# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_12134
_audit_block_doi                 10.5517/ccdc.csd.cc1q63yz
_database_code_depnum_ccdc_archive 'CCDC 1584811'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT04253A 2018
_audit_update_record             
;
2018-02-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 Cl2 Co N5, 2.5 (C4 H8 O)'
_chemical_formula_sum            'C29 H45 Cl2 Co N5 O2.50'
_chemical_formula_weight         633.53

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'
Cl Cl 0.1484 0.1585 '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           orthorhombic
_symmetry_space_group_name_H-M   Aba2
_symmetry_space_group_name_Hall  'A 2 -2ac'

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

_cell_length_a                   12.4393(6)
_cell_length_b                   47.290(2)
_cell_length_c                   10.8247(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6367.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5934
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.28

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2680
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.50 degree frames measured for 45 seconds each'
_diffrn_measurement_device       'APEX Kappa Duo'
_diffrn_measurement_device_type  Kappa
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_reflns_number            27822
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6947
_reflns_number_gt                6054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2, 2013'
_computing_cell_refinement       'Bruker SAINT, 2013'
_computing_data_reduction        'Bruker SAINT, 2013'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.9282P] 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   -0.001(12)
_refine_ls_number_reflns         6947
_refine_ls_number_parameters     397
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.064
_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 0.42324(2) 0.364749(7) 0.80495(4) 0.02138(8) Uani 1 1 d . . .
Cl1 Cl 0.52180(5) 0.397271(13) 0.91291(5) 0.02865(14) Uani 1 1 d . . .
Cl2 Cl 0.52166(5) 0.332859(13) 0.69463(5) 0.03044(15) Uani 1 1 d . . .
N1 N 0.37756(17) 0.39449(4) 0.65582(19) 0.0234(4) Uani 1 1 d . . .
N2 N 0.41888(18) 0.41424(4) 0.5796(2) 0.0241(4) Uani 1 1 d . . .
H2N H 0.489(2) 0.4171(5) 0.581(2) 0.019(6) Uiso 1 1 d . . .
N3 N 0.25639(14) 0.36379(4) 0.8016(2) 0.0208(3) Uani 1 1 d . . .
N4 N 0.37727(17) 0.33552(4) 0.95468(18) 0.0219(4) Uani 1 1 d . . .
N5 N 0.42019(18) 0.31568(4) 1.02952(19) 0.0238(4) Uani 1 1 d . . .
H5N H 0.490(3) 0.3157(7) 1.036(3) 0.039(9) Uiso 1 1 d . . .
C1 C 0.3429(2) 0.42728(5) 0.5114(2) 0.0229(5) Uani 1 1 d . . .
C2 C 0.2466(2) 0.41503(5) 0.5417(2) 0.0230(5) Uani 1 1 d . . .
H2 H 0.1778 0.4192 0.5081 0.028 Uiso 1 1 calc R . .
C3 C 0.2714(2) 0.39509(5) 0.6330(2) 0.0224(5) Uani 1 1 d . . .
C4 C 0.2025(2) 0.37825(5) 0.7141(2) 0.0220(5) Uani 1 1 d . . .
C5 C 0.0906(2) 0.37809(6) 0.7086(2) 0.0271(5) Uani 1 1 d . . .
H5 H 0.0535 0.3874 0.6435 0.033 Uiso 1 1 calc R . .
C6 C 0.03528(18) 0.36402(6) 0.8001(3) 0.0293(5) Uani 1 1 d . . .
H6 H -0.0411 0.3641 0.7999 0.035 Uiso 1 1 calc R . .
C7 C 0.0904(2) 0.34971(5) 0.8931(2) 0.0256(5) Uani 1 1 d . . .
H7 H 0.0527 0.3405 0.9580 0.031 Uiso 1 1 calc R . .
C8 C 0.2022(2) 0.34929(5) 0.8881(2) 0.0217(5) Uani 1 1 d . . .
C9 C 0.2709(2) 0.33264(5) 0.9691(2) 0.0216(5) Uani 1 1 d . . .
C10 C 0.2468(2) 0.31109(5) 1.0523(2) 0.0246(5) Uani 1 1 d . . .
H10 H 0.1776 0.3051 1.0784 0.030 Uiso 1 1 calc R . .
C11 C 0.3448(2) 0.30036(5) 1.0889(2) 0.0251(5) Uani 1 1 d . . .
C12 C 0.3659(2) 0.45265(5) 0.4313(2) 0.0274(5) Uani 1 1 d . . .
C13 C 0.4724(3) 0.44925(7) 0.3621(3) 0.0414(7) Uani 1 1 d . . .
H13A H 0.4678 0.4330 0.3063 0.062 Uiso 1 1 calc R . .
H13B H 0.5306 0.4462 0.4215 0.062 Uiso 1 1 calc R . .
H13C H 0.4869 0.4664 0.3140 0.062 Uiso 1 1 calc R . .
C14 C 0.3727(3) 0.47862(6) 0.5169(3) 0.0376(7) Uani 1 1 d . . .
H14A H 0.3056 0.4804 0.5637 0.056 Uiso 1 1 calc R . .
H14B H 0.3839 0.4957 0.4672 0.056 Uiso 1 1 calc R . .
H14C H 0.4330 0.4763 0.5744 0.056 Uiso 1 1 calc R . .
C15 C 0.2745(3) 0.45714(6) 0.3401(3) 0.0417(7) Uani 1 1 d . . .
H15A H 0.2665 0.4403 0.2883 0.062 Uiso 1 1 calc R . .
H15B H 0.2905 0.4735 0.2879 0.062 Uiso 1 1 calc R . .
H15C H 0.2075 0.4605 0.3855 0.062 Uiso 1 1 calc R . .
C16 C 0.3712(2) 0.27437(5) 1.1652(2) 0.0307(6) Uani 1 1 d . . .
C17 C 0.2677(3) 0.26293(7) 1.2222(3) 0.0496(8) Uani 1 1 d . . .
H17A H 0.2142 0.2599 1.1570 0.074 Uiso 1 1 calc R . .
H17B H 0.2398 0.2766 1.2823 0.074 Uiso 1 1 calc R . .
H17C H 0.2826 0.2449 1.2638 0.074 Uiso 1 1 calc R . .
C18 C 0.4202(3) 0.25227(6) 1.0778(3) 0.0426(7) Uani 1 1 d . . .
H18A H 0.3727 0.2496 1.0064 0.064 Uiso 1 1 calc R . .
H18B H 0.4282 0.2343 1.1217 0.064 Uiso 1 1 calc R . .
H18C H 0.4908 0.2588 1.0495 0.064 Uiso 1 1 calc R . .
C19 C 0.4534(3) 0.28140(7) 1.2669(3) 0.0440(8) Uani 1 1 d . . .
H19A H 0.4221 0.2952 1.3243 0.066 Uiso 1 1 calc R . .
H19B H 0.5182 0.2894 1.2292 0.066 Uiso 1 1 calc R . .
H19C H 0.4721 0.2641 1.3118 0.066 Uiso 1 1 calc R . .
O1 O 0.637(3) 0.4294(4) 0.603(3) 0.0422(14) Uani 0.634(10) 1 d PD A 1
C20 C 0.707(2) 0.4054(4) 0.629(3) 0.053(3) Uani 0.634(10) 1 d PD A 1
H20A H 0.7389 0.3980 0.5514 0.063 Uiso 0.634(10) 1 calc PR A 1
H20B H 0.6667 0.3901 0.6700 0.063 Uiso 0.634(10) 1 calc PR A 1
C21 C 0.7924(15) 0.4171(3) 0.712(2) 0.060(3) Uani 0.634(10) 1 d PD A 1
H21A H 0.8170 0.4025 0.7716 0.072 Uiso 0.634(10) 1 calc PR A 1
H21B H 0.8549 0.4238 0.6639 0.072 Uiso 0.634(10) 1 calc PR A 1
C22 C 0.7393(7) 0.4409(2) 0.7775(7) 0.0473(17) Uani 0.634(10) 1 d PD A 1
H22A H 0.7141 0.4348 0.8602 0.057 Uiso 0.634(10) 1 calc PR A 1
H22B H 0.7899 0.4569 0.7879 0.057 Uiso 0.634(10) 1 calc PR A 1
C23 C 0.6484(6) 0.44923(13) 0.7003(8) 0.0486(16) Uani 0.634(10) 1 d PD A 1
H23A H 0.5819 0.4498 0.7505 0.058 Uiso 0.634(10) 1 calc PR A 1
H23B H 0.6609 0.4683 0.6659 0.058 Uiso 0.634(10) 1 calc PR A 1
O1D O 0.640(4) 0.4274(7) 0.595(6) 0.0422(14) Uani 0.366(10) 1 d PD A 2
C20D C 0.717(4) 0.4052(6) 0.618(5) 0.053(3) Uani 0.366(10) 1 d PD A 2
H20C H 0.7643 0.4026 0.5460 0.063 Uiso 0.366(10) 1 calc PR A 2
H20D H 0.6791 0.3872 0.6351 0.063 Uiso 0.366(10) 1 calc PR A 2
C21D C 0.779(3) 0.4142(5) 0.727(4) 0.060(3) Uani 0.366(10) 1 d PD A 2
H21C H 0.8566 0.4106 0.7136 0.072 Uiso 0.366(10) 1 calc PR A 2
H21D H 0.7557 0.4036 0.8013 0.072 Uiso 0.366(10) 1 calc PR A 2
C22D C 0.7586(13) 0.4452(4) 0.7431(14) 0.0473(17) Uani 0.366(10) 1 d PD A 2
H22C H 0.7286 0.4491 0.8261 0.057 Uiso 0.366(10) 1 calc PR A 2
H22D H 0.8259 0.4561 0.7327 0.057 Uiso 0.366(10) 1 calc PR A 2
C23D C 0.6825(11) 0.4523(3) 0.6486(13) 0.0486(16) Uani 0.366(10) 1 d PD A 2
H23C H 0.6235 0.4637 0.6846 0.058 Uiso 0.366(10) 1 calc PR A 2
H23D H 0.7181 0.4638 0.5841 0.058 Uiso 0.366(10) 1 calc PR A 2
O2 O 0.64067(14) 0.31169(4) 1.04930(18) 0.0327(4) Uani 1 1 d . . .
C24 C 0.6835(2) 0.29626(6) 0.9453(3) 0.0387(7) Uani 1 1 d . . .
H24A H 0.6315 0.2962 0.8761 0.046 Uiso 1 1 calc R . .
H24B H 0.6993 0.2765 0.9688 0.046 Uiso 1 1 calc R . .
C25 C 0.7847(3) 0.31135(6) 0.9088(3) 0.0422(7) Uani 1 1 d . . .
H25A H 0.7996 0.3091 0.8196 0.051 Uiso 1 1 calc R . .
H25B H 0.8471 0.3044 0.9568 0.051 Uiso 1 1 calc R . .
C26 C 0.7592(3) 0.34183(6) 0.9403(3) 0.0385(7) Uani 1 1 d . . .
H26A H 0.8255 0.3529 0.9551 0.046 Uiso 1 1 calc R . .
H26B H 0.7169 0.3510 0.8739 0.046 Uiso 1 1 calc R . .
C27 C 0.6941(2) 0.33875(6) 1.0567(3) 0.0365(6) Uani 1 1 d . . .
H27A H 0.7416 0.3394 1.1301 0.044 Uiso 1 1 calc R . .
H27B H 0.6407 0.3542 1.0631 0.044 Uiso 1 1 calc R . .
O3 O 0.4944(9) 0.4760(2) 0.0369(10) 0.157(3) Uani 0.50 1 d PDU B -1
C28 C 0.4311(11) 0.4960(3) 0.0920(9) 0.135(4) Uani 0.50 1 d PDU B -1
H28A H 0.4635 0.5020 0.1712 0.162 Uiso 0.50 1 calc PR B -1
H28B H 0.3590 0.4880 0.1092 0.162 Uiso 0.50 1 calc PR B -1
C29 C 0.4223(15) 0.5190(4) 0.0125(14) 0.157(3) Uani 0.50 1 d PDU B -1
H29A H 0.4546 0.5361 0.0497 0.188 Uiso 0.50 1 calc PR B -1
H29B H 0.3461 0.5229 -0.0076 0.188 Uiso 0.50 1 calc PR B -1
C30 C 0.4853(15) 0.5097(4) -0.1040(11) 0.146(4) Uani 0.50 1 d PDU B -1
H30A H 0.4360 0.5022 -0.1679 0.175 Uiso 0.50 1 calc PR B -1
H30B H 0.5264 0.5257 -0.1391 0.175 Uiso 0.50 1 calc PR B -1
C31 C 0.5544(13) 0.4886(4) -0.0610(13) 0.146(4) Uani 0.50 1 d PDU B -1
H31A H 0.6227 0.4967 -0.0303 0.175 Uiso 0.50 1 calc PR B -1
H31B H 0.5704 0.4746 -0.1267 0.175 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 2.0762(17) . ?
Co1 N4 2.205(2) . ?
Co1 N1 2.215(2) . ?
Co1 Cl2 2.2802(7) . ?
Co1 Cl1 2.2879(7) . ?
N1 C3 1.343(3) . ?
N1 N2 1.348(3) . ?
N2 C1 1.349(3) . ?
N2 H2N 0.89(3) . ?
N3 C8 1.343(3) . ?
N3 C4 1.347(3) . ?
N4 C9 1.340(3) . ?
N4 N5 1.350(3) . ?
N5 C11 1.348(3) . ?
N5 H5N 0.87(4) . ?
C1 C2 1.370(4) . ?
C1 C12 1.508(3) . ?
C2 C3 1.400(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.463(3) . ?
C4 C5 1.393(4) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.455(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.516(3) . ?
C12 C15 1.521(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.541(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(4) . ?
C16 C18 1.536(4) . ?
C16 C19 1.539(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O1 C23 1.420(15) . ?
O1 C20 1.456(9) . ?
C20 C21 1.500(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.485(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.460(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
O1D C23D 1.414(17) . ?
O1D C20D 1.440(14) . ?
C20D C21D 1.473(14) . ?
C20D H20C 0.9900 . ?
C20D H20D 0.9900 . ?
C21D C22D 1.498(15) . ?
C21D H21C 0.9900 . ?
C21D H21D 0.9900 . ?
C22D C23D 1.434(12) . ?
C22D H22C 0.9900 . ?
C22D H22D 0.9900 . ?
C23D H23C 0.9900 . ?
C23D H23D 0.9900 . ?
O2 C24 1.443(3) . ?
O2 C27 1.444(3) . ?
C24 C25 1.500(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.515(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.505(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
O3 C28 1.367(12) . ?
O3 C31 1.426(13) . ?
C28 C29 1.391(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.548(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.398(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Co1 N4 74.93(9) . . ?
N3 Co1 N1 75.21(9) . . ?
N4 Co1 N1 150.11(7) . . ?
N3 Co1 Cl2 120.87(6) . . ?
N4 Co1 Cl2 96.29(5) . . ?
N1 Co1 Cl2 100.14(6) . . ?
N3 Co1 Cl1 124.01(6) . . ?
N4 Co1 Cl1 100.65(6) . . ?
N1 Co1 Cl1 94.75(6) . . ?
Cl2 Co1 Cl1 115.11(2) . . ?
C3 N1 N2 104.3(2) . . ?
C3 N1 Co1 113.56(16) . . ?
N2 N1 Co1 142.00(17) . . ?
N1 N2 C1 112.6(2) . . ?
N1 N2 H2N 118.2(17) . . ?
C1 N2 H2N 129.3(17) . . ?
C8 N3 C4 120.00(18) . . ?
C8 N3 Co1 120.06(17) . . ?
C4 N3 Co1 119.92(17) . . ?
C9 N4 N5 104.50(19) . . ?
C9 N4 Co1 113.91(16) . . ?
N5 N4 Co1 140.73(17) . . ?
C11 N5 N4 112.6(2) . . ?
C11 N5 H5N 131(2) . . ?
N4 N5 H5N 116(2) . . ?
N2 C1 C2 106.8(2) . . ?
N2 C1 C12 123.0(2) . . ?
C2 C1 C12 129.8(2) . . ?
C1 C2 C3 105.1(2) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N1 C3 C2 111.2(2) . . ?
N1 C3 C4 117.0(2) . . ?
C2 C3 C4 131.3(2) . . ?
N3 C4 C5 121.7(2) . . ?
N3 C4 C3 114.0(2) . . ?
C5 C4 C3 124.2(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N3 C8 C7 121.4(2) . . ?
N3 C8 C9 113.7(2) . . ?
C7 C8 C9 124.8(2) . . ?
N4 C9 C10 111.2(2) . . ?
N4 C9 C8 117.1(2) . . ?
C10 C9 C8 131.3(2) . . ?
C11 C10 C9 105.4(2) . . ?
C11 C10 H10 127.3 . . ?
C9 C10 H10 127.3 . . ?
N5 C11 C10 106.3(2) . . ?
N5 C11 C16 123.0(2) . . ?
C10 C11 C16 130.2(2) . . ?
C1 C12 C15 110.0(2) . . ?
C1 C12 C13 111.3(2) . . ?
C15 C12 C13 110.1(2) . . ?
C1 C12 C14 107.4(2) . . ?
C15 C12 C14 108.7(2) . . ?
C13 C12 C14 109.3(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 C17 109.0(2) . . ?
C11 C16 C18 107.6(2) . . ?
C17 C16 C18 110.0(3) . . ?
C11 C16 C19 111.0(2) . . ?
C17 C16 C19 110.4(3) . . ?
C18 C16 C19 108.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 O1 C20 108.1(11) . . ?
O1 C20 C21 104.8(8) . . ?
O1 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
O1 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 104.5(10) . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
C20 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C23 C22 C21 106.0(7) . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
O1 C23 C22 109.0(7) . . ?
O1 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
O1 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23D O1D C20D 106.7(18) . . ?
O1D C20D C21D 106.2(14) . . ?
O1D C20D H20C 110.5 . . ?
C21D C20D H20C 110.5 . . ?
O1D C20D H20D 110.5 . . ?
C21D C20D H20D 110.5 . . ?
H20C C20D H20D 108.7 . . ?
C20D C21D C22D 106.6(13) . . ?
C20D C21D H21C 110.4 . . ?
C22D C21D H21C 110.4 . . ?
C20D C21D H21D 110.4 . . ?
C22D C21D H21D 110.4 . . ?
H21C C21D H21D 108.6 . . ?
C23D C22D C21D 105.0(11) . . ?
C23D C22D H22C 110.8 . . ?
C21D C22D H22C 110.8 . . ?
C23D C22D H22D 110.8 . . ?
C21D C22D H22D 110.8 . . ?
H22C C22D H22D 108.8 . . ?
O1D C23D C22D 110.2(14) . . ?
O1D C23D H23C 109.6 . . ?
C22D C23D H23C 109.6 . . ?
O1D C23D H23D 109.6 . . ?
C22D C23D H23D 109.6 . . ?
H23C C23D H23D 108.1 . . ?
C24 O2 C27 108.7(2) . . ?
O2 C24 C25 106.0(2) . . ?
O2 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
O2 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C24 C25 C26 102.6(2) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C27 C26 C25 102.0(2) . . ?
C27 C26 H26A 111.4 . . ?
C25 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?
O2 C27 C26 106.7(2) . . ?
O2 C27 H27A 110.4 . . ?
C26 C27 H27A 110.4 . . ?
O2 C27 H27B 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 O3 C31 109.8(11) . . ?
O3 C28 C29 108.4(8) . . ?
O3 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
O3 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 C30 104.1(10) . . ?
C28 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
C28 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 109.0 . . ?
C31 C30 C29 104.0(10) . . ?
C31 C30 H30A 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 109.0 . . ?
C30 C31 O3 102.9(11) . . ?
C30 C31 H31A 111.2 . . ?
O3 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
O3 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?

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
N3 Co1 N1 C3 -4.93(16) . . . . ?
N4 Co1 N1 C3 -7.8(3) . . . . ?
Cl2 Co1 N1 C3 114.54(16) . . . . ?
Cl1 Co1 N1 C3 -128.88(16) . . . . ?
N3 Co1 N1 N2 170.4(3) . . . . ?
N4 Co1 N1 N2 167.5(2) . . . . ?
Cl2 Co1 N1 N2 -70.2(3) . . . . ?
Cl1 Co1 N1 N2 46.4(3) . . . . ?
C3 N1 N2 C1 0.7(3) . . . . ?
Co1 N1 N2 C1 -174.9(2) . . . . ?
N4 Co1 N3 C8 4.76(17) . . . . ?
N1 Co1 N3 C8 -173.78(19) . . . . ?
Cl2 Co1 N3 C8 93.11(19) . . . . ?
Cl1 Co1 N3 C8 -88.07(17) . . . . ?
N4 Co1 N3 C4 -176.74(19) . . . . ?
N1 Co1 N3 C4 4.72(17) . . . . ?
Cl2 Co1 N3 C4 -88.39(17) . . . . ?
Cl1 Co1 N3 C4 90.44(19) . . . . ?
N3 Co1 N4 C9 -1.55(16) . . . . ?
N1 Co1 N4 C9 1.3(3) . . . . ?
Cl2 Co1 N4 C9 -121.87(16) . . . . ?
Cl1 Co1 N4 C9 121.05(16) . . . . ?
N3 Co1 N4 N5 165.6(3) . . . . ?
N1 Co1 N4 N5 168.4(2) . . . . ?
Cl2 Co1 N4 N5 45.3(2) . . . . ?
Cl1 Co1 N4 N5 -71.8(2) . . . . ?
C9 N4 N5 C11 0.7(3) . . . . ?
Co1 N4 N5 C11 -167.18(19) . . . . ?
N1 N2 C1 C2 -1.6(3) . . . . ?
N1 N2 C1 C12 171.9(2) . . . . ?
N2 C1 C2 C3 1.8(3) . . . . ?
C12 C1 C2 C3 -171.1(2) . . . . ?
N2 N1 C3 C2 0.5(3) . . . . ?
Co1 N1 C3 C2 177.55(15) . . . . ?
N2 N1 C3 C4 -172.3(2) . . . . ?
Co1 N1 C3 C4 4.7(3) . . . . ?
C1 C2 C3 N1 -1.5(3) . . . . ?
C1 C2 C3 C4 170.0(2) . . . . ?
C8 N3 C4 C5 -1.7(4) . . . . ?
Co1 N3 C4 C5 179.84(18) . . . . ?
C8 N3 C4 C3 174.7(2) . . . . ?
Co1 N3 C4 C3 -3.8(3) . . . . ?
N1 C3 C4 N3 -1.0(3) . . . . ?
C2 C3 C4 N3 -172.1(2) . . . . ?
N1 C3 C4 C5 175.3(2) . . . . ?
C2 C3 C4 C5 4.2(4) . . . . ?
N3 C4 C5 C6 3.9(4) . . . . ?
C3 C4 C5 C6 -172.1(2) . . . . ?
C4 C5 C6 C7 -1.9(4) . . . . ?
C5 C6 C7 C8 -2.1(4) . . . . ?
C4 N3 C8 C7 -2.7(4) . . . . ?
Co1 N3 C8 C7 175.85(18) . . . . ?
C4 N3 C8 C9 174.57(19) . . . . ?
Co1 N3 C8 C9 -6.9(3) . . . . ?
C6 C7 C8 N3 4.5(4) . . . . ?
C6 C7 C8 C9 -172.4(2) . . . . ?
N5 N4 C9 C10 -0.1(3) . . . . ?
Co1 N4 C9 C10 171.54(16) . . . . ?
N5 N4 C9 C8 -173.1(2) . . . . ?
Co1 N4 C9 C8 -1.4(3) . . . . ?
N3 C8 C9 N4 5.3(3) . . . . ?
C7 C8 C9 N4 -177.6(2) . . . . ?
N3 C8 C9 C10 -166.0(3) . . . . ?
C7 C8 C9 C10 11.1(4) . . . . ?
N4 C9 C10 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 171.2(2) . . . . ?
N4 N5 C11 C10 -1.0(3) . . . . ?
N4 N5 C11 C16 171.8(2) . . . . ?
C9 C10 C11 N5 0.9(3) . . . . ?
C9 C10 C11 C16 -171.3(2) . . . . ?
N2 C1 C12 C15 163.9(2) . . . . ?
C2 C1 C12 C15 -24.2(4) . . . . ?
N2 C1 C12 C13 41.6(3) . . . . ?
C2 C1 C12 C13 -146.5(3) . . . . ?
N2 C1 C12 C14 -78.0(3) . . . . ?
C2 C1 C12 C14 93.9(3) . . . . ?
N5 C11 C16 C17 178.2(3) . . . . ?
C10 C11 C16 C17 -10.8(4) . . . . ?
N5 C11 C16 C18 -62.6(3) . . . . ?
C10 C11 C16 C18 108.4(3) . . . . ?
N5 C11 C16 C19 56.4(3) . . . . ?
C10 C11 C16 C19 -132.6(3) . . . . ?
C23 O1 C20 C21 -24(4) . . . . ?
O1 C20 C21 C22 28(3) . . . . ?
C20 C21 C22 C23 -21.8(18) . . . . ?
C20 O1 C23 C22 10(3) . . . . ?
C21 C22 C23 O1 8(2) . . . . ?
C23D O1D C20D C21D 23(7) . . . . ?
O1D C20D C21D C22D -16(6) . . . . ?
C20D C21D C22D C23D 3(4) . . . . ?
C20D O1D C23D C22D -22(6) . . . . ?
C21D C22D C23D O1D 12(4) . . . . ?
C27 O2 C24 C25 14.5(3) . . . . ?
O2 C24 C25 C26 -32.3(3) . . . . ?
C24 C25 C26 C27 36.9(3) . . . . ?
C24 O2 C27 C26 9.5(3) . . . . ?
C25 C26 C27 O2 -29.1(3) . . . . ?
C31 O3 C28 C29 17.6(19) . . . . ?
O3 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C31 -22(2) . . . . ?
C29 C30 C31 O3 31(2) . . . . ?
C28 O3 C31 C30 -32(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O1 0.89(3) 1.94(4) 2.82(3) 169(3) .
N2 H2N O1D 0.89(3) 1.94(6) 2.82(5) 173(3) .
N5 H5N O2 0.87(4) 1.89(4) 2.757(3) 174(3) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_14006
_audit_block_doi                 10.5517/ccdc.csd.cc1q63xy
_database_code_depnum_ccdc_archive 'CCDC 1584810'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT04253A 2018
_audit_update_record             
;
2017-11-09 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT027_14006               
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      20.72 Degree
RESPONSE: Poor crystal quality caused by solvent loss, no reflections past 0.92A.
;
_vrf_PLAT602_14006               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: 	Author Response: Poor crystal quality caused by solvent loss, no reflections past 0.92A.
;
_vrf_THETM01_14006               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: 	Author Response: Poor crystal quality caused by solvent loss, no reflections past 0.92A.
;
# Added during the CSD deposition process: Thursday 09 November 2017 03:12 PM
# end Validation Reply Form

_audit_creation_date             14-03-05
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mo_14006_0m in P2(1)2(1)2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   17.2926(10)
_cell_length_b                   23.7807(14)
_cell_length_c                   28.6217(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11770.1(12)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C123.25 H165.75 Co4.25 N21.25 O8.50 
# Dc =      1.32 Fooo =   4520.00 Mu =      6.54 M =   2331.53
# Found Formula = C111 H149 Co4 N25 O4 
# Dc =      1.20 FOOO =   4520.00 Mu =      6.13 M =   2133.31

_chemical_formula_sum            'C111 H149 Co4 N25 O4'
_chemical_formula_moiety         'C111 H149 Co4 N25 O4'
_chemical_compound_source        ?
_chemical_formula_weight         2133.31


_cell_measurement_reflns_used    9682
_cell_measurement_theta_min      2
_cell_measurement_theta_max      23
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.128
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_max          0.458

_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4520
_exptl_absorpt_coefficient_mu    0.613

# Sheldrick geometric approximatio 0.92 0.92 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            74359
_reflns_number_total             16043
_diffrn_reflns_av_R_equivalents  0.035
# Number of reflections without Friedels Law is 16043 
# Number of reflections with Friedels Law is 9287 
# Theoretical number of reflections is about 8474 


_diffrn_reflns_theta_min         1.113
_diffrn_reflns_theta_max         23.276
_diffrn_measured_fraction_theta_max 0.971

_diffrn_reflns_theta_full        20.716
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              26
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   1.70
_oxford_diffrn_Wilson_scale      473.23

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.69
_refine_diff_density_max         0.83


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         15946
_refine_ls_number_restraints     88
_refine_ls_number_parameters     1236
_oxford_refine_ls_R_factor_ref   0.0617
_refine_ls_wR_factor_ref         0.1433
_refine_ls_goodness_of_fit_ref   0.9725
_refine_ls_shift/su_max          0.0185755
_refine_ls_shift/su_mean         0.0010567


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        15946
_refine_ls_R_factor_all          0.0617
_refine_ls_wR_factor_all         0.1433

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13356
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_gt          0.1356

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration unk


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² +17.30P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.23848(4) 0.48027(3) 0.64851(3) 0.0257 1.0000 Uani . . . . . .
Co2 Co 0.42999(4) 0.44269(3) 0.67143(2) 0.0235 1.0000 Uani . . . . . .
Co3 Co 0.42304(4) 0.35371(3) 0.85554(2) 0.0207 1.0000 Uani . . . . . .
Co4 Co 0.56647(4) 0.42435(3) 0.91533(2) 0.0228 1.0000 Uani . . . . . .
O1 O 0.3954(7) 0.6084(5) 0.4398(5) 0.181(4) 1.0000 Uiso . . . . . .
O2 O 0.4732(3) 0.3110(2) 0.56423(18) 0.0634(14) 1.0000 Uiso . . . . . .
O3 O 0.3122(14) 0.3948(13) 0.3885(12) 0.223(9) 0.45(2) Uiso D . P 1 1 .
O4 O 0.5235(3) 0.18702(18) 0.86187(15) 0.0468(11) 1.0000 Uiso . . . . . .
O31 O 0.3179(14) 0.3760(9) 0.4231(10) 0.223(9) 0.55(2) Uiso D . P 1 2 .
N1 N 0.0742(3) 0.47712(19) 0.69853(17) 0.0358 1.0000 Uani . . . . . .
N2 N 0.1224(3) 0.48950(19) 0.66239(17) 0.0317 1.0000 Uani . . . . . .
N3 N 0.1982(3) 0.51746(19) 0.58709(16) 0.0301 1.0000 Uani . . . . . .
N4 N 0.3402(3) 0.49103(19) 0.60361(15) 0.0286 1.0000 Uani . . . . . .
N5 N 0.4180(3) 0.48311(19) 0.60794(14) 0.0291 1.0000 Uani . . . . . .
N6 N 0.2938(3) 0.53045(18) 0.69759(16) 0.0269 1.0000 Uani . . . . . .
N7 N 0.3625(3) 0.50423(19) 0.70613(15) 0.0268 1.0000 Uani . . . . . .
N8 N 0.5001(2) 0.46988(18) 0.72485(14) 0.0234 1.0000 Uani . . . . . .
N9 N 0.5361(3) 0.39213(19) 0.66458(15) 0.0281 1.0000 Uani . . . . . .
N10 N 0.5695(3) 0.3521(2) 0.63682(16) 0.0328 1.0000 Uani . . . . . .
N11 N 0.2718(2) 0.39521(17) 0.65559(15) 0.0248 1.0000 Uani . . . . . .
N12 N 0.3435(3) 0.38512(17) 0.67464(15) 0.0244 1.0000 Uani . . . . . .
N13 N 0.4561(2) 0.32573(18) 0.73773(14) 0.0228 1.0000 Uani . . . . . .
N14 N 0.5330(2) 0.35430(18) 0.83056(14) 0.0216 1.0000 Uani . . . . . .
N15 N 0.5940(2) 0.37166(18) 0.85789(15) 0.0246 1.0000 Uani . . . . . .
N16 N 0.3873(3) 0.22571(18) 0.81741(15) 0.0250 1.0000 Uani . . . . . .
N17 N 0.3746(2) 0.28111(17) 0.82157(15) 0.0230 1.0000 Uani . . . . . .
N18 N 0.3253(2) 0.38391(17) 0.82433(15) 0.0227 1.0000 Uani . . . . . .
N19 N 0.4231(3) 0.43952(16) 0.87412(14) 0.0223 1.0000 Uani . . . . . .
N20 N 0.4672(3) 0.47260(18) 0.90284(14) 0.0244 1.0000 Uani . . . . . .
N21 N 0.6831(3) 0.5252(2) 0.90006(16) 0.0346 1.0000 Uani . . . . . .
N22 N 0.6525(3) 0.48167(19) 0.92528(15) 0.0281 1.0000 Uani . . . . . .
N23 N 0.6006(3) 0.40749(18) 0.98427(15) 0.0269 1.0000 Uani . . . . . .
N24 N 0.4916(3) 0.35628(18) 0.94061(14) 0.0242 1.0000 Uani . . . . . .
N25 N 0.4258(3) 0.33085(17) 0.92501(14) 0.0257 1.0000 Uani . . . . . .
C1 C 0.0013(3) 0.4912(2) 0.6851(2) 0.0493 1.0000 Uani D . . . . .
C2 C 0.0030(3) 0.5139(3) 0.6406(2) 0.0426 1.0000 Uani . . . . . .
C3 C 0.0803(3) 0.5119(2) 0.6270(2) 0.0335 1.0000 Uani . . . . . .
C4 C 0.1221(3) 0.5282(2) 0.5849(2) 0.0356 1.0000 Uani . . . . . .
C5 C 0.0906(4) 0.5523(3) 0.5450(2) 0.0431 1.0000 Uani . . . . . .
C6 C 0.1398(4) 0.5630(3) 0.5073(2) 0.0468 1.0000 Uani . . . . . .
C7 C 0.2184(4) 0.5522(2) 0.5107(2) 0.0378 1.0000 Uani . . . . . .
C8 C 0.2462(4) 0.5285(2) 0.5519(2) 0.0324 1.0000 Uani . . . . . .
C9 C 0.3260(3) 0.5144(2) 0.5620(2) 0.0335 1.0000 Uani . . . . . .
C10 C 0.3962(4) 0.5238(3) 0.5388(2) 0.0378 1.0000 Uani . . . . . .
C11 C 0.4527(3) 0.5038(2) 0.56840(19) 0.0295 1.0000 Uani . . . . . .
C12 C -0.0644(2) 0.4796(2) 0.71817(18) 0.0719 1.0000 Uani D U . . . .
C13 C -0.0791(8) 0.5324(5) 0.7490(5) 0.0839 0.454(12) Uani D U P 1 3 .
C14 C -0.0436(6) 0.4293(6) 0.7496(5) 0.0812 0.454(12) Uani D U P 1 3 .
C15 C -0.1388(5) 0.4657(8) 0.6898(3) 0.0877 0.454(12) Uani D U P 1 3 .
C16 C 0.5392(4) 0.5035(3) 0.5602(2) 0.0383 1.0000 Uani . . . . . .
C17 C 0.5639(4) 0.4447(3) 0.5447(3) 0.0577 1.0000 Uani . . . . . .
C18 C 0.5605(5) 0.5453(3) 0.5221(2) 0.0634 1.0000 Uani . . . . . .
C19 C 0.5830(4) 0.5189(4) 0.6046(2) 0.0564 1.0000 Uani . . . . . .
C20 C 0.2856(3) 0.5738(2) 0.72873(19) 0.0286 1.0000 Uani . . . . . .
C21 C 0.3505(3) 0.5748(2) 0.7579(2) 0.0303 1.0000 Uani . . . . . .
C22 C 0.3959(3) 0.5298(2) 0.74257(18) 0.0242 1.0000 Uani . . . . . .
C23 C 0.4722(3) 0.5080(2) 0.75566(17) 0.0237 1.0000 Uani . . . . . .
C24 C 0.5150(3) 0.5226(2) 0.79485(18) 0.0262 1.0000 Uani . . . . . .
C25 C 0.5874(3) 0.5000(2) 0.80120(18) 0.0271 1.0000 Uani . . . . . .
C26 C 0.6169(3) 0.4620(2) 0.76851(19) 0.0281 1.0000 Uani . . . . . .
C27 C 0.5696(3) 0.4475(2) 0.73069(18) 0.0259 1.0000 Uani . . . . . .
C28 C 0.5905(3) 0.4066(2) 0.69448(18) 0.0271 1.0000 Uani . . . . . .
C29 C 0.6597(3) 0.3764(2) 0.68633(19) 0.0305 1.0000 Uani . . . . . .
C30 C 0.6447(3) 0.3425(2) 0.6492(2) 0.0343 1.0000 Uani . . . . . .
C31 C 0.2181(4) 0.6144(2) 0.7293(2) 0.0370 1.0000 Uani . . . . . .
C32 C 0.1885(4) 0.6266(3) 0.6807(2) 0.0512 1.0000 Uani . . . . . .
C33 C 0.1526(4) 0.5895(3) 0.7584(3) 0.0543 1.0000 Uani . . . . . .
C34 C 0.2435(4) 0.6698(3) 0.7512(3) 0.0514 1.0000 Uani . . . . . .
C35 C 0.6943(4) 0.3010(3) 0.6225(2) 0.0450 1.0000 Uani . . . . . .
C36 C 0.7083(6) 0.3205(4) 0.5737(3) 0.0986 1.0000 Uani . . . . . .
C37 C 0.6584(6) 0.2426(3) 0.6250(3) 0.0838 1.0000 Uani . . . . . .
C38 C 0.7743(5) 0.2973(4) 0.6480(4) 0.0915 1.0000 Uani . . . . . .
C39 C 0.2367(3) 0.3445(2) 0.64894(19) 0.0266 1.0000 Uani . . . . . .
C40 C 0.2836(3) 0.3026(2) 0.66559(19) 0.0292 1.0000 Uani . . . . . .
C41 C 0.3494(3) 0.3291(2) 0.68180(17) 0.0224 1.0000 Uani . . . . . .
C42 C 0.4178(3) 0.3008(2) 0.70219(17) 0.0238 1.0000 Uani . . . . . .
C43 C 0.4386(3) 0.2480(2) 0.68473(19) 0.0292 1.0000 Uani . . . . . .
C44 C 0.4999(3) 0.2197(2) 0.70517(18) 0.0292 1.0000 Uani . . . . . .
C45 C 0.5388(3) 0.2442(2) 0.74135(18) 0.0264 1.0000 Uani . . . . . .
C46 C 0.5168(3) 0.2978(2) 0.75662(17) 0.0218 1.0000 Uani . . . . . .
C47 C 0.5611(3) 0.3240(2) 0.79463(17) 0.0205 1.0000 Uani . . . . . .
C48 C 0.6419(3) 0.3202(2) 0.79935(19) 0.0294 1.0000 Uani . . . . . .
C49 C 0.6605(3) 0.3506(2) 0.83938(17) 0.0249 1.0000 Uani . . . . . .
C50 C 0.1578(4) 0.3365(2) 0.6259(2) 0.0369 1.0000 Uani . . . . . .
C51 C 0.1470(4) 0.3766(3) 0.5838(2) 0.0463 1.0000 Uani . . . . . .
C52 C 0.1519(4) 0.2775(3) 0.6073(3) 0.0467 1.0000 Uani . . . . . .
C53 C 0.0922(3) 0.3460(3) 0.6622(2) 0.0470 1.0000 Uani . . . . . .
C54 C 0.7411(3) 0.3570(2) 0.85952(19) 0.0311 1.0000 Uani . . . . . .
C55 C 0.7934(4) 0.3114(3) 0.8387(2) 0.0485 1.0000 Uani . . . . . .
C56 C 0.7752(3) 0.4143(3) 0.8473(2) 0.0417 1.0000 Uani . . . . . .
C57 C 0.7399(4) 0.3502(3) 0.9122(2) 0.0397 1.0000 Uani . . . . . .
C58 C 0.3313(3) 0.2000(2) 0.79261(19) 0.0271 1.0000 Uani . . . . . .
C59 C 0.2798(3) 0.2421(2) 0.77972(18) 0.0288 1.0000 Uani . . . . . .
C60 C 0.3082(3) 0.2911(2) 0.79832(18) 0.0269 1.0000 Uani . . . . . .
C61 C 0.2821(3) 0.3501(2) 0.79758(18) 0.0258 1.0000 Uani . . . . . .
C62 C 0.2197(3) 0.3699(2) 0.7731(2) 0.0334 1.0000 Uani . . . . . .
C63 C 0.2019(3) 0.4274(3) 0.7764(2) 0.0349 1.0000 Uani . . . . . .
C64 C 0.2452(3) 0.4615(2) 0.8043(2) 0.0333 1.0000 Uani . . . . . .
C65 C 0.3080(3) 0.4386(2) 0.82879(18) 0.0256 1.0000 Uani . . . . . .
C66 C 0.3614(3) 0.4683(2) 0.85935(19) 0.0242 1.0000 Uani . . . . . .
C67 C 0.3628(3) 0.5218(2) 0.87950(19) 0.0294 1.0000 Uani . . . . . .
C68 C 0.4302(3) 0.5224(2) 0.90644(17) 0.0259 1.0000 Uani . . . . . .
C69 C 0.3280(4) 0.1375(2) 0.78573(19) 0.0305 1.0000 Uani . . . . . .
C70 C 0.4087(4) 0.1118(2) 0.7905(2) 0.0391 1.0000 Uani . . . . . .
C71 C 0.2959(5) 0.1241(3) 0.7370(2) 0.0538 1.0000 Uani . . . . . .
C72 C 0.2763(4) 0.1114(3) 0.8233(2) 0.0466 1.0000 Uani . . . . . .
C73 C 0.4595(4) 0.5733(2) 0.93544(19) 0.0308 1.0000 Uani . . . . . .
C74 C 0.5054(5) 0.6110(3) 0.9037(2) 0.0621 1.0000 Uani . . . . . .
C75 C 0.3884(5) 0.6059(3) 0.9538(3) 0.0593 1.0000 Uani . . . . . .
C76 C 0.5071(4) 0.5552(3) 0.9771(2) 0.0467 1.0000 Uani . . . . . .
C77 C 0.7342(4) 0.5518(3) 0.9278(2) 0.0426 1.0000 Uani . . . . . .
C78 C 0.7376(4) 0.5260(3) 0.9724(2) 0.0404 1.0000 Uani . . . . . .
C79 C 0.6855(3) 0.4815(2) 0.96939(19) 0.0313 1.0000 Uani . . . . . .
C80 C 0.6577(3) 0.4398(2) 1.00184(19) 0.0277 1.0000 Uani . . . . . .
C81 C 0.6827(4) 0.4313(3) 1.0474(2) 0.0377 1.0000 Uani . . . . . .
C82 C 0.6503(4) 0.3890(3) 1.0736(2) 0.0442 1.0000 Uani . . . . . .
C83 C 0.5922(4) 0.3552(3) 1.05493(19) 0.0382 1.0000 Uani . . . . . .
C84 C 0.5674(4) 0.3662(2) 1.00897(17) 0.0295 1.0000 Uani . . . . . .
C85 C 0.5044(3) 0.3385(2) 0.98444(18) 0.0279 1.0000 Uani . . . . . .
C86 C 0.4465(4) 0.3019(2) 0.99774(19) 0.0339 1.0000 Uani . . . . . .
C87 C 0.3979(4) 0.2980(2) 0.96042(19) 0.0310 1.0000 Uani . . . . . .
C88 C 0.7766(5) 0.6024(3) 0.9089(3) 0.0554 1.0000 Uani . . . . . .
C89 C 0.7196(5) 0.6459(3) 0.8916(3) 0.0717 1.0000 Uani . . . . . .
C90 C 0.8271(6) 0.6293(4) 0.9483(3) 0.1058 1.0000 Uani . . . . . .
C91 C 0.8260(5) 0.5827(4) 0.8664(3) 0.0852 1.0000 Uani . . . . . .
C92 C 0.3216(4) 0.2655(3) 0.9567(2) 0.0435 1.0000 Uani . . . . . .
C93 C 0.2667(4) 0.2910(4) 0.9228(3) 0.0778 1.0000 Uani . . . . . .
C94 C 0.3399(6) 0.2053(4) 0.9430(4) 0.0919 1.0000 Uani . . . . . .
C95 C 0.2833(5) 0.2649(4) 1.0045(2) 0.0668 1.0000 Uani . . . . . .
C96 C 0.5035(13) 0.6499(10) 0.4166(8) 0.227(9) 1.0000 Uiso . . . . . .
C97 C 0.4777(13) 0.6117(9) 0.3792(8) 0.206(6) 1.0000 Uiso . . . . . .
C98 C 0.4023(13) 0.6017(9) 0.3903(8) 0.205(6) 1.0000 Uiso . . . . . .
C99 C 0.4421(13) 0.6594(9) 0.4507(7) 0.208(8) 1.0000 Uiso . . . . . .
C100 C 0.4015(5) 0.3374(4) 0.5573(3) 0.073(2) 1.0000 Uiso . . . . . .
C101 C 0.3544(8) 0.2983(6) 0.5278(5) 0.134(5) 1.0000 Uiso . . . . . .
C102 C 0.4175(9) 0.2627(6) 0.5047(5) 0.144(5) 1.0000 Uiso . . . . . .
C103 C 0.4911(6) 0.2766(5) 0.5246(4) 0.096(3) 1.0000 Uiso . . . . . .
C104 C 0.4244(13) 0.4383(9) 0.4082(7) 0.215(6) 1.0000 Uiso . . . . . .
C105 C 0.3782(13) 0.3550(8) 0.3915(8) 0.214(6) 1.0000 Uiso D . . . . .
C106 C 0.4458(14) 0.3847(10) 0.3877(8) 0.226(9) 1.0000 Uiso . . . . . .
C107 C 0.3434(13) 0.4352(8) 0.4221(9) 0.231(9) 1.0000 Uiso D . . . . .
C108 C 0.6368(7) 0.1563(5) 0.8970(4) 0.114(4) 1.0000 Uiso . . . . . .
C109 C 0.5802(5) 0.1434(4) 0.8594(3) 0.075(2) 1.0000 Uiso . . . . . .
C110 C 0.6060(5) 0.1956(4) 0.9250(3) 0.0815(19) 1.0000 Uiso . . . . . .
C111 C 0.5480(5) 0.2260(4) 0.8971(3) 0.0763(19) 1.0000 Uiso . . . . . .
C131 C -0.0463(6) 0.5061(6) 0.7664(3) 0.0873 0.546(12) Uani D U P 1 4 .
C141 C -0.0746(7) 0.4150(3) 0.7238(5) 0.0745 0.546(12) Uani D . P 1 4 .
C151 C -0.1398(4) 0.5054(6) 0.6985(4) 0.0929 0.546(12) Uani D U P 1 4 .
H21 H -0.0395 0.5272 0.6227 0.0504 1.0000 Uiso R . . . . .
H51 H 0.0369 0.5605 0.5432 0.0520 1.0000 Uiso R . . . . .
H61 H 0.1197 0.5783 0.4791 0.0609 1.0000 Uiso R . . . . .
H71 H 0.2527 0.5601 0.4856 0.0473 1.0000 Uiso R . . . . .
H101 H 0.4033 0.5406 0.5090 0.0464 1.0000 Uiso R . . . . .
H131 H -0.1207 0.5250 0.7699 0.0954 0.454(12) Uiso R . P 1 3 .
H132 H -0.0329 0.5378 0.7664 0.0954 0.454(12) Uiso R . P 1 3 .
H133 H -0.0901 0.5653 0.7315 0.0954 0.454(12) Uiso R . P 1 3 .
H141 H -0.0852 0.4221 0.7704 0.1419 0.454(12) Uiso R . P 1 3 .
H142 H 0.0026 0.4346 0.7670 0.1419 0.454(12) Uiso R . P 1 3 .
H143 H -0.0374 0.3983 0.7291 0.1419 0.454(12) Uiso R . P 1 3 .
H151 H -0.1803 0.4584 0.7107 0.0930 0.454(12) Uiso R . P 1 3 .
H152 H -0.1498 0.4986 0.6722 0.0930 0.454(12) Uiso R . P 1 3 .
H153 H -0.1327 0.4347 0.6692 0.0930 0.454(12) Uiso R . P 1 3 .
H171 H 0.6181 0.4442 0.5394 0.0758 1.0000 Uiso R . . . . .
H172 H 0.5512 0.4187 0.5686 0.0758 1.0000 Uiso R . . . . .
H173 H 0.5377 0.4347 0.5167 0.0758 1.0000 Uiso R . . . . .
H181 H 0.6148 0.5453 0.5173 0.0760 1.0000 Uiso R . . . . .
H182 H 0.5441 0.5818 0.5313 0.0760 1.0000 Uiso R . . . . .
H183 H 0.5352 0.5350 0.4939 0.0760 1.0000 Uiso R . . . . .
H191 H 0.6371 0.5191 0.5988 0.0699 1.0000 Uiso R . . . . .
H192 H 0.5672 0.5551 0.6148 0.0699 1.0000 Uiso R . . . . .
H193 H 0.5715 0.4920 0.6281 0.0699 1.0000 Uiso R . . . . .
H211 H 0.3616 0.6003 0.7825 0.0374 1.0000 Uiso R . . . . .
H241 H 0.4941 0.5478 0.8173 0.0319 1.0000 Uiso R . . . . .
H251 H 0.6174 0.5105 0.8276 0.0354 1.0000 Uiso R . . . . .
H261 H 0.6674 0.4466 0.7715 0.0351 1.0000 Uiso R . . . . .
H291 H 0.7067 0.3792 0.7033 0.0384 1.0000 Uiso R . . . . .
H321 H 0.1466 0.6523 0.6827 0.0650 1.0000 Uiso R . . . . .
H322 H 0.2286 0.6426 0.6623 0.0650 1.0000 Uiso R . . . . .
H323 H 0.1713 0.5927 0.6667 0.0650 1.0000 Uiso R . . . . .
H331 H 0.1099 0.6146 0.7587 0.0680 1.0000 Uiso R . . . . .
H332 H 0.1701 0.5835 0.7895 0.0680 1.0000 Uiso R . . . . .
H333 H 0.1372 0.5547 0.7451 0.0680 1.0000 Uiso R . . . . .
H341 H 0.2011 0.6952 0.7510 0.0655 1.0000 Uiso R . . . . .
H342 H 0.2598 0.6636 0.7825 0.0655 1.0000 Uiso R . . . . .
H343 H 0.2850 0.6853 0.7337 0.0655 1.0000 Uiso R . . . . .
H361 H 0.7391 0.2943 0.5569 0.1337 1.0000 Uiso R . . . . .
H362 H 0.7347 0.3555 0.5756 0.1337 1.0000 Uiso R . . . . .
H363 H 0.6604 0.3256 0.5580 0.1337 1.0000 Uiso R . . . . .
H371 H 0.6897 0.2166 0.6084 0.0984 1.0000 Uiso R . . . . .
H372 H 0.6549 0.2315 0.6568 0.0984 1.0000 Uiso R . . . . .
H373 H 0.6082 0.2435 0.6117 0.0984 1.0000 Uiso R . . . . .
H381 H 0.8065 0.2710 0.6323 0.1148 1.0000 Uiso R . . . . .
H382 H 0.7660 0.2851 0.6792 0.1148 1.0000 Uiso R . . . . .
H383 H 0.7987 0.3331 0.6483 0.1148 1.0000 Uiso R . . . . .
H401 H 0.2730 0.2634 0.6661 0.0358 1.0000 Uiso R . . . . .
H431 H 0.4107 0.2320 0.6595 0.0373 1.0000 Uiso R . . . . .
H441 H 0.5147 0.1836 0.6942 0.0370 1.0000 Uiso R . . . . .
H451 H 0.5804 0.2253 0.7563 0.0312 1.0000 Uiso R . . . . .
H481 H 0.6769 0.3014 0.7791 0.0376 1.0000 Uiso R . . . . .
H511 H 0.0974 0.3712 0.5702 0.0565 1.0000 Uiso R . . . . .
H512 H 0.1522 0.4146 0.5936 0.0565 1.0000 Uiso R . . . . .
H513 H 0.1858 0.3682 0.5614 0.0565 1.0000 Uiso R . . . . .
H521 H 0.1027 0.2721 0.5933 0.0673 1.0000 Uiso R . . . . .
H522 H 0.1583 0.2514 0.6321 0.0673 1.0000 Uiso R . . . . .
H523 H 0.1912 0.2717 0.5846 0.0673 1.0000 Uiso R . . . . .
H531 H 0.0435 0.3408 0.6474 0.0621 1.0000 Uiso R . . . . .
H532 H 0.0953 0.3831 0.6743 0.0621 1.0000 Uiso R . . . . .
H533 H 0.0975 0.3197 0.6870 0.0621 1.0000 Uiso R . . . . .
H551 H 0.8441 0.3149 0.8511 0.0623 1.0000 Uiso R . . . . .
H552 H 0.7730 0.2755 0.8465 0.0623 1.0000 Uiso R . . . . .
H553 H 0.7951 0.3154 0.8057 0.0623 1.0000 Uiso R . . . . .
H561 H 0.8255 0.4174 0.8603 0.0499 1.0000 Uiso R . . . . .
H562 H 0.7430 0.4430 0.8597 0.0499 1.0000 Uiso R . . . . .
H563 H 0.7781 0.4181 0.8143 0.0499 1.0000 Uiso R . . . . .
H571 H 0.7907 0.3544 0.9244 0.0468 1.0000 Uiso R . . . . .
H572 H 0.7070 0.3778 0.9255 0.0468 1.0000 Uiso R . . . . .
H573 H 0.7209 0.3138 0.9195 0.0468 1.0000 Uiso R . . . . .
H591 H 0.2337 0.2375 0.7620 0.0376 1.0000 Uiso R . . . . .
H621 H 0.1887 0.3452 0.7549 0.0437 1.0000 Uiso R . . . . .
H631 H 0.1598 0.4426 0.7592 0.0409 1.0000 Uiso R . . . . .
H641 H 0.2332 0.5003 0.8073 0.0415 1.0000 Uiso R . . . . .
H671 H 0.3258 0.5511 0.8764 0.0384 1.0000 Uiso R . . . . .
H701 H 0.4053 0.0722 0.7863 0.0465 1.0000 Uiso R . . . . .
H702 H 0.4288 0.1196 0.8207 0.0465 1.0000 Uiso R . . . . .
H703 H 0.4421 0.1272 0.7675 0.0465 1.0000 Uiso R . . . . .
H711 H 0.2938 0.0846 0.7327 0.0704 1.0000 Uiso R . . . . .
H712 H 0.2453 0.1394 0.7341 0.0704 1.0000 Uiso R . . . . .
H713 H 0.3285 0.1403 0.7139 0.0704 1.0000 Uiso R . . . . .
H721 H 0.2746 0.0718 0.8191 0.0608 1.0000 Uiso R . . . . .
H722 H 0.2965 0.1198 0.8534 0.0608 1.0000 Uiso R . . . . .
H723 H 0.2256 0.1264 0.8206 0.0608 1.0000 Uiso R . . . . .
H741 H 0.5240 0.6423 0.9209 0.0745 1.0000 Uiso R . . . . .
H742 H 0.5478 0.5910 0.8907 0.0745 1.0000 Uiso R . . . . .
H743 H 0.4725 0.6237 0.8793 0.0745 1.0000 Uiso R . . . . .
H751 H 0.4050 0.6373 0.9717 0.0725 1.0000 Uiso R . . . . .
H752 H 0.3586 0.5815 0.9730 0.0725 1.0000 Uiso R . . . . .
H753 H 0.3579 0.6185 0.9283 0.0725 1.0000 Uiso R . . . . .
H761 H 0.5241 0.5874 0.9938 0.0556 1.0000 Uiso R . . . . .
H762 H 0.4770 0.5320 0.9971 0.0556 1.0000 Uiso R . . . . .
H763 H 0.5506 0.5347 0.9662 0.0556 1.0000 Uiso R . . . . .
H781 H 0.7689 0.5367 0.9981 0.0504 1.0000 Uiso R . . . . .
H811 H 0.7232 0.4541 1.0594 0.0462 1.0000 Uiso R . . . . .
H821 H 0.6670 0.3835 1.1048 0.0550 1.0000 Uiso R . . . . .
H831 H 0.5700 0.3253 1.0723 0.0493 1.0000 Uiso R . . . . .
H861 H 0.4412 0.2837 1.0271 0.0450 1.0000 Uiso R . . . . .
H891 H 0.7453 0.6782 0.8798 0.0932 1.0000 Uiso R . . . . .
H892 H 0.6890 0.6562 0.9178 0.0932 1.0000 Uiso R . . . . .
H893 H 0.6874 0.6305 0.8680 0.0932 1.0000 Uiso R . . . . .
H901 H 0.8536 0.6612 0.9364 0.1286 1.0000 Uiso R . . . . .
H902 H 0.7947 0.6404 0.9735 0.1286 1.0000 Uiso R . . . . .
H903 H 0.8636 0.6024 0.9591 0.1286 1.0000 Uiso R . . . . .
H911 H 0.8537 0.6137 0.8538 0.1007 1.0000 Uiso R . . . . .
H912 H 0.8616 0.5550 0.8770 0.1007 1.0000 Uiso R . . . . .
H913 H 0.7937 0.5670 0.8430 0.1007 1.0000 Uiso R . . . . .
H931 H 0.2205 0.2696 0.9211 0.0991 1.0000 Uiso R . . . . .
H932 H 0.2550 0.3279 0.9334 0.0991 1.0000 Uiso R . . . . .
H933 H 0.2899 0.2930 0.8927 0.0991 1.0000 Uiso R . . . . .
H941 H 0.2933 0.1843 0.9406 0.1271 1.0000 Uiso R . . . . .
H942 H 0.3719 0.1892 0.9665 0.1271 1.0000 Uiso R . . . . .
H943 H 0.3663 0.2045 0.9139 0.1271 1.0000 Uiso R . . . . .
H951 H 0.2362 0.2444 1.0032 0.0867 1.0000 Uiso R . . . . .
H952 H 0.3170 0.2478 1.0265 0.0867 1.0000 Uiso R . . . . .
H953 H 0.2730 0.3025 1.0138 0.0867 1.0000 Uiso R . . . . .
H961 H 0.5171 0.6841 0.4016 0.2804 1.0000 Uiso R . . . . .
H962 H 0.5464 0.6364 0.4340 0.2804 1.0000 Uiso R . . . . .
H1001 H 0.3774 0.3445 0.5865 0.0933 1.0000 Uiso R . . . . .
H1002 H 0.4076 0.3718 0.5408 0.0933 1.0000 Uiso R . . . . .
H1011 H 0.3239 0.2748 0.5473 0.1454 1.0000 Uiso R . . . . .
H1012 H 0.3219 0.3166 0.5057 0.1454 1.0000 Uiso R . . . . .
H1021 H 0.4073 0.2237 0.5084 0.1664 1.0000 Uiso R . . . . .
H1022 H 0.4174 0.2719 0.4724 0.1664 1.0000 Uiso R . . . . .
H1031 H 0.5172 0.2434 0.5344 0.1145 1.0000 Uiso R . . . . .
H1032 H 0.5225 0.2965 0.5031 0.1145 1.0000 Uiso R . . . . .
H1041 H 0.4565 0.4490 0.4337 0.2581 1.0000 Uiso R . . . . .
H1042 H 0.4276 0.4659 0.3843 0.2581 1.0000 Uiso R . . . . .
H1061 H 0.4857 0.3690 0.4064 0.2461 1.0000 Uiso R . . . . .
H1062 H 0.4631 0.3875 0.3563 0.2461 1.0000 Uiso R . . . . .
H1091 H 0.5557 0.1082 0.8649 0.0938 1.0000 Uiso R . . . . .
H1092 H 0.6051 0.1426 0.8298 0.0938 1.0000 Uiso R . . . . .
H1311 H -0.0879 0.4988 0.7872 0.1043 0.546(12) Uiso R . P 1 4 .
H1312 H -0.0390 0.5456 0.7637 0.1043 0.546(12) Uiso R . P 1 4 .
H1313 H -0.0004 0.4893 0.7782 0.1043 0.546(12) Uiso R . P 1 4 .
H1411 H -0.1162 0.4078 0.7447 0.0868 0.546(12) Uiso R . P 1 4 .
H1412 H -0.0288 0.3982 0.7356 0.0868 0.546(12) Uiso R . P 1 4 .
H1413 H -0.0864 0.3996 0.6941 0.0868 0.546(12) Uiso R . P 1 4 .
H1511 H -0.1813 0.4980 0.7194 0.1197 0.546(12) Uiso R . P 1 4 .
H1512 H -0.1326 0.5448 0.6957 0.1197 0.546(12) Uiso R . P 1 4 .
H1513 H -0.1516 0.4900 0.6687 0.1197 0.546(12) Uiso R . P 1 4 .
H1081 H 0.6475 0.1234 0.9147 0.1324 1.0000 Uiso R . . . . .
H1082 H 0.6836 0.1703 0.8839 0.1324 1.0000 Uiso R . . . . .
H981 H 0.3723 0.6264 0.3716 0.2392 1.0000 Uiso R . . . . .
H982 H 0.3889 0.5639 0.3834 0.2392 1.0000 Uiso R . . . . .
H971 H 0.4864 0.6259 0.3486 0.2388 1.0000 Uiso R . . . . .
H972 H 0.5063 0.5779 0.3833 0.2388 1.0000 Uiso R . . . . .
H1071 H 0.3376 0.4521 0.4520 0.2964 1.0000 Uiso R . . . . .
H1072 H 0.3106 0.4537 0.4003 0.2964 1.0000 Uiso R . . . . .
H1051 H 0.3927 0.3182 0.4008 0.2001 1.0000 Uiso R . . . . .
H1052 H 0.3551 0.3536 0.3614 0.2001 1.0000 Uiso R . . . . .
H102 H 0.546(4) 0.339(3) 0.616(2) 0.0392 1.0000 Uiso . . . . . .
H161 H 0.435(4) 0.211(2) 0.8326(19) 0.0313 1.0000 Uiso . . . . . .
H1111 H 0.5055 0.2367 0.9161 0.0855 1.0000 Uiso R . . . . .
H1112 H 0.5700 0.2585 0.8831 0.0855 1.0000 Uiso R . . . . .
H1101 H 0.6452 0.2208 0.9351 0.0978 1.0000 Uiso R . . . . .
H1102 H 0.5826 0.1786 0.9515 0.0978 1.0000 Uiso R . . . . .
H991 H 0.4610 0.6592 0.4819 0.2463 1.0000 Uiso R . . . . .
H992 H 0.4145 0.6933 0.4452 0.2463 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.049586(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N2 . 2.059(5) yes
Co1 . N3 . 2.087(4) yes
Co1 . N4 . 2.194(5) yes
Co1 . N6 . 2.077(5) yes
Co1 . N11 . 2.113(4) yes
Co2 . N5 . 2.066(4) yes
Co2 . N7 . 2.119(5) yes
Co2 . N8 . 2.056(4) yes
Co2 . N9 . 2.203(5) yes
Co2 . N12 . 2.029(4) yes
Co3 . N14 . 2.032(4) yes
Co3 . N17 . 2.151(4) yes
Co3 . N18 . 2.043(4) yes
Co3 . N19 . 2.109(4) yes
Co3 . N25 . 2.062(4) yes
Co4 . N15 . 2.121(4) yes
Co4 . N20 . 2.096(5) yes
Co4 . N22 . 2.037(5) yes
Co4 . N23 . 2.098(4) yes
Co4 . N24 . 2.196(4) yes
O1 . C98 . 1.429(19) yes
O1 . C99 . 1.49(2) yes
O2 . C100 . 1.404(9) yes
O2 . C103 . 1.432(11) yes
O3 . C105 . 1.483(6) yes
O3 . C107 . 1.462(4) yes
O4 . C109 . 1.430(9) yes
O4 . C111 . 1.433(9) yes
O31 . C105 . 1.469(6) yes
O31 . C107 . 1.477(6) yes
N1 . N2 . 1.360(7) yes
N1 . C1 . 1.359(7) yes
N2 . C3 . 1.356(7) yes
N3 . C4 . 1.342(7) yes
N3 . C8 . 1.331(7) yes
N4 . N5 . 1.364(7) yes
N4 . C9 . 1.335(7) yes
N5 . C11 . 1.372(7) yes
N6 . N7 . 1.363(6) yes
N6 . C20 . 1.370(7) yes
N7 . C22 . 1.338(7) yes
N8 . C23 . 1.354(7) yes
N8 . C27 . 1.325(7) yes
N9 . N10 . 1.367(6) yes
N9 . C28 . 1.317(7) yes
N10 . C30 . 1.367(8) yes
N10 . H102 . 0.78(6) no
N11 . N12 . 1.376(6) yes
N11 . C39 . 1.364(7) yes
N12 . C41 . 1.351(6) yes
N13 . C42 . 1.350(7) yes
N13 . C46 . 1.355(7) yes
N14 . N15 . 1.376(6) yes
N14 . C47 . 1.346(6) yes
N15 . C49 . 1.362(7) yes
N16 . N17 . 1.341(6) yes
N16 . C58 . 1.347(7) yes
N16 . H161 . 0.99(6) no
N17 . C60 . 1.349(7) yes
N18 . C61 . 1.338(7) yes
N18 . C65 . 1.340(7) yes
N19 . N20 . 1.370(6) yes
N19 . C66 . 1.337(7) yes
N20 . C68 . 1.349(7) yes
N21 . N22 . 1.369(6) yes
N21 . C77 . 1.347(8) yes
N22 . C79 . 1.385(7) yes
N23 . C80 . 1.349(7) yes
N23 . C84 . 1.339(7) yes
N24 . N25 . 1.364(6) yes
N24 . C85 . 1.343(7) yes
N25 . C87 . 1.367(7) yes
C1 . C2 . 1.383(8) yes
C1 . C12 . 1.505(4) yes
C2 . C3 . 1.393(8) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.457(9) yes
C4 . C5 . 1.390(8) yes
C5 . C6 . 1.397(10) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.387(9) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.391(8) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.451(8) yes
C9 . C10 . 1.402(8) yes
C10 . C11 . 1.378(8) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.514(8) yes
C12 . C13 . 1.556(7) yes
C12 . C14 . 1.540(7) yes
C12 . C15 . 1.558(7) yes
C12 . C131 . 1.550(7) yes
C12 . C141 . 1.555(6) yes
C12 . C151 . 1.547(7) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.528(9) yes
C16 . C18 . 1.521(9) yes
C16 . C19 . 1.524(9) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.399(8) yes
C20 . C31 . 1.515(8) yes
C21 . C22 . 1.397(8) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.465(8) yes
C23 . C24 . 1.388(7) yes
C24 . C25 . 1.375(8) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.397(8) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.400(8) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.466(8) yes
C28 . C29 . 1.416(8) yes
C29 . C30 . 1.358(8) yes
C29 . H291 . 0.950 no
C30 . C35 . 1.515(9) yes
C31 . C32 . 1.510(9) yes
C31 . C33 . 1.524(9) yes
C31 . C34 . 1.524(8) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.491(10) yes
C35 . C37 . 1.522(11) yes
C35 . C38 . 1.567(11) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.370(8) yes
C39 . C50 . 1.527(8) yes
C40 . C41 . 1.383(8) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.481(8) yes
C42 . C43 . 1.399(7) yes
C43 . C44 . 1.385(8) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.365(8) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.401(8) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.470(7) yes
C47 . C48 . 1.406(8) yes
C48 . C49 . 1.392(8) yes
C48 . H481 . 0.950 no
C49 . C54 . 1.516(8) yes
C50 . C51 . 1.548(8) yes
C50 . C52 . 1.505(8) yes
C50 . C53 . 1.555(9) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . C55 . 1.532(8) yes
C54 . C56 . 1.525(8) yes
C54 . C57 . 1.516(8) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . C59 . 1.390(8) yes
C58 . C69 . 1.500(8) yes
C59 . C60 . 1.372(8) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.472(8) yes
C61 . C62 . 1.372(8) yes
C62 . C63 . 1.403(9) yes
C62 . H621 . 0.950 no
C63 . C64 . 1.365(8) yes
C63 . H631 . 0.950 no
C64 . C65 . 1.402(8) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.455(8) yes
C66 . C67 . 1.395(8) yes
C67 . C68 . 1.398(8) yes
C67 . H671 . 0.950 no
C68 . C73 . 1.552(8) yes
C69 . C70 . 1.531(8) yes
C69 . C71 . 1.536(8) yes
C69 . C72 . 1.530(8) yes
C70 . H701 . 0.950 no
C70 . H702 . 0.950 no
C70 . H703 . 0.950 no
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C71 . H713 . 0.950 no
C72 . H721 . 0.950 no
C72 . H722 . 0.950 no
C72 . H723 . 0.950 no
C73 . C74 . 1.503(9) yes
C73 . C75 . 1.546(9) yes
C73 . C76 . 1.510(8) yes
C74 . H741 . 0.950 no
C74 . H742 . 0.950 no
C74 . H743 . 0.950 no
C75 . H751 . 0.950 no
C75 . H752 . 0.950 no
C75 . H753 . 0.950 no
C76 . H761 . 0.950 no
C76 . H762 . 0.950 no
C76 . H763 . 0.950 no
C77 . C78 . 1.416(9) yes
C77 . C88 . 1.508(9) yes
C78 . C79 . 1.392(8) yes
C78 . H781 . 0.950 no
C79 . C80 . 1.441(8) yes
C80 . C81 . 1.388(8) yes
C81 . C82 . 1.374(9) yes
C81 . H811 . 0.950 no
C82 . C83 . 1.392(9) yes
C82 . H821 . 0.950 no
C83 . C84 . 1.409(8) yes
C83 . H831 . 0.950 no
C84 . C85 . 1.454(8) yes
C85 . C86 . 1.381(8) yes
C86 . C87 . 1.362(8) yes
C86 . H861 . 0.950 no
C87 . C92 . 1.533(9) yes
C88 . C89 . 1.512(11) yes
C88 . C90 . 1.563(9) yes
C88 . C91 . 1.559(12) yes
C89 . H891 . 0.950 no
C89 . H892 . 0.950 no
C89 . H893 . 0.950 no
C90 . H901 . 0.950 no
C90 . H902 . 0.950 no
C90 . H903 . 0.950 no
C91 . H911 . 0.950 no
C91 . H912 . 0.950 no
C91 . H913 . 0.950 no
C92 . C93 . 1.486(10) yes
C92 . C94 . 1.519(11) yes
C92 . C95 . 1.520(9) yes
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C93 . H933 . 0.950 no
C94 . H941 . 0.950 no
C94 . H942 . 0.950 no
C94 . H943 . 0.950 no
C95 . H951 . 0.950 no
C95 . H952 . 0.950 no
C95 . H953 . 0.950 no
C96 . C97 . 1.47(2) yes
C96 . C99 . 1.46(2) yes
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C97 . C98 . 1.36(2) yes
C97 . H971 . 0.950 no
C97 . H972 . 0.950 no
C98 . H981 . 0.950 no
C98 . H982 . 0.950 no
C99 . H991 . 0.950 no
C99 . H992 . 0.950 no
C100 . C101 . 1.498(15) yes
C100 . H1001 . 0.950 no
C100 . H1002 . 0.950 no
C101 . C102 . 1.531(18) yes
C101 . H1011 . 0.950 no
C101 . H1012 . 0.950 no
C102 . C103 . 1.433(16) yes
C102 . H1021 . 0.950 no
C102 . H1022 . 0.950 no
C103 . H1031 . 0.950 no
C103 . H1032 . 0.950 no
C104 . C106 . 1.45(2) yes
C104 . C107 . 1.46(2) yes
C104 . H1041 . 0.950 no
C104 . H1042 . 0.950 no
C105 . C106 . 1.37(2) yes
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C105 . C106 . 1.37(2) yes
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C106 . H1061 . 0.950 no
C106 . H1062 . 0.950 no
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C107 . H1071 . 0.950 no
C107 . H1072 . 0.950 no
C108 . C109 . 1.486(13) yes
C108 . C110 . 1.342(13) yes
C108 . H1081 . 0.950 no
C108 . H1082 . 0.950 no
C109 . H1091 . 0.950 no
C109 . H1092 . 0.950 no
C110 . C111 . 1.474(12) yes
C110 . H1101 . 0.950 no
C110 . H1102 . 0.950 no
C111 . H1111 . 0.950 no
C111 . H1112 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Co1 . N3 . 78.00(18) yes
N2 . Co1 . N4 . 151.99(18) yes
N3 . Co1 . N4 . 74.01(18) yes
N2 . Co1 . N6 . 104.93(18) yes
N3 . Co1 . N6 . 118.68(17) yes
N4 . Co1 . N6 . 87.70(17) yes
N2 . Co1 . N11 . 110.45(18) yes
N3 . Co1 . N11 . 125.25(18) yes
N4 . Co1 . N11 . 87.09(17) yes
N6 . Co1 . N11 . 111.08(16) yes
N5 . Co2 . N7 . 92.05(17) yes
N5 . Co2 . N8 . 124.52(17) yes
N7 . Co2 . N8 . 76.05(17) yes
N5 . Co2 . N9 . 105.02(17) yes
N7 . Co2 . N9 . 151.35(17) yes
N8 . Co2 . N9 . 75.32(17) yes
N5 . Co2 . N12 . 106.26(18) yes
N7 . Co2 . N12 . 92.23(17) yes
N8 . Co2 . N12 . 127.81(17) yes
N9 . Co2 . N12 . 104.46(17) yes
N14 . Co3 . N17 . 102.17(16) yes
N14 . Co3 . N18 . 128.19(17) yes
N17 . Co3 . N18 . 76.26(17) yes
N14 . Co3 . N19 . 94.66(17) yes
N17 . Co3 . N19 . 152.99(17) yes
N18 . Co3 . N19 . 76.73(17) yes
N14 . Co3 . N25 . 108.63(18) yes
N17 . Co3 . N25 . 103.50(17) yes
N18 . Co3 . N25 . 122.26(18) yes
N19 . Co3 . N25 . 90.69(16) yes
N15 . Co4 . N20 . 112.02(16) yes
N15 . Co4 . N22 . 109.87(17) yes
N20 . Co4 . N22 . 104.80(17) yes
N15 . Co4 . N23 . 123.57(17) yes
N20 . Co4 . N23 . 119.69(17) yes
N22 . Co4 . N23 . 77.95(17) yes
N15 . Co4 . N24 . 87.26(16) yes
N20 . Co4 . N24 . 88.67(17) yes
N22 . Co4 . N24 . 151.37(16) yes
N23 . Co4 . N24 . 73.44(17) yes
C98 . O1 . C99 . 104.7(15) yes
C100 . O2 . C103 . 109.6(7) yes
C105 . O3 . C107 . 95.68(7) yes
C109 . O4 . C111 . 107.6(6) yes
C105 . O31 . C107 . 95.65(7) yes
N2 . N1 . C1 . 107.4(4) yes
Co1 . N2 . N1 . 136.1(4) yes
Co1 . N2 . C3 . 114.9(4) yes
N1 . N2 . C3 . 108.9(4) yes
Co1 . N3 . C4 . 116.6(4) yes
Co1 . N3 . C8 . 120.9(4) yes
C4 . N3 . C8 . 122.5(5) yes
Co1 . N4 . N5 . 136.2(3) yes
Co1 . N4 . C9 . 115.0(4) yes
N5 . N4 . C9 . 108.6(5) yes
Co2 . N5 . N4 . 104.1(3) yes
Co2 . N5 . C11 . 148.1(4) yes
N4 . N5 . C11 . 107.9(4) yes
Co1 . N6 . N7 . 105.1(3) yes
Co1 . N6 . C20 . 145.5(4) yes
N7 . N6 . C20 . 108.5(4) yes
Co2 . N7 . N6 . 135.4(3) yes
Co2 . N7 . C22 . 116.2(4) yes
N6 . N7 . C22 . 107.9(4) yes
Co2 . N8 . C23 . 119.0(3) yes
Co2 . N8 . C27 . 120.1(4) yes
C23 . N8 . C27 . 120.7(5) yes
Co2 . N9 . N10 . 141.6(4) yes
Co2 . N9 . C28 . 113.2(3) yes
N10 . N9 . C28 . 104.9(5) yes
N9 . N10 . C30 . 111.6(5) yes
N9 . N10 . H102 . 120(5) no
C30 . N10 . H102 . 129(5) no
Co1 . N11 . N12 . 116.8(3) yes
Co1 . N11 . C39 . 135.4(3) yes
N12 . N11 . C39 . 107.6(4) yes
Co2 . N12 . N11 . 121.9(3) yes
Co2 . N12 . C41 . 128.0(4) yes
N11 . N12 . C41 . 107.5(4) yes
C42 . N13 . C46 . 117.7(4) yes
Co3 . N14 . N15 . 121.3(3) yes
Co3 . N14 . C47 . 127.1(4) yes
N15 . N14 . C47 . 108.5(4) yes
Co4 . N15 . N14 . 116.5(3) yes
Co4 . N15 . C49 . 135.1(3) yes
N14 . N15 . C49 . 108.4(4) yes
N17 . N16 . C58 . 112.0(5) yes
N17 . N16 . H161 . 116(3) no
C58 . N16 . H161 . 132(3) no
Co3 . N17 . N16 . 139.9(4) yes
Co3 . N17 . C60 . 114.4(3) yes
N16 . N17 . C60 . 105.6(4) yes
Co3 . N18 . C61 . 120.0(3) yes
Co3 . N18 . C65 . 118.9(4) yes
C61 . N18 . C65 . 120.9(5) yes
Co3 . N19 . N20 . 135.0(3) yes
Co3 . N19 . C66 . 114.6(3) yes
N20 . N19 . C66 . 109.8(4) yes
Co4 . N20 . N19 . 104.1(3) yes
Co4 . N20 . C68 . 148.8(4) yes
N19 . N20 . C68 . 106.6(4) yes
N22 . N21 . C77 . 107.4(4) yes
Co4 . N22 . N21 . 135.6(3) yes
Co4 . N22 . C79 . 115.2(4) yes
N21 . N22 . C79 . 108.9(4) yes
Co4 . N23 . C80 . 116.6(4) yes
Co4 . N23 . C84 . 121.1(4) yes
C80 . N23 . C84 . 122.3(5) yes
Co4 . N24 . N25 . 135.3(3) yes
Co4 . N24 . C85 . 116.3(4) yes
N25 . N24 . C85 . 107.7(4) yes
Co3 . N25 . N24 . 102.6(3) yes
Co3 . N25 . C87 . 149.0(4) yes
N24 . N25 . C87 . 107.8(4) yes
N1 . C1 . C2 . 109.7(5) yes
N1 . C1 . C12 . 118.4(4) yes
C2 . C1 . C12 . 131.8(5) yes
C1 . C2 . C3 . 105.3(5) yes
C1 . C2 . H21 . 127.5 no
C3 . C2 . H21 . 127.2 no
C2 . C3 . N2 . 108.6(5) yes
C2 . C3 . C4 . 134.3(5) yes
N2 . C3 . C4 . 117.1(5) yes
C3 . C4 . N3 . 113.4(5) yes
C3 . C4 . C5 . 126.5(6) yes
N3 . C4 . C5 . 120.1(6) yes
C4 . C5 . C6 . 118.1(6) yes
C4 . C5 . H51 . 120.8 no
C6 . C5 . H51 . 121.1 no
C5 . C6 . C7 . 120.6(6) yes
C5 . C6 . H61 . 120.1 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 118.2(6) yes
C6 . C7 . H71 . 121.4 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . N3 . 120.4(6) yes
C7 . C8 . C9 . 126.3(6) yes
N3 . C8 . C9 . 113.3(5) yes
C8 . C9 . N4 . 116.7(5) yes
C8 . C9 . C10 . 133.8(5) yes
N4 . C9 . C10 . 109.3(5) yes
C9 . C10 . C11 . 105.5(5) yes
C9 . C10 . H101 . 127.3 no
C11 . C10 . H101 . 127.2 no
C10 . C11 . N5 . 108.7(5) yes
C10 . C11 . C16 . 127.4(5) yes
N5 . C11 . C16 . 123.9(5) yes
C1 . C12 . C13 . 109.47(6) yes
C1 . C12 . C14 . 109.55(6) yes
C13 . C12 . C14 . 109.45(6) yes
C1 . C12 . C15 . 109.51(6) yes
C13 . C12 . C15 . 109.40(6) yes
C14 . C12 . C15 . 109.45(6) yes
C1 . C12 . C131 . 109.51(6) yes
C1 . C12 . C141 . 109.48(6) yes
C131 . C12 . C141 . 109.39(6) yes
C1 . C12 . C151 . 109.57(6) yes
C131 . C12 . C151 . 109.45(6) yes
C141 . C12 . C151 . 109.42(6) yes
C12 . C13 . H131 . 109.4 no
C12 . C13 . H132 . 105.6 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 113.4 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 109.3 no
C12 . C14 . H142 . 113.5 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 105.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 109.5 no
C12 . C15 . H152 . 105.5 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 113.4 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 109.0(5) yes
C11 . C16 . C18 . 110.3(5) yes
C17 . C16 . C18 . 108.7(6) yes
C11 . C16 . C19 . 111.2(5) yes
C17 . C16 . C19 . 108.9(6) yes
C18 . C16 . C19 . 108.7(6) yes
C16 . C17 . H171 . 109.6 no
C16 . C17 . H172 . 108.8 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 110.0 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 110.1 no
C16 . C18 . H182 . 109.1 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 109.3 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 110.1 no
C16 . C19 . H192 . 109.3 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 109.0 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N6 . C20 . C21 . 108.5(5) yes
N6 . C20 . C31 . 124.5(5) yes
C21 . C20 . C31 . 127.0(5) yes
C20 . C21 . C22 . 104.5(5) yes
C20 . C21 . H211 . 127.9 no
C22 . C21 . H211 . 127.5 no
C21 . C22 . N7 . 110.5(5) yes
C21 . C22 . C23 . 134.1(5) yes
N7 . C22 . C23 . 115.3(5) yes
C22 . C23 . N8 . 113.0(5) yes
C22 . C23 . C24 . 126.8(5) yes
N8 . C23 . C24 . 120.2(5) yes
C23 . C24 . C25 . 119.7(5) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 119.8(5) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 120.3 no
C25 . C26 . C27 . 117.7(5) yes
C25 . C26 . H261 . 121.5 no
C27 . C26 . H261 . 120.8 no
C26 . C27 . N8 . 121.9(5) yes
C26 . C27 . C28 . 124.4(5) yes
N8 . C27 . C28 . 113.7(5) yes
C27 . C28 . N9 . 117.2(5) yes
C27 . C28 . C29 . 131.4(5) yes
N9 . C28 . C29 . 111.3(5) yes
C28 . C29 . C30 . 105.6(5) yes
C28 . C29 . H291 . 127.1 no
C30 . C29 . H291 . 127.4 no
N10 . C30 . C29 . 106.6(5) yes
N10 . C30 . C35 . 121.1(6) yes
C29 . C30 . C35 . 132.3(6) yes
C20 . C31 . C32 . 111.9(5) yes
C20 . C31 . C33 . 109.3(5) yes
C32 . C31 . C33 . 109.1(6) yes
C20 . C31 . C34 . 109.5(5) yes
C32 . C31 . C34 . 108.0(5) yes
C33 . C31 . C34 . 109.0(6) yes
C31 . C32 . H321 . 109.0 no
C31 . C32 . H322 . 110.0 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.4 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 109.8 no
C31 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.1 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 109.0 no
C31 . C34 . H342 . 109.7 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.6 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C30 . C35 . C36 . 111.2(6) yes
C30 . C35 . C37 . 109.9(6) yes
C36 . C35 . C37 . 113.2(7) yes
C30 . C35 . C38 . 107.5(6) yes
C36 . C35 . C38 . 108.1(7) yes
C37 . C35 . C38 . 106.7(7) yes
C35 . C36 . H361 . 111.2 no
C35 . C36 . H362 . 107.3 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.9 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.8 no
C35 . C37 . H372 . 109.0 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.5 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 109.4 no
C35 . C38 . H382 . 108.8 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 110.2 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
N11 . C39 . C40 . 109.4(5) yes
N11 . C39 . C50 . 124.6(5) yes
C40 . C39 . C50 . 126.0(5) yes
C39 . C40 . C41 . 105.8(5) yes
C39 . C40 . H401 . 127.2 no
C41 . C40 . H401 . 127.0 no
C40 . C41 . N12 . 109.7(5) yes
C40 . C41 . C42 . 125.7(5) yes
N12 . C41 . C42 . 124.6(5) yes
C41 . C42 . N13 . 119.3(4) yes
C41 . C42 . C43 . 118.2(5) yes
N13 . C42 . C43 . 122.5(5) yes
C42 . C43 . C44 . 118.9(5) yes
C42 . C43 . H431 . 120.1 no
C44 . C43 . H431 . 121.0 no
C43 . C44 . C45 . 119.3(5) yes
C43 . C44 . H441 . 120.4 no
C45 . C44 . H441 . 120.3 no
C44 . C45 . C46 . 119.4(5) yes
C44 . C45 . H451 . 120.9 no
C46 . C45 . H451 . 119.7 no
C45 . C46 . N13 . 122.2(5) yes
C45 . C46 . C47 . 118.4(5) yes
N13 . C46 . C47 . 119.4(4) yes
C46 . C47 . N14 . 127.2(5) yes
C46 . C47 . C48 . 124.2(5) yes
N14 . C47 . C48 . 108.6(5) yes
C47 . C48 . C49 . 106.0(5) yes
C47 . C48 . H481 . 127.3 no
C49 . C48 . H481 . 126.7 no
C48 . C49 . N15 . 108.4(5) yes
C48 . C49 . C54 . 125.3(5) yes
N15 . C49 . C54 . 126.2(5) yes
C39 . C50 . C51 . 111.6(5) yes
C39 . C50 . C52 . 109.3(5) yes
C51 . C50 . C52 . 107.0(5) yes
C39 . C50 . C53 . 110.2(5) yes
C51 . C50 . C53 . 110.0(5) yes
C52 . C50 . C53 . 108.8(5) yes
C50 . C51 . H511 . 110.1 no
C50 . C51 . H512 . 110.3 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 108.0 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H521 . 109.6 no
C50 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 109.1 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C50 . C53 . H531 . 109.2 no
C50 . C53 . H532 . 109.7 no
H531 . C53 . H532 . 109.5 no
C50 . C53 . H533 . 109.5 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C49 . C54 . C55 . 108.8(5) yes
C49 . C54 . C56 . 111.0(5) yes
C55 . C54 . C56 . 108.4(5) yes
C49 . C54 . C57 . 110.8(5) yes
C55 . C54 . C57 . 108.6(5) yes
C56 . C54 . C57 . 109.2(5) yes
C54 . C55 . H551 . 109.7 no
C54 . C55 . H552 . 109.1 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 109.5 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C54 . C56 . H561 . 109.5 no
C54 . C56 . H562 . 109.3 no
H561 . C56 . H562 . 109.5 no
C54 . C56 . H563 . 109.6 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C54 . C57 . H571 . 110.1 no
C54 . C57 . H572 . 109.5 no
H571 . C57 . H572 . 109.5 no
C54 . C57 . H573 . 108.8 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
N16 . C58 . C59 . 105.9(5) yes
N16 . C58 . C69 . 123.1(5) yes
C59 . C58 . C69 . 130.8(5) yes
C58 . C59 . C60 . 106.2(5) yes
C58 . C59 . H591 . 126.6 no
C60 . C59 . H591 . 127.2 no
C59 . C60 . N17 . 110.3(5) yes
C59 . C60 . C61 . 133.9(5) yes
N17 . C60 . C61 . 115.9(5) yes
C60 . C61 . N18 . 113.2(5) yes
C60 . C61 . C62 . 125.2(5) yes
N18 . C61 . C62 . 121.6(5) yes
C61 . C62 . C63 . 118.3(5) yes
C61 . C62 . H621 . 120.7 no
C63 . C62 . H621 . 121.0 no
C62 . C63 . C64 . 119.8(5) yes
C62 . C63 . H631 . 120.3 no
C64 . C63 . H631 . 119.9 no
C63 . C64 . C65 . 119.2(5) yes
C63 . C64 . H641 . 120.7 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . N18 . 120.1(5) yes
C64 . C65 . C66 . 127.0(5) yes
N18 . C65 . C66 . 112.8(5) yes
C65 . C66 . N19 . 116.5(4) yes
C65 . C66 . C67 . 134.6(5) yes
N19 . C66 . C67 . 108.8(5) yes
C66 . C67 . C68 . 104.6(5) yes
C66 . C67 . H671 . 128.2 no
C68 . C67 . H671 . 127.2 no
C67 . C68 . N20 . 110.1(5) yes
C67 . C68 . C73 . 125.1(5) yes
N20 . C68 . C73 . 124.7(5) yes
C58 . C69 . C70 . 110.5(5) yes
C58 . C69 . C71 . 109.8(5) yes
C70 . C69 . C71 . 109.1(5) yes
C58 . C69 . C72 . 109.4(5) yes
C70 . C69 . C72 . 107.9(5) yes
C71 . C69 . C72 . 110.0(5) yes
C69 . C70 . H701 . 109.1 no
C69 . C70 . H702 . 109.6 no
H701 . C70 . H702 . 109.5 no
C69 . C70 . H703 . 109.7 no
H701 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 109.5 no
C69 . C71 . H711 . 109.7 no
C69 . C71 . H712 . 109.3 no
H711 . C71 . H712 . 109.5 no
C69 . C71 . H713 . 109.4 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 109.5 no
C69 . C72 . H721 . 109.5 no
C69 . C72 . H722 . 109.7 no
H721 . C72 . H722 . 109.5 no
C69 . C72 . H723 . 109.3 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no
C68 . C73 . C74 . 108.3(5) yes
C68 . C73 . C75 . 108.3(5) yes
C74 . C73 . C75 . 109.0(6) yes
C68 . C73 . C76 . 112.2(5) yes
C74 . C73 . C76 . 111.1(6) yes
C75 . C73 . C76 . 107.9(5) yes
C73 . C74 . H741 . 109.5 no
C73 . C74 . H742 . 110.3 no
H741 . C74 . H742 . 109.5 no
C73 . C74 . H743 . 108.6 no
H741 . C74 . H743 . 109.5 no
H742 . C74 . H743 . 109.5 no
C73 . C75 . H751 . 109.7 no
C73 . C75 . H752 . 108.8 no
H751 . C75 . H752 . 109.5 no
C73 . C75 . H753 . 109.9 no
H751 . C75 . H753 . 109.5 no
H752 . C75 . H753 . 109.5 no
C73 . C76 . H761 . 109.7 no
C73 . C76 . H762 . 110.1 no
H761 . C76 . H762 . 109.5 no
C73 . C76 . H763 . 108.6 no
H761 . C76 . H763 . 109.5 no
H762 . C76 . H763 . 109.5 no
N21 . C77 . C78 . 110.7(5) yes
N21 . C77 . C88 . 118.8(5) yes
C78 . C77 . C88 . 130.4(6) yes
C77 . C78 . C79 . 104.4(5) yes
C77 . C78 . H781 . 127.3 no
C79 . C78 . H781 . 128.4 no
C78 . C79 . N22 . 108.7(5) yes
C78 . C79 . C80 . 134.4(5) yes
N22 . C79 . C80 . 116.9(5) yes
C79 . C80 . N23 . 113.3(5) yes
C79 . C80 . C81 . 127.0(5) yes
N23 . C80 . C81 . 119.7(5) yes
C80 . C81 . C82 . 119.4(6) yes
C80 . C81 . H811 . 119.1 no
C82 . C81 . H811 . 121.4 no
C81 . C82 . C83 . 120.6(5) yes
C81 . C82 . H821 . 119.4 no
C83 . C82 . H821 . 120.1 no
C82 . C83 . C84 . 118.0(6) yes
C82 . C83 . H831 . 121.6 no
C84 . C83 . H831 . 120.4 no
C83 . C84 . N23 . 119.9(5) yes
C83 . C84 . C85 . 126.5(5) yes
N23 . C84 . C85 . 113.5(4) yes
C84 . C85 . N24 . 115.6(5) yes
C84 . C85 . C86 . 134.1(5) yes
N24 . C85 . C86 . 109.7(5) yes
C85 . C86 . C87 . 105.9(5) yes
C85 . C86 . H861 . 126.9 no
C87 . C86 . H861 . 127.2 no
N25 . C87 . C86 . 109.0(5) yes
N25 . C87 . C92 . 122.7(5) yes
C86 . C87 . C92 . 128.3(5) yes
C77 . C88 . C89 . 110.3(6) yes
C77 . C88 . C90 . 109.8(6) yes
C89 . C88 . C90 . 108.7(7) yes
C77 . C88 . C91 . 107.9(6) yes
C89 . C88 . C91 . 107.9(6) yes
C90 . C88 . C91 . 112.3(7) yes
C88 . C89 . H891 . 111.4 no
C88 . C89 . H892 . 106.4 no
H891 . C89 . H892 . 109.5 no
C88 . C89 . H893 . 110.6 no
H891 . C89 . H893 . 109.5 no
H892 . C89 . H893 . 109.5 no
C88 . C90 . H901 . 109.7 no
C88 . C90 . H902 . 109.3 no
H901 . C90 . H902 . 109.5 no
C88 . C90 . H903 . 109.3 no
H901 . C90 . H903 . 109.5 no
H902 . C90 . H903 . 109.5 no
C88 . C91 . H911 . 109.9 no
C88 . C91 . H912 . 108.3 no
H911 . C91 . H912 . 109.5 no
C88 . C91 . H913 . 110.2 no
H911 . C91 . H913 . 109.5 no
H912 . C91 . H913 . 109.5 no
C87 . C92 . C93 . 112.9(5) yes
C87 . C92 . C94 . 108.3(6) yes
C93 . C92 . C94 . 110.5(7) yes
C87 . C92 . C95 . 108.5(5) yes
C93 . C92 . C95 . 108.3(6) yes
C94 . C92 . C95 . 108.3(6) yes
C92 . C93 . H931 . 110.6 no
C92 . C93 . H932 . 107.7 no
H931 . C93 . H932 . 109.5 no
C92 . C93 . H933 . 110.0 no
H931 . C93 . H933 . 109.5 no
H932 . C93 . H933 . 109.5 no
C92 . C94 . H941 . 109.7 no
C92 . C94 . H942 . 108.6 no
H941 . C94 . H942 . 109.5 no
C92 . C94 . H943 . 110.1 no
H941 . C94 . H943 . 109.5 no
H942 . C94 . H943 . 109.5 no
C92 . C95 . H951 . 110.0 no
C92 . C95 . H952 . 109.5 no
H951 . C95 . H952 . 109.5 no
C92 . C95 . H953 . 108.9 no
H951 . C95 . H953 . 109.5 no
H952 . C95 . H953 . 109.5 no
C97 . C96 . C99 . 111(2) yes
C97 . C96 . H961 . 106.0 no
C99 . C96 . H961 . 110.5 no
C97 . C96 . H962 . 114.2 no
C99 . C96 . H962 . 105.6 no
H961 . C96 . H962 . 109.5 no
C96 . C97 . C98 . 103(2) yes
C96 . C97 . H971 . 113.7 no
C98 . C97 . H971 . 115.4 no
C96 . C97 . H972 . 105.9 no
C98 . C97 . H972 . 108.8 no
H971 . C97 . H972 . 109.5 no
O1 . C98 . C97 . 107.0(20) yes
O1 . C98 . H981 . 116.5 no
C97 . C98 . H981 . 106.5 no
O1 . C98 . H982 . 106.9 no
C97 . C98 . H982 . 110.4 no
H981 . C98 . H982 . 109.5 no
O1 . C99 . C96 . 97.3(17) yes
O1 . C99 . H991 . 112.3 no
C96 . C99 . H991 . 112.2 no
O1 . C99 . H992 . 112.6 no
C96 . C99 . H992 . 112.5 no
H991 . C99 . H992 . 109.5 no
O2 . C100 . C101 . 106.4(8) yes
O2 . C100 . H1001 . 110.0 no
C101 . C100 . H1001 . 111.6 no
O2 . C100 . H1002 . 111.0 no
C101 . C100 . H1002 . 108.4 no
H1001 . C100 . H1002 . 109.5 no
C100 . C101 . C102 . 101.5(11) yes
C100 . C101 . H1011 . 109.6 no
C102 . C101 . H1011 . 108.9 no
C100 . C101 . H1012 . 114.3 no
C102 . C101 . H1012 . 112.8 no
H1011 . C101 . H1012 . 109.5 no
C101 . C102 . C103 . 109.5(11) yes
C101 . C102 . H1021 . 111.0 no
C103 . C102 . H1021 . 110.2 no
C101 . C102 . H1022 . 107.0 no
C103 . C102 . H1022 . 109.7 no
H1021 . C102 . H1022 . 109.5 no
C102 . C103 . O2 . 104.8(9) yes
C102 . C103 . H1031 . 110.4 no
O2 . C103 . H1031 . 110.2 no
C102 . C103 . H1032 . 111.3 no
O2 . C103 . H1032 . 110.6 no
H1031 . C103 . H1032 . 109.5 no
C106 . C104 . C107 . 108.1(19) yes
C106 . C104 . H1041 . 113.4 no
C107 . C104 . H1041 . 111.4 no
C106 . C104 . H1042 . 107.5 no
C107 . C104 . H1042 . 106.7 no
H1041 . C104 . H1042 . 109.5 no
O3 . C105 . C106 . 108.9(20) yes
O3 . C105 . H1051 . 143.8 no
C106 . C105 . H1051 . 105.7 no
O3 . C105 . H1052 . 69.4 no
C106 . C105 . H1052 . 107.9 no
H1051 . C105 . H1052 . 109.5 no
O31 . C105 . C106 . 118.7(16) yes
O31 . C105 . H1051 . 109.1 no
C106 . C105 . H1051 . 105.7 no
O31 . C105 . H1052 . 105.8 no
C106 . C105 . H1052 . 107.9 no
H1051 . C105 . H1052 . 109.5 no
C104 . C106 . C105 . 102(2) yes
C104 . C106 . H1061 . 107.7 no
C105 . C106 . H1061 . 111.9 no
C104 . C106 . H1062 . 113.7 no
C105 . C106 . H1062 . 112.2 no
H1061 . C106 . H1062 . 109.5 no
O3 . C107 . C104 . 102.0(19) yes
O3 . C107 . H1071 . 146.2 no
C104 . C107 . H1071 . 108.9 no
O3 . C107 . H1072 . 69.7 no
C104 . C107 . H1072 . 111.8 no
H1071 . C107 . H1072 . 109.5 no
O31 . C107 . C104 . 109.9(15) yes
O31 . C107 . H1071 . 110.7 no
C104 . C107 . H1071 . 108.9 no
O31 . C107 . H1072 . 106.0 no
C104 . C107 . H1072 . 111.8 no
H1071 . C107 . H1072 . 109.5 no
C109 . C108 . C110 . 108.4(10) yes
C109 . C108 . H1081 . 110.1 no
C110 . C108 . H1081 . 109.2 no
C109 . C108 . H1082 . 110.4 no
C110 . C108 . H1082 . 109.2 no
H1081 . C108 . H1082 . 109.5 no
C108 . C109 . O4 . 105.4(7) yes
C108 . C109 . H1091 . 110.9 no
O4 . C109 . H1091 . 108.9 no
C108 . C109 . H1092 . 110.5 no
O4 . C109 . H1092 . 111.7 no
H1091 . C109 . H1092 . 109.5 no
C108 . C110 . C111 . 106.7(9) yes
C108 . C110 . H1101 . 109.7 no
C111 . C110 . H1101 . 109.8 no
C108 . C110 . H1102 . 110.5 no
C111 . C110 . H1102 . 110.6 no
H1101 . C110 . H1102 . 109.5 no
C110 . C111 . O4 . 105.4(7) yes
C110 . C111 . H1111 . 110.3 no
O4 . C111 . H1111 . 110.4 no
C110 . C111 . H1112 . 110.8 no
O4 . C111 . H1112 . 110.4 no
H1111 . C111 . H1112 . 109.5 no
C12 . C131 . H1311 . 109.3 no
C12 . C131 . H1312 . 110.8 no
H1311 . C131 . H1312 . 109.5 no
C12 . C131 . H1313 . 108.2 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
C12 . C141 . H1411 . 109.3 no
C12 . C141 . H1412 . 110.9 no
H1411 . C141 . H1412 . 109.5 no
C12 . C141 . H1413 . 108.2 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C12 . C151 . H1511 . 109.5 no
C12 . C151 . H1512 . 108.1 no
H1511 . C151 . H1512 . 109.5 no
C12 . C151 . H1513 . 110.8 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no

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
N3 Co1 N2 N1 179.2(5) . . . . no
N3 Co1 N2 C3 1.7(4) . . . . no
N4 Co1 N2 N1 -178.4(4) . . . . no
N4 Co1 N2 C3 4.2(6) . . . . no
N6 Co1 N2 N1 -64.0(5) . . . . no
N6 Co1 N2 C3 118.5(4) . . . . no
N11 Co1 N2 N1 55.8(5) . . . . no
N11 Co1 N2 C3 -121.7(4) . . . . no
N2 Co1 N3 C4 -1.1(4) . . . . no
N2 Co1 N3 C8 -179.7(4) . . . . no
N4 Co1 N3 C4 -179.9(4) . . . . no
N4 Co1 N3 C8 1.5(4) . . . . no
N6 Co1 N3 C4 -101.7(4) . . . . no
N6 Co1 N3 C8 79.7(4) . . . . no
N11 Co1 N3 C4 105.6(4) . . . . no
N11 Co1 N3 C8 -73.0(4) . . . . no
N2 Co1 N4 N5 172.2(4) . . . . no
N2 Co1 N4 C9 -2.7(6) . . . . no
N3 Co1 N4 N5 174.7(5) . . . . no
N3 Co1 N4 C9 -0.2(3) . . . . no
N6 Co1 N4 N5 53.9(5) . . . . no
N6 Co1 N4 C9 -120.9(4) . . . . no
N11 Co1 N4 N5 -57.3(5) . . . . no
N11 Co1 N4 C9 127.8(4) . . . . no
N2 Co1 N6 N7 148.7(3) . . . . no
N2 Co1 N6 C20 -18.2(7) . . . . no
N3 Co1 N6 N7 -127.1(3) . . . . no
N3 Co1 N6 C20 66.1(7) . . . . no
N4 Co1 N6 N7 -56.7(3) . . . . no
N4 Co1 N6 C20 136.4(7) . . . . no
N11 Co1 N6 N7 29.3(4) . . . . no
N11 Co1 N6 C20 -137.6(6) . . . . no
N2 Co1 N11 N12 -142.5(3) . . . . no
N2 Co1 N11 C39 31.4(5) . . . . no
N3 Co1 N11 N12 128.0(3) . . . . no
N3 Co1 N11 C39 -58.2(6) . . . . no
N4 Co1 N11 N12 59.9(3) . . . . no
N4 Co1 N11 C39 -126.2(5) . . . . no
N6 Co1 N11 N12 -26.5(4) . . . . no
N6 Co1 N11 C39 147.4(5) . . . . no
N7 Co2 N5 N4 -51.4(3) . . . . no
N7 Co2 N5 C11 131.3(7) . . . . no
N8 Co2 N5 N4 -125.9(3) . . . . no
N8 Co2 N5 C11 56.9(7) . . . . no
N9 Co2 N5 N4 151.8(3) . . . . no
N9 Co2 N5 C11 -25.4(7) . . . . no
N12 Co2 N5 N4 41.5(3) . . . . no
N12 Co2 N5 C11 -135.8(7) . . . . no
N5 Co2 N7 N6 46.5(5) . . . . no
N5 Co2 N7 C22 -124.0(4) . . . . no
N8 Co2 N7 N6 171.7(5) . . . . no
N8 Co2 N7 C22 1.1(4) . . . . no
N9 Co2 N7 N6 173.9(4) . . . . no
N9 Co2 N7 C22 3.3(6) . . . . no
N12 Co2 N7 N6 -59.8(5) . . . . no
N12 Co2 N7 C22 129.6(4) . . . . no
N5 Co2 N8 C23 86.1(4) . . . . no
N5 Co2 N8 C27 -98.4(4) . . . . no
N7 Co2 N8 C23 3.3(4) . . . . no
N7 Co2 N8 C27 178.9(4) . . . . no
N9 Co2 N8 C23 -175.6(4) . . . . no
N9 Co2 N8 C27 -0.1(4) . . . . no
N12 Co2 N8 C23 -78.5(4) . . . . no
N12 Co2 N8 C27 97.0(4) . . . . no
N5 Co2 N9 N10 -54.6(6) . . . . no
N5 Co2 N9 C28 118.2(4) . . . . no
N7 Co2 N9 N10 -179.2(5) . . . . no
N7 Co2 N9 C28 -6.5(6) . . . . no
N8 Co2 N9 N10 -177.0(6) . . . . no
N8 Co2 N9 C28 -4.3(4) . . . . no
N12 Co2 N9 N10 57.0(6) . . . . no
N12 Co2 N9 C28 -130.2(4) . . . . no
N5 Co2 N12 N11 -35.0(4) . . . . no
N5 Co2 N12 C41 124.4(4) . . . . no
N7 Co2 N12 N11 57.8(4) . . . . no
N7 Co2 N12 C41 -142.8(4) . . . . no
N8 Co2 N12 N11 131.9(3) . . . . no
N8 Co2 N12 C41 -68.8(5) . . . . no
N9 Co2 N12 N11 -145.7(4) . . . . no
N9 Co2 N12 C41 13.7(5) . . . . no
N17 Co3 N14 N15 -145.3(4) . . . . no
N17 Co3 N14 C47 12.5(4) . . . . no
N18 Co3 N14 N15 132.8(3) . . . . no
N18 Co3 N14 C47 -69.5(5) . . . . no
N19 Co3 N14 N15 56.0(4) . . . . no
N19 Co3 N14 C47 -146.2(4) . . . . no
N25 Co3 N14 N15 -36.3(4) . . . . no
N25 Co3 N14 C47 121.5(4) . . . . no
N14 Co3 N17 N16 57.4(5) . . . . no
N14 Co3 N17 C60 -127.0(3) . . . . no
N18 Co3 N17 N16 -175.8(5) . . . . no
N18 Co3 N17 C60 -0.2(3) . . . . no
N19 Co3 N17 N16 -175.2(4) . . . . no
N19 Co3 N17 C60 0.4(6) . . . . no
N25 Co3 N17 N16 -55.4(5) . . . . no
N25 Co3 N17 C60 120.2(4) . . . . no
N14 Co3 N18 C61 91.3(4) . . . . no
N14 Co3 N18 C65 -84.7(4) . . . . no
N17 Co3 N18 C61 -3.5(4) . . . . no
N17 Co3 N18 C65 -179.5(4) . . . . no
N19 Co3 N18 C61 176.8(4) . . . . no
N19 Co3 N18 C65 0.8(4) . . . . no
N25 Co3 N18 C61 -100.9(4) . . . . no
N25 Co3 N18 C65 83.1(4) . . . . no
N14 Co3 N19 N20 -58.2(5) . . . . no
N14 Co3 N19 C66 131.3(4) . . . . no
N17 Co3 N19 N20 173.1(4) . . . . no
N17 Co3 N19 C66 2.6(6) . . . . no
N18 Co3 N19 N20 173.7(5) . . . . no
N18 Co3 N19 C66 3.2(4) . . . . no
N25 Co3 N19 N20 50.6(5) . . . . no
N25 Co3 N19 C66 -119.9(4) . . . . no
N14 Co3 N25 N24 37.0(3) . . . . no
N14 Co3 N25 C87 -131.1(8) . . . . no
N17 Co3 N25 N24 145.1(3) . . . . no
N17 Co3 N25 C87 -23.1(8) . . . . no
N18 Co3 N25 N24 -132.9(3) . . . . no
N18 Co3 N25 C87 59.0(8) . . . . no
N19 Co3 N25 N24 -58.2(3) . . . . no
N19 Co3 N25 C87 133.7(8) . . . . no
N20 Co4 N15 N14 -28.8(4) . . . . no
N20 Co4 N15 C49 149.1(5) . . . . no
N22 Co4 N15 N14 -144.8(3) . . . . no
N22 Co4 N15 C49 33.0(5) . . . . no
N23 Co4 N15 N14 126.7(3) . . . . no
N23 Co4 N15 C49 -55.5(5) . . . . no
N24 Co4 N15 N14 58.7(3) . . . . no
N24 Co4 N15 C49 -123.5(5) . . . . no
N15 Co4 N20 N19 31.0(3) . . . . no
N15 Co4 N20 C68 -139.1(7) . . . . no
N22 Co4 N20 N19 150.0(3) . . . . no
N22 Co4 N20 C68 -20.0(7) . . . . no
N23 Co4 N20 N19 -125.6(3) . . . . no
N23 Co4 N20 C68 64.3(7) . . . . no
N24 Co4 N20 N19 -55.6(3) . . . . no
N24 Co4 N20 C68 134.4(7) . . . . no
N15 Co4 N22 N21 63.7(6) . . . . no
N15 Co4 N22 C79 -123.3(4) . . . . no
N20 Co4 N22 N21 -56.8(5) . . . . no
N20 Co4 N22 C79 116.2(4) . . . . no
N23 Co4 N22 N21 -174.7(6) . . . . no
N23 Co4 N22 C79 -1.7(4) . . . . no
N24 Co4 N22 N21 -172.6(4) . . . . no
N24 Co4 N22 C79 0.4(6) . . . . no
N15 Co4 N23 C80 106.7(4) . . . . no
N15 Co4 N23 C84 -72.6(5) . . . . no
N20 Co4 N23 C80 -99.6(4) . . . . no
N20 Co4 N23 C84 81.1(5) . . . . no
N22 Co4 N23 C80 0.7(4) . . . . no
N22 Co4 N23 C84 -178.6(5) . . . . no
N24 Co4 N23 C80 -178.2(4) . . . . no
N24 Co4 N23 C84 2.5(4) . . . . no
N15 Co4 N24 N25 -65.2(5) . . . . no
N15 Co4 N24 C85 125.7(4) . . . . no
N20 Co4 N24 N25 46.9(5) . . . . no
N20 Co4 N24 C85 -122.2(4) . . . . no
N22 Co4 N24 N25 166.3(4) . . . . no
N22 Co4 N24 C85 -2.8(6) . . . . no
N23 Co4 N24 N25 168.5(5) . . . . no
N23 Co4 N24 C85 -0.6(4) . . . . no
C105 O31 C107 C104 -22(2) . . . . no
C107 O31 C105 C106 24(3) . . . . no
C99 O1 C98 C97 42(2) . . . . no
C98 O1 C99 C96 -36.4(18) . . . . no
C100 O2 C103 C102 -25.5(11) . . . . no
C103 O2 C100 C101 30.6(10) . . . . no
C111 O4 C109 C108 3.7(9) . . . . no
C109 O4 C111 C110 -17.4(8) . . . . no
N2 N1 C1 C2 -1.4(6) . . . . no
C1 N1 N2 Co1 -176.7(4) . . . . no
N2 N1 C1 C12 177.6(4) . . . . no
C1 N1 N2 C3 0.9(6) . . . . no
N1 N2 C3 C2 -0.1(6) . . . . no
Co1 N2 C3 C2 178.0(4) . . . . no
N1 N2 C3 C4 179.8(4) . . . . no
Co1 N2 C3 C4 -2.1(6) . . . . no
C4 N3 C8 C9 179.1(5) . . . . no
C8 N3 C4 C5 -0.7(8) . . . . no
C8 N3 C4 C3 179.0(5) . . . . no
Co1 N3 C8 C7 178.6(4) . . . . no
Co1 N3 C8 C9 -2.4(6) . . . . no
C4 N3 C8 C7 0.1(8) . . . . no
Co1 N3 C4 C3 0.4(6) . . . . no
Co1 N3 C4 C5 -179.3(4) . . . . no
Co1 N4 C9 C10 174.4(4) . . . . no
Co1 N4 N5 C11 -173.2(4) . . . . no
Co1 N4 N5 Co2 8.3(6) . . . . no
C9 N4 N5 C11 1.9(6) . . . . no
Co1 N4 C9 C8 -1.0(6) . . . . no
N5 N4 C9 C8 -177.2(4) . . . . no
N5 N4 C9 C10 -1.9(6) . . . . no
C9 N4 N5 Co2 -176.6(3) . . . . no
N4 N5 C11 C16 179.1(5) . . . . no
N4 N5 C11 C10 -1.1(6) . . . . no
Co2 N5 C11 C16 -3.7(10) . . . . no
Co2 N5 C11 C10 176.1(6) . . . . no
C20 N6 N7 C22 1.4(6) . . . . no
Co1 N6 C20 C31 -15.8(10) . . . . no
Co1 N6 N7 Co2 18.1(6) . . . . no
N7 N6 C20 C31 177.6(5) . . . . no
N7 N6 C20 C21 -0.4(6) . . . . no
Co1 N6 N7 C22 -170.9(3) . . . . no
Co1 N6 C20 C21 166.2(5) . . . . no
C20 N6 N7 Co2 -169.7(4) . . . . no
Co2 N7 C22 C21 171.2(3) . . . . no
N6 N7 C22 C23 -178.0(4) . . . . no
Co2 N7 C22 C23 -5.0(6) . . . . no
N6 N7 C22 C21 -1.8(6) . . . . no
C23 N8 C27 C28 179.4(4) . . . . no
C27 N8 C23 C22 177.7(4) . . . . no
C27 N8 C23 C24 -2.4(7) . . . . no
Co2 N8 C27 C26 -175.5(4) . . . . no
Co2 N8 C27 C28 3.9(6) . . . . no
C23 N8 C27 C26 0.0(7) . . . . no
Co2 N8 C23 C24 173.1(4) . . . . no
Co2 N8 C23 C22 -6.8(5) . . . . no
N10 N9 C28 C27 -176.9(4) . . . . no
Co2 N9 N10 C30 172.3(4) . . . . no
Co2 N9 C28 C27 7.7(6) . . . . no
Co2 N9 C28 C29 -175.1(3) . . . . no
N10 N9 C28 C29 0.3(6) . . . . no
C28 N9 N10 C30 -0.8(6) . . . . no
N9 N10 C30 C29 1.1(6) . . . . no
N9 N10 C30 C35 -178.3(5) . . . . no
N12 N11 C39 C40 2.9(6) . . . . no
C39 N11 N12 Co2 159.6(3) . . . . no
C39 N11 N12 C41 -3.4(5) . . . . no
Co1 N11 N12 C41 172.1(3) . . . . no
Co1 N11 N12 Co2 -24.9(5) . . . . no
Co1 N11 C39 C40 -171.4(4) . . . . no
N12 N11 C39 C50 -176.4(5) . . . . no
Co1 N11 C39 C50 9.3(8) . . . . no
Co2 N12 C41 C42 18.7(7) . . . . no
Co2 N12 C41 C40 -159.0(4) . . . . no
N11 N12 C41 C42 -179.6(4) . . . . no
N11 N12 C41 C40 2.7(6) . . . . no
C42 N13 C46 C47 178.6(4) . . . . no
C46 N13 C42 C43 0.1(7) . . . . no
C46 N13 C42 C41 177.8(4) . . . . no
C42 N13 C46 C45 -1.8(7) . . . . no
Co3 N14 C47 C46 20.7(7) . . . . no
Co3 N14 C47 C48 -158.4(3) . . . . no
C47 N14 N15 Co4 176.7(3) . . . . no
C47 N14 N15 C49 -1.6(5) . . . . no
N15 N14 C47 C48 1.7(5) . . . . no
N15 N14 C47 C46 -179.3(5) . . . . no
Co3 N14 N15 C49 159.8(3) . . . . no
Co3 N14 N15 Co4 -21.8(5) . . . . no
N14 N15 C49 C48 1.0(5) . . . . no
Co4 N15 C49 C54 5.1(8) . . . . no
Co4 N15 C49 C48 -177.0(4) . . . . no
N14 N15 C49 C54 -177.0(4) . . . . no
N17 N16 C58 C59 0.6(6) . . . . no
C58 N16 N17 Co3 175.5(4) . . . . no
C58 N16 N17 C60 -0.3(6) . . . . no
N17 N16 C58 C69 -175.2(5) . . . . no
Co3 N17 C60 C59 -177.2(3) . . . . no
N16 N17 C60 C59 -0.1(6) . . . . no
N16 N17 C60 C61 -179.5(4) . . . . no
Co3 N17 C60 C61 3.4(6) . . . . no
Co3 N18 C65 C64 174.2(4) . . . . no
C61 N18 C65 C66 179.8(5) . . . . no
C61 N18 C65 C64 -1.7(7) . . . . no
Co3 N18 C61 C62 -174.7(4) . . . . no
Co3 N18 C65 C66 -4.2(6) . . . . no
C65 N18 C61 C62 1.2(8) . . . . no
C65 N18 C61 C60 -177.9(4) . . . . no
Co3 N18 C61 C60 6.2(6) . . . . no
C66 N19 N20 Co4 -173.2(3) . . . . no
Co3 N19 N20 Co4 16.0(5) . . . . no
N20 N19 C66 C67 -1.5(6) . . . . no
Co3 N19 N20 C68 -169.4(4) . . . . no
Co3 N19 C66 C67 171.4(3) . . . . no
C66 N19 N20 C68 1.4(6) . . . . no
N20 N19 C66 C65 -179.3(4) . . . . no
Co3 N19 C66 C65 -6.4(6) . . . . no
Co4 N20 C68 C73 -9.6(10) . . . . no
N19 N20 C68 C73 -179.6(5) . . . . no
Co4 N20 C68 C67 169.1(5) . . . . no
N19 N20 C68 C67 -0.9(6) . . . . no
C77 N21 N22 C79 0.0(6) . . . . no
N22 N21 C77 C88 -179.5(6) . . . . no
C77 N21 N22 Co4 173.3(5) . . . . no
N22 N21 C77 C78 -0.4(7) . . . . no
Co4 N22 C79 C80 2.5(6) . . . . no
Co4 N22 C79 C78 -174.4(4) . . . . no
N21 N22 C79 C80 177.4(4) . . . . no
N21 N22 C79 C78 0.5(6) . . . . no
C80 N23 C84 C85 176.9(5) . . . . no
C84 N23 C80 C79 179.7(5) . . . . no
C84 N23 C80 C81 -1.3(8) . . . . no
Co4 N23 C84 C83 179.0(4) . . . . no
C80 N23 C84 C83 -0.2(9) . . . . no
Co4 N23 C84 C85 -3.8(7) . . . . no
Co4 N23 C80 C79 0.4(6) . . . . no
Co4 N23 C80 C81 179.4(4) . . . . no
Co4 N24 C85 C86 171.3(4) . . . . no
N25 N24 C85 C84 -173.1(4) . . . . no
Co4 N24 C85 C84 -1.1(6) . . . . no
Co4 N24 N25 C87 -168.7(4) . . . . no
C85 N24 N25 Co3 -172.6(3) . . . . no
C85 N24 N25 C87 1.1(6) . . . . no
N25 N24 C85 C86 -0.7(6) . . . . no
Co4 N24 N25 Co3 17.7(5) . . . . no
Co3 N25 C87 C86 166.8(6) . . . . no
N24 N25 C87 C92 176.3(5) . . . . no
N24 N25 C87 C86 -1.1(6) . . . . no
Co3 N25 C87 C92 -15.9(11) . . . . no
C12 C1 C2 C3 -177.5(5) . . . . no
C2 C1 C12 C131 -128.2(8) . . . . no
N1 C1 C12 C151 173.1(7) . . . . no
N1 C1 C12 C141 -66.9(7) . . . . no
C2 C1 C12 C151 -8.2(9) . . . . no
N1 C1 C12 C131 53.1(7) . . . . no
N1 C1 C2 C3 1.3(7) . . . . no
C2 C1 C12 C141 111.9(8) . . . . no
C1 C2 C3 C4 179.4(5) . . . . no
C1 C2 C3 N2 -0.7(7) . . . . no
N2 C3 C4 C5 -179.3(5) . . . . no
C2 C3 C4 N3 -179.0(6) . . . . no
N2 C3 C4 N3 1.1(7) . . . . no
C2 C3 C4 C5 0.6(10) . . . . no
C3 C4 C5 C6 -177.5(6) . . . . no
N3 C4 C5 C6 2.1(9) . . . . no
C4 C5 C6 C7 -3.0(10) . . . . no
C5 C6 C7 C8 2.4(9) . . . . no
C6 C7 C8 N3 -1.0(8) . . . . no
C6 C7 C8 C9 -179.8(5) . . . . no
N3 C8 C9 C10 -171.8(6) . . . . no
C7 C8 C9 N4 -179.0(5) . . . . no
C7 C8 C9 C10 7.2(10) . . . . no
N3 C8 C9 N4 2.1(7) . . . . no
N4 C9 C10 C11 1.1(7) . . . . no
C8 C9 C10 C11 175.3(6) . . . . no
C9 C10 C11 C16 179.8(5) . . . . no
C9 C10 C11 N5 0.0(6) . . . . no
C10 C11 C16 C17 -100.6(7) . . . . no
N5 C11 C16 C19 -40.8(8) . . . . no
C10 C11 C16 C19 139.5(7) . . . . no
C10 C11 C16 C18 18.8(8) . . . . no
N5 C11 C16 C18 -161.5(5) . . . . no
N5 C11 C16 C17 79.1(7) . . . . no
C21 C20 C31 C33 -95.9(7) . . . . no
N6 C20 C31 C32 -34.4(7) . . . . no
C31 C20 C21 C22 -178.6(5) . . . . no
N6 C20 C21 C22 -0.7(6) . . . . no
N6 C20 C31 C34 -154.2(6) . . . . no
C21 C20 C31 C32 143.2(6) . . . . no
C21 C20 C31 C34 23.4(8) . . . . no
N6 C20 C31 C33 86.5(7) . . . . no
C20 C21 C22 N7 1.6(6) . . . . no
C20 C21 C22 C23 176.8(5) . . . . no
C21 C22 C23 N8 -167.5(6) . . . . no
C21 C22 C23 C24 12.7(9) . . . . no
N7 C22 C23 N8 7.6(6) . . . . no
N7 C22 C23 C24 -172.3(5) . . . . no
C22 C23 C24 C25 -177.3(5) . . . . no
N8 C23 C24 C25 2.8(7) . . . . no
C23 C24 C25 C26 -0.8(7) . . . . no
C24 C25 C26 C27 -1.5(7) . . . . no
C25 C26 C27 C28 -177.4(5) . . . . no
C25 C26 C27 N8 2.0(7) . . . . no
C26 C27 C28 N9 171.5(5) . . . . no
C26 C27 C28 C29 -5.0(9) . . . . no
N8 C27 C28 C29 175.6(5) . . . . no
N8 C27 C28 N9 -7.9(7) . . . . no
N9 C28 C29 C30 0.4(6) . . . . no
C27 C28 C29 C30 177.1(5) . . . . no
C28 C29 C30 N10 -0.9(6) . . . . no
C28 C29 C30 C35 178.4(6) . . . . no
C29 C30 C35 C38 4.8(9) . . . . no
N10 C30 C35 C38 -176.0(6) . . . . no
C29 C30 C35 C36 -113.4(8) . . . . no
C29 C30 C35 C37 120.5(7) . . . . no
N10 C30 C35 C36 65.8(8) . . . . no
N10 C30 C35 C37 -60.3(7) . . . . no
C40 C39 C50 C51 -139.8(6) . . . . no
C50 C39 C40 C41 178.1(5) . . . . no
N11 C39 C40 C41 -1.2(6) . . . . no
N11 C39 C50 C52 157.4(6) . . . . no
N11 C39 C50 C53 -83.1(6) . . . . no
C40 C39 C50 C52 -21.8(8) . . . . no
C40 C39 C50 C53 97.7(6) . . . . no
N11 C39 C50 C51 39.5(7) . . . . no
C39 C40 C41 N12 -0.9(6) . . . . no
C39 C40 C41 C42 -178.6(5) . . . . no
C40 C41 C42 C43 34.0(8) . . . . no
C40 C41 C42 N13 -143.8(5) . . . . no
N12 C41 C42 N13 38.9(7) . . . . no
N12 C41 C42 C43 -143.3(5) . . . . no
N13 C42 C43 C44 1.2(8) . . . . no
C41 C42 C43 C44 -176.6(5) . . . . no
C42 C43 C44 C45 -0.7(8) . . . . no
C43 C44 C45 C46 -1.0(8) . . . . no
C44 C45 C46 C47 -178.1(5) . . . . no
C44 C45 C46 N13 2.3(8) . . . . no
N13 C46 C47 N14 39.6(7) . . . . no
C45 C46 C47 C48 39.0(7) . . . . no
N13 C46 C47 C48 -141.4(5) . . . . no
C45 C46 C47 N14 -139.9(5) . . . . no
N14 C47 C48 C49 -1.1(6) . . . . no
C46 C47 C48 C49 179.9(4) . . . . no
C47 C48 C49 N15 0.0(6) . . . . no
C47 C48 C49 C54 178.0(5) . . . . no
C48 C49 C54 C56 101.9(6) . . . . no
C48 C49 C54 C55 -17.2(7) . . . . no
N15 C49 C54 C55 160.4(5) . . . . no
N15 C49 C54 C56 -80.5(6) . . . . no
N15 C49 C54 C57 41.0(7) . . . . no
C48 C49 C54 C57 -136.6(5) . . . . no
N16 C58 C69 C70 -24.9(7) . . . . no
C59 C58 C69 C71 40.0(9) . . . . no
C69 C58 C59 C60 174.8(6) . . . . no
N16 C58 C69 C72 93.8(7) . . . . no
N16 C58 C59 C60 -0.6(6) . . . . no
N16 C58 C69 C71 -145.3(6) . . . . no
C59 C58 C69 C72 -80.9(7) . . . . no
C59 C58 C69 C70 160.4(6) . . . . no
C58 C59 C60 N17 0.5(6) . . . . no
C58 C59 C60 C61 179.7(6) . . . . no
C59 C60 C61 N18 174.6(6) . . . . no
N17 C60 C61 C62 174.8(5) . . . . no
C59 C60 C61 C62 -4.5(10) . . . . no
N17 C60 C61 N18 -6.2(7) . . . . no
N18 C61 C62 C63 0.4(8) . . . . no
C60 C61 C62 C63 179.4(5) . . . . no
C61 C62 C63 C64 -1.6(8) . . . . no
C62 C63 C64 C65 1.1(8) . . . . no
C63 C64 C65 N18 0.6(8) . . . . no
C63 C64 C65 C66 178.8(5) . . . . no
C64 C65 C66 C67 11.5(10) . . . . no
N18 C65 C66 C67 -170.2(6) . . . . no
C64 C65 C66 N19 -171.3(5) . . . . no
N18 C65 C66 N19 7.0(7) . . . . no
N19 C66 C67 C68 0.9(6) . . . . no
C65 C66 C67 C68 178.2(6) . . . . no
C66 C67 C68 C73 178.7(5) . . . . no
C66 C67 C68 N20 0.0(6) . . . . no
C67 C68 C73 C76 152.1(5) . . . . no
N20 C68 C73 C76 -29.4(8) . . . . no
N20 C68 C73 C75 -148.4(5) . . . . no
N20 C68 C73 C74 93.5(6) . . . . no
C67 C68 C73 C75 33.1(7) . . . . no
C67 C68 C73 C74 -85.0(7) . . . . no
N21 C77 C78 C79 0.7(7) . . . . no
N21 C77 C88 C89 55.4(9) . . . . no
C78 C77 C88 C90 -3.7(11) . . . . no
C88 C77 C78 C79 179.6(7) . . . . no
C78 C77 C88 C89 -123.4(8) . . . . no
C78 C77 C88 C91 119.0(8) . . . . no
N21 C77 C88 C90 175.2(7) . . . . no
N21 C77 C88 C91 -62.2(9) . . . . no
C77 C78 C79 C80 -176.8(6) . . . . no
C77 C78 C79 N22 -0.7(7) . . . . no
C78 C79 C80 N23 174.0(6) . . . . no
C78 C79 C80 C81 -5.0(10) . . . . no
N22 C79 C80 N23 -1.9(7) . . . . no
N22 C79 C80 C81 179.2(6) . . . . no
N23 C80 C81 C82 1.8(9) . . . . no
C79 C80 C81 C82 -179.4(6) . . . . no
C80 C81 C82 C83 -0.7(10) . . . . no
C81 C82 C83 C84 -0.8(10) . . . . no
C82 C83 C84 C85 -175.5(6) . . . . no
C82 C83 C84 N23 1.3(9) . . . . no
C83 C84 C85 N24 -180.0(6) . . . . no
N23 C84 C85 C86 -167.0(6) . . . . no
C83 C84 C85 C86 10.0(10) . . . . no
N23 C84 C85 N24 3.1(7) . . . . no
C84 C85 C86 C87 170.5(6) . . . . no
N24 C85 C86 C87 0.0(6) . . . . no
C85 C86 C87 C92 -176.5(6) . . . . no
C85 C86 C87 N25 0.7(6) . . . . no
C86 C87 C92 C93 151.7(6) . . . . no
N25 C87 C92 C94 97.5(7) . . . . no
N25 C87 C92 C95 -145.1(6) . . . . no
C86 C87 C92 C94 -85.7(8) . . . . no
C86 C87 C92 C95 31.7(9) . . . . no
N25 C87 C92 C93 -25.1(8) . . . . no
C106 C104 C107 O31 16(3) . . . . no
C107 C104 C106 C105 -1(2) . . . . no
O31 C105 C106 C104 -16(3) . . . . no
C99 C96 C97 C98 3(3) . . . . no
C97 C96 C99 O1 21(2) . . . . no
C96 C97 C98 O1 -27(2) . . . . no
O2 C100 C101 C102 -22.0(11) . . . . no
C100 C101 C102 C103 6.8(14) . . . . no
C101 C102 C103 O2 10.4(13) . . . . no
C110 C108 C109 O4 13.0(11) . . . . no
C109 C108 C110 C111 -23.9(11) . . . . no
C108 C110 C111 O4 26.0(10) . . . . no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 05/03/14 at 12:39:00
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CO   (    1 ,X'S,U'S)  UNTIL CO   (    4 ) 
CONT O    (    1 ,X'S,U[ISO])  UNTIL O    (   31 ) 
CONT N    (    1 ,X'S,U'S)  UNTIL C    (   12 ) 
CONT C    (   13 ,X'S,U'S)  UNTIL C    (   15 ) 
CONT C    (   16 ,X'S,U'S)  UNTIL C    (   95 ) 
CONT C    (   96 ,X'S,U[ISO])  UNTIL C    (  111 ) 
CONT C    (  131 ,X'S,U'S)  UNTIL C    (  151 ) 
CONT H    (  102 ,X'S)  UNTIL H    (  161 ) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
SUMFIX PART(1003,OCC) AND PART(1004,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) H   ( 533,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) H   ( 702,X'S) H   ( 703,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) H   ( 713,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) H   ( 723,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) H   ( 743,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) H   ( 753,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) H   ( 763,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) H   ( 892,X'S) H   ( 893,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 902,X'S) H   ( 903,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 912,X'S) H   ( 913,X'S) 
RIDE C   (  93,X'S) H   ( 931,X'S) H   ( 932,X'S) H   ( 933,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) H   ( 942,X'S) H   ( 943,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 952,X'S) H   ( 953,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) H   ( 962,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) H   ( 972,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) H   ( 982,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) H   ( 992,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) H   (1002,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) H   (1032,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) H   (1052,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) H   (1062,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) H   (1072,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) H   (1092,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) H   (1102,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) H   (1313,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) H   (1413,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) H   (1512,X'S) H   (1513,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 05/03/14 at 12:39:00
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.01, 0.1 FOR 
CONT C(105) O(3) C(107) AND 
CONT C(107) O(3) C(105) AND 
CONT C(105) O(31) C(107) AND 
CONT C(107) O(31) C(105) 
SAME 0.01, 0.1 FOR 
CONT C(12) C(1) C(13) C(14) C(15) AND 
CONT C(12) C(1) C(14) C(15) C(13) AND 
CONT C(12) C(1) C(131) C(141) C(151) AND 
CONT C(12) C(1) C(141) C(151) C(131) 
RESTRAIN 0.0, 0.001 = O(3,U[ISO]) - O(31,U[ISO]) 
RESTRAIN 0.0, 0.001 = C(104,U[ISO]) - C(105,U[ISO]) 
RESTRAIN 0.0, 0.001 = C(14,U[11]) - C(14,U[22]) 
RESTRAIN 0.0, 0.001 = C(97,U[ISO]) - C(98,U[ISO]) 
DISTANCE 1.450000 , 0.005000 = O(3) TO C(107) 
U(IJ)'S  0.0, 0.005000 = C(12) TO C(13) 
U(IJ)'S  0.0, 0.005000 = C(12) TO C(14) 
U(IJ)'S  0.0, 0.005000 = C(13) TO C(15) 
U(IJ)'S  0.0, 0.005000 = C(15) TO C(151) 
U(IJ)'S  0.0, 0.005000 = C(13) TO C(131) 
RESTRAIN 0.0, 0.001 = C(110,U[ISO]) - C(111,U[ISO]) 
END                                                                             
;
_vrf_PLAT601_14006               
;
RESPONSE: Voids created by loss of solvent. No plausible solvent model 
available at residual electron density > 0.5e-.
;
####################################################################### 
# 
# 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_14012
_audit_block_doi                 10.5517/ccdc.csd.cc1q63z0
_database_code_depnum_ccdc_archive 'CCDC 1584812'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT04253A 2018
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'mo_14012_0m in P2(1)/n'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   15.3155(8)
_cell_length_b                   15.2918(8)
_cell_length_c                   25.7324(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.336(2)
_cell_angle_gamma                90
_cell_volume                     6021.6(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C56 H82 Cl1 Co2 Li1 N10 O4.50 
# Dc =      1.24 Fooo =   2392.00 Mu =      6.47 M =   1127.59
# Found Formula = C56.00 H82.00 Cl1 Co2 Li1 N10 O4.50 
# Dc =      1.24 FOOO =   2392.00 Mu =      6.47 M =   1127.59

_chemical_formula_sum            'C56.00 H82.00 Cl1 Co2 Li1 N10 O4.50'
_chemical_formula_moiety         'C56.00 H82.00 Cl1 Co2 Li1 N10 O4.50'
_chemical_compound_source        ?
_chemical_formula_weight         1127.59


_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    150

_exptl_crystal_description       acicular
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_max          0.551

_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2392.001
_exptl_absorpt_coefficient_mu    0.647

# Sheldrick geometric approximatio 0.93 0.94 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            27971
_reflns_number_total             10603
_diffrn_reflns_av_R_equivalents  0.034
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10603 
# Theoretical number of reflections is about 21507 


_diffrn_reflns_theta_min         1.521
_diffrn_reflns_theta_max         25.123
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        25.123
_diffrn_measured_fraction_theta_full 0.985


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       30
_reflns_limit_h_min              -18
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              30

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.01
_refine_diff_density_max         1.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         10557
_refine_ls_number_restraints     223
_refine_ls_number_parameters     634
_oxford_refine_ls_R_factor_ref   0.1091
_refine_ls_wR_factor_ref         0.2447
_refine_ls_goodness_of_fit_ref   1.0047
_refine_ls_shift/su_max          0.0262751
_refine_ls_shift/su_mean         0.0009370


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        10560
_refine_ls_R_factor_all          0.1091
_refine_ls_wR_factor_all         0.2449

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7715
_refine_ls_R_factor_gt           0.0824
_refine_ls_wR_factor_gt          0.2187

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +29.45P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.82863(5) -0.01546(5) 0.57387(3) 0.0371 1.0000 Uani . . . . . .
Co2 Co 0.74420(5) 0.18321(5) 0.54909(3) 0.0339 1.0000 Uani . . . . . .
Cl1 Cl 0.71285(9) 0.03395(8) 0.51023(6) 0.0403 1.0000 Uani . . . . . .
O1 O 0.6457(4) -0.1704(8) 0.4562(3) 0.059(2) 0.69(3) Uiso D . P 1 10 .
O2 O 0.5468(3) -0.1054(3) 0.55475(19) 0.0629(13) 1.0000 Uiso D . . . . .
O3 O 0.4854(6) 0.1681(6) 0.7572(3) 0.145(3) 1.0000 Uiso D . . . . .
O4 O 0.2496(19) 0.3911(14) 0.7949(9) 0.194(7) 0.52(3) Uiso D . P 1 7 .
O5 O 0.4782(10) 0.3551(10) 0.2004(7) 0.136(6) 0.5000 Uiso D . . . . .
O11 O 0.6454(6) -0.1440(12) 0.4445(6) 0.042(4) 0.31(3) Uiso D . P 1 9 .
O41 O 0.2289(10) 0.4213(17) 0.7657(16) 0.214(9) 0.48(3) Uiso D . P 1 8 .
N1 N 0.7443(4) -0.1999(3) 0.5603(3) 0.0604 1.0000 Uani . . . . . .
N2 N 0.8146(3) -0.1454(3) 0.5635(2) 0.0480 1.0000 Uani . . . . . .
N3 N 0.9558(3) -0.0578(3) 0.57348(18) 0.0364 1.0000 Uani . . . . . .
N4 N 0.9000(3) 0.0957(3) 0.56175(18) 0.0340 1.0000 Uani . . . . . .
N5 N 0.8773(3) 0.1815(3) 0.55843(18) 0.0356 1.0000 Uani . . . . . .
N6 N 0.7208(3) 0.2944(3) 0.44757(19) 0.0405 1.0000 Uani . . . . . .
N7 N 0.7026(3) 0.2737(3) 0.49715(18) 0.0354 1.0000 Uani . . . . . .
N8 N 0.6581(3) 0.2538(3) 0.59242(18) 0.0350 1.0000 Uani . . . . . .
N9 N 0.7337(3) 0.1140(3) 0.61874(19) 0.0383 1.0000 Uani . . . . . .
N10 N 0.7674(3) 0.0368(3) 0.6359(2) 0.0418 1.0000 Uani . . . . . .
C1 C 0.7742(4) -0.2819(3) 0.5666(3) 0.0593 1.0000 Uani D U . . . .
C2 C 0.8648(4) -0.2806(4) 0.5730(3) 0.0515 1.0000 Uani . . . . . .
C3 C 0.8883(4) -0.1939(4) 0.5712(2) 0.0414 1.0000 Uani . . . . . .
C4 C 0.9701(4) -0.1445(4) 0.5738(2) 0.0382 1.0000 Uani . . . . . .
C5 C 1.0541(4) -0.1763(4) 0.5735(2) 0.0407 1.0000 Uani . . . . . .
C6 C 1.1220(4) -0.1179(4) 0.5710(2) 0.0426 1.0000 Uani . . . . . .
C7 C 1.1066(4) -0.0287(4) 0.5682(2) 0.0385 1.0000 Uani . . . . . .
C8 C 1.0213(4) 0.0003(3) 0.5697(2) 0.0346 1.0000 Uani . . . . . .
C9 C 0.9875(3) 0.0899(3) 0.5647(2) 0.0319 1.0000 Uani . . . . . .
C10 C 1.0228(4) 0.1731(3) 0.5635(2) 0.0367 1.0000 Uani . . . . . .
C11 C 0.9519(4) 0.2296(3) 0.5605(2) 0.0355 1.0000 Uani . . . . . .
C12 C 0.7092(3) -0.3576(3) 0.5697(2) 0.0585 0.702(14) Uani D . P 1 4 .
C13 C 0.6565(6) -0.3479(6) 0.6179(4) 0.0801 0.702(14) Uani D U P 1 4 .
C14 C 0.6473(6) -0.3569(6) 0.5215(4) 0.0775 0.702(14) Uani D . P 1 4 .
C15 C 0.7583(5) -0.4437(4) 0.5722(4) 0.0640 0.702(14) Uani D . P 1 4 .
C16 C 0.9508(4) 0.3288(4) 0.5619(3) 0.0416 1.0000 Uani . . . . . .
C17 C 0.9221(5) 0.3675(4) 0.5094(3) 0.0555 1.0000 Uani . . . . . .
C18 C 0.8872(5) 0.3592(4) 0.6031(3) 0.0550 1.0000 Uani . . . . . .
C19 C 1.0417(4) 0.3625(4) 0.5769(3) 0.0625 1.0000 Uani . . . . . .
C20 C 0.6777(4) 0.3680(3) 0.43569(19) 0.0420 1.0000 Uani D . . . . .
C21 C 0.6303(4) 0.3961(4) 0.4775(2) 0.0416 1.0000 Uani . . . . . .
C22 C 0.6484(3) 0.3355(4) 0.5159(2) 0.0356 1.0000 Uani . . . . . .
C23 C 0.6229(4) 0.3249(4) 0.5691(2) 0.0391 1.0000 Uani . . . . . .
C24 C 0.5686(4) 0.3787(4) 0.5974(3) 0.0485 1.0000 Uani . . . . . .
C25 C 0.5513(4) 0.3562(4) 0.6477(3) 0.0535 1.0000 Uani . . . . . .
C26 C 0.5866(4) 0.2810(4) 0.6707(3) 0.0475 1.0000 Uani . . . . . .
C27 C 0.6419(4) 0.2302(4) 0.6411(2) 0.0377 1.0000 Uani . . . . . .
C28 C 0.6853(4) 0.1483(4) 0.6556(2) 0.0398 1.0000 Uani . . . . . .
C29 C 0.6873(4) 0.0918(4) 0.6988(3) 0.0493 1.0000 Uani . . . . . .
C30 C 0.7407(4) 0.0228(3) 0.6844(2) 0.0546 1.0000 Uani D U . . . .
C31 C 0.6763(8) 0.4107(8) 0.3824(3) 0.053(9) 0.34(2) Uiso D . P 1 2 .
C32 C 0.5834(11) 0.4101(17) 0.3587(6) 0.077(8) 0.34(2) Uiso D . P 1 2 .
C33 C 0.708(2) 0.5048(10) 0.3875(7) 0.088(10) 0.34(2) Uiso D . P 1 2 .
C34 C 0.7360(16) 0.3605(17) 0.3470(5) 0.085(12) 0.34(2) Uiso D . P 1 2 .
C35 C 0.7561(6) -0.0620(4) 0.7135(3) 0.0541 0.51(3) Uani D U P 1 6 .
C36 C 0.8486(9) -0.0941(9) 0.7053(6) 0.0538 0.51(3) Uani D U P 1 6 .
C37 C 0.6912(12) -0.1305(6) 0.6934(5) 0.0642 0.51(3) Uani D U P 1 6 .
C38 C 0.7444(10) -0.0475(8) 0.7712(3) 0.0611 0.51(3) Uani D U P 1 6 .
C39 C 0.7311(3) -0.1834(11) 0.4343(4) 0.091(5) 0.69(3) Uiso D . P 1 10 .
C40 C 0.7211(5) -0.2121(8) 0.3807(4) 0.135(5) 1.0000 Uiso D . . . . .
C41 C 0.6335(6) -0.2406(7) 0.3712(3) 0.112(4) 1.0000 Uiso D . . . . .
C42 C 0.5843(4) -0.1941(6) 0.4137(3) 0.092(3) 1.0000 Uiso D . . . . .
C43 C 0.5235(6) -0.0289(5) 0.5836(4) 0.101(3) 1.0000 Uiso D . . . . .
C44 C 0.4503(9) -0.0536(9) 0.6158(5) 0.128(4) 1.0000 Uiso . . . . . .
C45 C 0.4249(7) -0.1413(7) 0.6017(4) 0.098(3) 1.0000 Uiso . . . . . .
C46 C 0.4691(4) -0.1583(5) 0.5544(3) 0.071(2) 1.0000 Uiso D . . . . .
C47 C 0.4973(8) 0.1697(7) 0.8128(4) 0.118(4) 1.0000 Uiso D . . . . .
C48 C 0.5054(8) 0.0808(7) 0.8318(5) 0.106(3) 1.0000 Uiso . . . . . .
C49 C 0.4645(9) 0.0257(9) 0.7890(5) 0.130(4) 1.0000 Uiso . . . . . .
C50 C 0.4456(9) 0.0847(7) 0.7468(4) 0.133(5) 1.0000 Uiso D . . . . .
C51 C 0.2964(11) 0.4729(10) 0.7918(7) 0.172(6) 1.0000 Uiso D . . . . .
C52 C 0.3810(11) 0.4189(11) 0.7799(7) 0.166(6) 1.0000 Uiso D . . . . .
C53 C 0.3639(12) 0.3613(12) 0.7411(7) 0.173(7) 1.0000 Uiso D . . . . .
C54 C 0.2747(14) 0.3441(11) 0.7491(8) 0.200(8) 1.0000 Uiso D . . . . .
C55 C 0.5612(9) 0.3099(11) 0.2058(7) 0.080(5) 0.5000 Uiso D . . . . .
C56 C 0.5539(13) 0.2361(13) 0.2285(8) 0.092(6) 0.5000 Uiso D . . . . .
C57 C 0.4785(14) 0.2389(16) 0.2453(9) 0.108(7) 0.5000 Uiso D . . . . .
C58 C 0.4236(11) 0.3091(16) 0.2353(10) 0.125(8) 0.5000 Uiso D . . . . .
C121 C 0.7224(9) -0.3661(7) 0.5713(6) 0.092(10) 0.298(14) Uiso D . P 1 3 .
C131 C 0.727(2) -0.3971(15) 0.6274(7) 0.123(12) 0.298(14) Uiso D . P 1 3 .
C141 C 0.6278(9) -0.3502(15) 0.5541(13) 0.107(12) 0.298(14) Uiso D . P 1 3 .
C151 C 0.7608(17) -0.4362(9) 0.5369(11) 0.080(8) 0.298(14) Uiso D . P 1 3 .
C311 C 0.6929(4) 0.4141(4) 0.3845(2) 0.0503 0.66(2) Uani D . P 1 1 .
C321 C 0.6130(8) 0.4675(9) 0.3684(4) 0.0917 0.66(2) Uani D . P 1 1 .
C331 C 0.7715(8) 0.4744(8) 0.3909(4) 0.0867 0.66(2) Uani D . P 1 1 .
C341 C 0.7100(10) 0.3465(7) 0.3425(3) 0.0675 0.66(2) Uani D . P 1 1 .
C351 C 0.7720(8) -0.0584(5) 0.7146(4) 0.075(5) 0.49(3) Uiso D . P 1 5 .
C361 C 0.8713(9) -0.0648(13) 0.7137(8) 0.071(6) 0.49(3) Uiso D . P 1 5 .
C371 C 0.7315(16) -0.1400(6) 0.6896(8) 0.085(6) 0.49(3) Uiso D . P 1 5 .
C381 C 0.7448(15) -0.0519(12) 0.7706(4) 0.129(12) 0.49(3) Uiso D . P 1 5 .
C391 C 0.7209(7) -0.1416(11) 0.4140(8) 0.064(9) 0.31(3) Uiso D . P 1 9 .
H21 H 0.9022 -0.3300 0.5766 0.0584 1.0000 Uiso R . . . . .
H51 H 1.0644 -0.2375 0.5752 0.0502 1.0000 Uiso R . . . . .
H61 H 1.1802 -0.1396 0.5714 0.0502 1.0000 Uiso R . . . . .
H71 H 1.1533 0.0116 0.5652 0.0481 1.0000 Uiso R . . . . .
H101 H 1.0830 0.1882 0.5641 0.0438 1.0000 Uiso R . . . . .
H131 H 0.6159 -0.3946 0.6201 0.0898 0.702(14) Uiso R . P 1 4 .
H132 H 0.6952 -0.3484 0.6477 0.0898 0.702(14) Uiso R . P 1 4 .
H133 H 0.6258 -0.2938 0.6163 0.0898 0.702(14) Uiso R . P 1 4 .
H141 H 0.6067 -0.4037 0.5232 0.0885 0.702(14) Uiso R . P 1 4 .
H142 H 0.6803 -0.3631 0.4913 0.0885 0.702(14) Uiso R . P 1 4 .
H143 H 0.6167 -0.3029 0.5201 0.0885 0.702(14) Uiso R . P 1 4 .
H151 H 0.7183 -0.4910 0.5741 0.0744 0.702(14) Uiso R . P 1 4 .
H152 H 0.7967 -0.4440 0.6021 0.0744 0.702(14) Uiso R . P 1 4 .
H153 H 0.7911 -0.4496 0.5418 0.0744 0.702(14) Uiso R . P 1 4 .
H171 H 0.9215 0.4295 0.5114 0.0678 1.0000 Uiso R . . . . .
H172 H 0.9617 0.3495 0.4841 0.0678 1.0000 Uiso R . . . . .
H173 H 0.8651 0.3469 0.5000 0.0678 1.0000 Uiso R . . . . .
H181 H 0.8854 0.4212 0.6038 0.0628 1.0000 Uiso R . . . . .
H182 H 0.9073 0.3380 0.6362 0.0628 1.0000 Uiso R . . . . .
H183 H 0.8303 0.3370 0.5951 0.0628 1.0000 Uiso R . . . . .
H191 H 1.0421 0.4246 0.5776 0.0704 1.0000 Uiso R . . . . .
H192 H 1.0579 0.3406 0.6105 0.0704 1.0000 Uiso R . . . . .
H193 H 1.0820 0.3423 0.5525 0.0704 1.0000 Uiso R . . . . .
H211 H 0.5947 0.4468 0.4792 0.0511 1.0000 Uiso R . . . . .
H241 H 0.5443 0.4299 0.5817 0.0587 1.0000 Uiso R . . . . .
H251 H 0.5144 0.3932 0.6668 0.0614 1.0000 Uiso R . . . . .
H261 H 0.5746 0.2647 0.7053 0.0592 1.0000 Uiso R . . . . .
H291 H 0.6590 0.0993 0.7307 0.0589 1.0000 Uiso R . . . . .
H321 H 0.5808 0.4387 0.3259 0.0600 0.34(2) Uiso R . P 1 2 .
H322 H 0.5482 0.4409 0.3822 0.0600 0.34(2) Uiso R . P 1 2 .
H323 H 0.5623 0.3520 0.3547 0.0600 0.34(2) Uiso R . P 1 2 .
H331 H 0.7063 0.5339 0.3549 0.0953 0.34(2) Uiso R . P 1 2 .
H332 H 0.7667 0.5030 0.4012 0.0953 0.34(2) Uiso R . P 1 2 .
H333 H 0.6727 0.5354 0.4110 0.0953 0.34(2) Uiso R . P 1 2 .
H341 H 0.7343 0.3888 0.3141 0.1039 0.34(2) Uiso R . P 1 2 .
H342 H 0.7945 0.3590 0.3608 0.1039 0.34(2) Uiso R . P 1 2 .
H343 H 0.7146 0.3025 0.3431 0.1039 0.34(2) Uiso R . P 1 2 .
H361 H 0.8585 -0.1487 0.7221 0.0721 0.51(3) Uiso R . P 1 6 .
H362 H 0.8852 -0.0509 0.7213 0.0721 0.51(3) Uiso R . P 1 6 .
H363 H 0.8615 -0.0992 0.6696 0.0721 0.51(3) Uiso R . P 1 6 .
H371 H 0.7002 -0.1854 0.7102 0.0748 0.51(3) Uiso R . P 1 6 .
H372 H 0.6319 -0.1134 0.6961 0.0748 0.51(3) Uiso R . P 1 6 .
H373 H 0.7043 -0.1356 0.6578 0.0748 0.51(3) Uiso R . P 1 6 .
H381 H 0.7536 -0.1018 0.7884 0.0734 0.51(3) Uiso R . P 1 6 .
H382 H 0.7812 -0.0043 0.7871 0.0734 0.51(3) Uiso R . P 1 6 .
H383 H 0.6851 -0.0304 0.7737 0.0734 0.51(3) Uiso R . P 1 6 .
H411 H 0.6347 -0.3002 0.3816 0.1394 1.0000 Uiso R . . . . .
H412 H 0.6100 -0.2362 0.3366 0.1394 1.0000 Uiso R . . . . .
H421 H 0.5390 -0.2296 0.4264 0.1135 1.0000 Uiso R . . . . .
H422 H 0.5596 -0.1442 0.3967 0.1135 1.0000 Uiso R . . . . .
H431 H 0.5714 -0.0077 0.6046 0.1279 1.0000 Uiso R . . . . .
H432 H 0.5038 0.0156 0.5601 0.1279 1.0000 Uiso R . . . . .
H441 H 0.4704 -0.0556 0.6512 0.1589 1.0000 Uiso R . . . . .
H442 H 0.4023 -0.0144 0.6122 0.1589 1.0000 Uiso R . . . . .
H451 H 0.4407 -0.1822 0.6282 0.1180 1.0000 Uiso R . . . . .
H452 H 0.3632 -0.1414 0.5959 0.1180 1.0000 Uiso R . . . . .
H461 H 0.4830 -0.2188 0.5543 0.0862 1.0000 Uiso R . . . . .
H462 H 0.4328 -0.1447 0.5247 0.0862 1.0000 Uiso R . . . . .
H471 H 0.5476 0.2027 0.8232 0.1432 1.0000 Uiso R . . . . .
H472 H 0.4472 0.1949 0.8275 0.1432 1.0000 Uiso R . . . . .
H481 H 0.4795 0.0713 0.8642 0.1263 1.0000 Uiso R . . . . .
H482 H 0.5658 0.0668 0.8349 0.1263 1.0000 Uiso R . . . . .
H491 H 0.4140 0.0001 0.8029 0.1544 1.0000 Uiso R . . . . .
H492 H 0.5040 -0.0191 0.7798 0.1544 1.0000 Uiso R . . . . .
H501 H 0.3839 0.0907 0.7432 0.1820 1.0000 Uiso R . . . . .
H502 H 0.4668 0.0587 0.7163 0.1820 1.0000 Uiso R . . . . .
H511 H 0.3009 0.4954 0.8263 0.2122 1.0000 Uiso R . . . . .
H512 H 0.2757 0.5175 0.7688 0.2122 1.0000 Uiso R . . . . .
H521 H 0.4154 0.4031 0.8100 0.2251 1.0000 Uiso R . . . . .
H522 H 0.4108 0.4622 0.7610 0.2251 1.0000 Uiso R . . . . .
H531 H 0.3996 0.3148 0.7542 0.2577 1.0000 Uiso R . . . . .
H532 H 0.3794 0.3747 0.7066 0.2577 1.0000 Uiso R . . . . .
H541 H 0.2694 0.2836 0.7567 0.2223 1.0000 Uiso R . . . . .
H542 H 0.2458 0.3564 0.7166 0.2223 1.0000 Uiso R . . . . .
H551 H 0.5976 0.3432 0.2292 0.0870 0.5000 Uiso R . . . . .
H552 H 0.5900 0.3014 0.1742 0.0870 0.5000 Uiso R . . . . .
H561 H 0.5999 0.2168 0.2516 0.1101 0.5000 Uiso R . . . . .
H562 H 0.5443 0.1941 0.2016 0.1101 0.5000 Uiso R . . . . .
H571 H 0.4934 0.2567 0.2799 0.1457 0.5000 Uiso R . . . . .
H572 H 0.4490 0.1843 0.2459 0.1457 0.5000 Uiso R . . . . .
H581 H 0.3982 0.3456 0.2605 0.1594 0.5000 Uiso R . . . . .
H582 H 0.3787 0.2824 0.2143 0.1594 0.5000 Uiso R . . . . .
H1311 H 0.6969 -0.4510 0.6313 0.1589 0.298(14) Uiso R . P 1 3 .
H1312 H 0.7870 -0.4048 0.6365 0.1589 0.298(14) Uiso R . P 1 3 .
H1313 H 0.7027 -0.3543 0.6495 0.1589 0.298(14) Uiso R . P 1 3 .
H1411 H 0.5973 -0.4039 0.5576 0.1324 0.298(14) Uiso R . P 1 3 .
H1412 H 0.6040 -0.3076 0.5764 0.1324 0.298(14) Uiso R . P 1 3 .
H1413 H 0.6220 -0.3308 0.5191 0.1324 0.298(14) Uiso R . P 1 3 .
H1511 H 0.7311 -0.4903 0.5403 0.0923 0.298(14) Uiso R . P 1 3 .
H1512 H 0.8209 -0.4438 0.5462 0.0923 0.298(14) Uiso R . P 1 3 .
H1513 H 0.7547 -0.4166 0.5019 0.0923 0.298(14) Uiso R . P 1 3 .
H3211 H 0.6224 0.4964 0.3364 0.1078 0.66(2) Uiso R . P 1 1 .
H3212 H 0.6015 0.5096 0.3944 0.1078 0.66(2) Uiso R . P 1 1 .
H3213 H 0.5645 0.4290 0.3642 0.1078 0.66(2) Uiso R . P 1 1 .
H3311 H 0.7818 0.5033 0.3591 0.1099 0.66(2) Uiso R . P 1 1 .
H3312 H 0.7596 0.5165 0.4169 0.1099 0.66(2) Uiso R . P 1 1 .
H3313 H 0.8217 0.4415 0.4015 0.1099 0.66(2) Uiso R . P 1 1 .
H3411 H 0.7199 0.3747 0.3104 0.0862 0.66(2) Uiso R . P 1 1 .
H3412 H 0.7603 0.3138 0.3532 0.0862 0.66(2) Uiso R . P 1 1 .
H3413 H 0.6613 0.3083 0.3383 0.0862 0.66(2) Uiso R . P 1 1 .
H3611 H 0.8926 -0.1122 0.7344 0.0829 0.49(3) Uiso R . P 1 5 .
H3612 H 0.9004 -0.0125 0.7244 0.0829 0.49(3) Uiso R . P 1 5 .
H3613 H 0.8818 -0.0760 0.6782 0.0829 0.49(3) Uiso R . P 1 5 .
H3711 H 0.7521 -0.1879 0.7103 0.1080 0.49(3) Uiso R . P 1 5 .
H3712 H 0.6705 -0.1329 0.6936 0.1080 0.49(3) Uiso R . P 1 5 .
H3713 H 0.7424 -0.1511 0.6541 0.1080 0.49(3) Uiso R . P 1 5 .
Li1 Li 0.6530(8) -0.1231(8) 0.5235(6) 0.0674 1.0000 Uani . . . . . .
H3811 H 0.7644 -0.1024 0.7892 0.1471 0.49(3) Uiso R . P 1 5 .
H3812 H 0.7698 -0.0012 0.7865 0.1471 0.49(3) Uiso R . P 1 5 .
H3813 H 0.6829 -0.0484 0.7711 0.1471 0.49(3) Uiso R . P 1 5 .
H3911 H 0.7747 -0.1316 0.4327 0.0908 0.31(3) Uiso R . P 1 9 .
H3912 H 0.7084 -0.0934 0.3916 0.0908 0.31(3) Uiso R . P 1 9 .
H401 H 0.7614 -0.2581 0.3751 0.1591 0.69(3) Uiso R . P 1 10 .
H402 H 0.7325 -0.1648 0.3581 0.1591 0.69(3) Uiso R . P 1 10 .
H403 H 0.7547 -0.2547 0.3995 0.1591 0.31(3) Uiso R . P 1 9 .
H404 H 0.7469 -0.2007 0.3485 0.1591 0.31(3) Uiso R . P 1 9 .
H391 H 0.7598 -0.2291 0.4533 0.1108 0.69(3) Uiso R . P 1 10 .
H392 H 0.7653 -0.1316 0.4370 0.1108 0.69(3) Uiso R . P 1 10 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.058633(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . Cl1 . 2.4821(16) yes
Co1 . N2 . 2.015(5) yes
Co1 . N3 . 2.053(5) yes
Co1 . N4 . 2.051(5) yes
Co1 . N10 . 2.046(5) yes
Co2 . Cl1 . 2.5302(15) yes
Co2 . N5 . 2.043(5) yes
Co2 . N7 . 2.009(5) yes
Co2 . N8 . 2.065(5) yes
Co2 . N9 . 2.093(5) yes
O1 . C39 . 1.458(4) yes
O1 . C42 . 1.459(5) yes
O2 . C43 . 1.437(5) yes
O2 . C46 . 1.440(5) yes
O2 . Li1 . 1.863(14) yes
O3 . C47 . 1.435(5) yes
O3 . C50 . 1.435(5) yes
O4 . C51 . 1.446(5) yes
O4 . C54 . 1.446(5) yes
O5 . C55 . 1.450(6) yes
O5 . C58 . 1.435(6) yes
O11 . C42 . 1.424(5) yes
O11 . C391 . 1.425(4) yes
O41 . C51 . 1.446(5) yes
O41 . C54 . 1.446(5) yes
N1 . N2 . 1.361(7) yes
N1 . C1 . 1.341(7) yes
N2 . C3 . 1.358(7) yes
N3 . C4 . 1.344(7) yes
N3 . C8 . 1.346(7) yes
N4 . N5 . 1.360(6) yes
N4 . C9 . 1.342(7) yes
N5 . C11 . 1.358(7) yes
N6 . N7 . 1.355(7) yes
N6 . C20 . 1.335(7) yes
N7 . C22 . 1.361(7) yes
N8 . C23 . 1.345(7) yes
N8 . C27 . 1.336(7) yes
N9 . N10 . 1.355(6) yes
N9 . C28 . 1.335(7) yes
N10 . C30 . 1.347(7) yes
C1 . C2 . 1.391(9) yes
C1 . C121 . 1.519(7) yes
C1 . C2 . 1.391(9) yes
C1 . C12 . 1.531(6) yes
C2 . C3 . 1.376(8) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.462(8) yes
C4 . C5 . 1.376(8) yes
C5 . C6 . 1.375(9) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.385(8) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.383(8) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.468(7) yes
C9 . C10 . 1.384(8) yes
C10 . C11 . 1.387(8) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.517(7) yes
C12 . C13 . 1.515(6) yes
C12 . C14 . 1.529(6) yes
C12 . C15 . 1.516(6) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.523(9) yes
C16 . C18 . 1.541(9) yes
C16 . C19 . 1.519(9) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.390(8) yes
C20 . C311 . 1.519(6) yes
C20 . C21 . 1.390(8) yes
C20 . C31 . 1.517(7) yes
C21 . C22 . 1.375(8) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.448(8) yes
C23 . C24 . 1.395(8) yes
C24 . C25 . 1.376(9) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.393(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.397(8) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.459(8) yes
C28 . C29 . 1.407(8) yes
C29 . C30 . 1.394(8) yes
C29 . H291 . 0.950 no
C30 . C351 . 1.531(6) yes
C30 . C35 . 1.511(6) yes
C31 . C32 . 1.526(7) yes
C31 . C33 . 1.523(7) yes
C31 . C34 . 1.524(7) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.522(6) yes
C35 . C37 . 1.521(7) yes
C35 . C38 . 1.520(6) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.450(7) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.422(6) yes
C40 . C391 . 1.377(8) yes
C40 . H403 . 0.950 no
C40 . H404 . 0.950 no
C40 . C41 . 1.422(6) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.527(8) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.470(14) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.439(16) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . C46 . 1.439(12) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C47 . C48 . 1.449(14) yes
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C48 . C49 . 1.503(16) yes
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C49 . C50 . 1.433(16) yes
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C51 . C52 . 1.577(19) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . C52 . 1.577(19) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.351(17) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.41(2) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.277(19) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C56 . C57 . 1.25(2) yes
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C57 . C58 . 1.38(3) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C121 . C131 . 1.519(7) yes
C121 . C141 . 1.518(7) yes
C121 . C151 . 1.522(7) yes
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
C311 . C321 . 1.514(6) yes
C311 . C331 . 1.520(6) yes
C311 . C341 . 1.527(6) yes
C321 . H3211 . 0.950 no
C321 . H3212 . 0.950 no
C321 . H3213 . 0.950 no
C331 . H3311 . 0.950 no
C331 . H3312 . 0.950 no
C331 . H3313 . 0.950 no
C341 . H3411 . 0.950 no
C341 . H3412 . 0.950 no
C341 . H3413 . 0.950 no
C351 . C361 . 1.524(7) yes
C351 . C371 . 1.524(7) yes
C351 . C381 . 1.521(7) yes
C361 . H3611 . 0.950 no
C361 . H3612 . 0.950 no
C361 . H3613 . 0.950 no
C371 . H3711 . 0.950 no
C371 . H3712 . 0.950 no
C371 . H3713 . 0.950 no
C381 . H3811 . 0.950 no
C381 . H3812 . 0.950 no
C381 . H3813 . 0.950 no
C391 . H3911 . 0.950 no
C391 . H3912 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Co1 . N2 . 98.23(15) yes
Cl1 . Co1 . N3 . 138.18(14) yes
N2 . Co1 . N3 . 77.58(19) yes
Cl1 . Co1 . N4 . 91.04(13) yes
N2 . Co1 . N4 . 148.4(2) yes
N3 . Co1 . N4 . 75.47(18) yes
Cl1 . Co1 . N10 . 93.31(15) yes
N2 . Co1 . N10 . 116.0(2) yes
N3 . Co1 . N10 . 126.3(2) yes
N4 . Co1 . N10 . 93.36(18) yes
Cl1 . Co2 . N5 . 101.98(13) yes
Cl1 . Co2 . N7 . 107.95(14) yes
N5 . Co2 . N7 . 112.02(18) yes
Cl1 . Co2 . N8 . 124.72(13) yes
N5 . Co2 . N8 . 126.80(18) yes
N7 . Co2 . N8 . 78.89(18) yes
Cl1 . Co2 . N9 . 82.10(14) yes
N5 . Co2 . N9 . 90.23(19) yes
N7 . Co2 . N9 . 152.17(18) yes
N8 . Co2 . N9 . 74.26(18) yes
Co1 . Cl1 . Co2 . 83.96(5) yes
C39 . O1 . C42 . 103.72(6) yes
C43 . O2 . C46 . 103.71(6) yes
C43 . O2 . Li1 . 125.5(5) yes
C46 . O2 . Li1 . 130.7(5) yes
C47 . O3 . C50 . 103.69(6) yes
C51 . O4 . C54 . 103.68(6) yes
C55 . O5 . C58 . 103.69(6) yes
C42 . O11 . C391 . 103.67(6) yes
C51 . O41 . C54 . 103.68(6) yes
N2 . N1 . C1 . 107.5(5) yes
Co1 . N2 . N1 . 133.8(4) yes
Co1 . N2 . C3 . 115.8(4) yes
N1 . N2 . C3 . 108.9(5) yes
Co1 . N3 . C4 . 117.7(4) yes
Co1 . N3 . C8 . 120.1(3) yes
C4 . N3 . C8 . 122.0(5) yes
Co1 . N4 . N5 . 132.3(3) yes
Co1 . N4 . C9 . 118.2(3) yes
N5 . N4 . C9 . 108.6(4) yes
Co2 . N5 . N4 . 105.7(3) yes
Co2 . N5 . C11 . 146.3(4) yes
N4 . N5 . C11 . 108.0(4) yes
N7 . N6 . C20 . 107.1(4) yes
Co2 . N7 . N6 . 135.7(3) yes
Co2 . N7 . C22 . 115.1(4) yes
N6 . N7 . C22 . 108.9(4) yes
Co2 . N8 . C23 . 115.8(4) yes
Co2 . N8 . C27 . 120.8(4) yes
C23 . N8 . C27 . 123.3(5) yes
Co2 . N9 . N10 . 132.6(4) yes
Co2 . N9 . C28 . 118.3(4) yes
N10 . N9 . C28 . 109.0(5) yes
Co1 . N10 . N9 . 105.5(3) yes
Co1 . N10 . C30 . 145.8(4) yes
N9 . N10 . C30 . 108.3(4) yes
N1 . C1 . C2 . 109.6(5) yes
N1 . C1 . C121 . 128.7(7) yes
C2 . C1 . C121 . 121.6(7) yes
N1 . C1 . C2 . 109.6(5) yes
N1 . C1 . C12 . 119.6(4) yes
C2 . C1 . C12 . 130.7(4) yes
C1 . C2 . C3 . 105.7(5) yes
C1 . C2 . H21 . 126.6 no
C3 . C2 . H21 . 127.7 no
C2 . C3 . N2 . 108.3(5) yes
C2 . C3 . C4 . 136.1(6) yes
N2 . C3 . C4 . 115.5(5) yes
C3 . C4 . N3 . 111.7(5) yes
C3 . C4 . C5 . 128.1(5) yes
N3 . C4 . C5 . 120.0(6) yes
C4 . C5 . C6 . 118.7(5) yes
C4 . C5 . H51 . 120.1 no
C6 . C5 . H51 . 121.2 no
C5 . C6 . C7 . 120.9(5) yes
C5 . C6 . H61 . 118.9 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . C8 . 118.3(6) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . N3 . 119.8(5) yes
C7 . C8 . C9 . 128.9(5) yes
N3 . C8 . C9 . 111.2(5) yes
C8 . C9 . N4 . 114.5(5) yes
C8 . C9 . C10 . 136.3(5) yes
N4 . C9 . C10 . 109.1(5) yes
C9 . C10 . C11 . 105.6(5) yes
C9 . C10 . H101 . 127.0 no
C11 . C10 . H101 . 127.4 no
C10 . C11 . N5 . 108.7(5) yes
C10 . C11 . C16 . 129.1(5) yes
N5 . C11 . C16 . 122.2(5) yes
C1 . C12 . C13 . 109.67(6) yes
C1 . C12 . C14 . 109.69(6) yes
C13 . C12 . C14 . 109.26(7) yes
C1 . C12 . C15 . 109.66(6) yes
C13 . C12 . C15 . 109.26(7) yes
C14 . C12 . C15 . 109.27(7) yes
C12 . C13 . H131 . 110.3 no
C12 . C13 . H132 . 109.0 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 110.2 no
C12 . C14 . H142 . 109.3 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 109.0 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 110.1 no
C12 . C15 . H152 . 109.2 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 109.0 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 111.7(5) yes
C11 . C16 . C18 . 109.0(5) yes
C17 . C16 . C18 . 109.0(5) yes
C11 . C16 . C19 . 109.6(5) yes
C17 . C16 . C19 . 108.8(6) yes
C18 . C16 . C19 . 108.7(6) yes
C16 . C17 . H171 . 110.1 no
C16 . C17 . H172 . 109.1 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 109.5 no
C16 . C18 . H182 . 108.9 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 110.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 110.5 no
C16 . C19 . H192 . 108.4 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 109.5 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N6 . C20 . C21 . 110.7(5) yes
N6 . C20 . C311 . 119.8(4) yes
C21 . C20 . C311 . 129.1(4) yes
N6 . C20 . C21 . 110.7(5) yes
N6 . C20 . C31 . 123.9(6) yes
C21 . C20 . C31 . 125.3(6) yes
C20 . C21 . C22 . 104.6(5) yes
C20 . C21 . H211 . 127.4 no
C22 . C21 . H211 . 127.9 no
C21 . C22 . N7 . 108.7(5) yes
C21 . C22 . C23 . 134.5(5) yes
N7 . C22 . C23 . 116.7(5) yes
C22 . C23 . N8 . 113.1(5) yes
C22 . C23 . C24 . 128.0(5) yes
N8 . C23 . C24 . 118.8(6) yes
C23 . C24 . C25 . 119.0(6) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 121.3 no
C24 . C25 . C26 . 121.3(6) yes
C24 . C25 . H251 . 118.6 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 117.5(6) yes
C25 . C26 . H261 . 121.8 no
C27 . C26 . H261 . 120.7 no
C26 . C27 . N8 . 120.0(5) yes
C26 . C27 . C28 . 128.1(6) yes
N8 . C27 . C28 . 111.9(5) yes
C27 . C28 . N9 . 114.5(5) yes
C27 . C28 . C29 . 136.4(6) yes
N9 . C28 . C29 . 109.0(5) yes
C28 . C29 . C30 . 104.4(5) yes
C28 . C29 . H291 . 127.7 no
C30 . C29 . H291 . 127.9 no
C29 . C30 . N10 . 109.3(5) yes
C29 . C30 . C351 . 130.8(6) yes
N10 . C30 . C351 . 119.9(6) yes
C29 . C30 . N10 . 109.3(5) yes
C29 . C30 . C35 . 126.8(5) yes
N10 . C30 . C35 . 123.3(4) yes
C20 . C31 . C32 . 109.68(7) yes
C20 . C31 . C33 . 109.67(7) yes
C32 . C31 . C33 . 109.27(7) yes
C20 . C31 . C34 . 109.67(7) yes
C32 . C31 . C34 . 109.28(7) yes
C33 . C31 . C34 . 109.27(7) yes
C31 . C32 . H321 . 110.9 no
C31 . C32 . H322 . 106.6 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 110.9 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 111.7 no
C31 . C33 . H332 . 107.4 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.3 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 108.0 no
C31 . C34 . H342 . 111.6 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 108.8 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C30 . C35 . C36 . 109.67(6) yes
C30 . C35 . C37 . 109.67(6) yes
C36 . C35 . C37 . 109.27(7) yes
C30 . C35 . C38 . 109.66(7) yes
C36 . C35 . C38 . 109.28(7) yes
C37 . C35 . C38 . 109.28(7) yes
C35 . C36 . H361 . 110.7 no
C35 . C36 . H362 . 104.6 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 113.0 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 111.9 no
C35 . C37 . H372 . 113.5 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 102.8 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 107.9 no
C35 . C38 . H382 . 115.4 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 104.9 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
O1 . C39 . C40 . 110.31(10) yes
O1 . C39 . H391 . 107.8 no
C40 . C39 . H391 . 107.1 no
O1 . C39 . H392 . 111.0 no
C40 . C39 . H392 . 111.1 no
H391 . C39 . H392 . 109.5 no
C41 . C40 . C391 . 108.71(10) yes
C41 . C40 . H403 . 111.5 no
C391 . C40 . H403 . 103.6 no
C41 . C40 . H404 . 109.3 no
C391 . C40 . H404 . 114.2 no
H403 . C40 . H404 . 109.5 no
C39 . C40 . C41 . 108.58(10) yes
C39 . C40 . H401 . 108.9 no
C41 . C40 . H401 . 111.3 no
C39 . C40 . H402 . 109.7 no
C41 . C40 . H402 . 108.9 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 102.9(3) yes
C40 . C41 . H411 . 103.7 no
C42 . C41 . H411 . 104.5 no
C40 . C41 . H412 . 117.3 no
C42 . C41 . H412 . 117.4 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . O11 . 108.5(4) yes
C41 . C42 . H421 . 111.6 no
O11 . C42 . H421 . 126.1 no
C41 . C42 . H422 . 104.1 no
O11 . C42 . H422 . 93.7 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . O1 . 109.3(4) yes
C41 . C42 . H421 . 111.6 no
O1 . C42 . H421 . 110.0 no
C41 . C42 . H422 . 104.1 no
O1 . C42 . H422 . 112.2 no
H421 . C42 . H422 . 109.5 no
O2 . C43 . C44 . 107.1(7) yes
O2 . C43 . H431 . 111.6 no
C44 . C43 . H431 . 110.9 no
O2 . C43 . H432 . 109.5 no
C44 . C43 . H432 . 108.2 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 107.6(10) yes
C43 . C44 . H441 . 108.9 no
C45 . C44 . H441 . 106.6 no
C43 . C44 . H442 . 112.8 no
C45 . C44 . H442 . 111.3 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . C46 . 104.5(9) yes
C44 . C45 . H451 . 111.9 no
C46 . C45 . H451 . 112.0 no
C44 . C45 . H452 . 107.4 no
C46 . C45 . H452 . 111.5 no
H451 . C45 . H452 . 109.5 no
O2 . C46 . C45 . 108.1(6) yes
O2 . C46 . H461 . 111.2 no
C45 . C46 . H461 . 107.0 no
O2 . C46 . H462 . 109.8 no
C45 . C46 . H462 . 111.2 no
H461 . C46 . H462 . 109.5 no
O3 . C47 . C48 . 109.0(8) yes
O3 . C47 . H471 . 110.9 no
C48 . C47 . H471 . 110.2 no
O3 . C47 . H472 . 109.4 no
C48 . C47 . H472 . 107.8 no
H471 . C47 . H472 . 109.5 no
C47 . C48 . C49 . 104.6(10) yes
C47 . C48 . H481 . 114.0 no
C49 . C48 . H481 . 112.4 no
C47 . C48 . H482 . 108.0 no
C49 . C48 . H482 . 108.1 no
H481 . C48 . H482 . 109.5 no
C48 . C49 . C50 . 105.5(11) yes
C48 . C49 . H491 . 106.1 no
C50 . C49 . H491 . 113.7 no
C48 . C49 . H492 . 109.7 no
C50 . C49 . H492 . 112.0 no
H491 . C49 . H492 . 109.5 no
O3 . C50 . C49 . 110.3(8) yes
O3 . C50 . H501 . 110.2 no
C49 . C50 . H501 . 107.7 no
O3 . C50 . H502 . 111.7 no
C49 . C50 . H502 . 107.3 no
H501 . C50 . H502 . 109.5 no
O4 . C51 . C52 . 88.3(14) yes
O4 . C51 . H511 . 106.2 no
C52 . C51 . H511 . 110.0 no
O4 . C51 . H512 . 120.1 no
C52 . C51 . H512 . 120.7 no
H511 . C51 . H512 . 109.5 no
O41 . C51 . C52 . 101.6(10) yes
O41 . C51 . H511 . 131.0 no
C52 . C51 . H511 . 110.0 no
O41 . C51 . H512 . 83.5 no
C52 . C51 . H512 . 120.7 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C53 . 110.5(15) yes
C51 . C52 . H521 . 114.1 no
C53 . C52 . H521 . 121.4 no
C51 . C52 . H522 . 98.7 no
C53 . C52 . H522 . 99.1 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 99.9(16) yes
C52 . C53 . H531 . 97.7 no
C54 . C53 . H531 . 110.7 no
C52 . C53 . H532 . 120.2 no
C54 . C53 . H532 . 117.1 no
H531 . C53 . H532 . 109.5 no
O4 . C54 . C53 . 108.5(15) yes
O4 . C54 . H541 . 106.8 no
C53 . C54 . H541 . 107.6 no
O4 . C54 . H542 . 119.3 no
C53 . C54 . H542 . 104.6 no
H541 . C54 . H542 . 109.5 no
O41 . C54 . C53 . 112.0(14) yes
O41 . C54 . H541 . 133.5 no
C53 . C54 . H541 . 107.6 no
O41 . C54 . H542 . 83.2 no
C53 . C54 . H542 . 104.6 no
H541 . C54 . H542 . 109.5 no
O5 . C55 . C56 . 111.8(13) yes
O5 . C55 . H551 . 107.1 no
C56 . C55 . H551 . 104.3 no
O5 . C55 . H552 . 114.8 no
C56 . C55 . H552 . 108.8 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . C57 . 103.2(20) yes
C55 . C56 . H561 . 118.8 no
C57 . C56 . H561 . 117.7 no
C55 . C56 . H562 . 106.2 no
C57 . C56 . H562 . 99.2 no
H561 . C56 . H562 . 109.5 no
C56 . C57 . C58 . 122(2) yes
C56 . C57 . H571 . 98.3 no
C58 . C57 . H571 . 94.3 no
C56 . C57 . H572 . 114.9 no
C58 . C57 . H572 . 113.5 no
H571 . C57 . H572 . 109.5 no
O5 . C58 . C57 . 97.6(12) yes
O5 . C58 . H581 . 113.7 no
C57 . C58 . H581 . 126.3 no
O5 . C58 . H582 . 106.3 no
C57 . C58 . H582 . 101.2 no
H581 . C58 . H582 . 109.5 no
C1 . C121 . C131 . 109.68(7) yes
C1 . C121 . C141 . 109.67(7) yes
C131 . C121 . C141 . 109.26(7) yes
C1 . C121 . C151 . 109.67(7) yes
C131 . C121 . C151 . 109.27(7) yes
C141 . C121 . C151 . 109.27(7) yes
C121 . C131 . H1311 . 111.7 no
C121 . C131 . H1312 . 106.1 no
H1311 . C131 . H1312 . 109.5 no
C121 . C131 . H1313 . 110.6 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
C121 . C141 . H1411 . 107.6 no
C121 . C141 . H1412 . 108.6 no
H1411 . C141 . H1412 . 109.5 no
C121 . C141 . H1413 . 112.2 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C121 . C151 . H1511 . 111.3 no
C121 . C151 . H1512 . 109.5 no
H1511 . C151 . H1512 . 109.5 no
C121 . C151 . H1513 . 107.6 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
C20 . C311 . C321 . 109.67(6) yes
C20 . C311 . C331 . 109.67(7) yes
C321 . C311 . C331 . 109.26(7) yes
C20 . C311 . C341 . 109.68(6) yes
C321 . C311 . C341 . 109.28(7) yes
C331 . C311 . C341 . 109.27(7) yes
C311 . C321 . H3211 . 109.8 no
C311 . C321 . H3212 . 110.1 no
H3211 . C321 . H3212 . 109.5 no
C311 . C321 . H3213 . 108.5 no
H3211 . C321 . H3213 . 109.5 no
H3212 . C321 . H3213 . 109.5 no
C311 . C331 . H3311 . 110.4 no
C311 . C331 . H3312 . 108.3 no
H3311 . C331 . H3312 . 109.5 no
C311 . C331 . H3313 . 109.7 no
H3311 . C331 . H3313 . 109.5 no
H3312 . C331 . H3313 . 109.5 no
C311 . C341 . H3411 . 110.4 no
C311 . C341 . H3412 . 108.1 no
H3411 . C341 . H3412 . 109.5 no
C311 . C341 . H3413 . 109.9 no
H3411 . C341 . H3413 . 109.5 no
H3412 . C341 . H3413 . 109.5 no
C30 . C351 . C361 . 109.69(7) yes
C30 . C351 . C371 . 109.67(7) yes
C361 . C351 . C371 . 109.25(7) yes
C30 . C351 . C381 . 109.67(7) yes
C361 . C351 . C381 . 109.27(7) yes
C371 . C351 . C381 . 109.27(7) yes
C351 . C361 . H3611 . 111.2 no
C351 . C361 . H3612 . 113.4 no
H3611 . C361 . H3612 . 109.5 no
C351 . C361 . H3613 . 103.6 no
H3611 . C361 . H3613 . 109.5 no
H3612 . C361 . H3613 . 109.5 no
C351 . C371 . H3711 . 106.0 no
C351 . C371 . H3712 . 104.3 no
H3711 . C371 . H3712 . 109.5 no
C351 . C371 . H3713 . 117.8 no
H3711 . C371 . H3713 . 109.5 no
H3712 . C371 . H3713 . 109.5 no
C351 . C381 . H3811 . 109.4 no
C351 . C381 . H3812 . 109.8 no
H3811 . C381 . H3812 . 109.5 no
C351 . C381 . H3813 . 109.2 no
H3811 . C381 . H3813 . 109.5 no
H3812 . C381 . H3813 . 109.5 no
O11 . C391 . C40 . 110.11(10) yes
O11 . C391 . H3911 . 115.5 no
C40 . C391 . H3911 . 114.7 no
O11 . C391 . H3912 . 101.9 no
C40 . C391 . H3912 . 103.7 no
H3911 . C391 . H3912 . 109.5 no


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
N2 Co1 Cl1 Co2 171.96 . . . . no
N2 Co1 Cl1 Li1 21.70 . . . . no
N3 Co1 Cl1 Co2 -107.53 . . . . no
N3 Co1 Cl1 Li1 102.21 . . . . no
N4 Co1 Cl1 Co2 -38.39 . . . . no
N4 Co1 Cl1 Li1 171.35 . . . . no
N10 Co1 Cl1 Co2 55.02 . . . . no
N10 Co1 Cl1 Li1 -95.24 . . . . no
Cl1 Co1 N2 N1 -46.27 . . . . no
Cl1 Co1 N2 C3 149.42 . . . . no
N3 Co1 N2 N1 176.10 . . . . no
N3 Co1 N2 C3 11.79 . . . . no
N4 Co1 N2 N1 -151.93 . . . . no
N4 Co1 N2 C3 43.77 . . . . no
N10 Co1 N2 N1 51.56 . . . . no
N10 Co1 N2 C3 -112.75 . . . . no
Cl1 Co1 N3 C4 -96.73 . . . . no
Cl1 Co1 N3 C8 79.14 . . . . no
N2 Co1 N3 C4 -8.27 . . . . no
N2 Co1 N3 C8 167.61 . . . . no
N4 Co1 N3 C4 -171.59 . . . . no
N4 Co1 N3 C8 4.29 . . . . no
N10 Co1 N3 C4 105.07 . . . . no
N10 Co1 N3 C8 -79.05 . . . . no
Cl1 Co1 N4 N5 45.04 . . . . no
Cl1 Co1 N4 C9 -146.33 . . . . no
N2 Co1 N4 N5 152.65 . . . . no
N2 Co1 N4 C9 -38.73 . . . . no
N3 Co1 N4 N5 -175.06 . . . . no
N3 Co1 N4 C9 -6.43 . . . . no
N10 Co1 N4 N5 -48.37 . . . . no
N10 Co1 N4 C9 120.26 . . . . no
Cl1 Co1 N10 N9 -38.96 . . . . no
Cl1 Co1 N10 C30 132.11 . . . . no
N2 Co1 N10 N9 -139.80 . . . . no
N2 Co1 N10 C30 31.28 . . . . no
N3 Co1 N10 N9 126.66 . . . . no
N3 Co1 N10 C30 -62.26 . . . . no
N4 Co1 N10 N9 52.29 . . . . no
N4 Co1 N10 C30 -136.63 . . . . no
N5 Co2 Cl1 Co1 40.32 . . . . no
N5 Co2 Cl1 Li1 106.99 . . . . no
N7 Co2 Cl1 Co1 158.40 . . . . no
N7 Co2 Cl1 Li1 -134.93 . . . . no
N8 Co2 Cl1 Co1 -112.87 . . . . no
N8 Co2 Cl1 Li1 -46.21 . . . . no
N9 Co2 Cl1 Co1 -48.25 . . . . no
N9 Co2 Cl1 Li1 18.41 . . . . no
Cl1 Co2 N5 N4 -24.39 . . . . no
Cl1 Co2 N5 C11 151.57 . . . . no
N7 Co2 N5 N4 -139.54 . . . . no
N7 Co2 N5 C11 36.43 . . . . no
N8 Co2 N5 N4 128.02 . . . . no
N8 Co2 N5 C11 -56.02 . . . . no
N9 Co2 N5 N4 57.57 . . . . no
N9 Co2 N5 C11 -126.47 . . . . no
Cl1 Co2 N7 N6 -59.36 . . . . no
Cl1 Co2 N7 C22 127.81 . . . . no
N5 Co2 N7 N6 52.09 . . . . no
N5 Co2 N7 C22 -120.74 . . . . no
N8 Co2 N7 N6 177.51 . . . . no
N8 Co2 N7 C22 4.67 . . . . no
N9 Co2 N7 N6 -167.01 . . . . no
N9 Co2 N7 C22 20.16 . . . . no
Cl1 Co2 N8 C23 -108.84 . . . . no
Cl1 Co2 N8 C27 73.24 . . . . no
N5 Co2 N8 C23 104.61 . . . . no
N5 Co2 N8 C27 -73.32 . . . . no
N7 Co2 N8 C23 -4.63 . . . . no
N7 Co2 N8 C27 177.44 . . . . no
N9 Co2 N8 C23 -177.20 . . . . no
N9 Co2 N8 C27 4.87 . . . . no
Cl1 Co2 N9 N10 46.66 . . . . no
Cl1 Co2 N9 C28 -133.36 . . . . no
N5 Co2 N9 N10 -55.39 . . . . no
N5 Co2 N9 C28 124.58 . . . . no
N7 Co2 N9 N10 160.40 . . . . no
N7 Co2 N9 C28 -19.62 . . . . no
N8 Co2 N9 N10 176.19 . . . . no
N8 Co2 N9 C28 -3.83 . . . . no
Co1 Cl1 Li1 O1 -123.81 . . . . no
Co1 Cl1 Li1 O2 114.58 . . . . no
Co1 Cl1 Li1 N1 -13.95 . . . . no
Co2 Cl1 Li1 O1 169.27 . . . . no
Co2 Cl1 Li1 O2 47.67 . . . . no
Co2 Cl1 Li1 N1 -80.87 . . . . no
C42 O1 C39 C40 1.00 . . . . no
Li1 O1 C39 C40 -174.59 . . . . no
C39 O1 C42 C41 12.80 . . . . no
Li1 O1 C42 C41 -173.98 . . . . no
C39 O1 Li1 Cl1 67.24 . . . . no
C39 O1 Li1 O2 -179.37 . . . . no
C39 O1 Li1 N1 -48.45 . . . . no
C42 O1 Li1 Cl1 -105.61 . . . . no
C42 O1 Li1 O2 7.78 . . . . no
C42 O1 Li1 N1 138.70 . . . . no
C46 O2 C43 C44 22.22 . . . . no
Li1 O2 C43 C44 -160.76 . . . . no
C43 O2 C46 C45 -31.00 . . . . no
Li1 O2 C46 C45 152.20 . . . . no
C43 O2 Li1 Cl1 -22.91 . . . . no
C43 O2 Li1 O1 -136.35 . . . . no
C43 O2 Li1 N1 100.72 . . . . no
C46 O2 Li1 Cl1 153.28 . . . . no
C46 O2 Li1 O1 39.83 . . . . no
C46 O2 Li1 N1 -83.09 . . . . no
C51 O4 C54 C53 37.85 . . . . no
C54 O4 C51 C52 -47.23 . . . . no
C47 O3 C50 C49 -22.60 . . . . no
C50 O3 C47 C48 26.88 . . . . no
C55 O5 C58 C57 -11.07 . . . . no
C58 O5 C55 C56 14.93 . . . . no
N2 N1 C1 C12 174.64 . . . . no
C1 N1 N2 Co1 -164.38 . . . . no
C1 N1 N2 C3 0.70 . . . . no
Li1 N1 N2 Co1 34.90 . . . . no
N2 N1 Li1 O2 -124.75 . . . . no
C1 N1 Li1 Cl1 -151.07 . . . . no
C1 N1 Li1 O1 -40.39 . . . . no
Li1 N1 C1 C2 144.38 . . . . no
Li1 N1 C1 C12 -39.91 . . . . no
C1 N1 Li1 O2 88.78 . . . . no
N2 N1 Li1 Cl1 -4.61 . . . . no
N2 N1 Li1 O1 106.07 . . . . no
Li1 N1 N2 C3 -160.02 . . . . no
N2 N1 C1 C2 -1.07 . . . . no
N1 N2 C3 C2 -0.06 . . . . no
N1 N2 C3 C4 178.11 . . . . no
Co1 N2 C3 C2 168.01 . . . . no
Co1 N2 C3 C4 -13.82 . . . . no
C8 N3 C4 C3 -172.35 . . . . no
C8 N3 C4 C5 4.14 . . . . no
C4 N3 C8 C7 -2.76 . . . . no
Co1 N3 C8 C9 -1.69 . . . . no
Co1 N3 C8 C7 -178.46 . . . . no
Co1 N3 C4 C3 3.45 . . . . no
Co1 N3 C4 C5 179.93 . . . . no
C4 N3 C8 C9 174.00 . . . . no
C9 N4 N5 Co2 176.17 . . . . no
N5 N4 C9 C10 0.36 . . . . no
Co1 N4 N5 C11 167.97 . . . . no
Co1 N4 N5 Co2 -14.39 . . . . no
C9 N4 N5 C11 -1.47 . . . . no
Co1 N4 C9 C8 7.60 . . . . no
Co1 N4 C9 C10 -170.79 . . . . no
N5 N4 C9 C8 178.75 . . . . no
N4 N5 C11 C16 -175.21 . . . . no
Co2 N5 C11 C10 -173.89 . . . . no
Co2 N5 C11 C16 8.88 . . . . no
N4 N5 C11 C10 2.02 . . . . no
C20 N6 N7 C22 -0.48 . . . . no
C20 N6 N7 Co2 -173.62 . . . . no
N7 N6 C20 C311 173.05 . . . . no
N7 N6 C20 C21 -0.26 . . . . no
N6 N7 C22 C21 1.04 . . . . no
Co2 N7 C22 C23 -4.24 . . . . no
Co2 N7 C22 C21 175.76 . . . . no
N6 N7 C22 C23 -178.96 . . . . no
C27 N8 C23 C22 -178.44 . . . . no
C23 N8 C27 C28 177.26 . . . . no
C23 N8 C27 C26 -0.74 . . . . no
Co2 N8 C23 C22 3.70 . . . . no
C27 N8 C23 C24 1.97 . . . . no
Co2 N8 C27 C26 177.03 . . . . no
Co2 N8 C27 C28 -4.98 . . . . no
Co2 N8 C23 C24 -175.89 . . . . no
Co2 N9 C28 C27 2.54 . . . . no
Co2 N9 C28 C29 -179.82 . . . . no
Co2 N9 N10 Co1 -5.97 . . . . no
Co2 N9 N10 C30 179.30 . . . . no
N10 N9 C28 C27 -177.47 . . . . no
C28 N9 N10 Co1 174.05 . . . . no
C28 N9 N10 C30 -0.68 . . . . no
N10 N9 C28 C29 0.16 . . . . no
N9 N10 C30 C29 0.93 . . . . no
N9 N10 C30 C35 172.11 . . . . no
Co1 N10 C30 C29 -170.00 . . . . no
Co1 N10 C30 C35 1.18 . . . . no
N1 C1 C12 C14 55.29 . . . . no
N1 C1 C2 C3 1.03 . . . . no
C2 C1 C12 C15 -10.09 . . . . no
C12 C1 C2 C3 -174.05 . . . . no
N1 C1 C12 C13 -64.70 . . . . no
N1 C1 C12 C15 175.24 . . . . no
C2 C1 C12 C13 109.97 . . . . no
C2 C1 C12 C14 -130.04 . . . . no
C1 C2 C3 C4 -178.19 . . . . no
C1 C2 C3 N2 -0.58 . . . . no
C2 C3 C4 C5 7.99 . . . . no
N2 C3 C4 N3 6.64 . . . . no
C2 C3 C4 N3 -175.87 . . . . no
N2 C3 C4 C5 -169.50 . . . . no
N3 C4 C5 C6 -2.31 . . . . no
C3 C4 C5 C6 173.54 . . . . no
C4 C5 C6 C7 -0.76 . . . . no
C5 C6 C7 C8 2.08 . . . . no
C6 C7 C8 N3 -0.37 . . . . no
C6 C7 C8 C9 -176.49 . . . . no
C7 C8 C9 N4 172.65 . . . . no
N3 C8 C9 N4 -3.75 . . . . no
N3 C8 C9 C10 174.05 . . . . no
C7 C8 C9 C10 -9.55 . . . . no
C8 C9 C10 C11 -177.01 . . . . no
N4 C9 C10 C11 0.87 . . . . no
C9 C10 C11 N5 -1.77 . . . . no
C9 C10 C11 C16 175.21 . . . . no
N5 C11 C16 C19 166.71 . . . . no
C10 C11 C16 C17 110.68 . . . . no
N5 C11 C16 C17 -72.70 . . . . no
N5 C11 C16 C18 47.84 . . . . no
C10 C11 C16 C19 -9.91 . . . . no
C10 C11 C16 C18 -128.78 . . . . no
C21 C20 C311 C331 86.33 . . . . no
C311 C20 C21 C22 -171.65 . . . . no
N6 C20 C21 C22 0.87 . . . . no
N6 C20 C311 C321 154.44 . . . . no
N6 C20 C311 C331 -85.60 . . . . no
C21 C20 C311 C341 -153.73 . . . . no
N6 C20 C311 C341 34.34 . . . . no
C21 C20 C311 C321 -33.64 . . . . no
C20 C21 C22 C23 178.86 . . . . no
C20 C21 C22 N7 -1.15 . . . . no
C21 C22 C23 N8 -179.70 . . . . no
C21 C22 C23 C24 -0.15 . . . . no
N7 C22 C23 C24 179.85 . . . . no
N7 C22 C23 N8 0.31 . . . . no
C22 C23 C24 C25 179.01 . . . . no
N8 C23 C24 C25 -1.47 . . . . no
C23 C24 C25 C26 -0.18 . . . . no
C24 C25 C26 C27 1.38 . . . . no
C25 C26 C27 N8 -0.95 . . . . no
C25 C26 C27 C28 -178.58 . . . . no
C26 C27 C28 N9 179.23 . . . . no
C26 C27 C28 C29 2.47 . . . . no
N8 C27 C28 C29 -175.32 . . . . no
N8 C27 C28 N9 1.44 . . . . no
C27 C28 C29 C30 177.27 . . . . no
N9 C28 C29 C30 0.39 . . . . no
C28 C29 C30 C35 -171.59 . . . . no
C28 C29 C30 N10 -0.80 . . . . no
C29 C30 C35 C37 92.13 . . . . no
N10 C30 C35 C36 42.48 . . . . no
N10 C30 C35 C37 -77.45 . . . . no
C29 C30 C35 C38 -27.97 . . . . no
N10 C30 C35 C38 162.45 . . . . no
C29 C30 C35 C36 -147.94 . . . . no
O1 C39 C40 C41 -15.44 . . . . no
C39 C40 C41 C42 21.97 . . . . no
C40 C41 C42 O1 -21.89 . . . . no
O2 C43 C44 C45 -6.06 . . . . no
C43 C44 C45 C46 -12.65 . . . . no
C44 C45 C46 O2 27.28 . . . . no
O4 C51 C52 C53 50.50 . . . . no
C51 C52 C53 C54 -30.21 . . . . no
C52 C53 C54 O4 -3.27 . . . . no
O3 C47 C48 C49 -20.98 . . . . no
C47 C48 C49 C50 6.56 . . . . no
C48 C49 C50 O3 10.03 . . . . no
O5 C55 C56 C57 -11.04 . . . . no
C55 C56 C57 C58 3.00 . . . . no
C56 C57 C58 O5 6.01 . . . . no

# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 

# start Validation Reply Form
_vrf_PLAT201_14012               
;
RESPONSE: Solvent atoms were modeled isotropically.
;
####################################################################### 
# 
# 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_14027
_audit_block_doi                 10.5517/ccdc.csd.cc1q649c
_database_code_depnum_ccdc_archive 'CCDC 1584822'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT04253A 2018
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             2017-12-15
_audit_creation_method           CRYSTALS_ver_14.61_build_6236

_oxford_structure_analysis_title 'mo_14027_0ma in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   16.9176(4)
_cell_length_b                   16.9481(4)
_cell_length_c                   17.4847(4)
_cell_angle_alpha                63.7440(10)
_cell_angle_beta                 67.3570(10)
_cell_angle_gamma                88.2470(10)
_cell_volume                     4089.91(18)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C66 H120 Cl1 Co2 Li3 N12 O4 Si4 
# Dc =      1.16 Fooo =   1536.00 Mu =      5.45 M =   1432.24
# Found Formula = C66.00 H120 Cl1 Co2 Li3 N12 O4 Si4 
# Dc =      1.16 FOOO =   1536.00 Mu =      5.45 M =   1432.24

_chemical_formula_sum            'C66.00 H120 Cl1 Co2 Li3 N12 O4 Si4'
_chemical_formula_moiety         'C66.00 H120 Cl1 Co2 Li3 N12 O4 Si4'
_chemical_compound_source        ?
_chemical_formula_weight         1432.24


_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.206
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_max          0.331

_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.545

# Sheldrick geometric approximatio 0.84 0.89 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            33484
_reflns_number_total             14603
_diffrn_reflns_av_R_equivalents  0.024
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14603 
# Theoretical number of reflections is about 29564 


_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         25.230
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        25.230
_diffrn_measured_fraction_theta_full 0.988


_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -18
_reflns_limit_h_max              20
_reflns_limit_k_min              -17
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   2.64
_oxford_diffrn_Wilson_scale      183.02

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.36
_refine_diff_density_max         1.42


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14535
_refine_ls_number_restraints     81
_refine_ls_number_parameters     784
_oxford_refine_ls_R_factor_ref   0.0724
_refine_ls_wR_factor_ref         0.1673
_refine_ls_goodness_of_fit_ref   0.9919
_refine_ls_shift/su_max          0.0281838
_refine_ls_shift/su_mean         0.0009882


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        14538
_refine_ls_R_factor_all          0.0725
_refine_ls_wR_factor_all         0.1674

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11596
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_gt          0.1522

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.09P)² + 8.12P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.05118(3) 0.44874(3) 0.31546(3) 0.0262 1.0000 Uani . . . . . .
Co2 Co 0.32137(3) 1.01697(3) -0.18778(3) 0.0303 1.0000 Uani . . . . . .
Cl1 Cl 0.04172(6) 0.28899(6) 0.37357(6) 0.0397 1.0000 Uani . . . . . .
Si1 Si 0.38117(8) 0.89164(8) -0.28348(8) 0.0482 1.0000 Uani . . . . . .
Si2 Si 0.47474(7) 0.91219(7) -0.17574(11) 0.0582 1.0000 Uani . . . . . .
Si3 Si 0.43316(7) 1.20515(7) -0.28845(8) 0.0390 1.0000 Uani . . . . . .
Si4 Si 0.30812(7) 1.13228(8) -0.08416(8) 0.0429 1.0000 Uani . . . . . .
O1 O -0.1680(3) 0.1923(3) 0.5060(3) 0.1001(13) 1.0000 Uiso . . . . . .
O2 O -0.0834(3) 0.2605(3) 0.2623(3) 0.0822(11) 1.0000 Uiso D . . . . .
O3 O 0.2316(4) 0.2309(3) 0.2975(4) 0.0495(16) 0.536(8) Uiso D . P 1 3 .
O4 O 0.26055(15) 0.73556(16) 0.08163(15) 0.0402 1.0000 Uani D . . . . .
O31 O 0.2452(4) 0.2387(4) 0.3209(5) 0.054(2) 0.464(8) Uiso D . P 1 4 .
N1 N 0.22788(18) 0.42487(19) 0.34234(19) 0.0325 1.0000 Uani . . . . . .
N2 N 0.15495(17) 0.46277(18) 0.34716(18) 0.0285 1.0000 Uani . . . . . .
N3 N 0.02519(16) 0.54597(17) 0.35897(18) 0.0261 1.0000 Uani . . . . . .
N4 N -0.07911(17) 0.44763(18) 0.35018(19) 0.0289 1.0000 Uani . . . . . .
N5 N -0.14167(17) 0.40120(19) 0.34673(19) 0.0319 1.0000 Uani . . . . . .
N6 N 0.19655(17) 0.44328(18) 0.16103(19) 0.0287 1.0000 Uani . . . . . .
N7 N 0.12718(17) 0.48750(18) 0.17796(19) 0.0276 1.0000 Uani . . . . . .
N8 N 0.10680(17) 0.70456(18) 0.02334(18) 0.0279 1.0000 Uani . . . . . .
N9 N 0.17591(17) 0.88233(17) -0.08460(18) 0.0279 1.0000 Uani . . . . . .
N10 N 0.19642(17) 0.97159(18) -0.14716(19) 0.0287 1.0000 Uani . . . . . .
N11 N 0.39460(19) 0.9336(2) -0.2153(2) 0.0420 1.0000 Uani . . . . . .
N12 N 0.35485(18) 1.12444(19) -0.1859(2) 0.0351 1.0000 Uani . . . . . .
C1 C 0.2762(2) 0.4679(2) 0.3636(2) 0.0329 1.0000 Uani . . . . . .
C2 C 0.2344(2) 0.5335(2) 0.3823(2) 0.0316 1.0000 Uani . . . . . .
C3 C 0.1579(2) 0.5280(2) 0.3710(2) 0.0280 1.0000 Uani . . . . . .
C4 C 0.0818(2) 0.5726(2) 0.3836(2) 0.0280 1.0000 Uani . . . . . .
C5 C 0.0618(2) 0.6315(2) 0.4209(2) 0.0312 1.0000 Uani . . . . . .
C6 C -0.0173(2) 0.6618(2) 0.4322(2) 0.0304 1.0000 Uani . . . . . .
C7 C -0.0764(2) 0.6306(2) 0.4107(2) 0.0296 1.0000 Uani . . . . . .
C8 C -0.0541(2) 0.5699(2) 0.3761(2) 0.0263 1.0000 Uani . . . . . .
C9 C -0.1109(2) 0.5170(2) 0.3636(2) 0.0274 1.0000 Uani . . . . . .
C10 C -0.1945(2) 0.5169(2) 0.3684(2) 0.0329 1.0000 Uani . . . . . .
C11 C -0.2113(2) 0.4435(2) 0.3573(2) 0.0328 1.0000 Uani . . . . . .
C12 C 0.3611(2) 0.4389(3) 0.3682(2) 0.0387 1.0000 Uani . . . . . .
C13 C 0.3405(3) 0.3573(3) 0.4628(3) 0.0590 1.0000 Uani . . . . . .
C14 C 0.4161(3) 0.5144(3) 0.3608(4) 0.0674 1.0000 Uani . . . . . .
C15 C 0.4115(3) 0.4162(4) 0.2904(3) 0.0578 1.0000 Uani . . . . . .
C16 C -0.2931(2) 0.4119(3) 0.3547(3) 0.0402 1.0000 Uani . . . . . .
C17 C -0.2980(3) 0.3158(3) 0.3721(4) 0.0610 1.0000 Uani . . . . . .
C18 C -0.2934(3) 0.4736(4) 0.2589(3) 0.0682 1.0000 Uani . . . . . .
C19 C -0.3729(2) 0.4185(3) 0.4304(3) 0.0453 1.0000 Uani . . . . . .
C20 C 0.2459(2) 0.4848(2) 0.0681(2) 0.0311 1.0000 Uani . . . . . .
C21 C 0.2099(2) 0.5565(2) 0.0240(2) 0.0327 1.0000 Uani . . . . . .
C22 C 0.1357(2) 0.5564(2) 0.0948(2) 0.0284 1.0000 Uani . . . . . .
C23 C 0.0725(2) 0.6174(2) 0.0846(2) 0.0288 1.0000 Uani . . . . . .
C24 C -0.0167(2) 0.5874(2) 0.1295(2) 0.0336 1.0000 Uani . . . . . .
C25 C -0.0722(2) 0.6469(2) 0.1100(3) 0.0365 1.0000 Uani . . . . . .
C26 C -0.0379(2) 0.7356(2) 0.0462(2) 0.0339 1.0000 Uani . . . . . .
C27 C 0.0518(2) 0.7624(2) 0.0049(2) 0.0277 1.0000 Uani . . . . . .
C28 C 0.0920(2) 0.8563(2) -0.0605(2) 0.0274 1.0000 Uani . . . . . .
C29 C 0.0570(2) 0.9280(2) -0.1068(2) 0.0303 1.0000 Uani . . . . . .
C30 C 0.1247(2) 0.9996(2) -0.1615(2) 0.0289 1.0000 Uani . . . . . .
C31 C 0.3267(2) 0.4524(3) 0.0231(3) 0.0389 1.0000 Uani . . . . . .
C32 C 0.3750(3) 0.4165(3) 0.0858(3) 0.0558 1.0000 Uani . . . . . .
C33 C 0.3876(3) 0.5293(3) -0.0699(3) 0.0620 1.0000 Uani . . . . . .
C34 C 0.3001(4) 0.3811(4) 0.0020(4) 0.0746 1.0000 Uani . . . . . .
C35 C 0.1205(2) 1.0951(2) -0.2244(2) 0.0343 1.0000 Uani . . . . . .
C36 C 0.2088(3) 1.1458(3) -0.3034(4) 0.0767 1.0000 Uani . . . . . .
C37 C 0.0572(4) 1.0948(3) -0.2667(4) 0.0707 1.0000 Uani . . . . . .
C38 C 0.0884(4) 1.1440(3) -0.1663(4) 0.0773 1.0000 Uani . . . . . .
C39 C 0.3191(3) 0.9587(4) -0.3516(3) 0.0672 1.0000 Uani . . . . . .
C40 C 0.3186(3) 0.7752(3) -0.2086(3) 0.0613 1.0000 Uani . . . . . .
C41 C 0.4854(4) 0.8881(4) -0.3732(4) 0.0849 1.0000 Uani . . . . . .
C42 C 0.4976(3) 0.7950(3) -0.1411(4) 0.0672 1.0000 Uani . . . . . .
C43 C 0.5822(3) 0.9860(3) -0.2660(5) 0.0933 1.0000 Uani . . . . . .
C44 C 0.4447(4) 0.9307(3) -0.0723(5) 0.0808 1.0000 Uani . . . . . .
C45 C 0.4620(3) 1.1735(3) -0.3842(3) 0.0506 1.0000 Uani . . . . . .
C46 C 0.5347(3) 1.2254(3) -0.2744(4) 0.0720 1.0000 Uani . . . . . .
C47 C 0.3993(3) 1.3174(3) -0.3330(3) 0.0540 1.0000 Uani . . . . . .
C48 C 0.3835(4) 1.1315(5) -0.0281(5) 0.0858 1.0000 Uani . . . . . .
C49 C 0.2632(3) 1.2386(3) -0.1006(3) 0.0538 1.0000 Uani . . . . . .
C50 C 0.2156(4) 1.0375(3) 0.0060(3) 0.0673 1.0000 Uani . . . . . .
C51 C -0.2357(4) 0.2113(5) 0.5746(5) 0.0883(18) 1.0000 Uiso . . . . . .
C52 C -0.2289(5) 0.1733(6) 0.6655(6) 0.114(2) 1.0000 Uiso . . . . . .
C53 C -0.1542(8) 0.1261(8) 0.6485(9) 0.169(4) 1.0000 Uiso . . . . . .
C54 C -0.1373(9) 0.1190(9) 0.5624(10) 0.195(5) 1.0000 Uiso . . . . . .
C55 C -0.0959(9) 0.1012(4) 0.3539(6) 0.194(5) 1.0000 Uiso D . . . . .
C56 C -0.0829(7) 0.1757(4) 0.2634(4) 0.150(3) 1.0000 Uiso D . . . . .
C57 C -0.0705(4) 0.3328(4) 0.1716(4) 0.090(3) 0.749(10) Uiso D . P 1 1 .
C58 C 0.0202(6) 0.3687(6) 0.1082(5) 0.117(4) 0.749(10) Uiso D . P 1 1 .
C59 C 0.2352(8) 0.1468(9) 0.2154(9) 0.100(4) 0.536(8) Uiso D . P 1 3 .
C60 C 0.1825(5) 0.1753(8) 0.2840(8) 0.107(4) 0.536(8) Uiso D . P 1 3 .
C61 C 0.2640(6) 0.1805(8) 0.3662(7) 0.115(4) 0.536(8) Uiso D . P 1 3 .
C62 C 0.2003(11) 0.1480(12) 0.4617(7) 0.148(6) 0.536(8) Uiso D . P 1 3 .
C63 C 0.1373(3) 0.7849(3) 0.1642(3) 0.0630 1.0000 Uani D . . . . .
C64 C 0.2203(3) 0.7581(3) 0.1563(3) 0.0729 1.0000 Uani D . . . . .
C65 C 0.3070(2) 0.66198(18) 0.1059(3) 0.0478 1.0000 Uani D . . . . .
C66 C 0.3826(3) 0.6820(3) 0.1214(4) 0.0605 1.0000 Uani D . . . . .
C571 C -0.0123(10) 0.3257(6) 0.1840(11) 0.089(6) 0.251(10) Uiso D . P 1 2 .
C581 C 0.0633(10) 0.2890(15) 0.1498(18) 0.129(8) 0.251(10) Uiso D . P 1 2 .
C591 C 0.1802(11) 0.1926(12) 0.2430(13) 0.118(5) 0.464(8) Uiso D . P 1 4 .
C601 C 0.2441(9) 0.1804(8) 0.2819(9) 0.116(5) 0.464(8) Uiso D . P 1 4 .
C611 C 0.2172(7) 0.1912(8) 0.4210(6) 0.095(4) 0.464(8) Uiso D . P 1 4 .
C621 C 0.2794(10) 0.1411(11) 0.4497(9) 0.118(5) 0.464(8) Uiso D . P 1 4 .
Li1 Li 0.2278(4) 0.7770(4) -0.0233(4) 0.0360 1.0000 Uani . . . . . .
Li2 Li -0.0987(5) 0.2836(4) 0.3679(5) 0.0469 1.0000 Uani . . . . . .
Li3 Li 0.2027(4) 0.3529(4) 0.2831(4) 0.0398 1.0000 Uani . . . . . .
H21 H 0.2535 0.5729 0.3994 0.0361 1.0000 Uiso R . . . . .
H51 H 0.1010 0.6504 0.4388 0.0348 1.0000 Uiso R . . . . .
H61 H -0.0303 0.7050 0.4541 0.0344 1.0000 Uiso R . . . . .
H71 H -0.1312 0.6498 0.4201 0.0329 1.0000 Uiso R . . . . .
H101 H -0.2320 0.5581 0.3765 0.0385 1.0000 Uiso R . . . . .
H131 H 0.3932 0.3385 0.4659 0.0707 1.0000 Uiso R . . . . .
H132 H 0.3112 0.3731 0.5111 0.0707 1.0000 Uiso R . . . . .
H133 H 0.3046 0.3100 0.4704 0.0707 1.0000 Uiso R . . . . .
H141 H 0.4692 0.4967 0.3634 0.0826 1.0000 Uiso R . . . . .
H142 H 0.3847 0.5261 0.4118 0.0826 1.0000 Uiso R . . . . .
H143 H 0.4280 0.5668 0.3035 0.0826 1.0000 Uiso R . . . . .
H151 H 0.4640 0.3981 0.2946 0.0708 1.0000 Uiso R . . . . .
H152 H 0.4245 0.4666 0.2312 0.0708 1.0000 Uiso R . . . . .
H153 H 0.3768 0.3686 0.2970 0.0708 1.0000 Uiso R . . . . .
H171 H -0.3492 0.2979 0.3696 0.0714 1.0000 Uiso R . . . . .
H172 H -0.2990 0.2786 0.4322 0.0714 1.0000 Uiso R . . . . .
H173 H -0.2485 0.3107 0.3255 0.0714 1.0000 Uiso R . . . . .
H181 H -0.3441 0.4549 0.2559 0.0830 1.0000 Uiso R . . . . .
H182 H -0.2932 0.5327 0.2513 0.0830 1.0000 Uiso R . . . . .
H183 H -0.2433 0.4722 0.2104 0.0830 1.0000 Uiso R . . . . .
H191 H -0.4242 0.3993 0.4290 0.0542 1.0000 Uiso R . . . . .
H192 H -0.3711 0.4786 0.4195 0.0542 1.0000 Uiso R . . . . .
H193 H -0.3727 0.3817 0.4901 0.0542 1.0000 Uiso R . . . . .
H211 H 0.2322 0.5974 -0.0410 0.0384 1.0000 Uiso R . . . . .
H241 H -0.0387 0.5262 0.1732 0.0415 1.0000 Uiso R . . . . .
H251 H -0.1332 0.6271 0.1395 0.0430 1.0000 Uiso R . . . . .
H261 H -0.0748 0.7779 0.0314 0.0382 1.0000 Uiso R . . . . .
H291 H -0.0007 0.9275 -0.1026 0.0348 1.0000 Uiso R . . . . .
H321 H 0.4255 0.3968 0.0562 0.0672 1.0000 Uiso R . . . . .
H322 H 0.3914 0.4618 0.0974 0.0672 1.0000 Uiso R . . . . .
H323 H 0.3378 0.3676 0.1434 0.0672 1.0000 Uiso R . . . . .
H331 H 0.4386 0.5094 -0.0979 0.0728 1.0000 Uiso R . . . . .
H332 H 0.4030 0.5755 -0.0588 0.0728 1.0000 Uiso R . . . . .
H333 H 0.3590 0.5515 -0.1107 0.0728 1.0000 Uiso R . . . . .
H341 H 0.3499 0.3598 -0.0260 0.0896 1.0000 Uiso R . . . . .
H342 H 0.2728 0.4069 -0.0398 0.0896 1.0000 Uiso R . . . . .
H343 H 0.2605 0.3330 0.0586 0.0896 1.0000 Uiso R . . . . .
H361 H 0.2047 1.2052 -0.3417 0.0896 1.0000 Uiso R . . . . .
H362 H 0.2482 1.1467 -0.2771 0.0896 1.0000 Uiso R . . . . .
H363 H 0.2290 1.1158 -0.3404 0.0896 1.0000 Uiso R . . . . .
H371 H 0.0533 1.1540 -0.3060 0.0827 1.0000 Uiso R . . . . .
H372 H 0.0016 1.0649 -0.2176 0.0827 1.0000 Uiso R . . . . .
H373 H 0.0772 1.0637 -0.3026 0.0827 1.0000 Uiso R . . . . .
H381 H 0.0849 1.2038 -0.2041 0.0883 1.0000 Uiso R . . . . .
H382 H 0.1270 1.1437 -0.1387 0.0883 1.0000 Uiso R . . . . .
H383 H 0.0323 1.1136 -0.1184 0.0883 1.0000 Uiso R . . . . .
H391 H 0.3139 0.9332 -0.3884 0.0875 1.0000 Uiso R . . . . .
H392 H 0.3498 1.0182 -0.3915 0.0875 1.0000 Uiso R . . . . .
H393 H 0.2629 0.9591 -0.3102 0.0875 1.0000 Uiso R . . . . .
H421 H 0.5427 0.7869 -0.1200 0.0871 1.0000 Uiso R . . . . .
H422 H 0.5152 0.7853 -0.1944 0.0871 1.0000 Uiso R . . . . .
H423 H 0.4466 0.7535 -0.0926 0.0871 1.0000 Uiso R . . . . .
H441 H 0.4889 0.9191 -0.0499 0.0876 1.0000 Uiso R . . . . .
H442 H 0.4364 0.9908 -0.0893 0.0876 1.0000 Uiso R . . . . .
H443 H 0.3920 0.8917 -0.0245 0.0876 1.0000 Uiso R . . . . .
H451 H 0.5053 1.2188 -0.4403 0.0642 1.0000 Uiso R . . . . .
H452 H 0.4116 1.1670 -0.3939 0.0642 1.0000 Uiso R . . . . .
H453 H 0.4835 1.1187 -0.3673 0.0642 1.0000 Uiso R . . . . .
H461 H 0.5763 1.2704 -0.3323 0.0883 1.0000 Uiso R . . . . .
H462 H 0.5211 1.2442 -0.2277 0.0883 1.0000 Uiso R . . . . .
H463 H 0.5580 1.1717 -0.2564 0.0883 1.0000 Uiso R . . . . .
H471 H 0.4451 1.3591 -0.3895 0.0672 1.0000 Uiso R . . . . .
H472 H 0.3852 1.3375 -0.2872 0.0672 1.0000 Uiso R . . . . .
H473 H 0.3497 1.3119 -0.3444 0.0672 1.0000 Uiso R . . . . .
H491 H 0.2381 1.2395 -0.0422 0.0634 1.0000 Uiso R . . . . .
H492 H 0.3089 1.2881 -0.1441 0.0634 1.0000 Uiso R . . . . .
H493 H 0.2201 1.2419 -0.1238 0.0634 1.0000 Uiso R . . . . .
H501 H 0.1904 1.0431 0.0618 0.0818 1.0000 Uiso R . . . . .
H502 H 0.1730 1.0392 -0.0174 0.0818 1.0000 Uiso R . . . . .
H503 H 0.2366 0.9825 0.0190 0.0818 1.0000 Uiso R . . . . .
H511 H -0.2289 0.2740 0.5523 0.1040 1.0000 Uiso R . . . . .
H512 H -0.2909 0.1902 0.5821 0.1040 1.0000 Uiso R . . . . .
H521 H -0.2210 0.2161 0.6843 0.1483 1.0000 Uiso R . . . . .
H522 H -0.2796 0.1307 0.7123 0.1483 1.0000 Uiso R . . . . .
H531 H -0.1060 0.1588 0.6431 0.1894 1.0000 Uiso R . . . . .
H532 H -0.1662 0.0669 0.6979 0.1894 1.0000 Uiso R . . . . .
H541 H -0.0763 0.1254 0.5296 0.2018 1.0000 Uiso R . . . . .
H542 H -0.1648 0.0635 0.5760 0.2018 1.0000 Uiso R . . . . .
H551 H -0.0975 0.0486 0.3474 0.2494 1.0000 Uiso R . . . . .
H552 H -0.1482 0.0971 0.4037 0.2494 1.0000 Uiso R . . . . .
H553 H -0.0478 0.1076 0.3671 0.2494 1.0000 Uiso R . . . . .
H561 H -0.1312 0.1673 0.2511 0.1701 1.0000 Uiso R . . . . .
H562 H -0.0308 0.1777 0.2146 0.1701 1.0000 Uiso R . . . . .
H571 H -0.0979 0.3797 0.1805 0.1119 0.749(10) Uiso R . P 1 1 .
H572 H -0.0983 0.3097 0.1460 0.1119 0.749(10) Uiso R . P 1 1 .
H581 H 0.0209 0.4144 0.0511 0.1421 0.749(10) Uiso R . P 1 1 .
H582 H 0.0492 0.3932 0.1318 0.1421 0.749(10) Uiso R . P 1 1 .
H583 H 0.0488 0.3232 0.0973 0.1421 0.749(10) Uiso R . P 1 1 .
H591 H 0.1989 0.1071 0.2129 0.1253 0.536(8) Uiso R . P 1 3 .
H592 H 0.2813 0.1189 0.2283 0.1253 0.536(8) Uiso R . P 1 3 .
H593 H 0.2584 0.1995 0.1568 0.1253 0.536(8) Uiso R . P 1 3 .
H601 H 0.1592 0.1215 0.3415 0.1410 0.536(8) Uiso R . P 1 3 .
H602 H 0.1363 0.2021 0.2700 0.1410 0.536(8) Uiso R . P 1 3 .
H611 H 0.3105 0.2187 0.3568 0.1437 0.536(8) Uiso R . P 1 3 .
H612 H 0.2853 0.1315 0.3568 0.1437 0.536(8) Uiso R . P 1 3 .
H621 H 0.2278 0.1165 0.5020 0.1687 0.536(8) Uiso R . P 1 3 .
H622 H 0.1788 0.1959 0.4732 0.1687 0.536(8) Uiso R . P 1 3 .
H623 H 0.1535 0.1087 0.4732 0.1687 0.536(8) Uiso R . P 1 3 .
H631 H 0.1154 0.7971 0.2160 0.0745 1.0000 Uiso R . . . . .
H632 H 0.1444 0.8375 0.1087 0.0745 1.0000 Uiso R . . . . .
H633 H 0.0976 0.7392 0.1743 0.0745 1.0000 Uiso R . . . . .
H641 H 0.2585 0.8044 0.1474 0.0940 1.0000 Uiso R . . . . .
H642 H 0.2117 0.7061 0.2130 0.0940 1.0000 Uiso R . . . . .
H651 H 0.2673 0.6144 0.1630 0.0571 1.0000 Uiso R . . . . .
H652 H 0.3257 0.6440 0.0583 0.0571 1.0000 Uiso R . . . . .
H661 H 0.4081 0.6297 0.1388 0.0707 1.0000 Uiso R . . . . .
H662 H 0.3655 0.6992 0.1695 0.0707 1.0000 Uiso R . . . . .
H663 H 0.4238 0.7288 0.0648 0.0707 1.0000 Uiso R . . . . .
H5711 H -0.0028 0.3763 0.1914 0.1127 0.251(10) Uiso R . P 1 2 .
H5712 H -0.0324 0.3422 0.1360 0.1127 0.251(10) Uiso R . P 1 2 .
H5811 H 0.0622 0.2350 0.2010 0.1376 0.251(10) Uiso R . P 1 2 .
H5812 H 0.0491 0.2757 0.1088 0.1376 0.251(10) Uiso R . P 1 2 .
H5813 H 0.1197 0.3239 0.1169 0.1376 0.251(10) Uiso R . P 1 2 .
H5911 H 0.1800 0.1492 0.2224 0.1389 0.464(8) Uiso R . P 1 4 .
H5912 H 0.1237 0.1874 0.2877 0.1389 0.464(8) Uiso R . P 1 4 .
H5913 H 0.1968 0.2506 0.1909 0.1389 0.464(8) Uiso R . P 1 4 .
H6011 H 0.2267 0.1217 0.3330 0.1379 0.464(8) Uiso R . P 1 4 .
H6012 H 0.2998 0.1849 0.2362 0.1379 0.464(8) Uiso R . P 1 4 .
H6111 H 0.2122 0.2342 0.4429 0.1136 0.464(8) Uiso R . P 1 4 .
H6112 H 0.1617 0.1564 0.4471 0.1136 0.464(8) Uiso R . P 1 4 .
H6211 H 0.2552 0.1132 0.5163 0.1369 0.464(8) Uiso R . P 1 4 .
H6212 H 0.3351 0.1746 0.4253 0.1369 0.464(8) Uiso R . P 1 4 .
H6213 H 0.2847 0.0968 0.4295 0.1369 0.464(8) Uiso R . P 1 4 .
H431 H 0.5999 0.9772 -0.3198 0.1045 1.0000 Uiso R . . . . .
H432 H 0.5759 1.0466 -0.2829 0.1045 1.0000 Uiso R . . . . .
H433 H 0.6247 0.9717 -0.2412 0.1045 1.0000 Uiso R . . . . .
H411 H 0.5196 0.9460 -0.4132 0.1047 1.0000 Uiso R . . . . .
H412 H 0.5167 0.8490 -0.3418 0.1047 1.0000 Uiso R . . . . .
H413 H 0.4724 0.8664 -0.4094 0.1047 1.0000 Uiso R . . . . .
H401 H 0.2651 0.7741 -0.1621 0.0711 1.0000 Uiso R . . . . .
H402 H 0.3519 0.7374 -0.1791 0.0711 1.0000 Uiso R . . . . .
H403 H 0.3076 0.7549 -0.2467 0.0711 1.0000 Uiso R . . . . .
H481 H 0.4094 1.0793 -0.0171 0.1031 1.0000 Uiso R . . . . .
H482 H 0.4274 1.1829 -0.0696 0.1031 1.0000 Uiso R . . . . .
H483 H 0.3525 1.1327 0.0296 0.1031 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.11538(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . Cl1 . 2.4199(10) yes
Co1 . N2 . 2.082(3) yes
Co1 . N3 . 2.072(3) yes
Co1 . N4 . 2.047(3) yes
Co1 . N7 . 2.034(3) yes
Co2 . Si1 . 3.1694(13) yes
Co2 . Si2 . 3.1205(12) yes
Co2 . Si3 . 3.1121(11) yes
Co2 . Si4 . 3.1536(13) yes
Co2 . N10 . 2.006(3) yes
Co2 . N11 . 1.949(3) yes
Co2 . N12 . 1.942(3) yes
Si1 . Si2 . 3.0144(19) yes
Si1 . N11 . 1.717(4) yes
Si1 . C39 . 1.872(5) yes
Si1 . C40 . 1.871(5) yes
Si1 . C41 . 1.876(5) yes
Si2 . N11 . 1.708(3) yes
Si2 . C42 . 1.879(4) yes
Si2 . C43 . 1.882(5) yes
Si2 . C44 . 1.847(7) yes
Si3 . Si4 . 3.0328(16) yes
Si3 . N12 . 1.719(3) yes
Si3 . C45 . 1.866(5) yes
Si3 . C46 . 1.888(5) yes
Si3 . C47 . 1.876(4) yes
Si4 . N12 . 1.711(3) yes
Si4 . C48 . 1.880(5) yes
Si4 . C49 . 1.879(5) yes
Si4 . C50 . 1.878(5) yes
O1 . C51 . 1.453(7) yes
O1 . C54 . 1.433(13) yes
O2 . C56 . 1.429(4) yes
O2 . C57 . 1.448(5) yes
O2 . C56 . 1.429(4) yes
O2 . C571 . 1.421(7) yes
O3 . C60 . 1.426(6) yes
O3 . C61 . 1.430(6) yes
O4 . C64 . 1.433(4) yes
O4 . C65 . 1.443(4) yes
O31 . C601 . 1.433(7) yes
O31 . C611 . 1.440(6) yes
N1 . N2 . 1.364(4) yes
N1 . C1 . 1.360(5) yes
N2 . C3 . 1.350(4) yes
N3 . C4 . 1.349(4) yes
N3 . C8 . 1.349(4) yes
N4 . N5 . 1.373(4) yes
N4 . C9 . 1.354(4) yes
N5 . C11 . 1.354(4) yes
N6 . N7 . 1.379(4) yes
N6 . C20 . 1.346(4) yes
N7 . C22 . 1.358(4) yes
N8 . C23 . 1.357(4) yes
N8 . C27 . 1.352(4) yes
N9 . N10 . 1.372(4) yes
N9 . C28 . 1.342(4) yes
N10 . C30 . 1.362(4) yes
C1 . C2 . 1.393(5) yes
C1 . C12 . 1.523(5) yes
C2 . C3 . 1.395(5) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.466(4) yes
C4 . C5 . 1.387(5) yes
C5 . C6 . 1.391(5) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.386(5) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.384(5) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.471(4) yes
C9 . C10 . 1.385(5) yes
C10 . C11 . 1.393(5) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.524(5) yes
C12 . C13 . 1.528(5) yes
C12 . C14 . 1.534(6) yes
C12 . C15 . 1.508(6) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.517(6) yes
C16 . C18 . 1.535(6) yes
C16 . C19 . 1.528(5) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.390(5) yes
C20 . C31 . 1.514(5) yes
C21 . C22 . 1.382(5) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.470(5) yes
C23 . C24 . 1.390(5) yes
C24 . C25 . 1.378(5) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.383(5) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.392(5) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.469(4) yes
C28 . C29 . 1.392(5) yes
C29 . C30 . 1.384(5) yes
C29 . H291 . 0.950 no
C30 . C35 . 1.521(5) yes
C31 . C32 . 1.519(6) yes
C31 . C33 . 1.524(6) yes
C31 . C34 . 1.535(6) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.521(5) yes
C35 . C37 . 1.519(5) yes
C35 . C38 . 1.519(6) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C41 . H413 . 0.950 no
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C42 . H423 . 0.950 no
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C43 . H433 . 0.950 no
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C44 . H443 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . H461 . 0.950 no
C46 . H462 . 0.950 no
C46 . H463 . 0.950 no
C47 . H471 . 0.950 no
C47 . H472 . 0.950 no
C47 . H473 . 0.950 no
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
C49 . H491 . 0.950 no
C49 . H492 . 0.950 no
C49 . H493 . 0.950 no
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C51 . C52 . 1.479(9) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.479(12) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . C54 . 1.479(15) yes
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C54 . H541 . 0.950 no
C54 . H542 . 0.950 no
C55 . C56 . 1.458(5) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C57 . C58 . 1.449(6) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
C59 . C60 . 1.459(7) yes
C59 . H591 . 0.950 no
C59 . H592 . 0.950 no
C59 . H593 . 0.950 no
C60 . H601 . 0.950 no
C60 . H602 . 0.950 no
C61 . C62 . 1.445(7) yes
C61 . H611 . 0.950 no
C61 . H612 . 0.950 no
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . C64 . 1.437(5) yes
C63 . H631 . 0.950 no
C63 . H632 . 0.950 no
C63 . H633 . 0.950 no
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C65 . C66 . 1.483(4) yes
C65 . H651 . 0.950 no
C65 . H652 . 0.950 no
C66 . H661 . 0.950 no
C66 . H662 . 0.950 no
C66 . H663 . 0.950 no
C571 . C581 . 1.438(7) yes
C571 . H5711 . 0.950 no
C571 . H5712 . 0.950 no
C581 . H5811 . 0.950 no
C581 . H5812 . 0.950 no
C581 . H5813 . 0.950 no
C591 . C601 . 1.450(7) yes
C591 . H5911 . 0.950 no
C591 . H5912 . 0.950 no
C591 . H5913 . 0.950 no
C601 . H6011 . 0.950 no
C601 . H6012 . 0.950 no
C611 . C621 . 1.434(7) yes
C611 . H6111 . 0.950 no
C611 . H6112 . 0.950 no
C621 . H6211 . 0.950 no
C621 . H6212 . 0.950 no
C621 . H6213 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Co1 . N2 . 94.70(8) yes
Cl1 . Co1 . N3 . 142.52(8) yes
N2 . Co1 . N3 . 76.17(10) yes
Cl1 . Co1 . N4 . 95.00(8) yes
N2 . Co1 . N4 . 146.52(11) yes
N3 . Co1 . N4 . 76.68(10) yes
Cl1 . Co1 . N7 . 98.30(8) yes
N2 . Co1 . N7 . 94.29(10) yes
N3 . Co1 . N7 . 118.37(10) yes
N4 . Co1 . N7 . 115.82(11) yes
Si1 . Co2 . Si2 . 57.26(4) yes
Si1 . Co2 . Si3 . 117.48(3) yes
Si2 . Co2 . Si3 . 95.33(3) yes
Si1 . Co2 . Si4 . 164.55(3) yes
Si2 . Co2 . Si4 . 107.46(4) yes
Si3 . Co2 . Si4 . 57.89(3) yes
Si1 . Co2 . N10 . 90.35(8) yes
Si2 . Co2 . N10 . 129.80(8) yes
Si3 . Co2 . N10 . 134.82(8) yes
Si4 . Co2 . N10 . 102.80(8) yes
Si1 . Co2 . N11 . 28.11(10) yes
Si2 . Co2 . N11 . 29.20(10) yes
Si3 . Co2 . N11 . 109.71(9) yes
Si4 . Co2 . N11 . 136.66(10) yes
N10 . Co2 . N11 . 110.38(12) yes
Si1 . Co2 . N12 . 145.36(9) yes
Si2 . Co2 . N12 . 103.57(9) yes
Si3 . Co2 . N12 . 29.66(9) yes
Si4 . Co2 . N12 . 28.24(9) yes
N10 . Co2 . N12 . 121.18(12) yes
N11 . Co2 . N12 . 128.21(13) yes
Co2 . Si1 . Si2 . 60.55(3) yes
Co2 . Si1 . N11 . 32.33(10) yes
Si2 . Si1 . N11 . 28.27(10) yes
Co2 . Si1 . C39 . 81.37(16) yes
Si2 . Si1 . C39 . 137.93(18) yes
N11 . Si1 . C39 . 112.4(2) yes
Co2 . Si1 . C40 . 113.43(15) yes
Si2 . Si1 . C40 . 104.52(17) yes
N11 . Si1 . C40 . 110.39(19) yes
C39 . Si1 . C40 . 106.8(3) yes
Co2 . Si1 . C41 . 134.8(2) yes
Si2 . Si1 . C41 . 91.4(2) yes
N11 . Si1 . C41 . 114.3(3) yes
C39 . Si1 . C41 . 105.2(3) yes
C40 . Si1 . C41 . 107.3(3) yes
Co2 . Si2 . Si1 . 62.18(3) yes
Co2 . Si2 . N11 . 33.81(12) yes
Si1 . Si2 . N11 . 28.42(12) yes
Co2 . Si2 . C42 . 139.43(16) yes
Si1 . Si2 . C42 . 90.56(19) yes
N11 . Si2 . C42 . 113.7(2) yes
Co2 . Si2 . C43 . 110.84(16) yes
Si1 . Si2 . C43 . 106.1(2) yes
N11 . Si2 . C43 . 112.8(2) yes
C42 . Si2 . C43 . 105.1(2) yes
Co2 . Si2 . C44 . 79.31(15) yes
Si1 . Si2 . C44 . 135.84(17) yes
N11 . Si2 . C44 . 110.0(2) yes
C42 . Si2 . C44 . 107.5(3) yes
C43 . Si2 . C44 . 107.3(3) yes
Co2 . Si3 . Si4 . 61.74(3) yes
Co2 . Si3 . N12 . 33.99(11) yes
Si4 . Si3 . N12 . 27.76(11) yes
Co2 . Si3 . C45 . 76.87(13) yes
Si4 . Si3 . C45 . 138.44(13) yes
N12 . Si3 . C45 . 110.74(17) yes
Co2 . Si3 . C46 . 122.92(15) yes
Si4 . Si3 . C46 . 97.00(19) yes
N12 . Si3 . C46 . 111.83(19) yes
C45 . Si3 . C46 . 109.1(2) yes
Co2 . Si3 . C47 . 128.69(15) yes
Si4 . Si3 . C47 . 97.50(15) yes
N12 . Si3 . C47 . 113.99(18) yes
C45 . Si3 . C47 . 105.9(2) yes
C46 . Si3 . C47 . 104.9(2) yes
Co2 . Si4 . Si3 . 60.37(3) yes
Co2 . Si4 . N12 . 32.48(10) yes
Si3 . Si4 . N12 . 27.89(10) yes
Co2 . Si4 . C48 . 122.46(19) yes
Si3 . Si4 . C48 . 101.9(2) yes
N12 . Si4 . C48 . 115.0(2) yes
Co2 . Si4 . C49 . 129.90(15) yes
Si3 . Si4 . C49 . 94.63(15) yes
N12 . Si4 . C49 . 112.87(18) yes
C48 . Si4 . C49 . 103.9(2) yes
Co2 . Si4 . C50 . 78.64(16) yes
Si3 . Si4 . C50 . 138.29(17) yes
N12 . Si4 . C50 . 110.73(19) yes
C48 . Si4 . C50 . 106.7(3) yes
C49 . Si4 . C50 . 107.0(2) yes
C51 . O1 . C54 . 103.2(7) yes
C56 . O2 . C57 . 112.31(7) yes
C56 . O2 . C571 . 112.32(7) yes
C60 . O3 . C61 . 112.33(7) yes
C64 . O4 . C65 . 112.35(7) yes
C601 . O31 . C611 . 112.33(7) yes
N2 . N1 . C1 . 106.8(3) yes
Co1 . N2 . N1 . 134.2(2) yes
Co1 . N2 . C3 . 116.3(2) yes
N1 . N2 . C3 . 109.2(3) yes
Co1 . N3 . C4 . 119.2(2) yes
Co1 . N3 . C8 . 118.3(2) yes
C4 . N3 . C8 . 121.6(3) yes
Co1 . N4 . N5 . 134.1(2) yes
Co1 . N4 . C9 . 116.0(2) yes
N5 . N4 . C9 . 108.6(3) yes
N4 . N5 . C11 . 107.0(3) yes
N7 . N6 . C20 . 107.5(3) yes
Co1 . N7 . N6 . 115.34(19) yes
Co1 . N7 . C22 . 135.8(2) yes
N6 . N7 . C22 . 108.1(3) yes
C23 . N8 . C27 . 118.2(3) yes
N10 . N9 . C28 . 107.1(2) yes
N9 . N10 . Co2 . 110.14(19) yes
N9 . N10 . C30 . 108.7(3) yes
Co2 . N10 . C30 . 141.1(2) yes
Co2 . N11 . Si1 . 119.56(17) yes
Co2 . N11 . Si2 . 116.98(19) yes
Si1 . N11 . Si2 . 123.30(19) yes
Co2 . N12 . Si3 . 116.35(17) yes
Co2 . N12 . Si4 . 119.28(16) yes
Si3 . N12 . Si4 . 124.35(18) yes
N1 . C1 . C2 . 110.3(3) yes
N1 . C1 . C12 . 120.2(3) yes
C2 . C1 . C12 . 129.5(3) yes
C1 . C2 . C3 . 104.4(3) yes
C1 . C2 . H21 . 127.8 no
C3 . C2 . H21 . 127.8 no
C2 . C3 . N2 . 109.3(3) yes
C2 . C3 . C4 . 134.7(3) yes
N2 . C3 . C4 . 115.9(3) yes
C3 . C4 . N3 . 111.9(3) yes
C3 . C4 . C5 . 128.0(3) yes
N3 . C4 . C5 . 120.1(3) yes
C4 . C5 . C6 . 118.5(3) yes
C4 . C5 . H51 . 120.8 no
C6 . C5 . H51 . 120.7 no
C5 . C6 . C7 . 120.7(3) yes
C5 . C6 . H61 . 119.4 no
C7 . C6 . H61 . 119.9 no
C6 . C7 . C8 . 118.3(3) yes
C6 . C7 . H71 . 120.9 no
C8 . C7 . H71 . 120.8 no
C7 . C8 . N3 . 120.5(3) yes
C7 . C8 . C9 . 127.7(3) yes
N3 . C8 . C9 . 111.5(3) yes
C8 . C9 . N4 . 115.5(3) yes
C8 . C9 . C10 . 134.9(3) yes
N4 . C9 . C10 . 109.5(3) yes
C9 . C10 . C11 . 104.8(3) yes
C9 . C10 . H101 . 127.8 no
C11 . C10 . H101 . 127.5 no
C10 . C11 . N5 . 110.2(3) yes
C10 . C11 . C16 . 127.9(3) yes
N5 . C11 . C16 . 121.9(3) yes
C1 . C12 . C13 . 108.9(3) yes
C1 . C12 . C14 . 109.2(3) yes
C13 . C12 . C14 . 108.3(4) yes
C1 . C12 . C15 . 111.2(3) yes
C13 . C12 . C15 . 109.5(4) yes
C14 . C12 . C15 . 109.7(4) yes
C12 . C13 . H131 . 109.4 no
C12 . C13 . H132 . 108.8 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 110.3 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 109.6 no
C12 . C14 . H142 . 108.8 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 110.0 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 110.0 no
C12 . C15 . H152 . 110.1 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 108.3 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 111.4(3) yes
C11 . C16 . C18 . 108.6(3) yes
C17 . C16 . C18 . 110.5(4) yes
C11 . C16 . C19 . 109.2(3) yes
C17 . C16 . C19 . 108.6(3) yes
C18 . C16 . C19 . 108.4(4) yes
C16 . C17 . H171 . 109.7 no
C16 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 109.5 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 109.9 no
C16 . C18 . H182 . 108.5 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 110.0 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 109.8 no
C16 . C19 . H192 . 109.4 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 109.2 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N6 . C20 . C21 . 109.9(3) yes
N6 . C20 . C31 . 122.4(3) yes
C21 . C20 . C31 . 127.7(3) yes
C20 . C21 . C22 . 105.4(3) yes
C20 . C21 . H211 . 127.1 no
C22 . C21 . H211 . 127.5 no
C21 . C22 . N7 . 109.2(3) yes
C21 . C22 . C23 . 127.0(3) yes
N7 . C22 . C23 . 123.8(3) yes
C22 . C23 . N8 . 115.6(3) yes
C22 . C23 . C24 . 122.5(3) yes
N8 . C23 . C24 . 121.8(3) yes
C23 . C24 . C25 . 119.6(3) yes
C23 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 120.8 no
C24 . C25 . C26 . 119.2(3) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 120.4 no
C25 . C26 . C27 . 118.9(3) yes
C25 . C26 . H261 . 120.8 no
C27 . C26 . H261 . 120.3 no
C26 . C27 . N8 . 122.4(3) yes
C26 . C27 . C28 . 121.5(3) yes
N8 . C27 . C28 . 116.1(3) yes
C27 . C28 . N9 . 119.6(3) yes
C27 . C28 . C29 . 130.0(3) yes
N9 . C28 . C29 . 110.4(3) yes
C28 . C29 . C30 . 105.1(3) yes
C28 . C29 . H291 . 127.4 no
C30 . C29 . H291 . 127.5 no
C29 . C30 . N10 . 108.7(3) yes
C29 . C30 . C35 . 126.6(3) yes
N10 . C30 . C35 . 124.7(3) yes
C20 . C31 . C32 . 111.0(3) yes
C20 . C31 . C33 . 109.8(3) yes
C32 . C31 . C33 . 108.3(4) yes
C20 . C31 . C34 . 108.8(3) yes
C32 . C31 . C34 . 111.4(4) yes
C33 . C31 . C34 . 107.5(4) yes
C31 . C32 . H321 . 109.7 no
C31 . C32 . H322 . 110.0 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 108.7 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 110.0 no
C31 . C33 . H332 . 109.0 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 110.0 no
C31 . C34 . H342 . 109.0 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.4 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C30 . C35 . C36 . 112.2(3) yes
C30 . C35 . C37 . 109.6(3) yes
C36 . C35 . C37 . 108.8(4) yes
C30 . C35 . C38 . 109.2(3) yes
C36 . C35 . C38 . 108.4(4) yes
C37 . C35 . C38 . 108.7(4) yes
C35 . C36 . H361 . 110.8 no
C35 . C36 . H362 . 108.9 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 108.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 111.0 no
C35 . C37 . H372 . 109.0 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 108.4 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 110.7 no
C35 . C38 . H382 . 109.3 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 108.4 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
Si1 . C39 . H391 . 109.2 no
Si1 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 109.5 no
Si1 . C39 . H393 . 110.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
Si1 . C40 . H401 . 110.0 no
Si1 . C40 . H402 . 109.1 no
H401 . C40 . H402 . 109.5 no
Si1 . C40 . H403 . 109.3 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
Si1 . C41 . H411 . 110.5 no
Si1 . C41 . H412 . 108.8 no
H411 . C41 . H412 . 109.5 no
Si1 . C41 . H413 . 109.1 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
Si2 . C42 . H421 . 110.0 no
Si2 . C42 . H422 . 108.3 no
H421 . C42 . H422 . 109.5 no
Si2 . C42 . H423 . 110.0 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
Si2 . C43 . H431 . 109.2 no
Si2 . C43 . H432 . 109.3 no
H431 . C43 . H432 . 109.5 no
Si2 . C43 . H433 . 109.9 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
Si2 . C44 . H441 . 110.7 no
Si2 . C44 . H442 . 109.0 no
H441 . C44 . H442 . 109.5 no
Si2 . C44 . H443 . 108.7 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
Si3 . C45 . H451 . 109.6 no
Si3 . C45 . H452 . 109.1 no
H451 . C45 . H452 . 109.5 no
Si3 . C45 . H453 . 109.8 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
Si3 . C46 . H461 . 109.4 no
Si3 . C46 . H462 . 109.7 no
H461 . C46 . H462 . 109.5 no
Si3 . C46 . H463 . 109.3 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.5 no
Si3 . C47 . H471 . 110.2 no
Si3 . C47 . H472 . 109.4 no
H471 . C47 . H472 . 109.5 no
Si3 . C47 . H473 . 108.8 no
H471 . C47 . H473 . 109.5 no
H472 . C47 . H473 . 109.5 no
Si4 . C48 . H481 . 109.6 no
Si4 . C48 . H482 . 108.4 no
H481 . C48 . H482 . 109.5 no
Si4 . C48 . H483 . 110.4 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
Si4 . C49 . H491 . 109.4 no
Si4 . C49 . H492 . 109.3 no
H491 . C49 . H492 . 109.5 no
Si4 . C49 . H493 . 109.7 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.5 no
Si4 . C50 . H501 . 109.5 no
Si4 . C50 . H502 . 109.4 no
H501 . C50 . H502 . 109.5 no
Si4 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
O1 . C51 . C52 . 112.7(6) yes
O1 . C51 . H511 . 108.7 no
C52 . C51 . H511 . 105.5 no
O1 . C51 . H512 . 109.3 no
C52 . C51 . H512 . 111.1 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C53 . 101.7(8) yes
C51 . C52 . H521 . 114.6 no
C53 . C52 . H521 . 113.1 no
C51 . C52 . H522 . 108.7 no
C53 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . C54 . 108.0(10) yes
C52 . C53 . H531 . 108.1 no
C54 . C53 . H531 . 112.5 no
C52 . C53 . H532 . 111.9 no
C54 . C53 . H532 . 107.0 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . O1 . 107.0(11) yes
C53 . C54 . H541 . 108.3 no
O1 . C54 . H541 . 108.8 no
C53 . C54 . H542 . 112.0 no
O1 . C54 . H542 . 111.2 no
H541 . C54 . H542 . 109.5 no
C56 . C55 . H551 . 106.4 no
C56 . C55 . H552 . 113.3 no
H551 . C55 . H552 . 109.5 no
C56 . C55 . H553 . 108.6 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C55 . C56 . O2 . 113.76(5) yes
C55 . C56 . H561 . 107.0 no
O2 . C56 . H561 . 105.2 no
C55 . C56 . H562 . 111.7 no
O2 . C56 . H562 . 109.4 no
H561 . C56 . H562 . 109.5 no
O2 . C57 . C58 . 113.71(7) yes
O2 . C57 . H571 . 108.5 no
C58 . C57 . H571 . 108.2 no
O2 . C57 . H572 . 106.3 no
C58 . C57 . H572 . 110.6 no
H571 . C57 . H572 . 109.5 no
C57 . C58 . H581 . 106.5 no
C57 . C58 . H582 . 112.1 no
H581 . C58 . H582 . 109.5 no
C57 . C58 . H583 . 109.8 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
C60 . C59 . H591 . 109.2 no
C60 . C59 . H592 . 113.3 no
H591 . C59 . H592 . 109.5 no
C60 . C59 . H593 . 105.8 no
H591 . C59 . H593 . 109.5 no
H592 . C59 . H593 . 109.5 no
C59 . C60 . O3 . 113.78(7) yes
C59 . C60 . H601 . 104.2 no
O3 . C60 . H601 . 106.0 no
C59 . C60 . H602 . 111.7 no
O3 . C60 . H602 . 111.2 no
H601 . C60 . H602 . 109.5 no
O3 . C61 . C62 . 113.76(7) yes
O3 . C61 . H611 . 107.3 no
C62 . C61 . H611 . 107.9 no
O3 . C61 . H612 . 108.8 no
C62 . C61 . H612 . 109.5 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . H621 . 107.8 no
C61 . C62 . H622 . 111.1 no
H621 . C62 . H622 . 109.5 no
C61 . C62 . H623 . 109.5 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C64 . C63 . H631 . 107.6 no
C64 . C63 . H632 . 109.5 no
H631 . C63 . H632 . 109.5 no
C64 . C63 . H633 . 111.3 no
H631 . C63 . H633 . 109.5 no
H632 . C63 . H633 . 109.5 no
C63 . C64 . O4 . 113.73(7) yes
C63 . C64 . H641 . 109.7 no
O4 . C64 . H641 . 108.8 no
C63 . C64 . H642 . 108.0 no
O4 . C64 . H642 . 107.0 no
H641 . C64 . H642 . 109.5 no
O4 . C65 . C66 . 113.78(7) yes
O4 . C65 . H651 . 106.9 no
C66 . C65 . H651 . 107.6 no
O4 . C65 . H652 . 109.5 no
C66 . C65 . H652 . 109.6 no
H651 . C65 . H652 . 109.5 no
C65 . C66 . H661 . 108.1 no
C65 . C66 . H662 . 111.2 no
H661 . C66 . H662 . 109.5 no
C65 . C66 . H663 . 109.1 no
H661 . C66 . H663 . 109.5 no
H662 . C66 . H663 . 109.5 no
O2 . C571 . C581 . 113.77(7) yes
O2 . C571 . H5711 . 112.6 no
C581 . C571 . H5711 . 116.6 no
O2 . C571 . H5712 . 101.0 no
C581 . C571 . H5712 . 101.4 no
H5711 . C571 . H5712 . 109.5 no
C571 . C581 . H5811 . 107.8 no
C571 . C581 . H5812 . 99.1 no
H5811 . C581 . H5812 . 109.5 no
C571 . C581 . H5813 . 120.8 no
H5811 . C581 . H5813 . 109.5 no
H5812 . C581 . H5813 . 109.5 no
C601 . C591 . H5911 . 109.5 no
C601 . C591 . H5912 . 111.3 no
H5911 . C591 . H5912 . 109.5 no
C601 . C591 . H5913 . 107.5 no
H5911 . C591 . H5913 . 109.5 no
H5912 . C591 . H5913 . 109.5 no
C591 . C601 . O31 . 113.77(7) yes
C591 . C601 . H6011 . 105.9 no
O31 . C601 . H6011 . 105.7 no
C591 . C601 . H6012 . 109.7 no
O31 . C601 . H6012 . 111.9 no
H6011 . C601 . H6012 . 109.5 no
O31 . C611 . C621 . 113.77(7) yes
O31 . C611 . H6111 . 107.7 no
C621 . C611 . H6111 . 104.1 no
O31 . C611 . H6112 . 107.7 no
C621 . C611 . H6112 . 113.9 no
H6111 . C611 . H6112 . 109.5 no
C611 . C621 . H6211 . 107.1 no
C611 . C621 . H6212 . 115.5 no
H6211 . C621 . H6212 . 109.5 no
C611 . C621 . H6213 . 105.7 no
H6211 . C621 . H6213 . 109.5 no
H6212 . C621 . H6213 . 109.5 no


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
N2 Co1 Cl1 Li2 166.42(19) . . . . no
N2 Co1 Cl1 Li3 -42.57(17) . . . . no
N3 Co1 Cl1 Li2 93.1(2) . . . . no
N3 Co1 Cl1 Li3 -115.9(2) . . . . no
N4 Co1 Cl1 Li2 18.50(19) . . . . no
N4 Co1 Cl1 Li3 169.51(17) . . . . no
N7 Co1 Cl1 Li2 -98.54(19) . . . . no
N7 Co1 Cl1 Li3 52.46(17) . . . . no
Cl1 Co1 N2 N1 38.5(3) . . . . no
Cl1 Co1 N2 C3 -148.0(2) . . . . no
N3 Co1 N2 N1 -178.4(3) . . . . no
N3 Co1 N2 C3 -4.9(2) . . . . no
N4 Co1 N2 N1 145.0(3) . . . . no
N4 Co1 N2 C3 -41.6(3) . . . . no
N7 Co1 N2 N1 -60.2(3) . . . . no
N7 Co1 N2 C3 113.3(2) . . . . no
Cl1 Co1 N3 C4 80.7(3) . . . . no
Cl1 Co1 N3 C8 -88.8(3) . . . . no
N2 Co1 N3 C4 1.2(2) . . . . no
N2 Co1 N3 C8 -168.3(2) . . . . no
N4 Co1 N3 C4 161.4(2) . . . . no
N4 Co1 N3 C8 -8.1(2) . . . . no
N7 Co1 N3 C4 -86.2(2) . . . . no
N7 Co1 N3 C8 104.3(2) . . . . no
Cl1 Co1 N4 N5 -39.2(3) . . . . no
Cl1 Co1 N4 C9 155.6(2) . . . . no
N2 Co1 N4 N5 -145.5(3) . . . . no
N2 Co1 N4 C9 49.2(3) . . . . no
N3 Co1 N4 N5 177.9(3) . . . . no
N3 Co1 N4 C9 12.7(2) . . . . no
N7 Co1 N4 N5 62.5(3) . . . . no
N7 Co1 N4 C9 -102.7(2) . . . . no
Cl1 Co1 N7 N6 -44.0(3) . . . . no
Cl1 Co1 N7 C22 148.1(4) . . . . no
N2 Co1 N7 N6 51.4(3) . . . . no
N2 Co1 N7 C22 -116.5(4) . . . . no
N3 Co1 N7 N6 128.0(2) . . . . no
N3 Co1 N7 C22 -39.9(4) . . . . no
N4 Co1 N7 N6 -143.7(2) . . . . no
N4 Co1 N7 C22 48.4(4) . . . . no
Si2 Co2 Si1 N11 2.5(2) . . . . no
Si2 Co2 Si1 C39 -161.43(17) . . . . no
Si2 Co2 Si1 C40 93.98(19) . . . . no
Si2 Co2 Si1 C41 -58.6(3) . . . . no
Si3 Co2 Si1 N11 80.4(2) . . . . no
Si3 Co2 Si1 C39 -83.55(17) . . . . no
Si3 Co2 Si1 C40 171.86(18) . . . . no
Si3 Co2 Si1 C41 19.3(3) . . . . no
N10 Co2 Si1 N11 -136.7(2) . . . . no
N10 Co2 Si1 C39 59.37(19) . . . . no
N10 Co2 Si1 C40 -45.2(2) . . . . no
N10 Co2 Si1 C41 162.2(3) . . . . no
N11 Co2 Si1 C39 -164.0(3) . . . . no
N11 Co2 Si1 C40 91.5(3) . . . . no
N11 Co2 Si1 C41 -61.1(3) . . . . no
N12 Co2 Si1 N11 66.4(3) . . . . no
N12 Co2 Si1 C39 -97.5(2) . . . . no
N12 Co2 Si1 C40 157.9(2) . . . . no
N12 Co2 Si1 C41 5.4(3) . . . . no
Si1 Co2 Si2 N11 -2.44(19) . . . . no
Si1 Co2 Si2 C42 -53.2(3) . . . . no
Si1 Co2 Si2 C43 97.8(2) . . . . no
Si1 Co2 Si2 C44 -157.7(2) . . . . no
Si3 Co2 Si2 N11 -121.84(19) . . . . no
Si3 Co2 Si2 C42 -172.6(3) . . . . no
Si3 Co2 Si2 C43 -21.6(2) . . . . no
Si3 Co2 Si2 C44 82.9(2) . . . . no
Si4 Co2 Si2 N11 -179.82(19) . . . . no
Si4 Co2 Si2 C42 129.4(3) . . . . no
Si4 Co2 Si2 C43 -79.6(2) . . . . no
Si4 Co2 Si2 C44 24.9(2) . . . . no
N10 Co2 Si2 N11 55.8(2) . . . . no
N10 Co2 Si2 C42 5.1(3) . . . . no
N10 Co2 Si2 C43 156.0(2) . . . . no
N10 Co2 Si2 C44 -99.4(2) . . . . no
N11 Co2 Si2 C42 -50.8(3) . . . . no
N11 Co2 Si2 C43 100.2(3) . . . . no
N11 Co2 Si2 C44 -155.3(3) . . . . no
N12 Co2 Si2 N11 -150.8(2) . . . . no
N12 Co2 Si2 C42 158.5(3) . . . . no
N12 Co2 Si2 C43 -50.6(2) . . . . no
N12 Co2 Si2 C44 54.0(2) . . . . no
Si1 Co2 Si3 N12 -163.9(2) . . . . no
Si1 Co2 Si3 C45 20.92(18) . . . . no
Si1 Co2 Si3 C46 -83.6(2) . . . . no
Si1 Co2 Si3 C47 120.93(19) . . . . no
Si2 Co2 Si3 N12 -108.2(2) . . . . no
Si2 Co2 Si3 C45 76.61(18) . . . . no
Si2 Co2 Si3 C46 -27.9(2) . . . . no
Si2 Co2 Si3 C47 176.63(19) . . . . no
Si4 Co2 Si3 N12 -0.9(2) . . . . no
Si4 Co2 Si3 C45 -176.09(18) . . . . no
Si4 Co2 Si3 C46 79.4(2) . . . . no
Si4 Co2 Si3 C47 -76.08(19) . . . . no
N10 Co2 Si3 N12 74.3(2) . . . . no
N10 Co2 Si3 C45 -100.9(2) . . . . no
N10 Co2 Si3 C46 154.7(2) . . . . no
N10 Co2 Si3 C47 -0.9(2) . . . . no
N11 Co2 Si3 N12 -134.3(2) . . . . no
N11 Co2 Si3 C45 50.5(2) . . . . no
N11 Co2 Si3 C46 -54.0(2) . . . . no
N11 Co2 Si3 C47 150.5(2) . . . . no
N12 Co2 Si3 C45 -175.2(3) . . . . no
N12 Co2 Si3 C46 80.4(3) . . . . no
N12 Co2 Si3 C47 -75.2(3) . . . . no
Si2 Co2 Si4 N12 86.2(2) . . . . no
Si2 Co2 Si4 C48 -0.1(3) . . . . no
Si2 Co2 Si4 C49 154.5(2) . . . . no
Si2 Co2 Si4 C50 -102.7(2) . . . . no
Si3 Co2 Si4 N12 1.0(2) . . . . no
Si3 Co2 Si4 C48 -85.3(3) . . . . no
Si3 Co2 Si4 C49 69.2(2) . . . . no
Si3 Co2 Si4 C50 172.0(2) . . . . no
N10 Co2 Si4 N12 -134.4(2) . . . . no
N10 Co2 Si4 C48 139.4(3) . . . . no
N10 Co2 Si4 C49 -66.1(2) . . . . no
N10 Co2 Si4 C50 36.7(2) . . . . no
N11 Co2 Si4 N12 86.1(3) . . . . no
N11 Co2 Si4 C48 -0.2(3) . . . . no
N11 Co2 Si4 C49 154.4(2) . . . . no
N11 Co2 Si4 C50 -102.8(2) . . . . no
N12 Co2 Si4 C48 -86.3(4) . . . . no
N12 Co2 Si4 C49 68.3(3) . . . . no
N12 Co2 Si4 C50 171.1(3) . . . . no
Si1 Co2 N10 N9 64.5(2) . . . . no
Si1 Co2 N10 C30 -114.7(4) . . . . no
Si2 Co2 N10 N9 18.8(3) . . . . no
Si2 Co2 N10 C30 -160.4(3) . . . . no
Si3 Co2 N10 N9 -164.48(16) . . . . no
Si3 Co2 N10 C30 16.3(4) . . . . no
Si4 Co2 N10 N9 -107.3(2) . . . . no
Si4 Co2 N10 C30 73.4(4) . . . . no
N11 Co2 N10 N9 44.3(2) . . . . no
N11 Co2 N10 C30 -134.9(4) . . . . no
N12 Co2 N10 N9 -130.7(2) . . . . no
N12 Co2 N10 C30 50.1(4) . . . . no
Si1 Co2 N11 Si2 175.6(3) . . . . no
Si2 Co2 N11 Si1 -175.6(3) . . . . no
Si3 Co2 N11 Si1 -111.68(18) . . . . no
Si3 Co2 N11 Si2 63.96(19) . . . . no
Si4 Co2 N11 Si1 -175.39(10) . . . . no
Si4 Co2 N11 Si2 0.3(3) . . . . no
N10 Co2 N11 Si1 47.1(2) . . . . no
N10 Co2 N11 Si2 -137.31(18) . . . . no
N12 Co2 N11 Si1 -138.45(18) . . . . no
N12 Co2 N11 Si2 37.2(3) . . . . no
Si1 Co2 N12 Si3 25.7(3) . . . . no
Si1 Co2 N12 Si4 -152.72(11) . . . . no
Si2 Co2 N12 Si3 76.65(19) . . . . no
Si2 Co2 N12 Si4 -101.71(19) . . . . no
Si3 Co2 N12 Si4 -178.4(4) . . . . no
Si4 Co2 N12 Si3 178.4(4) . . . . no
N10 Co2 N12 Si3 -127.04(18) . . . . no
N10 Co2 N12 Si4 54.6(2) . . . . no
N11 Co2 N12 Si3 59.0(2) . . . . no
N11 Co2 N12 Si4 -119.4(2) . . . . no
Co1 Cl1 Li2 O1 -123.9(3) . . . . no
Co1 Cl1 Li2 O2 107.9(3) . . . . no
Co1 Cl1 Li2 N5 -11.6(3) . . . . no
Li3 Cl1 Li2 O1 177.8(4) . . . . no
Li3 Cl1 Li2 O2 49.6(6) . . . . no
Li3 Cl1 Li2 N5 -69.9(6) . . . . no
Co1 Cl1 Li3 O3 -172.9(3) . . . . no
Co1 Cl1 Li3 N1 56.0(2) . . . . no
Co1 Cl1 Li3 N6 -53.6(2) . . . . no
Li2 Cl1 Li3 O3 -110.8(5) . . . . no
Li2 Cl1 Li3 N1 118.1(4) . . . . no
Li2 Cl1 Li3 N6 8.5(6) . . . . no
Co2 Si1 N11 Si2 -175.4(4) . . . . no
C39 Si1 N11 Co2 17.2(3) . . . . no
C39 Si1 N11 Si2 -158.2(2) . . . . no
C40 Si1 N11 Co2 -101.9(3) . . . . no
C40 Si1 N11 Si2 82.8(3) . . . . no
C41 Si1 N11 Co2 137.0(3) . . . . no
C41 Si1 N11 Si2 -38.3(3) . . . . no
Co2 Si2 N11 Si1 175.5(4) . . . . no
C42 Si2 N11 Co2 146.6(2) . . . . no
C42 Si2 N11 Si1 -37.9(3) . . . . no
C43 Si2 N11 Co2 -93.8(3) . . . . no
C43 Si2 N11 Si1 81.7(3) . . . . no
C44 Si2 N11 Co2 26.0(3) . . . . no
C44 Si2 N11 Si1 -158.6(3) . . . . no
Co2 Si3 N12 Si4 178.3(4) . . . . no
C45 Si3 N12 Co2 5.0(3) . . . . no
C45 Si3 N12 Si4 -176.7(3) . . . . no
C46 Si3 N12 Co2 -116.9(2) . . . . no
C46 Si3 N12 Si4 61.3(3) . . . . no
C47 Si3 N12 Co2 124.3(2) . . . . no
C47 Si3 N12 Si4 -57.4(3) . . . . no
Co2 Si4 N12 Si3 -178.2(4) . . . . no
C48 Si4 N12 Co2 111.7(3) . . . . no
C48 Si4 N12 Si3 -66.6(4) . . . . no
C49 Si4 N12 Co2 -129.3(2) . . . . no
C49 Si4 N12 Si3 52.4(3) . . . . no
C50 Si4 N12 Co2 -9.4(3) . . . . no
C50 Si4 N12 Si3 172.4(3) . . . . no
C54 O1 C51 C52 18.5(11) . . . . no
Li2 O1 C51 C52 -136.2(7) . . . . no
C51 O1 C54 C53 -26.7(13) . . . . no
Li2 O1 C54 C53 127.4(10) . . . . no
C51 O1 Li2 Cl1 114.5(6) . . . . no
C51 O1 Li2 O2 -129.7(6) . . . . no
C51 O1 Li2 N5 0.0(8) . . . . no
C54 O1 Li2 Cl1 -34.4(10) . . . . no
C54 O1 Li2 O2 81.5(11) . . . . no
C54 O1 Li2 N5 -148.9(9) . . . . no
C57 O2 C56 C55 -179.9(9) . . . . no
Li2 O2 C56 C55 0.4(14) . . . . no
C56 O2 C57 C58 -87.3(9) . . . . no
Li2 O2 C57 C58 92.4(8) . . . . no
C56 O2 Li2 Cl1 82.5(8) . . . . no
C56 O2 Li2 O1 -28.4(10) . . . . no
C56 O2 Li2 N5 -157.4(7) . . . . no
C57 O2 Li2 Cl1 -97.2(6) . . . . no
C57 O2 Li2 O1 152.0(6) . . . . no
C57 O2 Li2 N5 22.9(7) . . . . no
C61 O3 C60 C59 -86.6(12) . . . . no
Li3 O3 C60 C59 125.5(10) . . . . no
C60 O3 C61 C62 -79.9(15) . . . . no
Li3 O3 C61 C62 69.1(14) . . . . no
C60 O3 Li3 Cl1 43.6(7) . . . . no
C60 O3 Li3 N1 154.9(7) . . . . no
C60 O3 Li3 N6 -54.5(8) . . . . no
C61 O3 Li3 Cl1 -102.5(7) . . . . no
C61 O3 Li3 N1 8.8(9) . . . . no
C61 O3 Li3 N6 159.4(6) . . . . no
C65 O4 C64 C63 -143.4(4) . . . . no
Li1 O4 C64 C63 20.5(6) . . . . no
C64 O4 C65 C66 -65.0(5) . . . . no
Li1 O4 C65 C66 131.4(4) . . . . no
C64 O4 Li1 N8 -73.8(5) . . . . no
C64 O4 Li1 N9 25.7(7) . . . . no
C65 O4 Li1 N8 88.3(4) . . . . no
C65 O4 Li1 N9 -172.3(4) . . . . no
C1 N1 N2 Co1 173.8(2) . . . . no
C1 N1 N2 C3 0.0(3) . . . . no
Li3 N1 N2 Co1 3.5(3) . . . . no
Li3 N1 N2 C3 -170.3(3) . . . . no
N2 N1 C1 C2 0.1(3) . . . . no
N2 N1 C1 C12 177.6(3) . . . . no
Li3 N1 C1 C2 153.8(7) . . . . no
Li3 N1 C1 C12 -28.6(9) . . . . no
N2 N1 Li3 Cl1 -43.5(3) . . . . no
N2 N1 Li3 O3 -147.9(5) . . . . no
N2 N1 Li3 N6 58.8(3) . . . . no
C1 N1 Li3 Cl1 161.6(7) . . . . no
C1 N1 Li3 O3 57.2(10) . . . . no
C1 N1 Li3 N6 -96.1(8) . . . . no
Co1 N2 C3 C2 -175.08(19) . . . . no
Co1 N2 C3 C4 7.8(3) . . . . no
N1 N2 C3 C2 0.0(3) . . . . no
N1 N2 C3 C4 -177.1(2) . . . . no
Co1 N3 C4 C3 2.4(3) . . . . no
Co1 N3 C4 C5 -174.2(2) . . . . no
C8 N3 C4 C3 171.5(3) . . . . no
C8 N3 C4 C5 -5.1(5) . . . . no
Co1 N3 C8 C7 176.1(2) . . . . no
Co1 N3 C8 C9 2.4(3) . . . . no
C4 N3 C8 C7 6.9(5) . . . . no
C4 N3 C8 C9 -166.8(3) . . . . no
Co1 N4 N5 C11 -165.5(2) . . . . no
Co1 N4 N5 Li2 31.1(4) . . . . no
C9 N4 N5 C11 0.6(3) . . . . no
C9 N4 N5 Li2 -162.9(3) . . . . no
Co1 N4 C9 C8 -15.6(3) . . . . no
Co1 N4 C9 C10 168.5(2) . . . . no
N5 N4 C9 C8 175.6(2) . . . . no
N5 N4 C9 C10 -0.4(3) . . . . no
N4 N5 C11 C10 -0.5(3) . . . . no
N4 N5 C11 C16 178.5(3) . . . . no
Li2 N5 C11 C10 149.1(5) . . . . no
Li2 N5 C11 C16 -32.0(7) . . . . no
N4 N5 Li2 Cl1 -5.2(4) . . . . no
N4 N5 Li2 O1 99.9(4) . . . . no
N4 N5 Li2 O2 -123.1(4) . . . . no
C11 N5 Li2 Cl1 -155.5(4) . . . . no
C11 N5 Li2 O1 -50.4(8) . . . . no
C11 N5 Li2 O2 86.6(6) . . . . no
C20 N6 N7 Co1 -171.9(2) . . . . no
C20 N6 N7 C22 -0.7(4) . . . . no
Li3 N6 N7 Co1 -1.7(4) . . . . no
Li3 N6 N7 C22 169.5(3) . . . . no
N7 N6 C20 C21 0.6(4) . . . . no
N7 N6 C20 C31 -177.9(4) . . . . no
Li3 N6 C20 C21 -165.1(5) . . . . no
Li3 N6 C20 C31 16.4(7) . . . . no
N7 N6 Li3 Cl1 43.8(4) . . . . no
N7 N6 Li3 O3 138.5(4) . . . . no
N7 N6 Li3 N1 -65.0(4) . . . . no
C20 N6 Li3 Cl1 -150.8(4) . . . . no
C20 N6 Li3 O3 -56.2(7) . . . . no
C20 N6 Li3 N1 100.3(5) . . . . no
Co1 N7 C22 C21 169.1(3) . . . . no
Co1 N7 C22 C23 -13.2(6) . . . . no
N6 N7 C22 C21 0.5(4) . . . . no
N6 N7 C22 C23 178.3(3) . . . . no
C27 N8 C23 C22 174.2(3) . . . . no
C27 N8 C23 C24 -1.4(5) . . . . no
Li1 N8 C23 C22 -25.3(5) . . . . no
Li1 N8 C23 C24 159.1(3) . . . . no
C23 N8 C27 C26 -0.1(5) . . . . no
C23 N8 C27 C28 178.9(3) . . . . no
Li1 N8 C27 C26 -164.7(3) . . . . no
Li1 N8 C27 C28 14.3(4) . . . . no
C23 N8 Li1 O4 -37.8(5) . . . . no
C23 N8 Li1 N9 -172.5(3) . . . . no
C27 N8 Li1 O4 124.1(3) . . . . no
C27 N8 Li1 N9 -10.6(3) . . . . no
C28 N9 N10 Co2 -179.9(2) . . . . no
C28 N9 N10 C30 -0.4(4) . . . . no
Li1 N9 N10 Co2 -5.1(5) . . . . no
Li1 N9 N10 C30 174.4(4) . . . . no
N10 N9 C28 C27 178.7(3) . . . . no
N10 N9 C28 C29 -0.1(4) . . . . no
Li1 N9 C28 C27 2.0(4) . . . . no
Li1 N9 C28 C29 -176.7(3) . . . . no
N10 N9 Li1 O4 80.2(7) . . . . no
N10 N9 Li1 N8 -170.2(4) . . . . no
C28 N9 Li1 O4 -105.1(5) . . . . no
C28 N9 Li1 N8 4.6(3) . . . . no
Co2 N10 C30 C29 180.0(3) . . . . no
Co2 N10 C30 C35 -2.5(6) . . . . no
N9 N10 C30 C29 0.7(4) . . . . no
N9 N10 C30 C35 178.3(3) . . . . no
N1 C1 C2 C3 -0.1(3) . . . . no
C12 C1 C2 C3 -177.3(3) . . . . no
N1 C1 C12 C13 -80.5(4) . . . . no
N1 C1 C12 C14 161.5(3) . . . . no
N1 C1 C12 C15 40.3(5) . . . . no
C2 C1 C12 C13 96.5(5) . . . . no
C2 C1 C12 C14 -21.6(5) . . . . no
C2 C1 C12 C15 -142.7(4) . . . . no
C1 C2 C3 N2 0.1(3) . . . . no
C1 C2 C3 C4 176.4(3) . . . . no
N2 C3 C4 N3 -6.6(4) . . . . no
N2 C3 C4 C5 169.6(3) . . . . no
C2 C3 C4 N3 177.3(3) . . . . no
C2 C3 C4 C5 -6.6(6) . . . . no
N3 C4 C5 C6 0.1(4) . . . . no
C3 C4 C5 C6 -175.8(3) . . . . no
C4 C5 C6 C7 2.9(4) . . . . no
C5 C6 C7 C8 -1.2(4) . . . . no
C6 C7 C8 N3 -3.7(4) . . . . no
C6 C7 C8 C9 168.9(3) . . . . no
N3 C8 C9 N4 8.5(4) . . . . no
N3 C8 C9 C10 -176.9(3) . . . . no
C7 C8 C9 N4 -164.7(3) . . . . no
C7 C8 C9 C10 10.0(6) . . . . no
N4 C9 C10 C11 0.1(3) . . . . no
C8 C9 C10 C11 -174.8(3) . . . . no
C9 C10 C11 N5 0.2(3) . . . . no
C9 C10 C11 C16 -178.6(3) . . . . no
N5 C11 C16 C17 19.1(5) . . . . no
N5 C11 C16 C18 -102.8(5) . . . . no
N5 C11 C16 C19 139.1(4) . . . . no
C10 C11 C16 C17 -162.1(4) . . . . no
C10 C11 C16 C18 76.0(5) . . . . no
C10 C11 C16 C19 -42.1(5) . . . . no
N6 C20 C21 C22 -0.3(4) . . . . no
C31 C20 C21 C22 178.1(4) . . . . no
N6 C20 C31 C32 -36.6(6) . . . . no
N6 C20 C31 C33 -156.3(4) . . . . no
N6 C20 C31 C34 86.3(5) . . . . no
C21 C20 C31 C32 145.3(4) . . . . no
C21 C20 C31 C33 25.6(6) . . . . no
C21 C20 C31 C34 -91.8(5) . . . . no
C20 C21 C22 N7 -0.2(4) . . . . no
C20 C21 C22 C23 -177.9(4) . . . . no
N7 C22 C23 N8 140.3(3) . . . . no
N7 C22 C23 C24 -44.1(5) . . . . no
C21 C22 C23 N8 -42.3(5) . . . . no
C21 C22 C23 C24 133.3(4) . . . . no
N8 C23 C24 C25 1.6(5) . . . . no
C22 C23 C24 C25 -173.7(3) . . . . no
C23 C24 C25 C26 -0.2(6) . . . . no
C24 C25 C26 C27 -1.2(5) . . . . no
C25 C26 C27 N8 1.5(5) . . . . no
C25 C26 C27 C28 -177.5(3) . . . . no
N8 C27 C28 N9 -11.9(5) . . . . no
N8 C27 C28 C29 166.6(3) . . . . no
C26 C27 C28 N9 167.2(3) . . . . no
C26 C27 C28 C29 -14.4(5) . . . . no
N9 C28 C29 C30 0.5(4) . . . . no
C27 C28 C29 C30 -178.1(3) . . . . no
C28 C29 C30 N10 -0.8(4) . . . . no
C28 C29 C30 C35 -178.3(3) . . . . no
N10 C30 C35 C36 27.6(5) . . . . no
N10 C30 C35 C37 148.5(4) . . . . no
N10 C30 C35 C38 -92.5(5) . . . . no
C29 C30 C35 C36 -155.3(4) . . . . no
C29 C30 C35 C37 -34.3(5) . . . . no
C29 C30 C35 C38 84.6(5) . . . . no
O1 C51 C52 C53 -2.5(11) . . . . no
C51 C52 C53 C54 -14.4(13) . . . . no
C52 C53 C54 O1 26.8(15) . . . . no

# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 


# start Validation Reply Form
_vrf_PLAT201_14027               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         15 Why ? 
RESPONSE: 
Solvent molecule not included in the main residue(s) are 
refined using isotropic displacement parameters.
;
####################################################################### 
# 
# 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_14019
_audit_block_doi                 10.5517/ccdc.csd.cc1q648b
_database_code_depnum_ccdc_archive 'CCDC 1584821'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7DT04253A 2018
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-02-06 downloaded from the CCDC.
;
_audit_creation_date             14-04-14
_audit_creation_method           CRYSTALS_ver_14.40

_oxford_structure_analysis_title 'mo_14019_0m in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_cell_length_a                   39.4116(19)
_cell_length_b                   16.2047(9)
_cell_length_c                   22.1375(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.412(3)
_cell_angle_gamma                90
_cell_volume                     13629.8(12)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
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
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C138 H164 Co5 N30 
# Dc =      1.24 Fooo =   5348.00 Mu =      6.55 M =   1268.84
# Found Formula = C138.00 H164 Co5 N30 
# Dc =      1.24 FOOO =   5348.00 Mu =      6.55 M =   1268.84

_chemical_formula_sum            'C138.00 H164 Co5 N30'
_chemical_formula_moiety         'C138.00 H164 Co5 N30'
_chemical_compound_source        ?
_chemical_formula_weight         2537.69


_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3
_cell_measurement_theta_max      14
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.072
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_max          0.380

_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5348.002
_exptl_absorpt_coefficient_mu    0.655

# Sheldrick geometric approximatio 0.90 0.95 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      150
_diffrn_reflns_number            12068
_reflns_number_total             12068
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12068 
# Theoretical number of reflections is about 24163 


_diffrn_reflns_theta_min         1.366
_diffrn_reflns_theta_max         25.058
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        25.058
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -46
_reflns_limit_h_max              45
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_oxford_diffrn_Wilson_B_factor   2.61
_oxford_diffrn_Wilson_scale      1127.41

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.94
_refine_diff_density_max         1.55


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         12018
_refine_ls_number_restraints     222
_refine_ls_number_parameters     792
_oxford_refine_ls_R_factor_ref   0.1044
_refine_ls_wR_factor_ref         0.1863
_refine_ls_goodness_of_fit_ref   0.9681
_refine_ls_shift/su_max          0.0496745
_refine_ls_shift/su_mean         0.0011523


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12018
_refine_ls_R_factor_all          0.1044
_refine_ls_wR_factor_all         0.1863

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8061
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_gt          0.1708

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.646085(17) 0.82032(4) 0.35377(3) 0.0338 1.0000 Uani . . . . . .
Co2 Co 0.649157(18) 0.98113(4) 0.45942(3) 0.0361 1.0000 Uani . . . . . .
Co3 Co 0.5000 0.77805(6) 0.2500 0.0314 1.0000 Uani S T . . . .
N1 N 0.59563(11) 0.6600(3) 0.2963(2) 0.0378 1.0000 Uani . . . . . .
N2 N 0.62184(10) 0.7148(3) 0.30033(18) 0.0336 1.0000 Uani . . . . . .
N3 N 0.67628(11) 0.8020(3) 0.29216(19) 0.0368 1.0000 Uani . . . . . .
N4 N 0.68106(10) 0.9215(3) 0.36895(18) 0.0359 1.0000 Uani . . . . . .
N5 N 0.68571(11) 0.9897(3) 0.40572(18) 0.0355 1.0000 Uani . . . . . .
N6 N 0.66988(11) 0.7854(3) 0.44359(19) 0.0392 1.0000 Uani . . . . . .
N7 N 0.66585(11) 0.8520(3) 0.47873(18) 0.0400 1.0000 Uani . . . . . .
N8 N 0.66821(11) 0.9699(3) 0.55653(19) 0.0414 1.0000 Uani . . . . . .
N9 N 0.64242(11) 1.0987(3) 0.4883(2) 0.0417 1.0000 Uani . . . . . .
N10 N 0.63080(12) 1.1717(3) 0.4603(2) 0.0455 1.0000 Uani . . . . . .
N11 N 0.60118(11) 0.9384(3) 0.40239(19) 0.0395 1.0000 Uani . . . . . .
N12 N 0.60503(10) 0.8970(3) 0.35038(18) 0.0351 1.0000 Uani . . . . . .
N13 N 0.54049(10) 0.8229(2) 0.21596(18) 0.0321 1.0000 Uani . . . . . .
N14 N 0.48317(10) 0.7326(3) 0.16550(19) 0.0357 1.0000 Uani . . . . . .
N15 N 0.45408(11) 0.6926(3) 0.1304(2) 0.0418 1.0000 Uani . . . . . .
C1 C 0.59616(11) 0.5982(3) 0.2547(2) 0.0403 1.0000 Uani D . . . . .
C2 C 0.62386(13) 0.6167(3) 0.2296(2) 0.0424 1.0000 Uani . . . . . .
C3 C 0.63908(13) 0.6880(3) 0.2591(2) 0.0372 1.0000 Uani . . . . . .
C4 C 0.67035(13) 0.7344(3) 0.2553(2) 0.0375 1.0000 Uani . . . . . .
C5 C 0.69354(15) 0.7128(3) 0.2202(2) 0.0438 1.0000 Uani . . . . . .
C6 C 0.72341(15) 0.7605(4) 0.2263(3) 0.0510 1.0000 Uani . . . . . .
C7 C 0.72979(15) 0.8285(4) 0.2649(3) 0.0466 1.0000 Uani . . . . . .
C8 C 0.70495(13) 0.8493(3) 0.2969(2) 0.0378 1.0000 Uani . . . . . .
C9 C 0.70611(13) 0.9199(3) 0.3380(2) 0.0360 1.0000 Uani . . . . . .
C10 C 0.72783(13) 0.9888(3) 0.3549(2) 0.0369 1.0000 Uani . . . . . .
C11 C 0.71432(13) 1.0313(3) 0.3973(2) 0.0342 1.0000 Uani . . . . . .
C12 C 0.57029(10) 0.5276(2) 0.2404(2) 0.0510 1.0000 Uani D . . . . .
C13 C 0.5865(3) 0.4518(7) 0.2764(11) 0.099(11) 0.240(12) Uiso D . P 1 3 .
C14 C 0.5607(6) 0.5088(13) 0.1709(4) 0.15(2) 0.240(12) Uiso D . P 1 3 .
C15 C 0.5373(4) 0.5505(8) 0.2592(13) 0.093(11) 0.240(12) Uiso D . P 1 3 .
C16 C 0.72760(13) 1.1130(3) 0.4281(2) 0.0376 1.0000 Uani . . . . . .
C17 C 0.76380(15) 1.1314(4) 0.4183(3) 0.0518 1.0000 Uani . . . . . .
C18 C 0.73123(15) 1.1118(3) 0.4987(3) 0.0473 1.0000 Uani . . . . . .
C19 C 0.70196(17) 1.1821(4) 0.3977(3) 0.0580 1.0000 Uani . . . . . .
C20 C 0.68763(14) 0.7252(4) 0.4827(3) 0.0455 1.0000 Uani . . . . . .
C21 C 0.69443(14) 0.7546(4) 0.5437(2) 0.0453 1.0000 Uani . . . . . .
C22 C 0.68032(14) 0.8330(3) 0.5391(2) 0.0413 1.0000 Uani . . . . . .
C23 C 0.68092(14) 0.8992(4) 0.5838(2) 0.0439 1.0000 Uani . . . . . .
C24 C 0.69312(18) 0.8931(4) 0.6490(3) 0.0621 1.0000 Uani . . . . . .
C25 C 0.69118(19) 0.9638(5) 0.6834(3) 0.0681 1.0000 Uani . . . . . .
C26 C 0.67843(17) 1.0365(4) 0.6547(3) 0.0586 1.0000 Uani . . . . . .
C27 C 0.66700(14) 1.0393(4) 0.5898(2) 0.0443 1.0000 Uani . . . . . .
C28 C 0.65286(14) 1.1107(3) 0.5511(2) 0.0423 1.0000 Uani . . . . . .
C29 C 0.64848(15) 1.1924(4) 0.5643(3) 0.0484 1.0000 Uani . . . . . .
C30 C 0.63443(15) 1.2293(4) 0.5060(3) 0.0481 1.0000 Uani . . . . . .
C31 C 0.70032(19) 0.6453(4) 0.4606(3) 0.0685 1.0000 Uani . U . . . .
C32 C 0.7152(2) 0.6642(5) 0.4022(4) 0.0854 1.0000 Uani . U . . . .
C33 C 0.6728(3) 0.5896(5) 0.4318(5) 0.1245 1.0000 Uani . U . . . .
C34 C 0.7312(2) 0.6149(5) 0.5078(4) 0.0943 1.0000 Uani . U . . . .
C35 C 0.62281(17) 1.3172(4) 0.4892(3) 0.0570 1.0000 Uani . . . . . .
C36 C 0.6416(2) 1.3518(4) 0.4426(3) 0.0716 1.0000 Uani . . . . . .
C37 C 0.58330(19) 1.3174(5) 0.4579(4) 0.0811 1.0000 Uani . . . . . .
C38 C 0.6314(2) 1.3701(4) 0.5486(3) 0.0744 1.0000 Uani . . . . . .
C39 C 0.56671(14) 0.9586(4) 0.3924(3) 0.0497 1.0000 Uani . . . . . .
C40 C 0.54810(14) 0.9320(4) 0.3331(3) 0.0457 1.0000 Uani . . . . . .
C41 C 0.57302(12) 0.8949(3) 0.3086(2) 0.0355 1.0000 Uani . . . . . .
C42 C 0.56976(12) 0.8657(3) 0.2446(2) 0.0346 1.0000 Uani . . . . . .
C43 C 0.59500(13) 0.8857(3) 0.2139(2) 0.0407 1.0000 Uani . . . . . .
C44 C 0.59090(14) 0.8598(4) 0.1536(3) 0.0473 1.0000 Uani . . . . . .
C45 C 0.56168(14) 0.8147(4) 0.1240(2) 0.0470 1.0000 Uani . . . . . .
C46 C 0.53669(13) 0.7971(3) 0.1558(2) 0.0377 1.0000 Uani . . . . . .
C47 C 0.50487(13) 0.7503(3) 0.1287(2) 0.0399 1.0000 Uani . . . . . .
C48 C 0.48984(15) 0.7223(4) 0.0688(3) 0.0548 1.0000 Uani . . . . . .
C49 C 0.45834(12) 0.6867(4) 0.0716(2) 0.0527 1.0000 Uani D . . . . .
C50 C 0.55038(16) 0.9995(5) 0.4389(3) 0.0709 1.0000 Uani . . . . . .
C51 C 0.5715(2) 0.9797(6) 0.5063(3) 0.0877 1.0000 Uani . . . . . .
C52 C 0.5483(2) 1.0912(6) 0.4303(4) 0.1087 1.0000 Uani . U . . . .
C53 C 0.51245(19) 0.9677(7) 0.4279(4) 0.1107 1.0000 Uani . U . . . .
C54 C 0.42975(11) 0.6526(3) 0.0179(2) 0.0739 1.0000 Uani D . . . . .
C55 C 0.3989(4) 0.6246(17) 0.0414(4) 0.115(11) 0.285(14) Uiso D . P 1 5 .
C56 C 0.4439(3) 0.5794(13) -0.0112(9) 0.110(13) 0.285(14) Uiso D . P 1 5 .
C57 C 0.4175(6) 0.7186(8) -0.0314(7) 0.127(12) 0.285(14) Uiso D . P 1 5 .
C58 C 0.6691(3) 0.6642(5) 0.7268(9) 0.107(7) 0.342(18) Uiso D . P 1 7 .
C59 C 0.6700(2) 0.6119(6) 0.6795(6) 0.099(7) 0.342(18) Uiso D . P 1 7 .
C60 C 0.68634(15) 0.5373(3) 0.6919(3) 0.0736 1.0000 Uani D . . . . .
C61 C 0.7031(2) 0.5164(7) 0.7527(5) 0.092(9) 0.342(18) Uiso D . P 1 7 .
C62 C 0.7022(3) 0.5682(12) 0.8006(4) 0.094(9) 0.342(18) Uiso D . P 1 7 .
C63 C 0.6851(4) 0.6417(10) 0.7877(8) 0.079(8) 0.342(18) Uiso D . P 1 7 .
C64 C 0.6065(4) 0.8593(12) 0.7953(4) 0.108(5) 0.590(16) Uiso D . P 1 2 .
C65 C 0.6220(2) 0.8963(7) 0.7547(5) 0.141(4) 1.0000 Uiso D . . . . .
C66 C 0.6067(3) 0.8932(7) 0.6918(4) 0.153(5) 1.0000 Uiso D . . . . .
C67 C 0.5777(4) 0.8459(12) 0.6697(4) 0.164(8) 0.590(16) Uiso D . P 1 2 .
C68 C 0.5615(5) 0.8095(17) 0.7098(7) 0.229(13) 0.590(16) Uiso D . P 1 2 .
C69 C 0.5764(6) 0.8151(19) 0.7726(6) 0.224(12) 0.590(16) Uiso D . P 1 2 .
C131 C 0.5637(3) 0.4951(5) 0.3011(4) 0.1007 0.760(12) Uani D . P 1 4 .
C141 C 0.58489(19) 0.4588(4) 0.2088(5) 0.0915 0.760(12) Uani D . P 1 4 .
C151 C 0.53606(16) 0.5566(4) 0.1976(5) 0.0944 0.760(12) Uani D . P 1 4 .
C551 C 0.4179(3) 0.5701(5) 0.0357(4) 0.1128 0.715(14) Uani D . P 1 6 .
C561 C 0.4436(2) 0.6425(8) -0.0389(4) 0.1218 0.715(14) Uani D . P 1 6 .
C571 C 0.39853(19) 0.7116(6) 0.0023(4) 0.0896 0.715(14) Uani D . P 1 6 .
C581 C 0.6621(3) 0.6708(5) 0.6892(5) 0.080(4) 0.658(18) Uiso D . P 1 8 .
C591 C 0.6701(3) 0.6040(5) 0.6590(3) 0.076(3) 0.658(18) Uiso D . P 1 8 .
C611 C 0.6938(3) 0.5374(5) 0.7557(3) 0.085(4) 0.658(18) Uiso D . P 1 8 .
C621 C 0.6871(4) 0.6055(7) 0.7869(3) 0.098(5) 0.658(18) Uiso D . P 1 8 .
C631 C 0.6712(3) 0.6716(5) 0.7539(5) 0.081(4) 0.658(18) Uiso D . P 1 8 .
C641 C 0.6024(4) 0.8883(16) 0.7956(4) 0.123(8) 0.410(16) Uiso D . P 1 1 .
C671 C 0.5712(4) 0.890(2) 0.6706(5) 0.158(9) 0.410(16) Uiso D . P 1 1 .
C681 C 0.5510(3) 0.886(3) 0.7113(8) 0.229(13) 0.410(16) Uiso D . P 1 1 .
C691 C 0.5668(4) 0.885(3) 0.7740(7) 0.221(13) 0.410(16) Uiso D . P 1 1 .
H1 H 0.5830(15) 0.664(4) 0.322(3) 0.0500 1.0000 Uiso . . . . . .
H21 H 0.6311 0.5860 0.1986 0.0506 1.0000 Uiso R . . . . .
H51 H 0.6887 0.6669 0.1926 0.0518 1.0000 Uiso R . . . . .
H61 H 0.7398 0.7460 0.2034 0.0631 1.0000 Uiso R . . . . .
H71 H 0.7507 0.8601 0.2701 0.0580 1.0000 Uiso R . . . . .
H101 H 0.7476 1.0035 0.3402 0.0447 1.0000 Uiso R . . . . .
H131 H 0.5702 0.4074 0.2673 0.0952 0.240(12) Uiso R . P 1 3 .
H132 H 0.6080 0.4352 0.2684 0.0952 0.240(12) Uiso R . P 1 3 .
H133 H 0.5907 0.4669 0.3192 0.0952 0.240(12) Uiso R . P 1 3 .
H141 H 0.5444 0.4643 0.1619 0.1136 0.240(12) Uiso R . P 1 3 .
H142 H 0.5823 0.4921 0.1629 0.1136 0.240(12) Uiso R . P 1 3 .
H143 H 0.5514 0.5546 0.1451 0.1136 0.240(12) Uiso R . P 1 3 .
H151 H 0.5210 0.5060 0.2501 0.0871 0.240(12) Uiso R . P 1 3 .
H152 H 0.5414 0.5656 0.3020 0.0871 0.240(12) Uiso R . P 1 3 .
H153 H 0.5279 0.5963 0.2334 0.0871 0.240(12) Uiso R . P 1 3 .
H171 H 0.7719 1.1827 0.4376 0.0643 1.0000 Uiso R . . . . .
H172 H 0.7798 1.0890 0.4368 0.0643 1.0000 Uiso R . . . . .
H173 H 0.7622 1.1346 0.3748 0.0643 1.0000 Uiso R . . . . .
H181 H 0.7396 1.1640 0.5159 0.0591 1.0000 Uiso R . . . . .
H182 H 0.7474 1.0701 0.5179 0.0591 1.0000 Uiso R . . . . .
H183 H 0.7090 1.1010 0.5061 0.0591 1.0000 Uiso R . . . . .
H191 H 0.7100 1.2338 0.4164 0.0730 1.0000 Uiso R . . . . .
H192 H 0.7007 1.1840 0.3543 0.0730 1.0000 Uiso R . . . . .
H193 H 0.6793 1.1706 0.4031 0.0730 1.0000 Uiso R . . . . .
H211 H 0.7064 0.7267 0.5811 0.0575 1.0000 Uiso R . . . . .
H241 H 0.7026 0.8430 0.6687 0.0764 1.0000 Uiso R . . . . .
H251 H 0.6981 0.9618 0.7279 0.0817 1.0000 Uiso R . . . . .
H261 H 0.6773 1.0849 0.6784 0.0719 1.0000 Uiso R . . . . .
H291 H 0.6541 1.2174 0.6045 0.0587 1.0000 Uiso R . . . . .
H321 H 0.7233 0.6147 0.3876 0.1196 1.0000 Uiso R . . . . .
H322 H 0.7342 0.7021 0.4145 0.1196 1.0000 Uiso R . . . . .
H323 H 0.6971 0.6877 0.3696 0.1196 1.0000 Uiso R . . . . .
H331 H 0.6821 0.5407 0.4188 0.1451 1.0000 Uiso R . . . . .
H332 H 0.6607 0.5763 0.4624 0.1451 1.0000 Uiso R . . . . .
H333 H 0.6569 0.6148 0.3968 0.1451 1.0000 Uiso R . . . . .
H341 H 0.7393 0.5647 0.4944 0.1495 1.0000 Uiso R . . . . .
H342 H 0.7494 0.6550 0.5146 0.1495 1.0000 Uiso R . . . . .
H343 H 0.7247 0.6057 0.5456 0.1495 1.0000 Uiso R . . . . .
H361 H 0.6341 1.4070 0.4323 0.0871 1.0000 Uiso R . . . . .
H362 H 0.6663 1.3510 0.4610 0.0871 1.0000 Uiso R . . . . .
H363 H 0.6361 1.3191 0.4057 0.0871 1.0000 Uiso R . . . . .
H371 H 0.5756 1.3722 0.4467 0.1028 1.0000 Uiso R . . . . .
H372 H 0.5714 1.2960 0.4865 0.1028 1.0000 Uiso R . . . . .
H373 H 0.5783 1.2839 0.4213 0.1028 1.0000 Uiso R . . . . .
H381 H 0.6243 1.4256 0.5385 0.0840 1.0000 Uiso R . . . . .
H382 H 0.6560 1.3684 0.5673 0.0840 1.0000 Uiso R . . . . .
H383 H 0.6193 1.3487 0.5771 0.0840 1.0000 Uiso R . . . . .
H401 H 0.5236 0.9380 0.3141 0.0568 1.0000 Uiso R . . . . .
H431 H 0.6152 0.9168 0.2347 0.0504 1.0000 Uiso R . . . . .
H441 H 0.6081 0.8728 0.1322 0.0590 1.0000 Uiso R . . . . .
H451 H 0.5586 0.7958 0.0822 0.0573 1.0000 Uiso R . . . . .
H481 H 0.4991 0.7255 0.0335 0.0718 1.0000 Uiso R . . . . .
H511 H 0.5612 1.0060 0.5354 0.1173 1.0000 Uiso R . . . . .
H512 H 0.5951 0.9986 0.5127 0.1173 1.0000 Uiso R . . . . .
H513 H 0.5716 0.9217 0.5124 0.1173 1.0000 Uiso R . . . . .
H521 H 0.5375 1.1152 0.4598 0.1259 1.0000 Uiso R . . . . .
H522 H 0.5715 1.1124 0.4369 0.1259 1.0000 Uiso R . . . . .
H523 H 0.5349 1.1042 0.3890 0.1259 1.0000 Uiso R . . . . .
H531 H 0.5013 0.9936 0.4561 0.1264 1.0000 Uiso R . . . . .
H532 H 0.4997 0.9799 0.3860 0.1264 1.0000 Uiso R . . . . .
H533 H 0.5129 0.9097 0.4343 0.1264 1.0000 Uiso R . . . . .
H551 H 0.3809 0.6028 0.0078 0.1463 0.285(14) Uiso R . P 1 5 .
H552 H 0.3897 0.6685 0.0606 0.1463 0.285(14) Uiso R . P 1 5 .
H553 H 0.4075 0.5825 0.0714 0.1463 0.285(14) Uiso R . P 1 5 .
H561 H 0.4258 0.5576 -0.0448 0.1358 0.285(14) Uiso R . P 1 5 .
H562 H 0.4626 0.5994 -0.0268 0.1358 0.285(14) Uiso R . P 1 5 .
H563 H 0.4525 0.5372 0.0188 0.1358 0.285(14) Uiso R . P 1 5 .
H571 H 0.3995 0.6967 -0.0650 0.1641 0.285(14) Uiso R . P 1 5 .
H572 H 0.4362 0.7386 -0.0471 0.1641 0.285(14) Uiso R . P 1 5 .
H573 H 0.4083 0.7625 -0.0122 0.1641 0.285(14) Uiso R . P 1 5 .
H641 H 0.6157 0.8666 0.8392 0.1309 0.590(16) Uiso R . P 1 2 .
H651 H 0.6448 0.9194 0.7704 0.1841 1.0000 Uiso R . . . . .
H661 H 0.6193 0.9171 0.6649 0.1772 1.0000 Uiso R . . . . .
H671 H 0.5699 0.8356 0.6259 0.1940 0.590(16) Uiso R . P 1 2 .
H681 H 0.5420 0.7736 0.6952 0.2392 0.590(16) Uiso R . P 1 2 .
H691 H 0.5659 0.7884 0.8013 0.2797 0.590(16) Uiso R . P 1 2 .
H1311 H 0.5474 0.4507 0.2920 0.1272 0.760(12) Uiso R . P 1 4 .
H1312 H 0.5853 0.4763 0.3280 0.1272 0.760(12) Uiso R . P 1 4 .
H1313 H 0.5545 0.5382 0.3212 0.1272 0.760(12) Uiso R . P 1 4 .
H1411 H 0.5686 0.4145 0.1997 0.1192 0.760(12) Uiso R . P 1 4 .
H1412 H 0.6065 0.4401 0.2357 0.1192 0.760(12) Uiso R . P 1 4 .
H1413 H 0.5888 0.4789 0.1709 0.1192 0.760(12) Uiso R . P 1 4 .
H1511 H 0.5198 0.5122 0.1886 0.1243 0.760(12) Uiso R . P 1 4 .
H1512 H 0.5400 0.5767 0.1597 0.1243 0.760(12) Uiso R . P 1 4 .
H1513 H 0.5268 0.5997 0.2177 0.1243 0.760(12) Uiso R . P 1 4 .
H5511 H 0.3998 0.5483 0.0021 0.1451 0.715(14) Uiso R . P 1 6 .
H5512 H 0.4371 0.5328 0.0459 0.1451 0.715(14) Uiso R . P 1 6 .
H5513 H 0.4090 0.5777 0.0712 0.1451 0.715(14) Uiso R . P 1 6 .
H5611 H 0.4255 0.6207 -0.0725 0.1472 0.715(14) Uiso R . P 1 6 .
H5612 H 0.4512 0.6940 -0.0510 0.1472 0.715(14) Uiso R . P 1 6 .
H5613 H 0.4628 0.6052 -0.0288 0.1472 0.715(14) Uiso R . P 1 6 .
H5711 H 0.3805 0.6898 -0.0313 0.0961 0.715(14) Uiso R . P 1 6 .
H5712 H 0.4062 0.7632 -0.0099 0.0961 0.715(14) Uiso R . P 1 6 .
H5713 H 0.3897 0.7192 0.0378 0.0961 0.715(14) Uiso R . P 1 6 .
H6411 H 0.6136 0.8834 0.8391 0.1456 0.410(16) Uiso R . P 1 1 .
H6711 H 0.5609 0.8833 0.6269 0.1637 0.410(16) Uiso R . P 1 1 .
H6811 H 0.5262 0.8797 0.6975 0.2212 0.410(16) Uiso R . P 1 1 .
H6911 H 0.5532 0.8784 0.8033 0.2733 0.410(16) Uiso R . P 1 1 .
H5911 H 0.6676 0.6019 0.6152 0.1397 0.658(18) Uiso R . P 1 8 .
H5811 H 0.6492 0.7109 0.6611 0.1509 0.658(18) Uiso R . P 1 8 .
H6311 H 0.6644 0.7212 0.7703 0.0967 0.658(18) Uiso R . P 1 8 .
H6211 H 0.6918 0.6095 0.8312 0.1530 0.658(18) Uiso R . P 1 8 .
H6111 H 0.7064 0.4931 0.7796 0.1073 0.658(18) Uiso R . P 1 8 .
H591 H 0.6596 0.6179 0.6358 0.1397 0.342(18) Uiso R . P 1 7 .
H581 H 0.6589 0.7166 0.7138 0.1509 0.342(18) Uiso R . P 1 7 .
H631 H 0.6832 0.6842 0.8162 0.0967 0.342(18) Uiso R . P 1 7 .
H621 H 0.7131 0.5587 0.8437 0.1530 0.342(18) Uiso R . P 1 7 .
H611 H 0.7120 0.4624 0.7634 0.1073 0.342(18) Uiso R . P 1 7 .
H601 H 0.6881 0.4923 0.6653 0.0863 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.037818(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N2 . 2.153(4) yes
Co1 . N3 . 2.056(4) yes
Co1 . N4 . 2.111(4) yes
Co1 . N6 . 2.040(4) yes
Co1 . N12 . 2.026(4) yes
Co2 . N5 . 2.102(4) yes
Co2 . N7 . 2.202(5) yes
Co2 . N8 . 2.088(4) yes
Co2 . N9 . 2.050(5) yes
Co2 . N11 . 2.093(4) yes
Co3 . N13 6_655 2.069(4) yes
Co3 . N14 6_655 1.955(4) yes
Co3 . N13 . 2.069(4) yes
Co3 . N14 . 1.955(4) yes
N1 . N2 . 1.348(6) yes
N1 . C1 . 1.364(6) yes
N1 . H1 . 0.86(6) no
N2 . C3 . 1.346(6) yes
N3 . C4 . 1.348(6) yes
N3 . C8 . 1.347(6) yes
N4 . N5 . 1.356(6) yes
N4 . C9 . 1.344(6) yes
N5 . C11 . 1.367(6) yes
N6 . N7 . 1.364(6) yes
N6 . C20 . 1.366(7) yes
N7 . C22 . 1.341(6) yes
N8 . C23 . 1.329(7) yes
N8 . C27 . 1.352(7) yes
N9 . N10 . 1.357(6) yes
N9 . C28 . 1.354(6) yes
N10 . C30 . 1.356(7) yes
N11 . N12 . 1.375(6) yes
N11 . C39 . 1.358(7) yes
N12 . C41 . 1.352(6) yes
N13 . C42 . 1.352(6) yes
N13 . C46 . 1.365(6) yes
N14 . N15 . 1.365(5) yes
N14 . C47 . 1.359(6) yes
N15 . C49 . 1.359(6) yes
C1 . C2 . 1.383(7) yes
C1 . C12 . 1.510(4) yes
C2 . C3 . 1.385(7) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.465(7) yes
C4 . C5 . 1.392(7) yes
C5 . C6 . 1.384(8) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.375(8) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.395(7) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.454(7) yes
C9 . C10 . 1.396(7) yes
C10 . C11 . 1.381(7) yes
C10 . H101 . 0.950 no
C11 . C16 . 1.517(7) yes
C12 . C13 . 1.511(7) yes
C12 . C14 . 1.515(7) yes
C12 . C15 . 1.513(7) yes
C12 . C131 . 1.529(6) yes
C12 . C141 . 1.508(6) yes
C12 . C151 . 1.503(6) yes
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H153 . 0.950 no
C16 . C17 . 1.529(7) yes
C16 . C18 . 1.531(7) yes
C16 . C19 . 1.538(8) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C19 . H193 . 0.950 no
C20 . C21 . 1.390(7) yes
C20 . C31 . 1.515(9) yes
C21 . C22 . 1.379(8) yes
C21 . H211 . 0.950 no
C22 . C23 . 1.456(7) yes
C23 . C24 . 1.400(8) yes
C24 . C25 . 1.389(9) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.370(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.388(8) yes
C26 . H261 . 0.950 no
C27 . C28 . 1.458(8) yes
C28 . C29 . 1.377(8) yes
C29 . C30 . 1.396(8) yes
C29 . H291 . 0.950 no
C30 . C35 . 1.513(8) yes
C31 . C32 . 1.585(11) yes
C31 . C33 . 1.425(10) yes
C31 . C34 . 1.461(9) yes
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C34 . H342 . 0.950 no
C34 . H343 . 0.950 no
C35 . C36 . 1.527(9) yes
C35 . C37 . 1.527(9) yes
C35 . C38 . 1.529(9) yes
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . C40 . 1.391(8) yes
C39 . C50 . 1.505(8) yes
C40 . C41 . 1.380(7) yes
C40 . H401 . 0.950 no
C41 . C42 . 1.466(7) yes
C42 . C43 . 1.385(7) yes
C43 . C44 . 1.367(8) yes
C43 . H431 . 0.950 no
C44 . C45 . 1.374(8) yes
C44 . H441 . 0.950 no
C45 . C46 . 1.384(7) yes
C45 . H451 . 0.950 no
C46 . C47 . 1.452(7) yes
C47 . C48 . 1.377(7) yes
C48 . C49 . 1.385(8) yes
C48 . H481 . 0.950 no
C49 . C54 . 1.509(4) yes
C50 . C51 . 1.537(11) yes
C50 . C52 . 1.498(12) yes
C50 . C53 . 1.538(9) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C51 . H513 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C52 . H523 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C53 . H533 . 0.950 no
C54 . C55 . 1.513(7) yes
C54 . C56 . 1.524(7) yes
C54 . C57 . 1.512(7) yes
C54 . C551 . 1.504(6) yes
C54 . C561 . 1.506(6) yes
C54 . C571 . 1.524(6) yes
C55 . H551 . 0.950 no
C55 . H552 . 0.950 no
C55 . H553 . 0.950 no
C56 . H561 . 0.950 no
C56 . H562 . 0.950 no
C56 . H563 . 0.950 no
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C58 . C59 . 1.354(6) yes
C58 . C63 . 1.379(4) yes
C58 . H581 . 0.950 no
C59 . C60 . 1.364(6) yes
C59 . H591 . 0.950 no
C60 . C61 . 1.375(4) yes
C60 . H601 . 0.950 no
C60 . C591 . 1.364(5) yes
C60 . C611 . 1.365(5) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.358(6) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.362(6) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . C65 . 1.352(6) yes
C64 . C69 . 1.363(6) yes
C64 . H641 . 0.950 no
C65 . C66 . 1.364(4) yes
C65 . C641 . 1.345(6) yes
C65 . H651 . 0.950 no
C65 . C66 . 1.364(4) yes
C65 . H651 . 0.950 no
C66 . C671 . 1.354(6) yes
C66 . H661 . 0.950 no
C66 . C67 . 1.355(6) yes
C66 . H661 . 0.950 no
C67 . C68 . 1.359(6) yes
C67 . H671 . 0.950 no
C68 . C69 . 1.359(6) yes
C68 . H681 . 0.950 no
C69 . H691 . 0.950 no
C131 . H1311 . 0.950 no
C131 . H1312 . 0.950 no
C131 . H1313 . 0.950 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.950 no
C141 . H1413 . 0.950 no
C151 . H1511 . 0.950 no
C151 . H1512 . 0.950 no
C151 . H1513 . 0.950 no
C551 . H5511 . 0.950 no
C551 . H5512 . 0.950 no
C551 . H5513 . 0.950 no
C561 . H5611 . 0.950 no
C561 . H5612 . 0.950 no
C561 . H5613 . 0.950 no
C571 . H5711 . 0.950 no
C571 . H5712 . 0.950 no
C571 . H5713 . 0.950 no
C581 . C591 . 1.353(5) yes
C581 . C631 . 1.380(4) yes
C581 . H5811 . 0.950 no
C591 . H5911 . 0.950 no
C611 . C621 . 1.365(5) yes
C611 . H6111 . 0.950 no
C621 . C631 . 1.352(5) yes
C621 . H6211 . 0.950 no
C631 . H6311 . 0.950 no
C641 . C691 . 1.358(6) yes
C641 . H6411 . 0.950 no
C671 . C681 . 1.354(6) yes
C671 . H6711 . 0.950 no
C681 . C691 . 1.360(6) yes
C681 . H6811 . 0.950 no
C691 . H6911 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Co1 . N3 . 76.77(16) yes
N2 . Co1 . N4 . 151.65(15) yes
N3 . Co1 . N4 . 75.49(16) yes
N2 . Co1 . N6 . 109.69(16) yes
N3 . Co1 . N6 . 114.15(17) yes
N4 . Co1 . N6 . 87.07(16) yes
N2 . Co1 . N12 . 103.50(16) yes
N3 . Co1 . N12 . 131.43(17) yes
N4 . Co1 . N12 . 90.61(16) yes
N6 . Co1 . N12 . 111.23(17) yes
N5 . Co2 . N7 . 87.62(16) yes
N5 . Co2 . N8 . 118.36(16) yes
N7 . Co2 . N8 . 73.17(17) yes
N5 . Co2 . N9 . 106.26(17) yes
N7 . Co2 . N9 . 151.65(16) yes
N8 . Co2 . N9 . 78.48(18) yes
N5 . Co2 . N11 . 109.02(16) yes
N7 . Co2 . N11 . 88.72(16) yes
N8 . Co2 . N11 . 127.76(17) yes
N9 . Co2 . N11 . 108.96(17) yes
N13 6_655 Co3 . N14 6_655 83.23(16) yes
N13 6_655 Co3 . N13 . 138.9(2) yes
N14 6_655 Co3 . N13 . 112.48(16) yes
N13 6_655 Co3 . N14 . 112.48(16) yes
N14 6_655 Co3 . N14 . 135.7(3) yes
N13 . Co3 . N14 . 83.23(16) yes
N2 . N1 . C1 . 112.3(4) yes
N2 . N1 . H1 . 118(4) no
C1 . N1 . H1 . 129(4) no
Co1 . N2 . N1 . 141.3(3) yes
Co1 . N2 . C3 . 113.5(3) yes
N1 . N2 . C3 . 105.0(4) yes
Co1 . N3 . C4 . 118.8(3) yes
Co1 . N3 . C8 . 119.1(3) yes
C4 . N3 . C8 . 121.1(4) yes
Co1 . N4 . N5 . 135.0(3) yes
Co1 . N4 . C9 . 116.2(3) yes
N5 . N4 . C9 . 108.7(4) yes
Co2 . N5 . N4 . 106.4(3) yes
Co2 . N5 . C11 . 145.4(3) yes
N4 . N5 . C11 . 107.7(4) yes
Co1 . N6 . N7 . 104.1(3) yes
Co1 . N6 . C20 . 147.2(4) yes
N7 . N6 . C20 . 108.7(4) yes
Co2 . N7 . N6 . 135.7(3) yes
Co2 . N7 . C22 . 115.9(3) yes
N6 . N7 . C22 . 107.7(4) yes
Co2 . N8 . C23 . 122.1(4) yes
Co2 . N8 . C27 . 115.7(4) yes
C23 . N8 . C27 . 122.2(4) yes
Co2 . N9 . N10 . 136.3(3) yes
Co2 . N9 . C28 . 115.1(4) yes
N10 . N9 . C28 . 108.6(4) yes
N9 . N10 . C30 . 107.6(4) yes
Co2 . N11 . N12 . 112.6(3) yes
Co2 . N11 . C39 . 136.3(4) yes
N12 . N11 . C39 . 108.1(4) yes
Co1 . N12 . N11 . 122.2(3) yes
Co1 . N12 . C41 . 126.9(3) yes
N11 . N12 . C41 . 107.1(4) yes
Co3 . N13 . C42 . 130.8(3) yes
Co3 . N13 . C46 . 110.7(3) yes
C42 . N13 . C46 . 118.3(4) yes
Co3 . N14 . N15 . 138.0(3) yes
Co3 . N14 . C47 . 112.7(3) yes
N15 . N14 . C47 . 109.0(4) yes
N14 . N15 . C49 . 106.2(4) yes
N1 . C1 . C2 . 105.6(4) yes
N1 . C1 . C12 . 124.6(4) yes
C2 . C1 . C12 . 129.8(4) yes
C1 . C2 . C3 . 106.2(5) yes
C1 . C2 . H21 . 126.7 no
C3 . C2 . H21 . 127.1 no
C2 . C3 . N2 . 110.9(5) yes
C2 . C3 . C4 . 131.8(5) yes
N2 . C3 . C4 . 117.3(4) yes
C3 . C4 . N3 . 113.2(4) yes
C3 . C4 . C5 . 126.2(5) yes
N3 . C4 . C5 . 120.5(5) yes
C4 . C5 . C6 . 118.2(5) yes
C4 . C5 . H51 . 120.5 no
C6 . C5 . H51 . 121.3 no
C5 . C6 . C7 . 121.2(5) yes
C5 . C6 . H61 . 119.3 no
C7 . C6 . H61 . 119.5 no
C6 . C7 . C8 . 118.2(5) yes
C6 . C7 . H71 . 121.2 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . N3 . 120.7(5) yes
C7 . C8 . C9 . 126.8(5) yes
N3 . C8 . C9 . 112.6(4) yes
C8 . C9 . N4 . 115.4(4) yes
C8 . C9 . C10 . 135.4(5) yes
N4 . C9 . C10 . 109.2(4) yes
C9 . C10 . C11 . 105.1(4) yes
C9 . C10 . H101 . 127.5 no
C11 . C10 . H101 . 127.4 no
C10 . C11 . N5 . 109.2(4) yes
C10 . C11 . C16 . 126.3(5) yes
N5 . C11 . C16 . 124.5(4) yes
C1 . C12 . C13 . 109.74(7) yes
C1 . C12 . C14 . 109.75(7) yes
C13 . C12 . C14 . 109.18(7) yes
C1 . C12 . C15 . 109.77(7) yes
C13 . C12 . C15 . 109.20(7) yes
C14 . C12 . C15 . 109.19(7) yes
C1 . C12 . C131 . 109.80(6) yes
C1 . C12 . C141 . 109.76(6) yes
C131 . C12 . C141 . 109.18(6) yes
C1 . C12 . C151 . 109.74(6) yes
C131 . C12 . C151 . 109.16(7) yes
C141 . C12 . C151 . 109.18(7) yes
C12 . C13 . H131 . 109.6 no
C12 . C13 . H132 . 114.0 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 104.7 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 109.7 no
C12 . C14 . H142 . 104.7 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 113.9 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 109.8 no
C12 . C15 . H152 . 113.9 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 104.6 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C11 . C16 . C17 . 109.3(4) yes
C11 . C16 . C18 . 112.0(4) yes
C17 . C16 . C18 . 108.1(4) yes
C11 . C16 . C19 . 109.3(4) yes
C17 . C16 . C19 . 109.0(5) yes
C18 . C16 . C19 . 109.1(5) yes
C16 . C17 . H171 . 108.7 no
C16 . C17 . H172 . 109.7 no
H171 . C17 . H172 . 109.5 no
C16 . C17 . H173 . 110.0 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 109.0 no
C16 . C18 . H182 . 109.6 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 109.8 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
C16 . C19 . H191 . 110.3 no
C16 . C19 . H192 . 108.6 no
H191 . C19 . H192 . 109.5 no
C16 . C19 . H193 . 109.4 no
H191 . C19 . H193 . 109.5 no
H192 . C19 . H193 . 109.5 no
N6 . C20 . C21 . 107.8(5) yes
N6 . C20 . C31 . 124.3(5) yes
C21 . C20 . C31 . 127.6(5) yes
C20 . C21 . C22 . 105.8(5) yes
C20 . C21 . H211 . 127.3 no
C22 . C21 . H211 . 126.9 no
C21 . C22 . N7 . 110.0(5) yes
C21 . C22 . C23 . 134.0(5) yes
N7 . C22 . C23 . 115.7(5) yes
C22 . C23 . N8 . 113.0(4) yes
C22 . C23 . C24 . 126.1(6) yes
N8 . C23 . C24 . 120.9(5) yes
C23 . C24 . C25 . 117.0(6) yes
C23 . C24 . H241 . 121.3 no
C25 . C24 . H241 . 121.7 no
C24 . C25 . C26 . 121.5(6) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 118.6 no
C25 . C26 . C27 . 119.1(6) yes
C25 . C26 . H261 . 121.2 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . N8 . 119.2(6) yes
C26 . C27 . C28 . 127.0(5) yes
N8 . C27 . C28 . 113.7(4) yes
C27 . C28 . N9 . 117.0(5) yes
C27 . C28 . C29 . 133.5(5) yes
N9 . C28 . C29 . 109.5(5) yes
C28 . C29 . C30 . 104.9(5) yes
C28 . C29 . H291 . 126.8 no
C30 . C29 . H291 . 128.3 no
C29 . C30 . N10 . 109.5(5) yes
C29 . C30 . C35 . 130.6(5) yes
N10 . C30 . C35 . 119.9(5) yes
C20 . C31 . C32 . 108.8(6) yes
C20 . C31 . C33 . 114.1(6) yes
C32 . C31 . C33 . 99.2(7) yes
C20 . C31 . C34 . 110.0(6) yes
C32 . C31 . C34 . 103.3(7) yes
C33 . C31 . C34 . 119.8(7) yes
C31 . C32 . H321 . 110.2 no
C31 . C32 . H322 . 108.9 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 109.3 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
C31 . C33 . H331 . 110.8 no
C31 . C33 . H332 . 106.9 no
H331 . C33 . H332 . 109.5 no
C31 . C33 . H333 . 110.7 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
C31 . C34 . H341 . 110.6 no
C31 . C34 . H342 . 109.4 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 108.4 no
H341 . C34 . H343 . 109.5 no
H342 . C34 . H343 . 109.5 no
C30 . C35 . C36 . 110.1(5) yes
C30 . C35 . C37 . 108.6(5) yes
C36 . C35 . C37 . 108.1(6) yes
C30 . C35 . C38 . 109.5(5) yes
C36 . C35 . C38 . 109.9(6) yes
C37 . C35 . C38 . 110.8(6) yes
C35 . C36 . H361 . 109.4 no
C35 . C36 . H362 . 109.3 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C35 . C37 . H371 . 109.7 no
C35 . C37 . H372 . 108.8 no
H371 . C37 . H372 . 109.5 no
C35 . C37 . H373 . 109.9 no
H371 . C37 . H373 . 109.5 no
H372 . C37 . H373 . 109.5 no
C35 . C38 . H381 . 110.1 no
C35 . C38 . H382 . 108.9 no
H381 . C38 . H382 . 109.5 no
C35 . C38 . H383 . 109.3 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
N11 . C39 . C40 . 109.4(5) yes
N11 . C39 . C50 . 125.9(5) yes
C40 . C39 . C50 . 124.6(5) yes
C39 . C40 . C41 . 104.7(5) yes
C39 . C40 . H401 . 127.3 no
C41 . C40 . H401 . 127.9 no
C40 . C41 . N12 . 110.6(4) yes
C40 . C41 . C42 . 129.2(4) yes
N12 . C41 . C42 . 119.7(4) yes
C41 . C42 . N13 . 117.6(4) yes
C41 . C42 . C43 . 120.6(4) yes
N13 . C42 . C43 . 121.6(5) yes
C42 . C43 . C44 . 119.6(5) yes
C42 . C43 . H431 . 120.2 no
C44 . C43 . H431 . 120.2 no
C43 . C44 . C45 . 119.7(5) yes
C43 . C44 . H441 . 120.3 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 119.0(5) yes
C44 . C45 . H451 . 120.7 no
C46 . C45 . H451 . 120.2 no
C45 . C46 . N13 . 121.7(5) yes
C45 . C46 . C47 . 123.4(5) yes
N13 . C46 . C47 . 114.9(4) yes
C46 . C47 . N14 . 118.4(4) yes
C46 . C47 . C48 . 132.3(5) yes
N14 . C47 . C48 . 109.2(5) yes
C47 . C48 . C49 . 104.8(5) yes
C47 . C48 . H481 . 127.9 no
C49 . C48 . H481 . 127.3 no
C48 . C49 . N15 . 110.7(4) yes
C48 . C49 . C54 . 127.4(4) yes
N15 . C49 . C54 . 121.6(4) yes
C39 . C50 . C51 . 110.6(6) yes
C39 . C50 . C52 . 111.7(7) yes
C51 . C50 . C52 . 109.1(6) yes
C39 . C50 . C53 . 108.6(5) yes
C51 . C50 . C53 . 109.7(7) yes
C52 . C50 . C53 . 107.1(7) yes
C50 . C51 . H511 . 110.1 no
C50 . C51 . H512 . 109.4 no
H511 . C51 . H512 . 109.5 no
C50 . C51 . H513 . 108.9 no
H511 . C51 . H513 . 109.5 no
H512 . C51 . H513 . 109.5 no
C50 . C52 . H521 . 109.8 no
C50 . C52 . H522 . 108.7 no
H521 . C52 . H522 . 109.5 no
C50 . C52 . H523 . 109.9 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
C50 . C53 . H531 . 110.3 no
C50 . C53 . H532 . 108.9 no
H531 . C53 . H532 . 109.5 no
C50 . C53 . H533 . 109.2 no
H531 . C53 . H533 . 109.5 no
H532 . C53 . H533 . 109.5 no
C49 . C54 . C55 . 109.77(7) yes
C49 . C54 . C56 . 109.74(7) yes
C55 . C54 . C56 . 109.18(7) yes
C49 . C54 . C57 . 109.76(7) yes
C55 . C54 . C57 . 109.19(7) yes
C56 . C54 . C57 . 109.18(7) yes
C49 . C54 . C551 . 109.76(6) yes
C49 . C54 . C561 . 109.77(6) yes
C551 . C54 . C561 . 109.22(7) yes
C49 . C54 . C571 . 109.73(6) yes
C551 . C54 . C571 . 109.17(7) yes
C561 . C54 . C571 . 109.17(7) yes
C54 . C55 . H551 . 110.1 no
C54 . C55 . H552 . 111.6 no
H551 . C55 . H552 . 109.5 no
C54 . C55 . H553 . 106.6 no
H551 . C55 . H553 . 109.5 no
H552 . C55 . H553 . 109.5 no
C54 . C56 . H561 . 109.8 no
C54 . C56 . H562 . 107.0 no
H561 . C56 . H562 . 109.5 no
C54 . C56 . H563 . 111.6 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C54 . C57 . H571 . 109.3 no
C54 . C57 . H572 . 112.0 no
H571 . C57 . H572 . 109.5 no
C54 . C57 . H573 . 107.1 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C59 . C58 . C63 . 119.42(6) yes
C59 . C58 . H581 . 114.9 no
C63 . C58 . H581 . 125.4 no
C58 . C59 . C60 . 120.58(6) yes
C58 . C59 . H591 . 129.1 no
C60 . C59 . H591 . 110.3 no
C59 . C60 . C61 . 119.45(6) yes
C59 . C60 . H601 . 131.6 no
C61 . C60 . H601 . 108.9 no
C591 . C60 . C611 . 119.44(7) yes
C591 . C60 . H601 . 112.3 no
C611 . C60 . H601 . 127.7 no
C60 . C61 . C62 . 120.55(6) yes
C60 . C61 . H611 . 121.2 no
C62 . C61 . H611 . 117.4 no
C61 . C62 . C63 . 119.40(6) yes
C61 . C62 . H621 . 125.9 no
C63 . C62 . H621 . 114.6 no
C58 . C63 . C62 . 120.55(6) yes
C58 . C63 . H631 . 111.1 no
C62 . C63 . H631 . 128.3 no
C65 . C64 . C69 . 119.40(7) yes
C65 . C64 . H641 . 120.5 no
C69 . C64 . H641 . 120.0 no
C66 . C65 . C641 . 120.54(7) yes
C66 . C65 . H651 . 120.4 no
C641 . C65 . H651 . 116.7 no
C64 . C65 . C66 . 120.51(7) yes
C64 . C65 . H651 . 118.8 no
C66 . C65 . H651 . 120.4 no
C65 . C66 . C671 . 119.36(7) yes
C65 . C66 . H661 . 117.6 no
C671 . C66 . H661 . 117.5 no
C65 . C66 . C67 . 119.35(7) yes
C65 . C66 . H661 . 117.6 no
C67 . C66 . H661 . 122.2 no
C66 . C67 . C68 . 120.47(7) yes
C66 . C67 . H671 . 118.9 no
C68 . C67 . H671 . 120.5 no
C67 . C68 . C69 . 119.34(7) yes
C67 . C68 . H681 . 121.4 no
C69 . C68 . H681 . 118.6 no
C64 . C69 . C68 . 120.52(7) yes
C64 . C69 . H691 . 119.1 no
C68 . C69 . H691 . 120.4 no
C12 . C131 . H1311 . 109.7 no
C12 . C131 . H1312 . 109.2 no
H1311 . C131 . H1312 . 109.5 no
C12 . C131 . H1313 . 109.5 no
H1311 . C131 . H1313 . 109.5 no
H1312 . C131 . H1313 . 109.5 no
C12 . C141 . H1411 . 109.7 no
C12 . C141 . H1412 . 109.6 no
H1411 . C141 . H1412 . 109.5 no
C12 . C141 . H1413 . 109.2 no
H1411 . C141 . H1413 . 109.5 no
H1412 . C141 . H1413 . 109.5 no
C12 . C151 . H1511 . 109.8 no
C12 . C151 . H1512 . 109.5 no
H1511 . C151 . H1512 . 109.5 no
C12 . C151 . H1513 . 109.1 no
H1511 . C151 . H1513 . 109.5 no
H1512 . C151 . H1513 . 109.5 no
C54 . C551 . H5511 . 110.2 no
C54 . C551 . H5512 . 110.1 no
H5511 . C551 . H5512 . 109.5 no
C54 . C551 . H5513 . 108.1 no
H5511 . C551 . H5513 . 109.5 no
H5512 . C551 . H5513 . 109.5 no
C54 . C561 . H5611 . 109.4 no
C54 . C561 . H5612 . 110.6 no
H5611 . C561 . H5612 . 109.5 no
C54 . C561 . H5613 . 108.4 no
H5611 . C561 . H5613 . 109.5 no
H5612 . C561 . H5613 . 109.5 no
C54 . C571 . H5711 . 109.6 no
C54 . C571 . H5712 . 108.6 no
H5711 . C571 . H5712 . 109.5 no
C54 . C571 . H5713 . 110.2 no
H5711 . C571 . H5713 . 109.5 no
H5712 . C571 . H5713 . 109.5 no
C591 . C581 . C631 . 119.39(7) yes
C591 . C581 . H5811 . 112.2 no
C631 . C581 . H5811 . 128.3 no
C60 . C591 . C581 . 120.56(7) yes
C60 . C591 . H5911 . 115.1 no
C581 . C591 . H5911 . 124.0 no
C60 . C611 . C621 . 120.58(7) yes
C60 . C611 . H6111 . 120.7 no
C621 . C611 . H6111 . 118.2 no
C611 . C621 . C631 . 119.39(7) yes
C611 . C621 . H6211 . 124.4 no
C631 . C621 . H6211 . 116.1 no
C581 . C631 . C621 . 120.51(7) yes
C581 . C631 . H6311 . 112.6 no
C621 . C631 . H6311 . 126.9 no
C65 . C641 . C691 . 119.42(7) yes
C65 . C641 . H6411 . 119.7 no
C691 . C641 . H6411 . 120.9 no
C66 . C671 . C681 . 120.48(7) yes
C66 . C671 . H6711 . 118.9 no
C681 . C671 . H6711 . 120.2 no
C671 . C681 . C691 . 119.36(7) yes
C671 . C681 . H6811 . 121.8 no
C691 . C681 . H6811 . 118.6 no
C681 . C691 . C641 . 120.54(7) yes
C681 . C691 . H6911 . 120.7 no
C641 . C691 . H6911 . 118.6 no


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
N3 Co1 N2 N1 177.7(6) . . . . no
N3 Co1 N2 C3 4.2(3) . . . . no
N4 Co1 N2 N1 -170.3(5) . . . . no
N4 Co1 N2 C3 16.3(6) . . . . no
N6 Co1 N2 N1 66.4(6) . . . . no
N6 Co1 N2 C3 -107.0(3) . . . . no
N12 Co1 N2 N1 -52.4(6) . . . . no
N12 Co1 N2 C3 134.2(3) . . . . no
N2 Co1 N3 C4 -6.7(4) . . . . no
N2 Co1 N3 C8 -175.6(4) . . . . no
N4 Co1 N3 C4 179.2(4) . . . . no
N4 Co1 N3 C8 10.3(4) . . . . no
N6 Co1 N3 C4 99.2(4) . . . . no
N6 Co1 N3 C8 -69.7(4) . . . . no
N12 Co1 N3 C4 -103.1(4) . . . . no
N12 Co1 N3 C8 88.0(4) . . . . no
N2 Co1 N4 N5 165.0(4) . . . . no
N2 Co1 N4 C9 -18.1(6) . . . . no
N3 Co1 N4 N5 177.2(5) . . . . no
N3 Co1 N4 C9 -6.0(3) . . . . no
N6 Co1 N4 N5 -66.9(5) . . . . no
N6 Co1 N4 C9 109.9(4) . . . . no
N12 Co1 N4 N5 44.3(5) . . . . no
N12 Co1 N4 C9 -138.9(4) . . . . no
N2 Co1 N6 N7 -146.1(3) . . . . no
N2 Co1 N6 C20 33.7(8) . . . . no
N3 Co1 N6 N7 130.0(3) . . . . no
N3 Co1 N6 C20 -50.3(8) . . . . no
N4 Co1 N6 N7 57.3(3) . . . . no
N4 Co1 N6 C20 -122.9(7) . . . . no
N12 Co1 N6 N7 -32.2(4) . . . . no
N12 Co1 N6 C20 147.6(7) . . . . no
N2 Co1 N12 N11 136.0(4) . . . . no
N2 Co1 N12 C41 -19.4(4) . . . . no
N3 Co1 N12 N11 -139.9(4) . . . . no
N3 Co1 N12 C41 64.8(5) . . . . no
N4 Co1 N12 N11 -68.9(4) . . . . no
N4 Co1 N12 C41 135.8(4) . . . . no
N6 Co1 N12 N11 18.2(4) . . . . no
N6 Co1 N12 C41 -137.1(4) . . . . no
N7 Co2 N5 N4 46.4(3) . . . . no
N7 Co2 N5 C11 -123.7(6) . . . . no
N8 Co2 N5 N4 115.8(3) . . . . no
N8 Co2 N5 C11 -54.3(7) . . . . no
N9 Co2 N5 N4 -158.7(3) . . . . no
N9 Co2 N5 C11 31.2(6) . . . . no
N11 Co2 N5 N4 -41.4(3) . . . . no
N11 Co2 N5 C11 148.5(6) . . . . no
N5 Co2 N7 N6 -50.8(5) . . . . no
N5 Co2 N7 C22 118.1(4) . . . . no
N8 Co2 N7 N6 -171.4(5) . . . . no
N8 Co2 N7 C22 -2.5(4) . . . . no
N9 Co2 N7 N6 -171.6(4) . . . . no
N9 Co2 N7 C22 -2.8(6) . . . . no
N11 Co2 N7 N6 58.3(5) . . . . no
N11 Co2 N7 C22 -132.8(4) . . . . no
N5 Co2 N8 C23 -76.7(5) . . . . no
N5 Co2 N8 C27 102.8(4) . . . . no
N7 Co2 N8 C23 1.0(4) . . . . no
N7 Co2 N8 C27 -179.5(4) . . . . no
N9 Co2 N8 C23 -179.2(5) . . . . no
N9 Co2 N8 C27 0.4(4) . . . . no
N11 Co2 N8 C23 75.7(5) . . . . no
N11 Co2 N8 C27 -104.8(4) . . . . no
N5 Co2 N9 N10 61.1(5) . . . . no
N5 Co2 N9 C28 -116.3(4) . . . . no
N7 Co2 N9 N10 177.8(4) . . . . no
N7 Co2 N9 C28 0.4(6) . . . . no
N8 Co2 N9 N10 177.6(5) . . . . no
N8 Co2 N9 C28 0.2(4) . . . . no
N11 Co2 N9 N10 -56.2(5) . . . . no
N11 Co2 N9 C28 126.4(4) . . . . no
N5 Co2 N11 N12 21.8(4) . . . . no
N5 Co2 N11 C39 -135.2(6) . . . . no
N7 Co2 N11 N12 -65.3(4) . . . . no
N7 Co2 N11 C39 137.8(6) . . . . no
N8 Co2 N11 N12 -132.7(3) . . . . no
N8 Co2 N11 C39 70.4(6) . . . . no
N9 Co2 N11 N12 137.4(3) . . . . no
N9 Co2 N11 C39 -19.6(6) . . . . no
N14 Co3 N13 C42 -176.9(4) . . . . no
N14 Co3 N13 C46 -2.7(3) . . . . no
N13 Co3 N14 N15 -172.8(6) . . . . no
N13 Co3 N14 C47 0.8(4) . . . . no
C1 N1 N2 Co1 -172.5(4) . . . . no
C1 N1 N2 C3 1.3(5) . . . . no
N2 N1 C1 C2 -1.8(5) . . . . no
N2 N1 C1 C12 179.6(4) . . . . no
Co1 N2 C3 C2 175.5(3) . . . . no
Co1 N2 C3 C4 -1.6(5) . . . . no
N1 N2 C3 C2 -0.2(5) . . . . no
N1 N2 C3 C4 -177.4(4) . . . . no
Co1 N3 C4 C3 7.8(5) . . . . no
Co1 N3 C4 C5 -169.9(3) . . . . no
C8 N3 C4 C3 176.4(4) . . . . no
C8 N3 C4 C5 -1.2(7) . . . . no
Co1 N3 C8 C7 167.1(4) . . . . no
Co1 N3 C8 C9 -12.4(5) . . . . no
C4 N3 C8 C7 -1.6(7) . . . . no
C4 N3 C8 C9 178.9(4) . . . . no
Co1 N4 N5 Co2 2.9(5) . . . . no
Co1 N4 N5 C11 177.0(4) . . . . no
C9 N4 N5 Co2 -174.1(3) . . . . no
C9 N4 N5 C11 0.0(5) . . . . no
Co1 N4 C9 C8 1.6(5) . . . . no
Co1 N4 C9 C10 -177.6(3) . . . . no
N5 N4 C9 C8 179.2(4) . . . . no
N5 N4 C9 C10 0.1(5) . . . . no
Co2 N5 C11 C10 169.9(5) . . . . no
Co2 N5 C11 C16 -12.5(9) . . . . no
N4 N5 C11 C10 -0.1(5) . . . . no
N4 N5 C11 C16 177.5(4) . . . . no
Co1 N6 N7 Co2 -11.8(6) . . . . no
Co1 N6 N7 C22 178.7(3) . . . . no
C20 N6 N7 Co2 168.4(4) . . . . no
C20 N6 N7 C22 -1.1(6) . . . . no
Co1 N6 C20 C21 -179.0(5) . . . . no
Co1 N6 C20 C31 6.7(11) . . . . no
N7 N6 C20 C21 0.8(6) . . . . no
N7 N6 C20 C31 -173.6(6) . . . . no
Co2 N7 C22 C21 -170.8(4) . . . . no
Co2 N7 C22 C23 3.7(6) . . . . no
N6 N7 C22 C21 1.1(6) . . . . no
N6 N7 C22 C23 175.6(5) . . . . no
Co2 N8 C23 C22 0.6(7) . . . . no
Co2 N8 C23 C24 -179.2(5) . . . . no
C27 N8 C23 C22 -178.9(5) . . . . no
C27 N8 C23 C24 1.3(9) . . . . no
Co2 N8 C27 C26 178.6(5) . . . . no
Co2 N8 C27 C28 -0.9(6) . . . . no
C23 N8 C27 C26 -1.9(8) . . . . no
C23 N8 C27 C28 178.7(5) . . . . no
Co2 N9 N10 C30 -176.9(4) . . . . no
C28 N9 N10 C30 0.6(6) . . . . no
Co2 N9 C28 C27 -0.7(6) . . . . no
Co2 N9 C28 C29 177.3(4) . . . . no
N10 N9 C28 C27 -178.8(5) . . . . no
N10 N9 C28 C29 -0.8(6) . . . . no
N9 N10 C30 C29 -0.3(7) . . . . no
N9 N10 C30 C35 -178.6(5) . . . . no
Co2 N11 N12 Co1 38.9(5) . . . . no
Co2 N11 N12 C41 -161.6(3) . . . . no
C39 N11 N12 Co1 -157.7(4) . . . . no
C39 N11 N12 C41 1.9(6) . . . . no
Co2 N11 C39 C40 156.3(4) . . . . no
Co2 N11 C39 C50 -26.6(10) . . . . no
N12 N11 C39 C40 -1.4(7) . . . . no
N12 N11 C39 C50 175.8(6) . . . . no
Co1 N12 C41 C40 156.5(4) . . . . no
Co1 N12 C41 C42 -30.9(6) . . . . no
N11 N12 C41 C40 -1.8(6) . . . . no
N11 N12 C41 C42 170.7(4) . . . . no
Co3 N13 C42 C41 -7.7(6) . . . . no
Co3 N13 C42 C43 175.9(3) . . . . no
C46 N13 C42 C41 178.4(4) . . . . no
C46 N13 C42 C43 2.0(7) . . . . no
Co3 N13 C46 C45 -175.9(4) . . . . no
Co3 N13 C46 C47 3.9(5) . . . . no
C42 N13 C46 C45 -0.8(7) . . . . no
C42 N13 C46 C47 179.0(4) . . . . no
Co3 N14 N15 C49 173.4(5) . . . . no
C47 N14 N15 C49 -0.4(6) . . . . no
Co3 N14 C47 C46 1.2(6) . . . . no
Co3 N14 C47 C48 -175.1(4) . . . . no
N15 N14 C47 C46 176.7(4) . . . . no
N15 N14 C47 C48 0.5(6) . . . . no
N14 N15 C49 C48 0.1(7) . . . . no
N14 N15 C49 C54 -174.5(5) . . . . no
N1 C1 C2 C3 1.6(5) . . . . no
C12 C1 C2 C3 -180.0(4) . . . . no
N1 C1 C12 C131 -42.6(7) . . . . no
N1 C1 C12 C141 -162.6(6) . . . . no
N1 C1 C12 C151 77.5(6) . . . . no
C2 C1 C12 C131 139.3(6) . . . . no
C2 C1 C12 C141 19.2(7) . . . . no
C2 C1 C12 C151 -100.7(6) . . . . no
C1 C2 C3 N2 -0.9(5) . . . . no
C1 C2 C3 C4 175.7(5) . . . . no
N2 C3 C4 N3 -3.7(6) . . . . no
N2 C3 C4 C5 173.8(5) . . . . no
C2 C3 C4 N3 179.8(5) . . . . no
C2 C3 C4 C5 -2.6(8) . . . . no
N3 C4 C5 C6 2.7(7) . . . . no
C3 C4 C5 C6 -174.7(5) . . . . no
C4 C5 C6 C7 -1.4(8) . . . . no
C5 C6 C7 C8 -1.3(9) . . . . no
C6 C7 C8 N3 2.8(8) . . . . no
C6 C7 C8 C9 -177.8(5) . . . . no
N3 C8 C9 N4 6.7(6) . . . . no
N3 C8 C9 C10 -174.5(5) . . . . no
C7 C8 C9 N4 -172.8(5) . . . . no
C7 C8 C9 C10 6.1(9) . . . . no
N4 C9 C10 C11 -0.1(5) . . . . no
C8 C9 C10 C11 -179.0(5) . . . . no
C9 C10 C11 N5 0.1(5) . . . . no
C9 C10 C11 C16 -177.4(4) . . . . no
N5 C11 C16 C17 168.7(5) . . . . no
N5 C11 C16 C18 49.0(6) . . . . no
N5 C11 C16 C19 -72.1(6) . . . . no
C10 C11 C16 C17 -14.1(7) . . . . no
C10 C11 C16 C18 -133.9(5) . . . . no
C10 C11 C16 C19 105.0(6) . . . . no
N6 C20 C21 C22 -0.1(6) . . . . no
C31 C20 C21 C22 174.0(6) . . . . no
N6 C20 C31 C32 40.1(8) . . . . no
N6 C20 C31 C33 -69.7(9) . . . . no
N6 C20 C31 C34 152.5(6) . . . . no
C21 C20 C31 C32 -133.1(7) . . . . no
C21 C20 C31 C33 117.2(8) . . . . no
C21 C20 C31 C34 -20.6(9) . . . . no
C20 C21 C22 N7 -0.6(7) . . . . no
C20 C21 C22 C23 -173.7(6) . . . . no
N7 C22 C23 N8 -2.9(7) . . . . no
N7 C22 C23 C24 176.9(6) . . . . no
C21 C22 C23 N8 169.9(6) . . . . no
C21 C22 C23 C24 -10.3(11) . . . . no
N8 C23 C24 C25 0.2(10) . . . . no
C22 C23 C24 C25 -179.6(6) . . . . no
C23 C24 C25 C26 -1.0(11) . . . . no
C24 C25 C26 C27 0.4(11) . . . . no
C25 C26 C27 N8 1.0(9) . . . . no
C25 C26 C27 C28 -179.7(6) . . . . no
N8 C27 C28 N9 1.0(7) . . . . no
N8 C27 C28 C29 -176.4(6) . . . . no
C26 C27 C28 N9 -178.3(6) . . . . no
C26 C27 C28 C29 4.2(11) . . . . no
N9 C28 C29 C30 0.6(7) . . . . no
C27 C28 C29 C30 178.2(6) . . . . no
C28 C29 C30 N10 -0.2(7) . . . . no
C28 C29 C30 C35 177.9(6) . . . . no
N10 C30 C35 C36 -56.6(8) . . . . no
N10 C30 C35 C37 61.7(8) . . . . no
N10 C30 C35 C38 -177.3(6) . . . . no
C29 C30 C35 C36 125.5(7) . . . . no
C29 C30 C35 C37 -116.3(8) . . . . no
C29 C30 C35 C38 4.8(10) . . . . no
N11 C39 C40 C41 0.3(7) . . . . no
C50 C39 C40 C41 -176.9(6) . . . . no
N11 C39 C50 C51 -27.0(10) . . . . no
N11 C39 C50 C52 94.8(8) . . . . no
N11 C39 C50 C53 -147.4(7) . . . . no
C40 C39 C50 C51 149.7(7) . . . . no
C40 C39 C50 C52 -88.6(8) . . . . no
C40 C39 C50 C53 29.3(10) . . . . no
C39 C40 C41 N12 1.0(7) . . . . no
C39 C40 C41 C42 -170.7(5) . . . . no
N12 C41 C42 N13 144.9(5) . . . . no
N12 C41 C42 C43 -38.7(7) . . . . no
C40 C41 C42 N13 -44.1(8) . . . . no
C40 C41 C42 C43 132.3(6) . . . . no
N13 C42 C43 C44 -1.8(8) . . . . no
C41 C42 C43 C44 -178.1(5) . . . . no
C42 C43 C44 C45 0.4(9) . . . . no
C43 C44 C45 C46 0.7(9) . . . . no
C44 C45 C46 N13 -0.5(8) . . . . no
C44 C45 C46 C47 179.7(5) . . . . no
N13 C46 C47 N14 -3.6(7) . . . . no
N13 C46 C47 C48 171.6(6) . . . . no
C45 C46 C47 N14 176.2(5) . . . . no
C45 C46 C47 C48 -8.6(9) . . . . no
N14 C47 C48 C49 -0.4(6) . . . . no
C46 C47 C48 C49 -175.9(6) . . . . no
C47 C48 C49 N15 0.1(7) . . . . no
C47 C48 C49 C54 174.3(5) . . . . no
N15 C49 C54 C551 -52.2(8) . . . . no
N15 C49 C54 C561 -172.2(7) . . . . no
N15 C49 C54 C571 67.9(7) . . . . no
C48 C49 C54 C551 134.2(7) . . . . no
C48 C49 C54 C561 14.2(9) . . . . no
C48 C49 C54 C571 -105.7(7) . . . . no
C591 C60 C611 C621 -4.0(16) . . . . no
C611 C60 C591 C581 1.5(15) . . . . no
C65 C64 C69 C68 -2(4) . . . . no
C69 C64 C65 C66 4(3) . . . . no
C64 C65 C66 C67 -7(2) . . . . no
C65 C66 C67 C68 8(2) . . . . no
C66 C67 C68 C69 -6(3) . . . . no
C67 C68 C69 C64 3(4) . . . . no
C631 C581 C591 C60 1.3(17) . . . . no
C591 C581 C631 C621 -1.8(18) . . . . no
C60 C611 C621 C631 4(2) . . . . no
C611 C621 C631 C581 -1(2) . . . . no

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 14/04/14 at 14:47:42
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT CO   (    1 ,X'S,U'S)  UNTIL C    (   12 ) 
CONT C    (   13 ,X'S,U[ISO])  UNTIL C    (   15 ) 
CONT C    (   16 ,X'S,U'S)  UNTIL C    (   54 ) 
CONT C    (   55 ,X'S,U[ISO])  UNTIL C    (  57 ) 
CONT C    (   58 ,X'S,U[ISO])  UNTIL C    (  59 ) 
CONT C    (   60 ,X'S,U'S) 
CONT C    (   61 ,X'S,U[ISO])  UNTIL C    (  63 ) 
CONT C    (   64 ,X'S,U[ISO])  UNTIL C    (  69 ) 
CONT C    (  131 ,X'S,U'S)  UNTIL C    (  571 ) 
CONT C    (  581 ,X'S,U[ISO])  UNTIL C    (  691 ) 
CONT H    (  1 ,X'S) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
SUMFIX PART(1003,OCC) AND PART(1004,OCC) 
SUMFIX PART(1005,OCC) AND PART(1006,OCC) 
SUMFIX PART(1007,OCC) AND PART(1008,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) H   ( 343,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) H   ( 523,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) H   ( 533,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) H   ( 563,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) H   (1313,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) H   (1413,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) H   (1512,X'S) H   (1513,X'S) 
RIDE C   ( 551,X'S) H   (5511,X'S) H   (5512,X'S) H   (5513,X'S) 
RIDE C   ( 561,X'S) H   (5611,X'S) H   (5612,X'S) H   (5613,X'S) 
RIDE C   ( 571,X'S) H   (5711,X'S) H   (5712,X'S) H   (5713,X'S) 
RIDE C   (  581,X'S) H   ( 5811,X'S) 
RIDE C   (  591,X'S) H   ( 5911,X'S) 
RIDE C   (  611,X'S) H   ( 6111,X'S) 
RIDE C   (  621,X'S) H   ( 6211,X'S) 
RIDE C   (  631,X'S) H   ( 6311,X'S) 
RIDE C   ( 641,X'S) H   (6411,X'S) 
RIDE C   ( 671,X'S) H   (6711,X'S) 
RIDE C   ( 681,X'S) H   (6811,X'S) 
RIDE C   ( 691,X'S) H   (6911,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 14/04/14 at 14:47:42
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.01, 0.1 FOR 
CONT C(64) C(65) C(66) C(67) C(68) C(69) AND 
CONT C(641) C(65) C(66) C(671) C(681) C(691) AND 
CONT C(64) C(69) C(68) C(67) C(66) C(65) AND 
CONT C(641) C(691) C(681) C(671) C(66) C(65) AND 
CONT C(58) C(59) C(60) C(61) C(62) C(63) AND 
CONT C(60) C(61) C(62) C(63) C(58) C(59) AND 
CONT C(581) C(591) C(60) C(611) C(621) C(631) AND 
CONT C(60) C(611) C(621) C(631) C(581) C(591) 
PLANAR 0.010000  C(58) C(59) C(60) C(61) C(62) C(63) 
SAME 0.01, 0.1 FOR 
CONT C(12) C(1) C(13) C(14) C(15) AND 
CONT C(12) C(1) C(131) C(141) C(151) AND 
CONT C(12) C(1) C(14) C(15) C(13) AND 
CONT C(12) C(1) C(141) C(151) C(131) AND 
CONT C(54) C(49) C(55) C(56) C(57) AND 
CONT C(54) C(49) C(56) C(57) C(55) AND 
CONT C(54) C(49) C(551) C(561) C(571) AND 
CONT C(54) C(49) C(561) C(571) C(551) 
U(IJ)'S  0.0, 0.010000 = C(32) TO C(33) 
U(IJ)'S  0.0, 0.010000 = C(52) TO C(53) 
RESTRAIN 0.0, 0.01=C(15, U[ISO]) - C(13, U[ISO]) 
RESTRAIN 0.0, 0.01=C(34, U[12]) - C(34, U[13]) 
RESTRAIN 0.0, 0.01=C(141, U[22]) - C(141, U[33]) 
RESTRAIN 0.0, 0.01=C(141, U[13]) - C(141, U[23]) 
RESTRAIN 0.0, 0.01=C(551, U[22]) - C(551, U[33]) 
RESTRAIN 0.0, 0.01=C(561, U[22]) - C(561, U[33]) 
RESTRAIN 0.0, 0.01=C(55, U[ISO]) - C(57, U[ISO]) 
RESTRAIN 0.0, 0.01=C(58, U[ISO]) - C(631, U[ISO]) 
RESTRAIN 0.0, 0.01=C(59, U[ISO]) - C(591, U[ISO]) 
RESTRAIN 0.0, 0.01=C(64, U[ISO]) - C(641, U[ISO]) 
RESTRAIN 0.0, 0.01=C(67, U[ISO]) - C(671, U[ISO]) 
RESTRAIN 0.0, 0.01=C(68, U[ISO]) - C(681, U[ISO]) 
RESTRAIN 0.0, 0.01=C(69, U[ISO]) - C(691, U[ISO]) 
U(IJ)'S  0.0, 0.005000 = C(31) TO C(32) 
U(IJ)'S  0.0, 0.005000 = C(31) TO C(34) 
DISTANCE 1.400000 , 0.007000 = C(60) TO C(61) 
DISTANCE 1.400000 , 0.007000 = C(58) TO C(63) 
DISTANCE 1.400000 , 0.007000 = C(581) TO C(631) 
END                                                                             
;

# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
