# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_LJB_2fa_1
_database_code_depnum_ccdc_archive 'CCDC 1052168'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Co2 N2 O8'
_chemical_formula_sum            'C34 H20 Co2 N2 O8'
_chemical_formula_weight         702.38

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           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                   12.956(3)
_cell_length_b                   13.122(3)
_cell_length_c                   13.752(3)
_cell_angle_alpha                84.973(3)
_cell_angle_beta                 67.595(3)
_cell_angle_gamma                83.245(3)
_cell_volume                     2144.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2751
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.20

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21004
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.06
_reflns_number_total             8409
_reflns_number_gt                5489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8409
_refine_ls_number_parameters     392
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.053
_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 0.78979(4) 0.68063(3) 0.83329(3) 0.01423(14) Uani 1 1 d . . .
O1 O 0.7953(2) 0.83260(17) 0.80142(17) 0.0198(6) Uani 1 1 d . . .
C1 C 0.8277(3) 0.8744(3) 0.7100(3) 0.0167(8) Uani 1 1 d . . .
Co2 Co 0.86947(4) 0.67252(3) 0.61636(3) 0.01337(14) Uani 1 1 d . . .
O2 O 0.8597(2) 0.82648(17) 0.62556(17) 0.0173(5) Uani 1 1 d . . .
C2 C 0.8305(3) 0.9886(2) 0.6983(3) 0.0144(7) Uani 1 1 d . . .
O3 O 0.9651(2) 0.67076(19) 0.76868(18) 0.0252(6) Uani 1 1 d . . .
C3 C 0.8617(3) 1.0389(3) 0.5982(3) 0.0223(9) Uani 1 1 d . . .
H3 H 0.8789 1.0000 0.5379 0.027 Uiso 1 1 calc R . .
O4 O 1.0335(2) 0.66058(18) 0.59400(18) 0.0205(6) Uani 1 1 d . . .
C4 C 0.8677(3) 1.1419(3) 0.5862(3) 0.0244(9) Uani 1 1 d . . .
H4 H 0.8895 1.1742 0.5177 0.029 Uiso 1 1 calc R . .
O5 O 1.6251(2) 0.6915(2) 0.8569(2) 0.0285(6) Uani 1 1 d . . .
C5 C 0.8416(3) 1.2022(2) 0.6751(3) 0.0151(7) Uani 1 1 d . . .
O6 O 1.6950(2) 0.68706(19) 0.6815(2) 0.0279(6) Uani 1 1 d . . .
C6 C 0.8087(3) 1.1516(3) 0.7766(3) 0.0223(9) Uani 1 1 d . . .
O7 O 0.8019(2) 1.52688(17) 0.82494(18) 0.0252(6) Uani 1 1 d . . .
C7 C 0.8032(3) 1.0445(3) 0.7857(3) 0.0236(9) Uani 1 1 d . . .
H7 H 0.7803 1.0105 0.8535 0.028 Uiso 1 1 calc R . .
O8 O 0.8587(2) 1.52066(17) 0.65003(17) 0.0180(6) Uani 1 1 d . . .
C8 C 0.7833(4) 1.2110(3) 0.8654(3) 0.0303(6) Uani 1 1 d U . .
H8 H 0.7620 1.1784 0.9338 0.036 Uiso 1 1 calc R . .
C9 C 0.7893(4) 1.3147(3) 0.8536(3) 0.0303(6) Uani 1 1 d U . .
H9 H 0.7709 1.3534 0.9141 0.036 Uiso 1 1 calc R . .
C10 C 0.8224(4) 1.3658(3) 0.7523(3) 0.0303(6) Uani 1 1 d . . .
C11 C 0.8464(3) 1.3096(3) 0.6664(3) 0.0154(7) Uani 1 1 d . . .
H11 H 0.8668 1.3437 0.5987 0.019 Uiso 1 1 calc R . .
C12 C 0.8291(3) 1.4793(3) 0.7412(3) 0.0180(8) Uani 1 1 d . . .
C13 C 1.0449(3) 0.6673(3) 0.6804(3) 0.0205(8) Uani 1 1 d . . .
C14 C 1.1613(3) 0.6723(3) 0.6782(3) 0.0301(4) Uani 1 1 d . . .
C15 C 1.1756(3) 0.6901(3) 0.7685(3) 0.0301(4) Uani 1 1 d . . .
H15 H 1.1116 0.6998 0.8315 0.036 Uiso 1 1 calc R . .
C16 C 1.2821(3) 0.6943(3) 0.7703(3) 0.0301(4) Uani 1 1 d . . .
C17 C 1.3768(3) 0.6784(3) 0.6759(3) 0.0301(4) Uani 1 1 d . . .
C18 C 1.3605(3) 0.6623(3) 0.5821(3) 0.0301(4) Uani 1 1 d . . .
H18 H 1.4234 0.6536 0.5180 0.036 Uiso 1 1 calc R . .
C19 C 1.2555(3) 0.6592(3) 0.5839(3) 0.0301(4) Uani 1 1 d . . .
H19 H 1.2454 0.6481 0.5209 0.036 Uiso 1 1 calc R . .
C20 C 1.4843(3) 0.6800(3) 0.6779(3) 0.0315(10) Uani 1 1 d . . .
H20 H 1.5481 0.6708 0.6146 0.038 Uiso 1 1 calc R . .
C21 C 1.4993(3) 0.6945(3) 0.7686(3) 0.0237(9) Uani 1 1 d . . .
C22 C 1.4050(3) 0.7099(3) 0.8628(3) 0.0275(9) Uani 1 1 d . . .
H22 H 1.4146 0.7195 0.9264 0.033 Uiso 1 1 calc R . .
C23 C 1.3000(3) 0.7111(3) 0.8617(3) 0.0306(10) Uani 1 1 d . . .
H23 H 1.2369 0.7236 0.9250 0.037 Uiso 1 1 calc R . .
C24 C 1.6147(3) 0.6912(3) 0.7691(3) 0.0238(9) Uani 1 1 d . . .
N1A N 0.8040(4) 0.6781(10) 0.9795(13) 0.0209(9) Uani 0.522(5) 1 d PD . 1
N2A N 0.8754(4) 0.6767(9) 1.4640(12) 0.0162(10) Uani 0.522(5) 1 d PD . 1
C25A C 0.7709(6) 0.7656(7) 1.0350(6) 0.0209(9) Uani 0.522(5) 1 d PD . 1
H25A H 0.7377 0.8240 1.0081 0.025 Uiso 0.522(5) 1 calc PR . 1
C26A C 0.7845(6) 0.7711(6) 1.1302(6) 0.0209(9) Uani 0.522(5) 1 d PD . 1
H26A H 0.7619 0.8313 1.1695 0.025 Uiso 0.522(5) 1 calc PR . 1
C27A C 0.8379(8) 0.6744(15) 1.166(2) 0.0209(9) Uani 0.522(5) 1 d PD . 1
C28A C 0.8679(6) 0.5929(5) 1.1087(5) 0.0209(9) Uani 0.522(5) 1 d PD . 1
H28A H 0.9014 0.5322 1.1318 0.025 Uiso 0.522(5) 1 calc PR . 1
C29A C 0.8509(6) 0.5947(5) 1.0152(5) 0.0209(9) Uani 0.522(5) 1 d PD . 1
H29A H 0.8732 0.5349 0.9751 0.025 Uiso 0.522(5) 1 calc PR . 1
C30A C 0.8580(4) 0.6787(7) 1.2678(9) 0.0162(10) Uani 0.522(5) 1 d PD . 1
C31B C 0.8894(4) 0.5982(7) 1.3115(8) 0.0205(11) Uani 0.478(5) 1 d PD . 2
H31B H 0.9231 0.5417 1.2678 0.025 Uiso 0.478(5) 1 calc PR . 2
C32B C 0.8998(5) 0.5999(7) 1.4069(8) 0.015(2) Uani 0.478(5) 1 d PD . 2
H32B H 0.9413 0.5435 1.4275 0.018 Uiso 0.478(5) 1 calc PR . 2
C33A C 0.8818(5) 0.7628(5) 1.4044(5) 0.0171(16) Uani 0.522(5) 1 d PDU . 1
H33A H 0.8925 0.8240 1.4299 0.021 Uiso 0.522(5) 1 calc PR . 1
C34A C 0.8736(5) 0.7673(5) 1.3074(5) 0.0162(10) Uani 0.522(5) 1 d PD . 1
H34A H 0.8787 0.8306 1.2674 0.019 Uiso 0.522(5) 1 calc PR . 1
N1B N 0.7906(4) 0.6827(11) 0.9823(14) 0.0175(11) Uani 0.478(5) 1 d PD . 2
N2B N 0.8549(6) 0.6763(10) 1.4722(14) 0.0205(11) Uani 0.478(5) 1 d PD . 2
C25B C 0.8083(5) 0.7614(9) 1.0191(9) 0.035(3) Uani 0.478(5) 1 d PDU . 2
H25B H 0.8124 0.8242 0.9783 0.042 Uiso 0.478(5) 1 calc PR . 2
C26B C 0.8221(5) 0.7631(7) 1.1140(7) 0.0175(11) Uani 0.478(5) 1 d PDU . 2
H26B H 0.8349 0.8268 1.1335 0.021 Uiso 0.478(5) 1 calc PR . 2
C27B C 0.8188(6) 0.6870(12) 1.1757(18) 0.022(3) Uani 0.478(5) 1 d PD . 2
C28B C 0.7988(6) 0.5923(6) 1.1401(6) 0.0175(11) Uani 0.478(5) 1 d PD . 2
H28B H 0.7947 0.5295 1.1810 0.021 Uiso 0.478(5) 1 calc PR . 2
C29B C 0.7861(5) 0.5978(6) 1.0449(6) 0.0175(11) Uani 0.478(5) 1 d PD . 2
H29B H 0.7731 0.5363 1.0216 0.021 Uiso 0.478(5) 1 calc PR . 2
C30B C 0.8286(6) 0.6804(8) 1.2787(11) 0.0205(11) Uani 0.478(5) 1 d PD . 2
C31A C 0.8515(4) 0.5907(6) 1.3293(7) 0.0162(10) Uani 0.522(5) 1 d PD . 1
H31A H 0.8408 0.5286 1.3052 0.019 Uiso 0.522(5) 1 calc PR . 1
C32A C 0.8603(5) 0.5908(8) 1.4267(8) 0.0162(10) Uani 0.522(5) 1 d PD . 1
H32A H 0.8555 0.5284 1.4681 0.019 Uiso 0.522(5) 1 calc PR . 1
C33B C 0.7950(6) 0.7574(6) 1.4409(6) 0.031(2) Uani 0.478(5) 1 d PD . 2
H33B H 0.7622 0.8129 1.4861 0.037 Uiso 0.478(5) 1 calc PR . 2
C34B C 0.7815(6) 0.7605(5) 1.3472(6) 0.0205(11) Uani 0.478(5) 1 d PD . 2
H34B H 0.7397 0.8177 1.3283 0.025 Uiso 0.478(5) 1 calc PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.007(2) . ?
Co1 O7 2.015(2) 1_545 ?
Co1 O5 2.022(3) 1_455 ?
Co1 N1B 2.06(2) . ?
Co1 N1A 2.085(18) . ?
Co1 O3 2.093(3) . ?
Co1 Co2 2.7675(8) . ?
O1 C1 1.260(4) . ?
C1 O2 1.271(4) . ?
C1 C2 1.496(4) . ?
Co2 O8 2.015(2) 1_545 ?
Co2 O4 2.017(3) . ?
Co2 O2 2.021(2) . ?
Co2 N2B 2.06(2) 1_554 ?
Co2 N2A 2.063(16) 1_554 ?
Co2 O6 2.081(3) 1_455 ?
C2 C7 1.371(4) . ?
C2 C3 1.405(5) . ?
O3 C13 1.260(4) . ?
C3 C4 1.355(5) . ?
O4 C13 1.263(4) . ?
C4 C5 1.424(4) . ?
O5 C24 1.265(4) . ?
O5 Co1 2.022(3) 1_655 ?
C5 C11 1.410(4) . ?
C5 C6 1.423(5) . ?
O6 C24 1.256(4) . ?
O6 Co2 2.081(3) 1_655 ?
C6 C7 1.407(5) . ?
C6 C8 1.417(5) . ?
O7 C12 1.267(4) . ?
O7 Co1 2.015(2) 1_565 ?
O8 C12 1.255(4) . ?
O8 Co2 2.015(2) 1_565 ?
C8 C9 1.363(5) . ?
C9 C10 1.423(5) . ?
C10 C11 1.363(5) . ?
C10 C12 1.492(5) . ?
C13 C14 1.506(5) . ?
C14 C15 1.366(5) . ?
C14 C19 1.409(5) . ?
C15 C16 1.397(5) . ?
C16 C23 1.402(5) . ?
C16 C17 1.417(5) . ?
C17 C20 1.407(5) . ?
C17 C18 1.420(5) . ?
C18 C19 1.357(5) . ?
C20 C21 1.365(5) . ?
C21 C22 1.412(5) . ?
C21 C24 1.494(5) . ?
C22 C23 1.365(5) . ?
N1A C29A 1.336(14) . ?
N1A C25A 1.369(18) . ?
N2A C33A 1.327(14) . ?
N2A C32A 1.343(19) . ?
N2A Co2 2.063(16) 1_556 ?
C25A C26A 1.395(11) . ?
C26A C27A 1.51(2) . ?
C27A C28A 1.32(2) . ?
C27A C30A 1.53(3) . ?
C28A C29A 1.383(9) . ?
C30A C31A 1.360(14) . ?
C30A C34A 1.393(12) . ?
C31B C32B 1.371(12) . ?
C31B C30B 1.405(16) . ?
C32B N2B 1.33(2) . ?
C33A C34A 1.373(8) . ?
N1B C25B 1.27(2) . ?
N1B C29B 1.339(16) . ?
N2B C33B 1.379(16) . ?
N2B Co2 2.06(2) 1_556 ?
C25B C26B 1.386(13) . ?
C26B C27B 1.25(2) . ?
C27B C28B 1.460(19) . ?
C27B C30B 1.46(3) . ?
C28B C29B 1.376(9) . ?
C30B C34B 1.396(14) . ?
C31A C32A 1.387(12) . ?
C33B C34B 1.361(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O7 165.34(10) . 1_545 ?
O1 Co1 O5 91.31(10) . 1_455 ?
O7 Co1 O5 91.36(11) 1_545 1_455 ?
O1 Co1 N1B 96.0(4) . . ?
O7 Co1 N1B 97.4(4) 1_545 . ?
O5 Co1 N1B 103.93(16) 1_455 . ?
O1 Co1 N1A 97.1(4) . . ?
O7 Co1 N1A 95.8(4) 1_545 . ?
O5 Co1 N1A 108.31(16) 1_455 . ?
N1B Co1 N1A 4.6(3) . . ?
O1 Co1 O3 86.31(10) . . ?
O7 Co1 O3 87.49(11) 1_545 . ?
O5 Co1 O3 165.42(10) 1_455 . ?
N1B Co1 O3 90.63(15) . . ?
N1A Co1 O3 86.26(15) . . ?
O1 Co1 Co2 83.39(6) . . ?
O7 Co1 Co2 81.99(7) 1_545 . ?
O5 Co1 Co2 96.44(7) 1_455 . ?
N1B Co1 Co2 159.63(14) . . ?
N1A Co1 Co2 155.22(14) . . ?
O3 Co1 Co2 69.01(7) . . ?
C1 O1 Co1 124.5(2) . . ?
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 116.7(3) . . ?
O8 Co2 O4 92.60(10) 1_545 . ?
O8 Co2 O2 164.38(9) 1_545 . ?
O4 Co2 O2 90.79(10) . . ?
O8 Co2 N2B 97.3(4) 1_545 1_554 ?
O4 Co2 N2B 108.9(2) . 1_554 ?
O2 Co2 N2B 96.0(4) . 1_554 ?
O8 Co2 N2A 98.5(3) 1_545 1_554 ?
O4 Co2 N2A 102.03(16) . 1_554 ?
O2 Co2 N2A 95.7(3) . 1_554 ?
N2B Co2 N2A 6.9(3) 1_554 1_554 ?
O8 Co2 O6 86.14(10) 1_545 1_455 ?
O4 Co2 O6 164.54(10) . 1_455 ?
O2 Co2 O6 86.54(10) . 1_455 ?
N2B Co2 O6 86.6(2) 1_554 1_455 ?
N2A Co2 O6 93.38(17) 1_554 1_455 ?
O8 Co2 Co1 82.83(6) 1_545 . ?
O4 Co2 Co1 96.05(7) . . ?
O2 Co2 Co1 81.65(6) . . ?
N2B Co2 Co1 155.0(2) 1_554 . ?
N2A Co2 Co1 161.76(16) 1_554 . ?
O6 Co2 Co1 68.50(7) 1_455 . ?
C1 O2 Co2 125.7(2) . . ?
C7 C2 C3 119.7(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 120.4(3) . . ?
C13 O3 Co1 140.0(2) . . ?
C4 C3 C2 121.0(3) . . ?
C13 O4 Co2 110.2(2) . . ?
C3 C4 C5 120.8(3) . . ?
C24 O5 Co1 109.3(2) . 1_655 ?
C11 C5 C6 119.0(3) . . ?
C11 C5 C4 122.7(3) . . ?
C6 C5 C4 118.3(3) . . ?
C24 O6 Co2 141.1(3) . 1_655 ?
C7 C6 C8 122.2(3) . . ?
C7 C6 C5 119.2(3) . . ?
C8 C6 C5 118.6(3) . . ?
C12 O7 Co1 125.4(2) . 1_565 ?
C2 C7 C6 121.0(3) . . ?
C12 O8 Co2 124.7(2) . 1_565 ?
C9 C8 C6 120.6(4) . . ?
C8 C9 C10 121.2(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C12 120.9(3) . . ?
C9 C10 C12 120.3(3) . . ?
C10 C11 C5 121.8(3) . . ?
O8 C12 O7 124.9(3) . . ?
O8 C12 C10 117.7(3) . . ?
O7 C12 C10 117.3(3) . . ?
O3 C13 O4 124.4(3) . . ?
O3 C13 C14 117.5(3) . . ?
O4 C13 C14 118.2(3) . . ?
C15 C14 C19 119.7(4) . . ?
C15 C14 C13 119.7(3) . . ?
C19 C14 C13 120.6(3) . . ?
C14 C15 C16 121.6(4) . . ?
C15 C16 C23 123.1(4) . . ?
C15 C16 C17 118.5(3) . . ?
C23 C16 C17 118.4(4) . . ?
C20 C17 C16 118.7(3) . . ?
C20 C17 C18 122.0(3) . . ?
C16 C17 C18 119.3(4) . . ?
C19 C18 C17 120.2(4) . . ?
C18 C19 C14 120.7(4) . . ?
C21 C20 C17 121.7(4) . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 C24 120.3(3) . . ?
C22 C21 C24 120.0(3) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C16 122.1(4) . . ?
O6 C24 O5 124.6(4) . . ?
O6 C24 C21 117.2(3) . . ?
O5 C24 C21 118.2(3) . . ?
C29A N1A C25A 120.7(14) . . ?
C29A N1A Co1 120.5(10) . . ?
C25A N1A Co1 118.7(9) . . ?
C33A N2A C32A 117.7(14) . . ?
C33A N2A Co2 123.1(9) . 1_556 ?
C32A N2A Co2 118.7(10) . 1_556 ?
N1A C25A C26A 121.6(10) . . ?
C25A C26A C27A 115.0(12) . . ?
C28A C27A C26A 120(2) . . ?
C28A C27A C30A 123.1(17) . . ?
C26A C27A C30A 116.6(15) . . ?
C27A C28A C29A 120.5(13) . . ?
N1A C29A C28A 121.9(9) . . ?
C31A C30A C34A 116.9(11) . . ?
C31A C30A C27A 117.7(12) . . ?
C34A C30A C27A 125.2(11) . . ?
C32B C31B C30B 119.7(11) . . ?
N2B C32B C31B 123.5(12) . . ?
N2A C33A C34A 123.0(9) . . ?
C33A C34A C30A 119.8(7) . . ?
C25B N1B C29B 113.4(16) . . ?
C25B N1B Co1 123.4(12) . . ?
C29B N1B Co1 122.8(11) . . ?
C32B N2B C33B 117.4(17) . . ?
C32B N2B Co2 121.8(12) . 1_556 ?
C33B N2B Co2 120.9(10) . 1_556 ?
N1B C25B C26B 125.2(13) . . ?
C27B C26B C25B 124.6(14) . . ?
C26B C27B C28B 114(2) . . ?
C26B C27B C30B 129.3(15) . . ?
C28B C27B C30B 116.3(14) . . ?
C29B C28B C27B 117.1(12) . . ?
N1B C29B C28B 125.5(10) . . ?
C34B C30B C31B 116.8(13) . . ?
C34B C30B C27B 120.2(10) . . ?
C31B C30B C27B 122.9(12) . . ?
C30A C31A C32A 120.8(10) . . ?
N2A C32A C31A 121.8(11) . . ?
C34B C33B N2B 122.0(10) . . ?
C33B C34B C30B 120.7(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.850
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.087
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.069 -0.005 0.023 867 175 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_LJB_2fa'_1
_database_code_depnum_ccdc_archive 'CCDC 1052169'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H10 Co N O4'
_chemical_formula_sum            'C17 H10 Co N O4'
_chemical_formula_weight         351.19

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           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                   7.7116(7)
_cell_length_b                   10.2889(10)
_cell_length_c                   11.0085(10)
_cell_angle_alpha                71.4300(10)
_cell_angle_beta                 86.2820(10)
_cell_angle_gamma                82.2650(10)
_cell_volume                     820.22(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4592
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.29

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23571
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.30
_reflns_number_total             4064
_reflns_number_gt                3101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0674P)²+0.6200P] 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         4064
_refine_ls_number_parameters     236
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.060
_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 0.64464(5) 0.54651(4) 0.54260(4) 0.02856(14) Uani 1 1 d . . .
O4 O 0.2322(3) 0.4990(2) 0.6077(2) 0.0379(5) Uani 1 1 d . . .
O3 O 0.4550(3) 0.5803(2) 0.6698(2) 0.0374(5) Uani 1 1 d . A .
O2 O 0.2499(3) 0.6221(2) 0.3128(2) 0.0425(6) Uani 1 1 d . . .
N1A N 0.7683(18) 0.716(2) 0.5281(9) 0.047(2) Uani 0.501(12) 1 d PD A 1
O1 O 0.4682(4) 0.6824(3) 0.3964(2) 0.0463(6) Uani 1 1 d . A .
C7 C 0.3055(4) 0.5400(3) 0.6858(3) 0.0306(6) Uani 1 1 d . . .
C8 C 0.2099(4) 0.5364(3) 0.8099(3) 0.0342(7) Uani 1 1 d . A .
C1 C 0.3642(5) 0.7012(3) 0.3077(3) 0.0379(7) Uani 1 1 d . . .
C2 C 0.3827(5) 0.8191(4) 0.1876(3) 0.0434(8) Uani 1 1 d . A .
C4 C 0.5368(5) 0.8753(4) 0.1629(3) 0.0498(9) Uani 1 1 d . . .
H4 H 0.6235 0.8455 0.2240 0.060 Uiso 1 1 calc R A .
C5 C 0.5663(5) 0.9780(4) 0.0458(4) 0.0511(10) Uani 1 1 d . . .
C12 C -0.0436(4) 0.4865(4) 0.9512(3) 0.0375(7) Uani 1 1 d . . .
C11 C 0.0449(4) 0.4975(4) 0.8321(3) 0.0385(8) Uani 1 1 d . . .
H11 H -0.0098 0.4781 0.7681 0.046 Uiso 1 1 calc R A .
C9 C 0.2939(5) 0.5644(4) 0.9064(3) 0.0481(9) Uani 1 1 d . . .
H9 H 0.4057 0.5914 0.8908 0.058 Uiso 1 1 calc R A .
C10 C 0.2134(5) 0.5524(5) 1.0229(3) 0.0522(10) Uani 1 1 d . . .
H10 H 0.2718 0.5703 1.0862 0.063 Uiso 1 1 calc R . .
C3 C 0.2505(6) 0.8627(4) 0.0970(4) 0.0595(11) Uani 1 1 d . . .
H3 H 0.1467 0.8226 0.1144 0.071 Uiso 1 1 calc R A .
C6 C 0.2727(5) 0.9640(5) -0.0172(4) 0.0681(14) Uani 1 1 d . . .
H6 H 0.1828 0.9946 -0.0757 0.082 Uiso 1 1 calc R . .
C15A C 0.9504(5) 0.9433(5) 0.5039(4) 0.058(2) Uani 0.501(12) 1 d PD . 1
C17A C 0.6878(11) 0.8297(9) 0.5595(10) 0.047(2) Uani 0.501(12) 1 d PD A 1
H17A H 0.5720 0.8296 0.5889 0.056 Uiso 0.501(12) 1 calc PR A 1
C16A C 0.7715(11) 0.9439(10) 0.5493(9) 0.058(2) Uani 0.501(12) 1 d PD A 1
H16A H 0.7134 1.0188 0.5713 0.070 Uiso 0.501(12) 1 calc PR A 1
C16B C 0.8406(12) 0.8873(9) 0.6125(9) 0.054(2) Uani 0.499(12) 1 d PD A 2
H16B H 0.8165 0.9340 0.6726 0.065 Uiso 0.499(12) 1 calc PR A 2
C17B C 0.7571(10) 0.7747(8) 0.6211(7) 0.0370(18) Uani 0.499(12) 1 d PD A 2
H17B H 0.6765 0.7465 0.6879 0.044 Uiso 0.499(12) 1 calc PR A 2
C14B C 0.9926(13) 0.8578(13) 0.4267(10) 0.036(2) Uani 0.499(12) 1 d PDU A 2
H14B H 1.0723 0.8829 0.3587 0.043 Uiso 0.499(12) 1 calc PR A 2
C14A C 1.0208(16) 0.8326(15) 0.4753(9) 0.043(3) Uani 0.501(12) 1 d PD A 1
H14A H 1.1364 0.8288 0.4456 0.052 Uiso 0.501(12) 1 calc PR A 1
C13A C 0.9311(19) 0.7227(15) 0.4874(10) 0.036(3) Uani 0.501(12) 1 d PD A 1
H13A H 0.9897 0.6480 0.4653 0.043 Uiso 0.501(12) 1 calc PR A 1
C13B C 0.9019(16) 0.7459(13) 0.4436(10) 0.031(2) Uani 0.499(12) 1 d PDU A 2
H13B H 0.9225 0.6965 0.3855 0.037 Uiso 0.499(12) 1 calc PR A 2
N1B N 0.7864(16) 0.7056(18) 0.5393(8) 0.0370(18) Uani 0.499(12) 1 d PDU A 2
C15B C 0.9625(11) 0.9312(8) 0.5124(7) 0.054(2) Uani 0.499(12) 1 d PD . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.007(2) 2_666 ?
Co1 O3 2.032(2) . ?
Co1 N1A 2.06(2) . ?
Co1 O2 2.058(2) 2_666 ?
Co1 N1B 2.08(2) . ?
Co1 O1 2.176(3) . ?
Co1 Co1 2.8617(8) 2_666 ?
O4 C7 1.264(4) . ?
O4 Co1 2.007(2) 2_666 ?
O3 C7 1.260(4) . ?
O2 C1 1.265(4) . ?
O2 Co1 2.058(2) 2_666 ?
N1A C13A 1.31(2) . ?
N1A C17A 1.38(2) . ?
O1 C1 1.254(4) . ?
C7 C8 1.502(4) . ?
C8 C11 1.368(4) . ?
C8 C9 1.402(5) . ?
C1 C2 1.497(4) . ?
C2 C4 1.365(5) . ?
C2 C3 1.400(5) . ?
C4 C5 1.410(5) . ?
C5 C5 1.410(7) 2_675 ?
C5 C6 1.423(5) 2_675 ?
C12 C10 1.406(5) 2_567 ?
C12 C11 1.418(4) . ?
C12 C12 1.420(6) 2_567 ?
C9 C10 1.365(4) . ?
C10 C12 1.406(5) 2_567 ?
C3 C6 1.371(5) . ?
C6 C5 1.423(5) 2_675 ?
C15A C14A 1.315(16) . ?
C15A C16A 1.437(9) . ?
C15A C15A 1.457(9) 2_776 ?
C17A C16A 1.385(10) . ?
C16B C17B 1.375(9) . ?
C16B C15B 1.401(10) . ?
C17B N1B 1.306(17) . ?
C14B C15B 1.377(15) . ?
C14B C13B 1.383(19) . ?
C14A C13A 1.37(2) . ?
C13B N1B 1.332(17) . ?
C15B C15B 1.538(14) 2_776 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O3 162.11(9) 2_666 . ?
O4 Co1 N1A 96.8(4) 2_666 . ?
O3 Co1 N1A 96.2(4) . . ?
O4 Co1 O2 98.85(10) 2_666 2_666 ?
O3 Co1 O2 88.06(10) . 2_666 ?
N1A Co1 O2 110.4(2) . 2_666 ?
O4 Co1 N1B 96.9(4) 2_666 . ?
O3 Co1 N1B 97.1(4) . . ?
N1A Co1 N1B 5.2(4) . . ?
O2 Co1 N1B 105.23(19) 2_666 . ?
O4 Co1 O1 83.02(10) 2_666 . ?
O3 Co1 O1 85.36(10) . . ?
N1A Co1 O1 87.3(2) . . ?
O2 Co1 O1 161.69(10) 2_666 . ?
N1B Co1 O1 92.5(2) . . ?
O4 Co1 Co1 82.76(7) 2_666 2_666 ?
O3 Co1 Co1 79.53(6) . 2_666 ?
N1A Co1 Co1 144.7(2) . 2_666 ?
O2 Co1 Co1 104.54(7) 2_666 2_666 ?
N1B Co1 Co1 149.9(2) . 2_666 ?
O1 Co1 Co1 57.45(7) . 2_666 ?
C7 O4 Co1 124.16(19) . 2_666 ?
C7 O3 Co1 126.69(19) . . ?
C1 O2 Co1 98.1(2) . 2_666 ?
C13A N1A C17A 115.5(18) . . ?
C13A N1A Co1 121.3(14) . . ?
C17A N1A Co1 123.3(10) . . ?
C1 O1 Co1 150.8(2) . . ?
O3 C7 O4 125.3(3) . . ?
O3 C7 C8 117.1(3) . . ?
O4 C7 C8 117.6(3) . . ?
C11 C8 C9 119.8(3) . . ?
C11 C8 C7 120.1(3) . . ?
C9 C8 C7 119.9(3) . . ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 118.1(3) . . ?
O2 C1 C2 118.6(3) . . ?
C4 C2 C3 120.5(3) . . ?
C4 C2 C1 118.8(3) . . ?
C3 C2 C1 120.5(3) . . ?
C2 C4 C5 120.9(3) . . ?
C4 C5 C5 118.8(4) . 2_675 ?
C4 C5 C6 121.7(3) . 2_675 ?
C5 C5 C6 119.4(4) 2_675 2_675 ?
C10 C12 C11 122.4(3) 2_567 . ?
C10 C12 C12 118.8(3) 2_567 2_567 ?
C11 C12 C12 118.8(4) . 2_567 ?
C8 C11 C12 120.9(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C12 120.9(3) . 2_567 ?
C6 C3 C2 120.5(4) . . ?
C3 C6 C5 119.8(4) . 2_675 ?
C14A C15A C16A 116.3(7) . . ?
C14A C15A C15A 122.3(8) . 2_776 ?
C16A C15A C15A 121.4(6) . 2_776 ?
N1A C17A C16A 123.1(10) . . ?
C17A C16A C15A 118.1(7) . . ?
C17B C16B C15B 119.4(6) . . ?
N1B C17B C16B 122.7(8) . . ?
C15B C14B C13B 118.7(10) . . ?
C15A C14A C13A 122.9(11) . . ?
N1A C13A C14A 124.1(15) . . ?
N1B C13B C14B 123.0(14) . . ?
C17B N1B C13B 118.7(16) . . ?
C17B N1B Co1 122.7(8) . . ?
C13B N1B Co1 118.4(12) . . ?
C14B C15B C16B 117.5(7) . . ?
C14B C15B C15B 121.0(9) . 2_776 ?
C16B C15B C15B 120.8(9) . 2_776 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.085
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.180 0.155 54 2 ' '
2 -0.001 0.820 0.845 54 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_LJB_2fa_2
_database_code_depnum_ccdc_archive 'CCDC 1052170'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Co2 N2 O8'
_chemical_formula_sum            'C34 H20 Co2 N2 O8'
_chemical_formula_weight         702.38

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           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                   12.9698(12)
_cell_length_b                   13.1304(12)
_cell_length_c                   13.7579(13)
_cell_angle_alpha                85.0410(10)
_cell_angle_beta                 68.0140(10)
_cell_angle_gamma                83.544(2)
_cell_volume                     2156.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8549
_exptl_absorpt_correction_T_max  0.9684
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54070
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         28.36
_reflns_number_total             10710
_reflns_number_gt                8589
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
In case of 2fa the bpy linker is disordered over three positions (Figure S12). 
As a result of that, the thermal parameters of the bpy fragment are substantially 
different resulting in some A and B levels alerts in the checkcif. Also, one of 
the nitrogen atoms (N2A) has been refined isotropically. We tried to model the
 disorder to best of our knowledge
;

_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)+(0.0464P)²+1.2397P] 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         10710
_refine_ls_number_parameters     458
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.095
_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 0.79124(2) 0.681164(17) 0.832724(17) 0.01157(7) Uani 1 1 d . . .
O1 O 0.96618(12) 0.67064(11) 0.76889(11) 0.0237(3) Uani 1 1 d . . .
C1 C 1.04521(16) 0.66768(14) 0.68022(14) 0.0172(4) Uani 1 1 d . . .
Co2 Co 0.86896(2) 0.673244(16) 0.616806(17) 0.01097(7) Uani 1 1 d . . .
O2 O 1.03324(11) 0.66116(10) 0.59427(10) 0.0183(3) Uani 1 1 d . . .
C2 C 1.16130(16) 0.67228(15) 0.67826(15) 0.0202(4) Uani 1 1 d . . .
O3 O 1.62630(12) 0.69311(12) 0.85660(12) 0.0279(3) Uani 1 1 d . . .
C3 C 1.25462(19) 0.6586(2) 0.58404(17) 0.0404(6) Uani 1 1 d . . .
H3 H 1.2440 0.6475 0.5212 0.048 Uiso 1 1 calc R . .
O4 O 1.69543(12) 0.68796(11) 0.68150(12) 0.0263(3) Uani 1 1 d . . .
C4 C 1.3601(2) 0.6612(3) 0.58283(18) 0.0483(8) Uani 1 1 d . . .
H4 H 1.4222 0.6510 0.5192 0.058 Uiso 1 1 calc R . .
O5 O 0.79826(13) 0.83328(10) 0.80080(10) 0.0211(3) Uani 1 1 d . . .
C5 C 1.37795(17) 0.67872(18) 0.67509(15) 0.0266(5) Uani 1 1 d . . .
O6 O 0.86108(12) 0.82715(9) 0.62546(10) 0.0173(3) Uani 1 1 d . . .
C6 C 1.28365(16) 0.69352(15) 0.76982(14) 0.0181(4) Uani 1 1 d . . .
O7 O 0.80129(13) 1.52685(10) 0.82530(10) 0.0220(3) Uani 1 1 d . . .
C7 C 1.17570(16) 0.68938(15) 0.76875(14) 0.0186(4) Uani 1 1 d . . .
H7 H 1.1124 0.6986 0.8317 0.022 Uiso 1 1 calc R . .
O8 O 0.85834(12) 1.52110(9) 0.65054(10) 0.0171(3) Uani 1 1 d . . .
C8 C 1.30065(18) 0.71121(18) 0.86192(16) 0.0265(4) Uani 1 1 d . . .
H8 H 1.2380 0.7235 0.9248 0.032 Uiso 1 1 calc R . .
C9 C 1.40621(18) 0.71094(17) 0.86239(16) 0.0260(4) Uani 1 1 d . . .
H9 H 1.4164 0.7213 0.9256 0.031 Uiso 1 1 calc R . .
C10 C 1.50019(16) 0.69513(15) 0.76845(15) 0.0206(4) Uani 1 1 d . . .
C11 C 1.48579(17) 0.68025(18) 0.67781(16) 0.0280(5) Uani 1 1 d . . .
H11 H 1.5494 0.6707 0.6151 0.034 Uiso 1 1 calc R . .
C12 C 1.61538(17) 0.69215(14) 0.76911(16) 0.0212(4) Uani 1 1 d . . .
C13 C 0.83004(16) 0.87448(13) 0.70927(14) 0.0157(4) Uani 1 1 d . . .
C14 C 0.83284(16) 0.98906(13) 0.69836(14) 0.0162(4) Uani 1 1 d . . .
C15 C 0.86412(18) 1.03918(14) 0.59803(14) 0.0207(4) Uani 1 1 d . . .
H15 H 0.8820 1.0003 0.5378 0.025 Uiso 1 1 calc R . .
C16 C 0.86893(19) 1.14289(14) 0.58664(14) 0.0224(4) Uani 1 1 d . . .
H16 H 0.8901 1.1756 0.5185 0.027 Uiso 1 1 calc R . .
C17 C 0.84268(16) 1.20243(13) 0.67518(13) 0.0149(3) Uani 1 1 d . . .
C18 C 0.8105(2) 1.15221(14) 0.77612(15) 0.0293(5) Uani 1 1 d . . .
C19 C 0.8055(2) 1.04402(15) 0.78539(16) 0.0318(5) Uani 1 1 d . . .
H19 H 0.7829 1.0098 0.8528 0.038 Uiso 1 1 calc R . .
C20 C 0.7841(3) 1.21135(17) 0.86515(18) 0.0580(10) Uani 1 1 d . . .
H20 H 0.7627 1.1786 0.9333 0.070 Uiso 1 1 calc R . .
C21 C 0.7892(2) 1.31598(15) 0.85329(16) 0.0317(4) Uani 1 1 d . . .
H21 H 0.7697 1.3550 0.9136 0.038 Uiso 1 1 calc R . .
C22 C 0.8232(2) 1.36602(15) 0.75294(15) 0.0317(4) Uani 1 1 d . . .
C23 C 0.84761(15) 1.31030(13) 0.66586(14) 0.0150(3) Uani 1 1 d . . .
H23 H 0.8681 1.3445 0.5985 0.018 Uiso 1 1 calc R . .
C24 C 0.82809(17) 1.47972(13) 0.74182(14) 0.0172(4) Uani 1 1 d . . .
N1B N 0.8591(5) 0.6858(9) 0.4670(11) 0.008 Uiso 0.287(6) 1 d PD . 2
C27B C 0.8420(6) 0.6827(9) 0.2699(9) 0.005 Uiso 0.287(6) 1 d PD . 2
C30B C 0.8429(5) 0.6821(9) 0.1661(9) 0.016 Uiso 0.337(5) 1 d PD . 2
C29B C 0.9032(5) 0.6012(7) 0.4054(7) 0.005 Uiso 0.287(6) 1 d PD . 2
H29B H 0.9397 0.5432 0.4292 0.006 Uiso 0.287(6) 1 calc PR . 2
C28B C 0.8924(6) 0.6033(6) 0.3064(6) 0.010 Uiso 0.287(6) 1 d PD . 2
H28B H 0.9226 0.5455 0.2644 0.013 Uiso 0.287(6) 1 calc PR . 2
C25B C 0.8114(9) 0.7612(7) 0.4348(7) 0.024 Uiso 0.287(6) 1 d PD . 2
H25B H 0.7819 0.8182 0.4781 0.028 Uiso 0.287(6) 1 calc PR . 2
C26B C 0.7997(10) 0.7655(7) 0.3389(8) 0.030 Uiso 0.287(6) 1 d PD . 2
H26B H 0.7625 0.8250 0.3183 0.036 Uiso 0.287(6) 1 calc PR . 2
C32B C 0.7688(6) 0.7580(7) 0.0364(9) 0.014 Uiso 0.337(5) 1 d PD . 2
H32B H 0.7291 0.8138 0.0132 0.016 Uiso 0.337(5) 1 calc PR . 2
C31B C 0.7833(6) 0.7655(8) 0.1299(9) 0.021 Uiso 0.337(5) 1 d PD . 2
H31B H 0.7541 0.8249 0.1696 0.025 Uiso 0.337(5) 1 calc PR . 2
C33B C 0.8626(5) 0.5993(5) 0.0092(5) 0.019 Uiso 0.337(5) 1 d PD . 2
H33B H 0.8901 0.5416 -0.0333 0.023 Uiso 0.337(5) 1 calc PR . 2
C34B C 0.8825(5) 0.5979(5) 0.1021(5) 0.019 Uiso 0.337(5) 1 d PD . 2
H34B H 0.9227 0.5402 0.1219 0.023 Uiso 0.337(5) 1 calc PR . 2
N2B N 0.8070(8) 0.6777(12) -0.0227(13) 0.045 Uiso 0.337(5) 1 d PD . 2
C26A C 0.8694(3) 0.7678(3) 0.3075(3) 0.0245(7) Uani 0.537(4) 1 d PD . 1
H26A H 0.8721 0.8309 0.2676 0.029 Uiso 0.537(4) 1 calc PR . 1
C25A C 0.8782(3) 0.7633(3) 0.4054(3) 0.0210(9) Uani 0.537(4) 1 d PD . 1
H25A H 0.8870 0.8246 0.4322 0.025 Uiso 0.537(4) 1 calc PR . 1
C33A C 0.8074(4) 0.5926(4) 0.0351(4) 0.0288(14) Uani 0.543(6) 1 d PD . 1
H33A H 0.8074 0.5296 0.0059 0.035 Uiso 0.543(6) 1 calc PR . 1
C34A C 0.8208(5) 0.5887(3) 0.1296(3) 0.0271(9) Uani 0.543(6) 1 d PD . 1
H34A H 0.8297 0.5246 0.1645 0.032 Uiso 0.543(6) 1 calc PR . 1
C28A C 0.8530(4) 0.5888(4) 0.3275(3) 0.0245(7) Uani 0.537(4) 1 d PD . 1
H28A H 0.8441 0.5270 0.3014 0.029 Uiso 0.537(4) 1 calc PR . 1
C29A C 0.8622(3) 0.5882(3) 0.4256(4) 0.0229(10) Uani 0.537(4) 1 d PD . 1
H29A H 0.8595 0.5249 0.4652 0.027 Uiso 0.537(4) 1 calc PR . 1
C32A C 0.7949(4) 0.7684(4) 0.0259(5) 0.0254(14) Uani 0.543(6) 1 d PD . 1
H32A H 0.7859 0.8318 -0.0102 0.031 Uiso 0.543(6) 1 calc PR . 1
C31A C 0.8081(4) 0.7700(5) 0.1208(5) 0.0271(9) Uani 0.543(6) 1 d PD . 1
H31A H 0.8079 0.8337 0.1487 0.032 Uiso 0.543(6) 1 calc PR . 1
C30A C 0.8212(3) 0.6810(7) 0.1743(8) 0.0271(9) Uani 0.543(6) 1 d PD . 1
C27A C 0.8567(3) 0.6779(6) 0.2701(5) 0.0245(7) Uani 0.537(4) 1 d PD . 1
N1A N 0.8745(2) 0.6719(3) 0.4657(5) 0.0109(9) Uani 0.537(4) 1 d PD . 1
N2A N 0.7944(2) 0.6798(3) -0.0180(3) 0.0012(6) Uiso 0.543(6) 1 d PD . 1
C26C C 0.7646(6) 0.7551(6) 0.3554(6) 0.001 Uiso 0.177(6) 1 d PD . 3
H26C H 0.7203 0.8103 0.3370 0.001 Uiso 0.177(6) 1 calc PR . 3
C25C C 0.7796(7) 0.7508(6) 0.4497(7) 0.001 Uiso 0.177(6) 1 d PD . 3
H25C H 0.7440 0.8051 0.4953 0.001 Uiso 0.177(6) 1 calc PR . 3
C32C C 0.8673(6) 0.7533(10) -0.0061(11) 0.014 Uiso 0.121(3) 1 d PD . 3
H32C H 0.8994 0.8047 -0.0584 0.016 Uiso 0.121(3) 1 calc PR . 3
C31C C 0.8751(10) 0.7554(11) 0.0933(12) 0.016 Uiso 0.121(3) 1 d PD . 3
H31C H 0.9114 0.8067 0.1097 0.019 Uiso 0.121(3) 1 calc PR . 3
C29C C 0.8884(14) 0.6022(17) 0.418(2) 0.016 Uiso 0.177(6) 1 d PD . 3
H29C H 0.9312 0.5499 0.4426 0.019 Uiso 0.177(6) 1 calc PR . 3
C33C C 0.7678(11) 0.6036(14) 0.0503(15) 0.001 Uiso 0.121(3) 1 d PD . 3
H33C H 0.7314 0.5522 0.0343 0.002 Uiso 0.121(3) 1 calc PR . 3
C34C C 0.7755(9) 0.6054(9) 0.1515(11) 0.003 Uiso 0.121(3) 1 d PD . 3
H34C H 0.7432 0.5536 0.2033 0.003 Uiso 0.121(3) 1 calc PR . 3
C28C C 0.8862(10) 0.5893(12) 0.3217(12) 0.009 Uiso 0.177(6) 1 d PD . 3
H28C H 0.9242 0.5325 0.2806 0.011 Uiso 0.177(6) 1 calc PR . 3
N2C N 0.8191(10) 0.6853(12) -0.0275(13) 0.003 Uiso 0.121(3) 1 d PD . 3
C30C C 0.8209(14) 0.6693(19) 0.174(3) 0.016 Uiso 0.121(3) 1 d PD . 3
C27C C 0.8173(8) 0.6742(7) 0.2867(8) 0.001 Uiso 0.177(6) 1 d PD . 3
N1C N 0.8403(8) 0.6761(9) 0.4823(9) 0.001 Uiso 0.177(6) 1 d PD . 3


_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 O5 2.0124(13) . ?
Co1 O7 2.0246(13) 1_545 ?
Co1 O3 2.0288(15) 1_455 ?
Co1 N2A 2.068(4) 1_556 ?
Co1 N2B 2.071(19) 1_556 ?
Co1 N2C 2.091(18) 1_556 ?
Co1 O1 2.0969(14) . ?
Co1 Co2 2.7639(4) . ?
O1 C1 1.266(2) . ?
C1 O2 1.260(2) . ?
C1 C2 1.504(3) . ?
Co2 N1C 2.015(12) . ?
Co2 O8 2.0196(12) 1_545 ?
Co2 O6 2.0234(12) . ?
Co2 O2 2.0246(13) . ?
Co2 N1A 2.055(7) . ?
Co2 O4 2.0801(15) 1_455 ?
Co2 N1B 2.104(15) . ?
C2 C7 1.366(3) . ?
C2 C3 1.412(3) . ?
O3 C12 1.265(2) . ?
O3 Co1 2.0289(15) 1_655 ?
C3 C4 1.366(3) . ?
O4 C12 1.263(3) . ?
O4 Co2 2.0802(15) 1_655 ?
C4 C5 1.415(3) . ?
O5 C13 1.262(2) . ?
C5 C11 1.416(3) . ?
C5 C6 1.424(3) . ?
O6 C13 1.264(2) . ?
C6 C8 1.407(3) . ?
C6 C7 1.413(3) . ?
O7 C24 1.264(2) . ?
O7 Co1 2.0246(13) 1_565 ?
O8 C24 1.260(2) . ?
O8 Co2 2.0196(12) 1_565 ?
C8 C9 1.371(3) . ?
C9 C10 1.417(3) . ?
C10 C11 1.361(3) . ?
C10 C12 1.493(3) . ?
C13 C14 1.502(2) . ?
C14 C19 1.362(3) . ?
C14 C15 1.410(2) . ?
C15 C16 1.363(3) . ?
C16 C17 1.416(2) . ?
C17 C18 1.417(2) . ?
C17 C23 1.418(2) . ?
C18 C20 1.418(3) . ?
C18 C19 1.422(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.409(3) . ?
C22 C23 1.373(3) . ?
C22 C24 1.494(3) . ?
N1B C25B 1.244(14) . ?
N1B C29B 1.392(17) . ?
C27B C28B 1.330(12) . ?
C27B C30B 1.425(18) . ?
C27B C26B 1.428(15) . ?
C30B C34B 1.401(13) . ?
C30B C31B 1.431(19) . ?
C29B C28B 1.418(13) . ?
C25B C26B 1.380(12) . ?
C32B N2B 1.32(2) . ?
C32B C31B 1.380(17) . ?
C33B N2B 1.328(18) . ?
C33B C34B 1.394(9) . ?
N2B Co1 2.071(19) 1_554 ?
C26A C27A 1.377(9) . ?
C26A C25A 1.389(5) . ?
C25A N1A 1.393(6) . ?
C33A N2A 1.334(6) . ?
C33A C34A 1.370(6) . ?
C34A C30A 1.406(11) . ?
C28A C27A 1.349(9) . ?
C28A C29A 1.399(7) . ?
C29A N1A 1.322(7) . ?
C32A N2A 1.358(7) . ?
C32A C31A 1.381(9) . ?
C31A C30A 1.356(12) . ?
C30A C27A 1.546(13) . ?
N2A Co1 2.068(4) 1_554 ?
C26C C25C 1.378(12) . ?
C26C C27C 1.419(13) . ?
C25C N1C 1.341(15) . ?
C32C N2C 1.26(2) . ?
C32C C31C 1.41(2) . ?
C31C C30C 1.54(3) . ?
C29C N1C 1.30(3) . ?
C29C C28C 1.37(3) . ?
C33C C34C 1.44(2) . ?
C33C N2C 1.47(2) . ?
C34C C30C 1.20(4) . ?
C28C C27C 1.509(18) . ?
N2C Co1 2.091(18) 1_554 ?
C30C C27C 1.55(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
O5 Co1 O7 165.65(5) . 1_545 ?
O5 Co1 O3 91.28(6) . 1_455 ?
O7 Co1 O3 91.42(6) 1_545 1_455 ?
O5 Co1 N2A 96.99(11) . 1_556 ?
O7 Co1 N2A 96.01(11) 1_545 1_556 ?
O3 Co1 N2A 104.13(8) 1_455 1_556 ?
O5 Co1 N2B 97.2(4) . 1_556 ?
O7 Co1 N2B 95.3(4) 1_545 1_556 ?
O3 Co1 N2B 108.3(3) 1_455 1_556 ?
N2A Co1 N2B 4.2(3) 1_556 1_556 ?
O5 Co1 N2C 93.9(4) . 1_556 ?
O7 Co1 N2C 98.1(4) 1_545 1_556 ?
O3 Co1 N2C 112.3(3) 1_455 1_556 ?
N2A Co1 N2C 8.6(4) 1_556 1_556 ?
N2B Co1 N2C 5.0(5) 1_556 1_556 ?
O5 Co1 O1 86.26(6) . . ?
O7 Co1 O1 87.68(6) 1_545 . ?
O3 Co1 O1 165.80(6) 1_455 . ?
N2A Co1 O1 90.06(8) 1_556 . ?
N2B Co1 O1 85.9(3) 1_556 . ?
N2C Co1 O1 81.9(3) 1_556 . ?
O5 Co1 Co2 83.41(4) . . ?
O7 Co1 Co2 82.28(4) 1_545 . ?
O3 Co1 Co2 96.61(4) 1_455 . ?
N2A Co1 Co2 159.23(8) 1_556 . ?
N2B Co1 Co2 155.0(3) 1_556 . ?
N2C Co1 Co2 151.1(3) 1_556 . ?
O1 Co1 Co2 69.22(4) . . ?
C1 O1 Co1 139.56(12) . . ?
O2 C1 O1 124.67(18) . . ?
O2 C1 C2 118.14(17) . . ?
O1 C1 C2 117.19(16) . . ?
N1C Co2 O8 96.3(3) . 1_545 ?
N1C Co2 O6 96.5(3) . . ?
O8 Co2 O6 164.57(5) 1_545 . ?
N1C Co2 O2 113.3(3) . . ?
O8 Co2 O2 92.29(5) 1_545 . ?
O6 Co2 O2 90.53(5) . . ?
N1C Co2 N1A 11.7(3) . . ?
O8 Co2 N1A 96.59(13) 1_545 . ?
O6 Co2 N1A 97.68(13) . . ?
O2 Co2 N1A 101.68(9) . . ?
N1C Co2 O4 82.0(3) . 1_455 ?
O8 Co2 O4 86.49(6) 1_545 1_455 ?
O6 Co2 O4 86.79(6) . 1_455 ?
O2 Co2 O4 164.68(6) . 1_455 ?
N1A Co2 O4 93.63(9) . 1_455 ?
N1C Co2 N1B 7.7(3) . . ?
O8 Co2 N1B 100.8(3) 1_545 . ?
O6 Co2 N1B 92.9(3) . . ?
O2 Co2 N1B 106.70(18) . . ?
N1A Co2 N1B 6.8(3) . . ?
O4 Co2 N1B 88.51(19) 1_455 . ?
N1C Co2 Co1 150.5(3) . . ?
O8 Co2 Co1 82.82(4) 1_545 . ?
O6 Co2 Co1 81.80(4) . . ?
O2 Co2 Co1 96.15(4) . . ?
N1A Co2 Co1 162.17(8) . . ?
O4 Co2 Co1 68.54(4) 1_455 . ?
N1B Co2 Co1 156.6(2) . . ?
C1 O2 Co2 110.06(12) . . ?
C7 C2 C3 120.26(18) . . ?
C7 C2 C1 119.33(17) . . ?
C3 C2 C1 120.41(17) . . ?
C12 O3 Co1 109.02(13) . 1_655 ?
C4 C3 C2 120.3(2) . . ?
C12 O4 Co2 141.16(13) . 1_655 ?
C3 C4 C5 120.9(2) . . ?
C13 O5 Co1 124.02(12) . . ?
C4 C5 C11 122.8(2) . . ?
C4 C5 C6 118.71(19) . . ?
C11 C5 C6 118.50(18) . . ?
C13 O6 Co2 125.40(11) . . ?
C8 C6 C7 121.87(18) . . ?
C8 C6 C5 119.10(18) . . ?
C7 C6 C5 119.03(17) . . ?
C24 O7 Co1 124.93(12) . 1_565 ?
C2 C7 C6 120.80(18) . . ?
C24 O8 Co2 124.67(12) . 1_565 ?
C9 C8 C6 121.03(19) . . ?
C8 C9 C10 119.92(18) . . ?
C11 C10 C9 120.11(18) . . ?
C11 C10 C12 119.75(18) . . ?
C9 C10 C12 120.12(18) . . ?
C10 C11 C5 121.31(19) . . ?
O4 C12 O3 124.59(18) . . ?
O4 C12 C10 117.19(17) . . ?
O3 C12 C10 118.22(18) . . ?
O5 C13 O6 125.38(16) . . ?
O5 C13 C14 117.62(15) . . ?
O6 C13 C14 117.00(15) . . ?
C19 C14 C15 120.29(16) . . ?
C19 C14 C13 119.87(16) . . ?
C15 C14 C13 119.84(16) . . ?
C16 C15 C14 120.57(17) . . ?
C15 C16 C17 120.77(17) . . ?
C16 C17 C18 118.71(16) . . ?
C16 C17 C23 122.11(16) . . ?
C18 C17 C23 119.19(16) . . ?
C17 C18 C20 119.02(18) . . ?
C17 C18 C19 119.14(17) . . ?
C20 C18 C19 121.84(18) . . ?
C14 C19 C18 120.52(18) . . ?
C21 C20 C18 120.26(19) . . ?
C20 C21 C22 120.91(19) . . ?
C23 C22 C21 119.69(18) . . ?
C23 C22 C24 120.22(17) . . ?
C21 C22 C24 120.04(17) . . ?
C22 C23 C17 120.90(16) . . ?
O8 C24 O7 125.16(16) . . ?
O8 C24 C22 117.76(16) . . ?
O7 C24 C22 117.08(16) . . ?
C25B N1B C29B 120.0(13) . . ?
C25B N1B Co2 123.5(11) . . ?
C29B N1B Co2 116.4(8) . . ?
C28B C27B C30B 119.1(10) . . ?
C28B C27B C26B 114.3(10) . . ?
C30B C27B C26B 126.4(9) . . ?
C34B C30B C27B 124.4(9) . . ?
C34B C30B C31B 116.3(12) . . ?
C27B C30B C31B 118.4(12) . . ?
N1B C29B C28B 118.6(10) . . ?
C27B C28B C29B 122.8(10) . . ?
N1B C25B C26B 122.7(11) . . ?
C25B C26B C27B 121.6(9) . . ?
N2B C32B C31B 123.9(12) . . ?
C32B C31B C30B 118.8(11) . . ?
N2B C33B C34B 123.0(10) . . ?
C33B C34B C30B 119.6(7) . . ?
C32B N2B C33B 118.5(15) . . ?
C32B N2B Co1 120.0(12) . 1_554 ?
C33B N2B Co1 121.4(11) . 1_554 ?
C27A C26A C25A 117.9(4) . . ?
C26A C25A N1A 122.3(4) . . ?
N2A C33A C34A 123.6(4) . . ?
C33A C34A C30A 119.1(6) . . ?
C27A C28A C29A 119.4(5) . . ?
N1A C29A C28A 122.8(5) . . ?
N2A C32A C31A 122.6(5) . . ?
C30A C31A C32A 120.3(7) . . ?
C31A C30A C34A 117.6(9) . . ?
C31A C30A C27A 122.0(8) . . ?
C34A C30A C27A 119.5(7) . . ?
C28A C27A C26A 120.5(6) . . ?
C28A C27A C30A 118.0(7) . . ?
C26A C27A C30A 120.2(6) . . ?
C29A N1A C25A 117.0(6) . . ?
C29A N1A Co2 122.3(4) . . ?
C25A N1A Co2 120.2(4) . . ?
C33A N2A C32A 116.8(5) . . ?
C33A N2A Co1 122.0(3) . 1_554 ?
C32A N2A Co1 120.9(3) . 1_554 ?
C25C C26C C27C 117.8(8) . . ?
N1C C25C C26C 125.3(9) . . ?
N2C C32C C31C 122.0(14) . . ?
C32C C31C C30C 115.7(18) . . ?
N1C C29C C28C 129(2) . . ?
C34C C33C N2C 116.7(16) . . ?
C30C C34C C33C 123(2) . . ?
C29C C28C C27C 113.4(16) . . ?
C32C N2C C33C 121.5(17) . . ?
C32C N2C Co1 125.3(13) . 1_554 ?
C33C N2C Co1 113.0(13) . 1_554 ?
C34C C30C C31C 121(3) . . ?
C34C C30C C27C 121(2) . . ?
C31C C30C C27C 118(2) . . ?
C26C C27C C28C 117.9(10) . . ?
C26C C27C C30C 126.1(10) . . ?
C28C C27C C30C 115.7(11) . . ?
C29C N1C C25C 116.3(17) . . ?
C29C N1C Co2 118.2(16) . . ?
C25C N1C Co2 125.4(9) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.263
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.067
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.073 -0.003 0.026 889 252 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_LJB_2fa'_2
_database_code_depnum_ccdc_archive 'CCDC 1052171'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H10 Co N O4'
_chemical_formula_sum            'C17 H10 Co N O4'
_chemical_formula_weight         351.19

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           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                   7.6397(12)
_cell_length_b                   10.4311(17)
_cell_length_c                   10.9968(18)
_cell_angle_alpha                71.121(12)
_cell_angle_beta                 87.061(12)
_cell_angle_gamma                83.361(12)
_cell_volume                     823.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1772
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.5

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8403
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.16
_reflns_number_total             2879
_reflns_number_gt                1877
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        saint
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1582P)²+1.4730P] 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         2879
_refine_ls_number_parameters     251
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.2806
_refine_ls_wR_factor_gt          0.2632
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.086
_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 0.64734(14) 0.54479(12) 0.54207(11) 0.0401(5) Uani 1 1 d . . .
O1 O 0.7676(7) 0.5052(6) 0.3912(6) 0.0435(15) Uani 1 1 d . A .
N1A N 0.801(2) 0.688(2) 0.548(2) 0.025(3) Uani 0.48(3) 1 d PD A 1
C1 C 0.6912(11) 0.4660(9) 0.3121(8) 0.041(2) Uani 1 1 d . . .
O2 O 0.5390(7) 0.4258(6) 0.3289(6) 0.0420(15) Uani 1 1 d . . .
C2 C 0.7878(10) 0.4656(9) 0.1901(8) 0.041(2) Uani 1 1 d . A .
O3 O 0.4680(8) 0.6823(7) 0.3979(6) 0.0496(16) Uani 1 1 d . A .
C3 C 0.9547(11) 0.5083(10) 0.1657(8) 0.046(2) Uani 1 1 d . . .
H3 H 1.0110 0.5323 0.2292 0.055 Uiso 1 1 calc R A .
O4 O 0.2451(8) 0.6238(7) 0.3134(6) 0.0490(16) Uani 1 1 d . . .
C4 C 1.0420(10) 0.5167(9) 0.0481(8) 0.041(2) Uani 1 1 d . . .
C5 C 0.7848(11) 0.4416(11) -0.0201(9) 0.052(2) Uani 1 1 d . . .
H5 H 0.7257 0.4187 -0.0829 0.062 Uiso 1 1 calc R . .
C6 C 0.7024(11) 0.4340(10) 0.0942(8) 0.047(2) Uani 1 1 d . . .
H6 H 0.5865 0.4071 0.1096 0.056 Uiso 1 1 calc R A .
C7 C 0.3628(12) 0.7000(10) 0.3084(9) 0.046(2) Uani 1 1 d . . .
C8 C 0.3787(12) 0.8168(11) 0.1882(10) 0.054(2) Uani 1 1 d . A .
C9 C 0.5365(12) 0.8772(11) 0.1638(10) 0.058(3) Uani 1 1 d . . .
H9 H 0.6257 0.8482 0.2269 0.070 Uiso 1 1 calc R A .
C10 C 0.5651(12) 0.9806(12) 0.0470(11) 0.062(3) Uani 1 1 d . . .
C11 C 0.2729(13) 0.9580(13) -0.0176(11) 0.073(3) Uani 1 1 d . . .
H11 H 0.1803 0.9880 -0.0780 0.087 Uiso 1 1 calc R . .
C12 C 0.2499(13) 0.8593(11) 0.0932(11) 0.062(3) Uani 1 1 d . . .
H12 H 0.1437 0.8170 0.1079 0.074 Uiso 1 1 calc R A .
C15A C 0.982(3) 0.916(3) 0.527(3) 0.036(6) Uani 0.48(3) 1 d PD . 1
C13A C 0.922(3) 0.729(2) 0.455(2) 0.025(3) Uani 0.48(3) 1 d PD A 1
H13A H 0.9453 0.6803 0.3960 0.030 Uiso 0.48(3) 1 calc PR A 1
C14A C 1.018(3) 0.846(3) 0.440(3) 0.025(3) Uani 0.48(3) 1 d PD A 1
H14A H 1.1035 0.8730 0.3734 0.030 Uiso 0.48(3) 1 calc PR A 1
C17A C 0.775(3) 0.761(3) 0.627(2) 0.064(10) Uani 0.48(3) 1 d PD A 1
H17A H 0.6894 0.7348 0.6930 0.076 Uiso 0.48(3) 1 calc PR A 1
C17B C 0.681(3) 0.830(2) 0.553(3) 0.063(7) Uani 0.52(3) 1 d PD A 2
H17B H 0.5656 0.8230 0.5890 0.075 Uiso 0.52(3) 1 calc PR A 2
C16B C 0.759(3) 0.948(3) 0.535(3) 0.077(10) Uani 0.52(3) 1 d PD A 2
H16B H 0.6938 1.0213 0.5558 0.093 Uiso 0.52(3) 1 calc PR A 2
C14B C 0.997(4) 0.854(5) 0.461(2) 0.094(16) Uani 0.52(3) 1 d PD A 2
H14B H 1.1135 0.8556 0.4265 0.113 Uiso 0.52(3) 1 calc PR A 2
C13B C 0.922(5) 0.745(3) 0.477(3) 0.084(14) Uani 0.52(3) 1 d PD A 2
H13B H 0.9865 0.6730 0.4546 0.101 Uiso 0.52(3) 1 calc PR A 2
C16A C 0.857(3) 0.869(3) 0.622(2) 0.068(10) Uani 0.48(3) 1 d PD A 1
H16A H 0.8304 0.9129 0.6852 0.082 Uiso 0.48(3) 1 calc PR A 1
N1B N 0.761(3) 0.7285(19) 0.5236(16) 0.028(4) Uani 0.52(3) 1 d PD A 2
C15B C 0.928(3) 0.961(3) 0.487(2) 0.031(5) Uani 0.52(3) 1 d PD . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.992(5) . ?
Co1 N1A 2.020(19) . ?
Co1 O2 2.027(5) 2_666 ?
Co1 O4 2.070(7) 2_666 ?
Co1 N1B 2.143(19) . ?
Co1 O3 2.178(7) . ?
Co1 Co1 2.839(2) 2_666 ?
O1 C1 1.266(9) . ?
N1A C17A 1.32(3) . ?
N1A C13A 1.34(3) . ?
C1 O2 1.266(9) . ?
C1 C2 1.498(11) . ?
O2 Co1 2.027(5) 2_666 ?
C2 C3 1.384(11) . ?
C2 C6 1.412(11) . ?
O3 C7 1.257(11) . ?
C3 C4 1.406(12) . ?
O4 C7 1.255(10) . ?
O4 Co1 2.070(7) 2_666 ?
C4 C4 1.419(16) 2_765 ?
C4 C5 1.427(11) 2_765 ?
C5 C6 1.359(12) . ?
C5 C4 1.427(11) 2_765 ?
C7 C8 1.491(13) . ?
C8 C9 1.398(12) . ?
C8 C12 1.400(14) . ?
C9 C10 1.411(14) . ?
C10 C10 1.40(2) 2_675 ?
C10 C11 1.433(13) 2_675 ?
C11 C12 1.335(14) . ?
C11 C10 1.433(13) 2_675 ?
C15A C14A 1.38(4) . ?
C15A C16A 1.38(4) . ?
C15A C15A 1.70(6) 2_776 ?
C13A C14A 1.46(4) . ?
C17A C16A 1.33(3) . ?
C17B N1B 1.28(3) . ?
C17B C16B 1.38(3) . ?
C16B C15B 1.37(3) . ?
C14B C13B 1.28(5) . ?
C14B C15B 1.29(5) . ?
C13B N1B 1.31(4) . ?
C15B C15B 1.53(5) 2_776 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1A 96.4(6) . . ?
O1 Co1 O2 162.7(2) . 2_666 ?
N1A Co1 O2 97.8(5) . 2_666 ?
O1 Co1 O4 99.0(3) . 2_666 ?
N1A Co1 O4 101.3(6) . 2_666 ?
O2 Co1 O4 87.8(2) 2_666 2_666 ?
O1 Co1 N1B 97.8(5) . . ?
N1A Co1 N1B 13.4(6) . . ?
O2 Co1 N1B 93.8(6) 2_666 . ?
O4 Co1 N1B 114.1(4) 2_666 . ?
O1 Co1 O3 83.6(2) . . ?
N1A Co1 O3 96.0(6) . . ?
O2 Co1 O3 85.1(2) 2_666 . ?
O4 Co1 O3 162.2(2) 2_666 . ?
N1B Co1 O3 82.8(4) . . ?
O1 Co1 Co1 83.55(16) . 2_666 ?
N1A Co1 Co1 153.8(6) . 2_666 ?
O2 Co1 Co1 79.35(16) 2_666 2_666 ?
O4 Co1 Co1 104.64(17) 2_666 2_666 ?
N1B Co1 Co1 140.4(4) . 2_666 ?
O3 Co1 Co1 57.92(17) . 2_666 ?
C1 O1 Co1 123.9(5) . . ?
C17A N1A C13A 115(2) . . ?
C17A N1A Co1 124.8(14) . . ?
C13A N1A Co1 119.7(18) . . ?
O2 C1 O1 124.7(7) . . ?
O2 C1 C2 117.4(7) . . ?
O1 C1 C2 117.9(7) . . ?
C1 O2 Co1 127.0(5) . 2_666 ?
C3 C2 C6 119.5(7) . . ?
C3 C2 C1 120.3(7) . . ?
C6 C2 C1 119.9(7) . . ?
C7 O3 Co1 149.0(6) . . ?
C2 C3 C4 120.8(8) . . ?
C7 O4 Co1 97.6(6) . 2_666 ?
C3 C4 C4 120.0(9) . 2_765 ?
C3 C4 C5 122.4(8) . 2_765 ?
C4 C4 C5 117.5(10) 2_765 2_765 ?
C6 C5 C4 121.7(8) . 2_765 ?
C5 C6 C2 120.4(7) . . ?
O4 C7 O3 123.8(9) . . ?
O4 C7 C8 117.6(8) . . ?
O3 C7 C8 118.7(8) . . ?
C9 C8 C12 118.6(9) . . ?
C9 C8 C7 118.3(9) . . ?
C12 C8 C7 122.7(8) . . ?
C8 C9 C10 121.0(9) . . ?
C10 C10 C9 118.9(11) 2_675 . ?
C10 C10 C11 118.6(13) 2_675 2_675 ?
C9 C10 C11 122.4(10) . 2_675 ?
C12 C11 C10 121.1(10) . 2_675 ?
C11 C12 C8 121.5(9) . . ?
C14A C15A C16A 117(3) . . ?
C14A C15A C15A 115(3) . 2_776 ?
C16A C15A C15A 122(3) . 2_776 ?
N1A C13A C14A 123(2) . . ?
C15A C14A C13A 117(3) . . ?
N1A C17A C16A 126.8(18) . . ?
N1B C17B C16B 121.9(19) . . ?
C15B C16B C17B 121(2) . . ?
C13B C14B C15B 126(3) . . ?
C14B C13B N1B 124(2) . . ?
C17A C16A C15A 121(2) . . ?
C17B N1B C13B 115.0(19) . . ?
C17B N1B Co1 124.3(15) . . ?
C13B N1B Co1 120.8(15) . . ?
C14B C15B C16B 112(3) . . ?
C14B C15B C15B 110(3) . 2_776 ?
C16B C15B C15B 132(3) . 2_776 ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.148
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.230 0.224 0.062 29 5 ' '
2 0.321 0.862 0.753 22 2 ' '
3 0.692 0.134 0.252 21 4 ' '
4 0.780 0.775 0.943 28 8 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_LJB_3fa_1
_database_code_depnum_ccdc_archive 'CCDC 1052172'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Co2 N2 O8, C17 H10 Co N O4'
_chemical_formula_sum            'C51 H30 Co3 N3 O12'
_chemical_formula_weight         1053.57

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   'C 2'
_symmetry_space_group_name_Hall  'C 2y'

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

_cell_length_a                   17.173(6)
_cell_length_b                   19.784(7)
_cell_length_c                   13.887(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.771(4)
_cell_angle_gamma                90.00
_cell_volume                     4694(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6996
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.93

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            56788
_diffrn_reflns_av_R_equivalents  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         28.38
_reflns_number_total             11722
_reflns_number_gt                7523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1034P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_number_reflns         11722
_refine_ls_number_parameters     467
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1659
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1027(6) 0.3211(4) -0.0185(7) 0.0431(10) Uani 1 1 d . . .
C2 C -0.1577(6) 0.3807(4) -0.0266(7) 0.0431(10) Uani 1 1 d . . .
C3 C -0.1650(5) 0.4172(3) -0.1149(5) 0.0431(10) Uani 1 1 d . . .
H3 H -0.1397 0.4028 -0.1673 0.052 Uiso 1 1 calc R . .
C4 C -0.2100(5) 0.4735(4) -0.1207(5) 0.0431(10) Uani 1 1 d . . .
H4 H -0.2161 0.4977 -0.1784 0.052 Uiso 1 1 calc R . .
C5 C -0.2481(6) 0.4966(4) -0.0402(6) 0.0431(10) Uani 1 1 d . . .
C6 C -0.2476(5) 0.4554(4) 0.0421(6) 0.0289(14) Uani 1 1 d . . .
C7 C -0.2018(5) 0.3983(4) 0.0459(6) 0.0337(17) Uani 1 1 d . . .
H7 H -0.2008 0.3705 0.1000 0.040 Uiso 1 1 calc R . .
C8 C -0.2972(5) 0.4701(4) 0.1134(7) 0.043(2) Uani 1 1 d . . .
H8 H -0.2983 0.4420 0.1669 0.052 Uiso 1 1 calc R . .
C9 C -0.3436(4) 0.5253(4) 0.1041(6) 0.0325(16) Uani 1 1 d . . .
H9 H -0.3774 0.5332 0.1512 0.039 Uiso 1 1 calc R . .
C10 C -0.3437(4) 0.5716(3) 0.0273(6) 0.0208(13) Uani 1 1 d . . .
C11 C -0.2991(6) 0.5554(4) -0.0470(7) 0.040(2) Uani 1 1 d . . .
H11 H -0.3017 0.5825 -0.1020 0.048 Uiso 1 1 calc R . .
C12 C -0.3967(4) 0.6307(3) 0.0160(6) 0.0234(14) Uani 1 1 d . . .
N1 N -0.0033(3) 0.2228(3) 0.2456(2) 0.0425(8) Uani 1 1 d G . .
C13 C -0.0656(3) 0.2506(3) 0.2886(3) 0.0425(8) Uani 1 1 d G . .
H13 H -0.1075 0.2697 0.2504 0.051 Uiso 1 1 calc R . .
C14 C -0.0653(3) 0.2498(3) 0.3888(3) 0.049(2) Uani 1 1 d G . .
H14 H -0.1070 0.2684 0.4175 0.059 Uiso 1 1 calc R . .
C15 C -0.0027(3) 0.2212(3) 0.4459(2) 0.0425(8) Uani 1 1 d G . .
C16 C 0.0595(2) 0.1934(3) 0.4029(3) 0.0425(8) Uani 1 1 d G . .
H16 H 0.1014 0.1743 0.4411 0.051 Uiso 1 1 calc R . .
C17 C 0.0593(2) 0.1942(3) 0.3027(3) 0.0425(8) Uani 1 1 d G . .
H17 H 0.1010 0.1756 0.2740 0.051 Uiso 1 1 calc R . .
C18 C -0.2285(5) 0.3497(4) 0.3524(6) 0.0313(17) Uani 1 1 d . . .
C19 C -0.1729(6) 0.4099(4) 0.3590(8) 0.047(2) Uani 1 1 d . . .
C20 C -0.1285(6) 0.4262(5) 0.2876(7) 0.048(2) Uani 1 1 d . . .
H20 H -0.1294 0.3981 0.2338 0.058 Uiso 1 1 calc R . .
C21 C -0.0830(5) 0.4818(5) 0.2912(6) 0.0429(19) Uani 1 1 d . . .
C22 C -0.0838(6) 0.5264(5) 0.3728(7) 0.0524(18) Uani 1 1 d . . .
C23 C -0.1265(5) 0.5038(5) 0.4498(7) 0.0524(18) Uani 1 1 d . . .
H23 H -0.1255 0.5299 0.5055 0.063 Uiso 1 1 calc R . .
C24 C -0.1685(5) 0.4458(4) 0.4445(7) 0.045(2) Uani 1 1 d . . .
H24 H -0.1935 0.4307 0.4968 0.053 Uiso 1 1 calc R . .
C25 C -0.0283(6) 0.4964(5) 0.2229(7) 0.062(2) Uani 1 1 d . . .
H25 H -0.0243 0.4668 0.1716 0.075 Uiso 1 1 calc R . .
C26 C 0.0171(6) 0.5510(5) 0.2308(7) 0.062(2) Uani 1 1 d . . .
H26 H 0.0522 0.5583 0.1850 0.075 Uiso 1 1 calc R . .
C27 C 0.0134(4) 0.5987(4) 0.3073(6) 0.0313(15) Uani 1 1 d . . .
C28 C -0.0350(5) 0.5862(5) 0.3793(7) 0.043(2) Uani 1 1 d . . .
H28 H -0.0362 0.6158 0.4312 0.051 Uiso 1 1 calc R . .
C29 C 0.0641(4) 0.6590(4) 0.3212(6) 0.0287(14) Uani 1 1 d . . .
C30 C -0.2284(4) 0.1579(4) 0.3513(6) 0.0284(9) Uani 1 1 d . . .
C31 C -0.1772(4) 0.0984(4) 0.3618(6) 0.0284(9) Uani 1 1 d . . .
C32 C -0.1821(4) 0.0496(4) 0.4378(5) 0.0284(9) Uani 1 1 d . . .
H32 H -0.2179 0.0567 0.4829 0.034 Uiso 1 1 calc R . .
C33 C -0.1358(4) -0.0071(3) 0.4462(5) 0.0284(2) Uani 1 1 d . . .
H33 H -0.1406 -0.0378 0.4959 0.034 Uiso 1 1 calc R . .
C34 C -0.0805(4) -0.0183(3) 0.3783(5) 0.0284(2) Uani 1 1 d . . .
C35 C -0.0784(4) 0.0260(4) 0.2980(6) 0.0284(2) Uani 1 1 d . . .
C36 C -0.1301(4) 0.0847(4) 0.2911(6) 0.0284(2) Uani 1 1 d . . .
H36 H -0.1309 0.1131 0.2377 0.034 Uiso 1 1 calc R . .
C37 C -0.0383(5) 0.0056(4) 0.2201(6) 0.051(3) Uani 1 1 d . . .
H37 H -0.0406 0.0321 0.1645 0.061 Uiso 1 1 calc R . .
C38 C 0.0034(5) -0.0517(4) 0.2248(6) 0.0387(15) Uani 1 1 d . . .
H38 H 0.0287 -0.0656 0.1721 0.046 Uiso 1 1 calc R . .
C39 C 0.0088(5) -0.0916(4) 0.3120(7) 0.0387(15) Uani 1 1 d . . .
C40 C -0.0383(5) -0.0763(4) 0.3810(7) 0.041(2) Uani 1 1 d . . .
H40 H -0.0420 -0.1064 0.4318 0.050 Uiso 1 1 calc R . .
C41 C 0.0638(5) -0.1504(4) 0.3189(7) 0.0353(12) Uani 1 1 d . . .
N2 N -0.3297(2) 0.2571(3) 0.0893(2) 0.0247(9) Uani 1 1 d G . .
C42 C -0.2688(2) 0.2271(3) 0.0461(3) 0.049(2) Uani 1 1 d G . .
H42 H -0.2278 0.2067 0.0842 0.058 Uiso 1 1 calc R . .
C43 C -0.2692(2) 0.2276(3) -0.0540(3) 0.047(2) Uani 1 1 d G . .
H43 H -0.2285 0.2075 -0.0829 0.056 Uiso 1 1 calc R . .
C44 C -0.3305(3) 0.2582(3) -0.1110(2) 0.0362(13) Uani 1 1 d G . .
C45 C -0.3914(3) 0.2882(3) -0.0678(3) 0.088(4) Uani 1 1 d G . .
H45 H -0.4324 0.3087 -0.1059 0.106 Uiso 1 1 calc R . .
C46 C -0.3910(2) 0.2877(3) 0.0324(3) 0.089(4) Uani 1 1 d G . .
H46 H -0.4317 0.3078 0.0613 0.107 Uiso 1 1 calc R . .
C47 C -0.3293(2) 0.2614(3) -0.21924(18) 0.0480(13) Uani 1 1 d G . .
C48 C -0.40005(19) 0.2530(3) -0.2760(3) 0.0388(15) Uani 1 1 d G . .
H48 H -0.4462 0.2487 -0.2468 0.047 Uiso 1 1 calc R . .
C49 C -0.40178(17) 0.2512(3) -0.3762(2) 0.0335(14) Uani 1 1 d G . .
H49 H -0.4491 0.2456 -0.4141 0.040 Uiso 1 1 calc R . .
N3 N -0.3327(2) 0.2577(3) -0.41974(18) 0.0219(9) Uani 1 1 d G . .
C50 C -0.26197(17) 0.2661(3) -0.3630(2) 0.076(3) Uani 1 1 d G . .
H50 H -0.2158 0.2704 -0.3922 0.091 Uiso 1 1 calc R . .
C51 C -0.26024(18) 0.2679(3) -0.2628(2) 0.0480(13) Uani 1 1 d G . .
H51 H -0.2129 0.2735 -0.2248 0.058 Uiso 1 1 calc R . .
O1 O -0.0811(3) 0.2966(3) -0.0948(4) 0.0321(10) Uani 1 1 d . . .
O2 O -0.0842(4) 0.2996(3) 0.0677(5) 0.0321(10) Uani 1 1 d . . .
O3 O -0.4101(4) 0.6563(2) -0.0671(5) 0.0323(13) Uani 1 1 d . . .
O4 O -0.4231(3) 0.6509(3) 0.0904(5) 0.0314(14) Uani 1 1 d . . .
O5 O -0.2447(4) 0.3240(3) 0.2688(5) 0.0366(15) Uani 1 1 d . . .
O6 O -0.2544(4) 0.3260(3) 0.4283(5) 0.0402(16) Uani 1 1 d . . .
O7 O 0.0896(4) 0.6801(3) 0.2457(5) 0.0469(16) Uani 1 1 d . . .
O8 O 0.0800(4) 0.6803(3) 0.4035(5) 0.0405(15) Uani 1 1 d . . .
O9 O -0.2438(4) 0.1817(3) 0.2692(5) 0.0389(14) Uani 1 1 d . . .
O10 O -0.2527(4) 0.1796(3) 0.4259(5) 0.0420(15) Uani 1 1 d . . .
O11 O 0.0818(4) -0.1762(3) 0.4026(5) 0.0353(12) Uani 1 1 d . . .
O12 O 0.0904(4) -0.1723(3) 0.2422(4) 0.0389(15) Uani 1 1 d . . .
Co1 Co -0.00381(5) 0.22634(3) 0.09768(7) 0.01838(19) Uani 1 1 d . . .
Co2 Co -0.32755(5) 0.25411(4) 0.23701(6) 0.02085(19) Uani 1 1 d . . .
Co3 Co -0.33623(5) 0.25286(4) 0.43292(6) 0.0212(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.254(11) . ?
C1 O2 1.280(11) . ?
C1 C2 1.507(11) . ?
C2 C7 1.363(12) . ?
C2 C3 1.418(11) . ?
C3 C4 1.352(9) . ?
C4 C5 1.426(10) . ?
C5 C6 1.402(9) . ?
C5 C11 1.453(11) . ?
C6 C7 1.376(10) . ?
C6 C8 1.401(11) . ?
C8 C9 1.350(11) . ?
C9 C10 1.405(10) . ?
C10 C11 1.384(12) . ?
C10 C12 1.480(10) . ?
C12 O4 1.235(10) . ?
C12 O3 1.260(10) . ?
N1 C13 1.3900 . ?
N1 C17 1.3900 . ?
N1 Co1 2.055(3) . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C15 1.497(6) 2_556 ?
C16 C17 1.3900 . ?
C18 O5 1.271(11) . ?
C18 O6 1.275(10) . ?
C18 C19 1.524(11) . ?
C19 C20 1.349(14) . ?
C19 C24 1.380(12) . ?
C20 C21 1.347(11) . ?
C21 C25 1.429(11) . ?
C21 C22 1.438(9) . ?
C22 C23 1.427(12) . ?
C22 C28 1.447(12) . ?
C23 C24 1.352(11) . ?
C25 C26 1.330(13) . ?
C26 C27 1.429(12) . ?
C27 C28 1.386(12) . ?
C27 C29 1.477(11) . ?
C29 O8 1.224(11) . ?
C29 O7 1.247(11) . ?
C30 O10 1.233(10) . ?
C30 O9 1.238(10) . ?
C30 C31 1.466(10) . ?
C31 C36 1.361(11) . ?
C31 C32 1.439(10) . ?
C32 C33 1.373(9) . ?
C33 C34 1.423(9) . ?
C34 C40 1.354(10) . ?
C34 C35 1.422(7) . ?
C35 C37 1.399(10) . ?
C35 C36 1.458(10) . ?
C37 C38 1.338(10) . ?
C38 C39 1.440(11) . ?
C39 C40 1.349(12) . ?
C39 C41 1.496(10) . ?
C41 O12 1.277(10) . ?
C41 O11 1.278(11) . ?
N2 C42 1.3900 . ?
N2 C46 1.3900 . ?
N2 Co2 2.048(3) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 C47 1.507(4) . ?
C45 C46 1.3900 . ?
C47 C48 1.3900 . ?
C47 C51 1.3900 . ?
C48 C49 1.3900 . ?
C49 N3 1.3900 . ?
N3 C50 1.3900 . ?
N3 Co3 2.043(3) 1_554 ?
C50 C51 1.3900 . ?
O1 Co1 2.018(5) 2 ?
O2 Co1 2.016(5) . ?
O3 Co1 2.040(5) 4_455 ?
O4 Co1 2.046(5) 3_455 ?
O5 Co2 2.001(5) . ?
O6 Co3 2.022(6) . ?
O7 Co2 2.054(6) 3 ?
O8 Co3 2.044(6) 3 ?
O9 Co2 2.047(6) . ?
O10 Co3 2.049(6) . ?
O11 Co3 2.002(5) 3_545 ?
O12 Co2 2.033(6) 3_545 ?
Co1 O1 2.018(5) 2 ?
Co1 O3 2.040(5) 4_445 ?
Co1 O4 2.046(5) 3_545 ?
Co1 Co1 2.729(2) 2 ?
Co2 O12 2.033(5) 3_455 ?
Co2 O7 2.054(6) 3_445 ?
Co2 Co3 2.7398(15) . ?
Co3 O11 2.002(5) 3_455 ?
Co3 N3 2.043(3) 1_556 ?
Co3 O8 2.044(6) 3_445 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 126.5(7) . . ?
O1 C1 C2 118.4(8) . . ?
O2 C1 C2 115.1(8) . . ?
C7 C2 C3 120.1(7) . . ?
C7 C2 C1 122.3(8) . . ?
C3 C2 C1 117.6(8) . . ?
C4 C3 C2 118.1(7) . . ?
C3 C4 C5 121.4(7) . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 C11 118.2(7) . . ?
C4 C5 C11 121.8(8) . . ?
C7 C6 C8 122.0(8) . . ?
C7 C6 C5 117.7(7) . . ?
C8 C6 C5 120.1(6) . . ?
C2 C7 C6 122.6(8) . . ?
C9 C8 C6 119.7(8) . . ?
C8 C9 C10 123.7(7) . . ?
C11 C10 C9 117.2(7) . . ?
C11 C10 C12 119.0(7) . . ?
C9 C10 C12 123.3(7) . . ?
C10 C11 C5 120.8(8) . . ?
O4 C12 O3 125.9(7) . . ?
O4 C12 C10 116.1(7) . . ?
O3 C12 C10 117.9(8) . . ?
C13 N1 C17 120.0 . . ?
C13 N1 Co1 119.3(2) . . ?
C17 N1 Co1 120.6(2) . . ?
C14 C13 N1 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C15 117.3(6) . 2_556 ?
C14 C15 C15 122.7(5) . 2_556 ?
C17 C16 C15 120.0 . . ?
C16 C17 N1 120.0 . . ?
O5 C18 O6 123.1(7) . . ?
O5 C18 C19 116.5(8) . . ?
O6 C18 C19 120.4(8) . . ?
C20 C19 C24 121.5(8) . . ?
C20 C19 C18 122.7(8) . . ?
C24 C19 C18 115.8(9) . . ?
C21 C20 C19 122.5(9) . . ?
C20 C21 C25 123.9(8) . . ?
C20 C21 C22 118.6(7) . . ?
C25 C21 C22 117.3(7) . . ?
C23 C22 C21 116.4(7) . . ?
C23 C22 C28 123.2(8) . . ?
C21 C22 C28 120.0(7) . . ?
C24 C23 C22 122.4(9) . . ?
C23 C24 C19 117.8(9) . . ?
C26 C25 C21 121.9(9) . . ?
C25 C26 C27 121.9(9) . . ?
C28 C27 C26 119.5(8) . . ?
C28 C27 C29 116.0(8) . . ?
C26 C27 C29 124.2(8) . . ?
C27 C28 C22 119.1(8) . . ?
O8 C29 O7 127.3(8) . . ?
O8 C29 C27 118.2(8) . . ?
O7 C29 C27 114.4(8) . . ?
O10 C30 O9 125.6(8) . . ?
O10 C30 C31 116.5(8) . . ?
O9 C30 C31 117.9(8) . . ?
C36 C31 C32 118.5(7) . . ?
C36 C31 C30 118.8(8) . . ?
C32 C31 C30 122.2(7) . . ?
C33 C32 C31 122.3(6) . . ?
C32 C33 C34 119.4(7) . . ?
C40 C34 C35 119.3(6) . . ?
C40 C34 C33 120.3(7) . . ?
C35 C34 C33 119.6(5) . . ?
C37 C35 C34 118.8(6) . . ?
C37 C35 C36 121.5(7) . . ?
C34 C35 C36 118.6(6) . . ?
C31 C36 C35 120.9(7) . . ?
C38 C37 C35 120.5(8) . . ?
C37 C38 C39 119.7(8) . . ?
C40 C39 C38 118.7(7) . . ?
C40 C39 C41 123.3(8) . . ?
C38 C39 C41 117.9(7) . . ?
C39 C40 C34 121.8(8) . . ?
O12 C41 O11 123.3(7) . . ?
O12 C41 C39 119.1(8) . . ?
O11 C41 C39 117.6(8) . . ?
C42 N2 C46 120.0 . . ?
C42 N2 Co2 118.8(2) . . ?
C46 N2 Co2 121.2(2) . . ?
N2 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C47 120.0(3) . . ?
C43 C44 C47 120.0(3) . . ?
C44 C45 C46 120.0 . . ?
C45 C46 N2 120.0 . . ?
C48 C47 C51 120.0 . . ?
C48 C47 C44 117.4(3) . . ?
C51 C47 C44 122.4(3) . . ?
C47 C48 C49 120.0 . . ?
N3 C49 C48 120.0 . . ?
C50 N3 C49 120.0 . . ?
C50 N3 Co3 120.6(2) . 1_554 ?
C49 N3 Co3 119.4(2) . 1_554 ?
C51 C50 N3 120.0 . . ?
C50 C51 C47 120.0 . . ?
C1 O1 Co1 124.0(6) . 2 ?
C1 O2 Co1 122.1(5) . . ?
C12 O3 Co1 121.7(6) . 4_455 ?
C12 O4 Co1 125.8(6) . 3_455 ?
C18 O5 Co2 124.3(5) . . ?
C18 O6 Co3 126.2(6) . . ?
C29 O7 Co2 126.3(6) . 3 ?
C29 O8 Co3 121.0(6) . 3 ?
C30 O9 Co2 123.2(6) . . ?
C30 O10 Co3 125.8(6) . . ?
C41 O11 Co3 124.9(5) . 3_545 ?
C41 O12 Co2 125.4(6) . 3_545 ?
O2 Co1 O1 88.9(3) . 2 ?
O2 Co1 O3 88.8(2) . 4_445 ?
O1 Co1 O3 166.9(3) 2 4_445 ?
O2 Co1 O4 165.3(3) . 3_545 ?
O1 Co1 O4 90.42(19) 2 3_545 ?
O3 Co1 O4 88.6(2) 4_445 3_545 ?
O2 Co1 N1 99.5(2) . . ?
O1 Co1 N1 96.5(2) 2 . ?
O3 Co1 N1 96.6(2) 4_445 . ?
O4 Co1 N1 95.2(2) 3_545 . ?
O2 Co1 Co1 83.98(18) . 2 ?
O1 Co1 Co1 82.72(17) 2 2 ?
O3 Co1 Co1 84.22(19) 4_445 2 ?
O4 Co1 Co1 81.38(18) 3_545 2 ?
N1 Co1 Co1 176.44(14) . 2 ?
O5 Co2 O12 88.7(3) . 3_455 ?
O5 Co2 O9 88.1(2) . . ?
O12 Co2 O9 165.4(3) 3_455 . ?
O5 Co2 N2 98.1(2) . . ?
O12 Co2 N2 94.1(2) 3_455 . ?
O9 Co2 N2 100.4(2) . . ?
O5 Co2 O7 164.0(3) . 3_445 ?
O12 Co2 O7 91.2(2) 3_455 3_445 ?
O9 Co2 O7 87.9(3) . 3_445 ?
N2 Co2 O7 97.9(2) . 3_445 ?
O5 Co2 Co3 84.00(19) . . ?
O12 Co2 Co3 82.19(18) 3_455 . ?
O9 Co2 Co3 83.3(2) . . ?
N2 Co2 Co3 175.72(12) . . ?
O7 Co2 Co3 80.1(2) 3_445 . ?
O11 Co3 O6 88.1(3) 3_455 . ?
O11 Co3 N3 97.3(9) 3_455 1_556 ?
O6 Co3 N3 92.7(9) . 1_556 ?
O11 Co3 O8 89.1(2) 3_455 3_445 ?
O6 Co3 O8 166.7(3) . 3_445 ?
N3 Co3 O8 100.5(9) 1_556 3_445 ?
O11 Co3 O10 165.2(3) 3_455 . ?
O6 Co3 O10 90.7(2) . . ?
N3 Co3 O10 97.5(9) 1_556 . ?
O8 Co3 O10 88.6(3) 3_445 . ?
O11 Co3 Co2 83.80(18) 3_455 . ?
O6 Co3 Co2 81.64(18) . . ?
N3 Co3 Co2 174.2(8) 1_556 . ?
O8 Co3 Co2 85.1(2) 3_445 . ?
O10 Co3 Co2 81.43(19) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.111
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.050 0.000 28 0 ' '
2 0.000 0.582 0.000 219 7 ' '
3 0.500 0.082 0.000 219 7 ' '
4 0.500 0.450 0.000 28 0 ' '
5 0.345 0.406 0.194 7 0 ' '
6 0.845 0.906 0.194 7 0 ' '
7 0.000 0.404 0.500 130 5 ' '
8 0.500 0.904 0.500 130 5 ' '
9 0.154 0.906 0.806 7 0 ' '
10 0.654 0.406 0.806 7 0 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/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_LJB_3fa_2
_database_code_depnum_ccdc_archive 'CCDC 1052173'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 Co2 N2 O8, C17 H10 Co N O4'
_chemical_formula_sum            'C51 H30 Co3 N3 O12'
_chemical_formula_weight         1053.57

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_space_group_name_Hall  'C 2y'

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

_cell_length_a                   17.0391(8)
_cell_length_b                   20.0278(10)
_cell_length_c                   13.8334(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.243(3)
_cell_angle_gamma                90.00
_cell_volume                     4692.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5294
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.80

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43655
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         28.44
_reflns_number_total             11692
_reflns_number_gt                7214
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0653P)²+17.3357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_number_reflns         11692
_refine_ls_number_parameters     443
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1654
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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 -0.32762(5) 0.3598(2) 0.24000(6) 0.01271(19) Uani 1 1 d . . .
O1 O -0.2445(4) 0.2866(3) 0.2672(5) 0.0133(14) Uani 1 1 d . . .
C1 C -0.2276(5) 0.2643(5) 0.3526(8) 0.0170(15) Uani 1 1 d U . .
Co2 Co -0.33502(5) 0.3585(2) 0.43112(6) 0.01265(19) Uani 1 1 d . . .
O2 O -0.2492(4) 0.2856(4) 0.4306(5) 0.0191(16) Uani 1 1 d U . .
C2 C -0.1771(3) 0.2031(4) 0.3621(6) 0.0175(7) Uani 1 1 d D . .
Co3 Co -0.00331(6) 0.3284(2) 0.09506(8) 0.0108(2) Uani 1 1 d . . .
O3 O 0.0918(4) -0.0673(4) 0.2445(5) 0.0196(15) Uani 1 1 d . . .
C3 C -0.1287(3) 0.1885(3) 0.2898(6) 0.0138(14) Uani 1 1 d D . .
H3 H -0.1264 0.2184 0.2369 0.017 Uiso 1 1 calc R . .
O4 O 0.0795(4) -0.0718(4) 0.4023(5) 0.0197(16) Uani 1 1 d . . .
C4 C -0.0832(4) 0.1296(3) 0.2950(6) 0.0175(7) Uani 1 1 d D . .
O5 O -0.2419(4) 0.4281(4) 0.2689(5) 0.0206(16) Uani 1 1 d . . .
C5 C -0.0870(4) 0.0847(4) 0.3753(6) 0.0175(7) Uani 1 1 d D . .
O6 O -0.2549(4) 0.4317(4) 0.4274(5) 0.0199(16) Uani 1 1 d . . .
C6 C -0.1357(4) 0.0992(4) 0.4480(6) 0.0175(7) Uani 1 1 d D . .
H6 H -0.1382 0.0695 0.5010 0.021 Uiso 1 1 calc R . .
O7 O 0.0876(4) 0.7866(4) 0.2426(6) 0.0232(16) Uani 1 1 d . . .
C7 C -0.1792(4) 0.1561(4) 0.4420(6) 0.0175(7) Uani 1 1 d D . .
H7 H -0.2120 0.1656 0.4916 0.021 Uiso 1 1 calc R . .
O8 O 0.0812(4) 0.7865(4) 0.4054(5) 0.0170(15) Uani 1 1 d . . .
C8 C -0.0340(4) 0.1139(4) 0.2231(6) 0.0209(19) Uani 1 1 d D . .
H8 H -0.0312 0.1435 0.1699 0.025 Uiso 1 1 calc R . .
O9 O -0.0816(4) 0.3966(4) -0.0946(5) 0.0174(15) Uani 1 1 d . . .
C9 C 0.0097(5) 0.0572(4) 0.2285(6) 0.022(2) Uani 1 1 d D . .
H9 H 0.0426 0.0475 0.1791 0.027 Uiso 1 1 calc R . .
O10 O -0.0842(4) 0.4007(4) 0.0656(5) 0.0196(16) Uani 1 1 d . . .
C10 C 0.0064(4) 0.0118(4) 0.3084(7) 0.0190(18) Uani 1 1 d D . .
O11 O -0.4091(4) 0.7585(3) -0.0678(5) 0.0144(15) Uani 1 1 d . . .
C11 C -0.0402(4) 0.0256(4) 0.3782(7) 0.023(2) Uani 1 1 d D . .
H11 H -0.0420 -0.0047 0.4307 0.028 Uiso 1 1 calc R . .
O12 O -0.4229(4) 0.7518(4) 0.0923(5) 0.0180(15) Uani 1 1 d . . .
C12 C 0.0624(5) -0.0461(5) 0.3190(7) 0.0155(15) Uani 1 1 d D . .
C13 C -0.2256(5) 0.4549(5) 0.3523(7) 0.0155(15) Uani 1 1 d D . .
C14 C -0.1714(5) 0.5142(4) 0.3620(8) 0.0222(14) Uani 1 1 d D . .
C15 C -0.1256(5) 0.5284(4) 0.2919(8) 0.0222(14) Uani 1 1 d . . .
H15 H -0.1250 0.4982 0.2391 0.027 Uiso 1 1 calc R . .
C16 C -0.0777(5) 0.5870(4) 0.2932(7) 0.0211(15) Uani 1 1 d . . .
C17 C -0.0806(5) 0.6309(4) 0.3748(7) 0.0179(14) Uani 1 1 d U . .
C18 C -0.1295(5) 0.6114(5) 0.4491(7) 0.024(2) Uani 1 1 d U . .
H18 H -0.1312 0.6392 0.5044 0.029 Uiso 1 1 calc R . .
C19 C -0.1732(6) 0.5541(5) 0.4418(8) 0.026(2) Uani 1 1 d . . .
H19 H -0.2046 0.5421 0.4917 0.032 Uiso 1 1 calc R . .
C20 C -0.0265(6) 0.6027(5) 0.2233(7) 0.034(2) Uani 1 1 d . . .
H20 H -0.0221 0.5724 0.1712 0.041 Uiso 1 1 calc R . .
C21 C 0.0162(6) 0.6590(5) 0.2279(7) 0.033(2) Uani 1 1 d . . .
H21 H 0.0480 0.6698 0.1778 0.040 Uiso 1 1 calc R . .
C22 C 0.0134(5) 0.7031(5) 0.3096(7) 0.0165(15) Uani 1 1 d . . .
C23 C -0.0357(5) 0.6895(4) 0.3801(7) 0.0189(16) Uani 1 1 d . . .
H23 H -0.0391 0.7199 0.4322 0.023 Uiso 1 1 calc R . .
C24 C 0.0646(5) 0.7643(5) 0.3188(8) 0.0190(16) Uani 1 1 d . . .
N1 N -0.3278(2) 0.3635(4) 0.0915(2) 0.0233(6) Uani 1 1 d G . .
C25 C -0.3857(2) 0.3991(3) 0.0346(3) 0.0233(6) Uani 1 1 d G . .
H25 H -0.4251 0.4226 0.0645 0.028 Uiso 1 1 calc R . .
C26 C -0.3859(2) 0.4004(3) -0.0658(3) 0.0233(6) Uani 1 1 d G . .
H26 H -0.4254 0.4248 -0.1047 0.028 Uiso 1 1 calc R . .
C27 C -0.3282(3) 0.3661(4) -0.1095(2) 0.0233(6) Uani 1 1 d G . .
C28 C -0.2703(2) 0.3305(4) -0.0526(3) 0.0225(15) Uani 1 1 d G . .
H28 H -0.2308 0.3070 -0.0824 0.027 Uiso 1 1 calc R . .
C29 C -0.2701(2) 0.3292(4) 0.0479(3) 0.0233(6) Uani 1 1 d G . .
H29 H -0.2305 0.3049 0.0868 0.028 Uiso 1 1 calc R . .
C30 C -0.3292(2) 0.3664(3) -0.21930(17) 0.0187(5) Uani 1 1 d G . .
C31 C -0.25953(17) 0.3721(3) -0.2623(2) 0.0187(5) Uani 1 1 d G . .
H31 H -0.2107 0.3775 -0.2229 0.022 Uiso 1 1 calc R . .
C32 C -0.26128(16) 0.3700(3) -0.3630(2) 0.0187(5) Uani 1 1 d G . .
H32 H -0.2136 0.3739 -0.3924 0.022 Uiso 1 1 calc R . .
N2 N -0.3328(2) 0.3622(4) -0.42059(17) 0.0187(5) Uani 1 1 d G . .
C33 C -0.40247(16) 0.3565(4) -0.3776(2) 0.0187(5) Uani 1 1 d G . .
H33 H -0.4513 0.3511 -0.4170 0.022 Uiso 1 1 calc R . .
C34 C -0.40072(17) 0.3586(4) -0.2769(2) 0.0173(12) Uani 1 1 d G . .
H34 H -0.4484 0.3547 -0.2475 0.021 Uiso 1 1 calc R . .
C35 C -0.1051(6) 0.4234(5) -0.0176(8) 0.0198(7) Uani 1 1 d . . .
C36 C -0.1584(5) 0.4820(5) -0.0284(7) 0.0198(7) Uani 1 1 d . . .
C37 C -0.1616(5) 0.5206(5) -0.1129(6) 0.0198(7) Uani 1 1 d . . .
H37 H -0.1321 0.5080 -0.1643 0.024 Uiso 1 1 calc R . .
C38 C -0.2086(5) 0.5775(5) -0.1209(6) 0.0198(7) Uani 1 1 d . . .
H38 H -0.2116 0.6035 -0.1786 0.024 Uiso 1 1 calc R . .
C39 C -0.2527(5) 0.5975(4) -0.0432(6) 0.0198(7) Uani 1 1 d . . .
C40 C -0.2502(5) 0.5565(4) 0.0397(7) 0.0198(7) Uani 1 1 d . . .
C41 C -0.2024(5) 0.4985(4) 0.0450(7) 0.0198(7) Uani 1 1 d U . .
H41 H -0.2009 0.4706 0.1007 0.024 Uiso 1 1 calc R . .
C42 C -0.2991(5) 0.6555(4) -0.0504(6) 0.0178(15) Uani 1 1 d . . .
H42 H -0.2999 0.6830 -0.1064 0.021 Uiso 1 1 calc R . .
C43 C -0.3443(5) 0.6731(4) 0.0243(6) 0.0102(14) Uani 1 1 d . . .
C44 C -0.3399(5) 0.6314(5) 0.1092(7) 0.0192(19) Uani 1 1 d . . .
H44 H -0.3686 0.6436 0.1617 0.023 Uiso 1 1 calc R . .
C45 C -0.2954(5) 0.5748(5) 0.1156(7) 0.0213(19) Uani 1 1 d . . .
H45 H -0.2946 0.5473 0.1717 0.026 Uiso 1 1 calc R . .
C46 C -0.3960(5) 0.7328(4) 0.0156(7) 0.0130(10) Uani 1 1 d U . .
N3 N -0.0018(2) 0.3258(3) 0.2451(2) 0.0196(6) Uani 1 1 d G . .
C47 C -0.0655(2) 0.3520(3) 0.2874(3) 0.0130(10) Uani 1 1 d G . .
H47 H -0.1094 0.3699 0.2476 0.016 Uiso 1 1 calc R . .
C48 C -0.0648(2) 0.3520(3) 0.3880(3) 0.0196(6) Uani 1 1 d G . .
H48 H -0.1084 0.3698 0.4169 0.024 Uiso 1 1 calc R . .
C49 C -0.0005(3) 0.3258(3) 0.4462(2) 0.0196(6) Uani 1 1 d G . .
C50 C 0.0631(2) 0.2996(3) 0.4038(3) 0.0196(6) Uani 1 1 d G . .
H50 H 0.1071 0.2818 0.4436 0.024 Uiso 1 1 calc R . .
C51 C 0.0625(2) 0.2997(3) 0.3033(3) 0.0196(6) Uani 1 1 d G . .
H51 H 0.1060 0.2818 0.2743 0.024 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 O5 2.010(7) . ?
Co1 O3 2.010(7) 3_455 ?
Co1 O7 2.061(7) 3_445 ?
Co1 O1 2.044(6) . ?
Co1 N1 2.055(3) . ?
Co1 Co2 2.6606(12) . ?
O1 C1 1.267(12) . ?
C1 O2 1.252(13) . ?
C1 C2 1.495(11) . ?
Co2 O4 2.024(7) 3_455 ?
Co2 O6 2.007(7) . ?
Co2 O8 2.033(6) 3_445 ?
Co2 N2 2.049(3) 1_556 ?
Co2 O2 2.067(6) . ?
C2 C3 1.394(12) . ?
C2 C7 1.455(12) . ?
Co3 O9 1.990(6) 2 ?
Co3 O10 2.010(6) . ?
Co3 O12 2.060(6) 3_545 ?
Co3 O11 2.051(6) 4_445 ?
Co3 N3 2.073(3) . ?
Co3 Co3 2.645(2) 2 ?
O3 C12 1.267(12) . ?
O3 Co1 2.010(7) 3_545 ?
C3 C4 1.409(11) . ?
C3 H3 0.9500 . ?
O4 C12 1.268(11) . ?
O4 Co2 2.024(7) 3_545 ?
C4 C8 1.404(13) . ?
C4 C5 1.437(8) . ?
O5 C13 1.275(11) . ?
C5 C6 1.402(12) . ?
C5 C11 1.424(12) . ?
O6 C13 1.287(12) . ?
C6 C7 1.357(11) . ?
C6 H6 0.9500 . ?
O7 C24 1.246(13) . ?
O7 Co1 2.061(7) 3 ?
C7 H7 0.9500 . ?
O8 C24 1.281(12) . ?
O8 Co2 2.033(6) 3 ?
C8 C9 1.355(12) . ?
C8 H8 0.9500 . ?
O9 C35 1.295(12) . ?
O9 Co3 1.990(6) 2 ?
C9 C10 1.438(13) . ?
C9 H9 0.9500 . ?
O10 C35 1.253(12) . ?
C10 C11 1.344(14) . ?
C10 C12 1.498(10) . ?
O11 C46 1.262(11) . ?
O11 Co3 2.051(6) 4_455 ?
C11 H11 0.9500 . ?
O12 C46 1.259(12) . ?
O12 Co3 2.059(6) 3_455 ?
C13 C14 1.503(10) . ?
C14 C15 1.339(15) . ?
C14 C19 1.365(14) . ?
C15 C16 1.428(12) . ?
C15 H15 0.9500 . ?
C16 C20 1.407(14) . ?
C16 C17 1.435(9) . ?
C17 C23 1.398(12) . ?
C17 C18 1.445(13) . ?
C18 C19 1.367(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.341(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.439(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(13) . ?
C22 C24 1.502(12) . ?
C23 H23 0.9500 . ?
N1 C25 1.3900 . ?
N1 C29 1.3900 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 C30 1.517(4) . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 C34 1.3900 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 N2 1.3900 . ?
C32 H32 0.9500 . ?
N2 C33 1.3900 . ?
N2 Co2 2.049(3) 1_554 ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.481(12) . ?
C36 C41 1.368(14) . ?
C36 C37 1.396(13) . ?
C37 C38 1.392(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.433(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(9) . ?
C39 C42 1.403(12) . ?
C40 C45 1.416(14) . ?
C40 C41 1.415(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.436(12) . ?
C43 C46 1.482(10) . ?
C44 C45 1.363(12) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
N3 C47 1.3900 . ?
N3 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 C49 1.487(6) 2_556 ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O3 89.0(3) . 3_455 ?
O5 Co1 O7 167.5(3) . 3_445 ?
O3 Co1 O7 91.91(19) 3_455 3_445 ?
O5 Co1 O1 88.73(19) . . ?
O3 Co1 O1 167.7(3) 3_455 . ?
O7 Co1 O1 87.7(3) 3_445 . ?
O5 Co1 N1 95.5(3) . . ?
O3 Co1 N1 94.5(2) 3_455 . ?
O7 Co1 N1 96.8(3) 3_445 . ?
O1 Co1 N1 97.8(2) . . ?
O5 Co1 Co2 85.5(2) . . ?
O3 Co1 Co2 82.5(2) 3_455 . ?
O7 Co1 Co2 82.3(2) 3_445 . ?
O1 Co1 Co2 85.2(2) . . ?
N1 Co1 Co2 176.83(12) . . ?
C1 O1 Co1 120.5(6) . . ?
O2 C1 O1 128.6(8) . . ?
O2 C1 C2 115.2(8) . . ?
O1 C1 C2 116.2(8) . . ?
O4 Co2 O6 88.2(3) 3_455 . ?
O4 Co2 O8 88.75(19) 3_455 3_445 ?
O6 Co2 O8 168.5(3) . 3_445 ?
O4 Co2 N2 96.1(9) 3_455 1_556 ?
O6 Co2 N2 93.5(9) . 1_556 ?
O8 Co2 N2 97.9(9) 3_445 1_556 ?
O4 Co2 O2 168.5(3) 3_455 . ?
O6 Co2 O2 91.84(19) . . ?
O8 Co2 O2 89.0(3) 3_445 . ?
N2 Co2 O2 95.3(9) 1_556 . ?
O4 Co2 Co1 84.8(2) 3_455 . ?
O6 Co2 Co1 82.0(2) . . ?
O8 Co2 Co1 86.6(2) 3_445 . ?
N2 Co2 Co1 175.4(8) 1_556 . ?
O2 Co2 Co1 83.8(2) . . ?
C1 O2 Co2 121.3(6) . . ?
C3 C2 C7 118.4(7) . . ?
C3 C2 C1 119.2(8) . . ?
C7 C2 C1 122.3(8) . . ?
O9 Co3 O10 89.3(3) 2 . ?
O9 Co3 O12 91.5(2) 2 3_545 ?
O10 Co3 O12 167.3(3) . 3_545 ?
O9 Co3 O11 169.3(3) 2 4_445 ?
O10 Co3 O11 89.2(2) . 4_445 ?
O12 Co3 O11 87.7(3) 3_545 4_445 ?
O9 Co3 N3 95.2(2) 2 . ?
O10 Co3 N3 98.9(3) . . ?
O12 Co3 N3 93.7(2) 3_545 . ?
O11 Co3 N3 95.5(2) 4_445 . ?
O9 Co3 Co3 83.5(2) 2 2 ?
O10 Co3 Co3 84.3(2) . 2 ?
O12 Co3 Co3 83.2(2) 3_545 2 ?
O11 Co3 Co3 85.8(2) 4_445 2 ?
N3 Co3 Co3 176.58(13) . 2 ?
C12 O3 Co1 126.9(6) . 3_545 ?
C2 C3 C4 120.2(9) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C12 O4 Co2 123.3(6) . 3_545 ?
C3 C4 C8 121.3(9) . . ?
C3 C4 C5 119.5(7) . . ?
C8 C4 C5 119.2(6) . . ?
C13 O5 Co1 123.2(6) . . ?
C6 C5 C11 121.8(9) . . ?
C6 C5 C4 120.3(7) . . ?
C11 C5 C4 118.0(7) . . ?
C13 O6 Co2 127.5(6) . . ?
C7 C6 C5 119.5(8) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C24 O7 Co1 123.8(7) . 3 ?
C6 C7 C2 122.0(8) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C24 O8 Co2 119.4(6) . 3 ?
C9 C8 C4 121.0(9) . . ?
C9 C8 H8 119.5 . . ?
C4 C8 H8 119.5 . . ?
C35 O9 Co3 125.3(6) . 2 ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C35 O10 Co3 124.6(6) . . ?
C11 C10 C9 119.8(8) . . ?
C11 C10 C12 120.6(9) . . ?
C9 C10 C12 119.2(8) . . ?
C46 O11 Co3 120.0(6) . 4_455 ?
C10 C11 C5 121.7(9) . . ?
C10 C11 H11 119.2 . . ?
C5 C11 H11 119.2 . . ?
C46 O12 Co3 123.0(6) . 3_455 ?
O4 C12 O3 122.0(8) . . ?
O4 C12 C10 119.0(8) . . ?
O3 C12 C10 119.0(8) . . ?
O5 C13 O6 120.9(8) . . ?
O5 C13 C14 119.0(8) . . ?
O6 C13 C14 120.1(8) . . ?
C15 C14 C19 121.8(9) . . ?
C15 C14 C13 120.2(9) . . ?
C19 C14 C13 117.9(9) . . ?
C14 C15 C16 122.8(9) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C20 C16 C15 124.8(9) . . ?
C20 C16 C17 118.8(8) . . ?
C15 C16 C17 116.4(8) . . ?
C23 C17 C16 119.3(8) . . ?
C23 C17 C18 122.9(9) . . ?
C16 C17 C18 117.8(7) . . ?
C19 C18 C17 121.7(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 119.4(10) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
C21 C20 C16 121.9(9) . . ?
C21 C20 H20 119.0 . . ?
C16 C20 H20 119.0 . . ?
C20 C21 C22 119.3(9) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.6(8) . . ?
C23 C22 C24 119.6(9) . . ?
C21 C22 C24 119.8(9) . . ?
C22 C23 C17 119.9(9) . . ?
C22 C23 H23 120.0 . . ?
C17 C23 H23 120.0 . . ?
O7 C24 O8 127.4(9) . . ?
O7 C24 C22 117.1(9) . . ?
O8 C24 C22 115.5(9) . . ?
C25 N1 C29 120.0 . . ?
C25 N1 Co1 120.5(2) . . ?
C29 N1 Co1 119.5(2) . . ?
N1 C25 C26 120.0 . . ?
N1 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 120.0(3) . . ?
C26 C27 C30 120.0(3) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 N1 120.0 . . ?
C28 C29 H29 120.0 . . ?
N1 C29 H29 120.0 . . ?
C31 C30 C34 120.0 . . ?
C31 C30 C27 120.7(3) . . ?
C34 C30 C27 119.2(3) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N2 C32 C31 120.0 . . ?
N2 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 N2 C33 120.0 . . ?
C32 N2 Co2 119.89(19) . 1_554 ?
C33 N2 Co2 120.11(19) . 1_554 ?
C34 C33 N2 120.0 . . ?
C34 C33 H33 120.0 . . ?
N2 C33 H33 120.0 . . ?
C33 C34 C30 120.0 . . ?
C33 C34 H34 120.0 . . ?
C30 C34 H34 120.0 . . ?
O10 C35 O9 121.5(8) . . ?
O10 C35 C36 119.4(9) . . ?
O9 C35 C36 119.1(8) . . ?
C41 C36 C37 120.8(9) . . ?
C41 C36 C35 119.8(9) . . ?
C37 C36 C35 119.4(9) . . ?
C38 C37 C36 119.4(8) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C39 120.8(8) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C42 120.5(7) . . ?
C40 C39 C38 118.5(7) . . ?
C42 C39 C38 121.0(8) . . ?
C45 C40 C41 122.0(9) . . ?
C45 C40 C39 118.9(7) . . ?
C41 C40 C39 119.2(8) . . ?
C36 C41 C40 121.2(9) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C39 120.5(8) . . ?
C43 C42 H42 119.8 . . ?
C39 C42 H42 119.8 . . ?
C42 C43 C44 118.3(7) . . ?
C42 C43 C46 120.9(8) . . ?
C44 C43 C46 120.9(8) . . ?
C45 C44 C43 121.1(9) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C40 120.7(9) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
O12 C46 O11 127.0(8) . . ?
O12 C46 C43 116.3(8) . . ?
O11 C46 C43 116.6(8) . . ?
C47 N3 C51 120.0 . . ?
C47 N3 Co3 119.2(2) . . ?
C51 N3 Co3 120.8(2) . . ?
C48 C47 N3 120.0 . . ?
C48 C47 H47 120.0 . . ?
N3 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 C49 120.2(5) . 2_556 ?
C50 C49 C49 119.8(5) . 2_556 ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 N3 120.0 . . ?
C50 C51 H51 120.0 . . ?
N3 C51 H51 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Co1 O1 C1 88.7(7) . . . . ?
O3 Co1 O1 C1 9.1(17) 3_455 . . . ?
O7 Co1 O1 C1 -79.4(7) 3_445 . . . ?
N1 Co1 O1 C1 -175.9(7) . . . . ?
Co2 Co1 O1 C1 3.1(6) . . . . ?
Co1 O1 C1 O2 -8.5(14) . . . . ?
Co1 O1 C1 C2 169.6(5) . . . . ?
O5 Co1 Co2 O4 93.1(3) . . . 3_455 ?
O3 Co1 Co2 O4 3.5(3) 3_455 . . 3_455 ?
O7 Co1 Co2 O4 -89.5(3) 3_445 . . 3_455 ?
O1 Co1 Co2 O4 -177.8(3) . . . 3_455 ?
N1 Co1 Co2 O4 -14(3) . . . 3_455 ?
O5 Co1 Co2 O6 4.2(3) . . . . ?
O3 Co1 Co2 O6 -85.4(3) 3_455 . . . ?
O7 Co1 Co2 O6 -178.4(4) 3_445 . . . ?
O1 Co1 Co2 O6 93.3(3) . . . . ?
N1 Co1 Co2 O6 -103(3) . . . . ?
O5 Co1 Co2 O8 -177.8(3) . . . 3_445 ?
O3 Co1 Co2 O8 92.6(2) 3_455 . . 3_445 ?
O7 Co1 Co2 O8 -0.4(3) 3_445 . . 3_445 ?
O1 Co1 Co2 O8 -88.7(3) . . . 3_445 ?
N1 Co1 Co2 O8 75(3) . . . 3_445 ?
O5 Co1 Co2 N2 -9(12) . . . 1_556 ?
O3 Co1 Co2 N2 -98(12) 3_455 . . 1_556 ?
O7 Co1 Co2 N2 169(12) 3_445 . . 1_556 ?
O1 Co1 Co2 N2 80(12) . . . 1_556 ?
N1 Co1 Co2 N2 -116(12) . . . 1_556 ?
O5 Co1 Co2 O2 -88.5(3) . . . . ?
O3 Co1 Co2 O2 -178.1(3) 3_455 . . . ?
O7 Co1 Co2 O2 88.9(3) 3_445 . . . ?
O1 Co1 Co2 O2 0.6(2) . . . . ?
N1 Co1 Co2 O2 164(3) . . . . ?
O1 C1 O2 Co2 9.4(14) . . . . ?
C2 C1 O2 Co2 -168.7(5) . . . . ?
O4 Co2 O2 C1 3.6(19) 3_455 . . . ?
O6 Co2 O2 C1 -86.4(7) . . . . ?
O8 Co2 O2 C1 82.1(7) 3_445 . . . ?
N2 Co2 O2 C1 179.9(11) 1_556 . . . ?
Co1 Co2 O2 C1 -4.6(7) . . . . ?
O2 C1 C2 C3 -158.2(6) . . . . ?
O1 C1 C2 C3 23.5(9) . . . . ?
O2 C1 C2 C7 24.7(10) . . . . ?
O1 C1 C2 C7 -153.6(6) . . . . ?
C7 C2 C3 C4 -0.1(10) . . . . ?
C1 C2 C3 C4 -177.2(5) . . . . ?
C2 C3 C4 C8 179.9(7) . . . . ?
C2 C3 C4 C5 0.00(3) . . . . ?
O3 Co1 O5 C13 73.2(7) 3_455 . . . ?
O7 Co1 O5 C13 -21.3(18) 3_445 . . . ?
O1 Co1 O5 C13 -94.7(7) . . . . ?
N1 Co1 O5 C13 167.6(7) . . . . ?
Co2 Co1 O5 C13 -9.3(7) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C8 C4 C5 C6 -179.99(5) . . . . ?
C3 C4 C5 C11 180.00(4) . . . . ?
C8 C4 C5 C11 -0.1(11) . . . . ?
O4 Co2 O6 C13 -86.1(8) 3_455 . . . ?
O8 Co2 O6 C13 -11(2) 3_445 . . . ?
N2 Co2 O6 C13 177.9(11) 1_556 . . . ?
O2 Co2 O6 C13 82.4(8) . . . . ?
Co1 Co2 O6 C13 -1.1(7) . . . . ?
C11 C5 C6 C7 179.99(6) . . . . ?
C4 C5 C6 C7 -0.1(11) . . . . ?
C5 C6 C7 C2 0.02(9) . . . . ?
C3 C2 C7 C6 0.1(11) . . . . ?
C1 C2 C7 C6 177.1(5) . . . . ?
C3 C4 C8 C9 179.9(7) . . . . ?
C5 C4 C8 C9 0.00(7) . . . . ?
C4 C8 C9 C10 0.1(11) . . . . ?
O9 Co3 O10 C35 82.2(8) 2 . . . ?
O12 Co3 O10 C35 -11.4(19) 3_545 . . . ?
O11 Co3 O10 C35 -87.2(8) 4_445 . . . ?
N3 Co3 O10 C35 177.3(8) . . . . ?
Co3 Co3 O10 C35 -1.4(8) 2 . . . ?
C8 C9 C10 C11 0.02(9) . . . . ?
C8 C9 C10 C12 -172.6(5) . . . . ?
C9 C10 C11 C5 -0.02(9) . . . . ?
C12 C10 C11 C5 172.5(5) . . . . ?
C6 C5 C11 C10 180.00(6) . . . . ?
C4 C5 C11 C10 0.1(11) . . . . ?
Co2 O4 C12 O3 8.0(13) 3_545 . . . ?
Co2 O4 C12 C10 -171.4(5) 3_545 . . . ?
Co1 O3 C12 O4 -3.1(14) 3_545 . . . ?
Co1 O3 C12 C10 176.3(5) 3_545 . . . ?
C11 C10 C12 O4 -16.8(10) . . . . ?
C9 C10 C12 O4 155.8(7) . . . . ?
C11 C10 C12 O3 163.8(6) . . . . ?
C9 C10 C12 O3 -23.6(10) . . . . ?
Co1 O5 C13 O6 11.3(12) . . . . ?
Co1 O5 C13 C14 -168.7(6) . . . . ?
Co2 O6 C13 O5 -5.5(13) . . . . ?
Co2 O6 C13 C14 174.5(6) . . . . ?
O5 C13 C14 C15 -16.7(13) . . . . ?
O6 C13 C14 C15 163.3(9) . . . . ?
O5 C13 C14 C19 160.4(8) . . . . ?
O6 C13 C14 C19 -19.6(13) . . . . ?
C19 C14 C15 C16 -2.3(14) . . . . ?
C13 C14 C15 C16 174.8(8) . . . . ?
C14 C15 C16 C20 177.4(9) . . . . ?
C14 C15 C16 C17 0.2(12) . . . . ?
C20 C16 C17 C23 3.2(10) . . . . ?
C15 C16 C17 C23 -179.3(8) . . . . ?
C20 C16 C17 C18 -175.9(9) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C23 C17 C18 C19 179.5(8) . . . . ?
C16 C17 C18 C19 -1.5(11) . . . . ?
C17 C18 C19 C14 -0.5(13) . . . . ?
C15 C14 C19 C18 2.4(14) . . . . ?
C13 C14 C19 C18 -174.7(8) . . . . ?
C15 C16 C20 C21 179.1(9) . . . . ?
C17 C16 C20 C21 -3.7(13) . . . . ?
C16 C20 C21 C22 3.7(14) . . . . ?
C20 C21 C22 C23 -3.3(13) . . . . ?
C20 C21 C22 C24 176.3(9) . . . . ?
C21 C22 C23 C17 2.9(12) . . . . ?
C24 C22 C23 C17 -176.7(7) . . . . ?
C16 C17 C23 C22 -2.9(11) . . . . ?
C18 C17 C23 C22 176.1(8) . . . . ?
Co1 O7 C24 O8 8.5(14) 3 . . . ?
Co1 O7 C24 C22 -169.5(6) 3 . . . ?
Co2 O8 C24 O7 -8.7(14) 3 . . . ?
Co2 O8 C24 C22 169.3(5) 3 . . . ?
C23 C22 C24 O7 -157.4(8) . . . . ?
C21 C22 C24 O7 23.0(12) . . . . ?
C23 C22 C24 O8 24.4(12) . . . . ?
C21 C22 C24 O8 -155.2(8) . . . . ?
O5 Co1 N1 C25 -101.4(3) . . . . ?
O3 Co1 N1 C25 -12.0(3) 3_455 . . . ?
O7 Co1 N1 C25 80.5(3) 3_445 . . . ?
O1 Co1 N1 C25 169.1(3) . . . . ?
Co2 Co1 N1 C25 6(3) . . . . ?
O5 Co1 N1 C29 79.6(3) . . . . ?
O3 Co1 N1 C29 169.0(3) 3_455 . . . ?
O7 Co1 N1 C29 -98.5(3) 3_445 . . . ?
O1 Co1 N1 C29 -9.9(3) . . . . ?
Co2 Co1 N1 C29 -173(3) . . . . ?
C29 N1 C25 C26 0.0 . . . . ?
Co1 N1 C25 C26 -179.0(4) . . . . ?
N1 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C30 178.8(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C30 C27 C28 C29 -178.8(5) . . . . ?
C27 C28 C29 N1 0.0 . . . . ?
C25 N1 C29 C28 0.0 . . . . ?
Co1 N1 C29 C28 179.0(4) . . . . ?
C28 C27 C30 C31 -41.5(5) . . . . ?
C26 C27 C30 C31 139.7(3) . . . . ?
C28 C27 C30 C34 136.3(3) . . . . ?
C26 C27 C30 C34 -42.5(5) . . . . ?
C34 C30 C31 C32 0.0 . . . . ?
C27 C30 C31 C32 177.8(4) . . . . ?
C30 C31 C32 N2 0.0 . . . . ?
C31 C32 N2 C33 0.0 . . . . ?
C31 C32 N2 Co2 -179.6(3) . . . 1_554 ?
C32 N2 C33 C34 0.0 . . . . ?
Co2 N2 C33 C34 179.6(3) 1_554 . . . ?
N2 C33 C34 C30 0.0 . . . . ?
C31 C30 C34 C33 0.0 . . . . ?
C27 C30 C34 C33 -177.8(4) . . . . ?
Co3 O10 C35 O9 7.6(14) . . . . ?
Co3 O10 C35 C36 -173.0(6) . . . . ?
Co3 O9 C35 O10 -11.6(14) 2 . . . ?
Co3 O9 C35 C36 169.0(6) 2 . . . ?
O10 C35 C36 C41 -19.2(14) . . . . ?
O9 C35 C36 C41 160.2(8) . . . . ?
O10 C35 C36 C37 159.3(9) . . . . ?
O9 C35 C36 C37 -21.2(13) . . . . ?
C41 C36 C37 C38 1.8(12) . . . . ?
C35 C36 C37 C38 -176.7(8) . . . . ?
C36 C37 C38 C39 0.9(11) . . . . ?
C37 C38 C39 C40 -2.9(11) . . . . ?
C37 C38 C39 C42 179.0(7) . . . . ?
C42 C39 C40 C45 0.1(11) . . . . ?
C38 C39 C40 C45 -178.1(8) . . . . ?
C42 C39 C40 C41 -179.7(8) . . . . ?
C38 C39 C40 C41 2.2(10) . . . . ?
C37 C36 C41 C40 -2.5(12) . . . . ?
C35 C36 C41 C40 176.0(8) . . . . ?
C45 C40 C41 C36 -179.2(7) . . . . ?
C39 C40 C41 C36 0.5(11) . . . . ?
C40 C39 C42 C43 -0.7(11) . . . . ?
C38 C39 C42 C43 177.4(7) . . . . ?
C39 C42 C43 C44 1.8(11) . . . . ?
C39 C42 C43 C46 -177.5(8) . . . . ?
C42 C43 C44 C45 -2.5(11) . . . . ?
C46 C43 C44 C45 176.9(8) . . . . ?
C43 C44 C45 C40 1.9(12) . . . . ?
C41 C40 C45 C44 179.1(7) . . . . ?
C39 C40 C45 C44 -0.7(11) . . . . ?
Co3 O12 C46 O11 4.5(14) 3_455 . . . ?
Co3 O12 C46 C43 -174.6(5) 3_455 . . . ?
Co3 O11 C46 O12 -11.7(13) 4_455 . . . ?
Co3 O11 C46 C43 167.4(5) 4_455 . . . ?
C42 C43 C46 O12 -167.3(8) . . . . ?
C44 C43 C46 O12 13.4(12) . . . . ?
C42 C43 C46 O11 13.5(12) . . . . ?
C44 C43 C46 O11 -165.8(7) . . . . ?
O9 Co3 N3 C47 110.2(3) 2 . . . ?
O10 Co3 N3 C47 20.0(3) . . . . ?
O12 Co3 N3 C47 -158.0(3) 3_545 . . . ?
O11 Co3 N3 C47 -70.0(3) 4_445 . . . ?
Co3 Co3 N3 C47 178(100) 2 . . . ?
O9 Co3 N3 C51 -68.5(3) 2 . . . ?
O10 Co3 N3 C51 -158.6(3) . . . . ?
O12 Co3 N3 C51 23.3(3) 3_545 . . . ?
O11 Co3 N3 C51 111.4(3) 4_445 . . . ?
Co3 Co3 N3 C51 -1(3) 2 . . . ?
C51 N3 C47 C48 0.0 . . . . ?
Co3 N3 C47 C48 -178.7(3) . . . . ?
N3 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C47 C48 C49 C49 179.9(3) . . . 2_556 ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C49 C50 C51 -179.9(3) 2_556 . . . ?
C49 C50 C51 N3 0.0 . . . . ?
C47 N3 C51 C50 0.0 . . . . ?
Co3 N3 C51 C50 178.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.118
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.055 0.000 23 -1 ' '
2 0.000 0.685 0.000 228 10 ' '
3 0.500 0.185 0.000 228 10 ' '
4 0.500 0.555 0.000 24 -1 ' '
5 0.000 0.501 0.500 118 4 ' '
6 0.500 1.001 0.500 118 4 ' '
_platon_squeeze_details          
;
;
