# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_bm27vsa1
_database_code_depnum_ccdc_archive 'CCDC 1439905'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-01-22
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992) 
;



_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;
_chemical_formula_moiety         
; 
C43 H38 Cl2 Co N5, 0.5(C6 H6), C H Cl3 
;
_chemical_formula_sum            'C47 H42 Cl5 Co N5'
_chemical_formula_structural     ?
_chemical_formula_weight         913.04
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.069(2)
_cell_length_b                   22.886(6)
_cell_length_c                   20.280(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.301(4)
_cell_angle_gamma                90.00
_cell_volume                     4206.0(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      18.10
_cell_measurement_theta_min      2.20
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.96434
_exptl_absorpt_correction_T_min  0.87884
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'

_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.045
_exptl_crystal_id                BM27VSA1

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -6 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Four 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SADABS v2014/2 (Bruker, 2014). 
No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46522

_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength_id  BM27VSA1
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

_diffrn_standards_number         ?
_reflns_number_gt                4381
_reflns_number_total             7747
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'

_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics    
; 
PUT ORTEP AND POV REF AND ALSO PUT THEM IN THE REF LIST ON TOP OF THIS FILE 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_computing_structure_refinement  
; 
SHELX-2014-6 (Sheldrick, 2014) 
Olex2 1.2.6 (Dolomanov et. al., 2009) 
;
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0373P)²+0.5413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1206
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick,2014).  Systematic 
conditions suggested the unambiguous space group. The space group 
choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F².  The final difference Fourier map 
had no significant features.  The final analysis of variance between 
observed and calculated structure factors showed some 
dependence on amplitude and some dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Ternary CH refined with riding coordinates: 
 C44(H44) 
2.b Aromatic/amide H refined with riding coordinates: 
 C17(H17), C15(H15), C11(H11), C6(H6), C25(H25), C10(H10), C18(H18), C23(H23), 
 C3(H3), C32(H32), C5(H5), C9(H9), C47(H47), C4(H4), C45(H45), C34(H34), 
 C46(H46), C16(H16), C41(H41), C39(H39), C42(H42), C43(H43), C40(H40) 
2.c Idealised Me refined as rotating group: 
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C38(H38A,H38B, 
 H38C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.70493(6) 0.39279(2) 0.86956(3) 0.02182(16) Uani 1 d . . .
Cl1 Cl 0.55673(11) 0.31658(5) 0.83856(6) 0.0297(3) Uani 1 d . . .
Cl2 Cl 0.82786(11) 0.47474(4) 0.90184(5) 0.0277(3) Uani 1 d . . .
Cl3 Cl 0.94259(17) 0.66241(7) 0.79757(7) 0.0683(5) Uani 1 d . . .
Cl5 Cl 0.78666(16) 0.63879(6) 0.67406(7) 0.0575(4) Uani 1 d . . .
Cl4 Cl 1.10445(16) 0.65096(6) 0.67903(8) 0.0655(5) Uani 1 d . . .
N5 N 0.9001(4) 0.34604(14) 0.85789(16) 0.0222(8) Uani 1 d . . .
C1 C 0.6706(4) 0.37363(17) 0.9619(2) 0.0219(10) Uani 1 d . . .
C8 C 0.4663(4) 0.43547(17) 0.9412(2) 0.0225(10) Uani 1 d . . .
N3 N 0.5565(4) 0.46260(14) 0.77334(17) 0.0218(8) Uani 1 d . . .
N1 N 0.7286(4) 0.34150(14) 1.01261(17) 0.0238(8) Uani 1 d . . .
C21 C 0.8879(4) 0.40490(18) 0.70870(19) 0.0209(10) Uani 1 d . . .
N2 N 0.5492(4) 0.40018(15) 0.98714(16) 0.0238(8) Uani 1 d . . .
C17 C 0.6004(5) 0.5203(2) 0.5831(2) 0.0407(13) Uani 1 d . . .
H17 H 0.6160 0.5318 0.5389 0.049 Uiso 1 calc . . R
C13 C 0.5316(4) 0.43533(17) 0.8810(2) 0.0204(10) Uani 1 d . . .
C7 C 0.5306(5) 0.38558(17) 1.0527(2) 0.0245(10) Uani 1 d . . .
C28 C 0.7668(5) 0.30685(19) 0.6832(2) 0.0370(12) Uani 1 d . . .
H28A H 0.6958 0.3226 0.6501 0.056 Uiso 1 calc . . GR
H28B H 0.7204 0.3044 0.7259 0.056 Uiso 1 calc . . GR
H28C H 0.7980 0.2678 0.6698 0.056 Uiso 1 calc . . GR
C27 C 0.9906(5) 0.50445(18) 0.7359(2) 0.0332(12) Uani 1 d . . .
H27A H 0.9520 0.5053 0.7803 0.050 Uiso 1 calc . . GR
H27B H 0.9217 0.5246 0.7051 0.050 Uiso 1 calc . . GR
H27C H 1.0866 0.5241 0.7363 0.050 Uiso 1 calc . . GR
C24 C 1.1644(5) 0.36129(19) 0.6827(2) 0.0292(11) Uani 1 d . . .
C12 C 0.4684(5) 0.46740(18) 0.8295(2) 0.0236(10) Uani 1 d . . .
C15 C 0.4532(5) 0.52834(19) 0.6800(2) 0.0338(12) Uani 1 d . . .
H15 H 0.3723 0.5445 0.7021 0.041 Uiso 1 calc . . R
C11 C 0.3393(4) 0.49867(18) 0.8360(2) 0.0265(11) Uani 1 d . . .
H11 H 0.2958 0.5201 0.8002 0.032 Uiso 1 calc . . R
C6 C 0.4294(5) 0.40191(19) 1.0992(2) 0.0295(11) Uani 1 d . . .
H6 H 0.3507 0.4281 1.0886 0.035 Uiso 1 calc . . R
C25 C 1.0398(5) 0.3264(2) 0.6764(2) 0.0316(11) Uani 1 d . . .
H25 H 1.0509 0.2870 0.6627 0.038 Uiso 1 calc . . R
N4 N 0.7447(4) 0.42847(14) 0.72232(16) 0.0235(8) Uani 1 d . . .
C10 C 0.2758(5) 0.49741(18) 0.8974(2) 0.0289(11) Uani 1 d . . .
H10 H 0.1867 0.5183 0.9030 0.035 Uiso 1 calc . . R
C20 C 0.6784(4) 0.42673(17) 0.7813(2) 0.0226(10) Uani 1 d . . .
C18 C 0.6956(5) 0.4806(2) 0.6136(2) 0.0345(12) Uani 1 d . . .
H18 H 0.7764 0.4644 0.5914 0.041 Uiso 1 calc . . R
C22 C 1.0083(5) 0.44194(18) 0.7142(2) 0.0250(10) Uani 1 d . . .
C37 C 1.2094(6) 0.1794(2) 1.0029(3) 0.0620(17) Uani 1 d . . .
H37A H 1.2921 0.1917 1.0322 0.093 Uiso 1 calc . . GR
H37B H 1.2405 0.1789 0.9572 0.093 Uiso 1 calc . . GR
H37C H 1.1776 0.1401 1.0154 0.093 Uiso 1 calc . . GR
C23 C 1.1457(5) 0.41933(19) 0.7009(2) 0.0285(11) Uani 1 d . . .
H23 H 1.2296 0.4442 0.7044 0.034 Uiso 1 calc . . R
C3 C 0.6683(5) 0.32549(19) 1.1323(2) 0.0330(12) Uani 1 d . . .
H3 H 0.7489 0.3004 1.1435 0.040 Uiso 1 calc . . R
C14 C 0.5483(4) 0.48764(19) 0.7106(2) 0.0257(10) Uani 1 d . . .
C32 C 1.1075(5) 0.2811(2) 1.0192(2) 0.0336(12) Uani 1 d . . .
H32 H 1.2065 0.2943 1.0250 0.040 Uiso 1 calc . . R
C31 C 0.9941(5) 0.32144(19) 1.0213(2) 0.0292(11) Uani 1 d . . .
C5 C 0.4491(5) 0.3782(2) 1.1616(2) 0.0366(12) Uani 1 d . . .
H5 H 0.3804 0.3875 1.1941 0.044 Uiso 1 calc . . R
C33 C 1.0812(6) 0.2221(2) 1.0090(2) 0.0402(13) Uani 1 d . . .
C38 C 0.6620(5) 0.22062(19) 0.9911(2) 0.0397(13) Uani 1 d . . .
H38A H 0.6120 0.2432 0.9558 0.059 Uiso 1 calc . . GR
H38B H 0.6101 0.2258 1.0322 0.059 Uiso 1 calc . . GR
H38C H 0.6620 0.1791 0.9791 0.059 Uiso 1 calc . . GR
C35 C 0.8186(5) 0.24169(19) 1.0008(2) 0.0284(11) Uani 1 d . . .
C19 C 0.6675(5) 0.46543(19) 0.6777(2) 0.0277(11) Uani 1 d . . .
C9 C 0.3380(4) 0.46661(17) 0.9511(2) 0.0255(10) Uani 1 d . . .
H9 H 0.2939 0.4670 0.9928 0.031 Uiso 1 calc . . R
C26 C 0.8995(5) 0.34654(18) 0.6891(2) 0.0259(10) Uani 1 d . . .
C30 C 0.8507(5) 0.30066(18) 1.0108(2) 0.0235(10) Uani 1 d . . .
C47 C 0.9129(6) 0.4901(3) 0.4449(3) 0.0508(15) Uani 1 d . . .
H47 H 0.8515 0.4831 0.4067 0.061 Uiso 1 calc . . R
C4 C 0.5666(5) 0.3412(2) 1.1780(2) 0.0381(13) Uani 1 d . . .
H4 H 0.5772 0.3265 1.2217 0.046 Uiso 1 calc . . R
C45 C 1.0144(6) 0.5557(2) 0.5247(3) 0.0521(15) Uani 1 d . . .
H45 H 1.0243 0.5941 0.5422 0.063 Uiso 1 calc . . R
C34 C 0.9374(6) 0.2036(2) 1.0004(2) 0.0377(12) Uani 1 d . . .
H34 H 0.9187 0.1631 0.9938 0.045 Uiso 1 calc . . R
C44 C 0.9376(5) 0.6747(2) 0.7123(3) 0.0480(14) Uani 1 d . . .
H44 H 0.9268 0.7176 0.7042 0.058 Uiso 1 calc . . R
C29 C 1.3169(5) 0.3381(2) 0.6714(2) 0.0469(14) Uani 1 d . . .
H29A H 1.3117 0.3091 0.6359 0.070 Uiso 1 calc . . GR
H29B H 1.3568 0.3199 0.7120 0.070 Uiso 1 calc . . GR
H29C H 1.3812 0.3704 0.6590 0.070 Uiso 1 calc . . GR
C2 C 0.6468(5) 0.34806(18) 1.0697(2) 0.0264(11) Uani 1 d . . .
C46 C 0.9277(6) 0.5460(2) 0.4690(3) 0.0521(15) Uani 1 d . . .
H46 H 0.8782 0.5776 0.4473 0.063 Uiso 1 calc . . R
C16 C 0.4827(5) 0.5439(2) 0.6158(2) 0.0419(13) Uani 1 d . . .
H16 H 0.4205 0.5715 0.5935 0.050 Uiso 1 calc . . R
C41 C 1.1637(5) 0.28399(19) 0.8452(2) 0.0312(11) Uani 1 d . . .
H41 H 1.2529 0.2629 0.8407 0.037 Uiso 1 calc . . R
C39 C 1.0323(5) 0.37294(19) 0.8565(2) 0.0253(10) Uani 1 d . . .
H39 H 1.0345 0.4143 0.8597 0.030 Uiso 1 calc . . R
C42 C 1.0296(5) 0.25515(19) 0.8464(2) 0.0297(11) Uani 1 d . . .
H42 H 1.0253 0.2138 0.8429 0.036 Uiso 1 calc . . R
C43 C 0.9030(5) 0.28722(18) 0.8527(2) 0.0256(10) Uani 1 d . . .
H43 H 0.8119 0.2668 0.8534 0.031 Uiso 1 calc . . R
C40 C 1.1649(5) 0.34399(19) 0.8506(2) 0.0301(11) Uani 1 d . . .
H40 H 1.2551 0.3651 0.8504 0.036 Uiso 1 calc . . R
C36 C 1.0241(5) 0.38485(18) 1.0339(2) 0.0363(12) Uani 1 d . . .
H36A H 1.1310 0.3914 1.0373 0.054 Uiso 1 calc . . GR
H36B H 0.9801 0.3966 1.0752 0.054 Uiso 1 calc . . GR
H36C H 0.9811 0.4081 0.9974 0.054 Uiso 1 calc . . GR


_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 Cl1 2.2751(13) . ?
Co1 Cl2 2.2651(12) . ?
Co1 N5 2.090(3) . ?
Co1 C1 1.961(4) . ?
Co1 C13 1.871(4) . ?
Co1 C20 1.958(4) . ?
Cl3 C44 1.751(5) . ?
Cl5 C44 1.751(5) . ?
Cl4 C44 1.767(5) . ?
N5 C39 1.350(5) . ?
N5 C43 1.351(5) . ?
C1 N1 1.353(5) . ?
C1 N2 1.374(5) . ?
C8 N2 1.424(5) . ?
C8 C13 1.378(5) . ?
C8 C9 1.387(5) . ?
N3 C12 1.421(5) . ?
N3 C20 1.381(5) . ?
N3 C14 1.394(5) . ?
N1 C30 1.451(5) . ?
N1 C2 1.408(5) . ?
C21 N4 1.443(5) . ?
C21 C22 1.383(5) . ?
C21 C26 1.399(5) . ?
N2 C7 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C17 C16 1.388(6) . ?
C13 C12 1.382(5) . ?
C7 C6 1.393(6) . ?
C7 C2 1.391(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.508(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C22 1.507(6) . ?
C24 C25 1.386(6) . ?
C24 C23 1.391(6) . ?
C24 C29 1.506(6) . ?
C12 C11 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(6) . ?
C15 C16 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
N4 C20 1.360(5) . ?
N4 C19 1.405(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(6) . ?
C22 C23 1.386(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C33 1.527(6) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C3 C2 1.378(6) . ?
C14 C19 1.390(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(6) . ?
C32 C33 1.386(6) . ?
C31 C30 1.393(6) . ?
C31 C36 1.497(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(6) . ?
C33 C34 1.376(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C35 1.505(6) . ?
C35 C30 1.394(6) . ?
C35 C34 1.387(6) . ?
C9 H9 0.9500 . ?
C47 H47 0.9500 . ?
C47 C45 1.371(7) 3_766 ?
C47 C46 1.375(7) . ?
C4 H4 0.9500 . ?
C45 C47 1.371(7) 3_766 ?
C45 H45 0.9500 . ?
C45 C46 1.367(7) . ?
C34 H34 0.9500 . ?
C44 H44 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46 0.9500 . ?
C16 H16 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.385(6) . ?
C41 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(5) . ?
C43 H43 0.9500 . ?
C40 H40 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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
Cl2 Co1 Cl1 173.28(5) . . ?
N5 Co1 Cl1 94.01(10) . . ?
N5 Co1 Cl2 92.72(10) . . ?
C1 Co1 Cl1 88.74(12) . . ?
C1 Co1 Cl2 90.24(12) . . ?
C1 Co1 N5 99.29(15) . . ?
C13 Co1 Cl1 86.75(12) . . ?
C13 Co1 Cl2 86.53(12) . . ?
C13 Co1 N5 179.13(16) . . ?
C13 Co1 C1 80.29(18) . . ?
C13 Co1 C20 80.44(18) . . ?
C20 Co1 Cl1 90.11(12) . . ?
C20 Co1 Cl2 88.66(12) . . ?
C20 Co1 N5 99.97(15) . . ?
C20 Co1 C1 160.73(17) . . ?
C39 N5 Co1 121.8(3) . . ?
C39 N5 C43 115.6(4) . . ?
C43 N5 Co1 122.6(3) . . ?
N1 C1 Co1 140.8(3) . . ?
N1 C1 N2 104.5(3) . . ?
N2 C1 Co1 114.6(3) . . ?
C13 C8 N2 110.1(4) . . ?
C13 C8 C9 121.5(4) . . ?
C9 C8 N2 128.4(4) . . ?
C20 N3 C12 115.2(3) . . ?
C20 N3 C14 111.3(3) . . ?
C14 N3 C12 133.5(3) . . ?
C1 N1 C30 127.2(4) . . ?
C1 N1 C2 111.4(3) . . ?
C2 N1 C30 121.2(3) . . ?
C22 C21 N4 118.0(4) . . ?
C22 C21 C26 122.7(4) . . ?
C26 C21 N4 119.3(4) . . ?
C1 N2 C8 114.7(3) . . ?
C1 N2 C7 112.3(3) . . ?
C7 N2 C8 133.0(4) . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C8 C13 Co1 120.3(3) . . ?
C8 C13 C12 119.3(4) . . ?
C12 C13 Co1 120.5(3) . . ?
N2 C7 C6 133.8(4) . . ?
N2 C7 C2 105.4(4) . . ?
C2 C7 C6 120.8(4) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
C25 C24 C23 117.8(4) . . ?
C25 C24 C29 122.2(4) . . ?
C23 C24 C29 119.9(4) . . ?
C13 C12 N3 109.6(4) . . ?
C13 C12 C11 121.9(4) . . ?
C11 C12 N3 128.5(4) . . ?
C14 C15 H15 121.6 . . ?
C16 C15 H15 121.6 . . ?
C16 C15 C14 116.7(4) . . ?
C12 C11 H11 121.4 . . ?
C12 C11 C10 117.2(4) . . ?
C10 C11 H11 121.4 . . ?
C7 C6 H6 121.6 . . ?
C5 C6 C7 116.7(4) . . ?
C5 C6 H6 121.6 . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.8(4) . . ?
C26 C25 H25 118.6 . . ?
C20 N4 C21 126.2(3) . . ?
C20 N4 C19 111.0(3) . . ?
C19 N4 C21 122.0(3) . . ?
C11 C10 H10 118.7 . . ?
C11 C10 C9 122.6(4) . . ?
C9 C10 H10 118.7 . . ?
N3 C20 Co1 114.3(3) . . ?
N4 C20 Co1 140.6(3) . . ?
N4 C20 N3 105.1(3) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 C17 116.8(4) . . ?
C19 C18 H18 121.6 . . ?
C21 C22 C27 120.8(4) . . ?
C21 C22 C23 117.9(4) . . ?
C23 C22 C27 121.2(4) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 121.9(4) . . ?
C22 C23 H23 119.0 . . ?
C4 C3 H3 121.7 . . ?
C2 C3 H3 121.7 . . ?
C2 C3 C4 116.6(4) . . ?
N3 C14 C15 133.5(4) . . ?
C19 C14 N3 105.9(4) . . ?
C19 C14 C15 120.5(4) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(5) . . ?
C33 C32 H32 118.9 . . ?
C32 C31 C30 117.2(4) . . ?
C32 C31 C36 121.5(4) . . ?
C30 C31 C36 121.3(4) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C32 C33 C37 120.6(5) . . ?
C34 C33 C37 120.9(5) . . ?
C34 C33 C32 118.4(4) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
C30 C35 C38 121.3(4) . . ?
C34 C35 C38 121.8(4) . . ?
C34 C35 C30 116.9(4) . . ?
C18 C19 N4 130.8(4) . . ?
C18 C19 C14 122.6(4) . . ?
C14 C19 N4 106.7(4) . . ?
C8 C9 C10 117.5(4) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C21 C26 C28 121.9(4) . . ?
C25 C26 C21 116.8(4) . . ?
C25 C26 C28 121.3(4) . . ?
C31 C30 N1 119.0(4) . . ?
C31 C30 C35 122.8(4) . . ?
C35 C30 N1 118.2(4) . . ?
C45 C47 H47 119.6 3_766 . ?
C45 C47 C46 120.9(5) 3_766 . ?
C46 C47 H47 119.6 . . ?
C3 C4 C5 121.6(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C47 C45 H45 120.1 3_766 . ?
C46 C45 C47 119.8(5) . 3_766 ?
C46 C45 H45 120.1 . . ?
C33 C34 C35 122.6(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
Cl3 C44 Cl4 109.8(3) . . ?
Cl3 C44 H44 108.6 . . ?
Cl5 C44 Cl3 110.5(3) . . ?
Cl5 C44 Cl4 110.7(3) . . ?
Cl5 C44 H44 108.6 . . ?
Cl4 C44 H44 108.6 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C2 N1 106.4(4) . . ?
C3 C2 N1 131.2(4) . . ?
C3 C2 C7 122.4(4) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 C47 119.3(5) . . ?
C45 C46 H46 120.4 . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 122.0(4) . . ?
C15 C16 H16 119.0 . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.5(4) . . ?
N5 C39 H39 118.0 . . ?
N5 C39 C40 124.1(4) . . ?
C40 C39 H39 118.0 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(4) . . ?
C43 C42 H42 120.5 . . ?
N5 C43 C42 124.0(4) . . ?
N5 C43 H43 118.0 . . ?
C42 C43 H43 118.0 . . ?
C41 C40 C39 118.8(4) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C39 C40 178.2(3) . . . . ?
Co1 N5 C43 C42 -178.6(3) . . . . ?
Co1 C1 N1 C30 -6.2(7) . . . . ?
Co1 C1 N1 C2 179.0(4) . . . . ?
Co1 C1 N2 C8 2.0(4) . . . . ?
Co1 C1 N2 C7 -179.5(3) . . . . ?
Co1 C13 C12 N3 -1.4(5) . . . . ?
Co1 C13 C12 C11 179.1(3) . . . . ?
Cl1 Co1 N5 C39 166.0(3) . . . . ?
Cl1 Co1 N5 C43 -15.5(3) . . . . ?
Cl1 Co1 C1 N1 91.6(5) . . . . ?
Cl1 Co1 C1 N2 -88.6(3) . . . . ?
Cl1 Co1 C13 C8 90.3(3) . . . . ?
Cl1 Co1 C13 C12 -90.3(3) . . . . ?
Cl1 Co1 C20 N3 87.6(3) . . . . ?
Cl1 Co1 C20 N4 -95.0(5) . . . . ?
Cl2 Co1 N5 C39 -14.0(3) . . . . ?
Cl2 Co1 N5 C43 164.6(3) . . . . ?
Cl2 Co1 C1 N1 -95.0(5) . . . . ?
Cl2 Co1 C1 N2 84.8(3) . . . . ?
Cl2 Co1 C13 C8 -89.8(3) . . . . ?
Cl2 Co1 C13 C12 89.6(3) . . . . ?
Cl2 Co1 C20 N3 -85.8(3) . . . . ?
Cl2 Co1 C20 N4 91.6(5) . . . . ?
N5 Co1 C1 N1 -2.2(5) . . . . ?
N5 Co1 C1 N2 177.6(3) . . . . ?
N5 Co1 C20 N3 -178.3(3) . . . . ?
N5 Co1 C20 N4 -0.9(5) . . . . ?
N5 C39 C40 C41 0.7(7) . . . . ?
C1 Co1 N5 C39 -104.7(3) . . . . ?
C1 Co1 N5 C43 73.9(3) . . . . ?
C1 Co1 C13 C8 1.1(3) . . . . ?
C1 Co1 C13 C12 -179.6(3) . . . . ?
C1 Co1 C20 N3 1.1(7) . . . . ?
C1 Co1 C20 N4 178.5(4) . . . . ?
C1 N1 C30 C31 87.5(5) . . . . ?
C1 N1 C30 C35 -94.7(5) . . . . ?
C1 N1 C2 C7 1.0(5) . . . . ?
C1 N1 C2 C3 -177.5(4) . . . . ?
C1 N2 C7 C6 178.1(4) . . . . ?
C1 N2 C7 C2 0.2(5) . . . . ?
C8 N2 C7 C6 -3.8(8) . . . . ?
C8 N2 C7 C2 178.3(4) . . . . ?
C8 C13 C12 N3 177.9(3) . . . . ?
C8 C13 C12 C11 -1.5(6) . . . . ?
N3 C12 C11 C10 -178.4(4) . . . . ?
N3 C14 C19 N4 -1.0(4) . . . . ?
N3 C14 C19 C18 180.0(4) . . . . ?
N1 C1 N2 C8 -178.1(3) . . . . ?
N1 C1 N2 C7 0.4(4) . . . . ?
C21 N4 C20 Co1 -7.2(7) . . . . ?
C21 N4 C20 N3 170.4(3) . . . . ?
C21 N4 C19 C18 8.9(7) . . . . ?
C21 N4 C19 C14 -170.0(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
N2 C1 N1 C30 173.9(4) . . . . ?
N2 C1 N1 C2 -0.8(4) . . . . ?
N2 C8 C13 Co1 -0.3(5) . . . . ?
N2 C8 C13 C12 -179.6(3) . . . . ?
N2 C8 C9 C10 -178.9(4) . . . . ?
N2 C7 C6 C5 -178.8(4) . . . . ?
N2 C7 C2 N1 -0.7(4) . . . . ?
N2 C7 C2 C3 177.9(4) . . . . ?
C17 C18 C19 N4 -177.6(4) . . . . ?
C17 C18 C19 C14 1.2(7) . . . . ?
C13 Co1 C1 N1 178.5(5) . . . . ?
C13 Co1 C1 N2 -1.7(3) . . . . ?
C13 Co1 C20 N3 0.9(3) . . . . ?
C13 Co1 C20 N4 178.3(5) . . . . ?
C13 C8 N2 C1 -1.2(5) . . . . ?
C13 C8 N2 C7 -179.3(4) . . . . ?
C13 C8 C9 C10 0.8(6) . . . . ?
C13 C12 C11 C10 1.0(6) . . . . ?
C7 C6 C5 C4 1.9(7) . . . . ?
C27 C22 C23 C24 178.2(4) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C24 C25 C26 C28 -178.6(4) . . . . ?
C12 N3 C20 Co1 -1.9(4) . . . . ?
C12 N3 C20 N4 179.7(3) . . . . ?
C12 N3 C14 C15 2.4(8) . . . . ?
C12 N3 C14 C19 -179.9(4) . . . . ?
C12 C11 C10 C9 0.5(6) . . . . ?
C15 C14 C19 N4 177.1(4) . . . . ?
C15 C14 C19 C18 -2.0(7) . . . . ?
C11 C10 C9 C8 -1.3(6) . . . . ?
C6 C7 C2 N1 -178.9(4) . . . . ?
C6 C7 C2 C3 -0.3(7) . . . . ?
C6 C5 C4 C3 -1.2(7) . . . . ?
C25 C24 C23 C22 1.6(6) . . . . ?
N4 C21 C22 C27 1.9(6) . . . . ?
N4 C21 C22 C23 -179.8(4) . . . . ?
N4 C21 C26 C28 -1.4(6) . . . . ?
N4 C21 C26 C25 179.7(4) . . . . ?
C20 Co1 N5 C39 75.1(3) . . . . ?
C20 Co1 N5 C43 -106.3(3) . . . . ?
C20 Co1 C1 N1 178.3(4) . . . . ?
C20 Co1 C1 N2 -1.9(7) . . . . ?
C20 Co1 C13 C8 -179.0(4) . . . . ?
C20 Co1 C13 C12 0.4(3) . . . . ?
C20 N3 C12 C13 2.1(5) . . . . ?
C20 N3 C12 C11 -178.5(4) . . . . ?
C20 N3 C14 C15 -176.2(4) . . . . ?
C20 N3 C14 C19 1.5(5) . . . . ?
C20 N4 C19 C18 179.1(4) . . . . ?
C20 N4 C19 C14 0.1(5) . . . . ?
C18 C17 C16 C15 -0.9(8) . . . . ?
C22 C21 N4 C20 -93.6(5) . . . . ?
C22 C21 N4 C19 75.0(5) . . . . ?
C22 C21 C26 C28 -179.9(4) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C37 C33 C34 C35 -175.3(4) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C14 N3 C12 C13 -176.5(4) . . . . ?
C14 N3 C12 C11 3.0(7) . . . . ?
C14 N3 C20 Co1 176.9(3) . . . . ?
C14 N3 C20 N4 -1.4(4) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C32 C31 C30 N1 180.0(4) . . . . ?
C32 C31 C30 C35 2.3(6) . . . . ?
C32 C33 C34 C35 0.7(7) . . . . ?
C31 C32 C33 C37 176.3(4) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C33 C32 C31 C30 -1.8(7) . . . . ?
C33 C32 C31 C36 178.6(4) . . . . ?
C38 C35 C30 N1 0.9(6) . . . . ?
C38 C35 C30 C31 178.6(4) . . . . ?
C38 C35 C34 C33 179.9(4) . . . . ?
C19 N4 C20 Co1 -176.8(4) . . . . ?
C19 N4 C20 N3 0.7(4) . . . . ?
C9 C8 N2 C1 178.6(4) . . . . ?
C9 C8 N2 C7 0.5(7) . . . . ?
C9 C8 C13 Co1 180.0(3) . . . . ?
C9 C8 C13 C12 0.6(6) . . . . ?
C26 C21 N4 C20 87.8(5) . . . . ?
C26 C21 N4 C19 -103.6(5) . . . . ?
C26 C21 C22 C27 -179.7(4) . . . . ?
C26 C21 C22 C23 -1.3(6) . . . . ?
C30 N1 C2 C7 -174.1(3) . . . . ?
C30 N1 C2 C3 7.4(7) . . . . ?
C30 C35 C34 C33 -0.2(7) . . . . ?
C47 C45 C46 C47 1.0(9) 3_766 . . . ?
C4 C3 C2 N1 179.3(4) . . . . ?
C4 C3 C2 C7 1.0(7) . . . . ?
C45 C47 C46 C45 -1.0(9) 3_766 . . . ?
C34 C35 C30 N1 -179.0(4) . . . . ?
C34 C35 C30 C31 -1.3(6) . . . . ?
C29 C24 C25 C26 177.4(4) . . . . ?
C29 C24 C23 C22 -177.5(4) . . . . ?
C2 N1 C30 C31 -98.2(5) . . . . ?
C2 N1 C30 C35 79.6(5) . . . . ?
C2 C7 C6 C5 -1.2(6) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C16 C15 C14 N3 178.6(4) . . . . ?
C16 C15 C14 C19 1.2(6) . . . . ?
C41 C42 C43 N5 0.0(7) . . . . ?
C39 N5 C43 C42 0.1(6) . . . . ?
C42 C41 C40 C39 -0.6(7) . . . . ?
C43 N5 C39 C40 -0.4(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C36 C31 C30 N1 -0.5(6) . . . . ?
C36 C31 C30 C35 -178.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0200
0.00 1.00 0.00 0.0240
1.00 0.00 0.00 0.0930
-1.00 0.00 0.00 0.0580
0.00 0.00 1.00 0.0180
0.00 0.00 -1.00 0.0220
####################################################################### 
# 
# 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_cd62hsa
_database_code_depnum_ccdc_archive 'CCDC 1439906'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-01-24
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992) 
;


_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         
; 
C56 H48 Co N6 P 
;
_chemical_formula_sum            'C56 H48 Co N6 P'
_chemical_formula_structural     ?
_chemical_formula_weight         894.90
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.3483(6)
_cell_length_b                   13.3152(7)
_cell_length_c                   16.1489(9)
_cell_angle_alpha                107.661(3)
_cell_angle_beta                 90.213(2)
_cell_angle_gamma                115.791(2)
_cell_volume                     2249.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.51
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'

_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.639
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.214
_exptl_crystal_id                cd62hsa

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (4 2 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Eleven 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SADABS v2014/2 (Bruker, 2014). 
No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            115626

_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         2.45
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  cd62hsa
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

_diffrn_standards_number         ?
_reflns_number_gt                11424
_reflns_number_total             13805
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'

_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics    
; 
PUT ORTEP and POV Ray Reference here 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         13805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+1.3863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0931
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick,2014).  Systematic 
conditions suggested the unambiguous space group. The space group 
choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F².  The final difference Fourier map 
had no significant features.  The final analysis of variance between 
observed and calculated structure factors showed little 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Aromatic/amide H refined with riding coordinates: 
 C48(H48), C11(H11), C18(H18), C46(H46), C10(H10), C44(H44), C9(H9), C40(H40), 
 C32(H32), C16(H16), C34(H34), C17(H17), C49(H49), C50(H50), C25(H25), C5(H5), 
 C3(H3), C47(H47), C15(H15), C23(H23), C6(H6), C41(H41), C4(H4), C52(H52), 
 C43(H43), C56(H56), C55(H55), C42(H42), C54(H54), C53(H53) 
2.b Idealised Me refined as rotating group: 
 C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C28(H28A,H28B, 
 H28C), C38(H38A,H38B,H38C), C29(H29A,H29B,H29C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Co1 Co 0.214332(15) 0.560140(15) 0.302815(11) 0.01155(5) Uani 1 d . . .
P1 P 0.31267(3) 0.49528(3) 0.19955(2) 0.01216(7) Uani 1 d . . .
N5 N 0.07957(10) 0.54763(10) 0.24442(7) 0.0160(2) Uani 1 d . . .
N1 N 0.32359(10) 0.81262(9) 0.29112(7) 0.0146(2) Uani 1 d . . .
N3 N 0.19714(9) 0.41860(10) 0.40652(7) 0.0138(2) Uani 1 d . . .
N4 N 0.02455(9) 0.32344(10) 0.31626(7) 0.0142(2) Uani 1 d . . .
N6 N -0.00314(11) 0.54312(11) 0.21415(9) 0.0223(2) Uani 1 d . . .
N2 N 0.42364(9) 0.77894(9) 0.38242(7) 0.0142(2) Uani 1 d . . .
C1 C 0.31590(11) 0.72512(11) 0.32336(8) 0.0137(2) Uani 1 d . . .
C30 C 0.22678(11) 0.81089(11) 0.24043(9) 0.0149(2) Uani 1 d . . .
C13 C 0.32790(11) 0.59820(11) 0.39881(8) 0.0137(2) Uani 1 d . . .
C14 C 0.13726(11) 0.30904(11) 0.41784(9) 0.0152(2) Uani 1 d . . .
C35 C 0.23186(12) 0.80309(11) 0.15256(9) 0.0171(2) Uani 1 d . . .
C39 C 0.47888(11) 0.57658(11) 0.23344(8) 0.0142(2) Uani 1 d . . .
C7 C 0.49674(11) 0.89468(11) 0.38644(9) 0.0159(2) Uani 1 d . . .
C20 C 0.13159(11) 0.42840(11) 0.34121(8) 0.0137(2) Uani 1 d . . .
C19 C 0.02579(12) 0.24918(12) 0.36109(9) 0.0155(2) Uani 1 d . . .
C22 C -0.12133(12) 0.21429(12) 0.17941(9) 0.0181(3) Uani 1 d . . .
C45 C 0.29233(12) 0.50760(11) 0.09124(8) 0.0146(2) Uani 1 d . . .
C21 C -0.08463(11) 0.29792(11) 0.26407(9) 0.0148(2) Uani 1 d . . .
C51 C 0.29054(11) 0.34113(11) 0.16560(9) 0.0159(2) Uani 1 d . . .
C26 C -0.15571(12) 0.35164(12) 0.30312(9) 0.0179(3) Uani 1 d . . .
C48 C 0.24417(13) 0.51105(13) -0.07735(9) 0.0211(3) Uani 1 d . . .
H48 H 0.2280 0.5124 -0.1344 0.025 Uiso 1 calc . . R
C11 C 0.39384(12) 0.54454(12) 0.51387(9) 0.0169(2) Uani 1 d . . .
H11 H 0.3800 0.4897 0.5438 0.020 Uiso 1 calc . . R
C18 C -0.05920(13) 0.13536(12) 0.35416(10) 0.0198(3) Uani 1 d . . .
H18 H -0.1358 0.0963 0.3170 0.024 Uiso 1 calc . . R
C46 C 0.38550(12) 0.53930(12) 0.04077(9) 0.0178(2) Uani 1 d . . .
H46 H 0.4661 0.5601 0.0640 0.021 Uiso 1 calc . . R
C10 C 0.49811(12) 0.65385(12) 0.53975(9) 0.0191(3) Uani 1 d . . .
H10 H 0.5570 0.6723 0.5872 0.023 Uiso 1 calc . . R
C44 C 0.54394(12) 0.52935(12) 0.26604(9) 0.0171(2) Uani 1 d . . .
H44 H 0.5032 0.4500 0.2657 0.021 Uiso 1 calc . . R
C9 C 0.51868(12) 0.73691(12) 0.49809(9) 0.0179(3) Uani 1 d . . .
H9 H 0.5901 0.8110 0.5166 0.021 Uiso 1 calc . . R
C40 C 0.54181(12) 0.69342(12) 0.23481(9) 0.0181(3) Uani 1 d . . .
H40 H 0.4994 0.7273 0.2129 0.022 Uiso 1 calc . . R
C32 C 0.04421(13) 0.83153(13) 0.23441(10) 0.0223(3) Uani 1 d . . .
H32 H -0.0187 0.8434 0.2627 0.027 Uiso 1 calc . . R
C31 C 0.13321(12) 0.82542(12) 0.28273(9) 0.0183(3) Uani 1 d . . .
C33 C 0.04424(13) 0.82095(12) 0.14654(10) 0.0221(3) Uani 1 d . . .
C12 C 0.31094(11) 0.51872(11) 0.44274(9) 0.0145(2) Uani 1 d . . .
C16 C 0.08521(14) 0.13892(13) 0.45886(10) 0.0227(3) Uani 1 d . . .
H16 H 0.1049 0.0985 0.4911 0.027 Uiso 1 calc . . R
C8 C 0.43135(11) 0.70781(11) 0.42869(9) 0.0146(2) Uani 1 d . . .
C36 C 0.33657(14) 0.79663(13) 0.10811(10) 0.0224(3) Uani 1 d . . .
H36A H 0.4068 0.8756 0.1269 0.034 Uiso 1 calc . . GR
H36B H 0.3128 0.7683 0.0441 0.034 Uiso 1 calc . . GR
H36C H 0.3584 0.7418 0.1243 0.034 Uiso 1 calc . . GR
C34 C 0.13768(13) 0.80520(12) 0.10632(10) 0.0207(3) Uani 1 d . . .
H34 H 0.1374 0.7956 0.0456 0.025 Uiso 1 calc . . R
C17 C -0.02703(14) 0.08119(13) 0.40409(10) 0.0231(3) Uani 1 d . . .
H17 H -0.0827 0.0031 0.4009 0.028 Uiso 1 calc . . R
C49 C 0.15079(13) 0.47943(13) -0.02823(9) 0.0203(3) Uani 1 d . . .
H49 H 0.0705 0.4591 -0.0517 0.024 Uiso 1 calc . . R
C50 C 0.17440(12) 0.47743(12) 0.05529(9) 0.0175(2) Uani 1 d . . .
H50 H 0.1098 0.4553 0.0884 0.021 Uiso 1 calc . . R
C25 C -0.26630(12) 0.31908(13) 0.25455(10) 0.0213(3) Uani 1 d . . .
H25 H -0.3150 0.3560 0.2794 0.026 Uiso 1 calc . . R
C5 C 0.65634(13) 1.09043(13) 0.42131(10) 0.0229(3) Uani 1 d . . .
H5 H 0.7338 1.1516 0.4526 0.028 Uiso 1 calc . . R
C2 C 0.43232(11) 0.91681(11) 0.32903(9) 0.0162(2) Uani 1 d . . .
C3 C 0.47740(13) 1.02575(12) 0.31705(10) 0.0203(3) Uani 1 d . . .
H3 H 0.4329 1.0406 0.2782 0.024 Uiso 1 calc . . R
C27 C -0.04345(13) 0.15788(14) 0.13820(10) 0.0252(3) Uani 1 d . . .
H27A H 0.0352 0.2194 0.1341 0.038 Uiso 1 calc . . GR
H27B H -0.0845 0.1016 0.0791 0.038 Uiso 1 calc . . GR
H27C H -0.0303 0.1159 0.1745 0.038 Uiso 1 calc . . GR
C47 C 0.36145(13) 0.54070(13) -0.04276(9) 0.0211(3) Uani 1 d . . .
H47 H 0.4255 0.5620 -0.0764 0.025 Uiso 1 calc . . R
C15 C 0.16921(13) 0.25456(13) 0.46748(9) 0.0189(3) Uani 1 d . . .
H15 H 0.2450 0.2943 0.5057 0.023 Uiso 1 calc . . R
C24 C -0.30754(12) 0.23452(13) 0.17103(10) 0.0226(3) Uani 1 d . . .
C37 C 0.12799(14) 0.83424(15) 0.37725(10) 0.0260(3) Uani 1 d . . .
H37A H 0.1126 0.7583 0.3833 0.039 Uiso 1 calc . . GR
H37B H 0.0622 0.8535 0.3969 0.039 Uiso 1 calc . . GR
H37C H 0.2058 0.8967 0.4134 0.039 Uiso 1 calc . . GR
C23 C -0.23393(12) 0.18360(13) 0.13430(10) 0.0225(3) Uani 1 d . . .
H23 H -0.2611 0.1262 0.0768 0.027 Uiso 1 calc . . R
C6 C 0.61088(12) 0.98099(12) 0.43315(10) 0.0199(3) Uani 1 d . . .
H6 H 0.6558 0.9659 0.4715 0.024 Uiso 1 calc . . R
C41 C 0.66555(13) 0.76093(13) 0.26773(10) 0.0230(3) Uani 1 d . . .
H41 H 0.7071 0.8401 0.2678 0.028 Uiso 1 calc . . R
C4 C 0.59121(13) 1.11246(12) 0.36481(10) 0.0232(3) Uani 1 d . . .
H4 H 0.6250 1.1884 0.3586 0.028 Uiso 1 calc . . R
C52 C 0.28785(13) 0.27692(12) 0.07885(10) 0.0213(3) Uani 1 d . . .
H52 H 0.2998 0.3134 0.0351 0.026 Uiso 1 calc . . R
C43 C 0.66759(12) 0.59720(14) 0.29894(10) 0.0218(3) Uani 1 d . . .
H43 H 0.7107 0.5638 0.3206 0.026 Uiso 1 calc . . R
C56 C 0.27583(13) 0.28603(13) 0.22863(11) 0.0228(3) Uani 1 d . . .
H56 H 0.2794 0.3289 0.2884 0.027 Uiso 1 calc . . R
C28 C -0.11596(14) 0.43960(14) 0.39503(10) 0.0257(3) Uani 1 d . . .
H28A H -0.1078 0.4015 0.4363 0.039 Uiso 1 calc . . GR
H28B H -0.1768 0.4680 0.4105 0.039 Uiso 1 calc . . GR
H28C H -0.0373 0.5068 0.3983 0.039 Uiso 1 calc . . GR
C55 C 0.25592(14) 0.16891(14) 0.20504(13) 0.0288(3) Uani 1 d . . .
H55 H 0.2456 0.1323 0.2486 0.035 Uiso 1 calc . . R
C42 C 0.72823(12) 0.71281(14) 0.30038(10) 0.0244(3) Uani 1 d . . .
H42 H 0.8125 0.7592 0.3236 0.029 Uiso 1 calc . . R
C38 C -0.05305(15) 0.83000(16) 0.09707(12) 0.0328(4) Uani 1 d . . .
H38A H -0.1306 0.7938 0.1178 0.049 Uiso 1 calc . . GR
H38B H -0.0619 0.7884 0.0340 0.049 Uiso 1 calc . . GR
H38C H -0.0299 0.9136 0.1072 0.049 Uiso 1 calc . . GR
C54 C 0.25124(14) 0.10599(13) 0.11833(13) 0.0309(4) Uani 1 d . . .
H54 H 0.2366 0.0258 0.1020 0.037 Uiso 1 calc . . R
C53 C 0.26790(14) 0.15992(13) 0.05561(12) 0.0293(3) Uani 1 d . . .
H53 H 0.2658 0.1170 -0.0038 0.035 Uiso 1 calc . . R
C29 C -0.43168(14) 0.19597(17) 0.12295(12) 0.0325(4) Uani 1 d . . .
H29A H -0.4862 0.2034 0.1657 0.049 Uiso 1 calc . . GR
H29B H -0.4650 0.1132 0.0842 0.049 Uiso 1 calc . . GR
H29C H -0.4244 0.2463 0.0877 0.049 Uiso 1 calc . . GR


_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 P1 2.2483(4) . ?
Co1 N5 1.8270(12) . ?
Co1 C1 1.9147(13) . ?
Co1 C13 1.8750(13) . ?
Co1 C20 1.9001(13) . ?
P1 C39 1.8392(13) . ?
P1 C45 1.8319(13) . ?
P1 C51 1.8484(13) . ?
N5 N6 1.1005(16) . ?
N1 C1 1.3817(17) . ?
N1 C30 1.4343(16) . ?
N1 C2 1.4000(16) . ?
N3 C14 1.3901(16) . ?
N3 C20 1.3978(16) . ?
N3 C12 1.4088(16) . ?
N4 C20 1.3819(16) . ?
N4 C19 1.3962(17) . ?
N4 C21 1.4362(16) . ?
N2 C1 1.3926(16) . ?
N2 C7 1.3864(16) . ?
N2 C8 1.4041(17) . ?
C30 C35 1.3948(19) . ?
C30 C31 1.3997(18) . ?
C13 C12 1.3895(18) . ?
C13 C8 1.3930(17) . ?
C14 C19 1.4009(18) . ?
C14 C15 1.3871(18) . ?
C35 C36 1.5035(19) . ?
C35 C34 1.3949(19) . ?
C39 C44 1.3984(18) . ?
C39 C40 1.3971(18) . ?
C7 C2 1.3940(19) . ?
C7 C6 1.3903(18) . ?
C19 C18 1.3868(18) . ?
C22 C21 1.3954(19) . ?
C22 C27 1.504(2) . ?
C22 C23 1.3958(19) . ?
C45 C46 1.3997(18) . ?
C45 C50 1.4007(18) . ?
C21 C26 1.3988(18) . ?
C51 C52 1.394(2) . ?
C51 C56 1.395(2) . ?
C26 C25 1.3922(19) . ?
C26 C28 1.502(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(2) . ?
C48 C47 1.388(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.3954(19) . ?
C11 C12 1.3896(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.389(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.3876(19) . ?
C10 H10 0.9500 . ?
C10 C9 1.396(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.3901(18) . ?
C9 H9 0.9500 . ?
C9 C8 1.3904(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.3908(19) . ?
C32 H32 0.9500 . ?
C32 C31 1.3904(19) . ?
C32 C33 1.383(2) . ?
C31 C37 1.499(2) . ?
C33 C34 1.390(2) . ?
C33 C38 1.508(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(2) . ?
C16 C15 1.395(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.3893(19) . ?
C50 H50 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C5 C4 1.388(2) . ?
C2 C3 1.3856(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C47 H47 0.9500 . ?
C15 H15 0.9500 . ?
C24 C23 1.391(2) . ?
C24 C29 1.5102(19) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C23 H23 0.9500 . ?
C6 H6 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.386(2) . ?
C4 H4 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.392(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.381(2) . ?
C56 H56 0.9500 . ?
C56 C55 1.394(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.383(3) . ?
C42 H42 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C53 1.378(3) . ?
C53 H53 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
N5 Co1 P1 106.68(4) . . ?
N5 Co1 C1 97.11(5) . . ?
N5 Co1 C13 157.89(5) . . ?
N5 Co1 C20 96.72(5) . . ?
C1 Co1 P1 95.49(4) . . ?
C13 Co1 P1 95.40(4) . . ?
C13 Co1 C1 79.14(5) . . ?
C13 Co1 C20 79.21(5) . . ?
C20 Co1 P1 102.86(4) . . ?
C20 Co1 C1 152.73(6) . . ?
C39 P1 Co1 111.94(4) . . ?
C39 P1 C51 100.08(6) . . ?
C45 P1 Co1 117.79(4) . . ?
C45 P1 C39 103.08(6) . . ?
C45 P1 C51 99.83(6) . . ?
C51 P1 Co1 121.24(4) . . ?
N6 N5 Co1 175.64(12) . . ?
C1 N1 C30 126.41(11) . . ?
C1 N1 C2 110.97(11) . . ?
C2 N1 C30 121.44(11) . . ?
C14 N3 C20 112.15(10) . . ?
C14 N3 C12 134.42(11) . . ?
C20 N3 C12 113.33(11) . . ?
C20 N4 C19 111.29(11) . . ?
C20 N4 C21 126.34(11) . . ?
C19 N4 C21 121.48(10) . . ?
C1 N2 C8 113.73(10) . . ?
C7 N2 C1 112.22(11) . . ?
C7 N2 C8 133.91(11) . . ?
N1 C1 Co1 139.48(10) . . ?
N1 C1 N2 103.86(10) . . ?
N2 C1 Co1 116.33(9) . . ?
C35 C30 N1 119.78(11) . . ?
C35 C30 C31 121.53(12) . . ?
C31 C30 N1 118.53(12) . . ?
C12 C13 Co1 121.15(9) . . ?
C12 C13 C8 118.07(12) . . ?
C8 C13 Co1 120.77(10) . . ?
N3 C14 C19 105.49(11) . . ?
C15 C14 N3 133.49(12) . . ?
C15 C14 C19 120.96(12) . . ?
C30 C35 C36 122.18(12) . . ?
C30 C35 C34 117.98(12) . . ?
C34 C35 C36 119.81(13) . . ?
C44 C39 P1 122.07(10) . . ?
C40 C39 P1 119.58(10) . . ?
C40 C39 C44 118.08(12) . . ?
N2 C7 C2 105.75(11) . . ?
N2 C7 C6 133.13(13) . . ?
C6 C7 C2 121.12(13) . . ?
N3 C20 Co1 116.95(9) . . ?
N4 C20 Co1 138.69(10) . . ?
N4 C20 N3 103.70(11) . . ?
N4 C19 C14 107.23(11) . . ?
C18 C19 N4 130.69(12) . . ?
C18 C19 C14 122.05(12) . . ?
C21 C22 C27 121.47(12) . . ?
C21 C22 C23 117.62(13) . . ?
C23 C22 C27 120.91(13) . . ?
C46 C45 P1 124.19(10) . . ?
C46 C45 C50 118.32(12) . . ?
C50 C45 P1 117.40(10) . . ?
C22 C21 N4 119.52(11) . . ?
C22 C21 C26 122.15(12) . . ?
C26 C21 N4 118.13(12) . . ?
C52 C51 P1 122.50(11) . . ?
C52 C51 C56 118.23(13) . . ?
C56 C51 P1 119.27(11) . . ?
C21 C26 C28 121.41(12) . . ?
C25 C26 C21 117.76(13) . . ?
C25 C26 C28 120.81(13) . . ?
C49 C48 H48 120.1 . . ?
C49 C48 C47 119.74(13) . . ?
C47 C48 H48 120.1 . . ?
C10 C11 H11 121.2 . . ?
C12 C11 H11 121.2 . . ?
C12 C11 C10 117.65(12) . . ?
C19 C18 H18 121.6 . . ?
C19 C18 C17 116.80(13) . . ?
C17 C18 H18 121.6 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.75(12) . . ?
C47 C46 H46 119.6 . . ?
C11 C10 H10 119.0 . . ?
C11 C10 C9 122.09(12) . . ?
C9 C10 H10 119.0 . . ?
C39 C44 H44 119.6 . . ?
C43 C44 C39 120.71(13) . . ?
C43 C44 H44 119.6 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 117.92(12) . . ?
C8 C9 H9 121.0 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.00(13) . . ?
C41 C40 H40 119.5 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C33 C32 C31 122.18(13) . . ?
C30 C31 C37 121.53(12) . . ?
C32 C31 C30 118.02(13) . . ?
C32 C31 C37 120.45(13) . . ?
C32 C33 C34 118.28(13) . . ?
C32 C33 C38 120.37(14) . . ?
C34 C33 C38 121.32(15) . . ?
C13 C12 N3 108.59(11) . . ?
C13 C12 C11 122.32(12) . . ?
C11 C12 N3 128.96(12) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.59(13) . . ?
C13 C8 N2 108.79(11) . . ?
C9 C8 N2 129.14(12) . . ?
C9 C8 C13 121.90(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 C35 121.91(14) . . ?
C33 C34 H34 119.0 . . ?
C18 C17 C16 121.48(13) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.18(13) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.76(13) . . ?
C49 C50 H50 119.6 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.01(13) . . ?
C24 C25 H25 119.0 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.56(13) . . ?
C7 C2 N1 107.19(11) . . ?
C3 C2 N1 130.89(13) . . ?
C3 C2 C7 121.92(12) . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C4 116.74(14) . . ?
C4 C3 H3 121.6 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.25(13) . . ?
C46 C47 H47 119.9 . . ?
C14 C15 C16 117.06(13) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C25 C24 C23 118.48(13) . . ?
C25 C24 C29 120.33(14) . . ?
C23 C24 C29 121.16(14) . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.95(14) . . ?
C24 C23 H23 119.0 . . ?
C7 C6 C5 117.08(14) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.05(14) . . ?
C42 C41 H41 120.0 . . ?
C5 C4 C3 121.56(13) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.69(15) . . ?
C53 C52 H52 119.7 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.48(13) . . ?
C42 C43 H43 119.8 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.84(15) . . ?
C55 C56 H56 119.6 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.03(15) . . ?
C54 C55 H55 120.0 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.68(13) . . ?
C43 C42 H42 120.2 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.79(14) . . ?
C53 C54 H54 120.1 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.39(16) . . ?
C54 C53 H53 119.8 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 P1 C39 C44 101.04(11) . . . . ?
Co1 P1 C39 C40 -72.82(11) . . . . ?
Co1 P1 C45 C46 140.91(10) . . . . ?
Co1 P1 C45 C50 -42.44(11) . . . . ?
Co1 P1 C51 C52 143.08(10) . . . . ?
Co1 P1 C51 C56 -36.89(12) . . . . ?
Co1 C13 C12 N3 -4.01(14) . . . . ?
Co1 C13 C12 C11 179.79(10) . . . . ?
Co1 C13 C8 N2 6.22(14) . . . . ?
Co1 C13 C8 C9 -178.12(10) . . . . ?
P1 Co1 C1 N1 87.73(14) . . . . ?
P1 Co1 C1 N2 -84.31(9) . . . . ?
P1 Co1 C13 C12 -95.28(10) . . . . ?
P1 Co1 C13 C8 85.36(10) . . . . ?
P1 Co1 C20 N3 85.02(9) . . . . ?
P1 Co1 C20 N4 -83.80(14) . . . . ?
P1 C39 C44 C43 -173.82(10) . . . . ?
P1 C39 C40 C41 174.03(11) . . . . ?
P1 C45 C46 C47 176.61(11) . . . . ?
P1 C45 C50 C49 -177.12(10) . . . . ?
P1 C51 C52 C53 -178.37(11) . . . . ?
P1 C51 C56 C55 178.39(11) . . . . ?
N5 Co1 P1 C39 145.86(6) . . . . ?
N5 Co1 P1 C45 26.64(6) . . . . ?
N5 Co1 P1 C51 -96.42(6) . . . . ?
N5 Co1 C1 N1 -19.87(15) . . . . ?
N5 Co1 C1 N2 168.08(9) . . . . ?
N5 Co1 C13 C12 88.05(17) . . . . ?
N5 Co1 C13 C8 -91.31(17) . . . . ?
N5 Co1 C20 N3 -166.12(9) . . . . ?
N5 Co1 C20 N4 25.06(15) . . . . ?
N1 C30 C35 C36 -0.17(19) . . . . ?
N1 C30 C35 C34 -178.14(11) . . . . ?
N1 C30 C31 C32 175.78(12) . . . . ?
N1 C30 C31 C37 -4.21(19) . . . . ?
N1 C2 C3 C4 -179.33(13) . . . . ?
N3 C14 C19 N4 1.67(14) . . . . ?
N3 C14 C19 C18 179.75(12) . . . . ?
N3 C14 C15 C16 -177.12(14) . . . . ?
N4 C19 C18 C17 175.43(14) . . . . ?
N4 C21 C26 C25 -174.89(12) . . . . ?
N4 C21 C26 C28 3.83(19) . . . . ?
N2 C7 C2 N1 -1.13(14) . . . . ?
N2 C7 C2 C3 179.01(12) . . . . ?
N2 C7 C6 C5 -179.14(14) . . . . ?
C1 Co1 P1 C39 46.74(6) . . . . ?
C1 Co1 P1 C45 -72.48(6) . . . . ?
C1 Co1 P1 C51 164.46(6) . . . . ?
C1 Co1 C13 C12 170.15(11) . . . . ?
C1 Co1 C13 C8 -9.21(10) . . . . ?
C1 Co1 C20 N3 -46.07(16) . . . . ?
C1 Co1 C20 N4 145.11(13) . . . . ?
C1 N1 C30 C35 -112.43(15) . . . . ?
C1 N1 C30 C31 71.93(17) . . . . ?
C1 N1 C2 C7 0.73(15) . . . . ?
C1 N1 C2 C3 -179.43(14) . . . . ?
C1 N2 C7 C2 1.19(14) . . . . ?
C1 N2 C7 C6 -178.47(14) . . . . ?
C1 N2 C8 C13 2.49(15) . . . . ?
C1 N2 C8 C9 -172.76(13) . . . . ?
C30 N1 C1 Co1 19.7(2) . . . . ?
C30 N1 C1 N2 -167.68(11) . . . . ?
C30 N1 C2 C7 169.11(11) . . . . ?
C30 N1 C2 C3 -11.1(2) . . . . ?
C30 C35 C34 C33 3.4(2) . . . . ?
C13 Co1 P1 C39 -32.83(6) . . . . ?
C13 Co1 P1 C45 -152.05(6) . . . . ?
C13 Co1 P1 C51 84.89(6) . . . . ?
C13 Co1 C1 N1 -177.80(15) . . . . ?
C13 Co1 C1 N2 10.15(9) . . . . ?
C13 Co1 C20 N3 -8.12(9) . . . . ?
C13 Co1 C20 N4 -176.94(15) . . . . ?
C14 N3 C20 Co1 -168.58(9) . . . . ?
C14 N3 C20 N4 3.85(14) . . . . ?
C14 N3 C12 C13 173.26(13) . . . . ?
C14 N3 C12 C11 -10.9(2) . . . . ?
C14 C19 C18 C17 -2.2(2) . . . . ?
C35 C30 C31 C32 0.2(2) . . . . ?
C35 C30 C31 C37 -179.77(13) . . . . ?
C39 P1 C45 C46 17.12(13) . . . . ?
C39 P1 C45 C50 -166.23(10) . . . . ?
C39 P1 C51 C52 -93.43(12) . . . . ?
C39 P1 C51 C56 86.60(11) . . . . ?
C39 C44 C43 C42 0.3(2) . . . . ?
C39 C40 C41 C42 -0.4(2) . . . . ?
C7 N2 C1 Co1 173.95(9) . . . . ?
C7 N2 C1 N1 -0.74(14) . . . . ?
C7 N2 C8 C13 177.60(13) . . . . ?
C7 N2 C8 C9 2.4(2) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C20 Co1 P1 C39 -112.96(6) . . . . ?
C20 Co1 P1 C45 127.82(6) . . . . ?
C20 Co1 P1 C51 4.76(6) . . . . ?
C20 Co1 C1 N1 -139.84(14) . . . . ?
C20 Co1 C1 N2 48.11(16) . . . . ?
C20 Co1 C13 C12 6.82(10) . . . . ?
C20 Co1 C13 C8 -172.54(11) . . . . ?
C20 N3 C14 C19 -3.51(14) . . . . ?
C20 N3 C14 C15 173.37(14) . . . . ?
C20 N3 C12 C13 -2.82(15) . . . . ?
C20 N3 C12 C11 173.05(13) . . . . ?
C20 N4 C19 C14 0.68(14) . . . . ?
C20 N4 C19 C18 -177.18(14) . . . . ?
C20 N4 C21 C22 111.88(15) . . . . ?
C20 N4 C21 C26 -73.09(17) . . . . ?
C19 N4 C20 Co1 167.05(11) . . . . ?
C19 N4 C20 N3 -2.70(14) . . . . ?
C19 N4 C21 C22 -79.90(16) . . . . ?
C19 N4 C21 C26 95.13(15) . . . . ?
C19 C14 C15 C16 -0.6(2) . . . . ?
C19 C18 C17 C16 0.3(2) . . . . ?
C22 C21 C26 C25 0.0(2) . . . . ?
C22 C21 C26 C28 178.72(13) . . . . ?
C45 P1 C39 C44 -131.39(11) . . . . ?
C45 P1 C39 C40 54.75(12) . . . . ?
C45 P1 C51 C52 11.88(12) . . . . ?
C45 P1 C51 C56 -168.08(11) . . . . ?
C45 C46 C47 C48 0.3(2) . . . . ?
C21 N4 C20 Co1 -23.7(2) . . . . ?
C21 N4 C20 N3 166.53(12) . . . . ?
C21 N4 C19 C14 -169.15(11) . . . . ?
C21 N4 C19 C18 13.0(2) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
C21 C26 C25 C24 1.5(2) . . . . ?
C51 P1 C39 C44 -28.72(12) . . . . ?
C51 P1 C39 C40 157.42(11) . . . . ?
C51 P1 C45 C46 -85.75(12) . . . . ?
C51 P1 C45 C50 90.91(11) . . . . ?
C51 C52 C53 C54 -0.4(2) . . . . ?
C51 C56 C55 C54 0.4(2) . . . . ?
C26 C25 C24 C23 -1.8(2) . . . . ?
C26 C25 C24 C29 176.01(14) . . . . ?
C48 C49 C50 C45 0.3(2) . . . . ?
C11 C10 C9 C8 -0.1(2) . . . . ?
C46 C45 C50 C49 -0.26(19) . . . . ?
C10 C11 C12 N3 -176.55(12) . . . . ?
C10 C11 C12 C13 -1.2(2) . . . . ?
C10 C9 C8 N2 172.66(13) . . . . ?
C10 C9 C8 C13 -2.05(19) . . . . ?
C44 C39 C40 C41 -0.1(2) . . . . ?
C44 C43 C42 C41 -0.8(2) . . . . ?
C40 C39 C44 C43 0.13(19) . . . . ?
C40 C41 C42 C43 0.9(2) . . . . ?
C32 C33 C34 C35 -1.8(2) . . . . ?
C31 C30 C35 C36 175.34(12) . . . . ?
C31 C30 C35 C34 -2.64(19) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C31 C32 C33 C38 -179.06(14) . . . . ?
C33 C32 C31 C30 1.6(2) . . . . ?
C33 C32 C31 C37 -178.44(14) . . . . ?
C12 N3 C14 C19 -179.62(13) . . . . ?
C12 N3 C14 C15 -2.7(3) . . . . ?
C12 N3 C20 Co1 8.39(14) . . . . ?
C12 N3 C20 N4 -179.18(10) . . . . ?
C12 C13 C8 N2 -173.16(11) . . . . ?
C12 C13 C8 C9 2.50(19) . . . . ?
C12 C11 C10 C9 1.7(2) . . . . ?
C8 N2 C1 Co1 -9.85(14) . . . . ?
C8 N2 C1 N1 175.46(10) . . . . ?
C8 N2 C7 C2 -173.97(13) . . . . ?
C8 N2 C7 C6 6.4(2) . . . . ?
C8 C13 C12 N3 175.36(11) . . . . ?
C8 C13 C12 C11 -0.83(19) . . . . ?
C36 C35 C34 C33 -174.59(13) . . . . ?
C17 C16 C15 C14 -1.2(2) . . . . ?
C49 C48 C47 C46 -0.3(2) . . . . ?
C50 C45 C46 C47 0.0(2) . . . . ?
C25 C24 C23 C22 0.7(2) . . . . ?
C2 N1 C1 Co1 -172.68(11) . . . . ?
C2 N1 C1 N2 -0.01(14) . . . . ?
C2 N1 C30 C35 81.09(16) . . . . ?
C2 N1 C30 C31 -94.55(15) . . . . ?
C2 C7 C6 C5 1.2(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C27 C22 C21 N4 -5.5(2) . . . . ?
C27 C22 C21 C26 179.65(13) . . . . ?
C27 C22 C23 C24 179.99(14) . . . . ?
C47 C48 C49 C50 0.0(2) . . . . ?
C15 C14 C19 N4 -175.69(12) . . . . ?
C15 C14 C19 C18 2.4(2) . . . . ?
C15 C16 C17 C18 1.4(2) . . . . ?
C23 C22 C21 N4 173.80(12) . . . . ?
C23 C22 C21 C26 -1.0(2) . . . . ?
C6 C7 C2 N1 178.58(12) . . . . ?
C6 C7 C2 C3 -1.3(2) . . . . ?
C6 C5 C4 C3 -0.3(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C52 C51 C56 C55 -1.6(2) . . . . ?
C56 C51 C52 C53 1.6(2) . . . . ?
C56 C55 C54 C53 0.8(2) . . . . ?
C28 C26 C25 C24 -177.27(14) . . . . ?
C55 C54 C53 C52 -0.8(2) . . . . ?
C38 C33 C34 C35 176.47(13) . . . . ?
C29 C24 C23 C22 -177.08(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cm69jsaq
_database_code_depnum_ccdc_archive 'CCDC 1439907'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-01-28
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) 
;

_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         'C43 H38 Cl Co N5, 3(C4 H8 O)'
_chemical_formula_sum            'C51 H54 Cl Co N5 O2'
_chemical_formula_structural     ?
_chemical_formula_weight         863.07
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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'
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
;
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.4441(18)
_cell_length_b                   20.502(3)
_cell_length_c                   16.521(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.680(8)
_cell_angle_gamma                90.00
_cell_volume                     4836.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5465
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.2456
_exptl_absorpt_correction_T_min  0.0936
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'

_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1819
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.163
_exptl_crystal_id                cm69jsaq2

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-1 -1 -1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Six 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SADABS v2014/2 (Bruker, 2014). 
No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.2096
_diffrn_reflns_av_unetI/netI     0.1296
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8946

_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.43
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  cm69jsaq2
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

_diffrn_standards_number         ?
_reflns_number_gt                5705
_reflns_number_total             8946
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'

_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_computing_structure_refinement  
; 
SHELX-2014-6 (Sheldrick, 2014) 
Olex2 1.2.6 (Dolomanov et. al., 2009) 
;
_computing_molecular_graphics    
; 
PUT ORTEP and POV Ray Reference here 
;
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     410
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      0.896
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1499
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick,2014).  Systematic 
conditions suggested the unambiguous space group. The space group 
choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F².  The final difference Fourier map 
had no significant features.  The final analysis of variance between 
observed and calculated structure factors showed little 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 O2A-C50A = O2A-C49A = O2-C50 = O2-C49 
 2.32 with sigma of 0.04 
 C51A-C49A = C48-C50 = C51-C49 = C48A-C50A 
 2.46 with sigma of 0.04 
 C37A-C33 \\sim C37-C33 
 with sigma of 0.01 
 O2-C51 \\sim O2-C48 
 with sigma of 0.02 
 C51-C50 \\sim C49-C48 
 with sigma of 0.02 
 O2A-C51A \\sim O2A-C48A 
 with sigma of 0.02 
 O1-C44 \\sim O1-C47 \\sim O1A-C44A \\sim O1A-C47A 
 with sigma of 0.01 
 C44-C45 \\sim C44A-C45A \\sim C46-C47 \\sim C46-C47A 
 with sigma of 0.01 
 C45-C46 \\sim C45A-C46A 
 with sigma of 0.01 
 C51A-C50A \\sim C49A-C48A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
C37 \\sim C37A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 
0.02 
O2 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim O2A \\sim C48A \\sim C49A 
\\sim C50A \\sim C51A: within 1.7A with sigma of 0.01 and sigma for terminal 
atoms of 0.02 
C45 \\sim C46 \\sim C44 \\sim C47 \\sim O1 \\sim C45A \\sim C46A \\sim C44A 
\\sim C47A \\sim O1A: within 1.7A with sigma of 0.01 and sigma for terminal 
atoms of 0.02 
Uanis(O2) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) 
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(O2A) \\sim Ueq, Uanis(C48A) \\sim Ueq, 
Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma 
of 0.1 and sigma for terminal atoms of 0.2 
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C47) 
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, 
Uanis(C44A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma 
of 0.01 and sigma for terminal atoms of 0.02 
4. Others 
 Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1) 
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1) 
 Sof(O2A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)= 
 Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=1-FVAR(2) 
 Sof(O2)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)= 
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(2) 
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C44A)= 
 Sof(H44C)=Sof(H44D)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(O1A)=1-FVAR(3) 
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C44)=Sof(H44A)= 
 Sof(H44B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(O1)=FVAR(3) 
5.a Secondary CH2 refined with riding coordinates: 
 C45(H45A,H45B), C46(H46A,H46B), C44(H44A,H44B), C47(H47A,H47B), C45A(H45C, 
 H45D), C46A(H46C,H46D), C44A(H44C,H44D), C47A(H47C,H47D), C48(H48A,H48B), 
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C48A(H48C,H48D), C49A(H49C, 
 H49D), C50A(H50C,H50D), C51A(H51C,H51D) 
5.b Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15), 
 C16(H16), C17(H17), C18(H18), C23(H23), C25(H25), C32(H32), C34(H34), 
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43) 
5.c Idealised Me refined as rotating group: 
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B, 
 H36C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.42262(3) 0.160293(19) 0.36754(3) 0.02087(14) Uani 1 d . . . .
Cl1 Cl 0.40875(6) 0.18458(4) 0.51079(5) 0.0299(2) Uani 1 d . . . .
N1 N 0.63994(17) 0.14126(12) 0.40260(17) 0.0209(6) Uani 1 d . . . .
N2 N 0.55054(17) 0.05571(11) 0.40277(17) 0.0204(6) Uani 1 d . . . .
N3 N 0.24099(17) 0.10581(12) 0.34124(17) 0.0234(6) Uani 1 d . . . .
N4 N 0.21732(18) 0.21028(12) 0.32929(17) 0.0240(6) Uani 1 d . . . .
N5 N 0.45726(18) 0.25102(12) 0.33689(18) 0.0240(6) Uani 1 d . . . .
C1 C 0.5473(2) 0.12219(15) 0.3906(2) 0.0228(7) Uani 1 d . . . .
C2 C 0.6985(2) 0.08647(15) 0.4231(2) 0.0227(7) Uani 1 d . . . .
C3 C 0.7941(2) 0.08285(16) 0.4406(2) 0.0279(8) Uani 1 d . . . .
H3 H 0.8327 0.1203 0.4395 0.034 Uiso 1 calc . . R .
C4 C 0.8319(2) 0.02124(17) 0.4603(2) 0.0320(9) Uani 1 d . . . .
H4 H 0.8978 0.0164 0.4735 0.038 Uiso 1 calc . . R .
C5 C 0.7749(2) -0.03299(16) 0.4608(2) 0.0281(8) Uani 1 d . . . .
H5 H 0.8028 -0.0743 0.4745 0.034 Uiso 1 calc . . R .
C6 C 0.6783(2) -0.02881(15) 0.4420(2) 0.0246(8) Uani 1 d . . . .
H6 H 0.6395 -0.0662 0.4422 0.030 Uiso 1 calc . . R .
C7 C 0.6411(2) 0.03225(15) 0.4229(2) 0.0216(7) Uani 1 d . . . .
C8 C 0.4617(2) 0.02425(14) 0.3894(2) 0.0202(7) Uani 1 d . . . .
C9 C 0.4424(2) -0.04093(15) 0.3926(2) 0.0234(8) Uani 1 d . . . .
H9 H 0.4907 -0.0722 0.4068 0.028 Uiso 1 calc . . R .
C10 C 0.3479(2) -0.05969(15) 0.3741(2) 0.0262(8) Uani 1 d . . . .
H10 H 0.3326 -0.1047 0.3750 0.031 Uiso 1 calc . . R .
C11 C 0.2760(2) -0.01445(15) 0.3545(2) 0.0245(8) Uani 1 d . . . .
H11 H 0.2125 -0.0278 0.3409 0.029 Uiso 1 calc . . R .
C12 C 0.3012(2) 0.05077(15) 0.3556(2) 0.0226(7) Uani 1 d . . . .
C13 C 0.3920(2) 0.07169(15) 0.3708(2) 0.0211(7) Uani 1 d . . . .
C14 C 0.1446(2) 0.11432(17) 0.3331(2) 0.0280(8) Uani 1 d . . . .
C15 C 0.0709(2) 0.07085(18) 0.3341(2) 0.0318(9) Uani 1 d . . . .
H15 H 0.0807 0.0252 0.3408 0.038 Uiso 1 calc . . R .
C16 C -0.0184(2) 0.09829(19) 0.3249(2) 0.0400(10) Uani 1 d . . . .
H16 H -0.0710 0.0704 0.3245 0.048 Uiso 1 calc . . R .
C17 C -0.0327(2) 0.1642(2) 0.3162(3) 0.0437(11) Uani 1 d . . . .
H17 H -0.0949 0.1806 0.3100 0.052 Uiso 1 calc . . R .
C18 C 0.0409(2) 0.20787(19) 0.3163(2) 0.0368(9) Uani 1 d . . . .
H18 H 0.0311 0.2536 0.3105 0.044 Uiso 1 calc . . R .
C19 C 0.1294(2) 0.18047(16) 0.3253(2) 0.0276(8) Uani 1 d . . . .
C20 C 0.2880(2) 0.16477(14) 0.3411(2) 0.0216(7) Uani 1 d . . . .
C21 C 0.2289(2) 0.27871(15) 0.3179(2) 0.0222(7) Uani 1 d . . . .
C22 C 0.2179(2) 0.32047(16) 0.3819(2) 0.0302(8) Uani 1 d . . . .
C23 C 0.2268(3) 0.38762(17) 0.3683(2) 0.0361(9) Uani 1 d . . . .
H23 H 0.2179 0.4174 0.4104 0.043 Uiso 1 calc . . R .
C24 C 0.2481(3) 0.41135(17) 0.2952(3) 0.0367(9) Uani 1 d . . . .
C25 C 0.2583(3) 0.36795(18) 0.2335(2) 0.0359(9) Uani 1 d . . . .
H25 H 0.2729 0.3843 0.1831 0.043 Uiso 1 calc . . R .
C26 C 0.2479(2) 0.30059(16) 0.2426(2) 0.0276(8) Uani 1 d . . . .
C27 C 0.1983(3) 0.29600(19) 0.4632(2) 0.0407(10) Uani 1 d . . . .
H27A H 0.1362 0.2758 0.4564 0.061 Uiso 1 calc . . GR .
H27B H 0.2003 0.3326 0.5016 0.061 Uiso 1 calc . . GR .
H27C H 0.2458 0.2637 0.4846 0.061 Uiso 1 calc . . GR .
C28 C 0.2612(4) 0.48367(19) 0.2832(3) 0.0590(13) Uani 1 d . . . .
H28A H 0.2283 0.5080 0.3212 0.088 Uiso 1 calc . . GR .
H28B H 0.2356 0.4956 0.2268 0.088 Uiso 1 calc . . GR .
H28C H 0.3281 0.4943 0.2937 0.088 Uiso 1 calc . . GR .
C29 C 0.2546(3) 0.25517(19) 0.1735(2) 0.0378(9) Uani 1 d . . . .
H29A H 0.2979 0.2196 0.1924 0.057 Uiso 1 calc . . GR .
H29B H 0.2777 0.2788 0.1291 0.057 Uiso 1 calc . . GR .
H29C H 0.1925 0.2371 0.1536 0.057 Uiso 1 calc . . GR .
C30 C 0.6764(2) 0.20411(15) 0.3888(2) 0.0247(8) Uani 1 d C . . .
C31 C 0.6842(2) 0.25070(16) 0.4508(2) 0.0299(8) Uani 1 d . . . .
C32 C 0.7246(3) 0.31011(17) 0.4348(3) 0.0388(10) Uani 1 d C . . .
H32 H 0.7297 0.3432 0.4755 0.047 Uiso 1 calc . . R .
C33 C 0.7576(3) 0.32284(17) 0.3623(3) 0.0422(11) Uani 1 d . . D .
C34 C 0.7481(2) 0.27509(17) 0.3025(3) 0.0370(10) Uani 1 d C . . .
H34 H 0.7697 0.2837 0.2520 0.044 Uiso 1 calc . . R .
C35 C 0.7079(2) 0.21500(16) 0.3140(2) 0.0280(8) Uani 1 d . . . .
C36 C 0.6499(3) 0.2388(2) 0.5299(3) 0.0470(11) Uani 1 d . . . .
H36A H 0.5872 0.2195 0.5195 0.070 Uiso 1 calc . . GR .
H36B H 0.6474 0.2802 0.5592 0.070 Uiso 1 calc . . GR .
H36C H 0.6927 0.2088 0.5633 0.070 Uiso 1 calc . . GR .
C38 C 0.6988(3) 0.16424(18) 0.2482(2) 0.0390(9) Uani 1 d C . . .
H38A H 0.7351 0.1256 0.2682 0.058 Uiso 1 calc . . GR .
H38B H 0.7225 0.1816 0.2001 0.058 Uiso 1 calc . . GR .
H38C H 0.6327 0.1522 0.2333 0.058 Uiso 1 calc . . GR .
C39 C 0.4570(2) 0.30303(15) 0.3847(2) 0.0297(8) Uani 1 d . . . .
H39 H 0.4404 0.2976 0.4378 0.036 Uiso 1 calc . . R .
C40 C 0.4800(3) 0.36489(17) 0.3605(3) 0.0400(10) Uani 1 d . . . .
H40 H 0.4786 0.4012 0.3961 0.048 Uiso 1 calc . . R .
C41 C 0.5051(3) 0.37282(18) 0.2835(3) 0.0418(10) Uani 1 d . . . .
H41 H 0.5227 0.4145 0.2657 0.050 Uiso 1 calc . . R .
C42 C 0.5041(3) 0.31918(18) 0.2332(3) 0.0390(10) Uani 1 d . . . .
H42 H 0.5190 0.3234 0.1794 0.047 Uiso 1 calc . . R .
C43 C 0.4812(2) 0.25971(16) 0.2622(2) 0.0310(9) Uani 1 d . . . .
H43 H 0.4824 0.2227 0.2277 0.037 Uiso 1 calc . . R .
C45 C -0.0653(4) 0.5374(3) 0.3822(4) 0.0663(17) Uani 0.903(6) d A 1 D U
H45A H -0.0987 0.5242 0.4277 0.080 Uiso 0.903(6) calc A 1 R .
H45B H -0.1078 0.5317 0.3298 0.080 Uiso 0.903(6) calc A 1 R .
C46 C -0.0326(4) 0.6073(3) 0.3925(4) 0.0701(16) Uani 0.903(6) d A 1 D U
H46A H -0.0499 0.6320 0.3409 0.084 Uiso 0.903(6) calc A 1 R .
H46B H -0.0608 0.6290 0.4364 0.084 Uiso 0.903(6) calc A 1 R .
C44 C 0.0224(4) 0.4979(3) 0.3829(5) 0.0755(18) Uani 0.903(6) d A 1 D U
H44A H 0.0163 0.4550 0.4092 0.091 Uiso 0.903(6) calc A 1 R .
H44B H 0.0352 0.4906 0.3264 0.091 Uiso 0.903(6) calc A 1 R .
C47 C 0.0718(4) 0.6033(3) 0.4148(5) 0.090(2) Uani 0.903(6) d A 1 D U
H47A H 0.1025 0.6208 0.3697 0.108 Uiso 0.903(6) calc A 1 R .
H47B H 0.0927 0.6295 0.4647 0.108 Uiso 0.903(6) calc A 1 R .
O1 O 0.0968(3) 0.5358(2) 0.4294(3) 0.0856(14) Uani 0.903(6) d A 1 D U
C45A C -0.042(4) 0.530(3) 0.407(4) 0.073(3) Uani 0.097(6) d A 2 D U
H45C H -0.0511 0.4932 0.4439 0.087 Uiso 0.097(6) calc A 2 R .
H45D H -0.0955 0.5307 0.3623 0.087 Uiso 0.097(6) calc A 2 R .
C46A C -0.040(4) 0.593(3) 0.455(4) 0.074(3) Uani 0.097(6) d A 2 D U
H46C H -0.0788 0.6276 0.4245 0.089 Uiso 0.097(6) calc A 2 R .
H46D H -0.0579 0.5871 0.5098 0.089 Uiso 0.097(6) calc A 2 R .
C44A C 0.046(4) 0.518(3) 0.371(5) 0.077(3) Uani 0.097(6) d A 2 D U
H44C H 0.0798 0.4789 0.3955 0.092 Uiso 0.097(6) calc A 2 R .
H44D H 0.0326 0.5127 0.3110 0.092 Uiso 0.097(6) calc A 2 R .
C47A C 0.052(2) 0.603(3) 0.457(2) 0.080(3) Uani 0.097(6) d A 2 D U
H47C H 0.0837 0.5853 0.5096 0.096 Uiso 0.097(6) calc A 2 R .
H47D H 0.0623 0.6506 0.4584 0.096 Uiso 0.097(6) calc A 2 R .
O1A O 0.100(3) 0.577(3) 0.393(3) 0.084(3) Uani 0.097(6) d A 2 D U
O2 O 0.9736(11) -0.1425(7) 0.4193(10) 0.109(3) Uani 0.433(9) d B 1 D U
C48 C 1.0261(14) -0.2154(9) 0.4468(13) 0.097(3) Uani 0.433(9) d B 1 D U
H48A H 1.0624 -0.2142 0.5025 0.116 Uiso 0.433(9) calc B 1 R .
H48B H 0.9805 -0.2518 0.4424 0.116 Uiso 0.433(9) calc B 1 R .
C49 C 1.0825(12) -0.2182(9) 0.3875(11) 0.103(3) Uani 0.433(9) d B 1 D U
H49A H 1.0781 -0.2628 0.3642 0.124 Uiso 0.433(9) calc B 1 R .
H49B H 1.1480 -0.2120 0.4143 0.124 Uiso 0.433(9) calc B 1 R .
C50 C 1.0641(13) -0.1708(10) 0.3179(12) 0.105(3) Uani 0.433(9) d B 1 D U
H50A H 1.1235 -0.1486 0.3118 0.125 Uiso 0.433(9) calc B 1 R .
H50B H 1.0435 -0.1955 0.2668 0.125 Uiso 0.433(9) calc B 1 R .
C51 C 1.0014(13) -0.1268(9) 0.3261(13) 0.107(3) Uani 0.433(9) d B 1 D U
H51A H 0.9460 -0.1313 0.2832 0.129 Uiso 0.433(9) calc B 1 R .
H51B H 1.0274 -0.0823 0.3236 0.129 Uiso 0.433(9) calc B 1 R .
C37 C 0.796(2) 0.3921(8) 0.3532(19) 0.056(6) Uani 0.57(5) d C 1 D U
H37A H 0.7590 0.4135 0.3058 0.084 Uiso 0.57(5) calc C 1 GR .
H37B H 0.8614 0.3896 0.3453 0.084 Uiso 0.57(5) calc C 1 GR .
H37C H 0.7907 0.4173 0.4027 0.084 Uiso 0.57(5) calc C 1 GR .
C37A C 0.811(3) 0.3836(12) 0.340(2) 0.051(7) Uani 0.43(5) d C 2 D U
H37D H 0.7692 0.4215 0.3359 0.077 Uiso 0.43(5) calc C 2 GR .
H37E H 0.8328 0.3765 0.2874 0.077 Uiso 0.43(5) calc C 2 GR .
H37F H 0.8648 0.3914 0.3826 0.077 Uiso 0.43(5) calc C 2 GR .
O2A O 1.0994(7) -0.1761(5) 0.3612(7) 0.118(3) Uani 0.567(9) d B 2 D U
C48A C 1.0597(8) -0.1136(6) 0.3406(9) 0.104(3) Uani 0.567(9) d B 2 D U
H48C H 1.1050 -0.0793 0.3623 0.125 Uiso 0.567(9) calc B 2 R .
H48D H 1.0471 -0.1090 0.2803 0.125 Uiso 0.567(9) calc B 2 R .
C49A C 0.9813(7) -0.1055(6) 0.3708(9) 0.091(3) Uani 0.567(9) d B 2 D U
H49C H 0.9274 -0.1088 0.3262 0.109 Uiso 0.567(9) calc B 2 R .
H49D H 0.9805 -0.0615 0.3954 0.109 Uiso 0.567(9) calc B 2 R .
C50A C 0.9712(13) -0.1607(7) 0.4405(12) 0.096(3) Uani 0.567(9) d B 2 D U
H50C H 0.9901 -0.1442 0.4968 0.115 Uiso 0.567(9) calc B 2 R .
H50D H 0.9075 -0.1797 0.4347 0.115 Uiso 0.567(9) calc B 2 R .
C51A C 1.0354(12) -0.2030(8) 0.4166(11) 0.104(3) Uani 0.567(9) d B 2 D U
H51C H 1.0010 -0.2404 0.3886 0.125 Uiso 0.567(9) calc B 2 R .
H51D H 1.0745 -0.2201 0.4665 0.125 Uiso 0.567(9) calc B 2 R .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.4561(10) . ?
Co1 N5 2.011(3) . ?
Co1 C1 1.948(3) . ?
Co1 C13 1.872(3) . ?
Co1 C20 1.930(3) . ?
N1 C1 1.379(4) . ?
N1 C2 1.416(4) . ?
N1 C30 1.423(4) . ?
N2 C1 1.378(4) . ?
N2 C7 1.386(4) . ?
N2 C8 1.424(4) . ?
N3 C12 1.422(4) . ?
N3 C14 1.390(4) . ?
N3 C20 1.386(4) . ?
N4 C19 1.402(4) . ?
N4 C20 1.375(4) . ?
N4 C21 1.429(4) . ?
N5 C39 1.328(4) . ?
N5 C43 1.343(5) . ?
C2 C3 1.370(4) . ?
C2 C7 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
C8 C9 1.368(4) . ?
C8 C13 1.400(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 C13 1.367(4) . ?
C14 C15 1.390(5) . ?
C14 C19 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(5) . ?
C21 C22 1.389(5) . ?
C21 C26 1.389(5) . ?
C22 C23 1.404(5) . ?
C22 C27 1.499(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 C25 1.378(5) . ?
C24 C28 1.512(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(5) . ?
C26 C29 1.487(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.393(5) . ?
C30 C35 1.397(5) . ?
C31 C32 1.393(5) . ?
C31 C36 1.485(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(6) . ?
C33 C34 1.383(6) . ?
C33 C37 1.538(8) . ?
C33 C37A 1.538(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C35 C38 1.497(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(5) . ?
C43 H43 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.510(8) . ?
C45 C44 1.502(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.500(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O1 1.449(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 O1 1.441(7) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.512(12) . ?
C45A C44A 1.501(10) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.34(7) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A O1A 1.448(10) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A O1A 1.449(10) . ?
O2 C48 1.70(2) . ?
O2 C51 1.680(19) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.367(18) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.50(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.300(19) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
O2A C48A 1.423(13) . ?
O2A C51A 1.502(14) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.315(14) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.636(18) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.369(18) . ?
C51A H51C 0.9900 . ?
C51A H51D 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
N5 Co1 Cl1 96.58(9) . . ?
C1 Co1 Cl1 95.78(10) . . ?
C1 Co1 N5 99.33(12) . . ?
C13 Co1 Cl1 96.60(10) . . ?
C13 Co1 N5 166.81(13) . . ?
C13 Co1 C1 79.68(13) . . ?
C13 Co1 C20 79.53(13) . . ?
C20 Co1 Cl1 89.00(10) . . ?
C20 Co1 N5 100.35(12) . . ?
C20 Co1 C1 159.07(13) . . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 C30 127.4(3) . . ?
C2 N1 C30 122.3(2) . . ?
C1 N2 C7 112.8(3) . . ?
C1 N2 C8 114.6(2) . . ?
C7 N2 C8 132.5(2) . . ?
C14 N3 C12 133.9(3) . . ?
C20 N3 C12 113.9(2) . . ?
C20 N3 C14 112.0(3) . . ?
C19 N4 C21 123.1(3) . . ?
C20 N4 C19 111.0(3) . . ?
C20 N4 C21 125.9(3) . . ?
C39 N5 Co1 124.7(2) . . ?
C39 N5 C43 117.7(3) . . ?
C43 N5 Co1 117.6(2) . . ?
N1 C1 Co1 139.7(2) . . ?
N2 C1 Co1 115.8(2) . . ?
N2 C1 N1 104.4(3) . . ?
C3 C2 N1 129.8(3) . . ?
C3 C2 C7 122.7(3) . . ?
C7 C2 N1 107.4(3) . . ?
C2 C3 H3 121.8 . . ?
C2 C3 C4 116.4(3) . . ?
C4 C3 H3 121.8 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(3) . . ?
C7 C6 H6 121.6 . . ?
N2 C7 C2 105.4(3) . . ?
C6 C7 N2 133.7(3) . . ?
C6 C7 C2 121.0(3) . . ?
C9 C8 N2 128.4(3) . . ?
C9 C8 C13 122.9(3) . . ?
C13 C8 N2 108.7(2) . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.1(3) . . ?
C10 C9 H9 121.5 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 121.5 . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 H11 121.5 . . ?
C11 C12 N3 127.7(3) . . ?
C13 C12 N3 109.1(3) . . ?
C13 C12 C11 123.2(3) . . ?
C8 C13 Co1 121.0(2) . . ?
C12 C13 Co1 121.6(2) . . ?
C12 C13 C8 117.4(3) . . ?
N3 C14 C15 132.6(3) . . ?
C19 C14 N3 106.0(3) . . ?
C19 C14 C15 121.4(3) . . ?
C14 C15 H15 122.0 . . ?
C14 C15 C16 115.9(3) . . ?
C16 C15 H15 122.0 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 H18 122.2 . . ?
C19 C18 C17 115.6(3) . . ?
C19 C18 H18 122.2 . . ?
C14 C19 N4 107.1(3) . . ?
C14 C19 C18 122.8(3) . . ?
C18 C19 N4 130.1(3) . . ?
N3 C20 Co1 115.8(2) . . ?
N4 C20 Co1 139.9(2) . . ?
N4 C20 N3 103.8(3) . . ?
C22 C21 N4 118.4(3) . . ?
C22 C21 C26 123.0(3) . . ?
C26 C21 N4 118.6(3) . . ?
C21 C22 C23 117.3(3) . . ?
C21 C22 C27 122.3(3) . . ?
C23 C22 C27 120.4(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 C28 120.7(4) . . ?
C25 C24 C28 120.4(4) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 117.0(3) . . ?
C21 C26 C29 122.0(3) . . ?
C25 C26 C29 121.0(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N1 119.5(3) . . ?
C31 C30 C35 122.7(3) . . ?
C35 C30 N1 117.7(3) . . ?
C30 C31 C32 116.7(4) . . ?
C30 C31 C36 122.3(3) . . ?
C32 C31 C36 121.0(3) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.7(4) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 C37 115.8(13) . . ?
C32 C33 C37A 127.7(16) . . ?
C34 C33 C37 125.6(13) . . ?
C34 C33 C37A 113.7(16) . . ?
C37 C33 C37A 14(3) . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 121.9(4) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C38 121.8(3) . . ?
C34 C35 C30 117.5(3) . . ?
C34 C35 C38 120.7(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39 118.6 . . ?
N5 C39 C40 122.7(4) . . ?
C40 C39 H39 118.6 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(4) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.6 . . ?
C42 C41 C40 118.7(3) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.8(4) . . ?
C43 C42 H42 120.6 . . ?
N5 C43 C42 123.3(3) . . ?
N5 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C44 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
C44 C45 C46 105.2(5) . . ?
C45 C46 H46A 110.7 . . ?
C45 C46 H46B 110.7 . . ?
H46A C46 H46B 108.8 . . ?
C47 C46 C45 105.2(5) . . ?
C47 C46 H46A 110.7 . . ?
C47 C46 H46B 110.7 . . ?
C45 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O1 C44 C45 105.7(5) . . ?
O1 C44 H44A 110.6 . . ?
O1 C44 H44B 110.6 . . ?
C46 C47 H47A 110.1 . . ?
C46 C47 H47B 110.1 . . ?
H47A C47 H47B 108.4 . . ?
O1 C47 C46 108.0(5) . . ?
O1 C47 H47A 110.1 . . ?
O1 C47 H47B 110.1 . . ?
C47 O1 C44 106.3(5) . . ?
H45C C45A H45D 107.7 . . ?
C46A C45A H45C 108.9 . . ?
C46A C45A H45D 108.9 . . ?
C44A C45A H45C 108.9 . . ?
C44A C45A H45D 108.9 . . ?
C44A C45A C46A 113(5) . . ?
C45A C46A H46C 112.8 . . ?
C45A C46A H46D 112.8 . . ?
H46C C46A H46D 110.3 . . ?
C47A C46A C45A 95(5) . . ?
C47A C46A H46C 112.8 . . ?
C47A C46A H46D 112.8 . . ?
C45A C44A H44C 111.2 . . ?
C45A C44A H44D 111.2 . . ?
H44C C44A H44D 109.2 . . ?
O1A C44A C45A 103(5) . . ?
O1A C44A H44C 111.2 . . ?
O1A C44A H44D 111.2 . . ?
C46A C47A H47C 107.2 . . ?
C46A C47A H47D 107.2 . . ?
C46A C47A O1A 120(4) . . ?
H47C C47A H47D 106.8 . . ?
O1A C47A H47C 107.2 . . ?
O1A C47A H47D 107.2 . . ?
C44A O1A C47A 101(5) . . ?
C51 O2 C48 104.7(12) . . ?
O2 C48 H48A 112.2 . . ?
O2 C48 H48B 112.2 . . ?
H48A C48 H48B 109.8 . . ?
C49 C48 O2 97.8(12) . . ?
C49 C48 H48A 112.2 . . ?
C49 C48 H48B 112.2 . . ?
C48 C49 H49A 107.9 . . ?
C48 C49 H49B 107.9 . . ?
C48 C49 C50 117.7(14) . . ?
H49A C49 H49B 107.2 . . ?
C50 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
C49 C50 H50A 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.6(15) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
O2 C51 H51A 111.1 . . ?
O2 C51 H51B 111.1 . . ?
C50 C51 O2 103.2(13) . . ?
C50 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
C33 C37A H37D 109.5 . . ?
C33 C37A H37E 109.5 . . ?
C33 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C48A O2A C51A 102.3(10) . . ?
O2A C48A H48C 109.4 . . ?
O2A C48A H48D 109.4 . . ?
H48C C48A H48D 108.0 . . ?
C49A C48A O2A 111.2(10) . . ?
C49A C48A H48C 109.4 . . ?
C49A C48A H48D 109.4 . . ?
C48A C49A H49C 109.5 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A C50A 110.7(11) . . ?
H49C C49A H49D 108.1 . . ?
C50A C49A H49C 109.5 . . ?
C50A C49A H49D 109.5 . . ?
C49A C50A H50C 112.6 . . ?
C49A C50A H50D 112.6 . . ?
H50C C50A H50D 110.1 . . ?
C51A C50A C49A 95.7(11) . . ?
C51A C50A H50C 112.6 . . ?
C51A C50A H50D 112.6 . . ?
O2A C51A H51C 108.1 . . ?
O2A C51A H51D 108.1 . . ?
C50A C51A O2A 116.6(12) . . ?
C50A C51A H51C 108.1 . . ?
C50A C51A H51D 108.1 . . ?
H51C C51A H51D 107.3 . . ?

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
Co1 N5 C39 C40 -178.9(3) . . . . ?
Co1 N5 C43 C42 178.4(3) . . . . ?
Cl1 Co1 N5 C39 -7.2(3) . . . . ?
Cl1 Co1 N5 C43 173.7(2) . . . . ?
Cl1 Co1 C1 N1 -85.1(4) . . . . ?
Cl1 Co1 C1 N2 91.4(2) . . . . ?
Cl1 Co1 C13 C8 -92.1(3) . . . . ?
Cl1 Co1 C13 C12 87.6(3) . . . . ?
Cl1 Co1 C20 N3 -94.6(2) . . . . ?
Cl1 Co1 C20 N4 76.1(4) . . . . ?
N1 C2 C3 C4 178.9(3) . . . . ?
N1 C2 C7 N2 -0.2(4) . . . . ?
N1 C2 C7 C6 -179.1(3) . . . . ?
N1 C30 C31 C32 177.0(3) . . . . ?
N1 C30 C31 C36 -4.0(5) . . . . ?
N1 C30 C35 C34 -176.6(3) . . . . ?
N1 C30 C35 C38 3.6(5) . . . . ?
N2 C8 C9 C10 -178.0(3) . . . . ?
N2 C8 C13 Co1 -0.5(4) . . . . ?
N2 C8 C13 C12 179.8(3) . . . . ?
N3 C12 C13 Co1 -1.9(4) . . . . ?
N3 C12 C13 C8 177.8(3) . . . . ?
N3 C14 C15 C16 179.2(4) . . . . ?
N3 C14 C19 N4 -0.3(4) . . . . ?
N3 C14 C19 C18 -179.7(3) . . . . ?
N4 C21 C22 C23 -178.0(3) . . . . ?
N4 C21 C22 C27 2.6(5) . . . . ?
N4 C21 C26 C25 179.6(3) . . . . ?
N4 C21 C26 C29 1.2(5) . . . . ?
N5 Co1 C1 N1 12.6(4) . . . . ?
N5 Co1 C1 N2 -171.0(2) . . . . ?
N5 Co1 C13 C8 89.5(6) . . . . ?
N5 Co1 C13 C12 -90.9(6) . . . . ?
N5 Co1 C20 N3 168.9(2) . . . . ?
N5 Co1 C20 N4 -20.4(4) . . . . ?
N5 C39 C40 C41 -0.6(6) . . . . ?
C1 Co1 N5 C39 -104.2(3) . . . . ?
C1 Co1 N5 C43 76.7(3) . . . . ?
C1 Co1 C13 C8 2.6(3) . . . . ?
C1 Co1 C13 C12 -177.7(3) . . . . ?
C1 Co1 C20 N3 9.1(6) . . . . ?
C1 Co1 C20 N4 179.8(3) . . . . ?
C1 N1 C2 C3 -179.5(4) . . . . ?
C1 N1 C2 C7 0.6(4) . . . . ?
C1 N1 C30 C31 87.5(4) . . . . ?
C1 N1 C30 C35 -96.0(4) . . . . ?
C1 N2 C7 C2 -0.4(4) . . . . ?
C1 N2 C7 C6 178.4(4) . . . . ?
C1 N2 C8 C9 176.6(3) . . . . ?
C1 N2 C8 C13 -3.2(4) . . . . ?
C2 N1 C1 Co1 175.9(3) . . . . ?
C2 N1 C1 N2 -0.8(4) . . . . ?
C2 N1 C30 C31 -99.8(4) . . . . ?
C2 N1 C30 C35 76.7(4) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C7 N2 180.0(3) . . . . ?
C3 C2 C7 C6 1.0(5) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 N2 -178.8(3) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C7 N2 C1 Co1 -176.9(2) . . . . ?
C7 N2 C1 N1 0.7(4) . . . . ?
C7 N2 C8 C9 -0.6(6) . . . . ?
C7 N2 C8 C13 179.7(3) . . . . ?
C7 C2 C3 C4 -1.3(5) . . . . ?
C8 N2 C1 Co1 5.4(4) . . . . ?
C8 N2 C1 N1 -177.0(3) . . . . ?
C8 N2 C7 C2 176.8(3) . . . . ?
C8 N2 C7 C6 -4.4(6) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C8 C13 Co1 179.8(3) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 N3 -177.3(3) . . . . ?
C10 C11 C12 C13 3.4(5) . . . . ?
C11 C12 C13 Co1 177.5(3) . . . . ?
C11 C12 C13 C8 -2.8(5) . . . . ?
C12 N3 C14 C15 -2.0(7) . . . . ?
C12 N3 C14 C19 176.0(3) . . . . ?
C12 N3 C20 Co1 -4.1(4) . . . . ?
C12 N3 C20 N4 -177.9(3) . . . . ?
C13 Co1 N5 C39 171.2(5) . . . . ?
C13 Co1 N5 C43 -7.9(7) . . . . ?
C13 Co1 C1 N1 179.2(4) . . . . ?
C13 Co1 C1 N2 -4.3(2) . . . . ?
C13 Co1 C20 N3 2.3(2) . . . . ?
C13 Co1 C20 N4 173.0(4) . . . . ?
C13 C8 C9 C10 1.7(5) . . . . ?
C14 N3 C12 C11 10.0(6) . . . . ?
C14 N3 C12 C13 -170.6(3) . . . . ?
C14 N3 C20 Co1 171.5(2) . . . . ?
C14 N3 C20 N4 -2.3(4) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C14 C19 N4 178.0(3) . . . . ?
C15 C14 C19 C18 -1.4(6) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C17 C18 C19 N4 -178.7(4) . . . . ?
C17 C18 C19 C14 0.5(6) . . . . ?
C19 N4 C20 Co1 -169.2(3) . . . . ?
C19 N4 C20 N3 2.1(4) . . . . ?
C19 N4 C21 C22 77.3(4) . . . . ?
C19 N4 C21 C26 -100.8(4) . . . . ?
C19 C14 C15 C16 1.4(6) . . . . ?
C20 Co1 N5 C39 83.0(3) . . . . ?
C20 Co1 N5 C43 -96.2(3) . . . . ?
C20 Co1 C1 N1 172.5(3) . . . . ?
C20 Co1 C1 N2 -11.1(6) . . . . ?
C20 Co1 C13 C8 -179.8(3) . . . . ?
C20 Co1 C13 C12 -0.2(3) . . . . ?
C20 N3 C12 C11 -175.7(3) . . . . ?
C20 N3 C12 C13 3.7(4) . . . . ?
C20 N3 C14 C15 -176.3(4) . . . . ?
C20 N3 C14 C19 1.7(4) . . . . ?
C20 N4 C19 C14 -1.2(4) . . . . ?
C20 N4 C19 C18 178.1(4) . . . . ?
C20 N4 C21 C22 -106.2(4) . . . . ?
C20 N4 C21 C26 75.6(4) . . . . ?
C21 N4 C19 C14 175.7(3) . . . . ?
C21 N4 C19 C18 -5.0(6) . . . . ?
C21 N4 C20 Co1 13.9(6) . . . . ?
C21 N4 C20 N3 -174.7(3) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C22 C21 C26 C25 1.6(5) . . . . ?
C22 C21 C26 C29 -176.8(3) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C24 C28 -177.5(4) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C21 -1.5(5) . . . . ?
C24 C25 C26 C29 176.9(3) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C26 C21 C22 C27 -179.4(3) . . . . ?
C27 C22 C23 C24 177.7(3) . . . . ?
C28 C24 C25 C26 179.2(4) . . . . ?
C30 N1 C1 Co1 -10.6(6) . . . . ?
C30 N1 C1 N2 172.7(3) . . . . ?
C30 N1 C2 C3 6.6(6) . . . . ?
C30 N1 C2 C7 -173.2(3) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
C31 C30 C35 C34 -0.2(5) . . . . ?
C31 C30 C35 C38 -180.0(3) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C31 C32 C33 C37 177.1(13) . . . . ?
C31 C32 C33 C37A -174(2) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C30 0.3(5) . . . . ?
C33 C34 C35 C38 -179.9(3) . . . . ?
C35 C30 C31 C32 0.6(5) . . . . ?
C35 C30 C31 C36 179.6(3) . . . . ?
C36 C31 C32 C33 179.7(4) . . . . ?
C39 N5 C43 C42 -0.8(5) . . . . ?
C39 C40 C41 C42 1.5(6) . . . . ?
C40 C41 C42 C43 -2.1(6) . . . . ?
C41 C42 C43 N5 1.7(6) . . . . ?
C43 N5 C39 C40 0.2(5) . . . . ?
C45 C46 C47 O1 -8.5(8) . . . . ?
C45 C44 O1 C47 -31.9(7) . . . . ?
C46 C45 C44 O1 26.1(7) . . . . ?
C46 C47 O1 C44 25.2(8) . . . . ?
C44 C45 C46 C47 -10.7(8) . . . . ?
C45A C46A C47A O1A 27(8) . . . . ?
C45A C44A O1A C47A 17(7) . . . . ?
C46A C45A C44A O1A -3(9) . . . . ?
C46A C47A O1A C44A -32(8) . . . . ?
C44A C45A C46A C47A -13(8) . . . . ?
O2 C48 C49 C50 -12(2) . . . . ?
C48 O2 C51 C50 -10(2) . . . . ?
C48 C49 C50 C51 7(3) . . . . ?
C49 C50 C51 O2 3(2) . . . . ?
C51 O2 C48 C49 13(2) . . . . ?
C37 C33 C34 C35 -176.1(14) . . . . ?
C37A C33 C34 C35 175.3(17) . . . . ?
O2A C48A C49A C50A 15(2) . . . . ?
C48A O2A C51A C50A -9(2) . . . . ?
C48A C49A C50A C51A -18(2) . . . . ?
C49A C50A C51A O2A 16(2) . . . . ?
C51A O2A C48A C49A -5.0(18) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 329.1 90.6 ?
2 0.500 0.500 0.500 329.1 90.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cd06h
_database_code_depnum_ccdc_archive 'CCDC 1439908'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-09-19
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) 
;


_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H48 Co N6'
_chemical_formula_structural     ?
_chemical_formula_weight         755.84
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'Intnt. 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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9123(19)
_cell_length_b                   13.358(2)
_cell_length_c                   15.720(3)
_cell_angle_alpha                65.272(7)
_cell_angle_beta                 78.937(8)
_cell_angle_gamma                69.194(8)
_cell_volume                     1943.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.4
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.98885
_exptl_absorpt_correction_T_min  0.93421
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/SADABS V2014/4 (Bruker, 2014)'

_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.029
_exptl_crystal_id                cd06h

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 2 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Nine 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SADABS v2014/2 (Bruker, 2014). 
No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7133

_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_wavelength_id  cd06h
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

_diffrn_standards_number         ?
_reflns_number_gt                5598
_reflns_number_total             7133
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'


_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  
; 
SHELX-2014-6 (Sheldrick, 2014) 
Olex2 1.2.6 (Dolomanov et. al., 2009) 
;
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0308P)²+2.2662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1176
_refine_ls_abs_structure_details ?
_refine_special_details          
; 
 
Structure was phased by the structure expansion method (Sheldrick,2014). 
Systematic conditions suggested the unambiguous space group. The space 
group choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F².  The final difference Fourier map 
had no significant features.  The final analysis of variance between 
observed and calculated structure factors showed little 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Uiso/Uaniso restraints and constraints 
C45 \\sim C46 \\sim C47 \\sim C45A \\sim C46A \\sim C47A: within 1.7A with 
sigma of 0.01 and sigma for terminal atoms of 0.02 
3. Same fragment restrains 
{C45, C46, C47} sigma for 1-2: 0.02, 1-3: 0.04 
as 
{C45A, C46A, C47A} 
4. Others 
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=1-FVAR(1) 
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=FVAR(1) 
5.a Ternary CH refined with riding coordinates: 
 C27(H27), C30(H30), C39(H39), C42(H42) 
5.b Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15), 
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C35(H35), 
 C36(H36), C37(H37), C45(H45), C46(H46), C47(H47), C45A(H45A), C46A(H46A), 
 C47A(H47A) 
5.c Idealised Me refined as rotating group: 
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B, 
 H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), 
 C44(H44A,H44B,H44C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.73498(4) 0.69765(3) 0.60093(3) 0.01180(12) Uani 1 d . . . .
N1 N 0.7706(2) 0.81472(19) 0.38695(15) 0.0113(5) Uani 1 d . . . .
N2 N 0.6224(2) 0.72751(19) 0.44083(15) 0.0117(5) Uani 1 d . . . .
N3 N 0.6213(2) 0.55304(19) 0.75871(15) 0.0121(5) Uani 1 d . . . .
N4 N 0.7621(2) 0.58862(19) 0.81433(15) 0.0125(5) Uani 1 d . . . .
N5 N 0.8625(2) 0.7537(2) 0.60146(15) 0.0146(5) Uani 1 d . . . .
N6 N 0.9426(3) 0.7863(2) 0.60244(16) 0.0236(6) Uani 1 d . . . .
C1 C 0.7172(2) 0.7537(2) 0.46902(18) 0.0110(6) Uani 1 d . . . .
C2 C 0.7146(3) 0.8276(2) 0.30908(18) 0.0128(6) Uani 1 d . . . .
C3 C 0.7389(3) 0.8820(2) 0.21413(19) 0.0149(6) Uani 1 d . . . .
H3 H 0.8036 0.9207 0.1909 0.018 Uiso 1 calc . . R .
C4 C 0.6647(3) 0.8777(2) 0.1539(2) 0.0203(7) Uani 1 d . . . .
H4 H 0.6790 0.9141 0.0881 0.024 Uiso 1 calc . . R .
C5 C 0.5700(3) 0.8213(3) 0.1880(2) 0.0215(7) Uani 1 d . . . .
H5 H 0.5212 0.8199 0.1447 0.026 Uiso 1 calc . . R .
C6 C 0.5445(3) 0.7669(2) 0.2831(2) 0.0179(6) Uani 1 d . . . .
H6 H 0.4795 0.7284 0.3059 0.021 Uiso 1 calc . . R .
C7 C 0.6185(3) 0.7710(2) 0.34420(18) 0.0125(6) Uani 1 d . . . .
C8 C 0.5537(3) 0.6602(2) 0.51719(19) 0.0137(6) Uani 1 d . . . .
C9 C 0.4519(3) 0.6236(3) 0.5149(2) 0.0192(6) Uani 1 d . . . .
H9 H 0.4166 0.6432 0.4573 0.023 Uiso 1 calc . . R .
C10 C 0.4023(3) 0.5569(3) 0.5999(2) 0.0215(7) Uani 1 d . . . .
H10 H 0.3317 0.5309 0.5999 0.026 Uiso 1 calc . . R .
C11 C 0.4538(3) 0.5271(3) 0.6852(2) 0.0193(6) Uani 1 d . . . .
H11 H 0.4205 0.4805 0.7427 0.023 Uiso 1 calc . . R .
C12 C 0.5546(3) 0.5678(2) 0.68281(19) 0.0134(6) Uani 1 d . . . .
C13 C 0.6053(3) 0.6365(2) 0.60021(19) 0.0141(6) Uani 1 d . . . .
C14 C 0.6233(3) 0.4846(2) 0.85336(19) 0.0149(6) Uani 1 d . . . .
C15 C 0.5606(3) 0.4036(3) 0.9117(2) 0.0210(7) Uani 1 d . . . .
H15 H 0.4997 0.3862 0.8885 0.025 Uiso 1 calc . . R .
C16 C 0.5909(3) 0.3490(3) 1.0056(2) 0.0229(7) Uani 1 d . . . .
H16 H 0.5501 0.2929 1.0470 0.027 Uiso 1 calc . . R .
C17 C 0.6794(3) 0.3743(3) 1.0406(2) 0.0231(7) Uani 1 d . . . .
H17 H 0.6965 0.3358 1.1054 0.028 Uiso 1 calc . . R .
C18 C 0.7429(3) 0.4541(2) 0.98308(19) 0.0190(6) Uani 1 d . . . .
H18 H 0.8042 0.4710 1.0064 0.023 Uiso 1 calc . . R .
C19 C 0.7123(3) 0.5080(2) 0.88977(18) 0.0143(6) Uani 1 d . . . .
C20 C 0.7098(3) 0.6162(2) 0.73160(19) 0.0128(6) Uani 1 d . . . .
C21 C 0.8702(3) 0.8660(2) 0.38123(18) 0.0122(6) Uani 1 d . . . .
C22 C 0.8276(3) 0.9777(2) 0.38202(18) 0.0139(6) Uani 1 d . . . .
C23 C 0.9243(3) 1.0227(2) 0.38295(19) 0.0186(6) Uani 1 d . . . .
H23 H 0.8994 1.0978 0.3843 0.022 Uiso 1 calc . . R .
C24 C 1.0551(3) 0.9605(3) 0.3819(2) 0.0200(7) Uani 1 d . . . .
H24 H 1.1193 0.9923 0.3839 0.024 Uiso 1 calc . . R .
C25 C 1.0941(3) 0.8521(3) 0.3779(2) 0.0193(6) Uani 1 d . . . .
H25 H 1.1850 0.8111 0.3754 0.023 Uiso 1 calc . . R .
C26 C 1.0014(3) 0.8022(2) 0.37757(18) 0.0143(6) Uani 1 d . . . .
C27 C 0.6834(3) 1.0469(2) 0.38268(19) 0.0165(6) Uani 1 d . . . .
H27 H 0.6318 1.0001 0.3794 0.020 Uiso 1 calc . . R .
C28 C 0.6404(3) 1.0679(3) 0.4736(2) 0.0294(8) Uani 1 d . . . .
H28A H 0.6587 0.9934 0.5271 0.044 Uiso 1 calc . . GR .
H28B H 0.5461 1.1091 0.4739 0.044 Uiso 1 calc . . GR .
H28C H 0.6888 1.1147 0.4781 0.044 Uiso 1 calc . . GR .
C29 C 0.6533(3) 1.1613(3) 0.2975(2) 0.0229(7) Uani 1 d . . . .
H29A H 0.7022 1.2092 0.2994 0.034 Uiso 1 calc . . GR .
H29B H 0.5590 1.2024 0.2985 0.034 Uiso 1 calc . . GR .
H29C H 0.6794 1.1456 0.2400 0.034 Uiso 1 calc . . GR .
C30 C 1.0446(3) 0.6821(2) 0.3749(2) 0.0178(6) Uani 1 d . . . .
H30 H 0.9638 0.6634 0.3745 0.021 Uiso 1 calc . . R .
C31 C 1.1176(3) 0.5902(3) 0.4617(2) 0.0316(8) Uani 1 d . . . .
H31A H 1.1957 0.6081 0.4653 0.047 Uiso 1 calc . . GR .
H31B H 1.1441 0.5140 0.4578 0.047 Uiso 1 calc . . GR .
H31C H 1.0599 0.5895 0.5179 0.047 Uiso 1 calc . . GR .
C32 C 1.1273(4) 0.6786(3) 0.2861(2) 0.0343(8) Uani 1 d . . . .
H32A H 1.0768 0.7352 0.2313 0.051 Uiso 1 calc . . GR .
H32B H 1.1516 0.6008 0.2856 0.051 Uiso 1 calc . . GR .
H32C H 1.2070 0.6975 0.2842 0.051 Uiso 1 calc . . GR .
C33 C 0.8528(3) 0.6399(2) 0.82230(18) 0.0132(6) Uani 1 d . . . .
C34 C 0.8033(3) 0.7505(2) 0.82488(18) 0.0147(6) Uani 1 d . . . .
C35 C 0.8952(3) 0.8027(2) 0.82276(19) 0.0171(6) Uani 1 d . . . .
H35 H 0.8655 0.8784 0.8234 0.021 Uiso 1 calc . . R .
C36 C 1.0275(3) 0.7465(3) 0.81977(19) 0.0183(6) Uani 1 d . . . .
H36 H 1.0882 0.7846 0.8162 0.022 Uiso 1 calc . . R .
C37 C 1.0729(3) 0.6347(2) 0.82195(18) 0.0160(6) Uani 1 d . . . .
H37 H 1.1647 0.5959 0.8217 0.019 Uiso 1 calc . . R .
C38 C 0.9858(3) 0.5782(2) 0.82455(18) 0.0143(6) Uani 1 d . . . .
C39 C 0.6585(3) 0.8139(2) 0.82898(19) 0.0161(6) Uani 1 d . . . .
H39 H 0.6099 0.7601 0.8351 0.019 Uiso 1 calc . . R .
C40 C 0.6193(3) 0.8466(3) 0.9153(2) 0.0244(7) Uani 1 d . . . .
H40A H 0.6458 0.7768 0.9720 0.037 Uiso 1 calc . . GR .
H40B H 0.5239 0.8822 0.9189 0.037 Uiso 1 calc . . GR .
H40C H 0.6630 0.9018 0.9100 0.037 Uiso 1 calc . . GR .
C41 C 0.6180(3) 0.9207(3) 0.7390(2) 0.0244(7) Uani 1 d . . . .
H41A H 0.6666 0.9738 0.7300 0.037 Uiso 1 calc . . GR .
H41B H 0.5236 0.9598 0.7438 0.037 Uiso 1 calc . . GR .
H41C H 0.6377 0.8969 0.6855 0.037 Uiso 1 calc . . GR .
C42 C 1.0373(3) 0.4556(2) 0.82772(19) 0.0164(6) Uani 1 d . . . .
H42 H 0.9600 0.4279 0.8366 0.020 Uiso 1 calc . . R .
C43 C 1.1238(3) 0.3744(3) 0.9106(2) 0.0280(7) Uani 1 d . . . .
H43A H 1.2036 0.3961 0.9015 0.042 Uiso 1 calc . . GR .
H43B H 1.1476 0.2945 0.9149 0.042 Uiso 1 calc . . GR .
H43C H 1.0757 0.3803 0.9686 0.042 Uiso 1 calc . . GR .
C44 C 1.1099(3) 0.4514(3) 0.7359(2) 0.0249(7) Uani 1 d . . . .
H44A H 1.0502 0.4996 0.6845 0.037 Uiso 1 calc . . GR .
H44B H 1.1418 0.3713 0.7398 0.037 Uiso 1 calc . . GR .
H44C H 1.1845 0.4808 0.7242 0.037 Uiso 1 calc . . GR .
C45 C 0.943(2) 1.0788(17) 0.0391(17) 0.054(4) Uani 0.32(2) d . 1 D U
H45 H 0.9122 1.1388 0.0627 0.065 Uiso 0.32(2) calc . 1 R .
C46 C 1.044(2) 0.9822(15) 0.0817(15) 0.054(3) Uani 0.32(2) d . 1 D U
H46 H 1.0653 0.9656 0.1429 0.065 Uiso 0.32(2) calc . 1 R .
C47 C 1.114(4) 0.909(3) 0.036(3) 0.054(4) Uani 0.32(2) d . 1 D U
H47 H 1.1963 0.8526 0.0561 0.065 Uiso 0.32(2) calc . 1 R .
C45A C 0.9934(13) 1.0879(7) 0.0264(7) 0.053(2) Uani 0.68(2) d . 2 D U
H45A H 0.9866 1.1478 0.0464 0.064 Uiso 0.68(2) calc . 2 R .
C46A C 1.0945(13) 0.9864(8) 0.0538(7) 0.058(2) Uani 0.68(2) d . 2 D U
H46A H 1.1623 0.9767 0.0892 0.070 Uiso 0.68(2) calc . 2 R .
C47A C 1.0962(17) 0.8978(13) 0.0288(14) 0.054(3) Uani 0.68(2) d . 2 D U
H47A H 1.1625 0.8252 0.0514 0.065 Uiso 0.68(2) calc . 2 R .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.802(2) . ?
Co1 C1 1.911(3) . ?
Co1 C13 1.872(3) . ?
Co1 C20 1.899(3) . ?
N1 C1 1.356(3) . ?
N1 C2 1.392(3) . ?
N1 C21 1.448(3) . ?
N2 C1 1.396(3) . ?
N2 C7 1.384(3) . ?
N2 C8 1.429(3) . ?
N3 C12 1.423(3) . ?
N3 C14 1.382(3) . ?
N3 C20 1.396(3) . ?
N4 C19 1.400(3) . ?
N4 C20 1.373(3) . ?
N4 C33 1.438(3) . ?
N5 N6 1.111(3) . ?
C2 C3 1.380(4) . ?
C2 C7 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C8 C9 1.375(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 C13 1.386(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.396(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C21 C22 1.400(4) . ?
C21 C26 1.386(4) . ?
C22 C23 1.393(4) . ?
C22 C27 1.516(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(4) . ?
C26 C30 1.520(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.525(4) . ?
C27 C29 1.529(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.525(4) . ?
C30 C32 1.519(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(4) . ?
C33 C38 1.391(4) . ?
C34 C35 1.399(4) . ?
C34 C39 1.508(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C38 C42 1.513(4) . ?
C39 H39 1.0000 . ?
C39 C40 1.534(4) . ?
C39 C41 1.528(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.525(4) . ?
C42 C44 1.520(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.367(15) . ?
C45 C47 1.36(4) 2_775 ?
C46 H46 0.9500 . ?
C46 C47 1.383(18) . ?
C47 C45 1.36(4) 2_775 ?
C47 H47 0.9500 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.369(9) . ?
C45A C47A 1.342(19) 2_775 ?
C46A H46A 0.9500 . ?
C46A C47A 1.387(12) . ?
C47A C45A 1.342(19) 2_775 ?
C47A H47A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 C1 100.21(10) . . ?
N5 Co1 C13 178.73(12) . . ?
N5 Co1 C20 100.14(11) . . ?
C13 Co1 C1 79.76(11) . . ?
C13 Co1 C20 79.84(12) . . ?
C20 Co1 C1 159.54(11) . . ?
C1 N1 C2 112.6(2) . . ?
C1 N1 C21 123.6(2) . . ?
C2 N1 C21 123.8(2) . . ?
C1 N2 C8 113.6(2) . . ?
C7 N2 C1 112.0(2) . . ?
C7 N2 C8 134.4(2) . . ?
C14 N3 C12 134.0(2) . . ?
C14 N3 C20 112.2(2) . . ?
C20 N3 C12 113.6(2) . . ?
C19 N4 C33 124.6(2) . . ?
C20 N4 C19 111.6(2) . . ?
C20 N4 C33 123.8(2) . . ?
N6 N5 Co1 178.8(3) . . ?
N1 C1 Co1 139.7(2) . . ?
N1 C1 N2 103.6(2) . . ?
N2 C1 Co1 116.73(18) . . ?
N1 C2 C7 106.2(2) . . ?
C3 C2 N1 131.9(3) . . ?
C3 C2 C7 122.0(2) . . ?
C2 C3 H3 121.4 . . ?
C2 C3 C4 117.1(3) . . ?
C4 C3 H3 121.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 121.5 . . ?
C5 C6 C7 117.1(3) . . ?
C7 C6 H6 121.5 . . ?
N2 C7 C2 105.6(2) . . ?
N2 C7 C6 133.8(3) . . ?
C6 C7 C2 120.5(2) . . ?
C9 C8 N2 128.8(3) . . ?
C9 C8 C13 122.8(3) . . ?
C13 C8 N2 108.4(2) . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.9(3) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 N3 129.0(2) . . ?
C11 C12 C13 122.7(3) . . ?
C13 C12 N3 108.3(2) . . ?
C8 C13 Co1 121.4(2) . . ?
C12 C13 Co1 121.3(2) . . ?
C12 C13 C8 117.2(3) . . ?
N3 C14 C15 134.0(3) . . ?
N3 C14 C19 105.9(2) . . ?
C15 C14 C19 120.0(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 121.8 . . ?
C17 C18 C19 116.4(3) . . ?
C19 C18 H18 121.8 . . ?
C14 C19 N4 106.6(2) . . ?
C18 C19 N4 130.2(3) . . ?
C18 C19 C14 123.2(3) . . ?
N3 C20 Co1 116.74(18) . . ?
N4 C20 Co1 139.4(2) . . ?
N4 C20 N3 103.6(2) . . ?
C22 C21 N1 117.5(2) . . ?
C26 C21 N1 119.0(2) . . ?
C26 C21 C22 123.5(2) . . ?
C21 C22 C27 122.2(2) . . ?
C23 C22 C21 116.8(3) . . ?
C23 C22 C27 121.0(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 117.2(2) . . ?
C21 C26 C30 122.2(2) . . ?
C25 C26 C30 120.6(2) . . ?
C22 C27 H27 107.8 . . ?
C22 C27 C28 110.9(2) . . ?
C22 C27 C29 111.4(2) . . ?
C28 C27 H27 107.8 . . ?
C28 C27 C29 110.9(2) . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 107.6 . . ?
C26 C30 C31 111.5(2) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 C26 111.3(2) . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C31 110.8(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 118.4(2) . . ?
C38 C33 N4 118.3(2) . . ?
C38 C33 C34 123.3(2) . . ?
C33 C34 C35 116.8(3) . . ?
C33 C34 C39 123.1(2) . . ?
C35 C34 C39 120.1(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 117.2(3) . . ?
C33 C38 C42 122.6(2) . . ?
C37 C38 C42 120.1(3) . . ?
C34 C39 H39 107.7 . . ?
C34 C39 C40 111.2(2) . . ?
C34 C39 C41 111.4(2) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C41 C39 C40 111.0(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.7 . . ?
C38 C42 C43 111.4(2) . . ?
C38 C42 C44 111.2(2) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 111.1(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45 119.0 . . ?
C47 C45 H45 119.0 2_775 . ?
C47 C45 C46 122(2) 2_775 . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120(2) . . ?
C47 C46 H46 119.9 . . ?
C45 C47 C46 116(3) 2_775 . ?
C45 C47 H47 122.1 2_775 . ?
C46 C47 H47 122.1 . . ?
C46A C45A H45A 120.3 . . ?
C47A C45A H45A 120.3 2_775 . ?
C47A C45A C46A 119.5(9) 2_775 . ?
C45A C46A H46A 120.7 . . ?
C45A C46A C47A 118.7(10) . . ?
C47A C46A H46A 120.7 . . ?
C45A C47A C46A 121.7(12) 2_775 . ?
C45A C47A H47A 119.1 2_775 . ?
C46A C47A H47A 119.1 . . ?

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
N1 C2 C3 C4 179.4(3) . . . . ?
N1 C2 C7 N2 -0.1(3) . . . . ?
N1 C2 C7 C6 -179.2(2) . . . . ?
N1 C21 C22 C23 175.7(2) . . . . ?
N1 C21 C22 C27 -3.7(4) . . . . ?
N1 C21 C26 C25 -176.2(2) . . . . ?
N1 C21 C26 C30 2.8(4) . . . . ?
N2 C8 C9 C10 179.1(3) . . . . ?
N2 C8 C13 Co1 3.9(3) . . . . ?
N2 C8 C13 C12 -177.6(2) . . . . ?
N3 C12 C13 Co1 -2.2(3) . . . . ?
N3 C12 C13 C8 179.3(2) . . . . ?
N3 C14 C15 C16 178.4(3) . . . . ?
N3 C14 C19 N4 -1.0(3) . . . . ?
N3 C14 C19 C18 -178.9(3) . . . . ?
N4 C33 C34 C35 -173.5(2) . . . . ?
N4 C33 C34 C39 6.0(4) . . . . ?
N4 C33 C38 C37 173.2(2) . . . . ?
N4 C33 C38 C42 -5.6(4) . . . . ?
N5 Co1 C1 N1 1.4(3) . . . . ?
N5 Co1 C1 N2 -179.13(18) . . . . ?
N5 Co1 C13 C8 -92(5) . . . . ?
N5 Co1 C13 C12 89(5) . . . . ?
N5 Co1 C20 N3 -175.80(19) . . . . ?
N5 Co1 C20 N4 -3.7(3) . . . . ?
C1 Co1 N5 N6 -115(10) . . . . ?
C1 Co1 C13 C8 -3.5(2) . . . . ?
C1 Co1 C13 C12 178.1(2) . . . . ?
C1 Co1 C20 N3 -1.7(4) . . . . ?
C1 Co1 C20 N4 170.3(3) . . . . ?
C1 N1 C2 C3 -179.8(3) . . . . ?
C1 N1 C2 C7 0.2(3) . . . . ?
C1 N1 C21 C22 -87.3(3) . . . . ?
C1 N1 C21 C26 91.1(3) . . . . ?
C1 N2 C7 C2 -0.1(3) . . . . ?
C1 N2 C7 C6 178.9(3) . . . . ?
C1 N2 C8 C9 177.2(3) . . . . ?
C1 N2 C8 C13 -1.8(3) . . . . ?
C2 N1 C1 Co1 179.2(2) . . . . ?
C2 N1 C1 N2 -0.3(3) . . . . ?
C2 N1 C21 C22 89.3(3) . . . . ?
C2 N1 C21 C26 -92.3(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C2 C7 N2 179.9(2) . . . . ?
C3 C2 C7 C6 0.8(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C5 C6 C7 N2 -179.3(3) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C7 N2 C1 Co1 -179.42(17) . . . . ?
C7 N2 C1 N1 0.2(3) . . . . ?
C7 N2 C8 C9 -4.5(5) . . . . ?
C7 N2 C8 C13 176.5(3) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C8 N2 C1 Co1 -0.7(3) . . . . ?
C8 N2 C1 N1 178.9(2) . . . . ?
C8 N2 C7 C2 -178.4(3) . . . . ?
C8 N2 C7 C6 0.6(5) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C8 C13 Co1 -175.2(2) . . . . ?
C9 C8 C13 C12 3.4(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 N3 178.2(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 Co1 176.1(2) . . . . ?
C11 C12 C13 C8 -2.4(4) . . . . ?
C12 N3 C14 C15 -0.2(5) . . . . ?
C12 N3 C14 C19 178.3(3) . . . . ?
C12 N3 C20 Co1 -5.0(3) . . . . ?
C12 N3 C20 N4 -179.6(2) . . . . ?
C13 Co1 N5 N6 -26(14) . . . . ?
C13 Co1 C1 N1 -177.3(3) . . . . ?
C13 Co1 C1 N2 2.16(19) . . . . ?
C13 Co1 C20 N3 2.91(19) . . . . ?
C13 Co1 C20 N4 175.0(3) . . . . ?
C13 C8 C9 C10 -2.1(4) . . . . ?
C14 N3 C12 C11 10.5(5) . . . . ?
C14 N3 C12 C13 -171.4(3) . . . . ?
C14 N3 C20 Co1 171.73(18) . . . . ?
C14 N3 C20 N4 -3.0(3) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C14 C19 N4 177.7(2) . . . . ?
C15 C14 C19 C18 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 N4 -177.6(3) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C19 N4 C20 Co1 -170.5(2) . . . . ?
C19 N4 C20 N3 2.2(3) . . . . ?
C19 N4 C33 C34 -98.6(3) . . . . ?
C19 N4 C33 C38 83.0(3) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C20 Co1 N5 N6 63(10) . . . . ?
C20 Co1 C1 N1 -172.6(3) . . . . ?
C20 Co1 C1 N2 6.8(4) . . . . ?
C20 Co1 C13 C8 178.2(2) . . . . ?
C20 Co1 C13 C12 -0.3(2) . . . . ?
C20 N3 C12 C11 -173.8(3) . . . . ?
C20 N3 C12 C13 4.3(3) . . . . ?
C20 N3 C14 C15 -176.0(3) . . . . ?
C20 N3 C14 C19 2.6(3) . . . . ?
C20 N4 C19 C14 -0.8(3) . . . . ?
C20 N4 C19 C18 176.8(3) . . . . ?
C20 N4 C33 C34 78.9(3) . . . . ?
C20 N4 C33 C38 -99.4(3) . . . . ?
C21 N1 C1 Co1 -3.8(4) . . . . ?
C21 N1 C1 N2 176.7(2) . . . . ?
C21 N1 C2 C3 3.3(4) . . . . ?
C21 N1 C2 C7 -176.7(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C21 C22 C27 C28 115.2(3) . . . . ?
C21 C22 C27 C29 -120.8(3) . . . . ?
C21 C26 C30 C31 -116.3(3) . . . . ?
C21 C26 C30 C32 119.3(3) . . . . ?
C22 C21 C26 C25 2.2(4) . . . . ?
C22 C21 C26 C30 -178.8(2) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C23 C22 C27 C28 -64.3(3) . . . . ?
C23 C22 C27 C29 59.7(3) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C24 C25 C26 C30 -178.9(3) . . . . ?
C25 C26 C30 C31 62.6(3) . . . . ?
C25 C26 C30 C32 -61.7(4) . . . . ?
C26 C21 C22 C23 -2.7(4) . . . . ?
C26 C21 C22 C27 177.9(2) . . . . ?
C27 C22 C23 C24 -179.7(2) . . . . ?
C33 N4 C19 C14 177.0(2) . . . . ?
C33 N4 C19 C18 -5.3(5) . . . . ?
C33 N4 C20 Co1 11.7(4) . . . . ?
C33 N4 C20 N3 -175.6(2) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
C33 C34 C39 C40 122.7(3) . . . . ?
C33 C34 C39 C41 -113.0(3) . . . . ?
C33 C38 C42 C43 -125.3(3) . . . . ?
C33 C38 C42 C44 110.2(3) . . . . ?
C34 C33 C38 C37 -5.1(4) . . . . ?
C34 C33 C38 C42 176.1(2) . . . . ?
C34 C35 C36 C37 -2.2(4) . . . . ?
C35 C34 C39 C40 -57.8(3) . . . . ?
C35 C34 C39 C41 66.5(3) . . . . ?
C35 C36 C37 C38 1.8(4) . . . . ?
C36 C37 C38 C33 1.7(4) . . . . ?
C36 C37 C38 C42 -179.5(2) . . . . ?
C37 C38 C42 C43 55.9(3) . . . . ?
C37 C38 C42 C44 -68.6(3) . . . . ?
C38 C33 C34 C35 4.7(4) . . . . ?
C38 C33 C34 C39 -175.8(2) . . . . ?
C39 C34 C35 C36 179.5(2) . . . . ?
C45 C46 C47 C45 -16(5) . . . 2_775 ?
C47 C45 C46 C47 17(6) 2_775 . . . ?
C45A C46A C47A C45A 5(2) . . . 2_775 ?
C47A C45A C46A C47A -4(2) 2_775 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cm49f
_database_code_depnum_ccdc_archive 'CCDC 1439909'
_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-09-17
_audit_creation_method           
; 
Olex2 1.2 
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998) 
;
_chemical_name_common            ?
_chemical_name_systematic        
; 
? 
;

_chemical_formula_moiety         
; 
C49 H50 Cl Co N5, 3(C4 H8 O) 
;
_chemical_formula_sum            'C49 H50 Cl Co N5'
_chemical_formula_structural     ?
_chemical_formula_weight         803.32
_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_chemical_compound_source        ?

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 'Intnl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'Intnl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'Intnl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'Intnl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'Intnl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.876(3)
_cell_length_b                   15.1289(11)
_cell_length_c                   22.0454(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.969(2)
_cell_angle_gamma                90.00
_cell_volume                     10433.6(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9540
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.69
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/SADABS V2014/4 (Bruker, 2014)'

_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_meas      1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.068
_exptl_crystal_id                cm49f

_exptl_crystal_preparation       
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (-3 2 1) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Six 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SADABS v2014/2 (Bruker, 2014). 
No decay correction was applied. 
;

_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30721

_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.30
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker Kappa.ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength_id  cm49f
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

_diffrn_standards_number         ?
_reflns_number_gt                6003
_reflns_number_total             9540
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'

_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2013)'

_computing_structure_refinement  
;
SHELX-2014-6 (Sheldrick, 2014)
Olex2 1.2.6 (Dolomanov et. al., 2009)
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2014)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9540
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0934P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1709
_refine_ls_abs_structure_details ?

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick,2014). Systematic 
conditions suggested the unambiguous space group. The space group 
choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F².  The final difference Fourier map 
had no significant features.  The final analysis of variance between 
observed and calculated structure factors showed little 
dependence on amplitude and little dependence on resolution. 
;

_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2. Restrained distances 
 C22-C27 \\sim C22-C27A 
 with sigma of 0.02 
 C34-C39 \\sim C34-C39A 
 with sigma of 0.02 
3. Uiso/Uaniso restraints and constraints 
C27 \\sim C28 \\sim C29 \\sim C27A \\sim C28A \\sim C29A: within 1.7A with 
sigma of 0.01 and sigma for terminal atoms of 0.02 
C39 \\sim C40 \\sim C41 \\sim C39A \\sim C40A \\sim C41A: within 1.7A with 
sigma of 0.01 and sigma for terminal atoms of 0.02 
4. Same fragment restrains 
{C27, C28, C29} sigma for 1-2: 0.02, 1-3: 0.04 
as 
{C27A, C28A, C29A} 
{C39, C40, C41} sigma for 1-2: 0.02, 1-3: 0.04 
as 
{C39A, C40A, C41A} 
5. Others 
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)= 
 Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1) 
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)= 
 Sof(H29B)=Sof(H29C)=FVAR(1) 
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)= 
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(2) 
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)= 
 Sof(H41B)=Sof(H41C)=FVAR(2) 
6.a Ternary CH refined with riding coordinates: 
 C27(H27), C27A(H27A), C30(H30), C39(H39), C39A(H39A), C42(H42) 
6.b Aromatic/amide H refined with riding coordinates: 
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C15(H15), 
 C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25), C35(H35), 
 C36(H36), C37(H37), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49) 
6.c Idealised Me refined as rotating group: 
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C28A(H28D,H28E,H28F), C29A(H29D, 
 H29E,H29F), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), 
 C41(H41A,H41B,H41C), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C43(H43A,
 H43B, H43C), C44(H44A,H44B,H44C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.229983(16) 0.41948(3) 0.12451(3) 0.02494(16) Uani 1 d . . . .
Cl1 Cl 0.19950(3) 0.47419(4) 0.00247(4) 0.01519(19) Uani 1 d . . . .
N1 N 0.14447(10) 0.43665(18) 0.12271(16) 0.0272(7) Uani 1 d . . . .
N2 N 0.15600(10) 0.31804(18) 0.08096(16) 0.0264(7) Uani 1 d . . . .
N3 N 0.28837(9) 0.31244(17) 0.11214(15) 0.0249(7) Uani 1 d . . . .
N4 N 0.32407(10) 0.43313(18) 0.16106(16) 0.0263(7) Uani 1 d . . . .
N5 N 0.24180(10) 0.54223(18) 0.16748(16) 0.0286(7) Uani 1 d . . . .
C1 C 0.17385(12) 0.3981(2) 0.11176(18) 0.0253(8) Uani 1 d . . . .
C2 C 0.10892(12) 0.3826(2) 0.0989(2) 0.0310(9) Uani 1 d . . . .
C3 C 0.07110(13) 0.3950(3) 0.0988(2) 0.0409(10) Uani 1 d . . . .
H3 H 0.0662 0.4473 0.1172 0.049 Uiso 1 calc . . R .
C4 C 0.04170(14) 0.3278(3) 0.0710(2) 0.0462(11) Uani 1 d . . . .
H4 H 0.0162 0.3331 0.0714 0.055 Uiso 1 calc . . R .
C5 C 0.04822(14) 0.2519(3) 0.0421(2) 0.0449(11) Uani 1 d . . . .
H5 H 0.0267 0.2076 0.0220 0.054 Uiso 1 calc . . R .
C6 C 0.08576(13) 0.2394(2) 0.0419(2) 0.0356(10) Uani 1 d . . . .
H6 H 0.0902 0.1880 0.0220 0.043 Uiso 1 calc . . R .
C7 C 0.11604(12) 0.3057(2) 0.07219(19) 0.0279(9) Uani 1 d . . . .
C8 C 0.18302(12) 0.2605(2) 0.07054(18) 0.0252(8) Uani 1 d . . . .
C9 C 0.17510(13) 0.1740(2) 0.04502(19) 0.0303(9) Uani 1 d . . . .
H9 H 0.1489 0.1454 0.0309 0.036 Uiso 1 calc . . R .
C10 C 0.20694(13) 0.1314(2) 0.0410(2) 0.0320(9) Uani 1 d . . . .
H10 H 0.2023 0.0724 0.0237 0.038 Uiso 1 calc . . R .
C11 C 0.24600(13) 0.1726(2) 0.06164(19) 0.0291(9) Uani 1 d . . . .
H11 H 0.2676 0.1427 0.0584 0.035 Uiso 1 calc . . R .
C12 C 0.25175(12) 0.2581(2) 0.08675(18) 0.0248(8) Uani 1 d . . . .
C13 C 0.22079(11) 0.3026(2) 0.09181(19) 0.0235(8) Uani 1 d . . . .
C14 C 0.32869(12) 0.2979(2) 0.12270(19) 0.0262(8) Uani 1 d . . . .
C15 C 0.34677(13) 0.2282(2) 0.1075(2) 0.0314(9) Uani 1 d . . . .
H15 H 0.3309 0.1761 0.0851 0.038 Uiso 1 calc . . R .
C16 C 0.38824(14) 0.2368(3) 0.1259(2) 0.0417(11) Uani 1 d . . . .
H16 H 0.4014 0.1897 0.1159 0.050 Uiso 1 calc . . R .
C17 C 0.41228(14) 0.3145(3) 0.1598(2) 0.0469(11) Uani 1 d . . . .
H17 H 0.4413 0.3181 0.1728 0.056 Uiso 1 calc . . R .
C18 C 0.39400(13) 0.3849(3) 0.1739(2) 0.0375(10) Uani 1 d . . . .
H18 H 0.4097 0.4373 0.1962 0.045 Uiso 1 calc . . R .
C19 C 0.35168(13) 0.3754(2) 0.1542(2) 0.0299(9) Uani 1 d . . . .
C20 C 0.28516(12) 0.3958(2) 0.13577(19) 0.0254(8) Uani 1 d . . . .
C21 C 0.14857(12) 0.5218(2) 0.1571(2) 0.0288(9) Uani 1 d A . . .
C22 C 0.14100(13) 0.5988(2) 0.1165(2) 0.0332(9) Uani 1 d . . D .
C23 C 0.14599(14) 0.6788(2) 0.1519(2) 0.0410(11) Uani 1 d A . . .
H23 H 0.1421 0.7328 0.1271 0.049 Uiso 1 calc . . R .
C24 C 0.15629(15) 0.6812(3) 0.2214(2) 0.0472(12) Uani 1 d . . . .
H24 H 0.1595 0.7366 0.2440 0.057 Uiso 1 calc A . R .
C25 C 0.16209(14) 0.6035(2) 0.2593(2) 0.0395(10) Uani 1 d A . . .
H25 H 0.1686 0.6064 0.3071 0.047 Uiso 1 calc . . R .
C26 C 0.15840(13) 0.5217(2) 0.2276(2) 0.0327(9) Uani 1 d . . . .
C27 C 0.1290(13) 0.599(3) 0.0396(9) 0.041(4) Uani 0.32(5) d A 1 D U
H27 H 0.1470 0.5490 0.0400 0.049 Uiso 0.32(5) calc A 1 R .
C28 C 0.0838(11) 0.563(2) -0.012(2) 0.050(5) Uani 0.32(5) d A 1 D U
H28A H 0.0805 0.5054 0.0056 0.076 Uiso 0.32(5) calc A 1 GR .
H28B H 0.0794 0.5550 -0.0595 0.076 Uiso 0.32(5) calc A 1 GR .
H28C H 0.0627 0.6043 -0.0146 0.076 Uiso 0.32(5) calc A 1 GR .
C29 C 0.1383(13) 0.673(3) -0.001(2) 0.074(8) Uani 0.32(5) d A 1 D U
H29A H 0.1287 0.7301 0.0064 0.111 Uiso 0.32(5) calc A 1 GR .
H29B H 0.1229 0.6591 -0.0519 0.111 Uiso 0.32(5) calc A 1 GR .
H29C H 0.1691 0.6752 0.0183 0.111 Uiso 0.32(5) calc A 1 GR .
C27A C 0.1254(7) 0.5937(14) 0.0384(5) 0.044(3) Uani 0.68(5) d A 2 D U
H27A H 0.1383 0.5416 0.0287 0.052 Uiso 0.68(5) calc A 2 R .
C28A C 0.0763(6) 0.5866(16) -0.0050(10) 0.063(4) Uani 0.68(5) d A 2 D U
H28D H 0.0677 0.5320 0.0080 0.095 Uiso 0.68(5) calc A 2 GR .
H28E H 0.0658 0.5856 -0.0562 0.095 Uiso 0.68(5) calc A 2 GR .
H28F H 0.0641 0.6375 0.0055 0.095 Uiso 0.68(5) calc A 2 GR .
C29A C 0.1371(5) 0.6816(10) 0.0142(8) 0.044(3) Uani 0.68(5) d A 2 D U
H29D H 0.1222 0.7315 0.0201 0.065 Uiso 0.68(5) calc A 2 GR .
H29E H 0.1282 0.6767 -0.0362 0.065 Uiso 0.68(5) calc A 2 GR .
H29F H 0.1680 0.6913 0.0436 0.065 Uiso 0.68(5) calc A 2 GR .
C30 C 0.16436(14) 0.4387(2) 0.2709(2) 0.0388(10) Uani 1 d A . . .
H30 H 0.1599 0.3867 0.2396 0.047 Uiso 1 calc . . R .
C31 C 0.20910(15) 0.4312(3) 0.3369(2) 0.0500(12) Uani 1 d . . . .
H31A H 0.2300 0.4265 0.3224 0.075 Uiso 1 calc A . GR .
H31B H 0.2108 0.3785 0.3642 0.075 Uiso 1 calc . . GR .
H31C H 0.2153 0.4839 0.3668 0.075 Uiso 1 calc . . GR .
C32 C 0.13109(16) 0.4328(3) 0.2922(3) 0.0568(13) Uani 1 d . . . .
H32A H 0.1360 0.4804 0.3259 0.085 Uiso 1 calc A . GR .
H32B H 0.1336 0.3755 0.3149 0.085 Uiso 1 calc . . GR .
H32C H 0.1024 0.4387 0.2495 0.085 Uiso 1 calc . . GR .
C33 C 0.33926(12) 0.5181(2) 0.1960(2) 0.0288(9) Uani 1 d B . . .
C34 C 0.34057(13) 0.5895(2) 0.1563(2) 0.0354(10) Uani 1 d . . D .
C35 C 0.35849(14) 0.6681(2) 0.1927(2) 0.0409(11) Uani 1 d B . . .
H35 H 0.3603 0.7172 0.1676 0.049 Uiso 1 calc . . R .
C36 C 0.37354(14) 0.6760(3) 0.2642(2) 0.0464(12) Uani 1 d . . . .
H36 H 0.3854 0.7305 0.2879 0.056 Uiso 1 calc B . R .
C37 C 0.37165(14) 0.6046(3) 0.3025(2) 0.0436(11) Uani 1 d B . . .
H37 H 0.3818 0.6111 0.3519 0.052 Uiso 1 calc . . R .
C38 C 0.35501(13) 0.5241(2) 0.2688(2) 0.0352(10) Uani 1 d . . . .
C39 C 0.3205(4) 0.5855(8) 0.0752(4) 0.042(2) Uani 0.69(2) d B 1 D U
H39 H 0.3014 0.5326 0.0561 0.050 Uiso 0.69(2) calc B 1 R .
C40 C 0.2937(4) 0.6692(9) 0.0353(8) 0.062(3) Uani 0.69(2) d B 1 D U
H40A H 0.2734 0.6813 0.0500 0.093 Uiso 0.69(2) calc B 1 GR .
H40B H 0.2781 0.6589 -0.0164 0.093 Uiso 0.69(2) calc B 1 GR .
H40C H 0.3129 0.7199 0.0473 0.093 Uiso 0.69(2) calc B 1 GR .
C41 C 0.3571(5) 0.5742(6) 0.0598(6) 0.049(3) Uani 0.69(2) d B 1 D U
H41A H 0.3749 0.6274 0.0752 0.073 Uiso 0.69(2) calc B 1 GR .
H41B H 0.3446 0.5652 0.0085 0.073 Uiso 0.69(2) calc B 1 GR .
H41C H 0.3746 0.5229 0.0861 0.073 Uiso 0.69(2) calc B 1 GR .
C39A C 0.3339(10) 0.576(2) 0.0819(10) 0.051(5) Uani 0.31(2) d B 2 D U
H39A H 0.3252 0.5133 0.0665 0.061 Uiso 0.31(2) calc B 2 R .
C40A C 0.2971(8) 0.6384(18) 0.0302(15) 0.042(5) Uani 0.31(2) d B 2 D U
H40D H 0.2701 0.6170 0.0235 0.062 Uiso 0.31(2) calc B 2 GR .
H40E H 0.2950 0.6395 -0.0161 0.062 Uiso 0.31(2) calc B 2 GR .
H40F H 0.3029 0.6982 0.0503 0.062 Uiso 0.31(2) calc B 2 GR .
C41A C 0.3759(9) 0.5965(19) 0.0832(17) 0.068(6) Uani 0.31(2) d B 2 D U
H41D H 0.3720 0.5808 0.0369 0.102 Uiso 0.31(2) calc B 2 GR .
H41E H 0.3995 0.5619 0.1211 0.102 Uiso 0.31(2) calc B 2 GR .
H41F H 0.3825 0.6596 0.0923 0.102 Uiso 0.31(2) calc B 2 GR .
C42 C 0.35675(14) 0.4440(3) 0.3126(2) 0.0400(11) Uani 1 d B . . .
H42 H 0.3344 0.4008 0.2797 0.048 Uiso 1 calc . . R .
C43 C 0.40064(15) 0.4003(3) 0.3448(2) 0.0514(12) Uani 1 d . . . .
H43A H 0.4044 0.3803 0.3062 0.077 Uiso 1 calc B . GR .
H43B H 0.4025 0.3496 0.3740 0.077 Uiso 1 calc . . GR .
H43C H 0.4230 0.4432 0.3748 0.077 Uiso 1 calc . . GR .
C44 C 0.34894(17) 0.4672(3) 0.3727(2) 0.0595(14) Uani 1 d . . . .
H44A H 0.3744 0.4961 0.4119 0.089 Uiso 1 calc B . GR .
H44B H 0.3431 0.4130 0.3903 0.089 Uiso 1 calc . . GR .
H44C H 0.3244 0.5072 0.3541 0.089 Uiso 1 calc . . GR .
C45 C 0.24492(14) 0.6127(2) 0.1344(2) 0.0418(11) Uani 1 d . . . .
H45 H 0.2409 0.6051 0.0884 0.050 Uiso 1 calc . . R .
C46 C 0.25390(15) 0.6973(2) 0.1643(3) 0.0478(12) Uani 1 d . . . .
H46 H 0.2550 0.7463 0.1383 0.057 Uiso 1 calc . . R .
C47 C 0.26110(14) 0.7087(3) 0.2315(2) 0.0470(12) Uani 1 d . . . .
H47 H 0.2682 0.7653 0.2535 0.056 Uiso 1 calc . . R .
C48 C 0.25784(14) 0.6363(3) 0.2666(2) 0.0406(11) Uani 1 d . . . .
H48 H 0.2616 0.6425 0.3125 0.049 Uiso 1 calc . . R .
C49 C 0.24891(13) 0.5547(2) 0.2334(2) 0.0342(10) Uani 1 d . . . .
H49 H 0.2477 0.5048 0.2584 0.041 Uiso 1 calc . . R .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.4465(9) . ?
Co1 N5 2.025(3) . ?
Co1 C1 1.963(4) . ?
Co1 C13 1.871(3) . ?
Co1 C20 1.948(4) . ?
N1 C1 1.360(4) . ?
N1 C2 1.391(5) . ?
N1 C21 1.462(4) . ?
N2 C1 1.374(4) . ?
N2 C7 1.393(5) . ?
N2 C8 1.430(4) . ?
N3 C12 1.418(4) . ?
N3 C14 1.396(4) . ?
N3 C20 1.393(4) . ?
N4 C19 1.409(4) . ?
N4 C20 1.357(5) . ?
N4 C33 1.449(4) . ?
N5 C45 1.330(5) . ?
N5 C49 1.346(5) . ?
C2 C3 1.407(5) . ?
C2 C7 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(5) . ?
C8 C9 1.393(5) . ?
C8 C13 1.369(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 C13 1.380(5) . ?
C14 C15 1.380(5) . ?
C14 C19 1.398(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.423(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C21 C22 1.404(5) . ?
C21 C26 1.396(5) . ?
C22 C23 1.398(5) . ?
C22 C27 1.508(15) . ?
C22 C27A 1.502(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(5) . ?
C26 C30 1.521(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.536(16) . ?
C27 C29 1.580(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C28A 1.540(12) . ?
C27A C29A 1.574(11) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.520(6) . ?
C30 C32 1.532(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.406(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.390(5) . ?
C34 C39 1.534(8) . ?
C34 C39A 1.538(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(5) . ?
C38 C42 1.531(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.559(10) . ?
C39 C41 1.564(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C39A H39A 1.0000 . ?
C39A C40A 1.548(16) . ?
C39A C41A 1.564(17) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.531(6) . ?
C42 C44 1.536(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.398(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.371(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 Cl1 93.66(9) . . ?
C1 Co1 Cl1 93.59(10) . . ?
C1 Co1 N5 99.65(13) . . ?
C13 Co1 Cl1 90.68(11) . . ?
C13 Co1 N5 175.65(14) . . ?
C13 Co1 C1 80.04(15) . . ?
C13 Co1 C20 80.73(15) . . ?
C20 Co1 Cl1 92.47(10) . . ?
C20 Co1 N5 99.08(13) . . ?
C20 Co1 C1 159.88(14) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C21 126.6(3) . . ?
C2 N1 C21 122.2(3) . . ?
C1 N2 C7 112.4(3) . . ?
C1 N2 C8 115.1(3) . . ?
C7 N2 C8 132.2(3) . . ?
C14 N3 C12 133.0(3) . . ?
C20 N3 C12 114.9(3) . . ?
C20 N3 C14 112.0(3) . . ?
C19 N4 C33 120.6(3) . . ?
C20 N4 C19 111.4(3) . . ?
C20 N4 C33 127.9(3) . . ?
C45 N5 Co1 122.6(3) . . ?
C45 N5 C49 117.1(3) . . ?
C49 N5 Co1 120.3(2) . . ?
N1 C1 Co1 141.5(3) . . ?
N1 C1 N2 104.3(3) . . ?
N2 C1 Co1 114.1(2) . . ?
N1 C2 C3 131.1(3) . . ?
C7 C2 N1 107.5(3) . . ?
C7 C2 C3 121.4(4) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 H3 121.6 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.7 . . ?
C7 C6 C5 116.7(4) . . ?
C7 C6 H6 121.7 . . ?
C2 C7 N2 104.6(3) . . ?
C6 C7 N2 133.5(3) . . ?
C6 C7 C2 121.8(4) . . ?
C9 C8 N2 128.5(3) . . ?
C13 C8 N2 109.3(3) . . ?
C13 C8 C9 122.2(3) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.4(4) . . ?
C10 C9 H9 121.3 . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 121.3 . . ?
C12 C11 C10 117.3(3) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 N3 127.9(3) . . ?
C11 C12 C13 122.2(3) . . ?
C13 C12 N3 109.9(3) . . ?
C8 C13 Co1 121.0(3) . . ?
C8 C13 C12 118.7(3) . . ?
C12 C13 Co1 120.2(3) . . ?
N3 C14 C19 105.3(3) . . ?
C15 C14 N3 133.5(3) . . ?
C15 C14 C19 121.2(4) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 C14 117.7(4) . . ?
C16 C15 H15 121.2 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.9(4) . . ?
C19 C18 H18 121.6 . . ?
C14 C19 N4 106.9(3) . . ?
C18 C19 N4 131.2(3) . . ?
C18 C19 C14 121.9(3) . . ?
N3 C20 Co1 114.1(2) . . ?
N4 C20 Co1 141.4(2) . . ?
N4 C20 N3 104.5(3) . . ?
C22 C21 N1 118.0(3) . . ?
C26 C21 N1 118.1(3) . . ?
C26 C21 C22 123.9(3) . . ?
C21 C22 C27 124(2) . . ?
C21 C22 C27A 121.0(9) . . ?
C23 C22 C21 116.1(4) . . ?
C23 C22 C27 120(2) . . ?
C23 C22 C27A 122.7(9) . . ?
C27A C22 C27 5.3(18) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C30 124.5(3) . . ?
C25 C26 C21 117.1(3) . . ?
C25 C26 C30 118.4(4) . . ?
C22 C27 H27 101.3 . . ?
C22 C27 C28 113(3) . . ?
C22 C27 C29 128(3) . . ?
C28 C27 H27 101.3 . . ?
C28 C27 C29 108.1(18) . . ?
C29 C27 H27 101.3 . . ?
C22 C27A H27A 110.3 . . ?
C22 C27A C28A 109.1(13) . . ?
C22 C27A C29A 109.8(11) . . ?
C28A C27A H27A 110.3 . . ?
C28A C27A C29A 106.9(11) . . ?
C29A C27A H27A 110.3 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C26 C30 H30 107.5 . . ?
C26 C30 C32 111.6(3) . . ?
C31 C30 C26 112.7(3) . . ?
C31 C30 H30 107.5 . . ?
C31 C30 C32 109.9(4) . . ?
C32 C30 H30 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N4 118.8(3) . . ?
C38 C33 N4 118.6(3) . . ?
C38 C33 C34 122.4(3) . . ?
C33 C34 C39 122.8(5) . . ?
C33 C34 C39A 121.4(12) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 C39 119.6(6) . . ?
C35 C34 C39A 119.2(12) . . ?
C39 C34 C39A 17.1(11) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C42 121.9(3) . . ?
C37 C38 C33 118.2(4) . . ?
C37 C38 C42 119.8(4) . . ?
C34 C39 H39 108.5 . . ?
C34 C39 C40 113.3(10) . . ?
C34 C39 C41 108.6(7) . . ?
C40 C39 H39 108.5 . . ?
C40 C39 C41 109.2(8) . . ?
C41 C39 H39 108.5 . . ?
C34 C39A H39A 109.3 . . ?
C34 C39A C40A 106.7(19) . . ?
C34 C39A C41A 110.9(17) . . ?
C40A C39A H39A 109.3 . . ?
C40A C39A C41A 111.4(17) . . ?
C41A C39A H39A 109.3 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C38 C42 H42 108.5 . . ?
C38 C42 C44 113.5(3) . . ?
C43 C42 C38 108.4(3) . . ?
C43 C42 H42 108.5 . . ?
C43 C42 C44 109.5(4) . . ?
C44 C42 H42 108.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45 118.5 . . ?
N5 C45 C46 123.0(4) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.1(4) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(4) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.5(4) . . ?
C49 C48 H48 120.7 . . ?
N5 C49 C48 123.5(4) . . ?
N5 C49 H49 118.2 . . ?
C48 C49 H49 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C45 C46 -178.7(3) . . . . ?
Co1 N5 C49 C48 179.0(3) . . . . ?
Cl1 Co1 N5 C45 -20.9(3) . . . . ?
Cl1 Co1 N5 C49 162.3(3) . . . . ?
Cl1 Co1 C1 N1 -95.2(4) . . . . ?
Cl1 Co1 C1 N2 84.2(2) . . . . ?
Cl1 Co1 C13 C8 -88.9(3) . . . . ?
Cl1 Co1 C13 C12 89.2(3) . . . . ?
Cl1 Co1 C20 N3 -87.3(2) . . . . ?
Cl1 Co1 C20 N4 94.3(4) . . . . ?
N1 C2 C3 C4 180.0(4) . . . . ?
N1 C2 C7 N2 -0.5(4) . . . . ?
N1 C2 C7 C6 -177.6(3) . . . . ?
N1 C21 C22 C23 -178.9(3) . . . . ?
N1 C21 C22 C27 0(2) . . . . ?
N1 C21 C22 C27A 5.3(11) . . . . ?
N1 C21 C26 C25 -179.9(3) . . . . ?
N1 C21 C26 C30 -1.2(6) . . . . ?
N2 C8 C9 C10 -178.9(3) . . . . ?
N2 C8 C13 Co1 -2.4(4) . . . . ?
N2 C8 C13 C12 179.5(3) . . . . ?
N3 C12 C13 Co1 2.6(4) . . . . ?
N3 C12 C13 C8 -179.2(3) . . . . ?
N3 C14 C15 C16 -179.9(4) . . . . ?
N3 C14 C19 N4 0.0(4) . . . . ?
N3 C14 C19 C18 178.7(3) . . . . ?
N4 C33 C34 C35 -174.9(4) . . . . ?
N4 C33 C34 C39 9.3(8) . . . . ?
N4 C33 C34 C39A -10.9(14) . . . . ?
N4 C33 C38 C37 176.5(4) . . . . ?
N4 C33 C38 C42 0.1(6) . . . . ?
N5 Co1 C1 N1 -0.8(4) . . . . ?
N5 Co1 C1 N2 178.6(2) . . . . ?
N5 Co1 C13 C8 91.0(19) . . . . ?
N5 Co1 C13 C12 -90.9(19) . . . . ?
N5 Co1 C20 N3 178.5(2) . . . . ?
N5 Co1 C20 N4 0.2(4) . . . . ?
N5 C45 C46 C47 1.9(7) . . . . ?
C1 Co1 N5 C45 -115.2(3) . . . . ?
C1 Co1 N5 C49 68.0(3) . . . . ?
C1 Co1 C13 C8 4.7(3) . . . . ?
C1 Co1 C13 C12 -177.3(3) . . . . ?
C1 Co1 C20 N3 20.1(6) . . . . ?
C1 Co1 C20 N4 -158.2(4) . . . . ?
C1 N1 C2 C3 -179.6(4) . . . . ?
C1 N1 C2 C7 0.6(4) . . . . ?
C1 N1 C21 C22 79.5(5) . . . . ?
C1 N1 C21 C26 -102.6(4) . . . . ?
C1 N2 C7 C2 0.2(4) . . . . ?
C1 N2 C7 C6 176.9(4) . . . . ?
C1 N2 C8 C9 175.7(3) . . . . ?
C1 N2 C8 C13 -2.7(4) . . . . ?
C2 N1 C1 Co1 178.9(3) . . . . ?
C2 N1 C1 N2 -0.5(4) . . . . ?
C2 N1 C21 C22 -103.0(4) . . . . ?
C2 N1 C21 C26 75.0(5) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C3 C2 C7 N2 179.7(3) . . . . ?
C3 C2 C7 C6 2.5(6) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C5 C6 C7 N2 -178.8(4) . . . . ?
C5 C6 C7 C2 -2.5(6) . . . . ?
C7 N2 C1 Co1 -179.4(2) . . . . ?
C7 N2 C1 N1 0.2(4) . . . . ?
C7 N2 C8 C9 2.9(6) . . . . ?
C7 N2 C8 C13 -175.5(3) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
C8 N2 C1 Co1 6.4(4) . . . . ?
C8 N2 C1 N1 -174.1(3) . . . . ?
C8 N2 C7 C2 173.1(3) . . . . ?
C8 N2 C7 C6 -10.2(7) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C8 C13 Co1 179.1(3) . . . . ?
C9 C8 C13 C12 0.9(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 N3 178.4(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 Co1 -178.7(3) . . . . ?
C11 C12 C13 C8 -0.6(5) . . . . ?
C12 N3 C14 C15 5.8(7) . . . . ?
C12 N3 C14 C19 -175.5(3) . . . . ?
C12 N3 C20 Co1 -2.4(4) . . . . ?
C12 N3 C20 N4 176.5(3) . . . . ?
C13 Co1 N5 C45 159.2(18) . . . . ?
C13 Co1 N5 C49 -18(2) . . . . ?
C13 Co1 C1 N1 174.8(4) . . . . ?
C13 Co1 C1 N2 -5.8(2) . . . . ?
C13 Co1 C20 N3 2.9(2) . . . . ?
C13 Co1 C20 N4 -175.4(4) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
C14 N3 C12 C11 -3.2(6) . . . . ?
C14 N3 C12 C13 175.3(3) . . . . ?
C14 N3 C20 Co1 -178.7(2) . . . . ?
C14 N3 C20 N4 0.2(4) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C15 C14 C19 N4 178.9(3) . . . . ?
C15 C14 C19 C18 -2.4(6) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 N4 179.6(4) . . . . ?
C17 C18 C19 C14 1.3(6) . . . . ?
C19 N4 C20 Co1 178.2(3) . . . . ?
C19 N4 C20 N3 -0.2(4) . . . . ?
C19 N4 C33 C34 82.3(5) . . . . ?
C19 N4 C33 C38 -92.9(4) . . . . ?
C19 C14 C15 C16 1.6(5) . . . . ?
C20 Co1 N5 C45 72.2(3) . . . . ?
C20 Co1 N5 C49 -104.6(3) . . . . ?
C20 Co1 C1 N1 157.6(4) . . . . ?
C20 Co1 C1 N2 -23.1(6) . . . . ?
C20 Co1 C13 C8 178.7(3) . . . . ?
C20 Co1 C13 C12 -3.2(3) . . . . ?
C20 N3 C12 C11 -178.5(3) . . . . ?
C20 N3 C12 C13 0.0(4) . . . . ?
C20 N3 C14 C15 -178.8(4) . . . . ?
C20 N3 C14 C19 -0.1(4) . . . . ?
C20 N4 C19 C14 0.1(4) . . . . ?
C20 N4 C19 C18 -178.4(4) . . . . ?
C20 N4 C33 C34 -102.1(4) . . . . ?
C20 N4 C33 C38 82.7(5) . . . . ?
C21 N1 C1 Co1 -3.3(6) . . . . ?
C21 N1 C1 N2 177.3(3) . . . . ?
C21 N1 C2 C3 2.5(6) . . . . ?
C21 N1 C2 C7 -177.3(3) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C21 C22 C27 C28 69(4) . . . . ?
C21 C22 C27 C29 -152(4) . . . . ?
C21 C22 C27A C28A 85.8(16) . . . . ?
C21 C22 C27A C29A -157.4(10) . . . . ?
C21 C26 C30 C31 118.2(4) . . . . ?
C21 C26 C30 C32 -117.6(4) . . . . ?
C22 C21 C26 C25 -2.1(6) . . . . ?
C22 C21 C26 C30 176.6(4) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
C23 C22 C27 C28 -112(3) . . . . ?
C23 C22 C27 C29 27(5) . . . . ?
C23 C22 C27A C28A -89.6(14) . . . . ?
C23 C22 C27A C29A 27.2(18) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
C24 C25 C26 C21 -0.3(6) . . . . ?
C24 C25 C26 C30 -179.1(4) . . . . ?
C25 C26 C30 C31 -63.2(5) . . . . ?
C25 C26 C30 C32 61.0(5) . . . . ?
C26 C21 C22 C23 3.2(6) . . . . ?
C26 C21 C22 C27 -178(2) . . . . ?
C26 C21 C22 C27A -172.5(11) . . . . ?
C27 C22 C23 C24 179.1(19) . . . . ?
C27 C22 C27A C28A -152(36) . . . . ?
C27 C22 C27A C29A -35(34) . . . . ?
C27A C22 C23 C24 173.6(10) . . . . ?
C27A C22 C27 C28 9(32) . . . . ?
C27A C22 C27 C29 148(39) . . . . ?
C33 N4 C19 C14 176.3(3) . . . . ?
C33 N4 C19 C18 -2.2(6) . . . . ?
C33 N4 C20 Co1 2.4(6) . . . . ?
C33 N4 C20 N3 -176.1(3) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C33 C34 C39 C40 134.3(8) . . . . ?
C33 C34 C39 C41 -104.2(8) . . . . ?
C33 C34 C39A C40A 125.3(16) . . . . ?
C33 C34 C39A C41A -113.2(18) . . . . ?
C33 C38 C42 C43 92.3(5) . . . . ?
C33 C38 C42 C44 -145.8(4) . . . . ?
C34 C33 C38 C37 1.5(6) . . . . ?
C34 C33 C38 C42 -175.0(4) . . . . ?
C34 C35 C36 C37 0.7(7) . . . . ?
C35 C34 C39 C40 -41.3(12) . . . . ?
C35 C34 C39 C41 80.2(10) . . . . ?
C35 C34 C39A C40A -71(2) . . . . ?
C35 C34 C39A C41A 51(2) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C36 C37 C38 C33 -2.0(6) . . . . ?
C36 C37 C38 C42 174.5(4) . . . . ?
C37 C38 C42 C43 -84.0(5) . . . . ?
C37 C38 C42 C44 37.8(6) . . . . ?
C38 C33 C34 C35 0.1(6) . . . . ?
C38 C33 C34 C39 -175.6(7) . . . . ?
C38 C33 C34 C39A 164.2(14) . . . . ?
C39 C34 C35 C36 174.6(7) . . . . ?
C39 C34 C39A C40A 26(4) . . . . ?
C39 C34 C39A C41A 147(7) . . . . ?
C39A C34 C35 C36 -165.7(13) . . . . ?
C39A C34 C39 C40 -135(6) . . . . ?
C39A C34 C39 C41 -13(5) . . . . ?
C45 N5 C49 C48 2.0(6) . . . . ?
C45 C46 C47 C48 -2.1(7) . . . . ?
C46 C47 C48 C49 2.3(7) . . . . ?
C47 C48 C49 N5 -2.3(6) . . . . ?
C49 N5 C45 C46 -1.8(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.732 -0.494 1514.1 480.6 ?
2 0.500 -0.290 -0.201 1514.1 480.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cd99da
_database_code_depnum_ccdc_archive 'CCDC 1439910'

_audit_update_record             
;
2015-12-01 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_audit_creation_date             2015-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
? 
;
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_moiety         'C49 H50 Cl2 Co N5, C6 H6'
_chemical_formula_structural     ?
_chemical_formula_sum            'C55 H56 Cl2 Co N5'
_chemical_formula_weight         916.88
_chemical_absolute_configuration ?
_chemical_compound_source        ?
_chemical_melting_point          ?
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 'Int. Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'Int. Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'Int. Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'Int. Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'Int. Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.7605(5)
_cell_length_b                   17.6571(6)
_cell_length_c                   17.8623(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1198(13)
_cell_angle_gamma                90.00
_cell_volume                     4654.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.57
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/SADABS V2014/4 (Bruker, 2014)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_id                cd99da
_exptl_crystal_preparation       
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (1 4 3) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.074
_exptl_special_details           
;
One distinct cell was identified using APEX2 (Bruker, 2014).  Five 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2013) then corrected for absorption by 
integration using SADABS v2014/2 (Bruker, 2014). 
No decay correction was applied. 
;
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            122537
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      104.86
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cd99da
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8943
_reflns_number_total             10300
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_data_reduction        
'SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 (Bruker, 2012 & 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.369
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10300
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0804P)²+8.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1499
_refine_special_details          
;
Structure was phased by direct methods (Sheldrick,2014).  Systematic 
conditions suggested the unambiguous space group. The space group 
choice was confirmed by successful convergence of the full-matrix 
least-squares refinement on F².  The final difference Fourier map 
had no significant features.  The final analysis of variance between 
observed and calculated structure factors showed little 
dependence on amplitude and little dependence on resolution. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C50A \\sim C51A
\\sim C52A \\sim C53A \\sim C54A \\sim C55A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
3. Same fragment restrains
{C50, C51, C52, C53, C54, C55} sigma for 1-2: 0.02, 1-3: 0.04
as
{C50A, C51A, C52A, C53A, C54A, C55A}
4. Others
 Sof(C50A)=Sof(H1)=Sof(C51A)=Sof(H2)=Sof(C52A)=Sof(H3)=Sof(C53A)=Sof(H4)=
 Sof(C54A)=Sof(H5)=Sof(C55A)=Sof(H6)=1-FVAR(1)
 Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C27(HN), C30(HU), C39(H4AA), C42(H1BA)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H), C4(HA), C5(HB), C6(HC), C9(HD), C10(HE), C11(HF), C15(HG), C16(HH),
 C17(HI), C18(HJ), C23(HK), C24(HL), C25(HM), C35(H1AA), C36(H2AA), C37(H3AA),
 C45(H8BA), C46(H9BA), C47(H0CA), C48(H1CA), C49(H2CA), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C55(H55), C50A(H1), C51A(H2), C52A(H3), C53A(H4),
  C54A(H5), C55A(H6)
5.c Idealised Me refined as rotating group:
 C28(HO,HP,HQ), C29(HR,HS,HT), C31(HV,HW,HX), C32(HY,HZ,H0AA), C40(H5AA,H6AA,
 H7AA), C41(H8AA,H9AA,H0BA), C43(H2BA,H3BA,H4BA), C44(H5BA,H6BA,H7BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.30761(2) 0.365683(18) 0.100835(17) 0.01764(10) Uani 1 d . . . .
Cl1 Cl 0.39114(4) 0.44733(3) 0.17288(3) 0.01639(13) Uani 1 d . . . .
Cl2 Cl 0.22351(3) 0.28708(3) 0.02222(3) 0.01150(12) Uani 1 d . . . .
N1 N 0.12701(14) 0.43952(12) 0.15828(12) 0.0227(4) Uani 1 d . . . .
N2 N 0.18472(14) 0.48080(12) 0.05516(12) 0.0205(4) Uani 1 d . . . .
N3 N 0.45671(14) 0.37154(12) 0.00297(11) 0.0200(4) Uani 1 d . . . .
N4 N 0.48978(14) 0.27482(12) 0.07253(11) 0.0220(4) Uani 1 d . . . .
N5 N 0.29509(14) 0.29239(12) 0.19253(12) 0.0213(4) Uani 1 d . . . .
C1 C 0.19798(16) 0.42909(14) 0.11213(14) 0.0200(5) Uani 1 d . . . .
C2 C 0.06880(17) 0.49621(15) 0.13022(15) 0.0250(5) Uani 1 d . . . .
C3 C -0.01275(18) 0.52347(17) 0.15751(17) 0.0312(6) Uani 1 d . . . .
H H -0.0384 0.5037 0.2018 0.037 Uiso 1 calc . . R .
C4 C -0.05482(19) 0.58114(17) 0.11674(19) 0.0350(7) Uani 1 d . . . .
HA H -0.1107 0.6012 0.1333 0.042 Uiso 1 calc . . R .
C5 C -0.01655(19) 0.60988(16) 0.05223(18) 0.0328(6) Uani 1 d . . . .
HB H -0.0464 0.6499 0.0262 0.039 Uiso 1 calc . . R .
C6 C 0.06444(18) 0.58167(15) 0.02470(16) 0.0279(6) Uani 1 d . . . .
HC H 0.0900 0.6013 -0.0197 0.034 Uiso 1 calc . . R .
C7 C 0.10638(17) 0.52352(14) 0.06503(15) 0.0231(5) Uani 1 d . . . .
C8 C 0.25325(16) 0.48319(14) 0.00123(14) 0.0209(5) Uani 1 d . . . .
C9 C 0.25957(18) 0.53064(15) -0.06100(14) 0.0248(5) Uani 1 d . . . .
HD H 0.2124 0.5651 -0.0738 0.030 Uiso 1 calc . . R .
C10 C 0.33759(19) 0.52565(16) -0.10371(14) 0.0267(5) Uani 1 d . . . .
HE H 0.3431 0.5573 -0.1464 0.032 Uiso 1 calc . . R .
C11 C 0.40776(17) 0.47555(15) -0.08559(14) 0.0238(5) Uani 1 d . . . .
HF H 0.4611 0.4736 -0.1145 0.029 Uiso 1 calc . . R .
C12 C 0.39720(16) 0.42871(14) -0.02398(13) 0.0201(5) Uani 1 d . . . .
C13 C 0.32042(16) 0.43148(14) 0.01899(13) 0.0193(5) Uani 1 d . . . .
C14 C 0.54302(17) 0.34921(14) -0.01873(13) 0.0208(5) Uani 1 d . . . .
C15 C 0.60448(18) 0.37836(15) -0.06928(14) 0.0234(5) Uani 1 d . . . .
HG H 0.5909 0.4218 -0.0989 0.028 Uiso 1 calc . . R .
C16 C 0.68678(18) 0.34066(16) -0.07425(15) 0.0273(5) Uani 1 d . . . .
HH H 0.7306 0.3588 -0.1081 0.033 Uiso 1 calc . . R .
C17 C 0.70684(19) 0.27709(17) -0.03111(16) 0.0303(6) Uani 1 d . . . .
HI H 0.7636 0.2526 -0.0367 0.036 Uiso 1 calc . . R .
C18 C 0.64578(18) 0.24856(16) 0.01996(15) 0.0277(6) Uani 1 d . . . .
HJ H 0.6594 0.2052 0.0496 0.033 Uiso 1 calc . . R .
C19 C 0.56383(17) 0.28659(15) 0.02549(14) 0.0232(5) Uani 1 d . . . .
C20 C 0.42437(16) 0.32775(14) 0.06007(13) 0.0200(5) Uani 1 d . . . .
C21 C 0.11355(17) 0.40584(16) 0.23086(15) 0.0259(5) Uani 1 d . . . .
C22 C 0.06250(19) 0.33909(17) 0.23445(17) 0.0322(6) Uani 1 d . . . .
C23 C 0.0490(2) 0.30923(19) 0.3061(2) 0.0412(7) Uani 1 d . . . .
HK H 0.0161 0.2633 0.3112 0.049 Uiso 1 calc . . R .
C24 C 0.0826(2) 0.3452(2) 0.36938(19) 0.0421(8) Uani 1 d . . . .
HL H 0.0734 0.3233 0.4172 0.050 Uiso 1 calc . . R .
C25 C 0.1294(2) 0.41257(19) 0.36374(17) 0.0356(7) Uani 1 d . . . .
HM H 0.1502 0.4374 0.4080 0.043 Uiso 1 calc . . R .
C26 C 0.14680(18) 0.44495(16) 0.29413(16) 0.0284(6) Uani 1 d . . . .
C27 C 0.0191(2) 0.30274(18) 0.1660(2) 0.0385(7) Uani 1 d . . . .
HN H 0.0410 0.3304 0.1210 0.046 Uiso 1 calc . . R .
C28 C 0.0445(2) 0.2197(2) 0.1573(3) 0.0514(9) Uani 1 d . . . .
HO H 0.1101 0.2154 0.1507 0.077 Uiso 1 calc . . GR .
HP H 0.0127 0.1986 0.1133 0.077 Uiso 1 calc . . GR .
HQ H 0.0271 0.1917 0.2021 0.077 Uiso 1 calc . . GR .
C29 C -0.0844(2) 0.3116(2) 0.1676(2) 0.0466(8) Uani 1 d . . . .
HR H -0.1077 0.2868 0.2124 0.070 Uiso 1 calc . . GR .
HS H -0.1116 0.2882 0.1228 0.070 Uiso 1 calc . . GR .
HT H -0.1000 0.3656 0.1687 0.070 Uiso 1 calc . . GR .
C30 C 0.1985(2) 0.51946(16) 0.28871(16) 0.0301(6) Uani 1 d . . . .
HU H 0.2213 0.5238 0.2365 0.036 Uiso 1 calc . . R .
C31 C 0.2799(2) 0.52501(18) 0.34219(16) 0.0342(6) Uani 1 d . . . .
HV H 0.2591 0.5238 0.3940 0.051 Uiso 1 calc . . GR .
HW H 0.3122 0.5726 0.3333 0.051 Uiso 1 calc . . GR .
HX H 0.3207 0.4822 0.3337 0.051 Uiso 1 calc . . GR .
C32 C 0.1358(2) 0.58711(19) 0.3024(2) 0.0436(8) Uani 1 d . . . .
HY H 0.0857 0.5864 0.2656 0.065 Uiso 1 calc . . GR .
HZ H 0.1700 0.6343 0.2973 0.065 Uiso 1 calc . . GR .
H0AA H 0.1115 0.5838 0.3529 0.065 Uiso 1 calc . . GR .
C33 C 0.48804(17) 0.21073(15) 0.12252(14) 0.0232(5) Uani 1 d . . . .
C34 C 0.44937(19) 0.14290(15) 0.09615(15) 0.0265(5) Uani 1 d . . . .
C35 C 0.4537(2) 0.08007(17) 0.14307(17) 0.0335(6) Uani 1 d . . . .
H1AA H 0.4287 0.0333 0.1265 0.040 Uiso 1 calc . . R .
C36 C 0.4939(2) 0.08486(19) 0.21353(17) 0.0377(7) Uani 1 d . . . .
H2AA H 0.4958 0.0416 0.2451 0.045 Uiso 1 calc . . R .
C37 C 0.5314(2) 0.1524(2) 0.23810(16) 0.0369(7) Uani 1 d . . . .
H3AA H 0.5581 0.1550 0.2868 0.044 Uiso 1 calc . . R .
C38 C 0.53080(18) 0.21703(17) 0.19276(15) 0.0287(6) Uani 1 d . . . .
C39 C 0.4049(2) 0.13718(16) 0.01860(16) 0.0319(6) Uani 1 d . . . .
H4AA H 0.3852 0.1892 0.0034 0.038 Uiso 1 calc . . R .
C40 C 0.3215(2) 0.08641(19) 0.01676(19) 0.0408(7) Uani 1 d . . . .
H5AA H 0.3398 0.0339 0.0264 0.061 Uiso 1 calc . . GR .
H6AA H 0.2916 0.0898 -0.0326 0.061 Uiso 1 calc . . GR .
H7AA H 0.2794 0.1029 0.0553 0.061 Uiso 1 calc . . GR .
C41 C 0.4728(3) 0.1093(2) -0.03872(17) 0.0439(8) Uani 1 d . . . .
H8AA H 0.5243 0.1442 -0.0401 0.066 Uiso 1 calc . . GR .
H9AA H 0.4434 0.1071 -0.0883 0.066 Uiso 1 calc . . GR .
H0BA H 0.4943 0.0587 -0.0245 0.066 Uiso 1 calc . . GR .
C42 C 0.57753(19) 0.28898(19) 0.21832(16) 0.0341(7) Uani 1 d . . . .
H1BA H 0.5627 0.3296 0.1811 0.041 Uiso 1 calc . . R .
C43 C 0.6811(2) 0.2783(2) 0.2206(2) 0.0485(9) Uani 1 d . . . .
H2BA H 0.6971 0.2378 0.2561 0.073 Uiso 1 calc . . GR .
H3BA H 0.7103 0.3256 0.2367 0.073 Uiso 1 calc . . GR .
H4BA H 0.7018 0.2646 0.1706 0.073 Uiso 1 calc . . GR .
C44 C 0.5458(2) 0.3155(2) 0.29502(17) 0.0424(8) Uani 1 d . . . .
H5BA H 0.4799 0.3216 0.2937 0.064 Uiso 1 calc . . GR .
H6BA H 0.5745 0.3640 0.3075 0.064 Uiso 1 calc . . GR .
H7BA H 0.5629 0.2777 0.3330 0.064 Uiso 1 calc . . GR .
C45 C 0.29934(18) 0.31736(16) 0.26406(14) 0.0252(5) Uani 1 d . . . .
H8BA H 0.3065 0.3702 0.2724 0.030 Uiso 1 calc . . R .
C46 C 0.29385(19) 0.26997(17) 0.32615(15) 0.0290(6) Uani 1 d . . . .
H9BA H 0.2952 0.2905 0.3753 0.035 Uiso 1 calc . . R .
C47 C 0.28644(19) 0.19335(17) 0.31542(16) 0.0301(6) Uani 1 d . . . .
H0CA H 0.2837 0.1597 0.3568 0.036 Uiso 1 calc . . R .
C48 C 0.2830(2) 0.16629(16) 0.24269(16) 0.0303(6) Uani 1 d . . . .
H1CA H 0.2787 0.1134 0.2333 0.036 Uiso 1 calc . . R .
C49 C 0.28603(18) 0.21728(15) 0.18353(15) 0.0263(5) Uani 1 d . . . .
H2CA H 0.2814 0.1979 0.1340 0.032 Uiso 1 calc . . R .
C50 C 0.1603(14) -0.0003(13) 0.1713(12) 0.087(7) Uani 0.437(19) d A 1 D U
H50 H 0.1517 0.0294 0.2149 0.104 Uiso 0.437(19) calc A 1 R .
C51 C 0.0979(11) 0.0031(13) 0.1150(13) 0.100(6) Uani 0.437(19) d A 1 D U
H51 H 0.0417 0.0274 0.1239 0.120 Uiso 0.437(19) calc A 1 R .
C52 C 0.1138(8) -0.0300(7) 0.0387(6) 0.033(2) Uani 0.437(19) d A 1 D U
H52 H 0.0953 -0.0102 -0.0086 0.040 Uiso 0.437(19) calc A 1 R .
C53 C 0.1624(16) -0.0972(12) 0.0534(13) 0.085(7) Uani 0.437(19) d A 1 D U
H53 H 0.1445 -0.1442 0.0317 0.102 Uiso 0.437(19) calc A 1 R .
C54 C 0.2405(15) -0.0916(9) 0.1027(9) 0.077(5) Uani 0.437(19) d A 1 D U
H54 H 0.2945 -0.1185 0.0921 0.093 Uiso 0.437(19) calc A 1 R .
C55 C 0.2356(15) -0.0454(9) 0.1674(8) 0.077(5) Uani 0.437(19) d A 1 D U
H55 H 0.2815 -0.0457 0.2054 0.092 Uiso 0.437(19) calc A 1 R .
C50A C 0.1353(10) 0.0202(6) 0.1562(6) 0.047(2) Uani 0.563(19) d A 2 D U
H1 H 0.1264 0.0603 0.1908 0.056 Uiso 0.563(19) calc A 2 R .
C51A C 0.0929(8) 0.0223(5) 0.0875(6) 0.052(2) Uani 0.563(19) d A 2 D U
H2 H 0.0619 0.0662 0.0700 0.062 Uiso 0.563(19) calc A 2 R .
C52A C 0.0978(10) -0.0463(8) 0.0427(10) 0.091(5) Uani 0.563(19) d A 2 D U
H3 H 0.0493 -0.0615 0.0103 0.110 Uiso 0.563(19) calc A 2 R .
C53A C 0.1764(8) -0.0883(8) 0.0495(6) 0.044(3) Uani 0.563(19) d A 2 D U
H4 H 0.2043 -0.1112 0.0077 0.053 Uiso 0.563(19) calc A 2 R .
C54A C 0.2126(13) -0.0949(9) 0.1232(7) 0.090(5) Uani 0.563(19) d A 2 D U
H5 H 0.2509 -0.1361 0.1368 0.108 Uiso 0.563(19) calc A 2 R .
C55A C 0.1904(12) -0.0392(7) 0.1756(7) 0.074(4) Uani 0.563(19) d A 2 D U
H6 H 0.2140 -0.0427 0.2253 0.089 Uiso 0.563(19) calc A 2 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2787(6) . ?
Co1 Cl2 2.3175(6) . ?
Co1 N5 2.098(2) . ?
Co1 C1 1.981(2) . ?
Co1 C13 1.880(2) . ?
Co1 C20 2.000(2) . ?
N1 C1 1.358(3) . ?
N1 C2 1.405(3) . ?
N1 C21 1.444(3) . ?
N2 C1 1.378(3) . ?
N2 C7 1.395(3) . ?
N2 C8 1.411(3) . ?
N3 C12 1.416(3) . ?
N3 C14 1.396(3) . ?
N3 C20 1.373(3) . ?
N4 C19 1.407(3) . ?
N4 C20 1.359(3) . ?
N4 C33 1.442(3) . ?
N5 C45 1.352(3) . ?
N5 C49 1.342(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.386(4) . ?
C3 H 0.9500 . ?
C3 C4 1.391(4) . ?
C4 HA 0.9500 . ?
C4 C5 1.389(5) . ?
C5 HB 0.9500 . ?
C5 C6 1.394(4) . ?
C6 HC 0.9500 . ?
C6 C7 1.392(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.380(3) . ?
C9 HD 0.9500 . ?
C9 C10 1.396(4) . ?
C10 HE 0.9500 . ?
C10 C11 1.395(4) . ?
C11 HF 0.9500 . ?
C11 C12 1.388(4) . ?
C12 C13 1.382(3) . ?
C14 C15 1.391(4) . ?
C14 C19 1.390(4) . ?
C15 HG 0.9500 . ?
C15 C16 1.390(4) . ?
C16 HH 0.9500 . ?
C16 C17 1.390(4) . ?
C17 HI 0.9500 . ?
C17 C18 1.389(4) . ?
C18 HJ 0.9500 . ?
C18 C19 1.389(4) . ?
C21 C22 1.401(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.402(4) . ?
C22 C27 1.512(5) . ?
C23 HK 0.9500 . ?
C23 C24 1.380(5) . ?
C24 HL 0.9500 . ?
C24 C25 1.381(5) . ?
C25 HM 0.9500 . ?
C25 C26 1.397(4) . ?
C26 C30 1.525(4) . ?
C27 HN 1.0000 . ?
C27 C28 1.522(5) . ?
C27 C29 1.536(4) . ?
C28 HO 0.9800 . ?
C28 HP 0.9800 . ?
C28 HQ 0.9800 . ?
C29 HR 0.9800 . ?
C29 HS 0.9800 . ?
C29 HT 0.9800 . ?
C30 HU 1.0000 . ?
C30 C31 1.523(4) . ?
C30 C32 1.534(4) . ?
C31 HV 0.9800 . ?
C31 HW 0.9800 . ?
C31 HX 0.9800 . ?
C32 HY 0.9800 . ?
C32 HZ 0.9800 . ?
C32 H0AA 0.9800 . ?
C33 C34 1.404(4) . ?
C33 C38 1.398(4) . ?
C34 C35 1.391(4) . ?
C34 C39 1.525(4) . ?
C35 H1AA 0.9500 . ?
C35 C36 1.384(4) . ?
C36 H2AA 0.9500 . ?
C36 C37 1.383(5) . ?
C37 H3AA 0.9500 . ?
C37 C38 1.399(4) . ?
C38 C42 1.512(4) . ?
C39 H4AA 1.0000 . ?
C39 C40 1.523(4) . ?
C39 C41 1.528(4) . ?
C40 H5AA 0.9800 . ?
C40 H6AA 0.9800 . ?
C40 H7AA 0.9800 . ?
C41 H8AA 0.9800 . ?
C41 H9AA 0.9800 . ?
C41 H0BA 0.9800 . ?
C42 H1BA 1.0000 . ?
C42 C43 1.540(4) . ?
C42 C44 1.530(4) . ?
C43 H2BA 0.9800 . ?
C43 H3BA 0.9800 . ?
C43 H4BA 0.9800 . ?
C44 H5BA 0.9800 . ?
C44 H6BA 0.9800 . ?
C44 H7BA 0.9800 . ?
C45 H8BA 0.9500 . ?
C45 C46 1.393(4) . ?
C46 H9BA 0.9500 . ?
C46 C47 1.370(4) . ?
C47 H0CA 0.9500 . ?
C47 C48 1.384(4) . ?
C48 H1CA 0.9500 . ?
C48 C49 1.390(4) . ?
C49 H2CA 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.352(16) . ?
C50 C55 1.370(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.505(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.409(15) . ?
C53 H53 0.9500 . ?
C53 C54 1.441(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.416(14) . ?
C55 H55 0.9500 . ?
C50A H1 0.9500 . ?
C50A C51A 1.367(13) . ?
C50A C55A 1.367(12) . ?
C51A H2 0.9500 . ?
C51A C52A 1.456(13) . ?
C52A H3 0.9500 . ?
C52A C53A 1.381(13) . ?
C53A H4 0.9500 . ?
C53A C54A 1.415(11) . ?
C54A H5 0.9500 . ?
C54A C55A 1.402(13) . ?
C55A H6 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 Cl2 176.93(2) . . ?
N5 Co1 Cl1 90.25(6) . . ?
N5 Co1 Cl2 92.82(6) . . ?
C1 Co1 Cl1 91.09(7) . . ?
C1 Co1 Cl2 88.35(7) . . ?
C1 Co1 N5 100.63(9) . . ?
C1 Co1 C20 159.69(10) . . ?
C13 Co1 Cl1 89.23(7) . . ?
C13 Co1 Cl2 87.70(7) . . ?
C13 Co1 N5 179.26(9) . . ?
C13 Co1 C1 79.90(10) . . ?
C13 Co1 C20 79.82(10) . . ?
C20 Co1 Cl1 87.53(7) . . ?
C20 Co1 Cl2 91.95(7) . . ?
C20 Co1 N5 99.63(9) . . ?
C1 N1 C2 110.7(2) . . ?
C1 N1 C21 127.6(2) . . ?
C2 N1 C21 121.3(2) . . ?
C1 N2 C7 111.8(2) . . ?
C1 N2 C8 115.5(2) . . ?
C7 N2 C8 132.6(2) . . ?
C14 N3 C12 132.1(2) . . ?
C20 N3 C12 115.6(2) . . ?
C20 N3 C14 112.3(2) . . ?
C19 N4 C33 120.6(2) . . ?
C20 N4 C19 111.0(2) . . ?
C20 N4 C33 128.3(2) . . ?
C45 N5 Co1 122.23(18) . . ?
C49 N5 Co1 121.73(18) . . ?
C49 N5 C45 116.0(2) . . ?
N1 C1 Co1 141.22(19) . . ?
N1 C1 N2 105.0(2) . . ?
N2 C1 Co1 113.81(17) . . ?
C3 C2 N1 130.4(3) . . ?
C7 C2 N1 107.2(2) . . ?
C7 C2 C3 122.4(3) . . ?
C2 C3 H 121.6 . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H 121.6 . . ?
C3 C4 HA 119.4 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 HA 119.4 . . ?
C4 C5 HB 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 HB 119.1 . . ?
C5 C6 HC 121.4 . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 HC 121.4 . . ?
C2 C7 N2 105.3(2) . . ?
C2 C7 C6 120.7(2) . . ?
C6 C7 N2 134.0(3) . . ?
C9 C8 N2 128.4(2) . . ?
C13 C8 N2 110.2(2) . . ?
C13 C8 C9 121.4(2) . . ?
C8 C9 HD 121.1 . . ?
C8 C9 C10 117.8(2) . . ?
C10 C9 HD 121.1 . . ?
C9 C10 HE 119.0 . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 HE 119.0 . . ?
C10 C11 HF 121.1 . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 HF 121.1 . . ?
C11 C12 N3 128.0(2) . . ?
C13 C12 N3 110.3(2) . . ?
C13 C12 C11 121.7(2) . . ?
C8 C13 Co1 120.32(19) . . ?
C8 C13 C12 119.3(2) . . ?
C12 C13 Co1 120.40(18) . . ?
C15 C14 N3 133.3(2) . . ?
C19 C14 N3 105.0(2) . . ?
C19 C14 C15 121.6(2) . . ?
C14 C15 HG 121.7 . . ?
C16 C15 C14 116.5(2) . . ?
C16 C15 HG 121.7 . . ?
C15 C16 HH 119.0 . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 HH 119.0 . . ?
C16 C17 HI 119.2 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 HI 119.2 . . ?
C17 C18 HJ 121.7 . . ?
C19 C18 C17 116.7(3) . . ?
C19 C18 HJ 121.7 . . ?
C14 C19 N4 106.9(2) . . ?
C18 C19 N4 131.2(2) . . ?
C18 C19 C14 121.8(2) . . ?
N3 C20 Co1 113.37(17) . . ?
N4 C20 Co1 141.76(19) . . ?
N4 C20 N3 104.6(2) . . ?
C22 C21 N1 118.1(3) . . ?
C22 C21 C26 123.8(3) . . ?
C26 C21 N1 117.9(2) . . ?
C21 C22 C23 116.4(3) . . ?
C21 C22 C27 122.7(3) . . ?
C23 C22 C27 120.9(3) . . ?
C22 C23 HK 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 HK 119.3 . . ?
C23 C24 HL 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 HL 119.7 . . ?
C24 C25 HM 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 HM 119.4 . . ?
C21 C26 C30 122.7(2) . . ?
C25 C26 C21 116.6(3) . . ?
C25 C26 C30 120.7(3) . . ?
C22 C27 HN 107.7 . . ?
C22 C27 C28 113.0(3) . . ?
C22 C27 C29 110.4(3) . . ?
C28 C27 HN 107.7 . . ?
C28 C27 C29 110.3(3) . . ?
C29 C27 HN 107.7 . . ?
C27 C28 HO 109.5 . . ?
C27 C28 HP 109.5 . . ?
C27 C28 HQ 109.5 . . ?
HO C28 HP 109.5 . . ?
HO C28 HQ 109.5 . . ?
HP C28 HQ 109.5 . . ?
C27 C29 HR 109.5 . . ?
C27 C29 HS 109.5 . . ?
C27 C29 HT 109.5 . . ?
HR C29 HS 109.5 . . ?
HR C29 HT 109.5 . . ?
HS C29 HT 109.5 . . ?
C26 C30 HU 107.7 . . ?
C26 C30 C32 110.9(2) . . ?
C31 C30 C26 113.9(2) . . ?
C31 C30 HU 107.7 . . ?
C31 C30 C32 108.7(3) . . ?
C32 C30 HU 107.7 . . ?
C30 C31 HV 109.5 . . ?
C30 C31 HW 109.5 . . ?
C30 C31 HX 109.5 . . ?
HV C31 HW 109.5 . . ?
HV C31 HX 109.5 . . ?
HW C31 HX 109.5 . . ?
C30 C32 HY 109.5 . . ?
C30 C32 HZ 109.5 . . ?
C30 C32 H0AA 109.5 . . ?
HY C32 HZ 109.5 . . ?
HY C32 H0AA 109.5 . . ?
HZ C32 H0AA 109.5 . . ?
C34 C33 N4 118.3(2) . . ?
C38 C33 N4 118.7(2) . . ?
C38 C33 C34 122.9(3) . . ?
C33 C34 C39 121.8(2) . . ?
C35 C34 C33 117.7(3) . . ?
C35 C34 C39 120.6(3) . . ?
C34 C35 H1AA 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H1AA 119.6 . . ?
C35 C36 H2AA 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H2AA 119.9 . . ?
C36 C37 H3AA 119.3 . . ?
C36 C37 C38 121.5(3) . . ?
C38 C37 H3AA 119.3 . . ?
C33 C38 C37 116.9(3) . . ?
C33 C38 C42 122.2(3) . . ?
C37 C38 C42 120.8(3) . . ?
C34 C39 H4AA 107.7 . . ?
C34 C39 C41 110.7(3) . . ?
C40 C39 C34 113.1(3) . . ?
C40 C39 H4AA 107.7 . . ?
C40 C39 C41 109.7(3) . . ?
C41 C39 H4AA 107.7 . . ?
C39 C40 H5AA 109.5 . . ?
C39 C40 H6AA 109.5 . . ?
C39 C40 H7AA 109.5 . . ?
H5AA C40 H6AA 109.5 . . ?
H5AA C40 H7AA 109.5 . . ?
H6AA C40 H7AA 109.5 . . ?
C39 C41 H8AA 109.5 . . ?
C39 C41 H9AA 109.5 . . ?
C39 C41 H0BA 109.5 . . ?
H8AA C41 H9AA 109.5 . . ?
H8AA C41 H0BA 109.5 . . ?
H9AA C41 H0BA 109.5 . . ?
C38 C42 H1BA 108.1 . . ?
C38 C42 C43 110.6(3) . . ?
C38 C42 C44 112.4(3) . . ?
C43 C42 H1BA 108.1 . . ?
C44 C42 H1BA 108.1 . . ?
C44 C42 C43 109.5(2) . . ?
C42 C43 H2BA 109.5 . . ?
C42 C43 H3BA 109.5 . . ?
C42 C43 H4BA 109.5 . . ?
H2BA C43 H3BA 109.5 . . ?
H2BA C43 H4BA 109.5 . . ?
H3BA C43 H4BA 109.5 . . ?
C42 C44 H5BA 109.5 . . ?
C42 C44 H6BA 109.5 . . ?
C42 C44 H7BA 109.5 . . ?
H5BA C44 H6BA 109.5 . . ?
H5BA C44 H7BA 109.5 . . ?
H6BA C44 H7BA 109.5 . . ?
N5 C45 H8BA 118.2 . . ?
N5 C45 C46 123.7(3) . . ?
C46 C45 H8BA 118.2 . . ?
C45 C46 H9BA 120.4 . . ?
C47 C46 C45 119.2(3) . . ?
C47 C46 H9BA 120.4 . . ?
C46 C47 H0CA 120.9 . . ?
C46 C47 C48 118.3(3) . . ?
C48 C47 H0CA 120.9 . . ?
C47 C48 H1CA 120.4 . . ?
C47 C48 C49 119.3(3) . . ?
C49 C48 H1CA 120.4 . . ?
N5 C49 C48 123.6(3) . . ?
N5 C49 H2CA 118.2 . . ?
C48 C49 H2CA 118.2 . . ?
C51 C50 H50 119.0 . . ?
C51 C50 C55 122.0(14) . . ?
C55 C50 H50 119.0 . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.6(13) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 127.9 . . ?
C53 C52 C51 104.3(15) . . ?
C53 C52 H52 127.9 . . ?
C52 C53 H53 121.5 . . ?
C52 C53 C54 117.0(17) . . ?
C54 C53 H53 121.5 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(15) . . ?
C55 C54 H54 120.5 . . ?
C50 C55 C54 115.5(14) . . ?
C50 C55 H55 122.3 . . ?
C54 C55 H55 122.3 . . ?
C51A C50A H1 119.7 . . ?
C51A C50A C55A 120.5(9) . . ?
C55A C50A H1 119.7 . . ?
C50A C51A H2 121.8 . . ?
C50A C51A C52A 116.4(10) . . ?
C52A C51A H2 121.8 . . ?
C51A C52A H3 121.7 . . ?
C53A C52A C51A 116.7(12) . . ?
C53A C52A H3 121.7 . . ?
C52A C53A H4 122.3 . . ?
C52A C53A C54A 115.3(12) . . ?
C54A C53A H4 122.3 . . ?
C53A C54A H5 120.8 . . ?
C55A C54A C53A 118.3(10) . . ?
C55A C54A H5 120.8 . . ?
C50A C55A C54A 121.0(10) . . ?
C50A C55A H6 119.5 . . ?
C54A C55A H6 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C45 C46 -178.1(2) . . . . ?
Co1 N5 C49 C48 176.0(2) . . . . ?
Cl1 Co1 N5 C45 26.51(19) . . . . ?
Cl1 Co1 N5 C49 -150.74(19) . . . . ?
Cl1 Co1 C1 N1 -87.4(3) . . . . ?
Cl1 Co1 C1 N2 93.61(17) . . . . ?
Cl1 Co1 C13 C8 -96.42(19) . . . . ?
Cl1 Co1 C13 C12 83.50(19) . . . . ?
Cl1 Co1 C20 N3 -82.99(16) . . . . ?
Cl1 Co1 C20 N4 90.1(3) . . . . ?
Cl2 Co1 N5 C45 -153.50(19) . . . . ?
Cl2 Co1 N5 C49 29.3(2) . . . . ?
Cl2 Co1 C1 N1 95.6(3) . . . . ?
Cl2 Co1 C1 N2 -83.37(17) . . . . ?
Cl2 Co1 C13 C8 83.56(19) . . . . ?
Cl2 Co1 C13 C12 -96.52(19) . . . . ?
Cl2 Co1 C20 N3 93.98(16) . . . . ?
Cl2 Co1 C20 N4 -92.9(3) . . . . ?
N1 C2 C3 C4 179.6(3) . . . . ?
N1 C2 C7 N2 1.5(3) . . . . ?
N1 C2 C7 C6 -178.9(2) . . . . ?
N1 C21 C22 C23 -178.4(2) . . . . ?
N1 C21 C22 C27 -1.9(4) . . . . ?
N1 C21 C26 C25 177.4(2) . . . . ?
N1 C21 C26 C30 -2.0(4) . . . . ?
N2 C8 C9 C10 175.8(2) . . . . ?
N2 C8 C13 Co1 4.5(3) . . . . ?
N2 C8 C13 C12 -175.4(2) . . . . ?
N3 C12 C13 Co1 0.8(3) . . . . ?
N3 C12 C13 C8 -179.3(2) . . . . ?
N3 C14 C15 C16 178.3(3) . . . . ?
N3 C14 C19 N4 -0.9(3) . . . . ?
N3 C14 C19 C18 -179.7(2) . . . . ?
N4 C33 C34 C35 175.7(2) . . . . ?
N4 C33 C34 C39 -3.7(4) . . . . ?
N4 C33 C38 C37 -177.0(2) . . . . ?
N4 C33 C38 C42 0.9(4) . . . . ?
N5 Co1 C1 N1 3.0(3) . . . . ?
N5 Co1 C1 N2 -175.93(17) . . . . ?
N5 Co1 C13 C8 -142(7) . . . . ?
N5 Co1 C13 C12 38(7) . . . . ?
N5 Co1 C20 N3 -172.82(17) . . . . ?
N5 Co1 C20 N4 0.3(3) . . . . ?
N5 C45 C46 C47 2.1(4) . . . . ?
C1 Co1 N5 C45 -64.6(2) . . . . ?
C1 Co1 N5 C49 118.1(2) . . . . ?
C1 Co1 C13 C8 -5.2(2) . . . . ?
C1 Co1 C13 C12 174.7(2) . . . . ?
C1 Co1 C20 N3 3.5(4) . . . . ?
C1 Co1 C20 N4 176.6(3) . . . . ?
C1 N1 C2 C3 177.7(3) . . . . ?
C1 N1 C2 C7 -1.6(3) . . . . ?
C1 N1 C21 C22 -93.9(3) . . . . ?
C1 N1 C21 C26 90.6(3) . . . . ?
C1 N2 C7 C2 -1.0(3) . . . . ?
C1 N2 C7 C6 179.5(3) . . . . ?
C1 N2 C8 C9 -178.1(2) . . . . ?
C1 N2 C8 C13 -0.3(3) . . . . ?
C2 N1 C1 Co1 -178.0(2) . . . . ?
C2 N1 C1 N2 1.0(3) . . . . ?
C2 N1 C21 C22 93.4(3) . . . . ?
C2 N1 C21 C26 -82.0(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C7 N2 -177.8(3) . . . . ?
C3 C2 C7 C6 1.7(4) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 N2 178.6(3) . . . . ?
C5 C6 C7 C2 -0.8(4) . . . . ?
C7 N2 C1 Co1 179.34(16) . . . . ?
C7 N2 C1 N1 0.0(3) . . . . ?
C7 N2 C8 C9 -1.8(4) . . . . ?
C7 N2 C8 C13 176.0(2) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C8 N2 C1 Co1 -3.6(3) . . . . ?
C8 N2 C1 N1 177.1(2) . . . . ?
C8 N2 C7 C2 -177.4(2) . . . . ?
C8 N2 C7 C6 3.1(5) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C8 C13 Co1 -177.47(19) . . . . ?
C9 C8 C13 C12 2.6(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 N3 176.9(2) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 Co1 178.73(19) . . . . ?
C11 C12 C13 C8 -1.4(4) . . . . ?
C12 N3 C14 C15 6.6(5) . . . . ?
C12 N3 C14 C19 -176.1(2) . . . . ?
C12 N3 C20 Co1 -8.3(3) . . . . ?
C12 N3 C20 N4 176.1(2) . . . . ?
C13 Co1 N5 C45 72(7) . . . . ?
C13 Co1 N5 C49 -105(7) . . . . ?
C13 Co1 C1 N1 -176.5(3) . . . . ?
C13 Co1 C1 N2 4.58(17) . . . . ?
C13 Co1 C20 N3 6.67(17) . . . . ?
C13 Co1 C20 N4 179.8(3) . . . . ?
C13 C8 C9 C10 -1.8(4) . . . . ?
C14 N3 C12 C11 5.5(4) . . . . ?
C14 N3 C12 C13 -176.7(2) . . . . ?
C14 N3 C20 Co1 173.10(16) . . . . ?
C14 N3 C20 N4 -2.5(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C14 C19 N4 176.8(2) . . . . ?
C15 C14 C19 C18 -1.9(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 N4 -177.3(3) . . . . ?
C17 C18 C19 C14 1.2(4) . . . . ?
C19 N4 C20 Co1 -171.6(2) . . . . ?
C19 N4 C20 N3 1.9(3) . . . . ?
C19 N4 C33 C34 -90.0(3) . . . . ?
C19 N4 C33 C38 85.2(3) . . . . ?
C19 C14 C15 C16 1.3(4) . . . . ?
C20 Co1 N5 C45 114.0(2) . . . . ?
C20 Co1 N5 C49 -63.2(2) . . . . ?
C20 Co1 C1 N1 -173.3(3) . . . . ?
C20 Co1 C1 N2 7.8(4) . . . . ?
C20 Co1 C13 C8 176.0(2) . . . . ?
C20 Co1 C13 C12 -4.13(19) . . . . ?
C20 N3 C12 C11 -172.7(2) . . . . ?
C20 N3 C12 C13 5.1(3) . . . . ?
C20 N3 C14 C15 -175.2(3) . . . . ?
C20 N3 C14 C19 2.2(3) . . . . ?
C20 N4 C19 C14 -0.6(3) . . . . ?
C20 N4 C19 C18 178.0(3) . . . . ?
C20 N4 C33 C34 86.3(3) . . . . ?
C20 N4 C33 C38 -98.5(3) . . . . ?
C21 N1 C1 Co1 8.7(5) . . . . ?
C21 N1 C1 N2 -172.3(2) . . . . ?
C21 N1 C2 C3 -8.5(4) . . . . ?
C21 N1 C2 C7 172.2(2) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C21 C22 C27 C28 126.5(3) . . . . ?
C21 C22 C27 C29 -109.5(3) . . . . ?
C21 C26 C30 C31 -138.5(3) . . . . ?
C21 C26 C30 C32 98.4(3) . . . . ?
C22 C21 C26 C25 2.2(4) . . . . ?
C22 C21 C26 C30 -177.1(3) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C22 C27 C28 -57.1(4) . . . . ?
C23 C22 C27 C29 66.9(4) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C24 C25 C26 C30 180.0(3) . . . . ?
C25 C26 C30 C31 42.2(4) . . . . ?
C25 C26 C30 C32 -80.9(3) . . . . ?
C26 C21 C22 C23 -3.3(4) . . . . ?
C26 C21 C22 C27 173.3(3) . . . . ?
C27 C22 C23 C24 -175.0(3) . . . . ?
C33 N4 C19 C14 176.2(2) . . . . ?
C33 N4 C19 C18 -5.1(4) . . . . ?
C33 N4 C20 Co1 11.8(4) . . . . ?
C33 N4 C20 N3 -174.7(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C33 C34 C39 C40 -143.2(3) . . . . ?
C33 C34 C39 C41 93.3(3) . . . . ?
C33 C38 C42 C43 -109.0(3) . . . . ?
C33 C38 C42 C44 128.3(3) . . . . ?
C34 C33 C38 C37 -2.0(4) . . . . ?
C34 C33 C38 C42 175.9(2) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C34 C39 C40 37.5(4) . . . . ?
C35 C34 C39 C41 -86.0(3) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C36 C37 C38 C33 2.0(4) . . . . ?
C36 C37 C38 C42 -175.9(3) . . . . ?
C37 C38 C42 C43 68.8(4) . . . . ?
C37 C38 C42 C44 -54.0(4) . . . . ?
C38 C33 C34 C35 0.7(4) . . . . ?
C38 C33 C34 C39 -178.7(2) . . . . ?
C39 C34 C35 C36 -179.9(3) . . . . ?
C45 N5 C49 C48 -1.4(4) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
C46 C47 C48 C49 -0.8(4) . . . . ?
C47 C48 C49 N5 2.2(4) . . . . ?
C49 N5 C45 C46 -0.7(4) . . . . ?
C50 C51 C52 C53 38(3) . . . . ?
C51 C50 C55 C54 -4(3) . . . . ?
C51 C52 C53 C54 -50(3) . . . . ?
C52 C53 C54 C55 41(3) . . . . ?
C53 C54 C55 C50 -10(3) . . . . ?
C55 C50 C51 C52 -12(3) . . . . ?
C50A C51A C52A C53A -34(2) . . . . ?
C51A C50A C55A C54A 7(2) . . . . ?
C51A C52A C53A C54A 41(3) . . . . ?
C52A C53A C54A C55A -24(3) . . . . ?
C53A C54A C55A C50A 0(3) . . . . ?
C55A C50A C51A C52A 10(2) . . . . ?
_olex2_submission_special_instructions 'No special instructions were received'
