# 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_ncallyl
_database_code_depnum_ccdc_archive 'CCDC 1411051'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C47 H34 N4'
_chemical_formula_sum            'C47 H34 N4'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         654.78

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_int_tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_chemical_absolute_configuration ?

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

_cell_length_a                   10.3132(11)
_cell_length_b                   12.5813(11)
_cell_length_c                   14.2170(13)
_cell_angle_alpha                95.914(7)
_cell_angle_beta                 107.501(9)
_cell_angle_gamma                98.169(8)
_cell_volume                     1720.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2880
_cell_measurement_theta_min      3.4110
_cell_measurement_theta_max      28.6530
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14845
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         29.39
_reflns_number_total             7950
_reflns_number_gt                4858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0983P)²+0.2064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7950
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5859(2) 0.36065(16) 0.24113(16) 0.0300(5) Uani 1 1 d . . .
N2 N 0.3958(2) 0.49746(16) 0.14339(18) 0.0288(5) Uani 1 1 d . . .
H2A H 0.456(3) 0.502(2) 0.204(2) 0.038(8) Uiso 1 1 d . . .
N3 N 0.4774(2) 0.65497(15) 0.32898(16) 0.0289(5) Uani 1 1 d . . .
N4 N 0.7362(2) 0.55092(16) 0.58705(16) 0.0328(5) Uani 1 1 d . . .
C1 C 0.6865(3) 0.30968(19) 0.2985(2) 0.0291(6) Uani 1 1 d . . .
C2 C 0.7072(3) 0.2188(2) 0.2362(2) 0.0318(6) Uani 1 1 d . . .
H2B H 0.7713 0.1717 0.2567 0.038 Uiso 1 1 calc R . .
C3 C 0.6193(3) 0.2140(2) 0.1451(2) 0.0336(6) Uani 1 1 d . . .
H3B H 0.6088 0.1630 0.0880 0.040 Uiso 1 1 calc R . .
C4 C 0.5417(3) 0.30233(19) 0.1493(2) 0.0295(6) Uani 1 1 d . . .
C5 C 0.4330(3) 0.32146(19) 0.0672(2) 0.0295(6) Uani 1 1 d . . .
C6 C 0.3649(3) 0.40993(18) 0.06730(19) 0.0287(6) Uani 1 1 d . . .
C7 C 0.2465(3) 0.4266(2) -0.0092(2) 0.0344(6) Uani 1 1 d . . .
H7A H 0.2018 0.3801 -0.0711 0.041 Uiso 1 1 calc R . .
C8 C 0.2085(3) 0.5185(2) 0.0206(2) 0.0344(6) Uani 1 1 d . . .
H8A H 0.1318 0.5471 -0.0166 0.041 Uiso 1 1 calc R . .
C9 C 0.3015(3) 0.56666(19) 0.1169(2) 0.0290(6) Uani 1 1 d . . .
C10 C 0.2983(3) 0.66413(19) 0.17228(19) 0.0281(6) Uani 1 1 d . . .
C11 C 0.3881(3) 0.70830(18) 0.2701(2) 0.0280(6) Uani 1 1 d . . .
C12 C 0.3988(3) 0.8184(2) 0.3201(2) 0.0333(6) Uani 1 1 d . . .
H12A H 0.3471 0.8716 0.2941 0.040 Uiso 1 1 calc R . .
C13 C 0.4955(3) 0.8295(2) 0.4092(2) 0.0343(6) Uani 1 1 d . . .
H13A H 0.5269 0.8927 0.4584 0.041 Uiso 1 1 calc R . .
C14 C 0.5442(3) 0.72589(19) 0.4169(2) 0.0291(6) Uani 1 1 d . . .
C15 C 0.6392(3) 0.70161(19) 0.5009(2) 0.0283(6) Uani 1 1 d . . .
C16 C 0.6865(3) 0.59975(19) 0.50080(19) 0.0290(6) Uani 1 1 d . . .
C17 C 0.6869(3) 0.52854(19) 0.4211(2) 0.0286(6) Uani 1 1 d . . .
H17A H 0.6582 0.5397 0.3534 0.034 Uiso 1 1 calc R . .
C18 C 0.7367(3) 0.43604(19) 0.45554(19) 0.0290(6) Uani 1 1 d . . .
C19 C 0.7638(3) 0.4544(2) 0.5588(2) 0.0338(6) Uani 1 1 d . . .
H19A H 0.7972 0.4051 0.6027 0.041 Uiso 1 1 calc R . .
C20 C 0.7521(3) 0.33928(19) 0.4003(2) 0.0293(6) Uani 1 1 d . . .
C21 C 0.3860(3) 0.23935(19) -0.0250(2) 0.0298(6) Uani 1 1 d . . .
C22 C 0.3420(3) 0.1300(2) -0.0214(2) 0.0336(6) Uani 1 1 d . . .
H22A H 0.3415 0.1081 0.0405 0.040 Uiso 1 1 calc R . .
C23 C 0.2994(3) 0.0534(2) -0.1062(2) 0.0387(7) Uani 1 1 d . . .
H23A H 0.2692 -0.0204 -0.1021 0.046 Uiso 1 1 calc R . .
C24 C 0.2999(3) 0.0828(2) -0.1975(2) 0.0382(7) Uani 1 1 d . . .
H24A H 0.2709 0.0297 -0.2558 0.046 Uiso 1 1 calc R . .
C25 C 0.3433(3) 0.1906(2) -0.2024(2) 0.0386(7) Uani 1 1 d . . .
H25A H 0.3444 0.2116 -0.2644 0.046 Uiso 1 1 calc R . .
C26 C 0.3850(3) 0.2682(2) -0.1177(2) 0.0339(6) Uani 1 1 d . . .
H26A H 0.4134 0.3420 -0.1226 0.041 Uiso 1 1 calc R . .
C27 C 0.1921(3) 0.72810(19) 0.1232(2) 0.0290(6) Uani 1 1 d . . .
C28 C 0.1876(3) 0.7618(2) 0.0325(2) 0.0360(6) Uani 1 1 d . . .
H28A H 0.2539 0.7452 0.0019 0.043 Uiso 1 1 calc R . .
C29 C 0.0873(3) 0.8196(2) -0.0142(2) 0.0404(7) Uani 1 1 d . . .
H29A H 0.0851 0.8417 -0.0765 0.048 Uiso 1 1 calc R . .
C30 C -0.0082(3) 0.8446(2) 0.0298(2) 0.0405(7) Uani 1 1 d . . .
H30A H -0.0768 0.8838 -0.0022 0.049 Uiso 1 1 calc R . .
C31 C -0.0046(3) 0.8127(2) 0.1210(2) 0.0369(7) Uani 1 1 d . . .
H31A H -0.0703 0.8306 0.1518 0.044 Uiso 1 1 calc R . .
C32 C 0.0949(3) 0.7549(2) 0.1670(2) 0.0335(6) Uani 1 1 d . . .
H32A H 0.0968 0.7332 0.2294 0.040 Uiso 1 1 calc R . .
C33 C 0.6902(3) 0.78451(18) 0.59319(19) 0.0285(6) Uani 1 1 d . . .
C34 C 0.5975(3) 0.8189(2) 0.6384(2) 0.0356(6) Uani 1 1 d . . .
H34A H 0.5014 0.7907 0.6090 0.043 Uiso 1 1 calc R . .
C35 C 0.6427(3) 0.8932(2) 0.7249(2) 0.0408(7) Uani 1 1 d . . .
H35A H 0.5783 0.9150 0.7553 0.049 Uiso 1 1 calc R . .
C36 C 0.7816(3) 0.9358(2) 0.7672(2) 0.0454(8) Uani 1 1 d . . .
H36A H 0.8130 0.9873 0.8267 0.054 Uiso 1 1 calc R . .
C37 C 0.8760(3) 0.9036(2) 0.7231(2) 0.0430(7) Uani 1 1 d . . .
H37A H 0.9715 0.9340 0.7519 0.052 Uiso 1 1 calc R . .
C38 C 0.8311(3) 0.8272(2) 0.6374(2) 0.0338(6) Uani 1 1 d . . .
H38A H 0.8961 0.8038 0.6085 0.041 Uiso 1 1 calc R . .
C39 C 0.8380(3) 0.26839(19) 0.45961(19) 0.0296(6) Uani 1 1 d . . .
C40 C 0.9687(3) 0.3101(2) 0.5268(2) 0.0389(7) Uani 1 1 d . . .
H40A H 1.0065 0.3846 0.5317 0.047 Uiso 1 1 calc R . .
C41 C 1.0459(3) 0.2458(2) 0.5871(2) 0.0453(8) Uani 1 1 d . . .
H41A H 1.1353 0.2763 0.6323 0.054 Uiso 1 1 calc R . .
C42 C 0.9918(3) 0.1375(2) 0.5809(2) 0.0463(8) Uani 1 1 d . . .
H42A H 1.0433 0.0932 0.6224 0.056 Uiso 1 1 calc R . .
C43 C 0.8629(3) 0.0940(2) 0.5143(2) 0.0463(8) Uani 1 1 d . . .
H43A H 0.8261 0.0194 0.5099 0.056 Uiso 1 1 calc R . .
C44 C 0.7859(3) 0.1571(2) 0.4535(2) 0.0377(7) Uani 1 1 d . . .
H44A H 0.6976 0.1254 0.4074 0.045 Uiso 1 1 calc R . .
C45 C 0.7357(3) 0.5804(2) 0.6895(2) 0.0411(7) Uani 1 1 d . . .
H45A H 0.6820 0.5187 0.7077 0.049 Uiso 1 1 calc R . .
H45B H 0.6883 0.6432 0.6921 0.049 Uiso 1 1 calc R . .
C46 C 0.8771(4) 0.6086(2) 0.7644(3) 0.0529(9) Uani 1 1 d . . .
H46A H 0.8817 0.6327 0.8311 0.064 Uiso 1 1 calc R . .
C47 C 0.9952(4) 0.6042(3) 0.7495(3) 0.0649(10) Uani 1 1 d . . .
H47C H 0.9974 0.5808 0.6844 0.078 Uiso 1 1 calc R . .
H47A H 1.0790 0.6245 0.8038 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.341(3) . ?
N1 C1 1.393(3) . ?
N2 C9 1.390(3) . ?
N2 C6 1.390(3) . ?
N2 H2A 0.88(3) . ?
N3 C11 1.351(3) . ?
N3 C14 1.382(3) . ?
N4 C19 1.336(3) . ?
N4 C16 1.418(3) . ?
N4 C45 1.467(3) . ?
C1 C20 1.386(4) . ?
C1 C2 1.453(4) . ?
C2 C3 1.329(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.465(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.424(4) . ?
C5 C6 1.398(3) . ?
C5 C21 1.489(4) . ?
C6 C7 1.428(4) . ?
C7 C8 1.341(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.427(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(4) . ?
C10 C11 1.422(4) . ?
C10 C27 1.497(3) . ?
C11 C12 1.464(3) . ?
C12 C13 1.336(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.465(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(4) . ?
C15 C16 1.435(3) . ?
C15 C33 1.494(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.412(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(4) . ?
C18 C20 1.434(3) . ?
C19 H19A 0.9500 . ?
C20 C39 1.490(3) . ?
C21 C22 1.398(3) . ?
C21 C26 1.400(4) . ?
C22 C23 1.376(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(4) . ?
C27 C32 1.390(4) . ?
C28 C29 1.393(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.370(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.385(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(4) . ?
C33 C38 1.398(4) . ?
C34 C35 1.378(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C44 1.410(3) . ?
C40 C41 1.393(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.381(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.493(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.306(5) . ?
C46 H46A 0.9500 . ?
C47 H47C 0.9500 . ?
C47 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
C4 N1 C1 105.7(2) . . ?
C9 N2 C6 109.7(2) . . ?
C9 N2 H2A 124.7(19) . . ?
C6 N2 H2A 124.6(18) . . ?
C11 N3 C14 106.2(2) . . ?
C19 N4 C16 108.4(2) . . ?
C19 N4 C45 120.0(2) . . ?
C16 N4 C45 130.5(2) . . ?
C20 C1 N1 124.6(2) . . ?
C20 C1 C2 125.6(2) . . ?
N1 C1 C2 109.7(2) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2B 126.6 . . ?
C1 C2 H2B 126.6 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3B 126.5 . . ?
C4 C3 H3B 126.5 . . ?
N1 C4 C5 125.2(2) . . ?
N1 C4 C3 110.6(2) . . ?
C5 C4 C3 124.1(2) . . ?
C6 C5 C4 125.0(2) . . ?
C6 C5 C21 117.6(2) . . ?
C4 C5 C21 117.3(2) . . ?
C5 C6 N2 126.9(2) . . ?
C5 C6 C7 126.9(2) . . ?
N2 C6 C7 106.1(2) . . ?
C8 C7 C6 108.9(2) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
C7 C8 C9 109.2(2) . . ?
C7 C8 H8A 125.4 . . ?
C9 C8 H8A 125.4 . . ?
C10 C9 N2 127.4(2) . . ?
C10 C9 C8 126.6(2) . . ?
N2 C9 C8 106.0(2) . . ?
C9 C10 C11 125.8(2) . . ?
C9 C10 C27 116.8(2) . . ?
C11 C10 C27 117.4(2) . . ?
N3 C11 C10 124.6(2) . . ?
N3 C11 C12 110.7(2) . . ?
C10 C11 C12 124.7(2) . . ?
C13 C12 C11 106.6(2) . . ?
C13 C12 H12A 126.7 . . ?
C11 C12 H12A 126.7 . . ?
C12 C13 C14 107.2(2) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
N3 C14 C15 125.4(2) . . ?
N3 C14 C13 109.3(2) . . ?
C15 C14 C13 125.2(2) . . ?
C14 C15 C16 121.8(2) . . ?
C14 C15 C33 118.1(2) . . ?
C16 C15 C33 120.2(2) . . ?
C17 C16 N4 106.6(2) . . ?
C17 C16 C15 128.7(2) . . ?
N4 C16 C15 124.6(2) . . ?
C16 C17 C18 109.3(2) . . ?
C16 C17 H17A 125.4 . . ?
C18 C17 H17A 125.4 . . ?
C19 C18 C17 105.3(2) . . ?
C19 C18 C20 124.9(2) . . ?
C17 C18 C20 129.7(2) . . ?
N4 C19 C18 110.4(2) . . ?
N4 C19 H19A 124.8 . . ?
C18 C19 H19A 124.8 . . ?
C1 C20 C18 122.6(2) . . ?
C1 C20 C39 121.2(2) . . ?
C18 C20 C39 116.1(2) . . ?
C22 C21 C26 117.7(2) . . ?
C22 C21 C5 120.7(2) . . ?
C26 C21 C5 121.7(2) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C28 C27 C32 118.2(2) . . ?
C28 C27 C10 120.9(2) . . ?
C32 C27 C10 120.9(2) . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C27 C32 C31 120.9(3) . . ?
C27 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C38 118.6(2) . . ?
C34 C33 C15 120.2(2) . . ?
C38 C33 C15 121.2(2) . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34A 119.4 . . ?
C35 C34 H34A 119.4 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
C37 C38 C33 120.2(3) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C40 C39 C44 117.4(2) . . ?
C40 C39 C20 121.5(2) . . ?
C44 C39 C20 121.0(2) . . ?
C39 C40 C41 121.9(3) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 H43A 119.4 . . ?
C44 C43 H43A 119.4 . . ?
C43 C44 C39 120.3(3) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
N4 C45 C46 113.4(3) . . ?
N4 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
N4 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 127.9(3) . . ?
C47 C46 H46A 116.1 . . ?
C45 C46 H46A 116.1 . . ?
C46 C47 H47C 120.0 . . ?
C46 C47 H47A 120.0 . . ?
H47C C47 H47A 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.837
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_znoac
_database_code_depnum_ccdc_archive 'CCDC 1411052'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C47 H33 Cl N4 Zn'
_chemical_formula_sum            'C47 H33 Cl N4 Zn'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         754.59

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_chemical_absolute_configuration ?

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

_cell_length_a                   15.4231(12)
_cell_length_b                   16.2904(11)
_cell_length_c                   15.8389(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.602(11)
_cell_angle_gamma                90.00
_cell_volume                     3588.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4812
_cell_measurement_theta_min      3.6880
_cell_measurement_theta_max      29.3810
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96244
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17264
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         29.33
_reflns_number_total             8447
_reflns_number_gt                6567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0479P)²+7.2085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8447
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.22552(2) 0.38776(2) 0.97100(2) 0.02281(11) Uani 1 1 d . A .
Cl Cl 0.26504(7) 0.50337(5) 1.05752(6) 0.0371(2) Uani 1 1 d . . .
N1 N 0.07535(18) 0.37470(16) 0.92327(17) 0.0244(5) Uani 1 1 d . . .
N2 N 0.24600(17) 0.27834(16) 1.03438(17) 0.0217(5) Uani 1 1 d . . .
N3 N 0.34320(18) 0.36428(17) 0.93911(17) 0.0255(6) Uani 1 1 d . . .
N4 N 0.2204(3) 0.5872(2) 0.8248(2) 0.0439(8) Uani 1 1 d . . .
C1 C -0.0006(2) 0.4269(2) 0.8694(2) 0.0287(7) Uani 1 1 d . A .
C2 C -0.0887(2) 0.3959(2) 0.8680(2) 0.0333(8) Uani 1 1 d . . .
H2A H -0.1508 0.4192 0.8354 0.040 Uiso 1 1 calc R . .
C3 C -0.0669(2) 0.3284(2) 0.9209(2) 0.0337(8) Uani 1 1 d . . .
H3A H -0.1108 0.2949 0.9329 0.040 Uiso 1 1 calc R . .
C4 C 0.0357(2) 0.3157(2) 0.9568(2) 0.0262(6) Uani 1 1 d . . .
C5 C 0.0841(2) 0.2523(2) 1.0210(2) 0.0275(7) Uani 1 1 d . . .
C6 C 0.1821(2) 0.23662(19) 1.0568(2) 0.0245(6) Uani 1 1 d . . .
C7 C 0.2295(2) 0.1681(2) 1.1168(2) 0.0291(7) Uani 1 1 d . . .
H7A H 0.2019 0.1307 1.1443 0.035 Uiso 1 1 calc R . .
C8 C 0.3210(2) 0.1676(2) 1.1263(2) 0.0280(7) Uani 1 1 d . . .
H8A H 0.3699 0.1296 1.1619 0.034 Uiso 1 1 calc R . .
C9 C 0.3304(2) 0.23546(19) 1.0721(2) 0.0235(6) Uani 1 1 d . . .
C10 C 0.4085(2) 0.2486(2) 1.0513(2) 0.0252(6) Uani 1 1 d . . .
C11 C 0.4102(2) 0.3061(2) 0.9851(2) 0.0267(7) Uani 1 1 d . . .
C12 C 0.4873(2) 0.3094(2) 0.9561(2) 0.0347(8) Uani 1 1 d . . .
H12A H 0.5422 0.2748 0.9776 0.042 Uiso 1 1 calc R . .
C13 C 0.4670(2) 0.3703(2) 0.8933(2) 0.0369(8) Uani 1 1 d . . .
H13A H 0.5042 0.3863 0.8614 0.044 Uiso 1 1 calc R . .
C14 C 0.3776(2) 0.4068(2) 0.8834(2) 0.0304(7) Uani 1 1 d . A .
C15 C 0.3359(2) 0.4758(2) 0.8302(2) 0.0301(7) Uani 1 1 d . . .
C16 C 0.2439(2) 0.5041(2) 0.8202(2) 0.0296(7) Uani 1 1 d . A .
C17 C 0.1651(2) 0.4592(2) 0.8141(2) 0.0250(6) Uani 1 1 d . . .
H17A H 0.150(3) 0.398(2) 0.798(2) 0.032(10) Uiso 1 1 d . . .
C18 C 0.0962(2) 0.5139(2) 0.8170(2) 0.0295(7) Uani 1 1 d . A .
C19 C 0.1347(3) 0.5924(2) 0.8231(3) 0.0382(8) Uani 1 1 d . A .
C20 C 0.0082(2) 0.4965(2) 0.8239(2) 0.0295(7) Uani 1 1 d . . .
C21 C 0.0245(2) 0.1990(3) 1.0526(3) 0.0414(9) Uani 1 1 d . . .
C22 C 0.0199(3) 0.2174(3) 1.1380(3) 0.0567(13) Uani 1 1 d . . .
H22A H 0.0573 0.2615 1.1753 0.068 Uiso 1 1 calc R . .
C23 C -0.0374(3) 0.1730(4) 1.1683(4) 0.0670(15) Uani 1 1 d . . .
H23A H -0.0423 0.1875 1.2242 0.080 Uiso 1 1 calc R . .
C24 C -0.0872(4) 0.1074(3) 1.1154(4) 0.0683(16) Uani 1 1 d . . .
H24A H -0.1259 0.0759 1.1364 0.082 Uiso 1 1 calc R . .
C25 C -0.0835(3) 0.0851(3) 1.0331(4) 0.0631(13) Uani 1 1 d . . .
H25A H -0.1178 0.0386 0.9986 0.076 Uiso 1 1 calc R . .
C26 C -0.0263(3) 0.1341(3) 1.0010(4) 0.0583(12) Uani 1 1 d . . .
H26A H -0.0241 0.1212 0.9435 0.070 Uiso 1 1 calc R . .
C27 C 0.4927(2) 0.1920(2) 1.0972(2) 0.0269(7) Uani 1 1 d . . .
C28 C 0.5526(3) 0.1986(3) 1.1916(3) 0.0431(9) Uani 1 1 d . . .
H28A H 0.5438 0.2422 1.2270 0.052 Uiso 1 1 calc R . .
C29 C 0.6260(3) 0.1417(3) 1.2353(3) 0.0523(11) Uani 1 1 d . . .
H29A H 0.6664 0.1465 1.3004 0.063 Uiso 1 1 calc R . .
C30 C 0.6406(3) 0.0790(3) 1.1856(3) 0.0450(10) Uani 1 1 d . . .
H30A H 0.6911 0.0408 1.2156 0.054 Uiso 1 1 calc R . .
C31 C 0.5814(3) 0.0719(2) 1.0916(3) 0.0422(9) Uani 1 1 d . . .
H31A H 0.5912 0.0288 1.0562 0.051 Uiso 1 1 calc R . .
C32 C 0.5074(2) 0.1275(2) 1.0484(3) 0.0353(8) Uani 1 1 d . . .
H32A H 0.4659 0.1212 0.9838 0.042 Uiso 1 1 calc R . .
C33 C 0.3844(2) 0.5219(2) 0.7818(2) 0.0292(7) Uani 1 1 d . A .
C34 C 0.4812(3) 0.5435(2) 0.8244(3) 0.0367(8) Uani 1 1 d . . .
H34A H 0.5195 0.5290 0.8879 0.044 Uiso 1 1 calc R A .
C35 C 0.5219(3) 0.5860(3) 0.7749(3) 0.0447(10) Uani 1 1 d . A .
H35A H 0.5879 0.6010 0.8050 0.054 Uiso 1 1 calc R . .
C36 C 0.4683(4) 0.6067(3) 0.6832(3) 0.0516(11) Uani 1 1 d . . .
H36A H 0.4971 0.6349 0.6494 0.062 Uiso 1 1 calc R A .
C37 C 0.3726(4) 0.5864(3) 0.6403(3) 0.0529(11) Uani 1 1 d . A .
H37A H 0.3353 0.6011 0.5767 0.063 Uiso 1 1 calc R . .
C38 C 0.3298(3) 0.5449(2) 0.6887(2) 0.0413(9) Uani 1 1 d . . .
H38A H 0.2633 0.5321 0.6584 0.050 Uiso 1 1 calc R A .
C39 C -0.0729(2) 0.5543(2) 0.7817(2) 0.0310(7) Uani 1 1 d . A .
C40 C -0.0919(3) 0.5896(3) 0.6946(3) 0.0448(10) Uani 1 1 d . . .
H40A H -0.0514 0.5773 0.6650 0.054 Uiso 1 1 calc R A .
C41 C -0.1692(3) 0.6421(3) 0.6514(3) 0.0547(12) Uani 1 1 d . A .
H41A H -0.1809 0.6662 0.5929 0.066 Uiso 1 1 calc R . .
C42 C -0.2297(3) 0.6597(3) 0.6930(3) 0.0482(10) Uani 1 1 d . . .
H42A H -0.2838 0.6945 0.6623 0.058 Uiso 1 1 calc R A .
C43 C -0.2110(3) 0.6265(2) 0.7789(3) 0.0376(8) Uani 1 1 d . A .
H43A H -0.2521 0.6388 0.8078 0.045 Uiso 1 1 calc R . .
C44 C -0.1331(2) 0.5753(2) 0.8235(2) 0.0320(7) Uani 1 1 d . . .
H44A H -0.1202 0.5540 0.8836 0.038 Uiso 1 1 calc R A .
C45 C 0.2784(4) 0.6609(4) 0.8394(5) 0.0529(16) Uani 0.674(5) 1 d P A 1
H45A H 0.2631 0.6856 0.7775 0.063 Uiso 0.674(5) 1 calc PR A 1
H45B H 0.3469 0.6443 0.8668 0.063 Uiso 0.674(5) 1 calc PR A 1
C46 C 0.2673(4) 0.7250(4) 0.8997(6) 0.0540(17) Uani 0.674(5) 1 d P A 1
H46A H 0.2645 0.7796 0.8776 0.065 Uiso 0.674(5) 1 calc PR A 1
C47 C 0.2608(5) 0.7183(7) 0.9776(7) 0.071(2) Uani 0.674(5) 1 d P A 1
H47A H 0.2630 0.6656 1.0042 0.085 Uiso 0.674(5) 1 calc PR A 1
H47B H 0.2538 0.7660 1.0085 0.085 Uiso 0.674(5) 1 calc PR A 1
C45' C 0.1281(9) 0.6683(8) 0.8596(11) 0.0529(16) Uani 0.326(5) 1 d P A 2
C46' C 0.2188(11) 0.7054(9) 0.9479(13) 0.0540(17) Uani 0.326(5) 1 d P A 2
H46B H 0.2453 0.6798 1.0077 0.065 Uiso 0.326(5) 1 calc PR A 2
C47' C 0.2556(10) 0.7788(13) 0.9297(14) 0.071(2) Uani 0.326(5) 1 d P A 2
H47C H 0.2270 0.8024 0.8689 0.085 Uiso 0.326(5) 1 calc PR A 2
H47E H 0.3092 0.8047 0.9782 0.085 Uiso 0.326(5) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N2 2.003(3) . ?
Zn N1 2.114(3) . ?
Zn N3 2.118(3) . ?
Zn Cl 2.2527(9) . ?
Zn C17 2.529(3) . ?
N1 C4 1.365(4) . ?
N1 C1 1.400(4) . ?
N2 C6 1.365(4) . ?
N2 C9 1.367(4) . ?
N3 C11 1.359(4) . ?
N3 C14 1.395(4) . ?
N4 C19 1.313(5) . ?
N4 C16 1.411(5) . ?
N4 C45 1.455(6) . ?
C1 C20 1.382(5) . ?
C1 C2 1.440(5) . ?
C2 C3 1.334(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.447(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(4) . ?
C5 C6 1.389(4) . ?
C5 C21 1.499(5) . ?
C6 C7 1.444(4) . ?
C7 C8 1.353(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.446(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.395(4) . ?
C10 C11 1.416(4) . ?
C10 C27 1.499(4) . ?
C11 C12 1.448(4) . ?
C12 C13 1.342(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.446(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(5) . ?
C15 C16 1.434(5) . ?
C15 C33 1.485(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.403(5) . ?
C17 H17A 1.03(4) . ?
C18 C19 1.396(5) . ?
C18 C20 1.436(5) . ?
C19 C45' 1.387(13) . ?
C20 C39 1.476(4) . ?
C21 C26 1.358(6) . ?
C21 C22 1.417(6) . ?
C22 C23 1.380(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.436(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(5) . ?
C27 C32 1.381(5) . ?
C28 C29 1.394(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.365(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(5) . ?
C33 C38 1.397(5) . ?
C34 C35 1.384(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.367(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.372(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.395(5) . ?
C39 C40 1.404(5) . ?
C40 C41 1.384(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.384(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(5) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.474(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.284(11) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?
C45' C46' 1.61(2) . ?
C46' C47' 1.41(3) . ?
C46' H46B 0.9500 . ?
C47' H47C 0.9500 . ?
C47' H47E 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
N2 Zn N1 90.04(10) . . ?
N2 Zn N3 89.60(10) . . ?
N1 Zn N3 144.67(10) . . ?
N2 Zn Cl 119.77(7) . . ?
N1 Zn Cl 105.57(8) . . ?
N3 Zn Cl 105.16(8) . . ?
N2 Zn C17 144.42(11) . . ?
N1 Zn C17 79.24(10) . . ?
N3 Zn C17 80.71(10) . . ?
Cl Zn C17 95.80(8) . . ?
C4 N1 C1 105.5(3) . . ?
C4 N1 Zn 122.6(2) . . ?
C1 N1 Zn 131.0(2) . . ?
C6 N2 C9 106.9(3) . . ?
C6 N2 Zn 126.8(2) . . ?
C9 N2 Zn 126.0(2) . . ?
C11 N3 C14 106.0(3) . . ?
C11 N3 Zn 122.0(2) . . ?
C14 N3 Zn 131.4(2) . . ?
C19 N4 C16 109.8(3) . . ?
C19 N4 C45 119.7(4) . . ?
C16 N4 C45 130.2(4) . . ?
C20 C1 N1 124.8(3) . . ?
C20 C1 C2 125.8(3) . . ?
N1 C1 C2 109.4(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C2 C3 C4 107.5(3) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C5 127.4(3) . . ?
N1 C4 C3 110.1(3) . . ?
C5 C4 C3 122.4(3) . . ?
C6 C5 C4 124.8(3) . . ?
C6 C5 C21 118.2(3) . . ?
C4 C5 C21 117.0(3) . . ?
N2 C6 C5 125.7(3) . . ?
N2 C6 C7 109.8(3) . . ?
C5 C6 C7 124.3(3) . . ?
C8 C7 C6 106.5(3) . . ?
C8 C7 H7A 126.7 . . ?
C6 C7 H7A 126.7 . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 C10 125.1(3) . . ?
N2 C9 C8 109.2(3) . . ?
C10 C9 C8 125.2(3) . . ?
C9 C10 C11 124.8(3) . . ?
C9 C10 C27 116.5(3) . . ?
C11 C10 C27 118.5(3) . . ?
N3 C11 C10 127.2(3) . . ?
N3 C11 C12 110.1(3) . . ?
C10 C11 C12 122.7(3) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
C12 C13 C14 106.9(3) . . ?
C12 C13 H13A 126.6 . . ?
C14 C13 H13A 126.6 . . ?
C15 C14 N3 125.7(3) . . ?
C15 C14 C13 124.8(3) . . ?
N3 C14 C13 109.4(3) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 C33 121.3(3) . . ?
C16 C15 C33 118.3(3) . . ?
C17 C16 N4 105.8(3) . . ?
C17 C16 C15 129.3(3) . . ?
N4 C16 C15 124.6(3) . . ?
C16 C17 C18 108.4(3) . . ?
C16 C17 Zn 103.6(2) . . ?
C18 C17 Zn 102.9(2) . . ?
C16 C17 H17A 129(2) . . ?
C18 C17 H17A 122(2) . . ?
Zn C17 H17A 75(2) . . ?
C19 C18 C17 106.2(3) . . ?
C19 C18 C20 124.4(3) . . ?
C17 C18 C20 129.1(3) . . ?
N4 C19 C45' 107.6(6) . . ?
N4 C19 C18 109.7(3) . . ?
C45' C19 C18 137.7(6) . . ?
C1 C20 C18 120.8(3) . . ?
C1 C20 C39 120.3(3) . . ?
C18 C20 C39 118.9(3) . . ?
C26 C21 C22 119.0(4) . . ?
C26 C21 C5 121.9(4) . . ?
C22 C21 C5 119.1(4) . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 H23A 121.0 . . ?
C22 C23 H23A 121.0 . . ?
C23 C24 C25 123.0(5) . . ?
C23 C24 H24A 118.5 . . ?
C25 C24 H24A 118.5 . . ?
C24 C25 C26 118.1(5) . . ?
C24 C25 H25A 121.0 . . ?
C26 C25 H25A 121.0 . . ?
C21 C26 C25 120.2(5) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 C32 118.1(3) . . ?
C28 C27 C10 120.8(3) . . ?
C32 C27 C10 120.9(3) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 119.3(4) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C32 C31 C30 120.0(4) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 121.4(3) . . ?
C31 C32 H32A 119.3 . . ?
C27 C32 H32A 119.3 . . ?
C34 C33 C38 118.3(3) . . ?
C34 C33 C15 123.4(3) . . ?
C38 C33 C15 118.2(3) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C37 C36 C35 119.6(4) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C44 C39 C40 117.8(3) . . ?
C44 C39 C20 123.3(3) . . ?
C40 C39 C20 118.8(3) . . ?
C41 C40 C39 120.5(4) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 120.5(4) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 121.1(3) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
N4 C45 C46 116.8(5) . . ?
N4 C45 H45A 108.1 . . ?
C46 C45 H45A 108.1 . . ?
N4 C45 H45B 108.1 . . ?
C46 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C47 C46 C45 129.9(8) . . ?
C47 C46 H46A 115.0 . . ?
C45 C46 H46A 115.0 . . ?
C46 C47 H47A 120.0 . . ?
C46 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
C19 C45' C46' 120.3(11) . . ?
C47' C46' C45' 114.7(16) . . ?
C47' C46' H46B 122.7 . . ?
C45' C46' H46B 122.7 . . ?
C46' C47' H47C 120.0 . . ?
C46' C47' H47E 120.0 . . ?
H47C C47' H47E 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.859
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_cot
_database_code_depnum_ccdc_archive 'CCDC 1411053'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C54 H39 Cl Co N4, C4 H8 O2 '
_chemical_formula_sum            'C58 H47 Cl Co N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         926.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_chemical_absolute_configuration ?

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

_cell_length_a                   15.9358(7)
_cell_length_b                   15.7936(9)
_cell_length_c                   18.1803(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.614(4)
_cell_angle_gamma                90.00
_cell_volume                     4545.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3846
_cell_measurement_theta_min      2.7763
_cell_measurement_theta_max      29.1444
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1932
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26115
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         29.21
_reflns_number_total             10720
_reflns_number_gt                6198
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0910P)²+4.9647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10720
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.1795
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.94546(3) 0.61459(4) 0.28213(3) 0.02581(17) Uani 1 1 d . . .
Cl Cl 0.89276(6) 0.48140(7) 0.29445(6) 0.0308(3) Uani 1 1 d . . .
N1 N 1.0137(2) 0.6387(2) 0.38657(18) 0.0269(8) Uani 1 1 d . . .
N2 N 1.05167(19) 0.6288(2) 0.23379(18) 0.0270(8) Uani 1 1 d . . .
N3 N 0.8763(2) 0.6611(2) 0.18518(18) 0.0279(8) Uani 1 1 d . . .
N4 N 0.7245(2) 0.5941(3) 0.3396(2) 0.0380(10) Uani 1 1 d . . .
C1 C 0.9860(2) 0.6472(3) 0.4569(2) 0.0278(9) Uani 1 1 d . A .
C2 C 1.0592(3) 0.6538(3) 0.5122(2) 0.0336(10) Uani 1 1 d . . .
H2A H 1.0585 0.6623 0.5638 0.040 Uiso 1 1 calc R . .
C3 C 1.1278(3) 0.6456(3) 0.4767(2) 0.0369(11) Uani 1 1 d . . .
H3A H 1.1848 0.6459 0.4989 0.044 Uiso 1 1 calc R . .
C4 C 1.0995(3) 0.6360(3) 0.3981(2) 0.0292(10) Uani 1 1 d . . .
C5 C 1.1557(2) 0.6242(3) 0.3440(2) 0.0293(9) Uani 1 1 d . . .
C6 C 1.1325(2) 0.6197(3) 0.2681(2) 0.0268(9) Uani 1 1 d . . .
C7 C 1.1898(3) 0.6088(3) 0.2130(2) 0.0327(10) Uani 1 1 d . . .
H7A H 1.2490 0.5999 0.2225 0.039 Uiso 1 1 calc R . .
C8 C 1.1450(3) 0.6133(3) 0.1458(2) 0.0324(10) Uani 1 1 d . . .
H8A H 1.1661 0.6071 0.0993 0.039 Uiso 1 1 calc R . .
C9 C 1.0577(2) 0.6296(3) 0.1582(2) 0.0291(10) Uani 1 1 d . . .
C10 C 0.9912(3) 0.6477(3) 0.1042(2) 0.0285(9) Uani 1 1 d . . .
C11 C 0.9076(3) 0.6661(3) 0.1183(2) 0.0279(9) Uani 1 1 d . . .
C12 C 0.8413(3) 0.6941(3) 0.0624(2) 0.0355(11) Uani 1 1 d . . .
H12A H 0.8475 0.7052 0.0119 0.043 Uiso 1 1 calc R . .
C13 C 0.7703(3) 0.7017(3) 0.0939(2) 0.0349(10) Uani 1 1 d . . .
H13A H 0.7167 0.7186 0.0701 0.042 Uiso 1 1 calc R . .
C14 C 0.7900(3) 0.6792(3) 0.1710(2) 0.0283(9) Uani 1 1 d . A .
C15 C 0.7320(3) 0.6709(3) 0.2212(2) 0.0315(10) Uani 1 1 d . . .
C16 C 0.7600(3) 0.6567(3) 0.2983(2) 0.0316(10) Uani 1 1 d . A .
C17 C 0.8291(2) 0.6918(3) 0.3431(2) 0.0264(9) Uani 1 1 d . . .
C18 C 0.8353(2) 0.6455(3) 0.4098(2) 0.0251(9) Uani 1 1 d . A .
C19 C 0.7688(2) 0.5886(3) 0.4054(2) 0.0265(9) Uani 1 1 d . A .
C20 C 0.9023(2) 0.6461(3) 0.4708(2) 0.0267(9) Uani 1 1 d . . .
C21 C 1.2494(3) 0.6181(3) 0.3707(2) 0.0357(11) Uani 1 1 d . . .
C22 C 1.2844(3) 0.5429(4) 0.3989(4) 0.0627(17) Uani 1 1 d . . .
H22A H 1.2491 0.4952 0.4036 0.075 Uiso 1 1 calc R . .
C23 C 1.3706(4) 0.5367(5) 0.4202(4) 0.085(2) Uani 1 1 d . . .
H23A H 1.3945 0.4847 0.4385 0.102 Uiso 1 1 calc R . .
C24 C 1.4216(3) 0.6071(5) 0.4148(4) 0.073(2) Uani 1 1 d . . .
H24A H 1.4807 0.6032 0.4292 0.088 Uiso 1 1 calc R . .
C25 C 1.3870(3) 0.6818(5) 0.3888(3) 0.0640(19) Uani 1 1 d . . .
H25A H 1.4220 0.7301 0.3857 0.077 Uiso 1 1 calc R . .
C26 C 1.3008(3) 0.6874(4) 0.3669(3) 0.0514(14) Uani 1 1 d . . .
H26A H 1.2771 0.7398 0.3491 0.062 Uiso 1 1 calc R . .
C27 C 1.0079(3) 0.6480(3) 0.0240(2) 0.0310(10) Uani 1 1 d . . .
C28 C 1.0690(3) 0.7012(3) -0.0004(2) 0.0331(10) Uani 1 1 d . . .
H28A H 1.0979 0.7406 0.0330 0.040 Uiso 1 1 calc R . .
C29 C 1.0879(3) 0.6969(3) -0.0726(2) 0.0398(11) Uani 1 1 d . . .
H29A H 1.1303 0.7327 -0.0885 0.048 Uiso 1 1 calc R . .
C30 C 1.0451(3) 0.6402(3) -0.1223(3) 0.0406(12) Uani 1 1 d . . .
H30A H 1.0589 0.6365 -0.1716 0.049 Uiso 1 1 calc R . .
C31 C 0.9822(3) 0.5892(3) -0.0994(2) 0.0419(12) Uani 1 1 d . . .
H31A H 0.9515 0.5517 -0.1334 0.050 Uiso 1 1 calc R . .
C32 C 0.9645(3) 0.5934(3) -0.0263(2) 0.0360(11) Uani 1 1 d . . .
H32A H 0.9217 0.5580 -0.0106 0.043 Uiso 1 1 calc R . .
C33 C 0.6398(3) 0.6699(3) 0.1959(2) 0.0322(10) Uani 1 1 d . A .
C34 C 0.6048(3) 0.6202(3) 0.1367(2) 0.0401(12) Uani 1 1 d . . .
H34A H 0.6407 0.5874 0.1096 0.048 Uiso 1 1 calc R A .
C35 C 0.5188(3) 0.6183(4) 0.1172(3) 0.0524(15) Uani 1 1 d . A .
H35A H 0.4956 0.5849 0.0764 0.063 Uiso 1 1 calc R . .
C36 C 0.4663(3) 0.6649(4) 0.1568(3) 0.0554(15) Uani 1 1 d . . .
H36A H 0.4069 0.6630 0.1435 0.067 Uiso 1 1 calc R A .
C37 C 0.4992(3) 0.7137(4) 0.2153(3) 0.0506(14) Uani 1 1 d . A .
H37A H 0.4629 0.7462 0.2422 0.061 Uiso 1 1 calc R . .
C38 C 0.5854(3) 0.7153(3) 0.2349(3) 0.0406(12) Uani 1 1 d . . .
H38A H 0.6080 0.7486 0.2760 0.049 Uiso 1 1 calc R A .
C39 C 0.8776(3) 0.6413(3) 0.5474(2) 0.0280(9) Uani 1 1 d . A .
C40 C 0.8074(3) 0.6878(3) 0.5641(2) 0.0328(10) Uani 1 1 d . . .
H40A H 0.7761 0.7203 0.5264 0.039 Uiso 1 1 calc R A .
C41 C 0.7828(3) 0.6870(3) 0.6351(2) 0.0367(11) Uani 1 1 d . A .
H41A H 0.7362 0.7202 0.6462 0.044 Uiso 1 1 calc R . .
C42 C 0.8267(3) 0.6378(3) 0.6895(2) 0.0379(11) Uani 1 1 d . . .
H42A H 0.8098 0.6368 0.7379 0.045 Uiso 1 1 calc R A .
C43 C 0.8948(3) 0.5901(3) 0.6735(2) 0.0338(10) Uani 1 1 d . A .
H43A H 0.9250 0.5567 0.7111 0.041 Uiso 1 1 calc R . .
C44 C 0.9196(3) 0.5908(3) 0.6026(2) 0.0295(10) Uani 1 1 d . . .
H44A H 0.9655 0.5564 0.5917 0.035 Uiso 1 1 calc R A .
C45 C 0.6641(4) 0.5263(5) 0.3116(4) 0.0350(18) Uani 0.679(8) 1 d P A 1
H45A H 0.6059 0.5479 0.3121 0.042 Uiso 0.679(8) 1 calc PR A 1
H45B H 0.6722 0.5140 0.2595 0.042 Uiso 0.679(8) 1 calc PR A 1
C46 C 0.6724(5) 0.4462(5) 0.3541(4) 0.0390(19) Uani 0.679(8) 1 d P A 1
H46A H 0.7239 0.4155 0.3555 0.047 Uiso 0.679(8) 1 calc PR A 1
C47 C 0.6124(9) 0.4153(11) 0.3898(7) 0.057(3) Uani 0.679(8) 1 d P A 1
H47A H 0.5603 0.4447 0.3892 0.069 Uiso 0.679(8) 1 calc PR A 1
H47B H 0.6209 0.3636 0.4163 0.069 Uiso 0.679(8) 1 calc PR A 1
C45' C 0.7546(8) 0.5217(10) 0.4450(8) 0.039(4) Uani 0.321(8) 1 d P A 2
H45C H 0.7157 0.5382 0.4812 0.047 Uiso 0.321(8) 1 calc PR A 2
H45D H 0.8086 0.5045 0.4735 0.047 Uiso 0.321(8) 1 calc PR A 2
C46' C 0.7168(13) 0.4437(12) 0.4016(12) 0.063(6) Uani 0.321(8) 1 d P A 2
H46B H 0.7519 0.4202 0.3680 0.076 Uiso 0.321(8) 1 calc PR A 2
C47' C 0.643(2) 0.404(3) 0.403(2) 0.084(12) Uani 0.321(8) 1 d P A 2
H47C H 0.6046 0.4234 0.4355 0.101 Uiso 0.321(8) 1 calc PR A 2
H47D H 0.6300 0.3562 0.3725 0.101 Uiso 0.321(8) 1 calc PR A 2
C48 C 0.8688(3) 0.7765(3) 0.3314(2) 0.0301(10) Uani 1 1 d . A .
H48A H 0.8609 0.7906 0.2780 0.036 Uiso 1 1 calc R . .
H48B H 0.9302 0.7734 0.3475 0.036 Uiso 1 1 calc R . .
C49 C 0.8294(3) 0.8461(3) 0.3749(2) 0.0361(11) Uani 1 1 d . . .
C50 C 0.7666(3) 0.8960(3) 0.3425(3) 0.0426(12) Uani 1 1 d . A .
H50A H 0.7485 0.8892 0.2912 0.051 Uiso 1 1 calc R . .
C51 C 0.7274(3) 0.9575(4) 0.3826(3) 0.0478(13) Uani 1 1 d . . .
H51A H 0.6832 0.9913 0.3586 0.057 Uiso 1 1 calc R A .
C52 C 0.7538(3) 0.9686(4) 0.4575(3) 0.0481(13) Uani 1 1 d . A .
H52A H 0.7276 1.0100 0.4851 0.058 Uiso 1 1 calc R . .
C53 C 0.8180(3) 0.9191(4) 0.4912(3) 0.0490(13) Uani 1 1 d . . .
H53A H 0.8362 0.9260 0.5425 0.059 Uiso 1 1 calc R A .
C54 C 0.8561(3) 0.8591(3) 0.4506(3) 0.0470(13) Uani 1 1 d . A .
H54A H 0.9013 0.8261 0.4742 0.056 Uiso 1 1 calc R . .
O1 O 0.0592(4) 0.9115(5) 0.3174(3) 0.130(2) Uani 1 1 d . . .
O2 O 0.1980(5) 0.8988(6) 0.3513(5) 0.172(4) Uani 1 1 d . . .
C55 C 0.0712(6) 0.8502(6) 0.2020(6) 0.139(4) Uani 1 1 d . . .
H55A H 0.0846 0.8593 0.1513 0.208 Uiso 1 1 calc R . .
H55B H 0.0127 0.8307 0.2007 0.208 Uiso 1 1 calc R . .
H55C H 0.1094 0.8074 0.2262 0.208 Uiso 1 1 calc R . .
C56 C 0.0818(10) 0.9316(8) 0.2444(5) 0.167(5) Uani 1 1 d . . .
H56A H 0.1410 0.9517 0.2474 0.200 Uiso 1 1 calc R . .
H56B H 0.0442 0.9759 0.2205 0.200 Uiso 1 1 calc R . .
C57 C 0.1286(7) 0.8934(7) 0.3682(6) 0.110(3) Uani 1 1 d . . .
C58 C 0.0996(7) 0.8787(6) 0.4358(5) 0.127(4) Uani 1 1 d . . .
H58A H 0.1475 0.8658 0.4729 0.190 Uiso 1 1 calc R . .
H58B H 0.0604 0.8306 0.4314 0.190 Uiso 1 1 calc R . .
H58C H 0.0703 0.9292 0.4510 0.190 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N2 2.008(3) . ?
Co N3 2.101(3) . ?
Co N1 2.111(3) . ?
Co Cl 2.2855(12) . ?
N1 C4 1.360(5) . ?
N1 C1 1.406(5) . ?
N2 C6 1.373(5) . ?
N2 C9 1.388(5) . ?
N3 C11 1.369(5) . ?
N3 C14 1.400(5) . ?
N4 C19 1.320(5) . ?
N4 C16 1.399(6) . ?
N4 C45 1.490(7) . ?
C1 C20 1.386(6) . ?
C1 C2 1.453(5) . ?
C2 C3 1.337(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.457(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.416(6) . ?
C5 C6 1.389(6) . ?
C5 C21 1.519(6) . ?
C6 C7 1.442(6) . ?
C7 C8 1.344(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.458(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(6) . ?
C10 C11 1.415(6) . ?
C10 C27 1.511(6) . ?
C11 C12 1.448(6) . ?
C12 C13 1.331(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.445(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(6) . ?
C15 C16 1.438(6) . ?
C15 C33 1.488(6) . ?
C16 C17 1.407(6) . ?
C17 C18 1.410(6) . ?
C17 C48 1.505(6) . ?
C18 C19 1.384(6) . ?
C18 C20 1.448(5) . ?
C19 C45' 1.313(16) . ?
C20 C39 1.492(6) . ?
C21 C26 1.374(7) . ?
C21 C22 1.385(8) . ?
C22 C23 1.387(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.384(6) . ?
C27 C28 1.396(6) . ?
C28 C29 1.383(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.385(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.382(6) . ?
C33 C34 1.396(6) . ?
C34 C35 1.375(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.367(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.380(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.391(6) . ?
C39 C40 1.402(6) . ?
C40 C41 1.392(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.382(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.392(6) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.480(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.311(18) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?
C45' C46' 1.55(2) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.33(4) . ?
C46' H46B 0.9500 . ?
C47' H47C 0.9500 . ?
C47' H47D 0.9500 . ?
C48 C49 1.530(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.355(6) . ?
C49 C54 1.407(6) . ?
C50 C51 1.402(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.389(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.375(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.385(7) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
O1 C57 1.386(11) . ?
O1 C56 1.450(10) . ?
O2 C57 1.185(10) . ?
C55 C56 1.498(14) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.382(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
N2 Co N3 88.91(13) . . ?
N2 Co N1 90.04(13) . . ?
N3 Co N1 149.06(14) . . ?
N2 Co Cl 118.91(11) . . ?
N3 Co Cl 103.92(10) . . ?
N1 Co Cl 103.58(10) . . ?
C4 N1 C1 106.1(3) . . ?
C4 N1 Co 122.5(3) . . ?
C1 N1 Co 130.7(3) . . ?
C6 N2 C9 106.4(3) . . ?
C6 N2 Co 125.7(3) . . ?
C9 N2 Co 126.3(3) . . ?
C11 N3 C14 106.0(3) . . ?
C11 N3 Co 123.8(3) . . ?
C14 N3 Co 129.5(3) . . ?
C19 N4 C16 109.1(4) . . ?
C19 N4 C45 121.3(4) . . ?
C16 N4 C45 127.5(4) . . ?
C20 C1 N1 125.0(3) . . ?
C20 C1 C2 126.0(4) . . ?
N1 C1 C2 109.0(3) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
N1 C4 C5 127.0(4) . . ?
N1 C4 C3 109.9(4) . . ?
C5 C4 C3 123.1(4) . . ?
C6 C5 C4 125.4(4) . . ?
C6 C5 C21 116.9(4) . . ?
C4 C5 C21 117.6(4) . . ?
N2 C6 C5 125.1(4) . . ?
N2 C6 C7 109.4(3) . . ?
C5 C6 C7 125.5(4) . . ?
C8 C7 C6 108.3(4) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
C7 C8 C9 106.5(4) . . ?
C7 C8 H8A 126.7 . . ?
C9 C8 H8A 126.7 . . ?
N2 C9 C10 124.6(4) . . ?
N2 C9 C8 109.2(3) . . ?
C10 C9 C8 126.2(4) . . ?
C9 C10 C11 124.8(4) . . ?
C9 C10 C27 118.5(4) . . ?
C11 C10 C27 116.6(4) . . ?
N3 C11 C10 126.6(4) . . ?
N3 C11 C12 109.3(3) . . ?
C10 C11 C12 124.1(4) . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 H12A 125.9 . . ?
C11 C12 H12A 125.9 . . ?
C12 C13 C14 107.2(4) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
C15 C14 N3 125.3(4) . . ?
C15 C14 C13 125.4(4) . . ?
N3 C14 C13 109.1(3) . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 C33 120.7(4) . . ?
C16 C15 C33 118.8(4) . . ?
N4 C16 C17 107.7(4) . . ?
N4 C16 C15 122.4(4) . . ?
C17 C16 C15 129.6(4) . . ?
C16 C17 C18 105.5(4) . . ?
C16 C17 C48 125.6(4) . . ?
C18 C17 C48 126.4(4) . . ?
C19 C18 C17 108.0(3) . . ?
C19 C18 C20 122.8(4) . . ?
C17 C18 C20 128.8(4) . . ?
C45' C19 N4 116.2(7) . . ?
C45' C19 C18 132.0(6) . . ?
N4 C19 C18 109.6(4) . . ?
C1 C20 C18 120.1(4) . . ?
C1 C20 C39 122.3(4) . . ?
C18 C20 C39 117.6(3) . . ?
C26 C21 C22 119.0(4) . . ?
C26 C21 C5 120.2(5) . . ?
C22 C21 C5 120.7(4) . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 120.7(6) . . ?
C21 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C32 C27 C28 118.6(4) . . ?
C32 C27 C10 120.3(4) . . ?
C28 C27 C10 121.1(4) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C27 C32 C31 121.3(4) . . ?
C27 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C38 C33 C34 118.0(4) . . ?
C38 C33 C15 119.4(4) . . ?
C34 C33 C15 122.5(4) . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C37 C36 C35 120.4(5) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C37 C38 C33 121.5(5) . . ?
C37 C38 H38A 119.2 . . ?
C33 C38 H38A 119.2 . . ?
C44 C39 C40 118.3(4) . . ?
C44 C39 C20 123.1(4) . . ?
C40 C39 C20 118.6(4) . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C43 C42 C41 120.1(4) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C39 C44 C43 120.6(4) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C46 C45 N4 114.9(5) . . ?
C46 C45 H45A 108.5 . . ?
N4 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
N4 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 123.3(9) . . ?
C47 C46 H46A 118.3 . . ?
C45 C46 H46A 118.3 . . ?
C46 C47 H47A 120.0 . . ?
C46 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
C19 C45' C46' 116.3(12) . . ?
C19 C45' H45C 108.2 . . ?
C46' C45' H45C 108.2 . . ?
C19 C45' H45D 108.2 . . ?
C46' C45' H45D 108.2 . . ?
H45C C45' H45D 107.4 . . ?
C47' C46' C45' 131(3) . . ?
C47' C46' H46B 114.5 . . ?
C45' C46' H46B 114.5 . . ?
C46' C47' H47C 120.0 . . ?
C46' C47' H47D 120.0 . . ?
H47C C47' H47D 120.0 . . ?
C17 C48 C49 111.2(3) . . ?
C17 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C17 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C54 117.8(5) . . ?
C50 C49 C48 121.3(4) . . ?
C54 C49 C48 120.9(4) . . ?
C49 C50 C51 121.9(5) . . ?
C49 C50 H50A 119.1 . . ?
C51 C50 H50A 119.1 . . ?
C52 C51 C50 119.6(5) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C53 C52 C51 119.4(5) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C53 C54 C49 121.3(5) . . ?
C53 C54 H54A 119.4 . . ?
C49 C54 H54A 119.4 . . ?
C57 O1 C56 113.1(9) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C55 105.0(9) . . ?
O1 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
O1 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
O2 C57 C58 131.3(11) . . ?
O2 C57 O1 120.7(10) . . ?
C58 C57 O1 107.7(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.870
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_coo
_database_code_depnum_ccdc_archive 'CCDC 1411054'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C55 H41 Cl Co N4'
_chemical_formula_sum            'C55 H41 Cl Co N4'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         852.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_chemical_absolute_configuration ?

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

_cell_length_a                   12.7923(6)
_cell_length_b                   20.7636(11)
_cell_length_c                   21.6038(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.141(2)
_cell_angle_gamma                90.00
_cell_volume                     5483.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9800
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.43
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58028
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.43
_reflns_number_total             11183
_reflns_number_gt                9223
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0838P)²+22.3871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11183
_refine_ls_number_parameters     608
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2326
_refine_ls_wR_factor_gt          0.2232
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.32394(4) 0.18176(3) 0.38374(3) 0.02940(17) Uani 1 1 d . . .
Cl Cl 0.37566(9) 0.20522(6) 0.49117(5) 0.0412(3) Uani 1 1 d . . .
N3 N 0.3084(3) 0.27225(17) 0.33707(17) 0.0348(8) Uani 1 1 d . . .
N2 N 0.1646(3) 0.16542(17) 0.34242(16) 0.0319(7) Uani 1 1 d . . .
N1 N 0.3545(2) 0.08319(17) 0.37685(15) 0.0292(7) Uani 1 1 d . . .
C19 C 0.6255(3) 0.17868(18) 0.46705(17) 0.0246(7) Uani 1 1 d U . .
C14 C 0.3864(4) 0.3189(2) 0.3360(2) 0.0388(10) Uani 1 1 d . A .
C13 C 0.3327(4) 0.3737(2) 0.2990(3) 0.0456(11) Uani 1 1 d . . .
H13A H 0.3673 0.4111 0.2888 0.055 Uiso 1 1 calc R . .
C12 C 0.2252(4) 0.3623(2) 0.2817(2) 0.0453(11) Uani 1 1 d . . .
H12A H 0.1691 0.3904 0.2579 0.054 Uiso 1 1 calc R . .
C11 C 0.2102(3) 0.2991(2) 0.3060(2) 0.0353(9) Uani 1 1 d . . .
C10 C 0.1050(3) 0.2728(2) 0.3000(2) 0.0361(9) Uani 1 1 d . . .
C9 C 0.0861(3) 0.2122(2) 0.3189(2) 0.0335(9) Uani 1 1 d . . .
C8 C -0.0210(3) 0.1833(2) 0.3089(2) 0.0395(10) Uani 1 1 d . . .
H8A H -0.0892 0.2052 0.2948 0.047 Uiso 1 1 calc R . .
C7 C -0.0071(3) 0.1208(2) 0.3231(2) 0.0379(10) Uani 1 1 d . . .
H7A H -0.0631 0.0902 0.3212 0.045 Uiso 1 1 calc R . .
C6 C 0.1107(3) 0.1081(2) 0.34205(19) 0.0315(8) Uani 1 1 d . . .
C5 C 0.1601(3) 0.0479(2) 0.35010(18) 0.0300(8) Uani 1 1 d . . .
C4 C 0.2741(3) 0.0371(2) 0.36150(18) 0.0305(8) Uani 1 1 d . . .
C3 C 0.3191(3) -0.0255(2) 0.3585(2) 0.0334(9) Uani 1 1 d . . .
H3A H 0.2793 -0.0646 0.3480 0.040 Uiso 1 1 calc R . .
C2 C 0.4290(3) -0.0184(2) 0.3734(2) 0.0355(9) Uani 1 1 d . . .
H2A H 0.4809 -0.0515 0.3744 0.043 Uiso 1 1 calc R . .
C1 C 0.4521(3) 0.0488(2) 0.38772(19) 0.0314(8) Uani 1 1 d . A .
C20 C 0.5556(3) 0.0759(2) 0.40962(19) 0.0318(8) Uani 1 1 d . . .
C18 C 0.5652(3) 0.1452(2) 0.41204(19) 0.0306(8) Uani 1 1 d . A .
C17 C 0.5130(3) 0.1906(2) 0.36530(18) 0.0287(8) Uani 1 1 d . . .
C16 C 0.5414(3) 0.2519(2) 0.3946(2) 0.0333(9) Uani 1 1 d . A .
N4 N 0.6117(3) 0.24198(19) 0.4569(2) 0.0435(9) Uani 1 1 d U A .
C15 C 0.4972(4) 0.3138(2) 0.3697(2) 0.0382(9) Uani 1 1 d . . .
C27 C 0.0079(3) 0.3126(2) 0.2647(2) 0.0373(9) Uani 1 1 d . . .
C32 C -0.0534(4) 0.3457(3) 0.2966(3) 0.0554(14) Uani 1 1 d . . .
H32A H -0.0344 0.3447 0.3425 0.066 Uiso 1 1 calc R . .
C31 C -0.1432(5) 0.3807(3) 0.2613(3) 0.0663(17) Uani 1 1 d . . .
H31A H -0.1855 0.4032 0.2838 0.080 Uiso 1 1 calc R . .
C30 C -0.1733(4) 0.3839(3) 0.1951(2) 0.0486(12) Uani 1 1 d . . .
H30A H -0.2326 0.4104 0.1721 0.058 Uiso 1 1 calc R . .
C29 C -0.1163(4) 0.3482(2) 0.1629(2) 0.0447(11) Uani 1 1 d . . .
H29A H -0.1384 0.3478 0.1169 0.054 Uiso 1 1 calc R . .
C28 C -0.0260(4) 0.3125(2) 0.1975(2) 0.0427(10) Uani 1 1 d . . .
H28A H 0.0131 0.2877 0.1748 0.051 Uiso 1 1 calc R . .
C21 C 0.0882(3) -0.0100(2) 0.3413(2) 0.0339(9) Uani 1 1 d . . .
C26 C 0.0077(4) -0.0214(3) 0.2823(2) 0.0492(12) Uani 1 1 d . . .
H26A H -0.0014 0.0083 0.2477 0.059 Uiso 1 1 calc R . .
C25 C -0.0584(4) -0.0750(3) 0.2737(3) 0.0604(16) Uani 1 1 d . . .
H25A H -0.1123 -0.0822 0.2334 0.072 Uiso 1 1 calc R . .
C24 C -0.0463(4) -0.1171(3) 0.3227(3) 0.0586(16) Uani 1 1 d . . .
H24A H -0.0921 -0.1540 0.3164 0.070 Uiso 1 1 calc R . .
C23 C 0.0320(4) -0.1079(2) 0.3824(3) 0.0486(12) Uani 1 1 d . . .
H23A H 0.0395 -0.1380 0.4165 0.058 Uiso 1 1 calc R . .
C22 C 0.0990(3) -0.0537(2) 0.3912(2) 0.0391(10) Uani 1 1 d . . .
H22A H 0.1525 -0.0466 0.4317 0.047 Uiso 1 1 calc R . .
C39 C 0.6555(3) 0.0362(2) 0.42970(19) 0.0307(8) Uani 1 1 d . A .
C44 C 0.6642(3) -0.02053(19) 0.46598(19) 0.0297(8) Uani 1 1 d . . .
H44A H 0.6039 -0.0339 0.4800 0.036 Uiso 1 1 calc R A .
C43 C 0.7586(3) -0.0577(2) 0.48193(19) 0.0308(8) Uani 1 1 d . A .
H43A H 0.7625 -0.0964 0.5059 0.037 Uiso 1 1 calc R . .
C42 C 0.8476(3) -0.0374(2) 0.4623(2) 0.0356(9) Uani 1 1 d . . .
H42A H 0.9123 -0.0627 0.4725 0.043 Uiso 1 1 calc R A .
C41 C 0.8427(3) 0.0193(2) 0.4280(2) 0.0412(10) Uani 1 1 d . A .
H41A H 0.9044 0.0332 0.4156 0.049 Uiso 1 1 calc R . .
C40 C 0.7474(3) 0.0563(2) 0.4116(2) 0.0353(9) Uani 1 1 d . . .
H40A H 0.7445 0.0953 0.3881 0.042 Uiso 1 1 calc R A .
C33 C 0.5701(4) 0.3706(2) 0.3843(2) 0.0457(11) Uani 1 1 d . A .
C38 C 0.6801(4) 0.3646(3) 0.3894(2) 0.0526(13) Uani 1 1 d . . .
H38A H 0.7082 0.3238 0.3823 0.063 Uiso 1 1 calc R A .
C37 C 0.7508(5) 0.4177(4) 0.4048(3) 0.0705(19) Uani 1 1 d . A .
H37A H 0.8263 0.4129 0.4086 0.085 Uiso 1 1 calc R . .
C36 C 0.7098(7) 0.4767(3) 0.4144(3) 0.081(2) Uani 1 1 d . . .
H36A H 0.7569 0.5131 0.4245 0.097 Uiso 1 1 calc R A .
C35 C 0.6017(7) 0.4834(3) 0.4095(4) 0.082(2) Uani 1 1 d . A .
H35A H 0.5739 0.5246 0.4155 0.098 Uiso 1 1 calc R . .
C34 C 0.5317(5) 0.4308(3) 0.3958(3) 0.0631(15) Uani 1 1 d . . .
H34A H 0.4571 0.4360 0.3942 0.076 Uiso 1 1 calc R A .
C45' C 0.6770(4) 0.1534(2) 0.5312(2) 0.0353(11) Uani 0.807(5) 1 d P A 1
H45A H 0.7563 0.1483 0.5371 0.042 Uiso 0.807(5) 1 calc PR A 1
H45B H 0.6465 0.1102 0.5347 0.042 Uiso 0.807(5) 1 calc PR A 1
C46' C 0.6616(5) 0.1954(3) 0.5844(3) 0.0406(12) Uani 0.807(5) 1 d P A 1
H46A H 0.5891 0.2082 0.5818 0.049 Uiso 0.807(5) 1 calc PR A 1
C47' C 0.7410(5) 0.2157(3) 0.6344(3) 0.0488(15) Uani 0.807(5) 1 d P A 1
H47A H 0.8146 0.2038 0.6387 0.059 Uiso 0.807(5) 1 calc PR A 1
H47B H 0.7249 0.2422 0.6662 0.059 Uiso 0.807(5) 1 calc PR A 1
C45 C 0.6455(18) 0.2769(10) 0.5120(10) 0.0353(11) Uani 0.193(5) 1 d P A 2
H45C H 0.5908 0.3117 0.5081 0.042 Uiso 0.193(5) 1 calc PR A 2
H45D H 0.7144 0.2982 0.5113 0.042 Uiso 0.193(5) 1 calc PR A 2
C46 C 0.667(2) 0.2480(12) 0.5813(11) 0.0406(12) Uani 0.193(5) 1 d P A 2
H46B H 0.6101 0.2283 0.5948 0.049 Uiso 0.193(5) 1 calc PR A 2
C47 C 0.780(2) 0.2528(15) 0.6248(12) 0.0488(15) Uani 0.193(5) 1 d P A 2
H47C H 0.8347 0.2727 0.6101 0.059 Uiso 0.193(5) 1 calc PR A 2
H47D H 0.7970 0.2359 0.6675 0.059 Uiso 0.193(5) 1 calc PR A 2
C48 C 0.4630(3) 0.1788(2) 0.2936(2) 0.0350(9) Uani 1 1 d . A .
H48A H 0.409(5) 0.151(3) 0.283(3) 0.069(19) Uiso 1 1 d . . .
H48B H 0.450(6) 0.223(4) 0.269(4) 0.10(3) Uiso 1 1 d . . .
C49 C 0.5320(6) 0.1415(4) 0.2633(3) 0.0396(16) Uani 0.781(6) 1 d P A 1
C50 C 0.4927(6) 0.0769(4) 0.2435(4) 0.063(2) Uani 0.781(6) 1 d P A 1
H50A H 0.4250 0.0632 0.2488 0.075 Uiso 0.781(6) 1 calc PR A 1
C51 C 0.5489(9) 0.0371(4) 0.2185(5) 0.091(3) Uani 0.781(6) 1 d P A 1
H51A H 0.5245 -0.0058 0.2076 0.109 Uiso 0.781(6) 1 calc PR A 1
C52 C 0.6521(8) 0.0609(6) 0.2077(5) 0.077(3) Uani 0.781(6) 1 d P A 1
H52A H 0.6915 0.0344 0.1866 0.092 Uiso 0.781(6) 1 calc PR A 1
C53 C 0.6889(6) 0.1198(4) 0.2279(4) 0.0598(19) Uani 0.781(6) 1 d P A 1
H53A H 0.7563 0.1340 0.2226 0.072 Uiso 0.781(6) 1 calc PR A 1
C54 C 0.6296(5) 0.1611(4) 0.2568(3) 0.0489(16) Uani 0.781(6) 1 d P A 1
C55 C 0.6740(7) 0.2266(4) 0.2790(4) 0.0612(19) Uani 0.781(6) 1 d P A 1
H55A H 0.6238 0.2491 0.2981 0.092 Uiso 0.781(6) 1 calc PR A 1
H55B H 0.6818 0.2512 0.2419 0.092 Uiso 0.781(6) 1 calc PR A 1
H55C H 0.7457 0.2223 0.3114 0.092 Uiso 0.781(6) 1 calc PR A 1
C49' C 0.557(3) 0.1644(15) 0.2595(15) 0.0396(16) Uani 0.219(6) 1 d P A 2
C50' C 0.5733(18) 0.1021(12) 0.2340(9) 0.043(5) Uani 0.219(6) 1 d P A 2
H50B H 0.5342 0.0649 0.2399 0.052 Uiso 0.219(6) 1 calc PR A 2
C51' C 0.661(4) 0.101(2) 0.195(2) 0.091(3) Uani 0.219(6) 1 d P A 2
H51B H 0.6679 0.0635 0.1712 0.109 Uiso 0.219(6) 1 calc PR A 2
C52' C 0.723(2) 0.1495(17) 0.1974(12) 0.068(8) Uani 0.219(6) 1 d P A 2
H52B H 0.7856 0.1464 0.1828 0.081 Uiso 0.219(6) 1 calc PR A 2
C53' C 0.696(2) 0.2064(15) 0.2209(13) 0.0598(19) Uani 0.219(6) 1 d P A 2
H53B H 0.7367 0.2441 0.2185 0.072 Uiso 0.219(6) 1 calc PR A 2
C54' C 0.6096(15) 0.2100(9) 0.2485(8) 0.031(4) Uani 0.219(6) 1 d PD A 2
C55' C 0.583(2) 0.2738(10) 0.2727(14) 0.0612(19) Uani 0.219(6) 1 d PD A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N2 1.998(3) . ?
Co N1 2.097(4) . ?
Co N3 2.114(4) . ?
Co Cl 2.2708(11) . ?
N3 C11 1.358(5) . ?
N3 C14 1.396(5) . ?
N2 C6 1.374(5) . ?
N2 C9 1.382(5) . ?
N1 C4 1.372(5) . ?
N1 C1 1.398(5) . ?
C19 N4 1.336(5) . ?
C19 C18 1.397(5) . ?
C19 C45' 1.445(6) . ?
C14 C15 1.393(6) . ?
C14 C13 1.443(6) . ?
C13 C12 1.335(7) . ?
C13 H13A 0.9500 . ?
C12 C11 1.446(6) . ?
C12 H12A 0.9500 . ?
C11 C10 1.423(6) . ?
C10 C9 1.365(6) . ?
C10 C27 1.500(6) . ?
C9 C8 1.453(6) . ?
C8 C7 1.334(6) . ?
C8 H8A 0.9500 . ?
C7 C6 1.464(5) . ?
C7 H7A 0.9500 . ?
C6 C5 1.389(6) . ?
C5 C4 1.424(5) . ?
C5 C21 1.491(6) . ?
C4 C3 1.431(6) . ?
C3 C2 1.355(5) . ?
C3 H3A 0.9500 . ?
C2 C1 1.442(6) . ?
C2 H2A 0.9500 . ?
C1 C20 1.387(5) . ?
C20 C18 1.443(6) . ?
C20 C39 1.473(5) . ?
C18 C17 1.399(5) . ?
C17 C16 1.421(6) . ?
C17 C48 1.511(6) . ?
C16 N4 1.395(6) . ?
C16 C15 1.443(6) . ?
N4 C45 1.35(2) . ?
C15 C33 1.479(6) . ?
C27 C32 1.372(7) . ?
C27 C28 1.388(6) . ?
C32 C31 1.382(7) . ?
C32 H32A 0.9500 . ?
C31 C30 1.368(8) . ?
C31 H31A 0.9500 . ?
C30 C29 1.365(7) . ?
C30 H30A 0.9500 . ?
C29 C28 1.391(6) . ?
C29 H29A 0.9500 . ?
C28 H28A 0.9500 . ?
C21 C22 1.383(7) . ?
C21 C26 1.404(6) . ?
C26 C25 1.375(7) . ?
C26 H26A 0.9500 . ?
C25 C24 1.346(9) . ?
C25 H25A 0.9500 . ?
C24 C23 1.394(8) . ?
C24 H24A 0.9500 . ?
C23 C22 1.393(6) . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C39 C44 1.402(6) . ?
C39 C40 1.408(6) . ?
C44 C43 1.388(6) . ?
C44 H44A 0.9500 . ?
C43 C42 1.392(6) . ?
C43 H43A 0.9500 . ?
C42 C41 1.383(6) . ?
C42 H42A 0.9500 . ?
C41 C40 1.395(6) . ?
C41 H41A 0.9500 . ?
C40 H40A 0.9500 . ?
C33 C34 1.392(8) . ?
C33 C38 1.385(7) . ?
C38 C37 1.403(8) . ?
C38 H38A 0.9500 . ?
C37 C36 1.373(11) . ?
C37 H37A 0.9500 . ?
C36 C35 1.362(11) . ?
C36 H36A 0.9500 . ?
C35 C34 1.388(8) . ?
C35 H35A 0.9500 . ?
C34 H34A 0.9500 . ?
C45' C46' 1.501(8) . ?
C45' H45A 0.9900 . ?
C45' H45B 0.9900 . ?
C46' C47' 1.316(8) . ?
C46' H46A 0.9500 . ?
C47' H47A 0.9500 . ?
C47' H47B 0.9500 . ?
C45 C46 1.56(3) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.47(3) . ?
C46 H46B 0.9500 . ?
C47 H47C 0.9500 . ?
C47 H47D 0.9500 . ?
C48 C49 1.468(9) . ?
C48 C49' 1.62(4) . ?
C48 H48A 0.88(7) . ?
C48 H48B 1.04(8) . ?
C49 C54 1.358(10) . ?
C49 C50 1.450(11) . ?
C50 C51 1.312(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.491(14) . ?
C51 H51A 0.9500 . ?
C52 C53 1.336(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.408(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.496(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C49' C54' 1.22(4) . ?
C49' C50' 1.44(4) . ?
C50' C51' 1.58(5) . ?
C50' H50B 0.9500 . ?
C51' C52' 1.28(5) . ?
C51' H51B 0.9500 . ?
C52' C53' 1.37(4) . ?
C52' H52B 0.9500 . ?
C53' C54' 1.40(3) . ?
C53' H53B 0.9500 . ?
C54' C55' 1.500(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co N1 89.38(13) . . ?
N2 Co N3 89.88(14) . . ?
N1 Co N3 145.78(14) . . ?
N2 Co Cl 116.40(10) . . ?
N1 Co Cl 106.12(9) . . ?
N3 Co Cl 104.77(11) . . ?
C11 N3 C14 105.5(3) . . ?
C11 N3 Co 123.0(3) . . ?
C14 N3 Co 131.2(3) . . ?
C6 N2 C9 107.3(3) . . ?
C6 N2 Co 126.4(3) . . ?
C9 N2 Co 125.4(3) . . ?
C4 N1 C1 104.7(3) . . ?
C4 N1 Co 123.8(3) . . ?
C1 N1 Co 131.5(3) . . ?
N4 C19 C18 109.7(3) . . ?
N4 C19 C45' 121.0(4) . . ?
C18 C19 C45' 128.0(4) . . ?
C15 C14 N3 124.0(4) . . ?
C15 C14 C13 126.6(4) . . ?
N3 C14 C13 109.3(4) . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 H13A 126.3 . . ?
C14 C13 H13A 126.3 . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 H12A 126.4 . . ?
C11 C12 H12A 126.4 . . ?
N3 C11 C10 126.8(4) . . ?
N3 C11 C12 110.5(4) . . ?
C10 C11 C12 122.6(4) . . ?
C9 C10 C11 125.0(4) . . ?
C9 C10 C27 117.8(4) . . ?
C11 C10 C27 117.0(4) . . ?
C10 C9 N2 125.7(4) . . ?
C10 C9 C8 125.4(4) . . ?
N2 C9 C8 108.4(4) . . ?
C7 C8 C9 108.1(4) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7A 126.4 . . ?
C6 C7 H7A 126.4 . . ?
N2 C6 C5 124.8(3) . . ?
N2 C6 C7 108.7(4) . . ?
C5 C6 C7 126.1(4) . . ?
C6 C5 C4 124.6(4) . . ?
C6 C5 C21 118.0(3) . . ?
C4 C5 C21 117.2(4) . . ?
N1 C4 C5 126.1(4) . . ?
N1 C4 C3 111.2(3) . . ?
C5 C4 C3 122.7(4) . . ?
C2 C3 C4 107.1(4) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
C20 C1 N1 124.5(4) . . ?
C20 C1 C2 125.5(4) . . ?
N1 C1 C2 110.0(3) . . ?
C1 C20 C18 118.6(4) . . ?
C1 C20 C39 122.1(4) . . ?
C18 C20 C39 119.3(3) . . ?
C19 C18 C17 107.8(4) . . ?
C19 C18 C20 123.1(4) . . ?
C17 C18 C20 128.9(4) . . ?
C18 C17 C16 106.1(3) . . ?
C18 C17 C48 126.8(4) . . ?
C16 C17 C48 125.3(4) . . ?
N4 C16 C17 107.8(4) . . ?
N4 C16 C15 124.2(4) . . ?
C17 C16 C15 127.6(4) . . ?
C19 N4 C45 113.0(9) . . ?
C19 N4 C16 108.6(4) . . ?
C45 N4 C16 135.9(10) . . ?
C14 C15 C16 119.4(4) . . ?
C14 C15 C33 122.0(4) . . ?
C16 C15 C33 118.5(4) . . ?
C32 C27 C28 118.5(4) . . ?
C32 C27 C10 122.1(4) . . ?
C28 C27 C10 119.2(4) . . ?
C27 C32 C31 119.5(5) . . ?
C27 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C30 C31 C32 122.3(5) . . ?
C30 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
C27 C28 C29 121.1(4) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 C5 120.8(4) . . ?
C26 C21 C5 120.8(4) . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C24 C23 121.5(5) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C44 C39 C40 118.0(4) . . ?
C44 C39 C20 123.7(4) . . ?
C40 C39 C20 118.3(4) . . ?
C43 C44 C39 121.8(4) . . ?
C43 C44 H44A 119.1 . . ?
C39 C44 H44A 119.1 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C34 C33 C38 118.1(5) . . ?
C34 C33 C15 121.4(5) . . ?
C38 C33 C15 120.5(5) . . ?
C33 C38 C37 121.1(6) . . ?
C33 C38 H38A 119.5 . . ?
C37 C38 H38A 119.5 . . ?
C36 C37 C38 119.3(6) . . ?
C36 C37 H37A 120.3 . . ?
C38 C37 H37A 120.3 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C19 C45' C46' 113.4(4) . . ?
C19 C45' H45A 108.9 . . ?
C46' C45' H45A 108.9 . . ?
C19 C45' H45B 108.9 . . ?
C46' C45' H45B 108.9 . . ?
H45A C45' H45B 107.7 . . ?
C47' C46' C45' 124.8(5) . . ?
C47' C46' H46A 117.6 . . ?
C45' C46' H46A 117.6 . . ?
C46' C47' H47A 120.0 . . ?
C46' C47' H47B 120.0 . . ?
H47A C47' H47B 120.0 . . ?
N4 C45 C46 123.9(18) . . ?
N4 C45 H45C 106.3 . . ?
C46 C45 H45C 106.3 . . ?
N4 C45 H45D 106.3 . . ?
C46 C45 H45D 106.3 . . ?
H45C C45 H45D 106.4 . . ?
C47 C46 C45 117(2) . . ?
C47 C46 H46B 121.7 . . ?
C45 C46 H46B 121.7 . . ?
C46 C47 H47C 120.0 . . ?
C46 C47 H47D 120.0 . . ?
H47C C47 H47D 120.0 . . ?
C49 C48 C17 114.5(4) . . ?
C49 C48 C49' 21.5(10) . . ?
C17 C48 C49' 110.5(11) . . ?
C49 C48 H48A 94(4) . . ?
C17 C48 H48A 115(4) . . ?
C49' C48 H48A 113(4) . . ?
C49 C48 H48B 105(4) . . ?
C17 C48 H48B 110(4) . . ?
C49' C48 H48B 87(4) . . ?
H48A C48 H48B 117(6) . . ?
C54 C49 C50 119.8(7) . . ?
C54 C49 C48 125.3(6) . . ?
C50 C49 C48 114.7(6) . . ?
C51 C50 C49 121.3(8) . . ?
C51 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
C50 C51 C52 118.2(9) . . ?
C50 C51 H51A 120.9 . . ?
C52 C51 H51A 120.9 . . ?
C53 C52 C51 119.7(8) . . ?
C53 C52 H52A 120.2 . . ?
C51 C52 H52A 120.2 . . ?
C52 C53 C54 121.2(8) . . ?
C52 C53 H53A 119.4 . . ?
C54 C53 H53A 119.4 . . ?
C49 C54 C53 119.6(7) . . ?
C49 C54 C55 121.0(7) . . ?
C53 C54 C55 119.4(7) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54' C49' C50' 118(3) . . ?
C54' C49' C48 118(3) . . ?
C50' C49' C48 123(2) . . ?
C49' C50' C51' 115(3) . . ?
C49' C50' H50B 122.5 . . ?
C51' C50' H50B 122.5 . . ?
C52' C51' C50' 119(3) . . ?
C52' C51' H51B 120.3 . . ?
C50' C51' H51B 120.3 . . ?
C51' C52' C53' 119(3) . . ?
C51' C52' H52B 120.6 . . ?
C53' C52' H52B 120.6 . . ?
C54' C53' C52' 121(3) . . ?
C54' C53' H53B 119.5 . . ?
C52' C53' H53B 119.5 . . ?
C49' C54' C53' 126(3) . . ?
C49' C54' C55' 115(2) . . ?
C53' C54' C55' 119(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.103

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 0.000 960 139 ' '
2 0.038 0.500 0.500 960 139 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_com
_database_code_depnum_ccdc_archive 'CCDC 1411055'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C55 H41 Cl Co N4'
_chemical_formula_sum            'C55 H41 Cl Co N4'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         852.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_int_tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_chemical_absolute_configuration ?

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

_cell_length_a                   33.5360(12)
_cell_length_b                   13.7306(7)
_cell_length_c                   25.4256(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.587(4)
_cell_angle_gamma                90.00
_cell_volume                     11030.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5751
_cell_measurement_theta_min      2.8265
_cell_measurement_theta_max      29.2048
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3544
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24396
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         29.27
_reflns_number_total             12545
_reflns_number_gt                8903
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0869P)²+1.8348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12545
_refine_ls_number_parameters     554
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.147672(9) 0.51380(3) 0.472615(12) 0.02177(11) Uani 1 1 d . . .
Cl Cl 0.12260(2) 0.64765(5) 0.41862(3) 0.03242(17) Uani 1 1 d . . .
N1 N 0.20908(6) 0.55704(16) 0.52249(8) 0.0220(4) Uani 1 1 d . . .
N2 N 0.13272(6) 0.49146(16) 0.54190(8) 0.0225(4) Uani 1 1 d . . .
N3 N 0.10651(6) 0.39960(17) 0.43366(8) 0.0253(5) Uani 1 1 d . . .
N4 N 0.15994(7) 0.5215(2) 0.32948(9) 0.0380(6) Uani 1 1 d U . .
C1 C 0.24540(7) 0.5764(2) 0.50849(10) 0.0242(5) Uani 1 1 d . A .
C2 C 0.27951(8) 0.6045(2) 0.55818(10) 0.0303(6) Uani 1 1 d . . .
H2A H 0.3076 0.6204 0.5603 0.036 Uiso 1 1 calc R . .
C3 C 0.26427(7) 0.6042(2) 0.60088(11) 0.0297(6) Uani 1 1 d . . .
H3A H 0.2795 0.6198 0.6387 0.036 Uiso 1 1 calc R . .
C4 C 0.22019(7) 0.5755(2) 0.57820(10) 0.0243(5) Uani 1 1 d . . .
C5 C 0.19365(7) 0.56873(19) 0.61159(9) 0.0224(5) Uani 1 1 d . . .
C6 C 0.15305(7) 0.5308(2) 0.59379(10) 0.0234(5) Uani 1 1 d . . .
C7 C 0.12707(8) 0.5178(2) 0.62863(10) 0.0281(6) Uani 1 1 d . . .
H7A H 0.1335 0.5403 0.6659 0.034 Uiso 1 1 calc R . .
C8 C 0.09212(8) 0.4679(2) 0.59876(10) 0.0290(6) Uani 1 1 d . . .
H8A H 0.0693 0.4494 0.6108 0.035 Uiso 1 1 calc R . .
C9 C 0.09619(7) 0.4481(2) 0.54446(10) 0.0245(5) Uani 1 1 d . . .
C10 C 0.06980(7) 0.3882(2) 0.50393(10) 0.0238(5) Uani 1 1 d . . .
C11 C 0.07707(7) 0.3606(2) 0.45394(10) 0.0246(5) Uani 1 1 d . . .
C12 C 0.05404(7) 0.2834(2) 0.41829(11) 0.0305(6) Uani 1 1 d . . .
H12A H 0.0327 0.2440 0.4243 0.037 Uiso 1 1 calc R . .
C13 C 0.06836(8) 0.2774(2) 0.37477(11) 0.0344(7) Uani 1 1 d . . .
H13A H 0.0591 0.2330 0.3445 0.041 Uiso 1 1 calc R . .
C14 C 0.10062(7) 0.3518(2) 0.38303(10) 0.0303(6) Uani 1 1 d . A .
C15 C 0.12037(7) 0.3762(2) 0.34527(10) 0.0297(6) Uani 1 1 d . . .
C16 C 0.15578(7) 0.4411(2) 0.36136(10) 0.0260(6) Uani 1 1 d . A .
C17 C 0.18922(7) 0.44559(19) 0.41291(9) 0.0203(5) Uani 1 1 d . . .
C18 C 0.21240(7) 0.5299(2) 0.41099(10) 0.0240(5) Uani 1 1 d . A .
C19 C 0.19341(7) 0.57356(19) 0.35888(9) 0.0226(5) Uani 1 1 d U A .
C20 C 0.24708(7) 0.57271(19) 0.45490(10) 0.0236(5) Uani 1 1 d . . .
C21 C 0.21277(7) 0.5961(2) 0.67182(10) 0.0266(6) Uani 1 1 d . . .
C22 C 0.22218(8) 0.6920(2) 0.68839(11) 0.0360(7) Uani 1 1 d . . .
H22A H 0.2166 0.7425 0.6613 0.043 Uiso 1 1 calc R . .
C23 C 0.23992(9) 0.7140(3) 0.74514(13) 0.0458(8) Uani 1 1 d . . .
H23A H 0.2460 0.7799 0.7564 0.055 Uiso 1 1 calc R . .
C24 C 0.24871(9) 0.6421(3) 0.78492(12) 0.0437(8) Uani 1 1 d . . .
H24A H 0.2610 0.6582 0.8233 0.052 Uiso 1 1 calc R . .
C25 C 0.23966(9) 0.5466(3) 0.76893(11) 0.0437(8) Uani 1 1 d . . .
H25A H 0.2458 0.4964 0.7962 0.052 Uiso 1 1 calc R . .
C26 C 0.22139(9) 0.5239(2) 0.71230(11) 0.0351(6) Uani 1 1 d . . .
H26A H 0.2148 0.4581 0.7014 0.042 Uiso 1 1 calc R . .
C27 C 0.03253(7) 0.3424(2) 0.51467(10) 0.0271(6) Uani 1 1 d . . .
C28 C 0.03779(8) 0.2762(3) 0.55701(13) 0.0406(7) Uani 1 1 d . . .
H28A H 0.0655 0.2583 0.5799 0.049 Uiso 1 1 calc R . .
C29 C 0.00282(9) 0.2351(3) 0.56674(14) 0.0475(8) Uani 1 1 d . . .
H29A H 0.0069 0.1894 0.5961 0.057 Uiso 1 1 calc R . .
C30 C -0.03763(9) 0.2606(2) 0.53382(13) 0.0408(7) Uani 1 1 d . . .
H30A H -0.0615 0.2323 0.5402 0.049 Uiso 1 1 calc R . .
C31 C -0.04309(8) 0.3272(2) 0.49194(13) 0.0385(7) Uani 1 1 d . . .
H31A H -0.0709 0.3458 0.4695 0.046 Uiso 1 1 calc R . .
C32 C -0.00842(8) 0.3678(2) 0.48191(12) 0.0333(6) Uani 1 1 d . . .
H32A H -0.0127 0.4133 0.4524 0.040 Uiso 1 1 calc R . .
C33 C 0.10501(8) 0.3384(2) 0.28714(10) 0.0313(6) Uani 1 1 d . A .
C34 C 0.06235(8) 0.3380(3) 0.25513(12) 0.0453(9) Uani 1 1 d . . .
H34A H 0.0421 0.3612 0.2708 0.054 Uiso 1 1 calc R A .
C35 C 0.04890(9) 0.3043(3) 0.20086(12) 0.0540(10) Uani 1 1 d . A .
H35A H 0.0197 0.3059 0.1793 0.065 Uiso 1 1 calc R . .
C36 C 0.07754(9) 0.2686(3) 0.17782(12) 0.0464(8) Uani 1 1 d . . .
H36A H 0.0680 0.2434 0.1409 0.056 Uiso 1 1 calc R A .
C37 C 0.12004(9) 0.2693(3) 0.20839(11) 0.0395(7) Uani 1 1 d . A .
H37A H 0.1399 0.2447 0.1924 0.047 Uiso 1 1 calc R . .
C38 C 0.13412(8) 0.3057(2) 0.26246(11) 0.0312(6) Uani 1 1 d . . .
H38A H 0.1636 0.3085 0.2828 0.037 Uiso 1 1 calc R A .
C39 C 0.28482(7) 0.6072(2) 0.44192(10) 0.0253(5) Uani 1 1 d . A .
C40 C 0.29952(8) 0.5514(2) 0.40615(10) 0.0275(6) Uani 1 1 d . . .
H40A H 0.2843 0.4948 0.3892 0.033 Uiso 1 1 calc R A .
C41 C 0.33565(8) 0.5770(2) 0.39513(11) 0.0329(6) Uani 1 1 d . A .
H41A H 0.3450 0.5385 0.3705 0.039 Uiso 1 1 calc R . .
C42 C 0.35816(8) 0.6582(2) 0.41980(11) 0.0349(7) Uani 1 1 d . . .
H42A H 0.3835 0.6746 0.4131 0.042 Uiso 1 1 calc R A .
C43 C 0.34404(8) 0.7157(2) 0.45420(11) 0.0318(6) Uani 1 1 d . A .
H43A H 0.3593 0.7727 0.4705 0.038 Uiso 1 1 calc R . .
C44 C 0.30742(8) 0.6907(2) 0.46526(11) 0.0299(6) Uani 1 1 d . . .
H44A H 0.2978 0.7309 0.4889 0.036 Uiso 1 1 calc R A .
C45' C 0.19869(18) 0.6653(5) 0.3402(3) 0.0528(12) Uani 0.555(5) 1 d P A 1
H45A H 0.2193 0.6610 0.3201 0.063 Uiso 0.555(5) 1 calc PR A 1
H45B H 0.2112 0.7079 0.3731 0.063 Uiso 0.555(5) 1 calc PR A 1
C46' C 0.15871(19) 0.7134(5) 0.3021(3) 0.0528(12) Uani 0.555(5) 1 d P A 1
H46A H 0.1362 0.7219 0.3166 0.063 Uiso 0.555(5) 1 calc PR A 1
C47' C 0.1525(2) 0.7430(5) 0.2534(3) 0.0528(12) Uani 0.555(5) 1 d P A 1
H47A H 0.1740 0.7362 0.2371 0.063 Uiso 0.555(5) 1 calc PR A 1
H47B H 0.1262 0.7723 0.2328 0.063 Uiso 0.555(5) 1 calc PR A 1
C45 C 0.1301(2) 0.5686(6) 0.2812(3) 0.0460(13) Uani 0.445(5) 1 d P A 2
H45C H 0.1013 0.5570 0.2825 0.055 Uiso 0.445(5) 1 calc PR A 2
H45D H 0.1317 0.5353 0.2475 0.055 Uiso 0.445(5) 1 calc PR A 2
C46 C 0.1347(2) 0.6760(6) 0.2736(3) 0.0460(13) Uani 0.445(5) 1 d P A 2
H46B H 0.1328 0.7187 0.3022 0.055 Uiso 0.445(5) 1 calc PR A 2
C47 C 0.1410(2) 0.7140(7) 0.2303(3) 0.0460(13) Uani 0.445(5) 1 d P A 2
H47C H 0.1430 0.6732 0.2011 0.055 Uiso 0.445(5) 1 calc PR A 2
H47D H 0.1437 0.7826 0.2277 0.055 Uiso 0.445(5) 1 calc PR A 2
C48 C 0.20484(7) 0.36069(19) 0.45219(10) 0.0210(5) Uani 1 1 d . A .
H48A H 0.1804 0.3207 0.4528 0.025 Uiso 1 1 calc R . .
H48B H 0.2193 0.3853 0.4905 0.025 Uiso 1 1 calc R . .
C49 C 0.23503(8) 0.2985(2) 0.43425(10) 0.0252(5) Uani 1 1 d . . .
C50 C 0.27747(8) 0.3245(2) 0.45002(11) 0.0325(6) Uani 1 1 d . A .
H50A H 0.2871 0.3796 0.4734 0.039 Uiso 1 1 calc R . .
C51 C 0.30623(9) 0.2719(3) 0.43252(13) 0.0436(8) Uani 1 1 d . . .
C52 C 0.29138(12) 0.1915(3) 0.39876(14) 0.0529(9) Uani 1 1 d . A .
H52A H 0.3103 0.1550 0.3859 0.063 Uiso 1 1 calc R . .
C53 C 0.24961(12) 0.1636(3) 0.38357(13) 0.0488(8) Uani 1 1 d . . .
H53A H 0.2401 0.1073 0.3611 0.059 Uiso 1 1 calc R A .
C54 C 0.22138(10) 0.2175(2) 0.40107(11) 0.0367(7) Uani 1 1 d . A .
H54A H 0.1925 0.1985 0.3901 0.044 Uiso 1 1 calc R . .
C55 C 0.35165(10) 0.3027(3) 0.44959(19) 0.0731(13) Uani 1 1 d . A .
H55A H 0.3672 0.2577 0.4337 0.110 Uiso 1 1 calc R . .
H55B H 0.3641 0.3020 0.4904 0.110 Uiso 1 1 calc R . .
H55C H 0.3533 0.3687 0.4358 0.110 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N2 2.0102(19) . ?
Co N3 2.104(2) . ?
Co N1 2.1097(19) . ?
Co Cl 2.2794(7) . ?
N1 C4 1.362(3) . ?
N1 C1 1.404(3) . ?
N2 C6 1.376(3) . ?
N2 C9 1.383(3) . ?
N3 C11 1.367(3) . ?
N3 C14 1.399(3) . ?
N4 C19 1.329(4) . ?
N4 C16 1.404(4) . ?
N4 C45 1.450(7) . ?
C1 C20 1.384(3) . ?
C1 C2 1.444(3) . ?
C2 C3 1.346(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.450(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.424(3) . ?
C5 C6 1.384(3) . ?
C5 C21 1.496(3) . ?
C6 C7 1.447(3) . ?
C7 C8 1.350(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.458(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(4) . ?
C10 C11 1.424(3) . ?
C10 C27 1.503(3) . ?
C11 C12 1.439(4) . ?
C12 C13 1.348(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.450(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(3) . ?
C15 C16 1.430(4) . ?
C15 C33 1.487(3) . ?
C16 C17 1.412(3) . ?
C17 C18 1.405(4) . ?
C17 C48 1.510(3) . ?
C18 C19 1.398(3) . ?
C18 C20 1.440(3) . ?
C19 C45' 1.378(7) . ?
C20 C39 1.488(3) . ?
C21 C22 1.387(4) . ?
C21 C26 1.387(4) . ?
C22 C23 1.397(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.373(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.391(3) . ?
C27 C28 1.374(4) . ?
C28 C29 1.396(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.368(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.389(4) . ?
C33 C38 1.399(4) . ?
C34 C35 1.380(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.373(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.376(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.393(4) . ?
C39 C40 1.400(3) . ?
C40 C41 1.378(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.374(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45' C46' 1.517(8) . ?
C45' H45A 0.9900 . ?
C45' H45B 0.9900 . ?
C46' C47' 1.252(8) . ?
C46' H46A 0.9500 . ?
C47' H47A 0.9500 . ?
C47' H47B 0.9500 . ?
C45 C46 1.503(11) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.300(10) . ?
C46 H46B 0.9500 . ?
C47 H47C 0.9500 . ?
C47 H47D 0.9500 . ?
C48 C49 1.507(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.379(4) . ?
C49 C50 1.390(4) . ?
C50 C51 1.392(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.384(5) . ?
C51 C55 1.499(5) . ?
C52 C53 1.377(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(4) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
N2 Co N3 88.95(8) . . ?
N2 Co N1 89.78(7) . . ?
N3 Co N1 147.86(8) . . ?
N2 Co Cl 120.06(6) . . ?
N3 Co Cl 105.43(6) . . ?
N1 Co Cl 102.93(6) . . ?
C4 N1 C1 105.69(19) . . ?
C4 N1 Co 123.29(15) . . ?
C1 N1 Co 130.98(15) . . ?
C6 N2 C9 106.60(19) . . ?
C6 N2 Co 126.25(16) . . ?
C9 N2 Co 126.30(16) . . ?
C11 N3 C14 105.4(2) . . ?
C11 N3 Co 123.86(16) . . ?
C14 N3 Co 130.60(16) . . ?
C19 N4 C16 109.1(2) . . ?
C19 N4 C45 116.8(4) . . ?
C16 N4 C45 131.7(4) . . ?
C20 C1 N1 124.6(2) . . ?
C20 C1 C2 126.1(2) . . ?
N1 C1 C2 109.2(2) . . ?
C3 C2 C1 107.5(2) . . ?
C3 C2 H2A 126.2 . . ?
C1 C2 H2A 126.2 . . ?
C2 C3 C4 107.0(2) . . ?
C2 C3 H3A 126.5 . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C5 126.9(2) . . ?
N1 C4 C3 110.5(2) . . ?
C5 C4 C3 122.6(2) . . ?
C6 C5 C4 124.9(2) . . ?
C6 C5 C21 117.8(2) . . ?
C4 C5 C21 117.0(2) . . ?
N2 C6 C5 125.3(2) . . ?
N2 C6 C7 109.4(2) . . ?
C5 C6 C7 125.1(2) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 H7A 126.1 . . ?
C6 C7 H7A 126.1 . . ?
C7 C8 C9 106.8(2) . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
C10 C9 N2 125.2(2) . . ?
C10 C9 C8 125.3(2) . . ?
N2 C9 C8 109.2(2) . . ?
C9 C10 C11 124.4(2) . . ?
C9 C10 C27 118.5(2) . . ?
C11 C10 C27 116.9(2) . . ?
N3 C11 C10 126.5(2) . . ?
N3 C11 C12 110.7(2) . . ?
C10 C11 C12 122.8(2) . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 H12A 126.3 . . ?
C11 C12 H12A 126.3 . . ?
C12 C13 C14 107.0(2) . . ?
C12 C13 H13A 126.5 . . ?
C14 C13 H13A 126.5 . . ?
C15 C14 N3 125.0(2) . . ?
C15 C14 C13 125.4(2) . . ?
N3 C14 C13 109.4(2) . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 C33 121.3(2) . . ?
C16 C15 C33 118.7(2) . . ?
C17 C16 N4 107.5(2) . . ?
C17 C16 C15 128.1(2) . . ?
N4 C16 C15 123.9(2) . . ?
C16 C17 C18 106.3(2) . . ?
C16 C17 C48 124.9(2) . . ?
C18 C17 C48 125.9(2) . . ?
C19 C18 C17 107.7(2) . . ?
C19 C18 C20 123.6(2) . . ?
C17 C18 C20 128.5(2) . . ?
N4 C19 C45' 118.6(3) . . ?
N4 C19 C18 109.5(2) . . ?
C45' C19 C18 130.4(3) . . ?
C1 C20 C18 119.3(2) . . ?
C1 C20 C39 121.7(2) . . ?
C18 C20 C39 118.9(2) . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 C5 121.7(2) . . ?
C26 C21 C5 119.4(3) . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C32 C27 C28 118.4(2) . . ?
C32 C27 C10 120.1(2) . . ?
C28 C27 C10 121.5(2) . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C38 118.2(2) . . ?
C34 C33 C15 122.0(2) . . ?
C38 C33 C15 119.8(2) . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C37 C38 C33 120.2(2) . . ?
C37 C38 H38A 119.9 . . ?
C33 C38 H38A 119.9 . . ?
C44 C39 C40 117.9(2) . . ?
C44 C39 C20 123.3(2) . . ?
C40 C39 C20 118.7(2) . . ?
C41 C40 C39 121.2(3) . . ?
C41 C40 H40A 119.4 . . ?
C39 C40 H40A 119.4 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.2(2) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C42 C43 C44 120.1(3) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C39 C44 C43 120.5(2) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C19 C45' C46' 115.5(5) . . ?
C19 C45' H45A 108.4 . . ?
C46' C45' H45A 108.4 . . ?
C19 C45' H45B 108.4 . . ?
C46' C45' H45B 108.4 . . ?
H45A C45' H45B 107.5 . . ?
C47' C46' C45' 126.3(7) . . ?
C47' C46' H46A 116.8 . . ?
C45' C46' H46A 116.8 . . ?
C46' C47' H47A 120.0 . . ?
C46' C47' H47B 120.0 . . ?
H47A C47' H47B 120.0 . . ?
N4 C45 C46 118.3(6) . . ?
N4 C45 H45C 107.7 . . ?
C46 C45 H45C 107.7 . . ?
N4 C45 H45D 107.7 . . ?
C46 C45 H45D 107.7 . . ?
H45C C45 H45D 107.1 . . ?
C47 C46 C45 123.7(8) . . ?
C47 C46 H46B 118.1 . . ?
C45 C46 H46B 118.1 . . ?
C46 C47 H47C 120.0 . . ?
C46 C47 H47D 120.0 . . ?
H47C C47 H47D 120.0 . . ?
C17 C48 C49 110.89(18) . . ?
C17 C48 H48A 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C17 C48 H48B 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 108.0 . . ?
C54 C49 C50 118.8(2) . . ?
C54 C49 C48 121.6(2) . . ?
C50 C49 C48 119.6(2) . . ?
C49 C50 C51 121.8(3) . . ?
C49 C50 H50A 119.1 . . ?
C51 C50 H50A 119.1 . . ?
C52 C51 C50 117.9(3) . . ?
C52 C51 C55 121.6(3) . . ?
C50 C51 C55 120.4(4) . . ?
C51 C52 C53 121.1(3) . . ?
C51 C52 H52A 119.4 . . ?
C53 C52 H52A 119.4 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C49 C54 C53 120.3(3) . . ?
C49 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.835
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.070

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 1899 208 ' '
2 0.500 0.500 0.223 1899 208 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cop
_database_code_depnum_ccdc_archive 'CCDC 1411056'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C55 H41 Cl Co N4'
_chemical_formula_sum            'C55 H41 Cl Co N4'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue

_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         852.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_chemical_absolute_configuration ?

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

_cell_length_a                   12.8223(3)
_cell_length_b                   20.6909(5)
_cell_length_c                   21.2390(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.933(3)
_cell_angle_gamma                90.00
_cell_volume                     5390.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10221
_cell_measurement_theta_min      2.8044
_cell_measurement_theta_max      29.1596
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1772
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98002
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43695
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         29.22
_reflns_number_total             13037
_reflns_number_gt                9666
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0893P)²+3.7300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13037
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.54938(2) 0.184755(15) 0.384212(16) 0.02148(10) Uani 1 1 d . . .
Cl Cl 0.60203(6) 0.20621(4) 0.49430(3) 0.03973(18) Uani 1 1 d . . .
N1 N 0.51435(17) 0.27612(10) 0.33876(11) 0.0264(4) Uani 1 1 d . . .
N2 N 0.66760(16) 0.17223(9) 0.34059(10) 0.0226(4) Uani 1 1 d . . .
N3 N 0.52086(16) 0.08419(10) 0.37761(10) 0.0228(4) Uani 1 1 d . . .
N4 N 0.3338(2) 0.17602(12) 0.46948(12) 0.0372(6) Uani 1 1 d . . .
C1 C 0.4306(2) 0.32021(12) 0.33649(14) 0.0310(6) Uani 1 1 d . A .
C2 C 0.4434(2) 0.37637(13) 0.29864(16) 0.0370(6) Uani 1 1 d . . .
H2A H 0.3964 0.4128 0.2886 0.044 Uiso 1 1 calc R . .
C3 C 0.5339(2) 0.36732(13) 0.28056(15) 0.0349(6) Uani 1 1 d . . .
H3A H 0.5631 0.3962 0.2553 0.042 Uiso 1 1 calc R . .
C4 C 0.5791(2) 0.30533(11) 0.30647(13) 0.0260(5) Uani 1 1 d . . .
C5 C 0.67921(19) 0.28181(12) 0.29940(12) 0.0246(5) Uani 1 1 d . . .
C6 C 0.72108(19) 0.22048(12) 0.31799(12) 0.0238(5) Uani 1 1 d . . .
C7 C 0.82323(19) 0.19593(12) 0.31142(13) 0.0262(5) Uani 1 1 d . . .
H7A H 0.8769 0.2201 0.2988 0.031 Uiso 1 1 calc R . .
C8 C 0.82810(19) 0.13280(12) 0.32646(13) 0.0259(5) Uani 1 1 d . . .
H8A H 0.8862 0.1041 0.3271 0.031 Uiso 1 1 calc R . .
C9 C 0.72719(18) 0.11648(11) 0.34170(12) 0.0223(5) Uani 1 1 d . . .
C10 C 0.69093(18) 0.05439(11) 0.34952(12) 0.0223(5) Uani 1 1 d . . .
C11 C 0.58883(19) 0.04082(11) 0.36129(12) 0.0227(5) Uani 1 1 d . . .
C12 C 0.54359(19) -0.02375(12) 0.35779(13) 0.0265(5) Uani 1 1 d . . .
H12A H 0.5748 -0.0620 0.3464 0.032 Uiso 1 1 calc R . .
C13 C 0.4496(2) -0.01971(12) 0.37358(13) 0.0286(5) Uani 1 1 d . . .
H13A H 0.4016 -0.0543 0.3748 0.034 Uiso 1 1 calc R . .
C14 C 0.43556(19) 0.04756(12) 0.38845(12) 0.0257(5) Uani 1 1 d . A .
C15 C 0.3538(2) 0.07267(12) 0.41182(13) 0.0268(5) Uani 1 1 d . . .
C16 C 0.3433(2) 0.14196(13) 0.41454(12) 0.0271(5) Uani 1 1 d . A .
C17 C 0.34587(18) 0.18747(11) 0.36640(12) 0.0216(5) Uani 1 1 d . . .
C18 C 0.33968(19) 0.24886(12) 0.39482(13) 0.0273(5) Uani 1 1 d . A .
C19 C 0.33129(19) 0.23827(13) 0.45802(12) 0.0270(5) Uani 1 1 d . A .
C20 C 0.3511(2) 0.31101(12) 0.36788(15) 0.0310(6) Uani 1 1 d . . .
C21 C 0.7387(2) 0.32472(12) 0.26443(13) 0.0276(5) Uani 1 1 d . . .
C22 C 0.7981(2) 0.37780(15) 0.29489(15) 0.0399(7) Uani 1 1 d . . .
H22A H 0.8042 0.3869 0.3397 0.048 Uiso 1 1 calc R . .
C23 C 0.8486(3) 0.41774(16) 0.26015(18) 0.0488(8) Uani 1 1 d . . .
H23A H 0.8885 0.4544 0.2812 0.059 Uiso 1 1 calc R . .
C24 C 0.8414(2) 0.40462(16) 0.19507(17) 0.0442(8) Uani 1 1 d . . .
H24A H 0.8770 0.4319 0.1718 0.053 Uiso 1 1 calc R . .
C25 C 0.7830(3) 0.35226(15) 0.16445(16) 0.0413(7) Uani 1 1 d . . .
H25A H 0.7778 0.3431 0.1198 0.050 Uiso 1 1 calc R . .
C26 C 0.7312(2) 0.31243(13) 0.19891(15) 0.0349(6) Uani 1 1 d . . .
H26A H 0.6901 0.2764 0.1773 0.042 Uiso 1 1 calc R . .
C27 C 0.75902(18) -0.00148(12) 0.34111(13) 0.0259(5) Uani 1 1 d . . .
C28 C 0.7901(2) -0.00933(14) 0.28384(15) 0.0347(6) Uani 1 1 d . . .
H28A H 0.7663 0.0211 0.2491 0.042 Uiso 1 1 calc R . .
C29 C 0.8553(2) -0.06083(16) 0.27684(18) 0.0455(8) Uani 1 1 d . . .
H29A H 0.8770 -0.0651 0.2379 0.055 Uiso 1 1 calc R . .
C30 C 0.8882(2) -0.10548(15) 0.3265(2) 0.0513(9) Uani 1 1 d . . .
H30A H 0.9336 -0.1404 0.3221 0.062 Uiso 1 1 calc R . .
C31 C 0.8560(2) -0.09997(14) 0.38254(18) 0.0443(8) Uani 1 1 d . . .
H31A H 0.8775 -0.1319 0.4160 0.053 Uiso 1 1 calc R . .
C32 C 0.7922(2) -0.04789(12) 0.39078(15) 0.0316(6) Uani 1 1 d . . .
H32A H 0.7712 -0.0440 0.4300 0.038 Uiso 1 1 calc R . .
C33 C 0.2752(2) 0.03174(13) 0.43297(13) 0.0279(5) Uani 1 1 d . A .
C34 C 0.3051(2) -0.02610(13) 0.46724(12) 0.0286(5) Uani 1 1 d . . .
H34A H 0.3791 -0.0397 0.4793 0.034 Uiso 1 1 calc R A .
C35 C 0.2277(2) -0.06403(13) 0.48397(12) 0.0289(5) Uani 1 1 d . A .
H35A H 0.2489 -0.1034 0.5072 0.035 Uiso 1 1 calc R . .
C36 C 0.1196(2) -0.04447(14) 0.46676(13) 0.0330(6) Uani 1 1 d . . .
H36A H 0.0665 -0.0708 0.4775 0.040 Uiso 1 1 calc R A .
C37 C 0.0890(2) 0.01364(15) 0.43391(13) 0.0344(6) Uani 1 1 d . A .
H37A H 0.0152 0.0275 0.4228 0.041 Uiso 1 1 calc R . .
C38 C 0.1661(2) 0.05147(14) 0.41730(13) 0.0311(6) Uani 1 1 d . . .
H38A H 0.1448 0.0913 0.3950 0.037 Uiso 1 1 calc R A .
C39 C 0.2796(2) 0.36415(14) 0.37810(15) 0.0366(6) Uani 1 1 d . A .
C40 C 0.1725(2) 0.34835(17) 0.37691(15) 0.0429(7) Uani 1 1 d . . .
H40A H 0.1472 0.3051 0.3692 0.051 Uiso 1 1 calc R A .
C41 C 0.1035(3) 0.3968(2) 0.38709(17) 0.0606(11) Uani 1 1 d . A .
H41A H 0.0312 0.3861 0.3865 0.073 Uiso 1 1 calc R . .
C42 C 0.1380(4) 0.4591(2) 0.39788(19) 0.0690(13) Uani 1 1 d . . .
H42A H 0.0897 0.4916 0.4043 0.083 Uiso 1 1 calc R A .
C43 C 0.2430(4) 0.47507(18) 0.39954(18) 0.0633(11) Uani 1 1 d . A .
H43A H 0.2666 0.5187 0.4069 0.076 Uiso 1 1 calc R . .
C44 C 0.3153(3) 0.42774(15) 0.39047(16) 0.0467(8) Uani 1 1 d . . .
H44A H 0.3882 0.4389 0.3927 0.056 Uiso 1 1 calc R A .
C45 C 0.3528(4) 0.15376(19) 0.5360(2) 0.0301(11) Uani 0.626(6) 1 d P A 1
H45A H 0.3936 0.1125 0.5409 0.036 Uiso 0.626(6) 1 calc PR A 1
H45B H 0.2814 0.1444 0.5431 0.036 Uiso 0.626(6) 1 calc PR A 1
C46 C 0.4139(4) 0.1987(2) 0.5888(2) 0.0328(11) Uani 0.626(6) 1 d P A 1
H46A H 0.4827 0.2140 0.5868 0.039 Uiso 0.626(6) 1 calc PR A 1
C47 C 0.3796(6) 0.2184(3) 0.6375(4) 0.0462(16) Uani 0.626(6) 1 d P A 1
H47A H 0.3111 0.2042 0.6412 0.055 Uiso 0.626(6) 1 calc PR A 1
H47B H 0.4230 0.2471 0.6695 0.055 Uiso 0.626(6) 1 calc PR A 1
C45' C 0.3453(7) 0.2763(3) 0.5149(4) 0.0320(19) Uani 0.374(6) 1 d P A 2
H45C H 0.2735 0.2950 0.5132 0.038 Uiso 0.374(6) 1 calc PR A 2
H45D H 0.3939 0.3127 0.5124 0.038 Uiso 0.374(6) 1 calc PR A 2
C46' C 0.3900(10) 0.2452(5) 0.5806(5) 0.058(3) Uani 0.374(6) 1 d P A 2
H46B H 0.4584 0.2240 0.5889 0.069 Uiso 0.374(6) 1 calc PR A 2
C47' C 0.3431(14) 0.2448(7) 0.6276(7) 0.064(4) Uani 0.374(6) 1 d P A 2
H47C H 0.2747 0.2654 0.6213 0.077 Uiso 0.374(6) 1 calc PR A 2
H47D H 0.3775 0.2237 0.6681 0.077 Uiso 0.374(6) 1 calc PR A 2
C48 C 0.3226(2) 0.17359(12) 0.29380(12) 0.0255(5) Uani 1 1 d . A .
H48A H 0.3591 0.1328 0.2880 0.031 Uiso 1 1 calc R . .
H48B H 0.3533 0.2088 0.2730 0.031 Uiso 1 1 calc R . .
C49 C 0.2018(2) 0.16780(12) 0.25960(12) 0.0260(5) Uani 1 1 d . . .
C50 C 0.1501(2) 0.10815(14) 0.25283(15) 0.0373(6) Uani 1 1 d . A .
H50A H 0.1911 0.0706 0.2701 0.045 Uiso 1 1 calc R . .
C51 C 0.0391(2) 0.10256(14) 0.22112(15) 0.0402(7) Uani 1 1 d . . .
H51A H 0.0053 0.0613 0.2179 0.048 Uiso 1 1 calc R A .
C52 C -0.0232(2) 0.15610(14) 0.19412(14) 0.0337(6) Uani 1 1 d . A .
C53 C 0.0294(2) 0.21540(14) 0.20208(17) 0.0429(7) Uani 1 1 d . . .
H53A H -0.0115 0.2532 0.1856 0.051 Uiso 1 1 calc R A .
C54 C 0.1400(2) 0.22093(14) 0.23341(16) 0.0411(7) Uani 1 1 d . A .
H54A H 0.1738 0.2622 0.2369 0.049 Uiso 1 1 calc R . .
C55 C -0.1415(2) 0.14960(17) 0.15683(16) 0.0444(7) Uani 1 1 d . . .
H55A H -0.1716 0.1923 0.1417 0.067 Uiso 1 1 calc R A .
H55B H -0.1810 0.1310 0.1856 0.067 Uiso 1 1 calc R . .
H55C H -0.1493 0.1213 0.1188 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co N2 2.010(2) . ?
Co N1 2.111(2) . ?
Co N3 2.110(2) . ?
Co Cl 2.2805(7) . ?
N1 C4 1.362(3) . ?
N1 C1 1.399(3) . ?
N2 C6 1.374(3) . ?
N2 C9 1.380(3) . ?
N3 C11 1.364(3) . ?
N3 C14 1.404(3) . ?
N4 C19 1.309(4) . ?
N4 C16 1.398(3) . ?
N4 C45 1.437(5) . ?
C1 C20 1.384(4) . ?
C1 C2 1.449(4) . ?
C2 C3 1.337(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.448(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.422(3) . ?
C5 C6 1.389(3) . ?
C5 C21 1.501(3) . ?
C6 C7 1.449(3) . ?
C7 C8 1.342(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.462(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.430(3) . ?
C10 C27 1.490(3) . ?
C11 C12 1.450(3) . ?
C12 C13 1.344(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.450(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(3) . ?
C15 C16 1.443(4) . ?
C15 C33 1.483(3) . ?
C16 C17 1.398(3) . ?
C17 C18 1.418(3) . ?
C17 C48 1.510(3) . ?
C18 C19 1.395(4) . ?
C18 C20 1.432(4) . ?
C19 C45' 1.408(7) . ?
C20 C39 1.487(4) . ?
C21 C22 1.385(4) . ?
C21 C26 1.390(4) . ?
C22 C23 1.388(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.398(4) . ?
C27 C28 1.395(4) . ?
C28 C29 1.389(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.373(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.374(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.401(3) . ?
C33 C34 1.395(4) . ?
C34 C35 1.390(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.393(4) . ?
C39 C40 1.406(4) . ?
C40 C41 1.394(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.361(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.376(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.400(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.492(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.302(9) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C47 H47B 0.9500 . ?
C45' C46' 1.489(13) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 1.308(17) . ?
C46' H46B 0.9500 . ?
C47' H47C 0.9500 . ?
C47' H47D 0.9500 . ?
C48 C49 1.512(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.374(4) . ?
C49 C50 1.389(4) . ?
C50 C51 1.390(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.388(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(4) . ?
C52 C55 1.499(4) . ?
C53 C54 1.385(4) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
N2 Co N1 89.61(8) . . ?
N2 Co N3 88.95(8) . . ?
N1 Co N3 147.47(8) . . ?
N2 Co Cl 117.38(6) . . ?
N1 Co Cl 104.75(6) . . ?
N3 Co Cl 104.71(6) . . ?
C4 N1 C1 105.5(2) . . ?
C4 N1 Co 123.23(16) . . ?
C1 N1 Co 131.21(17) . . ?
C6 N2 C9 106.45(19) . . ?
C6 N2 Co 125.96(16) . . ?
C9 N2 Co 126.00(16) . . ?
C11 N3 C14 105.8(2) . . ?
C11 N3 Co 123.66(16) . . ?
C14 N3 Co 130.52(16) . . ?
C19 N4 C16 110.1(2) . . ?
C19 N4 C45 119.1(3) . . ?
C16 N4 C45 128.9(3) . . ?
C20 C1 N1 124.0(2) . . ?
C20 C1 C2 126.6(2) . . ?
N1 C1 C2 109.4(2) . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
C2 C3 C4 107.4(2) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C5 127.1(2) . . ?
N1 C4 C3 110.5(2) . . ?
C5 C4 C3 122.4(2) . . ?
C6 C5 C4 124.7(2) . . ?
C6 C5 C21 118.1(2) . . ?
C4 C5 C21 117.1(2) . . ?
N2 C6 C5 124.9(2) . . ?
N2 C6 C7 109.6(2) . . ?
C5 C6 C7 125.3(2) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
C7 C8 C9 107.1(2) . . ?
C7 C8 H8A 126.4 . . ?
C9 C8 H8A 126.4 . . ?
N2 C9 C10 124.8(2) . . ?
N2 C9 C8 108.9(2) . . ?
C10 C9 C8 126.0(2) . . ?
C9 C10 C11 123.8(2) . . ?
C9 C10 C27 118.3(2) . . ?
C11 C10 C27 117.8(2) . . ?
N3 C11 C10 126.9(2) . . ?
N3 C11 C12 110.1(2) . . ?
C10 C11 C12 123.0(2) . . ?
C13 C12 C11 107.7(2) . . ?
C13 C12 H12A 126.1 . . ?
C11 C12 H12A 126.1 . . ?
C12 C13 C14 106.9(2) . . ?
C12 C13 H13A 126.5 . . ?
C14 C13 H13A 126.5 . . ?
C15 C14 N3 124.3(2) . . ?
C15 C14 C13 126.4(2) . . ?
N3 C14 C13 109.3(2) . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 C33 123.1(2) . . ?
C16 C15 C33 118.4(2) . . ?
C17 C16 N4 107.3(2) . . ?
C17 C16 C15 128.2(2) . . ?
N4 C16 C15 124.5(2) . . ?
C16 C17 C18 106.0(2) . . ?
C16 C17 C48 125.4(2) . . ?
C18 C17 C48 125.9(2) . . ?
C19 C18 C17 107.4(2) . . ?
C19 C18 C20 124.8(2) . . ?
C17 C18 C20 127.5(2) . . ?
N4 C19 C18 109.2(2) . . ?
N4 C19 C45' 113.5(3) . . ?
C18 C19 C45' 135.4(4) . . ?
C1 C20 C18 119.4(2) . . ?
C1 C20 C39 122.7(2) . . ?
C18 C20 C39 117.8(2) . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 C5 121.8(2) . . ?
C26 C21 C5 119.3(2) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C21 C26 C25 120.9(3) . . ?
C21 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C32 C27 C28 118.5(2) . . ?
C32 C27 C10 120.2(2) . . ?
C28 C27 C10 121.4(2) . . ?
C27 C28 C29 121.1(3) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C27 C32 C31 119.8(3) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C38 C33 C34 118.5(2) . . ?
C38 C33 C15 118.8(2) . . ?
C34 C33 C15 122.7(2) . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 120.8(2) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C44 C39 C40 119.3(3) . . ?
C44 C39 C20 122.9(3) . . ?
C40 C39 C20 117.8(3) . . ?
C41 C40 C39 119.4(4) . . ?
C41 C40 H40A 120.3 . . ?
C39 C40 H40A 120.3 . . ?
C42 C41 C40 121.2(4) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.7(4) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C39 C44 C43 119.5(3) . . ?
C39 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
N4 C45 C46 116.2(3) . . ?
N4 C45 H45A 108.2 . . ?
C46 C45 H45A 108.2 . . ?
N4 C45 H45B 108.2 . . ?
C46 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C47 C46 C45 124.7(5) . . ?
C47 C46 H46A 117.7 . . ?
C45 C46 H46A 117.7 . . ?
C46 C47 H47A 120.0 . . ?
C46 C47 H47B 120.0 . . ?
H47A C47 H47B 120.0 . . ?
C19 C45' C46' 118.7(6) . . ?
C19 C45' H45C 107.6 . . ?
C46' C45' H45C 107.6 . . ?
C19 C45' H45D 107.6 . . ?
C46' C45' H45D 107.6 . . ?
H45C C45' H45D 107.1 . . ?
C47' C46' C45' 125.6(12) . . ?
C47' C46' H46B 117.2 . . ?
C45' C46' H46B 117.2 . . ?
C46' C47' H47C 120.0 . . ?
C46' C47' H47D 120.0 . . ?
H47C C47' H47D 120.0 . . ?
C17 C48 C49 112.1(2) . . ?
C17 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C17 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C54 C49 C50 117.9(2) . . ?
C54 C49 C48 121.3(2) . . ?
C50 C49 C48 120.8(2) . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C53 C52 C51 117.1(3) . . ?
C53 C52 C55 121.7(3) . . ?
C51 C52 C55 121.2(3) . . ?
C54 C53 C52 121.7(3) . . ?
C54 C53 H53A 119.2 . . ?
C52 C53 H53A 119.2 . . ?
C49 C54 C53 121.1(3) . . ?
C49 C54 H54A 119.4 . . ?
C53 C54 H54A 119.4 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.073

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.000 0.000 871 128 ' '
2 -0.067 0.500 0.500 871 128 ' '
_platon_squeeze_details          
; 
;

