani 1 1 d DU . .
H5A H 0.1115 0.1544 -0.0742 0.126 Uiso 1 1 calc R . .
C3 C 0.17029(12) 0.2627(14) 0.0163(3) 0.0482(16) Uani 1 1 d D . .
C6 C 0.19480(13) 0.4099(13) 0.0099(4) 0.0436(15) Uani 1 1 d . . .
C7 C 0.21737(13) 0.3493(14) 0.0633(4) 0.0451(16) Uani 1 1 d . . .
H7A H 0.2160 0.2060 0.1002 0.054 Uiso 1 1 calc R . .
C8 C 0.26247(13) 0.3983(13) 0.1251(3) 0.0408(15) Uani 1 1 d . . .
C9 C 0.26195(14) 0.1977(14) 0.1822(4) 0.0481(17) Uani 1 1 d . . .
H9A H 0.2462 0.0958 0.1845 0.058 Uiso 1 1 calc R . .
C10 C 0.28409(14) 0.1461(15) 0.2352(4) 0.0501(17) Uani 1 1 d . . .
H10A H 0.2836 0.0079 0.2741 0.060 Uiso 1 1 calc R . .
C11 C 0.30723(15) 0.2932(15) 0.2327(4) 0.0544(19) Uani 1 1 d . . .
H11A H 0.3225 0.2564 0.2699 0.065 Uiso 1 1 calc R . .
C12 C 0.30804(14) 0.4940(14) 0.1760(4) 0.0508(17) Uani 1 1 d . . .
H12A H 0.3238 0.5968 0.1746 0.061 Uiso 1 1 calc R . .
C13 C 0.28569(13) 0.5457(13) 0.1209(3) 0.0418(15) Uani 1 1 d . . .
C14 C 0.30510(14) 0.8923(15) 0.0493(4) 0.0507(17) Uani 1 1 d . . .
H14A H 0.3210 0.8640 0.0845 0.061 Uiso 1 1 calc R . .
C15 C 0.1196(3) 0.557(3) 0.2523(9) 0.057(4) Uani 0.496(10) 1 d P A 1
H15A H 0.1305 0.7154 0.2675 0.069 Uiso 0.496(10) 1 calc PR A 1
C16 C 0.0988(3) 0.599(3) 0.1978(9) 0.051(4) Uani 0.496(10) 1 d P A 1
H16A H 0.0963 0.7743 0.1717 0.062 Uiso 0.496(10) 1 calc PR A 1
C15' C 0.1274(3) 0.381(4) 0.2134(9) 0.057(4) Uani 0.504(10) 1 d P A 2
H15B H 0.1440 0.4125 0.1972 0.068 Uiso 0.504(10) 1 calc PR A 2
C16' C 0.1046(3) 0.406(3) 0.1593(8) 0.056(4) Uani 0.504(10) 1 d P A 2
H16B H 0.1061 0.4470 0.1070 0.067 Uiso 0.504(10) 1 calc PR A 2
C17 C 0.08001(13) 0.3750(15) 0.1786(4) 0.0461(16) Uani 1 1 d . . .
C18 C 0.0863(3) 0.134(3) 0.2138(8) 0.045(4) Uani 0.496(10) 1 d P A 1
H18A H 0.0749 -0.0229 0.2023 0.054 Uiso 0.496(10) 1 calc PR A 1
C19 C 0.1092(3) 0.107(3) 0.2676(8) 0.052(4) Uani 0.496(10) 1 d P A 1
H19A H 0.1127 -0.0709 0.2917 0.063 Uiso 0.496(10) 1 calc PR A 1
C18' C 0.0800(3) 0.301(3) 0.2579(8) 0.048(4) Uani 0.504(10) 1 d P A 2
H18B H 0.0638 0.2650 0.2756 0.058 Uiso 0.504(10) 1 calc PR A 2
C19' C 0.1033(3) 0.282(3) 0.3086(9) 0.059(4) Uani 0.504(10) 1 d P A 2
H19B H 0.1025 0.2443 0.3615 0.071 Uiso 0.504(10) 1 calc PR A 2
C20 C 0.05564(13) 0.4124(15) 0.1223(4) 0.0474(17) Uani 1 1 d . . .
C21 C 0.05513(14) 0.6096(15) 0.0630(4) 0.0512(17) Uani 1 1 d . . .
H21A H 0.0709 0.7125 0.0609 0.061 Uiso 1 1 calc R . .
C22 C 0.03493(13) 0.8679(15) -0.0478(4) 0.0484(17) Uani 1 1 d . . .
C23 C 0.05717(14) 1.0235(14) -0.0582(4) 0.0530(18) Uani 1 1 d . . .
H23A H 0.0736 0.9907 -0.0259 0.064 Uiso 1 1 calc R . .
C24 C 0.05516(15) 1.2279(15) -0.1163(4) 0.0569(18) Uani 1 1 d . . .
H24A H 0.0705 1.3296 -0.1240 0.068 Uiso 1 1 calc R . .
C25 C 0.03131(15) 1.2840(16) -0.1625(4) 0.063(2) Uani 1 1 d . . .
H25A H 0.0301 1.4266 -0.2008 0.075 Uiso 1 1 calc R . .
C26 C 0.00894(15) 1.1288(16) -0.1524(4) 0.060(2) Uani 1 1 d . . .
H26A H -0.0076 1.1674 -0.1836 0.073 Uiso 1 1 calc R . .
C27 C 0.01087(13) 0.9185(15) -0.0968(4) 0.0476(17) Uani 1 1 d . . .
C28 C -0.03339(12) 0.7500(15) -0.1302(4) 0.0483(16) Uani 1 1 d . . .
H28A H -0.0349 0.8754 -0.1730 0.058 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 N2 1.865(5) 7_565 ?
Ni1 N2 1.865(5) . ?
Ni1 N3 1.875(6) 7_565 ?
Ni1 N3 1.875(6) . ?
Ni2 N6 1.871(6) 5_565 ?
Ni2 N6 1.871(6) . ?
Ni2 N5 1.904(6) . ?
Ni2 N5 1.904(6) 5_565 ?
N1 C5 1.338(5) . ?
N1 C1 1.341(5) . ?
N2 C7 1.333(8) . ?
N2 C8 1.434(8) . ?
N3 C14 1.344(8) . ?
N3 C13 1.411(8) . ?
N4 C19' 1.325(16) . ?
N4 C15 1.347(17) . ?
N4 C19 1.349(16) . ?
N4 C15' 1.350(15) . ?
N5 C21 1.339(8) . ?
N5 C22 1.389(9) . ?
N6 C28 1.321(8) . ?
N6 C27 1.426(8) . ?
C1 C2 1.352(5) . ?
C2 C3 1.349(5) . ?
C4 C3 1.350(5) . ?
C4 C5 1.352(5) . ?
C3 C6 1.459(9) . ?
C6 C7 1.396(9) . ?
C6 C14 1.401(9) 7_565 ?
C8 C9 1.385(9) . ?
C8 C13 1.394(9) . ?
C9 C10 1.367(9) . ?
C10 C11 1.385(10) . ?
C11 C12 1.383(9) . ?
C12 C13 1.396(9) . ?
C14 C6 1.401(9) 7_565 ?
C15 C16 1.33(2) . ?
C16 C17 1.443(15) . ?
C15' C16' 1.388(19) . ?
C16' C17 1.362(15) . ?
C17 C18 1.318(15) . ?
C17 C18' 1.429(14) . ?
C17 C20 1.472(9) . ?
C18 C19 1.391(18) . ?
C18' C19' 1.371(18) . ?
C20 C21 1.397(9) . ?
C20 C28 1.403(9) 5_565 ?
C22 C23 1.396(9) . ?
C22 C27 1.405(9) . ?
C23 C24 1.399(9) . ?
C24 C25 1.378(10) . ?
C25 C26 1.400(10) . ?
C26 C27 1.389(9) . ?
C28 C20 1.403(9) 5_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N2 180.0(4) 7_565 . ?
N2 Ni1 N3 86.7(2) 7_565 7_565 ?
N2 Ni1 N3 93.3(2) . 7_565 ?
N2 Ni1 N3 93.3(2) 7_565 . ?
N2 Ni1 N3 86.7(2) . . ?
N3 Ni1 N3 180.0(4) 7_565 . ?
N6 Ni2 N6 180.0(4) 5_565 . ?
N6 Ni2 N5 92.7(2) 5_565 . ?
N6 Ni2 N5 87.3(2) . . ?
N6 Ni2 N5 87.3(2) 5_565 5_565 ?
N6 Ni2 N5 92.7(2) . 5_565 ?
N5 Ni2 N5 180.0(3) . 5_565 ?
C5 N1 C1 111.2(7) . . ?
C7 N2 C8 120.3(5) . . ?
C7 N2 Ni1 127.4(5) . . ?
C8 N2 Ni1 112.2(4) . . ?
C14 N3 C13 119.9(6) . . ?
C14 N3 Ni1 127.6(5) . . ?
C13 N3 Ni1 112.4(4) . . ?
C19' N4 C15 91.3(10) . . ?
C19' N4 C19 52.0(9) . . ?
C15 N4 C19 112.4(10) . . ?
C19' N4 C15' 116.5(10) . . ?
C15 N4 C15' 52.4(9) . . ?
C19 N4 C15' 91.9(10) . . ?
C21 N5 C22 122.0(6) . . ?
C21 N5 Ni2 126.8(5) . . ?
C22 N5 Ni2 111.1(4) . . ?
C28 N6 C27 120.8(6) . . ?
C28 N6 Ni2 127.9(5) . . ?
C27 N6 Ni2 111.1(4) . . ?
N1 C1 C2 124.0(8) . . ?
C3 C2 C1 124.9(8) . . ?
C3 C4 C5 123.8(8) . . ?
N1 C5 C4 125.1(8) . . ?
C2 C3 C4 110.8(7) . . ?
C2 C3 C6 125.4(6) . . ?
C4 C3 C6 123.8(6) . . ?
C7 C6 C14 122.2(6) . 7_565 ?
C7 C6 C3 118.7(6) . . ?
C14 C6 C3 119.1(6) 7_565 . ?
N2 C7 C6 125.3(6) . . ?
C9 C8 C13 120.1(6) . . ?
C9 C8 N2 126.0(6) . . ?
C13 C8 N2 113.9(5) . . ?
C10 C9 C8 120.2(7) . . ?
C9 C10 C11 120.6(6) . . ?
C12 C11 C10 119.8(7) . . ?
C11 C12 C13 120.1(7) . . ?
C8 C13 C12 119.2(6) . . ?
C8 C13 N3 114.7(6) . . ?
C12 C13 N3 126.1(6) . . ?
N3 C14 C6 124.1(7) . 7_565 ?
C16 C15 N4 126.7(13) . . ?
C15 C16 C17 119.0(13) . . ?
N4 C15' C16' 122.4(12) . . ?
C17 C16' C15' 122.3(13) . . ?
C18 C17 C16' 92.7(10) . . ?
C18 C17 C18' 51.0(8) . . ?
C16' C17 C18' 114.2(9) . . ?
C18 C17 C16 115.8(9) . . ?
C16' C17 C16 50.7(8) . . ?
C18' C17 C16 93.5(9) . . ?
C18 C17 C20 122.3(8) . . ?
C16' C17 C20 122.7(8) . . ?
C18' C17 C20 123.2(7) . . ?
C16 C17 C20 121.9(8) . . ?
C17 C18 C19 120.9(12) . . ?
N4 C19 C18 124.9(13) . . ?
C19' C18' C17 120.6(12) . . ?
N4 C19' C18' 123.9(13) . . ?
C21 C20 C28 121.7(6) . 5_565 ?
C21 C20 C17 119.4(6) . . ?
C28 C20 C17 118.9(6) 5_565 . ?
N5 C21 C20 125.1(6) . . ?
N5 C22 C23 125.4(6) . . ?
N5 C22 C27 115.6(6) . . ?
C23 C22 C27 119.0(7) . . ?
C22 C23 C24 119.9(7) . . ?
C25 C24 C23 121.0(7) . . ?
C24 C25 C26 119.4(7) . . ?
C27 C26 C25 120.1(7) . . ?
C26 C27 C22 120.5(6) . . ?
C26 C27 N6 124.6(6) . . ?
C22 C27 N6 114.8(6) . . ?
N6 C28 C20 125.5(6) . 5_565 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.101
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1060989'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co N6'
_chemical_formula_sum            'C56 H40 Co2 N12'
_chemical_formula_weight         998.86

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'
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           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   51.241(3)
_cell_length_b                   4.7974(3)
_cell_length_c                   17.4614(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.137(4)
_cell_angle_gamma                90.00
_cell_volume                     4238.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1933
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      19.82

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29530
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4148
_reflns_number_gt                2046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0643P)²+1.8233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4148
_refine_ls_number_parameters     383
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.0000 0.0000 0.5000 0.0371(3) Uani 1 2 d S . .
Co2 Co 0.2500 0.2500 0.5000 0.0373(3) Uani 1 2 d S . .
N1 N 0.12692(8) -0.1914(11) 0.7850(3) 0.0487(13) Uani 1 1 d D . .
N2 N 0.03345(7) 0.1658(9) 0.5085(2) 0.0354(11) Uani 1 1 d . A .
N3 N -0.00996(7) 0.2458(9) 0.4173(2) 0.0335(10) Uani 1 1 d . . .
N4 N 0.37763(10) 1.0246(12) 0.4755(4) 0.0695(16) Uani 1 1 d . . .
N5 N 0.25887(7) 0.5227(9) 0.4334(2) 0.0353(10) Uani 1 1 d . B .
N6 N 0.21671(8) 0.2572(9) 0.4395(2) 0.0359(10) Uani 1 1 d . . .
C1 C 0.11985(19) 0.056(2) 0.7501(7) 0.052(4) Uani 0.499(7) 1 d PD A 1
H1A H 0.1310 0.2121 0.7638 0.062 Uiso 0.499(7) 1 calc PR A 1
C2 C 0.09753(18) 0.094(2) 0.6960(6) 0.043(3) Uani 0.499(7) 1 d PD A 1
H2A H 0.0941 0.2715 0.6721 0.052 Uiso 0.499(7) 1 calc PR A 1
C3 C 0.07976(9) -0.1248(12) 0.6758(3) 0.0378(13) Uani 1 1 d D . .
C4 C 0.08628(17) -0.375(2) 0.7095(5) 0.036(3) Uani 0.499(7) 1 d PD A 1
H4A H 0.0753 -0.5325 0.6959 0.044 Uiso 0.499(7) 1 calc PR A 1
C5 C 0.10897(17) -0.399(2) 0.7638(6) 0.040(3) Uani 0.499(7) 1 d PD A 1
H5A H 0.1124 -0.5749 0.7884 0.048 Uiso 0.499(7) 1 calc PR A 1
C1' C 0.1268(2) -0.123(3) 0.7092(7) 0.046(3) Uani 0.501(7) 1 d P A 2
H1'A H 0.1433 -0.0949 0.6924 0.055 Uiso 0.501(7) 1 calc PR A 2
C2' C 0.1043(2) -0.093(2) 0.6554(6) 0.041(3) Uani 0.501(7) 1 d P A 2
H2'A H 0.1057 -0.0489 0.6033 0.049 Uiso 0.501(7) 1 calc PR A 2
C4' C 0.08014(19) -0.207(2) 0.7561(6) 0.038(3) Uani 0.501(7) 1 d P A 2
H4'A H 0.0641 -0.2487 0.7744 0.045 Uiso 0.501(7) 1 calc PR A 2
C5' C 0.1043(2) -0.223(3) 0.8064(7) 0.052(4) Uani 0.501(7) 1 d P A 2
H5'A H 0.1039 -0.2601 0.8596 0.062 Uiso 0.501(7) 1 calc PR A 2
C6 C 0.05512(9) -0.0919(12) 0.6201(3) 0.0391(13) Uani 1 1 d . . .
C7 C 0.05439(9) 0.1073(11) 0.5615(3) 0.0359(13) Uani 1 1 d . . .
H7A H 0.0701 0.2095 0.5593 0.043 Uiso 1 1 calc R A .
C8 C 0.03503(9) 0.3730(11) 0.4520(3) 0.0369(13) Uani 1 1 d . . .
C9 C 0.05730(10) 0.5272(12) 0.4420(3) 0.0441(14) Uani 1 1 d . A .
H9A H 0.0737 0.4936 0.4743 0.053 Uiso 1 1 calc R . .
C10 C 0.05541(10) 0.7293(12) 0.3849(3) 0.0451(14) Uani 1 1 d . . .
H10A H 0.0707 0.8315 0.3778 0.054 Uiso 1 1 calc R A .
C11 C 0.03152(10) 0.7854(12) 0.3379(3) 0.0458(14) Uani 1 1 d . A .
H11A H 0.0304 0.9270 0.2995 0.055 Uiso 1 1 calc R . .
C12 C 0.00927(10) 0.6329(12) 0.3475(3) 0.0421(14) Uani 1 1 d . . .
H12A H -0.0072 0.6714 0.3159 0.051 Uiso 1 1 calc R A .
C13 C 0.01098(9) 0.4244(11) 0.4031(3) 0.0369(13) Uani 1 1 d . A .
C14 C -0.03314(9) 0.2548(11) 0.3715(3) 0.0369(13) Uani 1 1 d . . .
H14A H -0.0350 0.3825 0.3294 0.044 Uiso 1 1 calc R . .
C15 C 0.3589(2) 0.977(4) 0.4075(9) 0.066(5) Uani 0.57(2) 1 d P B 1
H15A H 0.3627 1.0358 0.3584 0.079 Uiso 0.57(2) 1 calc PR B 1
C16 C 0.3355(2) 0.845(3) 0.4128(8) 0.052(4) Uani 0.57(2) 1 d P B 1
H16A H 0.3228 0.8226 0.3672 0.062 Uiso 0.57(2) 1 calc PR B 1
C17 C 0.32946(10) 0.7408(12) 0.4857(3) 0.0398(13) Uani 1 1 d . . .
C18 C 0.3497(3) 0.793(4) 0.5442(10) 0.046(5) Uani 0.57(2) 1 d P B 1
H18A H 0.3481 0.7326 0.5950 0.055 Uiso 0.57(2) 1 calc PR B 1
C19 C 0.3731(5) 0.936(6) 0.5327(15) 0.064(7) Uani 0.57(2) 1 d P B 1
C15' C 0.3546(3) 1.097(4) 0.4422(10) 0.043(4) Uiso 0.43(2) 1 d P B 2
H15B H 0.3538 1.2654 0.4135 0.051 Uiso 0.43(2) 1 calc PR B 2
C16' C 0.3305(3) 0.960(4) 0.4422(10) 0.045(5) Uiso 0.43(2) 1 d P B 2
H16B H 0.3149 1.0268 0.4107 0.054 Uiso 0.43(2) 1 calc PR B 2
C18' C 0.3525(5) 0.650(5) 0.5364(16) 0.069(8) Uani 0.43(2) 1 d PU B 2
H18B H 0.3523 0.4937 0.5698 0.083 Uiso 0.43(2) 1 calc PR B 2
C19' C 0.3744(8) 0.802(6) 0.534(2) 0.077(12) Uani 0.43(2) 1 d PU B 2
H19A H 0.3893 0.7646 0.5722 0.093 Uiso 0.43(2) 1 calc PR B 2
C20 C 0.30428(10) 0.5921(11) 0.4911(3) 0.0379(13) Uani 1 1 d . . .
C21 C 0.28220(10) 0.6495(11) 0.4370(3) 0.0375(13) Uani 1 1 d . . .
H21A H 0.2838 0.7896 0.3995 0.045 Uiso 1 1 calc R B .
C22 C 0.23745(10) 0.6026(11) 0.3740(3) 0.0344(12) Uani 1 1 d . . .
C23 C 0.23814(10) 0.8006(11) 0.3171(3) 0.0424(14) Uani 1 1 d . B .
H23A H 0.2539 0.9024 0.3149 0.051 Uiso 1 1 calc R . .
C24 C 0.21556(10) 0.8503(12) 0.2631(3) 0.0450(14) Uani 1 1 d . . .
H24A H 0.2158 0.9883 0.2242 0.054 Uiso 1 1 calc R B .
C25 C 0.19288(10) 0.6990(12) 0.2660(3) 0.0448(15) Uani 1 1 d . B .
H25A H 0.1776 0.7323 0.2286 0.054 Uiso 1 1 calc R . .
C26 C 0.19202(10) 0.5005(12) 0.3225(3) 0.0456(14) Uani 1 1 d . . .
H26A H 0.1762 0.3982 0.3241 0.055 Uiso 1 1 calc R B .
C27 C 0.21426(10) 0.4507(11) 0.3770(3) 0.0372(13) Uani 1 1 d . B .
C28 C 0.19595(10) 0.1029(11) 0.4504(3) 0.0398(13) Uani 1 1 d . . .
H28A H 0.1800 0.1288 0.4152 0.048 Uiso 1 1 calc R . .
H19C H 0.1130 -0.4098 0.4271 0.048 Uiso 0.57(2) 1 d PR B 1


_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 N3 1.872(4) 5_556 ?
Co1 N3 1.872(4) . ?
Co1 N2 1.874(4) . ?
Co1 N2 1.874(4) 5_556 ?
Co2 N5 1.855(4) 7_556 ?
Co2 N5 1.855(4) . ?
Co2 N6 1.858(4) 7_556 ?
Co2 N6 1.858(4) . ?
N1 C5' 1.282(12) . ?
N1 C1 1.357(8) . ?
N1 C1' 1.361(12) . ?
N1 C5 1.367(8) . ?
N2 C7 1.331(6) . ?
N2 C8 1.412(6) . ?
N3 C14 1.323(5) . ?
N3 C13 1.425(6) . ?
N4 C19 1.14(2) . ?
N4 C15' 1.277(15) . ?
N4 C15 1.420(14) . ?
N4 C19' 1.50(3) . ?
N5 C21 1.334(6) . ?
N5 C22 1.437(6) . ?
N6 C28 1.334(6) . ?
N6 C27 1.423(6) . ?
C1 C2 1.375(8) . ?
C2 C3 1.399(8) . ?
C3 C4 1.353(8) . ?
C3 C2' 1.367(11) . ?
C3 C4' 1.453(11) . ?
C3 C6 1.475(7) . ?
C4 C5 1.384(8) . ?
C1' C2' 1.375(13) . ?
C4' C5' 1.402(13) . ?
C6 C7 1.395(7) . ?
C6 C14 1.398(7) 5_556 ?
C8 C9 1.394(7) . ?
C8 C13 1.405(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.387(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.387(7) . ?
C14 C6 1.398(7) 5_556 ?
C15 C16 1.374(13) . ?
C16 C17 1.446(13) . ?
C17 C16' 1.302(16) . ?
C17 C18 1.358(19) . ?
C17 C18' 1.43(2) . ?
C17 C20 1.490(7) . ?
C18 C19 1.43(3) . ?
C15' C16' 1.399(19) . ?
C18' C19' 1.35(4) . ?
C20 C21 1.382(6) . ?
C20 C28 1.386(7) 7_556 ?
C22 C23 1.378(7) . ?
C22 C27 1.402(7) . ?
C23 C24 1.393(7) . ?
C24 C25 1.378(7) . ?
C25 C26 1.376(7) . ?
C26 C27 1.385(6) . ?
C28 C20 1.386(7) 7_556 ?

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
N3 Co1 N3 180.0(3) 5_556 . ?
N3 Co1 N2 94.15(16) 5_556 . ?
N3 Co1 N2 85.85(16) . . ?
N3 Co1 N2 85.85(16) 5_556 5_556 ?
N3 Co1 N2 94.15(16) . 5_556 ?
N2 Co1 N2 180.00(10) . 5_556 ?
N5 Co2 N5 180.0(2) 7_556 . ?
N5 Co2 N6 85.68(17) 7_556 7_556 ?
N5 Co2 N6 94.32(17) . 7_556 ?
N5 Co2 N6 94.32(17) 7_556 . ?
N5 Co2 N6 85.68(17) . . ?
N6 Co2 N6 180.00(14) 7_556 . ?
C5' N1 C1 92.6(8) . . ?
C5' N1 C1' 116.5(7) . . ?
C1 N1 C1' 52.7(6) . . ?
C5' N1 C5 52.5(6) . . ?
C1 N1 C5 113.3(7) . . ?
C1' N1 C5 90.7(7) . . ?
C7 N2 C8 120.3(4) . . ?
C7 N2 Co1 126.3(4) . . ?
C8 N2 Co1 113.4(3) . . ?
C14 N3 C13 120.3(4) . . ?
C14 N3 Co1 126.6(4) . . ?
C13 N3 Co1 113.1(3) . . ?
C19 N4 C15' 101.6(14) . . ?
C19 N4 C15 117.9(15) . . ?
C15' N4 C15 38.0(6) . . ?
C19 N4 C19' 24(2) . . ?
C15' N4 C19' 107.9(17) . . ?
C15 N4 C19' 108.6(15) . . ?
C21 N5 C22 119.2(4) . . ?
C21 N5 Co2 126.8(3) . . ?
C22 N5 Co2 113.9(3) . . ?
C28 N6 C27 119.7(4) . . ?
C28 N6 Co2 126.1(4) . . ?
C27 N6 Co2 114.1(3) . . ?
N1 C1 C2 124.0(9) . . ?
C1 C2 C3 120.6(9) . . ?
C4 C3 C2' 92.2(7) . . ?
C4 C3 C2 116.8(7) . . ?
C2' C3 C2 52.6(6) . . ?
C4 C3 C4' 51.5(6) . . ?
C2' C3 C4' 114.2(7) . . ?
C2 C3 C4' 92.9(7) . . ?
C4 C3 C6 120.5(6) . . ?
C2' C3 C6 122.8(6) . . ?
C2 C3 C6 122.7(6) . . ?
C4' C3 C6 123.0(5) . . ?
C3 C4 C5 119.7(9) . . ?
N1 C5 C4 125.4(9) . . ?
N1 C1' C2' 124.3(9) . . ?
C3 C2' C1' 121.1(9) . . ?
C5' C4' C3 119.7(9) . . ?
N1 C5' C4' 124.1(10) . . ?
C7 C6 C14 122.1(4) . 5_556 ?
C7 C6 C3 118.5(5) . . ?
C14 C6 C3 119.3(5) 5_556 . ?
N2 C7 C6 125.4(5) . . ?
C9 C8 C13 119.2(5) . . ?
C9 C8 N2 126.9(4) . . ?
C13 C8 N2 114.0(4) . . ?
C10 C9 C8 119.8(5) . . ?
C9 C10 C11 121.1(5) . . ?
C12 C11 C10 119.4(5) . . ?
C13 C12 C11 120.2(5) . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 N3 126.1(4) . . ?
C8 C13 N3 113.6(4) . . ?
N3 C14 C6 125.4(5) . 5_556 ?
C16 C15 N4 119.9(10) . . ?
C15 C16 C17 122.0(9) . . ?
C16' C17 C18 101.1(10) . . ?
C16' C17 C18' 120.2(13) . . ?
C18 C17 C18' 29.8(11) . . ?
C16' C17 C16 34.2(6) . . ?
C18 C17 C16 110.7(8) . . ?
C18' C17 C16 112.5(12) . . ?
C16' C17 C20 122.6(8) . . ?
C18 C17 C20 127.2(8) . . ?
C18' C17 C20 116.9(11) . . ?
C16 C17 C20 122.0(6) . . ?
C17 C18 C19 122.9(15) . . ?
N4 C19 C18 126(2) . . ?
N4 C15' C16' 128.7(14) . . ?
C17 C16' C15' 119.7(14) . . ?
C19' C18' C17 115(2) . . ?
C18' C19' N4 126(3) . . ?
C21 C20 C28 122.4(5) . 7_556 ?
C21 C20 C17 118.9(5) . . ?
C28 C20 C17 118.6(5) 7_556 . ?
N5 C21 C20 124.9(5) . . ?
C23 C22 C27 120.3(5) . . ?
C23 C22 N5 126.8(5) . . ?
C27 C22 N5 112.9(4) . . ?
C22 C23 C24 119.5(5) . . ?
C25 C24 C23 119.9(5) . . ?
C26 C25 C24 121.0(5) . . ?
C25 C26 C27 119.7(5) . . ?
C26 C27 C22 119.6(5) . . ?
C26 C27 N6 127.1(5) . . ?
C22 C27 N6 113.3(4) . . ?
N6 C28 C20 125.4(5) . 7_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.660
_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_3
_database_code_depnum_ccdc_archive 'CCDC 1060990'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 Co N6'
_chemical_formula_sum            'C28 H20 Co N6'
_chemical_formula_weight         499.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   8.9584(2)
_cell_length_b                   14.6692(4)
_cell_length_c                   19.0677(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.742(2)
_cell_angle_gamma                90.00
_cell_volume                     2217.71(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2533
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.97

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8888
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18852
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4353
_reflns_number_gt                3202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0444P)²+0.4199P] 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         4353
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.65536(5) 0.61693(3) 0.63405(2) 0.01917(13) Uani 1 1 d . . .
N1 N 0.8953(4) 0.9643(2) 0.40863(17) 0.0493(8) Uani 1 1 d . . .
N2 N 0.4188(3) 0.21023(17) 0.80564(15) 0.0288(6) Uani 1 1 d . . .
N3 N 0.5396(3) 0.67069(17) 0.52458(15) 0.0276(6) Uani 1 1 d . . .
N4 N 0.4543(3) 0.53199(16) 0.58510(15) 0.0268(6) Uani 1 1 d . . .
N5 N 0.7953(3) 0.52036(16) 0.71213(15) 0.0267(6) Uani 1 1 d . . .
N6 N 0.8849(3) 0.65301(17) 0.64569(15) 0.0290(6) Uani 1 1 d . . .
C1 C 0.7619(5) 0.9662(3) 0.4210(2) 0.0504(10) Uani 1 1 d . . .
H1A H 0.6864 1.0161 0.3996 0.060 Uiso 1 1 calc R . .
C2 C 0.7239(4) 0.9022(2) 0.4622(2) 0.0417(9) Uani 1 1 d . . .
H2A H 0.6266 0.9093 0.4695 0.050 Uiso 1 1 calc R . .
C3 C 0.8271(4) 0.8266(2) 0.49340(19) 0.0341(8) Uani 1 1 d . . .
C4 C 0.9690(4) 0.8236(2) 0.48194(19) 0.0366(8) Uani 1 1 d . . .
H4A H 1.0462 0.7743 0.5025 0.044 Uiso 1 1 calc R . .
C5 C 0.9974(5) 0.8931(3) 0.4403(2) 0.0460(10) Uani 1 1 d . . .
H5A H 1.0962 0.8897 0.4338 0.055 Uiso 1 1 calc R . .
C6 C 0.7808(4) 0.7547(2) 0.53350(18) 0.0298(7) Uani 1 1 d . . .
C7 C 0.6082(4) 0.7293(2) 0.49670(18) 0.0289(7) Uani 1 1 d . . .
H7A H 0.5364 0.7574 0.4475 0.035 Uiso 1 1 calc R . .
C8 C 0.3710(4) 0.6422(2) 0.48156(18) 0.0272(7) Uani 1 1 d . . .
C9 C 0.2487(4) 0.6829(2) 0.41243(19) 0.0318(8) Uani 1 1 d . . .
H9A H 0.2777 0.7340 0.3907 0.038 Uiso 1 1 calc R . .
C10 C 0.0875(4) 0.6498(2) 0.3757(2) 0.0340(8) Uani 1 1 d . . .
H10A H 0.0053 0.6786 0.3291 0.041 Uiso 1 1 calc R . .
C11 C 0.0429(4) 0.5750(2) 0.40581(19) 0.0346(8) Uani 1 1 d . . .
H11A H -0.0690 0.5520 0.3796 0.042 Uiso 1 1 calc R . .
C12 C 0.1615(4) 0.5338(2) 0.47393(19) 0.0335(8) Uani 1 1 d . . .
H12A H 0.1303 0.4820 0.4940 0.040 Uiso 1 1 calc R . .
C13 C 0.3263(4) 0.5664(2) 0.51408(18) 0.0264(7) Uani 1 1 d . . .
C14 C 0.4352(4) 0.4617(2) 0.62250(18) 0.0274(7) Uani 1 1 d . . .
H14A H 0.3267 0.4343 0.6001 0.033 Uiso 1 1 calc R . .
C15 C 0.5609(4) 0.4230(2) 0.69305(18) 0.0264(7) Uani 1 1 d . . .
C16 C 0.5138(4) 0.3487(2) 0.72982(18) 0.0256(7) Uani 1 1 d . . .
C17 C 0.3689(4) 0.2951(2) 0.68990(19) 0.0299(7) Uani 1 1 d . . .
H17A H 0.2979 0.3047 0.6349 0.036 Uiso 1 1 calc R . .
C18 C 0.3279(4) 0.2294(2) 0.72879(19) 0.0326(8) Uani 1 1 d . . .
H18A H 0.2281 0.1950 0.6991 0.039 Uiso 1 1 calc R . .
C19 C 0.5607(4) 0.2594(2) 0.84441(19) 0.0307(7) Uani 1 1 d . . .
H19A H 0.6303 0.2469 0.8990 0.037 Uiso 1 1 calc R . .
C20 C 0.6113(4) 0.3267(2) 0.80979(18) 0.0283(7) Uani 1 1 d . . .
H20A H 0.7137 0.3585 0.8406 0.034 Uiso 1 1 calc R . .
C21 C 0.7339(4) 0.4490(2) 0.72955(18) 0.0276(7) Uani 1 1 d . . .
H21A H 0.8113 0.4105 0.7704 0.033 Uiso 1 1 calc R . .
C22 C 0.9713(4) 0.5354(2) 0.74421(18) 0.0274(7) Uani 1 1 d . . .
C23 C 1.0963(4) 0.4865(2) 0.8050(2) 0.0364(8) Uani 1 1 d . . .
H23A H 1.0658 0.4404 0.8310 0.044 Uiso 1 1 calc R . .
C24 C 1.2628(4) 0.5032(3) 0.8287(2) 0.0485(10) Uani 1 1 d . . .
H24A H 1.3470 0.4671 0.8691 0.058 Uiso 1 1 calc R . .
C25 C 1.3089(5) 0.5726(3) 0.7938(2) 0.0582(11) Uani 1 1 d . . .
H25A H 1.4248 0.5849 0.8109 0.070 Uiso 1 1 calc R . .
C26 C 1.1876(4) 0.6238(3) 0.7346(2) 0.0489(10) Uani 1 1 d . . .
H26A H 1.2204 0.6717 0.7111 0.059 Uiso 1 1 calc R . .
C27 C 1.0179(4) 0.6068(2) 0.70851(19) 0.0319(8) Uani 1 1 d . . .
C28 C 0.9078(4) 0.7132(2) 0.60097(18) 0.0298(7) Uani 1 1 d . . .
H28A H 1.0208 0.7302 0.6156 0.036 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 N3 2.010(3) . ?
Co1 N5 2.014(2) . ?
Co1 N4 2.026(2) . ?
Co1 N6 2.033(2) . ?
Co1 N2 2.085(2) 2_656 ?
N1 C1 1.322(5) . ?
N1 C5 1.334(5) . ?
N2 C18 1.333(4) . ?
N2 C19 1.345(4) . ?
N2 Co1 2.085(2) 2_646 ?
N3 C7 1.306(4) . ?
N3 C8 1.405(4) . ?
N4 C14 1.309(4) . ?
N4 C13 1.399(4) . ?
N5 C21 1.296(4) . ?
N5 C22 1.418(4) . ?
N6 C28 1.308(4) . ?
N6 C27 1.409(4) . ?
C1 C2 1.364(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.387(4) . ?
C3 C6 1.470(4) . ?
C4 C5 1.386(5) . ?
C6 C28 1.399(4) . ?
C6 C7 1.418(4) . ?
C8 C9 1.396(4) . ?
C8 C13 1.418(4) . ?
C9 C10 1.367(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.377(4) . ?
C12 C13 1.394(4) . ?
C14 C15 1.411(4) . ?
C15 C21 1.423(4) . ?
C15 C16 1.461(4) . ?
C16 C20 1.397(4) . ?
C16 C17 1.400(4) . ?
C17 C18 1.367(4) . ?
C19 C20 1.376(4) . ?
C22 C23 1.380(4) . ?
C22 C27 1.413(4) . ?
C23 C24 1.365(5) . ?
C24 C25 1.379(5) . ?
C25 C26 1.371(5) . ?
C26 C27 1.385(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N5 152.43(10) . . ?
N3 Co1 N4 81.05(10) . . ?
N5 Co1 N4 91.26(10) . . ?
N3 Co1 N6 91.04(10) . . ?
N5 Co1 N6 81.52(10) . . ?
N4 Co1 N6 147.98(10) . . ?
N3 Co1 N2 99.92(10) . 2_656 ?
N5 Co1 N2 107.60(10) . 2_656 ?
N4 Co1 N2 102.39(10) . 2_656 ?
N6 Co1 N2 109.55(10) . 2_656 ?
C1 N1 C5 114.9(3) . . ?
C18 N2 C19 115.4(3) . . ?
C18 N2 Co1 123.8(2) . 2_646 ?
C19 N2 Co1 120.7(2) . 2_646 ?
C7 N3 C8 122.7(3) . . ?
C7 N3 Co1 124.6(2) . . ?
C8 N3 Co1 112.62(19) . . ?
C14 N4 C13 123.8(3) . . ?
C14 N4 Co1 123.2(2) . . ?
C13 N4 Co1 112.08(19) . . ?
C21 N5 C22 122.3(3) . . ?
C21 N5 Co1 124.4(2) . . ?
C22 N5 Co1 113.18(19) . . ?
C28 N6 C27 123.5(3) . . ?
C28 N6 Co1 124.2(2) . . ?
C27 N6 Co1 112.31(18) . . ?
N1 C1 C2 125.2(4) . . ?
C1 C2 C3 120.2(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 C6 124.1(3) . . ?
C2 C3 C6 120.2(3) . . ?
C5 C4 C3 119.6(3) . . ?
N1 C5 C4 124.4(3) . . ?
C28 C6 C7 125.0(3) . . ?
C28 C6 C3 119.0(3) . . ?
C7 C6 C3 115.9(3) . . ?
N3 C7 C6 125.7(3) . . ?
C9 C8 N3 125.6(3) . . ?
C9 C8 C13 119.4(3) . . ?
N3 C8 C13 115.0(3) . . ?
C10 C9 C8 120.6(3) . . ?
C9 C10 C11 120.7(3) . . ?
C12 C11 C10 119.7(3) . . ?
C11 C12 C13 121.5(3) . . ?
C12 C13 N4 126.1(3) . . ?
C12 C13 C8 118.1(3) . . ?
N4 C13 C8 115.8(3) . . ?
N4 C14 C15 126.0(3) . . ?
C14 C15 C21 124.2(3) . . ?
C14 C15 C16 118.5(3) . . ?
C21 C15 C16 117.2(3) . . ?
C20 C16 C17 114.5(3) . . ?
C20 C16 C15 121.5(3) . . ?
C17 C16 C15 124.0(3) . . ?
C18 C17 C16 121.1(3) . . ?
N2 C18 C17 124.3(3) . . ?
N2 C19 C20 124.0(3) . . ?
C19 C20 C16 120.7(3) . . ?
N5 C21 C15 125.9(3) . . ?
C23 C22 C27 118.9(3) . . ?
C23 C22 N5 125.8(3) . . ?
C27 C22 N5 115.2(3) . . ?
C24 C23 C22 121.2(3) . . ?
C23 C24 C25 120.0(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C27 120.9(3) . . ?
C26 C27 N6 124.8(3) . . ?
C26 C27 C22 118.8(3) . . ?
N6 C27 C22 116.3(3) . . ?
N6 C28 C6 125.9(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1060991'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37.50 H29 N6.50 O6 Zn'
_chemical_formula_sum            'C37.50 H29 N6.50 O6 Zn'
_chemical_formula_weight         732.04

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   25.9109(10)
_cell_length_b                   18.3337(7)
_cell_length_c                   14.7137(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6989.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3125
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3020
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8940
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41229
_diffrn_reflns_av_R_equivalents  0.1613
_diffrn_reflns_av_sigmaI/netI    0.1928
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6761
_reflns_number_gt                3282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1101P)²+24.4262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6761
_refine_ls_number_parameters     493
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2049
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2613
_refine_ls_wR_factor_gt          0.2115
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.033
_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
Zn1 Zn 0.29026(3) 0.72869(4) -0.10359(6) 0.0204(3) Uani 1 1 d . . .
N1 N 0.2430(2) 0.7833(3) -0.0184(4) 0.0219(15) Uani 1 1 d . . .
N2 N -0.1577(2) 1.1747(3) 0.5272(4) 0.0211(15) Uani 1 1 d . . .
N3 N 0.1273(2) 1.0024(3) 0.2522(4) 0.0228(15) Uani 1 1 d . . .
N4 N 0.0532(2) 1.0751(3) 0.3385(4) 0.0227(15) Uani 1 1 d . . .
H4 H 0.0554 1.0273 0.3350 0.027 Uiso 1 1 calc R . .
N5 N 0.0061(2) 0.9444(3) 0.3735(4) 0.0222(15) Uani 1 1 d . . .
N6 N 0.0815(2) 0.8731(3) 0.2878(4) 0.0241(16) Uani 1 1 d . . .
H6 H 0.0830 0.9201 0.3000 0.029 Uiso 1 1 calc R . .
O1 O 0.1813(2) 0.3018(3) -0.1867(3) 0.0253(13) Uani 1 1 d . . .
O2 O 0.1485(2) 0.3650(3) -0.0729(4) 0.0372(15) Uani 1 1 d . . .
O3 O 0.25757(19) 0.6604(3) -0.1880(3) 0.0251(13) Uani 1 1 d . . .
O4 O 0.2239(2) 0.6139(3) -0.0625(4) 0.0374(15) Uani 1 1 d . . .
C1 C 0.2278(3) 0.8515(4) -0.0302(5) 0.0237(19) Uani 1 1 d . . .
H1A H 0.2384 0.8765 -0.0837 0.028 Uiso 1 1 calc R . .
C2 C 0.1973(3) 0.8879(4) 0.0314(5) 0.0252(19) Uani 1 1 d . . .
H2A H 0.1880 0.9371 0.0202 0.030 Uiso 1 1 calc R . .
C3 C 0.1801(3) 0.8538(4) 0.1098(5) 0.0186(17) Uani 1 1 d . . .
C4 C 0.1956(3) 0.7820(4) 0.1203(5) 0.0237(19) Uani 1 1 d . . .
H4A H 0.1846 0.7552 0.1721 0.028 Uiso 1 1 calc R . .
C5 C 0.2266(3) 0.7490(4) 0.0567(5) 0.025(2) Uani 1 1 d . . .
H5A H 0.2369 0.6998 0.0663 0.030 Uiso 1 1 calc R . .
C6 C 0.1479(3) 0.8897(4) 0.1780(5) 0.0256(19) Uani 1 1 d . . .
C7 C 0.1539(3) 0.9646(4) 0.1922(5) 0.0230(18) Uani 1 1 d . . .
H7A H 0.1786 0.9897 0.1564 0.028 Uiso 1 1 calc R . .
C8 C 0.1355(3) 1.0763(4) 0.2665(5) 0.0213(18) Uani 1 1 d . . .
C9 C 0.1798(3) 1.1138(4) 0.2415(5) 0.030(2) Uani 1 1 d . . .
H9A H 0.2072 1.0882 0.2128 0.036 Uiso 1 1 calc R . .
C10 C 0.1846(3) 1.1879(5) 0.2578(6) 0.034(2) Uani 1 1 d . . .
H10A H 0.2146 1.2131 0.2381 0.041 Uiso 1 1 calc R . .
C11 C 0.1463(3) 1.2247(5) 0.3021(6) 0.034(2) Uani 1 1 d . . .
H11A H 0.1496 1.2754 0.3138 0.041 Uiso 1 1 calc R . .
C12 C 0.1028(3) 1.1873(4) 0.3297(5) 0.031(2) Uani 1 1 d . . .
H12A H 0.0766 1.2130 0.3616 0.038 Uiso 1 1 calc R . .
C13 C 0.0961(3) 1.1147(4) 0.3128(5) 0.0223(18) Uani 1 1 d . . .
C14 C 0.0092(3) 1.1023(4) 0.3678(5) 0.026(2) Uani 1 1 d . . .
H14A H 0.0057 1.1539 0.3678 0.031 Uiso 1 1 calc R . .
C15 C -0.0329(3) 1.0609(4) 0.3992(5) 0.0193(17) Uani 1 1 d . . .
C16 C -0.0769(3) 1.0999(4) 0.4380(5) 0.0202(18) Uani 1 1 d . . .
C17 C -0.0865(3) 1.1732(4) 0.4235(5) 0.0237(19) Uani 1 1 d . . .
H17A H -0.0659 1.1997 0.3815 0.028 Uiso 1 1 calc R . .
C18 C -0.1255(3) 1.2081(4) 0.4690(5) 0.0237(19) Uani 1 1 d . . .
H18A H -0.1301 1.2588 0.4587 0.028 Uiso 1 1 calc R . .
C19 C -0.1494(3) 1.1036(4) 0.5399(5) 0.0227(18) Uani 1 1 d . . .
H19A H -0.1715 1.0779 0.5804 0.027 Uiso 1 1 calc R . .
C20 C -0.1110(3) 1.0659(4) 0.4980(5) 0.0196(17) Uani 1 1 d . . .
H20A H -0.1073 1.0152 0.5099 0.024 Uiso 1 1 calc R . .
C21 C -0.0323(3) 0.9842(4) 0.3997(5) 0.0227(18) Uani 1 1 d . . .
H21A H -0.0624 0.9599 0.4208 0.027 Uiso 1 1 calc R . .
C22 C 0.0056(3) 0.8673(4) 0.3800(5) 0.0208(18) Uani 1 1 d . . .
C23 C -0.0305(3) 0.8278(4) 0.4303(5) 0.028(2) Uani 1 1 d . . .
H23A H -0.0575 0.8524 0.4615 0.033 Uiso 1 1 calc R . .
C24 C -0.0267(3) 0.7525(5) 0.4343(6) 0.034(2) Uani 1 1 d . . .
H24A H -0.0520 0.7254 0.4666 0.041 Uiso 1 1 calc R . .
C25 C 0.0129(3) 0.7170(4) 0.3925(6) 0.038(2) Uani 1 1 d . . .
H25A H 0.0155 0.6654 0.3968 0.045 Uiso 1 1 calc R . .
C26 C 0.0487(3) 0.7553(4) 0.3446(6) 0.032(2) Uani 1 1 d . . .
H26A H 0.0764 0.7301 0.3165 0.039 Uiso 1 1 calc R . .
C27 C 0.0453(3) 0.8303(4) 0.3361(5) 0.0220(18) Uani 1 1 d . . .
C28 C 0.1129(3) 0.8475(4) 0.2263(5) 0.0229(19) Uani 1 1 d . . .
H28A H 0.1117 0.7967 0.2137 0.028 Uiso 1 1 calc R . .
C29 C 0.1922(3) 0.4932(4) -0.3428(6) 0.036(2) Uani 1 1 d . . .
H29A H 0.1906 0.4949 -0.4073 0.043 Uiso 1 1 calc R . .
C30 C 0.2089(3) 0.5537(4) -0.2944(5) 0.030(2) Uani 1 1 d . . .
H30A H 0.2200 0.5961 -0.3260 0.036 Uiso 1 1 calc R . .
C31 C 0.2093(3) 0.5525(4) -0.2004(5) 0.0241(18) Uani 1 1 d . . .
C32 C 0.1923(3) 0.4908(4) -0.1562(5) 0.0224(18) Uani 1 1 d . . .
H32A H 0.1906 0.4908 -0.0917 0.027 Uiso 1 1 calc R . .
C33 C 0.1776(3) 0.4287(4) -0.2033(5) 0.0233(19) Uani 1 1 d . . .
C34 C 0.1780(3) 0.4302(4) -0.2974(6) 0.032(2) Uani 1 1 d . . .
H34A H 0.1686 0.3879 -0.3308 0.039 Uiso 1 1 calc R . .
C35 C 0.2311(3) 0.6132(4) -0.1452(6) 0.0239(19) Uani 1 1 d . . .
C36 C 0.1671(3) 0.3603(4) -0.1509(6) 0.0254(19) Uani 1 1 d . . .
O1W O 0.0723(6) 0.4707(8) -0.0346(14) 0.110(7) Uani 0.50 1 d P . .
O2W O 0.0000 0.2684(6) 0.2500 0.103(4) Uani 1 2 d S . .
O3W O 0.3873(4) 0.1193(6) 0.9740(7) 0.037(3) Uani 0.50 1 d PU . .
O5 O 0.0721(5) 0.3780(7) 0.2924(11) 0.074(5) Uani 0.50 1 d P . .
C37 C 0.0673(7) 0.4401(11) 0.2608(14) 0.046(5) Uani 0.50 1 d PU . .
N7 N 0.0603(6) 0.4527(9) 0.1769(13) 0.060(5) Uani 0.50 1 d PU . .
C38 C 0.0509(9) 0.5282(13) 0.1523(18) 0.092(8) Uani 0.50 1 d PU . .
H38A H 0.0462 0.5319 0.0864 0.138 Uiso 0.50 1 calc PR . .
H38B H 0.0805 0.5581 0.1707 0.138 Uiso 0.50 1 calc PR . .
H38C H 0.0198 0.5457 0.1832 0.138 Uiso 0.50 1 calc PR . .
C39 C 0.0555(13) 0.3921(15) 0.111(2) 0.122(11) Uani 0.50 1 d P . .
H39A H 0.0505 0.4121 0.0496 0.183 Uiso 0.50 1 calc PR . .
H39B H 0.0258 0.3616 0.1269 0.183 Uiso 0.50 1 calc PR . .
H39C H 0.0870 0.3625 0.1119 0.183 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
Zn1 O3 1.956(5) . ?
Zn1 O1 1.958(5) 8_665 ?
Zn1 N2 2.014(6) 6_656 ?
Zn1 N1 2.019(6) . ?
N1 C1 1.323(9) . ?
N1 C5 1.341(9) . ?
N2 C19 1.336(9) . ?
N2 C18 1.344(9) . ?
N2 Zn1 2.014(6) 6_566 ?
N3 C7 1.317(9) . ?
N3 C8 1.388(9) . ?
N4 C14 1.316(9) . ?
N4 C13 1.381(9) . ?
N5 C21 1.293(9) . ?
N5 C22 1.416(9) . ?
N6 C28 1.304(9) . ?
N6 C27 1.415(9) . ?
O1 C36 1.250(9) . ?
O1 Zn1 1.958(5) 8_655 ?
O2 C36 1.248(9) . ?
O3 C35 1.272(9) . ?
O4 C35 1.230(9) . ?
C1 C2 1.375(10) . ?
C2 C3 1.385(10) . ?
C3 C4 1.385(10) . ?
C3 C6 1.462(10) . ?
C4 C5 1.375(10) . ?
C6 C28 1.388(10) . ?
C6 C7 1.396(10) . ?
C8 C9 1.385(10) . ?
C8 C13 1.416(10) . ?
C9 C10 1.385(11) . ?
C10 C11 1.365(11) . ?
C11 C12 1.380(11) . ?
C12 C13 1.365(10) . ?
C14 C15 1.407(10) . ?
C15 C21 1.406(10) . ?
C15 C16 1.464(10) . ?
C16 C17 1.384(10) . ?
C16 C20 1.397(10) . ?
C17 C18 1.371(10) . ?
C19 C20 1.358(10) . ?
C22 C27 1.391(10) . ?
C22 C23 1.396(10) . ?
C23 C24 1.386(11) . ?
C24 C25 1.362(11) . ?
C25 C26 1.360(11) . ?
C26 C27 1.384(10) . ?
C29 C34 1.384(10) . ?
C29 C30 1.387(11) . ?
C30 C31 1.384(10) . ?
C31 C32 1.377(10) . ?
C31 C35 1.488(10) . ?
C32 C33 1.386(10) . ?
C33 C34 1.384(10) . ?
C33 C36 1.498(11) . ?
O5 C37 1.24(2) . ?
C37 N7 1.27(2) . ?
N7 C38 1.45(3) . ?
N7 C39 1.48(3) . ?

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 Zn1 O1 101.8(2) . 8_665 ?
O3 Zn1 N2 109.2(2) . 6_656 ?
O1 Zn1 N2 115.6(2) 8_665 6_656 ?
O3 Zn1 N1 116.7(2) . . ?
O1 Zn1 N1 106.1(2) 8_665 . ?
N2 Zn1 N1 107.7(2) 6_656 . ?
C1 N1 C5 117.3(6) . . ?
C1 N1 Zn1 124.6(5) . . ?
C5 N1 Zn1 118.1(5) . . ?
C19 N2 C18 115.7(6) . . ?
C19 N2 Zn1 120.7(5) . 6_566 ?
C18 N2 Zn1 123.2(5) . 6_566 ?
C7 N3 C8 122.3(6) . . ?
C14 N4 C13 125.9(6) . . ?
C21 N5 C22 122.5(6) . . ?
C28 N6 C27 124.2(7) . . ?
C36 O1 Zn1 115.8(5) . 8_655 ?
C35 O3 Zn1 110.8(5) . . ?
N1 C1 C2 122.8(7) . . ?
C1 C2 C3 121.1(7) . . ?
C4 C3 C2 115.4(7) . . ?
C4 C3 C6 121.1(7) . . ?
C2 C3 C6 123.5(7) . . ?
C5 C4 C3 120.7(7) . . ?
N1 C5 C4 122.7(7) . . ?
C28 C6 C7 122.9(7) . . ?
C28 C6 C3 118.2(7) . . ?
C7 C6 C3 118.9(7) . . ?
N3 C7 C6 124.0(7) . . ?
C9 C8 N3 124.8(7) . . ?
C9 C8 C13 118.6(7) . . ?
N3 C8 C13 116.5(7) . . ?
C10 C9 C8 121.0(8) . . ?
C11 C10 C9 120.1(8) . . ?
C10 C11 C12 119.2(8) . . ?
C13 C12 C11 122.3(8) . . ?
C12 C13 N4 124.4(7) . . ?
C12 C13 C8 118.7(7) . . ?
N4 C13 C8 116.8(7) . . ?
N4 C14 C15 125.0(7) . . ?
C21 C15 C14 122.3(7) . . ?
C21 C15 C16 119.6(7) . . ?
C14 C15 C16 118.0(7) . . ?
C17 C16 C20 114.7(7) . . ?
C17 C16 C15 123.7(7) . . ?
C20 C16 C15 121.5(7) . . ?
C18 C17 C16 120.7(7) . . ?
N2 C18 C17 123.9(7) . . ?
N2 C19 C20 123.5(7) . . ?
C19 C20 C16 121.5(7) . . ?
N5 C21 C15 124.8(7) . . ?
C27 C22 C23 119.3(7) . . ?
C27 C22 N5 116.7(7) . . ?
C23 C22 N5 124.0(7) . . ?
C24 C23 C22 119.4(8) . . ?
C25 C24 C23 120.8(8) . . ?
C26 C25 C24 120.0(8) . . ?
C25 C26 C27 121.2(8) . . ?
C26 C27 C22 119.2(7) . . ?
C26 C27 N6 123.8(7) . . ?
C22 C27 N6 117.0(6) . . ?
N6 C28 C6 124.2(7) . . ?
C34 C29 C30 120.1(8) . . ?
C31 C30 C29 120.2(8) . . ?
C32 C31 C30 118.9(7) . . ?
C32 C31 C35 118.5(7) . . ?
C30 C31 C35 122.5(7) . . ?
C31 C32 C33 121.7(7) . . ?
C34 C33 C32 118.8(7) . . ?
C34 C33 C36 122.2(7) . . ?
C32 C33 C36 118.7(7) . . ?
C33 C34 C29 120.1(7) . . ?
O4 C35 O3 124.4(7) . . ?
O4 C35 C31 119.3(7) . . ?
O3 C35 C31 116.3(7) . . ?
O2 C36 O1 124.1(7) . . ?
O2 C36 C33 119.1(7) . . ?
O1 C36 C33 116.7(7) . . ?
O5 C37 N7 123(2) . . ?
C37 N7 C38 116(2) . . ?
C37 N7 C39 121(2) . . ?
C38 N7 C39 122(2) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         2.532
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1060992'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        5
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H58 Co3 N12 O8'
_chemical_formula_sum            'C84 H58 Co3 N12 O8'
_chemical_formula_weight         1540.21

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   19.8884(13)
_cell_length_b                   33.434(2)
_cell_length_c                   26.1619(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.040(2)
_cell_angle_gamma                90.00
_cell_volume                     16800.4(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3794
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      22.14

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6328
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8665
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45208
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         26.00
_reflns_number_total             15846
_reflns_number_gt                8726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE

_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)+(0.1163P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15846
_refine_ls_number_parameters     973
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2292
_refine_ls_wR_factor_gt          0.2094
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.055
_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 0.95452(3) -0.03693(2) 0.54552(2) 0.03069(19) Uani 1 1 d . . .
Co2 Co 0.43786(3) 0.01680(2) 0.05027(2) 0.0308(2) Uani 1 1 d . . .
Co3 Co 0.71121(6) 0.21613(4) 0.54014(5) 0.0296(3) Uani 0.50 1 d P A 1
Co4 Co 0.69361(6) 0.26307(4) 0.04108(5) 0.0328(3) Uani 0.50 1 d P B 1
O1 O 0.64412(18) -0.04599(11) 0.92632(14) 0.0485(10) Uani 1 1 d . . .
O2 O 0.5563(2) -0.02832(13) 0.86099(15) 0.0564(11) Uani 1 1 d . . .
O3 O 0.96059(19) -0.05159(13) 0.63410(15) 0.0596(11) Uani 1 1 d . . .
O4 O 0.87215(18) -0.06727(12) 0.56776(14) 0.0495(10) Uani 1 1 d . . .
O5 O 0.90089(16) -0.04341(11) 0.46796(12) 0.0400(9) Uani 1 1 d . . .
O6 O 0.95409(17) 0.00727(11) 0.43970(13) 0.0429(9) Uani 1 1 d . . .
O7 O 0.52693(16) -0.01436(11) 0.06165(13) 0.0412(9) Uani 1 1 d . . .
O8 O 0.61691(16) -0.02430(11) 0.02689(12) 0.0404(9) Uani 1 1 d . . .
N1 N 0.9027(2) 0.01810(13) 0.54986(16) 0.0393(11) Uani 1 1 d . . .
N2 N 0.5113(2) 0.40992(13) 0.54078(15) 0.0380(10) Uani 1 1 d . . .
N3 N 0.7853(3) 0.19237(15) 0.5901(2) 0.0597(14) Uani 1 1 d . . .
H3B H 0.7515 0.2010 0.5635 0.072 Uiso 0.50 1 calc PR A 2
N4 N 0.7188(3) 0.25818(15) 0.5889(2) 0.0609(14) Uani 1 1 d . . .
N5 N 0.6366(3) 0.24061(15) 0.48944(18) 0.0577(14) Uani 1 1 d . . .
H5B H 0.6702 0.2319 0.5161 0.069 Uiso 0.50 1 calc PR A 2
N6 N 0.7031(2) 0.17390(14) 0.49267(18) 0.0491(12) Uani 1 1 d . . .
N7 N 0.4912(2) 0.07203(13) 0.04970(16) 0.0393(10) Uani 1 1 d . . .
N8 N 0.8877(2) 0.45996(13) 0.04942(16) 0.0383(10) Uani 1 1 d . . .
N9 N 0.7030(3) 0.22105(15) 0.08909(19) 0.0576(14) Uani 1 1 d . . .
N10 N 0.7772(2) 0.28420(14) 0.0872(2) 0.0561(13) Uani 1 1 d . . .
H10B H 0.7412 0.2762 0.0621 0.067 Uiso 0.50 1 calc PR B 2
N11 N 0.6839(2) 0.30628(14) -0.00658(18) 0.0506(12) Uani 1 1 d . . .
N12 N 0.6096(3) 0.24270(14) -0.00342(19) 0.0546(13) Uani 1 1 d . . .
H12B H 0.6470 0.2500 0.0209 0.066 Uiso 0.50 1 calc PR B 2
C1 C 0.6151(3) -0.04353(16) 0.8775(2) 0.0429(13) Uani 1 1 d . . .
C2 C 0.6546(2) -0.05873(16) 0.8391(2) 0.0393(13) Uani 1 1 d . . .
C3 C 0.7257(3) -0.06154(18) 0.8551(2) 0.0484(14) Uani 1 1 d . . .
H3A H 0.7492 -0.0568 0.8911 0.058 Uiso 1 1 calc R . .
C4 C 0.7638(3) -0.07117(17) 0.8194(2) 0.0450(14) Uani 1 1 d . . .
H4A H 0.8131 -0.0725 0.8314 0.054 Uiso 1 1 calc R . .
C5 C 0.7321(3) -0.07885(17) 0.7665(2) 0.0425(13) Uani 1 1 d . . .
C6 C 0.6589(3) -0.0787(2) 0.7509(2) 0.0558(17) Uani 1 1 d . . .
H6A H 0.6351 -0.0859 0.7157 0.067 Uiso 1 1 calc R . .
C7 C 0.6208(3) -0.06806(19) 0.7871(2) 0.0514(16) Uani 1 1 d . . .
H7A H 0.5714 -0.0672 0.7759 0.062 Uiso 1 1 calc R . .
C8 C 0.7738(3) -0.08148(17) 0.7269(2) 0.0456(14) Uani 1 1 d . . .
C9 C 0.8444(3) -0.09151(18) 0.7419(2) 0.0530(16) Uani 1 1 d . . .
H9A H 0.8647 -0.1018 0.7763 0.064 Uiso 1 1 calc R . .
C10 C 0.8852(3) -0.0862(2) 0.7059(2) 0.0598(18) Uani 1 1 d . . .
H10A H 0.9338 -0.0914 0.7172 0.072 Uiso 1 1 calc R . .
C11 C 0.8570(3) -0.07387(17) 0.6550(2) 0.0441(14) Uani 1 1 d . . .
C12 C 0.7866(3) -0.0668(2) 0.6394(2) 0.0570(17) Uani 1 1 d . . .
H12A H 0.7655 -0.0598 0.6036 0.068 Uiso 1 1 calc R . .
C13 C 0.7454(3) -0.06983(19) 0.6749(2) 0.0527(16) Uani 1 1 d . . .
H13A H 0.6972 -0.0638 0.6633 0.063 Uiso 1 1 calc R . .
C14 C 0.9003(3) -0.06398(17) 0.6169(2) 0.0469(14) Uani 1 1 d . . .
C15 C 0.9098(2) -0.01982(16) 0.43237(19) 0.0326(11) Uani 1 1 d . . .
C16 C 0.8625(2) -0.02394(15) 0.37798(18) 0.0359(12) Uani 1 1 d . . .
C17 C 0.8825(3) -0.00896(16) 0.33455(19) 0.0398(13) Uani 1 1 d . . .
H17A H 0.9264 0.0038 0.3397 0.048 Uiso 1 1 calc R . .
C18 C 0.8391(3) -0.01242(18) 0.2841(2) 0.0477(15) Uani 1 1 d . . .
H18A H 0.8541 -0.0026 0.2547 0.057 Uiso 1 1 calc R . .
C19 C 0.7741(2) -0.03008(18) 0.2757(2) 0.0446(14) Uani 1 1 d . . .
C20 C 0.7547(3) -0.0456(2) 0.3193(2) 0.0562(17) Uani 1 1 d . . .
H20A H 0.7106 -0.0581 0.3142 0.067 Uiso 1 1 calc R . .
C21 C 0.7986(3) -0.04301(18) 0.36993(19) 0.0476(15) Uani 1 1 d . . .
H21A H 0.7849 -0.0543 0.3990 0.057 Uiso 1 1 calc R . .
C22 C 0.7266(3) -0.03000(18) 0.22166(19) 0.0461(14) Uani 1 1 d . . .
C23 C 0.7519(3) -0.0363(2) 0.1770(2) 0.0570(17) Uani 1 1 d . . .
H23A H 0.7998 -0.0419 0.1813 0.068 Uiso 1 1 calc R . .
C24 C 0.7070(3) -0.03450(19) 0.1265(2) 0.0495(15) Uani 1 1 d . . .
H24A H 0.7245 -0.0392 0.0965 0.059 Uiso 1 1 calc R . .
C25 C 0.6366(2) -0.02585(16) 0.11948(18) 0.0350(12) Uani 1 1 d . . .
C26 C 0.6107(3) -0.02046(17) 0.16361(19) 0.0434(14) Uani 1 1 d . . .
H26A H 0.5626 -0.0151 0.1592 0.052 Uiso 1 1 calc R . .
C27 C 0.6562(3) -0.02302(18) 0.2150(2) 0.0490(15) Uani 1 1 d . . .
H27A H 0.6384 -0.0199 0.2451 0.059 Uiso 1 1 calc R . .
C28 C 0.5902(2) -0.02101(14) 0.06529(19) 0.0326(11) Uani 1 1 d . . .
C29 C 0.9329(3) 0.05132(18) 0.5747(2) 0.0515(15) Uani 1 1 d . . .
H29A H 0.9802 0.0495 0.5946 0.062 Uiso 1 1 calc R . .
C30 C 0.8996(3) 0.08803(18) 0.5733(2) 0.0549(16) Uani 1 1 d . . .
H30A H 0.9243 0.1104 0.5914 0.066 Uiso 1 1 calc R . .
C31 C 0.8304(3) 0.09198(16) 0.5456(2) 0.0408(13) Uani 1 1 d . A .
C32 C 0.7981(3) 0.05760(16) 0.5197(2) 0.0431(13) Uani 1 1 d . . .
H32A H 0.7504 0.0583 0.5006 0.052 Uiso 1 1 calc R . .
C33 C 0.8356(2) 0.02284(17) 0.5222(2) 0.0429(13) Uani 1 1 d . . .
H33A H 0.8127 0.0004 0.5030 0.052 Uiso 1 1 calc R . .
C34 C 0.7935(3) 0.13095(17) 0.5443(2) 0.0496(15) Uani 1 1 d . . .
C35 C 0.8144(3) 0.15664(18) 0.5870(2) 0.0549(16) Uani 1 1 d . A .
H35A H 0.8517 0.1484 0.6158 0.066 Uiso 1 1 calc R . .
C36 C 0.8091(4) 0.2165(2) 0.6366(3) 0.071(2) Uani 1 1 d . A .
C37 C 0.8649(4) 0.2078(2) 0.6798(3) 0.102(3) Uani 1 1 d . . .
H37A H 0.8922 0.1845 0.6792 0.123 Uiso 1 1 calc R A .
C38 C 0.8807(5) 0.2326(3) 0.7235(4) 0.118(3) Uani 1 1 d U A .
H38A H 0.9177 0.2260 0.7533 0.141 Uiso 1 1 calc R . .
C39 C 0.8410(5) 0.2688(3) 0.7238(4) 0.118(3) Uani 1 1 d U . .
H39A H 0.8526 0.2868 0.7528 0.142 Uiso 1 1 calc R A .
C40 C 0.7872(4) 0.2761(3) 0.6816(3) 0.104(3) Uani 1 1 d U A .
H40A H 0.7592 0.2990 0.6825 0.125 Uiso 1 1 calc R . .
C41 C 0.7701(4) 0.2511(2) 0.6355(3) 0.074(2) Uani 1 1 d . A .
C42 C 0.6783(3) 0.29146(18) 0.5827(2) 0.0556(16) Uani 1 1 d . A .
H42A H 0.6867 0.3100 0.6112 0.067 Uiso 1 1 calc R . .
C43 C 0.6254(3) 0.30041(17) 0.5378(2) 0.0530(16) Uani 1 1 d . . .
C44 C 0.5860(3) 0.33843(17) 0.5376(2) 0.0446(14) Uani 1 1 d . A .
C45 C 0.6157(3) 0.37139(19) 0.5675(2) 0.0571(17) Uani 1 1 d . . .
H45A H 0.6628 0.3703 0.5877 0.068 Uiso 1 1 calc R A .
C46 C 0.5772(3) 0.40566(17) 0.5680(2) 0.0503(15) Uani 1 1 d . A .
H46A H 0.5992 0.4275 0.5890 0.060 Uiso 1 1 calc R . .
C47 C 0.4826(3) 0.37800(17) 0.5115(2) 0.0485(15) Uani 1 1 d . A .
H47A H 0.4354 0.3799 0.4916 0.058 Uiso 1 1 calc R . .
C48 C 0.5174(3) 0.34308(16) 0.5089(2) 0.0484(14) Uani 1 1 d . . .
H48A H 0.4942 0.3218 0.4872 0.058 Uiso 1 1 calc R A .
C49 C 0.6068(3) 0.27643(17) 0.4927(2) 0.0523(15) Uani 1 1 d . A .
H49A H 0.5717 0.2857 0.4631 0.063 Uiso 1 1 calc R . .
C50 C 0.6135(3) 0.21665(19) 0.4423(3) 0.0628(18) Uani 1 1 d . A .
C51 C 0.5580(4) 0.2251(2) 0.4000(3) 0.097(3) Uani 1 1 d . . .
H51A H 0.5313 0.2487 0.3999 0.117 Uiso 1 1 calc R A .
C52 C 0.5415(4) 0.1992(3) 0.3582(3) 0.106(3) Uani 1 1 d U A .
H52A H 0.5038 0.2053 0.3286 0.127 Uiso 1 1 calc R . .
C53 C 0.5795(4) 0.1636(3) 0.3582(3) 0.098(3) Uani 1 1 d U . .
H53A H 0.5682 0.1460 0.3287 0.118 Uiso 1 1 calc R A .
C54 C 0.6335(4) 0.1551(2) 0.4019(3) 0.096(3) Uani 1 1 d . A .
H54A H 0.6592 0.1311 0.4021 0.115 Uiso 1 1 calc R . .
C55 C 0.6513(3) 0.17994(18) 0.4450(3) 0.0618(18) Uani 1 1 d . A .
C56 C 0.7389(3) 0.13992(18) 0.4990(2) 0.0515(15) Uani 1 1 d . A .
H56A H 0.7272 0.1205 0.4715 0.062 Uiso 1 1 calc R . .
C57 C 0.5579(3) 0.07683(19) 0.0744(2) 0.0645(19) Uani 1 1 d . . .
H57A H 0.5817 0.0549 0.0943 0.077 Uiso 1 1 calc R . .
C58 C 0.5947(3) 0.11113(18) 0.0732(3) 0.0632(18) Uani 1 1 d . . .
H58A H 0.6427 0.1121 0.0912 0.076 Uiso 1 1 calc R . .
C59 C 0.5627(3) 0.14446(16) 0.0461(2) 0.0449(14) Uani 1 1 d . B .
C60 C 0.4931(3) 0.13988(19) 0.0203(3) 0.0623(18) Uani 1 1 d . . .
H60A H 0.4681 0.1616 0.0009 0.075 Uiso 1 1 calc R . .
C61 C 0.4596(3) 0.10404(19) 0.0224(2) 0.0564(16) Uani 1 1 d . . .
H61A H 0.4120 0.1018 0.0037 0.068 Uiso 1 1 calc R . .
C62 C 0.6018(3) 0.18277(17) 0.0453(2) 0.0482(14) Uani 1 1 d . . .
C63 C 0.6610(3) 0.18974(18) 0.0862(2) 0.0597(17) Uani 1 1 d . B .
H63A H 0.6723 0.1707 0.1141 0.072 Uiso 1 1 calc R . .
C64 C 0.7622(3) 0.22449(18) 0.1331(2) 0.0561(16) Uani 1 1 d . B .
C65 C 0.7836(4) 0.1993(2) 0.1764(3) 0.078(2) Uani 1 1 d . . .
H65A H 0.7562 0.1764 0.1787 0.093 Uiso 1 1 calc R B .
C66 C 0.8425(4) 0.2062(2) 0.2160(3) 0.080(2) Uani 1 1 d . B .
H66A H 0.8552 0.1886 0.2454 0.096 Uiso 1 1 calc R . .
C67 C 0.8833(4) 0.2391(2) 0.2128(3) 0.099(3) Uani 1 1 d . . .
H67A H 0.9249 0.2434 0.2398 0.119 Uiso 1 1 calc R B .
C68 C 0.8648(3) 0.2659(2) 0.1708(3) 0.082(2) Uani 1 1 d . B .
H68A H 0.8936 0.2882 0.1689 0.098 Uiso 1 1 calc R . .
C69 C 0.8025(3) 0.25930(18) 0.1309(3) 0.0597(17) Uani 1 1 d . B .
C70 C 0.8055(3) 0.31953(19) 0.0823(3) 0.0600(17) Uani 1 1 d . B .
H70A H 0.8466 0.3266 0.1085 0.072 Uiso 1 1 calc R . .
C71 C 0.7798(3) 0.34711(17) 0.0417(2) 0.0520(15) Uani 1 1 d . . .
C72 C 0.8172(3) 0.38544(18) 0.0437(2) 0.0495(15) Uani 1 1 d . B .
C73 C 0.8882(3) 0.38953(19) 0.0683(3) 0.0669(19) Uani 1 1 d . . .
H73A H 0.9144 0.3668 0.0836 0.080 Uiso 1 1 calc R B .
C74 C 0.9205(3) 0.42597(19) 0.0707(2) 0.0592(17) Uani 1 1 d . B .
H74A H 0.9686 0.4275 0.0883 0.071 Uiso 1 1 calc R . .
C75 C 0.8210(2) 0.45576(16) 0.0236(2) 0.0436(14) Uani 1 1 d . B .
H75A H 0.7972 0.4786 0.0061 0.052 Uiso 1 1 calc R . .
C76 C 0.7836(3) 0.42027(17) 0.0205(2) 0.0445(14) Uani 1 1 d . . .
H76A H 0.7355 0.4197 0.0027 0.053 Uiso 1 1 calc R B .
C77 C 0.7213(3) 0.33917(18) -0.0004(2) 0.0524(15) Uani 1 1 d . B .
H77A H 0.7076 0.3593 -0.0267 0.063 Uiso 1 1 calc R . .
C78 C 0.6231(3) 0.30279(19) -0.0499(2) 0.0543(16) Uani 1 1 d . B .
C79 C 0.6019(3) 0.32888(19) -0.0919(2) 0.0650(19) Uani 1 1 d . . .
H79A H 0.6290 0.3519 -0.0941 0.078 Uiso 1 1 calc R B .
C80 C 0.5423(4) 0.3217(2) -0.1301(3) 0.081(2) Uani 1 1 d . B .
H80A H 0.5283 0.3397 -0.1591 0.097 Uiso 1 1 calc R . .
C81 C 0.5022(4) 0.2889(2) -0.1271(3) 0.084(2) Uani 1 1 d . . .
H81A H 0.4607 0.2843 -0.1541 0.100 Uiso 1 1 calc R B .
C82 C 0.5210(4) 0.2626(2) -0.0861(2) 0.072(2) Uani 1 1 d . B .
H82A H 0.4919 0.2405 -0.0838 0.086 Uiso 1 1 calc R . .
C83 C 0.5823(3) 0.26838(18) -0.0481(2) 0.0520(15) Uani 1 1 d . B .
C84 C 0.5792(3) 0.20836(19) 0.0015(2) 0.0555(16) Uani 1 1 d . B .
H84A H 0.5400 0.2005 -0.0260 0.067 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 O6 2.018(3) 5_756 ?
Co1 O5 2.044(3) . ?
Co1 N1 2.126(4) . ?
Co1 N2 2.126(4) 3_545 ?
Co1 O4 2.132(4) . ?
Co1 O3 2.341(4) . ?
Co2 O7 2.010(3) . ?
Co2 O8 2.045(3) 5_655 ?
Co2 O1 2.122(4) 5_656 ?
Co2 N7 2.131(4) . ?
Co2 N8 2.144(4) 3_445 ?
Co2 O2 2.326(4) 5_656 ?
Co3 N6 1.859(5) . ?
Co3 N3 1.873(5) . ?
Co3 N4 1.877(5) . ?
Co3 N5 1.900(5) . ?
Co4 N9 1.861(5) . ?
Co4 N11 1.885(5) . ?
Co4 N12 1.898(5) . ?
Co4 N10 1.918(5) . ?
O1 C1 1.260(6) . ?
O1 Co2 2.122(4) 5_656 ?
O2 C1 1.246(6) . ?
O2 Co2 2.326(4) 5_656 ?
O3 C14 1.237(6) . ?
O4 C14 1.266(6) . ?
O5 C15 1.267(6) . ?
O6 C15 1.244(6) . ?
O6 Co1 2.018(3) 5_756 ?
O7 C28 1.258(5) . ?
O8 C28 1.257(5) . ?
O8 Co2 2.045(3) 5_655 ?
N1 C29 1.348(7) . ?
N1 C33 1.351(6) . ?
N2 C46 1.327(6) . ?
N2 C47 1.351(6) . ?
N2 Co1 2.126(4) 3_455 ?
N3 C35 1.340(7) . ?
N3 C36 1.435(8) . ?
N4 C42 1.359(7) . ?
N4 C41 1.391(7) . ?
N5 C49 1.349(7) . ?
N5 C50 1.442(7) . ?
N6 C56 1.328(6) . ?
N6 C55 1.411(7) . ?
N7 C57 1.326(6) . ?
N7 C61 1.348(7) . ?
N8 C75 1.331(6) . ?
N8 C74 1.356(7) . ?
N8 Co2 2.144(4) 3 ?
N9 C63 1.329(7) . ?
N9 C64 1.422(7) . ?
N10 C70 1.329(7) . ?
N10 C69 1.397(7) . ?
N11 C77 1.314(6) . ?
N11 C78 1.431(7) . ?
N12 C84 1.319(7) . ?
N12 C83 1.438(7) . ?
C1 C2 1.515(7) . ?
C2 C3 1.370(7) . ?
C2 C7 1.388(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.386(7) . ?
C5 C6 1.407(7) . ?
C5 C8 1.488(7) . ?
C6 C7 1.403(7) . ?
C8 C13 1.388(7) . ?
C8 C9 1.397(7) . ?
C9 C10 1.405(7) . ?
C10 C11 1.367(7) . ?
C11 C12 1.373(7) . ?
C11 C14 1.515(7) . ?
C12 C13 1.391(7) . ?
C15 C16 1.494(6) . ?
C16 C21 1.389(7) . ?
C16 C17 1.391(7) . ?
C17 C18 1.383(6) . ?
C18 C19 1.388(7) . ?
C19 C20 1.394(7) . ?
C19 C22 1.483(7) . ?
C20 C21 1.386(7) . ?
C22 C27 1.385(7) . ?
C22 C23 1.401(7) . ?
C23 C24 1.391(7) . ?
C24 C25 1.394(6) . ?
C25 C26 1.394(7) . ?
C25 C28 1.486(6) . ?
C26 C27 1.415(6) . ?
C29 C30 1.391(7) . ?
C30 C31 1.385(7) . ?
C31 C32 1.402(7) . ?
C31 C34 1.492(7) . ?
C32 C33 1.374(7) . ?
C34 C35 1.384(8) . ?
C34 C56 1.418(7) . ?
C36 C41 1.389(8) . ?
C36 C37 1.394(9) . ?
C37 C38 1.382(10) . ?
C38 C39 1.444(12) . ?
C39 C40 1.345(10) . ?
C40 C41 1.436(10) . ?
C42 C43 1.392(7) . ?
C43 C49 1.395(8) . ?
C43 C44 1.492(7) . ?
C44 C48 1.387(7) . ?
C44 C45 1.391(8) . ?
C45 C46 1.380(7) . ?
C47 C48 1.367(7) . ?
C50 C51 1.374(8) . ?
C50 C55 1.431(8) . ?
C51 C52 1.367(10) . ?
C52 C53 1.409(10) . ?
C53 C54 1.381(9) . ?
C54 C55 1.372(8) . ?
C57 C58 1.365(7) . ?
C58 C59 1.384(8) . ?
C59 C60 1.381(7) . ?
C59 C62 1.502(7) . ?
C60 C61 1.379(8) . ?
C62 C63 1.389(7) . ?
C62 C84 1.408(8) . ?
C64 C65 1.387(8) . ?
C64 C69 1.422(8) . ?
C65 C66 1.366(8) . ?
C66 C67 1.382(9) . ?
C67 C68 1.392(9) . ?
C68 C69 1.415(8) . ?
C70 C71 1.399(8) . ?
C71 C77 1.405(7) . ?
C71 C72 1.476(7) . ?
C72 C73 1.398(7) . ?
C72 C76 1.400(7) . ?
C73 C74 1.371(8) . ?
C75 C76 1.391(7) . ?
C78 C79 1.381(8) . ?
C78 C83 1.416(8) . ?
C79 C80 1.358(8) . ?
C80 C81 1.372(9) . ?
C81 C82 1.361(9) . ?
C82 C83 1.372(8) . ?

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
O6 Co1 O5 117.03(14) 5_756 . ?
O6 Co1 N1 89.41(15) 5_756 . ?
O5 Co1 N1 90.55(14) . . ?
O6 Co1 N2 87.49(15) 5_756 3_545 ?
O5 Co1 N2 90.09(14) . 3_545 ?
N1 Co1 N2 176.78(17) . 3_545 ?
O6 Co1 O4 154.05(14) 5_756 . ?
O5 Co1 O4 88.88(14) . . ?
N1 Co1 O4 88.83(15) . . ?
N2 Co1 O4 94.33(16) 3_545 . ?
O6 Co1 O3 95.78(14) 5_756 . ?
O5 Co1 O3 147.14(14) . . ?
N1 Co1 O3 91.69(15) . . ?
N2 Co1 O3 89.48(15) 3_545 . ?
O4 Co1 O3 58.41(13) . . ?
O7 Co2 O8 115.66(14) . 5_655 ?
O7 Co2 O1 155.42(14) . 5_656 ?
O8 Co2 O1 88.63(14) 5_655 5_656 ?
O7 Co2 N7 91.68(15) . . ?
O8 Co2 N7 91.45(14) 5_655 . ?
O1 Co2 N7 91.40(15) 5_656 . ?
O7 Co2 N8 86.11(15) . 3_445 ?
O8 Co2 N8 88.35(14) 5_655 3_445 ?
O1 Co2 N8 91.15(15) 5_656 3_445 ?
N7 Co2 N8 177.43(17) . 3_445 ?
O7 Co2 O2 97.12(14) . 5_656 ?
O8 Co2 O2 147.22(14) 5_655 5_656 ?
O1 Co2 O2 58.62(13) 5_656 5_656 ?
N7 Co2 O2 88.12(15) . 5_656 ?
N8 Co2 O2 93.43(15) 3_445 5_656 ?
N6 Co3 N3 93.4(2) . . ?
N6 Co3 N4 179.0(2) . . ?
N3 Co3 N4 86.2(2) . . ?
N6 Co3 N5 86.8(2) . . ?
N3 Co3 N5 179.5(3) . . ?
N4 Co3 N5 93.6(2) . . ?
N9 Co4 N11 178.9(2) . . ?
N9 Co4 N12 93.5(2) . . ?
N11 Co4 N12 86.9(2) . . ?
N9 Co4 N10 86.2(2) . . ?
N11 Co4 N10 93.3(2) . . ?
N12 Co4 N10 178.5(2) . . ?
C1 O1 Co2 94.5(3) . 5_656 ?
C1 O2 Co2 85.5(3) . 5_656 ?
C14 O3 Co1 85.0(3) . . ?
C14 O4 Co1 93.8(3) . . ?
C15 O5 Co1 121.8(3) . . ?
C15 O6 Co1 162.7(3) . 5_756 ?
C28 O7 Co2 158.4(3) . . ?
C28 O8 Co2 123.4(3) . 5_655 ?
C29 N1 C33 114.6(4) . . ?
C29 N1 Co1 125.2(3) . . ?
C33 N1 Co1 119.8(3) . . ?
C46 N2 C47 115.6(4) . . ?
C46 N2 Co1 121.6(4) . 3_455 ?
C47 N2 Co1 122.8(3) . 3_455 ?
C35 N3 C36 120.0(5) . . ?
C35 N3 Co3 127.6(4) . . ?
C36 N3 Co3 112.3(4) . . ?
C42 N4 C41 121.3(5) . . ?
C42 N4 Co3 126.3(4) . . ?
C41 N4 Co3 112.3(4) . . ?
C49 N5 C50 120.0(5) . . ?
C49 N5 Co3 127.9(4) . . ?
C50 N5 Co3 112.1(4) . . ?
C56 N6 C55 118.5(5) . . ?
C56 N6 Co3 128.1(4) . . ?
C55 N6 Co3 113.5(3) . . ?
C57 N7 C61 115.6(5) . . ?
C57 N7 Co2 122.5(4) . . ?
C61 N7 Co2 121.9(3) . . ?
C75 N8 C74 115.5(4) . . ?
C75 N8 Co2 119.9(3) . 3 ?
C74 N8 Co2 124.4(3) . 3 ?
C63 N9 C64 119.1(5) . . ?
C63 N9 Co4 127.2(4) . . ?
C64 N9 Co4 113.7(3) . . ?
C70 N10 C69 122.5(5) . . ?
C70 N10 Co4 125.9(4) . . ?
C69 N10 Co4 111.4(4) . . ?
C77 N11 C78 120.1(5) . . ?
C77 N11 Co4 127.0(4) . . ?
C78 N11 Co4 112.4(3) . . ?
C84 N12 C83 120.8(5) . . ?
C84 N12 Co4 127.2(4) . . ?
C83 N12 Co4 111.8(4) . . ?
O2 C1 O1 121.4(5) . . ?
O2 C1 C2 120.6(5) . . ?
O1 C1 C2 118.0(5) . . ?
C3 C2 C7 118.8(5) . . ?
C3 C2 C1 119.6(5) . . ?
C7 C2 C1 121.5(5) . . ?
C2 C3 C4 120.9(5) . . ?
C3 C4 C5 121.9(5) . . ?
C4 C5 C6 117.3(5) . . ?
C4 C5 C8 120.9(5) . . ?
C6 C5 C8 121.3(5) . . ?
C7 C6 C5 120.3(5) . . ?
C2 C7 C6 120.7(5) . . ?
C13 C8 C9 117.7(5) . . ?
C13 C8 C5 120.6(5) . . ?
C9 C8 C5 121.4(5) . . ?
C8 C9 C10 119.7(5) . . ?
C11 C10 C9 121.9(5) . . ?
C10 C11 C12 118.1(5) . . ?
C10 C11 C14 123.2(5) . . ?
C12 C11 C14 118.5(5) . . ?
C11 C12 C13 121.3(5) . . ?
C8 C13 C12 121.0(5) . . ?
O3 C14 O4 122.0(5) . . ?
O3 C14 C11 119.8(5) . . ?
O4 C14 C11 118.1(5) . . ?
O6 C15 O5 124.6(4) . . ?
O6 C15 C16 117.4(5) . . ?
O5 C15 C16 118.0(4) . . ?
C21 C16 C17 119.1(4) . . ?
C21 C16 C15 120.8(5) . . ?
C17 C16 C15 120.1(4) . . ?
C18 C17 C16 120.7(5) . . ?
C17 C18 C19 120.7(5) . . ?
C18 C19 C20 118.3(5) . . ?
C18 C19 C22 119.0(5) . . ?
C20 C19 C22 122.6(5) . . ?
C21 C20 C19 121.3(5) . . ?
C20 C21 C16 119.8(5) . . ?
C27 C22 C23 119.3(5) . . ?
C27 C22 C19 119.5(5) . . ?
C23 C22 C19 121.2(5) . . ?
C24 C23 C22 120.4(5) . . ?
C23 C24 C25 120.6(5) . . ?
C26 C25 C24 119.5(4) . . ?
C26 C25 C28 120.3(4) . . ?
C24 C25 C28 120.2(4) . . ?
C25 C26 C27 119.7(5) . . ?
C22 C27 C26 120.5(5) . . ?
O8 C28 O7 125.2(4) . . ?
O8 C28 C25 117.8(4) . . ?
O7 C28 C25 116.9(4) . . ?
N1 C29 C30 124.3(5) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 116.3(5) . . ?
C30 C31 C34 120.7(5) . . ?
C32 C31 C34 122.9(5) . . ?
C33 C32 C31 119.7(5) . . ?
N1 C33 C32 125.0(5) . . ?
C35 C34 C56 123.3(5) . . ?
C35 C34 C31 118.8(5) . . ?
C56 C34 C31 117.9(5) . . ?
N3 C35 C34 123.9(5) . . ?
C41 C36 C37 121.0(7) . . ?
C41 C36 N3 113.0(6) . . ?
C37 C36 N3 126.0(6) . . ?
C38 C37 C36 120.4(7) . . ?
C37 C38 C39 120.0(8) . . ?
C40 C39 C38 117.9(9) . . ?
C39 C40 C41 123.2(8) . . ?
C36 C41 N4 116.0(6) . . ?
C36 C41 C40 117.2(6) . . ?
N4 C41 C40 126.8(6) . . ?
N4 C42 C43 124.8(5) . . ?
C42 C43 C49 124.6(5) . . ?
C42 C43 C44 117.9(5) . . ?
C49 C43 C44 117.6(5) . . ?
C48 C44 C45 115.5(5) . . ?
C48 C44 C43 122.7(5) . . ?
C45 C44 C43 121.9(5) . . ?
C46 C45 C44 120.6(5) . . ?
N2 C46 C45 123.9(5) . . ?
N2 C47 C48 124.0(5) . . ?
C47 C48 C44 120.5(5) . . ?
N5 C49 C43 122.7(5) . . ?
C51 C50 C55 121.2(6) . . ?
C51 C50 N5 125.8(5) . . ?
C55 C50 N5 112.8(5) . . ?
C52 C51 C50 119.3(7) . . ?
C51 C52 C53 121.1(8) . . ?
C54 C53 C52 118.5(8) . . ?
C55 C54 C53 122.3(7) . . ?
C54 C55 N6 127.8(5) . . ?
C54 C55 C50 117.3(6) . . ?
N6 C55 C50 114.9(5) . . ?
N6 C56 C34 123.6(5) . . ?
N7 C57 C58 124.4(6) . . ?
C57 C58 C59 120.7(5) . . ?
C60 C59 C58 115.5(5) . . ?
C60 C59 C62 123.0(5) . . ?
C58 C59 C62 121.5(5) . . ?
C61 C60 C59 120.6(5) . . ?
N7 C61 C60 123.2(5) . . ?
C63 C62 C84 123.6(5) . . ?
C63 C62 C59 118.1(5) . . ?
C84 C62 C59 118.2(5) . . ?
N9 C63 C62 124.8(6) . . ?
C65 C64 N9 128.8(6) . . ?
C65 C64 C69 118.3(6) . . ?
N9 C64 C69 113.0(5) . . ?
C66 C65 C64 122.5(6) . . ?
C65 C66 C67 119.3(7) . . ?
C66 C67 C68 121.4(7) . . ?
C67 C68 C69 118.9(6) . . ?
N10 C69 C68 124.8(5) . . ?
N10 C69 C64 115.7(5) . . ?
C68 C69 C64 119.4(6) . . ?
N10 C70 C71 125.4(6) . . ?
C70 C71 C77 122.4(5) . . ?
C70 C71 C72 117.7(5) . . ?
C77 C71 C72 119.9(5) . . ?
C73 C72 C76 115.5(5) . . ?
C73 C72 C71 122.7(5) . . ?
C76 C72 C71 121.8(5) . . ?
C74 C73 C72 120.8(6) . . ?
N8 C74 C73 123.8(5) . . ?
N8 C75 C76 124.5(5) . . ?
C75 C76 C72 119.8(5) . . ?
N11 C77 C71 125.6(6) . . ?
C79 C78 C83 118.7(6) . . ?
C79 C78 N11 126.8(5) . . ?
C83 C78 N11 114.5(5) . . ?
C80 C79 C78 120.2(6) . . ?
C79 C80 C81 120.6(6) . . ?
C82 C81 C80 121.1(7) . . ?
C81 C82 C83 119.4(6) . . ?
C82 C83 C78 120.0(6) . . ?
C82 C83 N12 125.6(5) . . ?
C78 C83 N12 114.4(5) . . ?
N12 C84 C62 123.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.084
