# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpnd01
# data_cocl2sar

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H30 Cl2 Co N6, 3(Cl), 3.67(H2 O)'
_chemical_formula_sum            'C14 H37.33 Cl5 Co N6 O3.67'
_chemical_formula_weight         584.69

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_int_tables_number      2

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

_cell_length_a                   9.4847(2)
_cell_length_b                   16.2433(3)
_cell_length_c                   16.9867(3)
_cell_angle_alpha                97.456(1)
_cell_angle_beta                 101.802(2)
_cell_angle_gamma                102.069(2)
_cell_volume                     2464.05(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    51529
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      37.32

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1219
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9884
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            93752
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         37.42
_reflns_number_total             24665
_reflns_number_gt                22189
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury CSD v. 2.3 (2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0400P)²+0.7600P] 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         24665
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.800659(12) 0.456436(7) 0.236410(7) 0.00826(2) Uani 1 1 d . . .
Cl11 Cl 1.11186(3) 0.375114(15) 0.061936(15) 0.01770(4) Uani 1 1 d . . .
Cl12 Cl 0.48403(3) 0.540032(16) 0.406087(15) 0.01903(4) Uani 1 1 d . . .
C11 C 0.99669(9) 0.40620(6) 0.12721(5) 0.01228(13) Uani 1 1 d . . .
C12A C 0.88021(10) 0.32472(6) 0.12550(6) 0.01374(14) Uani 1 1 d . . .
H12A H 0.8154 0.3055 0.0696 0.016 Uiso 1 1 calc R . .
H12B H 0.9309 0.2790 0.1387 0.016 Uiso 1 1 calc R . .
N13A N 0.78655(8) 0.33765(5) 0.18471(4) 0.01076(11) Uani 1 1 d . . .
H13A H 0.6885 0.3158 0.1555 0.013 Uiso 1 1 calc R . .
C14A C 0.81051(10) 0.28730(6) 0.25194(6) 0.01396(14) Uani 1 1 d . . .
H14A H 0.9173 0.3000 0.2794 0.017 Uiso 1 1 calc R . .
H14B H 0.7752 0.2252 0.2299 0.017 Uiso 1 1 calc R . .
C15A C 0.72258(10) 0.31400(5) 0.31144(5) 0.01384(14) Uani 1 1 d . . .
H15A H 0.6150 0.2965 0.2853 0.017 Uiso 1 1 calc R . .
H15B H 0.7410 0.2866 0.3601 0.017 Uiso 1 1 calc R . .
N16A N 0.77234(8) 0.40912(5) 0.33582(4) 0.01082(11) Uani 1 1 d . . .
H16A H 0.8663 0.4205 0.3706 0.013 Uiso 1 1 calc R . .
C17A C 0.67676(10) 0.44453(6) 0.38505(5) 0.01356(14) Uani 1 1 d . . .
H17A H 0.7385 0.4737 0.4398 0.016 Uiso 1 1 calc R . .
H17B H 0.5994 0.3968 0.3925 0.016 Uiso 1 1 calc R . .
C12B C 1.09901(9) 0.44195(6) 0.21185(6) 0.01350(14) Uani 1 1 d . . .
H12C H 1.1409 0.3960 0.2330 0.016 Uiso 1 1 calc R . .
H12D H 1.1825 0.4879 0.2075 0.016 Uiso 1 1 calc R . .
N13B N 1.01949(8) 0.47714(5) 0.27078(5) 0.01123(11) Uani 1 1 d . . .
H13B H 1.0387 0.4511 0.3161 0.013 Uiso 1 1 calc R . .
C14B C 1.08120(10) 0.57068(6) 0.30107(6) 0.01466(14) Uani 1 1 d . . .
H14C H 1.0836 0.6015 0.2546 0.018 Uiso 1 1 calc R . .
H14D H 1.1835 0.5818 0.3352 0.018 Uiso 1 1 calc R . .
C15B C 0.98048(10) 0.60016(6) 0.35113(6) 0.01512(14) Uani 1 1 d . . .
H15C H 0.9848 0.5732 0.4003 0.018 Uiso 1 1 calc R . .
H15D H 1.0106 0.6631 0.3687 0.018 Uiso 1 1 calc R . .
N16B N 0.82745(8) 0.57330(5) 0.29683(5) 0.01170(11) Uani 1 1 d . . .
H16B H 0.8263 0.6086 0.2579 0.014 Uiso 1 1 calc R . .
C17B C 0.71281(11) 0.58961(6) 0.34116(6) 0.01516(14) Uani 1 1 d . . .
H17C H 0.6582 0.6279 0.3140 0.018 Uiso 1 1 calc R . .
H17D H 0.7627 0.6193 0.3978 0.018 Uiso 1 1 calc R . .
C12C C 0.92921(10) 0.47394(6) 0.09024(5) 0.01328(13) Uani 1 1 d . . .
H12E H 1.0088 0.5259 0.0949 0.016 Uiso 1 1 calc R . .
H12F H 0.8828 0.4521 0.0314 0.016 Uiso 1 1 calc R . .
N13C N 0.81495(8) 0.49671(5) 0.13231(4) 0.01125(11) Uani 1 1 d . . .
H13C H 0.8379 0.5562 0.1446 0.013 Uiso 1 1 calc R . .
C14C C 0.66329(10) 0.46997(7) 0.07670(5) 0.01563(15) Uani 1 1 d . . .
H14E H 0.6385 0.4081 0.0535 0.019 Uiso 1 1 calc R . .
H14F H 0.6575 0.5025 0.0312 0.019 Uiso 1 1 calc R . .
C15C C 0.55798(10) 0.48887(7) 0.12822(6) 0.01574(15) Uani 1 1 d . . .
H15E H 0.5777 0.5513 0.1478 0.019 Uiso 1 1 calc R . .
H15F H 0.4539 0.4680 0.0960 0.019 Uiso 1 1 calc R . .
N16C N 0.58420(8) 0.44350(5) 0.19880(4) 0.01118(11) Uani 1 1 d . . .
H16C H 0.5437 0.3856 0.1777 0.013 Uiso 1 1 calc R . .
C17C C 0.50019(10) 0.46693(6) 0.26004(5) 0.01373(14) Uani 1 1 d . . .
H17E H 0.4293 0.4149 0.2652 0.016 Uiso 1 1 calc R . .
H17F H 0.4423 0.5075 0.2404 0.016 Uiso 1 1 calc R . .
C18 C 0.60254(10) 0.50765(6) 0.34375(5) 0.01274(13) Uani 1 1 d . . .
Co2 Co 0.447493(12) -0.102287(7) 0.215118(7) 0.00833(2) Uani 1 1 d . . .
Cl21 Cl -0.02190(2) -0.091715(16) 0.045536(15) 0.01854(4) Uani 1 1 d . . .
Cl22 Cl 0.91235(3) -0.120429(18) 0.384602(16) 0.02200(5) Uani 1 1 d . . .
C21 C 0.15407(9) -0.09379(6) 0.10885(5) 0.01221(13) Uani 1 1 d . . .
C22A C 0.19516(10) -0.17208(6) 0.06854(5) 0.01329(13) Uani 1 1 d . . .
H22A H 0.1211 -0.2243 0.0703 0.016 Uiso 1 1 calc R . .
H22B H 0.1916 -0.1687 0.0104 0.016 Uiso 1 1 calc R . .
N23A N 0.34636(8) -0.17894(5) 0.10966(4) 0.01073(11) Uani 1 1 d . . .
H23A H 0.3350 -0.2344 0.1202 0.013 Uiso 1 1 calc R . .
C24A C 0.45177(10) -0.16972(6) 0.05521(5) 0.01417(14) Uani 1 1 d . . .
H24A H 0.4547 -0.1161 0.0331 0.017 Uiso 1 1 calc R . .
H24B H 0.4208 -0.2185 0.0089 0.017 Uiso 1 1 calc R . .
C25A C 0.60200(10) -0.16799(6) 0.10707(5) 0.01392(14) Uani 1 1 d . . .
H25A H 0.6010 -0.2232 0.1260 0.017 Uiso 1 1 calc R . .
H25B H 0.6787 -0.1576 0.0754 0.017 Uiso 1 1 calc R . .
N26A N 0.63354(8) -0.09701(5) 0.17813(4) 0.01071(11) Uani 1 1 d . . .
H26A H 0.6519 -0.0465 0.1576 0.013 Uiso 1 1 calc R . .
C27A C 0.77190(9) -0.09456(6) 0.23995(6) 0.01396(14) Uani 1 1 d . . .
H27A H 0.8411 -0.0376 0.2487 0.017 Uiso 1 1 calc R . .
H27B H 0.8209 -0.1378 0.2187 0.017 Uiso 1 1 calc R . .
C22B C 0.26401(10) -0.01032(6) 0.10910(5) 0.01296(13) Uani 1 1 d . . .
H22C H 0.2793 -0.0089 0.0533 0.016 Uiso 1 1 calc R . .
H22D H 0.2222 0.0386 0.1248 0.016 Uiso 1 1 calc R . .
N23B N 0.41096(8) -0.00120(5) 0.16765(4) 0.01081(11) Uani 1 1 d . . .
H23B H 0.4831 0.0125 0.1386 0.013 Uiso 1 1 calc R . .
C24B C 0.44378(11) 0.07147(6) 0.23769(6) 0.01470(14) Uani 1 1 d . . .
H24C H 0.3602 0.0666 0.2649 0.018 Uiso 1 1 calc R . .
H24D H 0.4589 0.1268 0.2182 0.018 Uiso 1 1 calc R . .
C25B C 0.58335(10) 0.06651(6) 0.29656(6) 0.01500(14) Uani 1 1 d . . .
H25C H 0.6687 0.0765 0.2709 0.018 Uiso 1 1 calc R . .
H25D H 0.6055 0.1105 0.3465 0.018 Uiso 1 1 calc R . .
N26B N 0.55671(8) -0.02096(5) 0.31766(4) 0.01180(11) Uani 1 1 d . . .
H26B H 0.4907 -0.0220 0.3514 0.014 Uiso 1 1 calc R . .
C27B C 0.69362(10) -0.03881(6) 0.36682(5) 0.01569(15) Uani 1 1 d . . .
H27C H 0.6750 -0.0534 0.4192 0.019 Uiso 1 1 calc R . .
H27D H 0.7757 0.0134 0.3795 0.019 Uiso 1 1 calc R . .
C22C C 0.12652(9) -0.10243(6) 0.19300(6) 0.01319(13) Uani 1 1 d . . .
H22E H 0.1013 -0.0500 0.2166 0.016 Uiso 1 1 calc R . .
H22F H 0.0407 -0.1513 0.1873 0.016 Uiso 1 1 calc R . .
N23C N 0.25881(8) -0.11603(5) 0.24999(5) 0.01108(11) Uani 1 1 d . . .
H23C H 0.2776 -0.0750 0.2969 0.013 Uiso 1 1 calc R . .
C24C C 0.22766(10) -0.20034(6) 0.27663(6) 0.01407(14) Uani 1 1 d . . .
H24E H 0.1853 -0.2470 0.2286 0.017 Uiso 1 1 calc R . .
H24F H 0.1560 -0.2018 0.3117 0.017 Uiso 1 1 calc R . .
C25C C 0.37417(10) -0.21057(6) 0.32388(6) 0.01473(14) Uani 1 1 d . . .
H25E H 0.4126 -0.1666 0.3742 0.018 Uiso 1 1 calc R . .
H25F H 0.3621 -0.2678 0.3395 0.018 Uiso 1 1 calc R . .
N26C N 0.47836(8) -0.20024(5) 0.26893(5) 0.01175(11) Uani 1 1 d . . .
H26C H 0.4464 -0.2486 0.2280 0.014 Uiso 1 1 calc R . .
C27C C 0.63286(10) -0.19901(6) 0.31172(6) 0.01521(14) Uani 1 1 d . . .
H27E H 0.6679 -0.2431 0.2804 0.018 Uiso 1 1 calc R . .
H27F H 0.6326 -0.2138 0.3664 0.018 Uiso 1 1 calc R . .
C28 C 0.74004(9) -0.11219(6) 0.32147(5) 0.01384(14) Uani 1 1 d . . .
Cl1 Cl 1.10141(3) 0.411096(15) 0.436143(13) 0.01691(4) Uani 1 1 d . . .
Cl2 Cl 0.85102(3) 0.695784(16) 0.172896(18) 0.02210(5) Uani 1 1 d . . .
Cl3 Cl 0.44041(2) 0.251276(15) 0.119214(15) 0.01783(4) Uani 1 1 d . . .
Cl4 Cl 0.70547(2) 0.071095(14) 0.106373(13) 0.01520(4) Uani 1 1 d . . .
Cl5 Cl 0.31061(3) 0.001318(16) 0.420456(14) 0.01815(4) Uani 1 1 d . . .
Cl6 Cl 0.31296(3) -0.369768(14) 0.140658(16) 0.01833(4) Uani 1 1 d . . .
O1 O 0.93643(17) 0.21728(8) 0.42910(13) 0.0327(5) Uani 0.793(6) 1 d P A 1
H1A H 0.9891 0.2670 0.4308 0.049 Uiso 0.79 1 d P A 1
H1B H 0.9783 0.1807 0.4094 0.049 Uiso 0.79 1 d P A 1
O1' O 0.9814(7) 0.2321(4) 0.4711(5) 0.0337(14) Uiso 0.207(6) 1 d P A 2
H1A' H 1.0156 0.2801 0.4586 0.051 Uiso 0.21 1 d P A 2
H1B' H 0.9980 0.1929 0.4385 0.051 Uiso 0.21 1 d P A 2
O2 O 0.6284(3) 0.64800(16) 0.01607(15) 0.0211(4) Uiso 0.33 1 d P . .
H2A H 0.6975 0.6712 0.0584 0.032 Uiso 0.33 1 d P . .
H2B H 0.6229 0.6842 -0.0158 0.032 Uiso 0.33 1 d P . .
O3 O 0.19211(9) 0.25524(5) 0.22030(5) 0.02241(14) Uani 1 1 d . . .
H3A H 0.2560 0.2536 0.1919 0.034 Uiso 1 1 d . . .
H3B H 0.2380 0.2730 0.2701 0.034 Uiso 1 1 d . . .
O4 O 1.04091(9) 0.09087(5) 0.20503(6) 0.02581(16) Uani 1 1 d . . .
H4A H 0.9520 0.0856 0.1789 0.039 Uiso 1 1 d . . .
H4B H 1.0885 0.1425 0.2098 0.039 Uiso 1 1 d . . .
O5 O 0.44661(13) 0.20349(6) 0.47578(7) 0.0393(2) Uani 1 1 d . . .
H5A H 0.3981 0.1517 0.4597 0.059 Uiso 1 1 d . . .
H5B H 0.5383 0.2046 0.4900 0.059 Uiso 1 1 d . . .
O6 O 0.73395(14) 0.18056(8) 0.51527(7) 0.0411(3) Uani 1 1 d . . .
H6A H 0.7284 0.1322 0.5302 0.062 Uiso 1 1 d . . .
H6B H 0.8019 0.1886 0.4893 0.062 Uiso 1 1 d . . .
O7 O 1.03284(11) 0.08931(7) 0.36514(7) 0.0331(2) Uani 1 1 d . . .
H7A H 1.1034 0.0668 0.3832 0.050 Uiso 1 1 d . . .
H7B H 1.0294 0.0916 0.3150 0.050 Uiso 1 1 d . . .
O8 O 0.34861(9) 0.31300(5) 0.37934(5) 0.02378(15) Uani 1 1 d . . .
H8A H 0.2857 0.3361 0.3968 0.036 Uiso 1 1 d . . .
H8B H 0.3748 0.2800 0.4115 0.036 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N16B 1.9767(7) . ?
Co1 N16C 1.9788(7) . ?
Co1 N13A 1.9789(7) . ?
Co1 N13B 1.9808(7) . ?
Co1 N13C 1.9836(7) . ?
Co1 N16A 1.9875(7) . ?
Cl11 C11 1.8052(9) . ?
Cl12 C18 1.8030(9) . ?
C11 C12B 1.5242(13) . ?
C11 C12C 1.5245(13) . ?
C11 C12A 1.5292(12) . ?
C12A N13A 1.4946(11) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
N13A C14A 1.4962(11) . ?
N13A H13A 0.9300 . ?
C14A C15A 1.5125(13) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A N16A 1.4935(11) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
N16A C17A 1.5019(11) . ?
N16A H16A 0.9300 . ?
C17A C18 1.5250(13) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C12B N13B 1.4960(12) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
N13B C14B 1.4891(11) . ?
N13B H13B 0.9300 . ?
C14B C15B 1.5110(13) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B N16B 1.4936(12) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
N16B C17B 1.4910(12) . ?
N16B H16B 0.9300 . ?
C17B C18 1.5232(13) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C12C N13C 1.4959(11) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
N13C C14C 1.4922(12) . ?
N13C H13C 0.9300 . ?
C14C C15C 1.5080(13) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
C15C N16C 1.4921(12) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
N16C C17C 1.4916(11) . ?
N16C H16C 0.9300 . ?
C17C C18 1.5247(13) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
Co2 N23A 1.9744(7) . ?
Co2 N23C 1.9759(7) . ?
Co2 N26C 1.9788(7) . ?
Co2 N26A 1.9800(7) . ?
Co2 N23B 1.9834(7) . ?
Co2 N26B 1.9861(7) . ?
Cl21 C21 1.8006(9) . ?
Cl22 C28 1.8029(9) . ?
C21 C22C 1.5234(13) . ?
C21 C22A 1.5259(12) . ?
C21 C22B 1.5267(12) . ?
C22A N23A 1.4947(11) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
N23A C24A 1.4930(11) . ?
N23A H23A 0.9300 . ?
C24A C25A 1.5069(13) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A N26A 1.4909(11) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
N26A C27A 1.4934(11) . ?
N26A H26A 0.9300 . ?
C27A C28 1.5260(13) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C22B N23B 1.5040(11) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
N23B C24B 1.4953(11) . ?
N23B H23B 0.9300 . ?
C24B C25B 1.5110(14) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B N26B 1.4933(12) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
N26B C27B 1.4982(12) . ?
N26B H26B 0.9300 . ?
C27B C28 1.5257(13) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C22C N23C 1.4950(11) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
N23C C24C 1.4879(11) . ?
N23C H23C 0.9300 . ?
C24C C25C 1.5092(13) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C N26C 1.4914(12) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
N26C C27C 1.4915(12) . ?
N26C H26C 0.9300 . ?
C27C C28 1.5234(13) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8507 . ?
O1' H1A' 0.8495 . ?
O1' H1B' 0.8500 . ?
O2 H2A 0.8497 . ?
O2 H2B 0.8514 . ?
O3 H3A 0.8503 . ?
O3 H3B 0.8502 . ?
O4 H4A 0.8497 . ?
O4 H4B 0.8500 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8493 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8495 . ?
O7 H7A 0.8505 . ?
O7 H7B 0.8512 . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8502 . ?

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
N16B Co1 N16C 91.48(3) . . ?
N16B Co1 N13A 174.75(3) . . ?
N16C Co1 N13A 92.38(3) . . ?
N16B Co1 N13B 86.06(3) . . ?
N16C Co1 N13B 175.85(3) . . ?
N13A Co1 N13B 90.28(3) . . ?
N16B Co1 N13C 93.15(3) . . ?
N16C Co1 N13C 85.88(3) . . ?
N13A Co1 N13C 90.68(3) . . ?
N13B Co1 N13C 90.91(3) . . ?
N16B Co1 N16A 89.88(3) . . ?
N16C Co1 N16A 90.75(3) . . ?
N13A Co1 N16A 86.51(3) . . ?
N13B Co1 N16A 92.59(3) . . ?
N13C Co1 N16A 175.52(3) . . ?
C12B C11 C12C 112.14(7) . . ?
C12B C11 C12A 112.72(7) . . ?
C12C C11 C12A 112.80(7) . . ?
C12B C11 Cl11 106.49(6) . . ?
C12C C11 Cl11 106.14(6) . . ?
C12A C11 Cl11 105.92(6) . . ?
N13A C12A C11 112.44(7) . . ?
N13A C12A H12A 109.1 . . ?
C11 C12A H12A 109.1 . . ?
N13A C12A H12B 109.1 . . ?
C11 C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C12A N13A C14A 112.32(7) . . ?
C12A N13A Co1 117.78(5) . . ?
C14A N13A Co1 107.26(5) . . ?
C12A N13A H13A 106.2 . . ?
C14A N13A H13A 106.2 . . ?
Co1 N13A H13A 106.2 . . ?
N13A C14A C15A 106.37(7) . . ?
N13A C14A H14A 110.5 . . ?
C15A C14A H14A 110.5 . . ?
N13A C14A H14B 110.5 . . ?
C15A C14A H14B 110.5 . . ?
H14A C14A H14B 108.6 . . ?
N16A C15A C14A 107.21(7) . . ?
N16A C15A H15A 110.3 . . ?
C14A C15A H15A 110.3 . . ?
N16A C15A H15B 110.3 . . ?
C14A C15A H15B 110.3 . . ?
H15A C15A H15B 108.5 . . ?
C15A N16A C17A 112.01(7) . . ?
C15A N16A Co1 107.45(5) . . ?
C17A N16A Co1 118.33(5) . . ?
C15A N16A H16A 106.1 . . ?
C17A N16A H16A 106.1 . . ?
Co1 N16A H16A 106.1 . . ?
N16A C17A C18 111.83(7) . . ?
N16A C17A H17A 109.3 . . ?
C18 C17A H17A 109.3 . . ?
N16A C17A H17B 109.3 . . ?
C18 C17A H17B 109.3 . . ?
H17A C17A H17B 107.9 . . ?
N13B C12B C11 112.05(7) . . ?
N13B C12B H12C 109.2 . . ?
C11 C12B H12C 109.2 . . ?
N13B C12B H12D 109.2 . . ?
C11 C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C14B N13B C12B 112.03(7) . . ?
C14B N13B Co1 107.76(5) . . ?
C12B N13B Co1 118.32(5) . . ?
C14B N13B H13B 106.0 . . ?
C12B N13B H13B 106.0 . . ?
Co1 N13B H13B 106.0 . . ?
N13B C14B C15B 106.79(7) . . ?
N13B C14B H14C 110.4 . . ?
C15B C14B H14C 110.4 . . ?
N13B C14B H14D 110.4 . . ?
C15B C14B H14D 110.4 . . ?
H14C C14B H14D 108.6 . . ?
N16B C15B C14B 106.19(7) . . ?
N16B C15B H15C 110.5 . . ?
C14B C15B H15C 110.5 . . ?
N16B C15B H15D 110.5 . . ?
C14B C15B H15D 110.5 . . ?
H15C C15B H15D 108.7 . . ?
C17B N16B C15B 112.22(7) . . ?
C17B N16B Co1 118.04(6) . . ?
C15B N16B Co1 107.88(5) . . ?
C17B N16B H16B 106.0 . . ?
C15B N16B H16B 106.0 . . ?
Co1 N16B H16B 106.0 . . ?
N16B C17B C18 112.59(7) . . ?
N16B C17B H17C 109.1 . . ?
C18 C17B H17C 109.1 . . ?
N16B C17B H17D 109.1 . . ?
C18 C17B H17D 109.1 . . ?
H17C C17B H17D 107.8 . . ?
N13C C12C C11 111.43(7) . . ?
N13C C12C H12E 109.3 . . ?
C11 C12C H12E 109.3 . . ?
N13C C12C H12F 109.3 . . ?
C11 C12C H12F 109.3 . . ?
H12E C12C H12F 108.0 . . ?
C14C N13C C12C 111.62(7) . . ?
C14C N13C Co1 107.44(5) . . ?
C12C N13C Co1 118.55(5) . . ?
C14C N13C H13C 106.1 . . ?
C12C N13C H13C 106.1 . . ?
Co1 N13C H13C 106.1 . . ?
N13C C14C C15C 106.25(7) . . ?
N13C C14C H14E 110.5 . . ?
C15C C14C H14E 110.5 . . ?
N13C C14C H14F 110.5 . . ?
C15C C14C H14F 110.5 . . ?
H14E C14C H14F 108.7 . . ?
N16C C15C C14C 106.56(7) . . ?
N16C C15C H15E 110.4 . . ?
C14C C15C H15E 110.4 . . ?
N16C C15C H15F 110.4 . . ?
C14C C15C H15F 110.4 . . ?
H15E C15C H15F 108.6 . . ?
C17C N16C C15C 111.30(7) . . ?
C17C N16C Co1 118.59(5) . . ?
C15C N16C Co1 108.14(5) . . ?
C17C N16C H16C 106.0 . . ?
C15C N16C H16C 106.0 . . ?
Co1 N16C H16C 106.0 . . ?
N16C C17C C18 112.11(7) . . ?
N16C C17C H17E 109.2 . . ?
C18 C17C H17E 109.2 . . ?
N16C C17C H17F 109.2 . . ?
C18 C17C H17F 109.2 . . ?
H17E C17C H17F 107.9 . . ?
C17B C18 C17C 112.29(7) . . ?
C17B C18 C17A 112.86(7) . . ?
C17C C18 C17A 112.73(7) . . ?
C17B C18 Cl12 105.65(6) . . ?
C17C C18 Cl12 105.62(6) . . ?
C17A C18 Cl12 107.01(6) . . ?
N23A Co2 N23C 91.07(3) . . ?
N23A Co2 N26C 91.70(3) . . ?
N23C Co2 N26C 86.49(3) . . ?
N23A Co2 N26A 86.42(3) . . ?
N23C Co2 N26A 176.14(3) . . ?
N26C Co2 N26A 90.65(3) . . ?
N23A Co2 N23B 90.91(3) . . ?
N23C Co2 N23B 90.42(3) . . ?
N26C Co2 N23B 175.99(3) . . ?
N26A Co2 N23B 92.54(3) . . ?
N23A Co2 N26B 176.57(3) . . ?
N23C Co2 N26B 91.65(3) . . ?
N26C Co2 N26B 90.55(3) . . ?
N26A Co2 N26B 90.97(3) . . ?
N23B Co2 N26B 86.98(3) . . ?
C22C C21 C22A 112.44(7) . . ?
C22C C21 C22B 112.98(7) . . ?
C22A C21 C22B 112.38(7) . . ?
C22C C21 Cl21 105.83(6) . . ?
C22A C21 Cl21 105.32(6) . . ?
C22B C21 Cl21 107.21(6) . . ?
N23A C22A C21 112.24(7) . . ?
N23A C22A H22A 109.2 . . ?
C21 C22A H22A 109.2 . . ?
N23A C22A H22B 109.2 . . ?
C21 C22A H22B 109.2 . . ?
H22A C22A H22B 107.9 . . ?
C24A N23A C22A 112.42(7) . . ?
C24A N23A Co2 107.21(5) . . ?
C22A N23A Co2 118.05(5) . . ?
C24A N23A H23A 106.1 . . ?
C22A N23A H23A 106.1 . . ?
Co2 N23A H23A 106.1 . . ?
N23A C24A C25A 106.50(7) . . ?
N23A C24A H24A 110.4 . . ?
C25A C24A H24A 110.4 . . ?
N23A C24A H24B 110.4 . . ?
C25A C24A H24B 110.4 . . ?
H24A C24A H24B 108.6 . . ?
N26A C25A C24A 106.42(7) . . ?
N26A C25A H25A 110.4 . . ?
C24A C25A H25A 110.4 . . ?
N26A C25A H25B 110.4 . . ?
C24A C25A H25B 110.4 . . ?
H25A C25A H25B 108.6 . . ?
C25A N26A C27A 112.05(7) . . ?
C25A N26A Co2 107.33(5) . . ?
C27A N26A Co2 118.31(5) . . ?
C25A N26A H26A 106.1 . . ?
C27A N26A H26A 106.1 . . ?
Co2 N26A H26A 106.1 . . ?
N26A C27A C28 111.97(7) . . ?
N26A C27A H27A 109.2 . . ?
C28 C27A H27A 109.2 . . ?
N26A C27A H27B 109.2 . . ?
C28 C27A H27B 109.2 . . ?
H27A C27A H27B 107.9 . . ?
N23B C22B C21 111.53(7) . . ?
N23B C22B H22C 109.3 . . ?
C21 C22B H22C 109.3 . . ?
N23B C22B H22D 109.3 . . ?
C21 C22B H22D 109.3 . . ?
H22C C22B H22D 108.0 . . ?
C24B N23B C22B 112.50(7) . . ?
C24B N23B Co2 106.76(5) . . ?
C22B N23B Co2 118.11(5) . . ?
C24B N23B H23B 106.2 . . ?
C22B N23B H23B 106.2 . . ?
Co2 N23B H23B 106.2 . . ?
N23B C24B C25B 106.95(7) . . ?
N23B C24B H24C 110.3 . . ?
C25B C24B H24C 110.3 . . ?
N23B C24B H24D 110.3 . . ?
C25B C24B H24D 110.3 . . ?
H24C C24B H24D 108.6 . . ?
N26B C25B C24B 107.28(7) . . ?
N26B C25B H25C 110.3 . . ?
C24B C25B H25C 110.3 . . ?
N26B C25B H25D 110.3 . . ?
C24B C25B H25D 110.3 . . ?
H25C C25B H25D 108.5 . . ?
C25B N26B C27B 112.85(7) . . ?
C25B N26B Co2 106.92(5) . . ?
C27B N26B Co2 118.15(6) . . ?
C25B N26B H26B 106.0 . . ?
C27B N26B H26B 106.0 . . ?
Co2 N26B H26B 106.0 . . ?
N26B C27B C28 111.94(7) . . ?
N26B C27B H27C 109.2 . . ?
C28 C27B H27C 109.2 . . ?
N26B C27B H27D 109.2 . . ?
C28 C27B H27D 109.2 . . ?
H27C C27B H27D 107.9 . . ?
N23C C22C C21 112.05(7) . . ?
N23C C22C H22E 109.2 . . ?
C21 C22C H22E 109.2 . . ?
N23C C22C H22F 109.2 . . ?
C21 C22C H22F 109.2 . . ?
H22E C22C H22F 107.9 . . ?
C24C N23C C22C 112.27(7) . . ?
C24C N23C Co2 107.75(5) . . ?
C22C N23C Co2 118.28(5) . . ?
C24C N23C H23C 105.9 . . ?
C22C N23C H23C 105.9 . . ?
Co2 N23C H23C 105.9 . . ?
N23C C24C C25C 106.56(7) . . ?
N23C C24C H24E 110.4 . . ?
C25C C24C H24E 110.4 . . ?
N23C C24C H24F 110.4 . . ?
C25C C24C H24F 110.4 . . ?
H24E C24C H24F 108.6 . . ?
N26C C25C C24C 106.71(7) . . ?
N26C C25C H25E 110.4 . . ?
C24C C25C H25E 110.4 . . ?
N26C C25C H25F 110.4 . . ?
C24C C25C H25F 110.4 . . ?
H25E C25C H25F 108.6 . . ?
C25C N26C C27C 112.10(7) . . ?
C25C N26C Co2 106.82(5) . . ?
C27C N26C Co2 117.84(5) . . ?
C25C N26C H26C 106.5 . . ?
C27C N26C H26C 106.5 . . ?
Co2 N26C H26C 106.5 . . ?
N26C C27C C28 112.45(7) . . ?
N26C C27C H27E 109.1 . . ?
C28 C27C H27E 109.1 . . ?
N26C C27C H27F 109.1 . . ?
C28 C27C H27F 109.1 . . ?
H27E C27C H27F 107.8 . . ?
C27C C28 C27B 113.47(8) . . ?
C27C C28 C27A 111.62(7) . . ?
C27B C28 C27A 112.59(8) . . ?
C27C C28 Cl22 105.30(6) . . ?
C27B C28 Cl22 106.60(6) . . ?
C27A C28 Cl22 106.60(6) . . ?
H1A O1 H1B 108.3 . . ?
H1A' O1' H1B' 108.4 . . ?
H2A O2 H2B 108.3 . . ?
H3A O3 H3B 108.3 . . ?
H4A O4 H4B 108.4 . . ?
H5A O5 H5B 108.5 . . ?
H6A O6 H6B 108.4 . . ?
H7A O7 H7B 108.2 . . ?
H8A O8 H8B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12B C11 C12A N13A 57.15(10) . . . . ?
C12C C11 C12A N13A -71.11(9) . . . . ?
Cl11 C11 C12A N13A 173.21(6) . . . . ?
C11 C12A N13A C14A -113.91(8) . . . . ?
C11 C12A N13A Co1 11.46(9) . . . . ?
N16C Co1 N13A C12A 124.54(6) . . . . ?
N13B Co1 N13A C12A -52.28(6) . . . . ?
N13C Co1 N13A C12A 38.63(6) . . . . ?
N16A Co1 N13A C12A -144.86(6) . . . . ?
N16C Co1 N13A C14A -107.64(6) . . . . ?
N13B Co1 N13A C14A 75.54(6) . . . . ?
N13C Co1 N13A C14A 166.45(6) . . . . ?
N16A Co1 N13A C14A -17.04(5) . . . . ?
C12A N13A C14A C15A 173.90(7) . . . . ?
Co1 N13A C14A C15A 42.97(7) . . . . ?
N13A C14A C15A N16A -54.91(9) . . . . ?
C14A C15A N16A C17A 171.40(7) . . . . ?
C14A C15A N16A Co1 39.82(8) . . . . ?
N16B Co1 N16A C15A 171.03(6) . . . . ?
N16C Co1 N16A C15A 79.56(6) . . . . ?
N13A Co1 N16A C15A -12.79(6) . . . . ?
N13B Co1 N16A C15A -102.92(6) . . . . ?
N16B Co1 N16A C17A 43.02(6) . . . . ?
N16C Co1 N16A C17A -48.45(6) . . . . ?
N13A Co1 N16A C17A -140.80(6) . . . . ?
N13B Co1 N16A C17A 129.08(6) . . . . ?
C15A N16A C17A C18 -120.11(8) . . . . ?
Co1 N16A C17A C18 5.73(9) . . . . ?
C12C C11 C12B N13B 59.51(9) . . . . ?
C12A C11 C12B N13B -69.08(9) . . . . ?
Cl11 C11 C12B N13B 175.20(6) . . . . ?
C11 C12B N13B C14B -117.30(8) . . . . ?
C11 C12B N13B Co1 8.98(9) . . . . ?
N16B Co1 N13B C14B -14.52(6) . . . . ?
N13A Co1 N13B C14B 169.26(6) . . . . ?
N13C Co1 N13B C14B 78.57(6) . . . . ?
N16A Co1 N13B C14B -104.22(6) . . . . ?
N16B Co1 N13B C12B -142.83(6) . . . . ?
N13A Co1 N13B C12B 40.95(6) . . . . ?
N13C Co1 N13B C12B -49.74(6) . . . . ?
N16A Co1 N13B C12B 127.47(6) . . . . ?
C12B N13B C14B C15B 173.13(7) . . . . ?
Co1 N13B C14B C15B 41.30(8) . . . . ?
N13B C14B C15B N16B -54.85(9) . . . . ?
C14B C15B N16B C17B 173.61(7) . . . . ?
C14B C15B N16B Co1 41.90(8) . . . . ?
N16C Co1 N16B C17B 39.32(7) . . . . ?
N13B Co1 N16B C17B -144.03(7) . . . . ?
N13C Co1 N16B C17B 125.27(6) . . . . ?
N16A Co1 N16B C17B -51.42(7) . . . . ?
N16C Co1 N16B C15B 167.78(6) . . . . ?
N13B Co1 N16B C15B -15.57(6) . . . . ?
N13C Co1 N16B C15B -106.26(6) . . . . ?
N16A Co1 N16B C15B 77.04(6) . . . . ?
C15B N16B C17B C18 -117.15(8) . . . . ?
Co1 N16B C17B C18 9.24(10) . . . . ?
C12B C11 C12C N13C -71.77(9) . . . . ?
C12A C11 C12C N13C 56.78(9) . . . . ?
Cl11 C11 C12C N13C 172.33(6) . . . . ?
C11 C12C N13C C14C -113.77(8) . . . . ?
C11 C12C N13C Co1 11.86(9) . . . . ?
N16B Co1 N13C C14C -108.16(6) . . . . ?
N16C Co1 N13C C14C -16.90(6) . . . . ?
N13A Co1 N13C C14C 75.44(6) . . . . ?
N13B Co1 N13C C14C 165.74(6) . . . . ?
N16B Co1 N13C C12C 124.22(6) . . . . ?
N16C Co1 N13C C12C -144.53(6) . . . . ?
N13A Co1 N13C C12C -52.19(6) . . . . ?
N13B Co1 N13C C12C 38.11(6) . . . . ?
C12C N13C C14C C15C 174.84(7) . . . . ?
Co1 N13C C14C C15C 43.28(8) . . . . ?
N13C C14C C15C N16C -55.22(9) . . . . ?
C14C C15C N16C C17C 172.46(7) . . . . ?
C14C C15C N16C Co1 40.53(8) . . . . ?
N16B Co1 N16C C17C -48.16(6) . . . . ?
N13A Co1 N16C C17C 128.28(6) . . . . ?
N13C Co1 N16C C17C -141.21(7) . . . . ?
N16A Co1 N16C C17C 41.74(6) . . . . ?
N16B Co1 N16C C15C 79.72(6) . . . . ?
N13A Co1 N16C C15C -103.85(6) . . . . ?
N13C Co1 N16C C15C -13.33(6) . . . . ?
N16A Co1 N16C C15C 169.61(6) . . . . ?
C15C N16C C17C C18 -120.12(8) . . . . ?
Co1 N16C C17C C18 6.25(10) . . . . ?
N16B C17B C18 C17C -69.77(10) . . . . ?
N16B C17B C18 C17A 58.99(10) . . . . ?
N16B C17B C18 Cl12 175.59(6) . . . . ?
N16C C17C C18 C17B 60.28(10) . . . . ?
N16C C17C C18 C17A -68.55(9) . . . . ?
N16C C17C C18 Cl12 174.94(6) . . . . ?
N16A C17A C18 C17B -67.42(9) . . . . ?
N16A C17A C18 C17C 61.11(9) . . . . ?
N16A C17A C18 Cl12 176.79(6) . . . . ?
C22C C21 C22A N23A -70.33(9) . . . . ?
C22B C21 C22A N23A 58.48(10) . . . . ?
Cl21 C21 C22A N23A 174.88(6) . . . . ?
C21 C22A N23A C24A -115.25(8) . . . . ?
C21 C22A N23A Co2 10.36(9) . . . . ?
N23C Co2 N23A C24A 167.38(6) . . . . ?
N26C Co2 N23A C24A -106.10(6) . . . . ?
N26A Co2 N23A C24A -15.55(6) . . . . ?
N23B Co2 N23A C24A 76.94(6) . . . . ?
N23C Co2 N23A C22A 39.26(6) . . . . ?
N26C Co2 N23A C22A 125.78(6) . . . . ?
N26A Co2 N23A C22A -143.67(6) . . . . ?
N23B Co2 N23A C22A -51.18(6) . . . . ?
C22A N23A C24A C25A 173.80(7) . . . . ?
Co2 N23A C24A C25A 42.48(8) . . . . ?
N23A C24A C25A N26A -55.85(9) . . . . ?
C24A C25A N26A C27A 173.29(7) . . . . ?
C24A C25A N26A Co2 41.82(8) . . . . ?
N23A Co2 N26A C25A -14.80(6) . . . . ?
N26C Co2 N26A C25A 76.86(6) . . . . ?
N23B Co2 N26A C25A -105.55(6) . . . . ?
N26B Co2 N26A C25A 167.42(6) . . . . ?
N23A Co2 N26A C27A -142.73(6) . . . . ?
N26C Co2 N26A C27A -51.07(6) . . . . ?
N23B Co2 N26A C27A 126.52(6) . . . . ?
N26B Co2 N26A C27A 39.50(6) . . . . ?
C25A N26A C27A C28 -115.76(8) . . . . ?
Co2 N26A C27A C28 9.91(9) . . . . ?
C22C C21 C22B N23B 57.64(9) . . . . ?
C22A C21 C22B N23B -70.89(9) . . . . ?
Cl21 C21 C22B N23B 173.85(6) . . . . ?
C21 C22B N23B C24B -114.06(8) . . . . ?
C21 C22B N23B Co2 11.05(9) . . . . ?
N23A Co2 N23B C24B 167.00(6) . . . . ?
N23C Co2 N23B C24B 75.92(6) . . . . ?
N26A Co2 N23B C24B -106.55(6) . . . . ?
N26B Co2 N23B C24B -15.71(6) . . . . ?
N23A Co2 N23B C22B 39.12(6) . . . . ?
N23C Co2 N23B C22B -51.95(6) . . . . ?
N26A Co2 N23B C22B 125.57(6) . . . . ?
N26B Co2 N23B C22B -143.59(6) . . . . ?
C22B N23B C24B C25B 173.03(7) . . . . ?
Co2 N23B C24B C25B 41.93(8) . . . . ?
N23B C24B C25B N26B -55.18(9) . . . . ?
C24B C25B N26B C27B 172.16(7) . . . . ?
C24B C25B N26B Co2 40.62(8) . . . . ?
N23C Co2 N26B C25B -104.26(6) . . . . ?
N26C Co2 N26B C25B 169.23(6) . . . . ?
N26A Co2 N26B C25B 78.57(6) . . . . ?
N23B Co2 N26B C25B -13.93(6) . . . . ?
N23C Co2 N26B C27B 127.20(6) . . . . ?
N26C Co2 N26B C27B 40.69(6) . . . . ?
N26A Co2 N26B C27B -49.97(6) . . . . ?
N23B Co2 N26B C27B -142.47(6) . . . . ?
C25B N26B C27B C28 -117.01(8) . . . . ?
Co2 N26B C27B C28 8.69(10) . . . . ?
C22A C21 C22C N23C 58.38(9) . . . . ?
C22B C21 C22C N23C -70.12(9) . . . . ?
Cl21 C21 C22C N23C 172.85(6) . . . . ?
C21 C22C N23C C24C -117.02(8) . . . . ?
C21 C22C N23C Co2 9.45(9) . . . . ?
N23A Co2 N23C C24C 78.07(6) . . . . ?
N26C Co2 N23C C24C -13.56(6) . . . . ?
N23B Co2 N23C C24C 168.99(6) . . . . ?
N26B Co2 N23C C24C -104.01(6) . . . . ?
N23A Co2 N23C C22C -50.54(6) . . . . ?
N26C Co2 N23C C22C -142.18(6) . . . . ?
N23B Co2 N23C C22C 40.38(6) . . . . ?
N26B Co2 N23C C22C 127.37(6) . . . . ?
C22C N23C C24C C25C 172.48(7) . . . . ?
Co2 N23C C24C C25C 40.52(8) . . . . ?
N23C C24C C25C N26C -55.41(9) . . . . ?
C24C C25C N26C C27C 173.46(7) . . . . ?
C24C C25C N26C Co2 42.97(8) . . . . ?
N23A Co2 N26C C25C -107.52(6) . . . . ?
N23C Co2 N26C C25C -16.55(6) . . . . ?
N26A Co2 N26C C25C 166.05(6) . . . . ?
N26B Co2 N26C C25C 75.07(6) . . . . ?
N23A Co2 N26C C27C 125.32(6) . . . . ?
N23C Co2 N26C C27C -143.72(7) . . . . ?
N26A Co2 N26C C27C 38.88(7) . . . . ?
N26B Co2 N26C C27C -52.09(7) . . . . ?
C25C N26C C27C C28 -113.02(8) . . . . ?
Co2 N26C C27C C28 11.56(10) . . . . ?
N26C C27C C28 C27B 57.00(10) . . . . ?
N26C C27C C28 C27A -71.50(10) . . . . ?
N26C C27C C28 Cl22 173.21(6) . . . . ?
N26B C27B C28 C27C -68.76(10) . . . . ?
N26B C27B C28 C27A 59.24(10) . . . . ?
N26B C27B C28 Cl22 175.79(6) . . . . ?
N26A C27A C28 C27C 58.45(10) . . . . ?
N26A C27A C28 C27B -70.52(9) . . . . ?
N26A C27A C28 Cl22 172.93(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13A H13A Cl3 0.93 2.29 3.1873(8) 163.4 .
N16A H16A Cl1 0.93 2.33 3.2272(8) 163.3 .
N13B H13B Cl1 0.93 2.22 3.1437(8) 170.4 .
N16B H16B Cl2 0.93 2.16 3.0877(8) 173.4 .
N13C H13C Cl2 0.93 2.23 3.1481(8) 170.0 .
N16C H16C Cl3 0.93 2.20 3.1314(8) 175.7 .
N23A H23A Cl6 0.93 2.24 3.1728(8) 177.2 .
N26A H26A Cl4 0.93 2.21 3.1356(8) 176.9 .
N23B H23B Cl4 0.93 2.33 3.2249(7) 161.8 .
N26B H26B Cl5 0.93 2.33 3.2380(8) 166.4 .
N23C H23C Cl5 0.93 2.22 3.1391(8) 168.9 .
N26C H26C Cl6 0.93 2.26 3.1670(8) 164.7 .
O1 H1A Cl1 0.85 2.34 3.1843(13) 171.3 .
O1 H1B O7 0.85 1.80 2.6367(17) 169.0 .
O1' H1A' Cl1 0.85 2.23 3.073(6) 175.0 .
O1' H1B' O7 0.85 2.09 2.933(6) 175.0 .
O2 H2A Cl2 0.85 2.11 2.939(2) 164.2 .
O2 H2B Cl3 0.85 2.20 3.032(2) 164.3 2_665
O3 H3A Cl3 0.85 2.34 3.1918(8) 177.4 .
O3 H3B O8 0.85 1.89 2.7388(12) 177.2 .
O4 H4A Cl4 0.85 2.36 3.2071(9) 180.0 .
O4 H4B O3 0.85 1.86 2.7054(12) 179.9 1_655
O5 H5A Cl5 0.85 2.37 3.2035(10) 168.4 .
O5 H5B O6 0.85 1.95 2.7852(17) 167.7 .
O6 H6A Cl5 0.85 2.41 3.2561(11) 173.3 2_656
O6 H6B O1 0.85 1.82 2.6615(16) 172.2 .
O6 H6B O1' 0.85 1.81 2.614(6) 158.0 .
O7 H7A Cl5 0.85 2.44 3.2829(10) 174.0 1_655
O7 H7B O4 0.85 1.89 2.7398(15) 173.4 .
O8 H8A Cl1 0.85 2.48 3.3251(9) 174.3 1_455
O8 H8B O5 0.85 1.90 2.7454(13) 173.8 .

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 1025431'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpnd02
# data_111026g

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H30 Cl2 Co N6), 5Cl, Br, 5(H2 O)'
_chemical_formula_sum            'C28 H70 Br Cl9 Co2 N12 O5'
_chemical_formula_weight         1171.78

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'
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'
Br Br -0.2901 2.4595 '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_space_group_name_Hall  '-P 2ybc'
_symmetry_int_tables_number      14

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                   9.7649(4)
_cell_length_b                   27.6067(8)
_cell_length_c                   9.5645(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 117.183(5)
_cell_angle_gamma                90.0
_cell_volume                     2293.59(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14130
_cell_measurement_theta_min      3.76
_cell_measurement_theta_max      30.73

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40659
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.80
_diffrn_reflns_theta_max         30.75
_reflns_number_total             6677
_reflns_number_gt                4501
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury CSD v. 2.3 (2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6677
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20457(5) 0.378628(15) 0.28226(5) 0.01411(13) Uani 1 1 d . . .
Cl01 Cl 0.48738(10) 0.34694(3) -0.01224(10) 0.0234(2) Uani 1 1 d . . .
Cl02 Cl -0.08354(11) 0.40929(4) 0.57154(11) 0.0289(2) Uani 1 1 d . . .
C1 C 0.3824(4) 0.35884(12) 0.0990(4) 0.0174(7) Uani 1 1 d . . .
C2A C 0.4856(4) 0.39134(14) 0.2356(4) 0.0207(7) Uani 1 1 d . . .
H2AA H 0.5779 0.3730 0.3082 0.025 Uiso 1 1 calc R . .
H2AB H 0.5203 0.4193 0.1950 0.025 Uiso 1 1 calc R . .
N3A N 0.4018(3) 0.40931(10) 0.3230(3) 0.0161(6) Uani 1 1 d . . .
H3A H 0.4677 0.4043 0.4290 0.019 Uiso 1 1 calc R . .
C4A C 0.3732(4) 0.46256(12) 0.3038(4) 0.0193(7) Uani 1 1 d . . .
H4AA H 0.3173 0.4711 0.1910 0.023 Uiso 1 1 calc R . .
H4AB H 0.4718 0.4805 0.3517 0.023 Uiso 1 1 calc R . .
C5A C 0.2779(4) 0.47489(12) 0.3855(4) 0.0197(7) Uani 1 1 d . . .
H5AA H 0.3371 0.4688 0.4998 0.024 Uiso 1 1 calc R . .
H5AB H 0.2477 0.5095 0.3693 0.024 Uiso 1 1 calc R . .
N6A N 0.1376(3) 0.44311(10) 0.3153(3) 0.0157(6) Uani 1 1 d . . .
H6A H 0.0756 0.4555 0.2157 0.019 Uiso 1 1 calc R . .
C7A C 0.0456(4) 0.44701(13) 0.4039(4) 0.0209(7) Uani 1 1 d . . .
H7AA H -0.0570 0.4607 0.3340 0.025 Uiso 1 1 calc R . .
H7AB H 0.0979 0.4695 0.4935 0.025 Uiso 1 1 calc R . .
C2B C 0.2341(4) 0.38371(13) -0.0155(4) 0.0177(7) Uani 1 1 d . . .
H2BA H 0.2586 0.4160 -0.0430 0.021 Uiso 1 1 calc R . .
H2BB H 0.1843 0.3644 -0.1132 0.021 Uiso 1 1 calc R . .
N3B N 0.1254(3) 0.38932(11) 0.0533(3) 0.0174(6) Uani 1 1 d . . .
H3B H 0.0906 0.4212 0.0342 0.021 Uiso 1 1 calc R . .
C4B C -0.0148(4) 0.35781(17) -0.0280(4) 0.0295(9) Uani 1 1 d . . .
H4BA H 0.0157 0.3236 -0.0270 0.035 Uiso 1 1 calc R . .
H4BB H -0.0762 0.3682 -0.1386 0.035 Uiso 1 1 calc R . .
C5B C -0.1072(5) 0.36352(19) 0.0616(5) 0.0372(10) Uani 1 1 d . . .
H5BA H -0.1449 0.3972 0.0534 0.045 Uiso 1 1 calc R . .
H5BB H -0.1970 0.3414 0.0192 0.045 Uiso 1 1 calc R . .
N6B N -0.0010(4) 0.35120(13) 0.2291(4) 0.0275(7) Uani 1 1 d . . .
H6B H 0.0107 0.3177 0.2323 0.033 Uiso 1 1 calc R . .
C7B C -0.0721(5) 0.36270(18) 0.3352(5) 0.0402(11) Uani 1 1 d . . .
H7BA H -0.0848 0.3323 0.3832 0.048 Uiso 1 1 calc R . .
H7BB H -0.1756 0.3768 0.2720 0.048 Uiso 1 1 calc R . .
C2C C 0.3542(5) 0.30960(13) 0.1523(5) 0.0262(8) Uani 1 1 d . . .
H2CA H 0.2834 0.2906 0.0595 0.031 Uiso 1 1 calc R . .
H2CB H 0.4527 0.2917 0.2048 0.031 Uiso 1 1 calc R . .
N3C N 0.2857(4) 0.31470(11) 0.2639(4) 0.0275(7) Uani 1 1 d . . .
H3C H 0.2037 0.2931 0.2303 0.033 Uiso 1 1 calc R . .
C4C C 0.3987(6) 0.29971(15) 0.4291(5) 0.0426(12) Uani 1 1 d . . .
H4CA H 0.4231 0.2648 0.4332 0.051 Uiso 1 1 calc R . .
H4CB H 0.4955 0.3185 0.4665 0.051 Uiso 1 1 calc R . .
C5C C 0.3179(6) 0.31060(14) 0.5279(5) 0.0377(11) Uani 1 1 d . . .
H5CA H 0.2235 0.2908 0.4926 0.045 Uiso 1 1 calc R . .
H5CB H 0.3864 0.3032 0.6398 0.045 Uiso 1 1 calc R . .
N6C N 0.2781(4) 0.36338(10) 0.5076(3) 0.0203(6) Uani 1 1 d . . .
H6C H 0.3700 0.3801 0.5623 0.024 Uiso 1 1 calc R . .
C7C C 0.1780(5) 0.37655(14) 0.5820(4) 0.0248(8) Uani 1 1 d . . .
H7CA H 0.2329 0.4002 0.6673 0.030 Uiso 1 1 calc R . .
H7CB H 0.1583 0.3472 0.6297 0.030 Uiso 1 1 calc R . .
C8 C 0.0253(4) 0.39814(13) 0.4652(4) 0.0225(7) Uani 1 1 d . . .
Cl1 Cl 0.38439(10) 0.59621(4) 0.30996(9) 0.0263(2) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.5000 0.0000 0.0544(5) Uani 1 2 d S . .
Br1 Br 0.67148(11) 0.50236(4) 0.16501(12) 0.0449(3) Uani 0.50 1 d P A 1
O1 O 0.7274(8) 0.2760(3) 0.5015(8) 0.0539(18) Uiso 0.50 1 d P B 1
H11 H 0.7094 0.2573 0.4244 0.081 Uiso 0.50 1 d P C 1
H12 H 0.8231 0.2734 0.5633 0.081 Uiso 0.50 1 d P D 1
O2 O 0.6632(8) 0.2159(3) 0.2514(8) 0.0472(16) Uiso 0.50 1 d P E 1
H21 H 0.6851 0.2229 0.1773 0.071 Uiso 0.50 1 d P F 1
H22 H 0.6484 0.1854 0.2474 0.071 Uiso 0.50 1 d P G 1
Cl3 Cl 1.0713(3) 0.26755(6) 0.7306(2) 0.0221(4) Uani 0.50 1 d P H 1
Cl4 Cl 0.9923(2) 0.26327(7) 0.6808(2) 0.0146(4) Uani 0.50 1 d P I 2
O3 O 0.6813(8) 0.4614(3) 0.0478(8) 0.0516(17) Uiso 0.50 1 d P J 2
H31 H 0.6510 0.4322 0.0274 0.077 Uiso 0.50 1 d P K 2
H32 H 0.7585 0.4639 0.0296 0.077 Uiso 0.50 1 d P L 2
O4 O 0.6383(7) 0.5322(2) 0.2294(7) 0.0381(14) Uiso 0.50 1 d P M 2
H41 H 0.6170 0.5102 0.1601 0.057 Uiso 0.50 1 d P N 2
H42 H 0.5532 0.5418 0.2235 0.057 Uiso 0.50 1 d P O 2
O5 O 0.7204(9) 0.2515(3) 0.3199(10) 0.066(2) Uiso 0.50 1 d P P 2
H51 H 0.7809 0.2548 0.4173 0.099 Uiso 0.50 1 d P Q 2
H52 H 0.7764 0.2473 0.2741 0.099 Uiso 0.50 1 d P R 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6A 1.971(3) . ?
Co1 N3A 1.973(3) . ?
Co1 N3C 1.975(3) . ?
Co1 N6C 1.981(3) . ?
Co1 N6B 1.982(3) . ?
Co1 N3B 1.983(3) . ?
Cl01 C1 1.813(3) . ?
Cl02 C8 1.802(3) . ?
C1 C2C 1.521(5) . ?
C1 C2B 1.523(5) . ?
C1 C2A 1.525(5) . ?
C2A N3A 1.496(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
N3A C4A 1.492(4) . ?
N3A H3A 0.9300 . ?
C4A C5A 1.502(5) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A N6A 1.502(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
N6A C7A 1.494(4) . ?
N6A H6A 0.9300 . ?
C7A C8 1.519(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C2B N3B 1.491(4) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
N3B C4B 1.504(4) . ?
N3B H3B 0.9300 . ?
C4B C5B 1.511(5) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B N6B 1.496(5) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
N6B C7B 1.502(4) . ?
N6B H6B 0.9300 . ?
C7B C8 1.525(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C2C N3C 1.502(4) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
N3C C4C 1.515(5) . ?
N3C H3C 0.9300 . ?
C4C C5C 1.512(5) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C N6C 1.498(5) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
N6C C7C 1.493(4) . ?
N6C H6C 0.9300 . ?
C7C C8 1.518(5) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
Br1 H41 0.5562 . ?
Br1 H42 1.8504 . ?
O1 H11 0.8503 . ?
O1 H12 0.8501 . ?
O1 H51 1.2840 . ?
O2 H21 0.8502 . ?
O2 H22 0.8500 . ?
O2 H52 1.3422 . ?
Cl4 H12 1.5409 . ?
O3 H31 0.8503 . ?
O3 H32 0.8501 . ?
O4 H41 0.8501 . ?
O4 H42 0.8503 . ?
O5 H11 1.0649 . ?
O5 H21 1.4727 . ?
O5 H51 0.8500 . ?
O5 H52 0.8503 . ?

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
N6A Co1 N3A 86.92(11) . . ?
N6A Co1 N3C 175.76(13) . . ?
N3A Co1 N3C 90.35(13) . . ?
N6A Co1 N6C 89.95(11) . . ?
N3A Co1 N6C 92.33(12) . . ?
N3C Co1 N6C 86.92(12) . . ?
N6A Co1 N6B 90.84(13) . . ?
N3A Co1 N6B 175.91(13) . . ?
N3C Co1 N6B 92.07(15) . . ?
N6C Co1 N6B 91.08(13) . . ?
N6A Co1 N3B 92.99(11) . . ?
N3A Co1 N3B 90.41(11) . . ?
N3C Co1 N3B 90.27(12) . . ?
N6C Co1 N3B 176.08(12) . . ?
N6B Co1 N3B 86.29(12) . . ?
C2C C1 C2B 112.7(3) . . ?
C2C C1 C2A 112.9(3) . . ?
C2B C1 C2A 112.9(3) . . ?
C2C C1 Cl01 105.8(2) . . ?
C2B C1 Cl01 105.5(2) . . ?
C2A C1 Cl01 106.3(2) . . ?
N3A C2A C1 111.0(3) . . ?
N3A C2A H2AA 109.4 . . ?
C1 C2A H2AA 109.4 . . ?
N3A C2A H2AB 109.4 . . ?
C1 C2A H2AB 109.4 . . ?
H2AA C2A H2AB 108.0 . . ?
C4A N3A C2A 112.2(3) . . ?
C4A N3A Co1 106.7(2) . . ?
C2A N3A Co1 118.8(2) . . ?
C4A N3A H3A 106.1 . . ?
C2A N3A H3A 106.1 . . ?
Co1 N3A H3A 106.1 . . ?
N3A C4A C5A 106.6(3) . . ?
N3A C4A H4AA 110.4 . . ?
C5A C4A H4AA 110.4 . . ?
N3A C4A H4AB 110.4 . . ?
C5A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
N6A C5A C4A 106.9(3) . . ?
N6A C5A H5AA 110.3 . . ?
C4A C5A H5AA 110.3 . . ?
N6A C5A H5AB 110.3 . . ?
C4A C5A H5AB 110.3 . . ?
H5AA C5A H5AB 108.6 . . ?
C7A N6A C5A 111.5(2) . . ?
C7A N6A Co1 119.1(2) . . ?
C5A N6A Co1 107.3(2) . . ?
C7A N6A H6A 106.0 . . ?
C5A N6A H6A 106.0 . . ?
Co1 N6A H6A 106.0 . . ?
N6A C7A C8 111.9(3) . . ?
N6A C7A H7AA 109.2 . . ?
C8 C7A H7AA 109.2 . . ?
N6A C7A H7AB 109.2 . . ?
C8 C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
N3B C2B C1 111.4(3) . . ?
N3B C2B H2BA 109.3 . . ?
C1 C2B H2BA 109.3 . . ?
N3B C2B H2BB 109.3 . . ?
C1 C2B H2BB 109.3 . . ?
H2BA C2B H2BB 108.0 . . ?
C2B N3B C4B 112.0(3) . . ?
C2B N3B Co1 118.3(2) . . ?
C4B N3B Co1 106.8(2) . . ?
C2B N3B H3B 106.3 . . ?
C4B N3B H3B 106.3 . . ?
Co1 N3B H3B 106.3 . . ?
N3B C4B C5B 106.5(3) . . ?
N3B C4B H4BA 110.4 . . ?
C5B C4B H4BA 110.4 . . ?
N3B C4B H4BB 110.4 . . ?
C5B C4B H4BB 110.4 . . ?
H4BA C4B H4BB 108.6 . . ?
N6B C5B C4B 106.4(3) . . ?
N6B C5B H5BA 110.4 . . ?
C4B C5B H5BA 110.4 . . ?
N6B C5B H5BB 110.4 . . ?
C4B C5B H5BB 110.4 . . ?
H5BA C5B H5BB 108.6 . . ?
C5B N6B C7B 111.5(3) . . ?
C5B N6B Co1 108.3(2) . . ?
C7B N6B Co1 118.2(2) . . ?
C5B N6B H6B 106.0 . . ?
C7B N6B H6B 106.0 . . ?
Co1 N6B H6B 106.0 . . ?
N6B C7B C8 112.1(3) . . ?
N6B C7B H7BA 109.2 . . ?
C8 C7B H7BA 109.2 . . ?
N6B C7B H7BB 109.2 . . ?
C8 C7B H7BB 109.2 . . ?
H7BA C7B H7BB 107.9 . . ?
N3C C2C C1 111.3(3) . . ?
N3C C2C H2CA 109.4 . . ?
C1 C2C H2CA 109.4 . . ?
N3C C2C H2CB 109.4 . . ?
C1 C2C H2CB 109.4 . . ?
H2CA C2C H2CB 108.0 . . ?
C2C N3C C4C 111.5(3) . . ?
C2C N3C Co1 118.3(2) . . ?
C4C N3C Co1 106.4(2) . . ?
C2C N3C H3C 106.7 . . ?
C4C N3C H3C 106.7 . . ?
Co1 N3C H3C 106.7 . . ?
C5C C4C N3C 105.0(4) . . ?
C5C C4C H4CA 110.8 . . ?
N3C C4C H4CA 110.8 . . ?
C5C C4C H4CB 110.8 . . ?
N3C C4C H4CB 110.8 . . ?
H4CA C4C H4CB 108.8 . . ?
N6C C5C C4C 106.9(3) . . ?
N6C C5C H5CA 110.3 . . ?
C4C C5C H5CA 110.3 . . ?
N6C C5C H5CB 110.3 . . ?
C4C C5C H5CB 110.3 . . ?
H5CA C5C H5CB 108.6 . . ?
C7C N6C C5C 111.3(3) . . ?
C7C N6C Co1 118.5(2) . . ?
C5C N6C Co1 106.9(2) . . ?
C7C N6C H6C 106.5 . . ?
C5C N6C H6C 106.5 . . ?
Co1 N6C H6C 106.5 . . ?
N6C C7C C8 112.4(3) . . ?
N6C C7C H7CA 109.1 . . ?
C8 C7C H7CA 109.1 . . ?
N6C C7C H7CB 109.1 . . ?
C8 C7C H7CB 109.1 . . ?
H7CA C7C H7CB 107.9 . . ?
C7C C8 C7A 112.1(3) . . ?
C7C C8 C7B 112.7(3) . . ?
C7A C8 C7B 113.5(3) . . ?
C7C C8 Cl02 106.6(2) . . ?
C7A C8 Cl02 106.3(2) . . ?
C7B C8 Cl02 105.1(2) . . ?
H41 Br1 H42 24.6 . . ?
H11 O1 H12 106.1 . . ?
H11 O1 H51 33.0 . . ?
H12 O1 H51 76.4 . . ?
H21 O2 H22 107.0 . . ?
H21 O2 H52 59.0 . . ?
H22 O2 H52 139.2 . . ?
H31 O3 H32 106.3 . . ?
H41 O4 H42 106.7 . . ?
H11 O5 H21 150.3 . . ?
H11 O5 H51 43.4 . . ?
H21 O5 H51 145.5 . . ?
H11 O5 H52 150.2 . . ?
H21 O5 H52 52.0 . . ?
H51 O5 H52 106.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2C C1 C2A N3A -72.4(4) . . . . ?
C2B C1 C2A N3A 56.8(4) . . . . ?
Cl01 C1 C2A N3A 172.0(2) . . . . ?
C1 C2A N3A C4A -112.2(3) . . . . ?
C1 C2A N3A Co1 13.1(4) . . . . ?
N6A Co1 N3A C4A -17.55(19) . . . . ?
N3C Co1 N3A C4A 165.7(2) . . . . ?
N6C Co1 N3A C4A -107.4(2) . . . . ?
N6B Co1 N3A C4A 39.3(17) . . . . ?
N3B Co1 N3A C4A 75.4(2) . . . . ?
N6A Co1 N3A C2A -145.4(2) . . . . ?
N3C Co1 N3A C2A 37.8(2) . . . . ?
N6C Co1 N3A C2A 124.7(2) . . . . ?
N6B Co1 N3A C2A -88.6(17) . . . . ?
N3B Co1 N3A C2A -52.5(2) . . . . ?
C2A N3A C4A C5A 175.4(3) . . . . ?
Co1 N3A C4A C5A 43.8(3) . . . . ?
N3A C4A C5A N6A -55.3(3) . . . . ?
C4A C5A N6A C7A 171.6(3) . . . . ?
C4A C5A N6A Co1 39.6(3) . . . . ?
N3A Co1 N6A C7A -140.0(2) . . . . ?
N3C Co1 N6A C7A -90.0(16) . . . . ?
N6C Co1 N6A C7A -47.7(2) . . . . ?
N6B Co1 N6A C7A 43.4(2) . . . . ?
N3B Co1 N6A C7A 129.7(2) . . . . ?
N3A Co1 N6A C5A -12.3(2) . . . . ?
N3C Co1 N6A C5A 37.8(16) . . . . ?
N6C Co1 N6A C5A 80.1(2) . . . . ?
N6B Co1 N6A C5A 171.1(2) . . . . ?
N3B Co1 N6A C5A -102.5(2) . . . . ?
C5A N6A C7A C8 -122.4(3) . . . . ?
Co1 N6A C7A C8 3.4(4) . . . . ?
C2C C1 C2B N3B 56.8(4) . . . . ?
C2A C1 C2B N3B -72.6(3) . . . . ?
Cl01 C1 C2B N3B 171.8(2) . . . . ?
C1 C2B N3B C4B -111.5(3) . . . . ?
C1 C2B N3B Co1 13.4(4) . . . . ?
N6A Co1 N3B C2B 124.3(2) . . . . ?
N3A Co1 N3B C2B 37.4(2) . . . . ?
N3C Co1 N3B C2B -53.0(3) . . . . ?
N6C Co1 N3B C2B -97.1(17) . . . . ?
N6B Co1 N3B C2B -145.0(3) . . . . ?
N6A Co1 N3B C4B -108.3(2) . . . . ?
N3A Co1 N3B C4B 164.8(2) . . . . ?
N3C Co1 N3B C4B 74.4(2) . . . . ?
N6C Co1 N3B C4B 30.3(18) . . . . ?
N6B Co1 N3B C4B -17.6(2) . . . . ?
C2B N3B C4B C5B 175.0(3) . . . . ?
Co1 N3B C4B C5B 44.0(4) . . . . ?
N3B C4B C5B N6B -55.2(4) . . . . ?
C4B C5B N6B C7B 171.4(3) . . . . ?
C4B C5B N6B Co1 39.7(4) . . . . ?
N6A Co1 N6B C5B 80.5(3) . . . . ?
N3A Co1 N6B C5B 23.8(18) . . . . ?
N3C Co1 N6B C5B -102.6(3) . . . . ?
N6C Co1 N6B C5B 170.5(3) . . . . ?
N3B Co1 N6B C5B -12.4(3) . . . . ?
N6A Co1 N6B C7B -47.4(3) . . . . ?
N3A Co1 N6B C7B -104.2(16) . . . . ?
N3C Co1 N6B C7B 129.5(3) . . . . ?
N6C Co1 N6B C7B 42.5(3) . . . . ?
N3B Co1 N6B C7B -140.4(3) . . . . ?
C5B N6B C7B C8 -122.1(4) . . . . ?
Co1 N6B C7B C8 4.3(5) . . . . ?
C2B C1 C2C N3C -72.6(4) . . . . ?
C2A C1 C2C N3C 56.8(4) . . . . ?
Cl01 C1 C2C N3C 172.6(3) . . . . ?
C1 C2C N3C C4C -110.5(4) . . . . ?
C1 C2C N3C Co1 13.3(4) . . . . ?
N6A Co1 N3C C2C -102.7(15) . . . . ?
N3A Co1 N3C C2C -52.7(3) . . . . ?
N6C Co1 N3C C2C -145.0(3) . . . . ?
N6B Co1 N3C C2C 124.0(3) . . . . ?
N3B Co1 N3C C2C 37.7(3) . . . . ?
N6A Co1 N3C C4C 23.6(17) . . . . ?
N3A Co1 N3C C4C 73.6(3) . . . . ?
N6C Co1 N3C C4C -18.7(3) . . . . ?
N6B Co1 N3C C4C -109.7(3) . . . . ?
N3B Co1 N3C C4C 164.0(3) . . . . ?
C2C N3C C4C C5C 175.7(3) . . . . ?
Co1 N3C C4C C5C 45.4(4) . . . . ?
N3C C4C C5C N6C -57.3(5) . . . . ?
C4C C5C N6C C7C 171.9(4) . . . . ?
C4C C5C N6C Co1 41.1(4) . . . . ?
N6A Co1 N6C C7C 43.9(3) . . . . ?
N3A Co1 N6C C7C 130.8(3) . . . . ?
N3C Co1 N6C C7C -138.9(3) . . . . ?
N6B Co1 N6C C7C -46.9(3) . . . . ?
N3B Co1 N6C C7C -94.7(17) . . . . ?
N6A Co1 N6C C5C 170.5(3) . . . . ?
N3A Co1 N6C C5C -102.5(3) . . . . ?
N3C Co1 N6C C5C -12.3(3) . . . . ?
N6B Co1 N6C C5C 79.7(3) . . . . ?
N3B Co1 N6C C5C 31.9(18) . . . . ?
C5C N6C C7C C8 -121.4(4) . . . . ?
Co1 N6C C7C C8 3.1(4) . . . . ?
N6C C7C C8 C7A -66.7(4) . . . . ?
N6C C7C C8 C7B 62.7(4) . . . . ?
N6C C7C C8 Cl02 177.5(2) . . . . ?
N6A C7A C8 C7C 62.8(4) . . . . ?
N6A C7A C8 C7B -66.2(4) . . . . ?
N6A C7A C8 Cl02 178.8(2) . . . . ?
N6B C7B C8 C7C -67.1(5) . . . . ?
N6B C7B C8 C7A 61.6(5) . . . . ?
N6B C7B C8 Cl02 177.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3A Cl1 0.93 2.24 3.164(3) 171.1 3_666
N6A H6A Cl2 0.93 2.22 3.109(3) 160.3 .
N3B H3B Cl2 0.93 2.32 3.244(3) 176.3 .
N6B H6B Cl4 0.93 2.28 3.190(4) 166.3 4_465
N6B H6B Cl3 0.93 2.43 3.352(4) 171.7 4_465
N3C H3C Cl3 0.93 2.12 3.005(4) 159.6 4_465
N3C H3C Cl4 0.93 2.45 3.375(4) 171.7 4_465
N6C H6C Cl1 0.93 2.23 3.146(3) 166.4 3_666
O1 H11 O2 0.85 1.89 2.739(10) 178.4 .
O1 H12 Cl3 0.85 2.22 3.067(7) 178.2 .
O2 H21 O1 0.85 1.91 2.743(10) 167.4 4_565
O2 H22 Cl1 0.85 2.51 3.350(7) 168.7 2_645
O3 H31 Cl01 0.85 2.77 3.592(7) 162.7 .
O3 H32 Cl2 0.85 2.69 3.511(7) 162.4 1_655
O4 H41 O3 0.85 2.00 2.771(10) 151.1 .
O4 H42 O3 0.85 2.56 3.041(9) 116.9 3_665
O4 H42 Cl1 0.85 2.63 3.408(6) 153.3 .
O5 H51 Cl4 0.85 2.43 3.271(8) 169.1 .
O5 H52 Cl4 0.85 2.65 3.495(8) 170.0 4_565

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.126
_database_code_depnum_ccdc_archive 'CCDC 1025432'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_cmpnd03
# data_111026e

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H31 Co N7 O3, 3(Cl), 2(H2 O)'
_chemical_formula_sum            'C14 H35 Cl3 Co N7 O5'
_chemical_formula_weight         546.77
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_int_tables_number      19

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

_cell_length_a                   8.9691(1)
_cell_length_b                   15.3233(2)
_cell_length_c                   16.3516(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     2247.30(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27519
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      32.24

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8887
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire3 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48711
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         32.31
_reflns_number_total             7579
_reflns_number_gt                7323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury CSD v. 2.3 (2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0500P)²+2.1500P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.077(10)
_refine_ls_number_reflns         7579
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.52571(3) 0.505177(16) 0.365414(15) 0.01045(6) Uani 1 1 d . . .
O1 O 0.84242(18) 0.63086(10) 0.54113(9) 0.0167(3) Uani 1 1 d . . .
H1 H 0.9311 0.6131 0.5336 0.025 Uiso 1 1 calc R . .
C1 C 0.7456(2) 0.58935(13) 0.48439(12) 0.0132(3) Uani 1 1 d . . .
C2A C 0.8084(2) 0.60175(13) 0.39834(12) 0.0144(3) Uani 1 1 d . . .
H2AA H 0.8111 0.6649 0.3856 0.017 Uiso 1 1 calc R . .
H2AB H 0.9122 0.5798 0.3970 0.017 Uiso 1 1 calc R . .
N3A N 0.71997(19) 0.55585(11) 0.33400(10) 0.0121(3) Uani 1 1 d . . .
H3A H 0.6998 0.5972 0.2939 0.015 Uiso 1 1 calc R . .
C4A C 0.8074(2) 0.48473(13) 0.29280(13) 0.0154(4) Uani 1 1 d . . .
H4AA H 0.8491 0.4441 0.3340 0.019 Uiso 1 1 calc R . .
H4AB H 0.8907 0.5099 0.2608 0.019 Uiso 1 1 calc R . .
C5A C 0.7010(2) 0.43748(14) 0.23731(13) 0.0165(4) Uani 1 1 d . . .
H5AA H 0.6664 0.4767 0.1931 0.020 Uiso 1 1 calc R . .
H5AB H 0.7503 0.3862 0.2123 0.020 Uiso 1 1 calc R . .
N6A N 0.5721(2) 0.40904(11) 0.28908(10) 0.0130(3) Uani 1 1 d . . .
H6A H 0.6083 0.3638 0.3214 0.016 Uiso 1 1 calc R . .
C7A C 0.4490(2) 0.37032(13) 0.23991(12) 0.0153(4) Uani 1 1 d . . .
H7AA H 0.4305 0.3098 0.2586 0.018 Uiso 1 1 calc R . .
H7AB H 0.4792 0.3680 0.1817 0.018 Uiso 1 1 calc R . .
C2B C 0.7344(2) 0.49292(14) 0.50728(12) 0.0156(3) Uani 1 1 d . . .
H2BA H 0.8333 0.4653 0.4997 0.019 Uiso 1 1 calc R . .
H2BB H 0.7079 0.4882 0.5659 0.019 Uiso 1 1 calc R . .
N3B N 0.6218(2) 0.44388(11) 0.45798(10) 0.0133(3) Uani 1 1 d . . .
H3B H 0.6723 0.3967 0.4354 0.016 Uiso 1 1 calc R . .
C4B C 0.5008(2) 0.40593(14) 0.51000(13) 0.0168(4) Uani 1 1 d . . .
H4BA H 0.4573 0.4515 0.5458 0.020 Uiso 1 1 calc R . .
H4BB H 0.5410 0.3587 0.5449 0.020 Uiso 1 1 calc R . .
C5B C 0.3839(3) 0.37047(14) 0.45277(13) 0.0173(4) Uani 1 1 d . . .
H5BA H 0.4247 0.3215 0.4203 0.021 Uiso 1 1 calc R . .
H5BB H 0.2965 0.3493 0.4839 0.021 Uiso 1 1 calc R . .
N6B N 0.3405(2) 0.44449(11) 0.39803(10) 0.0140(3) Uani 1 1 d . . .
H6B H 0.2882 0.4836 0.4307 0.017 Uiso 1 1 calc R . .
C7B C 0.2352(2) 0.41659(14) 0.33312(12) 0.0165(4) Uani 1 1 d . . .
H7BA H 0.1449 0.4536 0.3352 0.020 Uiso 1 1 calc R . .
H7BB H 0.2045 0.3555 0.3432 0.020 Uiso 1 1 calc R . .
C2C C 0.5979(2) 0.63672(14) 0.49520(12) 0.0149(4) Uani 1 1 d . . .
H2CA H 0.5600 0.6260 0.5512 0.018 Uiso 1 1 calc R . .
H2CB H 0.6145 0.7003 0.4893 0.018 Uiso 1 1 calc R . .
N3C N 0.4827(2) 0.60810(10) 0.43453(10) 0.0126(3) Uani 1 1 d . . .
H3C H 0.3978 0.5944 0.4645 0.015 Uiso 1 1 calc R . .
C4C C 0.4398(2) 0.68052(13) 0.37841(13) 0.0160(4) Uani 1 1 d . . .
H4CA H 0.5295 0.7056 0.3522 0.019 Uiso 1 1 calc R . .
H4CB H 0.3883 0.7273 0.4092 0.019 Uiso 1 1 calc R . .
C5C C 0.3375(3) 0.64269(13) 0.31478(13) 0.0158(4) Uani 1 1 d . . .
H5CA H 0.2440 0.6218 0.3403 0.019 Uiso 1 1 calc R . .
H5CB H 0.3123 0.6872 0.2731 0.019 Uiso 1 1 calc R . .
N6C N 0.42009(19) 0.56818(11) 0.27640(10) 0.0126(3) Uani 1 1 d . . .
H6C H 0.4942 0.5933 0.2443 0.015 Uiso 1 1 calc R . .
C7C C 0.3237(2) 0.51784(13) 0.21905(12) 0.0157(4) Uani 1 1 d . . .
H7CA H 0.3687 0.5185 0.1638 0.019 Uiso 1 1 calc R . .
H7CB H 0.2244 0.5458 0.2156 0.019 Uiso 1 1 calc R . .
C8 C 0.3059(2) 0.42338(14) 0.24784(12) 0.0142(3) Uani 1 1 d . . .
N7 N 0.1892(2) 0.38080(12) 0.19177(11) 0.0169(3) Uani 1 1 d . . .
O2 O 0.07416(19) 0.42195(13) 0.17945(11) 0.0250(4) Uani 1 1 d . . .
O3 O 0.2142(2) 0.30785(11) 0.16530(12) 0.0263(4) Uani 1 1 d . . .
Cl1 Cl 0.66679(5) 0.66393(3) 0.16663(3) 0.01179(8) Uani 1 1 d . . .
Cl2 Cl 0.74202(6) 0.25829(3) 0.37953(3) 0.01960(10) Uani 1 1 d . . .
Cl3 Cl 0.16458(6) 0.57397(4) 0.51438(3) 0.01831(10) Uani 1 1 d . . .
O1W O 1.0088(2) 0.65587(14) 0.22856(13) 0.0353(5) Uani 1 1 d . . .
H1WA H 0.9226 0.6610 0.2075 0.053 Uiso 1 1 d . . .
H1WB H 1.0708 0.6829 0.1985 0.053 Uiso 1 1 d . . .
O2W O 1.0166(2) 0.34710(14) 0.46997(13) 0.0344(4) Uani 1 1 d . . .
H2WA H 0.9559 0.3157 0.4430 0.052 Uiso 1 1 d . . .
H2WB H 1.0020 0.3381 0.5206 0.052 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N6A 1.9752(16) . ?
Co1 N3A 1.9754(17) . ?
Co1 N6B 1.9769(18) . ?
Co1 N3C 1.9781(16) . ?
Co1 N3B 1.9789(17) . ?
Co1 N6C 1.9870(17) . ?
O1 C1 1.421(2) . ?
O1 H1 0.8501 . ?
C1 C2C 1.521(3) . ?
C1 C2B 1.528(3) . ?
C1 C2A 1.528(3) . ?
C2A N3A 1.494(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
N3A C4A 1.502(3) . ?
N3A H3A 0.9300 . ?
C4A C5A 1.503(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A N6A 1.497(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
N6A C7A 1.489(3) . ?
N6A H6A 0.9300 . ?
C7A C8 1.525(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C2B N3B 1.495(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
N3B C4B 1.497(3) . ?
N3B H3B 0.9300 . ?
C4B C5B 1.506(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B N6B 1.496(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
N6B C7B 1.484(3) . ?
N6B H6B 0.9300 . ?
C7B C8 1.535(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C2C N3C 1.498(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
N3C C4C 1.491(3) . ?
N3C H3C 0.9300 . ?
C4C C5C 1.503(3) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C5C N6C 1.499(3) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
N6C C7C 1.490(3) . ?
N6C H6C 0.9300 . ?
C7C C8 1.530(3) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8 N7 1.536(3) . ?
N7 O3 1.219(3) . ?
N7 O2 1.226(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?

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
N6A Co1 N3A 86.73(7) . . ?
N6A Co1 N6B 89.81(7) . . ?
N3A Co1 N6B 174.93(7) . . ?
N6A Co1 N3C 175.36(7) . . ?
N3A Co1 N3C 90.41(7) . . ?
N6B Co1 N3C 93.27(7) . . ?
N6A Co1 N3B 92.15(7) . . ?
N3A Co1 N3B 90.07(7) . . ?
N6B Co1 N3B 86.35(7) . . ?
N3C Co1 N3B 91.51(7) . . ?
N6A Co1 N6C 90.00(7) . . ?
N3A Co1 N6C 92.24(7) . . ?
N6B Co1 N6C 91.47(7) . . ?
N3C Co1 N6C 86.45(7) . . ?
N3B Co1 N6C 176.93(7) . . ?
C1 O1 H1 109.5 . . ?
O1 C1 C2C 104.05(15) . . ?
O1 C1 C2B 108.24(16) . . ?
C2C C1 C2B 112.09(17) . . ?
O1 C1 C2A 108.67(16) . . ?
C2C C1 C2A 111.66(17) . . ?
C2B C1 C2A 111.73(16) . . ?
N3A C2A C1 113.21(16) . . ?
N3A C2A H2AA 108.9 . . ?
C1 C2A H2AA 108.9 . . ?
N3A C2A H2AB 108.9 . . ?
C1 C2A H2AB 108.9 . . ?
H2AA C2A H2AB 107.7 . . ?
C2A N3A C4A 112.34(16) . . ?
C2A N3A Co1 118.07(12) . . ?
C4A N3A Co1 106.98(12) . . ?
C2A N3A H3A 106.2 . . ?
C4A N3A H3A 106.2 . . ?
Co1 N3A H3A 106.2 . . ?
N3A C4A C5A 106.77(16) . . ?
N3A C4A H4AA 110.4 . . ?
C5A C4A H4AA 110.4 . . ?
N3A C4A H4AB 110.4 . . ?
C5A C4A H4AB 110.4 . . ?
H4AA C4A H4AB 108.6 . . ?
N6A C5A C4A 106.81(16) . . ?
N6A C5A H5AA 110.4 . . ?
C4A C5A H5AA 110.4 . . ?
N6A C5A H5AB 110.4 . . ?
C4A C5A H5AB 110.4 . . ?
H5AA C5A H5AB 108.6 . . ?
C7A N6A C5A 112.51(16) . . ?
C7A N6A Co1 118.82(13) . . ?
C5A N6A Co1 107.63(12) . . ?
C7A N6A H6A 105.6 . . ?
C5A N6A H6A 105.6 . . ?
Co1 N6A H6A 105.6 . . ?
N6A C7A C8 111.46(16) . . ?
N6A C7A H7AA 109.3 . . ?
C8 C7A H7AA 109.3 . . ?
N6A C7A H7AB 109.3 . . ?
C8 C7A H7AB 109.3 . . ?
H7AA C7A H7AB 108.0 . . ?
N3B C2B C1 113.48(16) . . ?
N3B C2B H2BA 108.9 . . ?
C1 C2B H2BA 108.9 . . ?
N3B C2B H2BB 108.9 . . ?
C1 C2B H2BB 108.9 . . ?
H2BA C2B H2BB 107.7 . . ?
C2B N3B C4B 112.26(16) . . ?
C2B N3B Co1 117.91(13) . . ?
C4B N3B Co1 107.64(13) . . ?
C2B N3B H3B 106.1 . . ?
C4B N3B H3B 106.1 . . ?
Co1 N3B H3B 106.1 . . ?
N3B C4B C5B 106.96(17) . . ?
N3B C4B H4BA 110.3 . . ?
C5B C4B H4BA 110.3 . . ?
N3B C4B H4BB 110.3 . . ?
C5B C4B H4BB 110.3 . . ?
H4BA C4B H4BB 108.6 . . ?
N6B C5B C4B 106.21(16) . . ?
N6B C5B H5BA 110.5 . . ?
C4B C5B H5BA 110.5 . . ?
N6B C5B H5BB 110.5 . . ?
C4B C5B H5BB 110.5 . . ?
H5BA C5B H5BB 108.7 . . ?
C7B N6B C5B 112.03(16) . . ?
C7B N6B Co1 118.51(13) . . ?
C5B N6B Co1 107.42(13) . . ?
C7B N6B H6B 106.0 . . ?
C5B N6B H6B 106.0 . . ?
Co1 N6B H6B 106.0 . . ?
N6B C7B C8 111.57(17) . . ?
N6B C7B H7BA 109.3 . . ?
C8 C7B H7BA 109.3 . . ?
N6B C7B H7BB 109.3 . . ?
C8 C7B H7BB 109.3 . . ?
H7BA C7B H7BB 108.0 . . ?
N3C C2C C1 112.58(16) . . ?
N3C C2C H2CA 109.1 . . ?
C1 C2C H2CA 109.1 . . ?
N3C C2C H2CB 109.1 . . ?
C1 C2C H2CB 109.1 . . ?
H2CA C2C H2CB 107.8 . . ?
C4C N3C C2C 111.58(16) . . ?
C4C N3C Co1 106.99(12) . . ?
C2C N3C Co1 118.52(13) . . ?
C4C N3C H3C 106.3 . . ?
C2C N3C H3C 106.3 . . ?
Co1 N3C H3C 106.3 . . ?
N3C C4C C5C 107.26(16) . . ?
N3C C4C H4CA 110.3 . . ?
C5C C4C H4CA 110.3 . . ?
N3C C4C H4CB 110.3 . . ?
C5C C4C H4CB 110.3 . . ?
H4CA C4C H4CB 108.5 . . ?
N6C C5C C4C 106.36(17) . . ?
N6C C5C H5CA 110.5 . . ?
C4C C5C H5CA 110.5 . . ?
N6C C5C H5CB 110.5 . . ?
C4C C5C H5CB 110.5 . . ?
H5CA C5C H5CB 108.6 . . ?
C7C N6C C5C 111.78(16) . . ?
C7C N6C Co1 119.07(12) . . ?
C5C N6C Co1 107.40(12) . . ?
C7C N6C H6C 105.9 . . ?
C5C N6C H6C 105.9 . . ?
Co1 N6C H6C 105.9 . . ?
N6C C7C C8 110.89(15) . . ?
N6C C7C H7CA 109.5 . . ?
C8 C7C H7CA 109.5 . . ?
N6C C7C H7CB 109.5 . . ?
C8 C7C H7CB 109.5 . . ?
H7CA C7C H7CB 108.0 . . ?
C7A C8 C7C 112.95(17) . . ?
C7A C8 C7B 112.86(17) . . ?
C7C C8 C7B 112.75(17) . . ?
C7A C8 N7 107.22(16) . . ?
C7C C8 N7 106.82(16) . . ?
C7B C8 N7 103.43(16) . . ?
O3 N7 O2 124.6(2) . . ?
O3 N7 C8 118.42(19) . . ?
O2 N7 C8 116.92(18) . . ?
H1WA O1W H1WB 108.4 . . ?
H2WA O2W H2WB 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2A N3A 176.47(16) . . . . ?
C2C C1 C2A N3A -69.3(2) . . . . ?
C2B C1 C2A N3A 57.1(2) . . . . ?
C1 C2A N3A C4A -115.49(18) . . . . ?
C1 C2A N3A Co1 9.8(2) . . . . ?
N6A Co1 N3A C2A -143.83(14) . . . . ?
N6B Co1 N3A C2A -96.7(8) . . . . ?
N3C Co1 N3A C2A 39.83(14) . . . . ?
N3B Co1 N3A C2A -51.68(14) . . . . ?
N6C Co1 N3A C2A 126.30(14) . . . . ?
N6A Co1 N3A C4A -16.00(13) . . . . ?
N6B Co1 N3A C4A 31.1(9) . . . . ?
N3C Co1 N3A C4A 167.66(13) . . . . ?
N3B Co1 N3A C4A 76.14(13) . . . . ?
N6C Co1 N3A C4A -105.87(13) . . . . ?
C2A N3A C4A C5A 173.44(16) . . . . ?
Co1 N3A C4A C5A 42.33(18) . . . . ?
N3A C4A C5A N6A -54.8(2) . . . . ?
C4A C5A N6A C7A 173.22(16) . . . . ?
C4A C5A N6A Co1 40.43(18) . . . . ?
N3A Co1 N6A C7A -142.90(15) . . . . ?
N6B Co1 N6A C7A 40.81(15) . . . . ?
N3C Co1 N6A C7A -90.8(9) . . . . ?
N3B Co1 N6A C7A 127.15(14) . . . . ?
N6C Co1 N6A C7A -50.66(15) . . . . ?
N3A Co1 N6A C5A -13.60(13) . . . . ?
N6B Co1 N6A C5A 170.11(13) . . . . ?
N3C Co1 N6A C5A 38.5(10) . . . . ?
N3B Co1 N6A C5A -103.55(13) . . . . ?
N6C Co1 N6A C5A 78.65(13) . . . . ?
C5A N6A C7A C8 -117.91(18) . . . . ?
Co1 N6A C7A C8 9.1(2) . . . . ?
O1 C1 C2B N3B 173.35(16) . . . . ?
C2C C1 C2B N3B 59.2(2) . . . . ?
C2A C1 C2B N3B -67.0(2) . . . . ?
C1 C2B N3B C4B -119.01(18) . . . . ?
C1 C2B N3B Co1 7.0(2) . . . . ?
N6A Co1 N3B C2B 129.01(15) . . . . ?
N3A Co1 N3B C2B 42.28(15) . . . . ?
N6B Co1 N3B C2B -141.31(15) . . . . ?
N3C Co1 N3B C2B -48.13(15) . . . . ?
N6C Co1 N3B C2B -96.6(14) . . . . ?
N6A Co1 N3B C4B -102.80(13) . . . . ?
N3A Co1 N3B C4B 170.47(13) . . . . ?
N6B Co1 N3B C4B -13.12(13) . . . . ?
N3C Co1 N3B C4B 80.06(13) . . . . ?
N6C Co1 N3B C4B 31.6(14) . . . . ?
C2B N3B C4B C5B 171.66(17) . . . . ?
Co1 N3B C4B C5B 40.29(18) . . . . ?
N3B C4B C5B N6B -55.0(2) . . . . ?
C4B C5B N6B C7B 174.80(17) . . . . ?
C4B C5B N6B Co1 42.99(19) . . . . ?
N6A Co1 N6B C7B -52.80(15) . . . . ?
N3A Co1 N6B C7B -99.8(8) . . . . ?
N3C Co1 N6B C7B 123.73(15) . . . . ?
N3B Co1 N6B C7B -144.96(15) . . . . ?
N6C Co1 N6B C7B 37.20(15) . . . . ?
N6A Co1 N6B C5B 75.36(13) . . . . ?
N3A Co1 N6B C5B 28.4(9) . . . . ?
N3C Co1 N6B C5B -108.12(13) . . . . ?
N3B Co1 N6B C5B -16.81(13) . . . . ?
N6C Co1 N6B C5B 165.35(13) . . . . ?
C5B N6B C7B C8 -113.92(19) . . . . ?
Co1 N6B C7B C8 12.0(2) . . . . ?
O1 C1 C2C N3C 174.55(16) . . . . ?
C2B C1 C2C N3C -68.7(2) . . . . ?
C2A C1 C2C N3C 57.5(2) . . . . ?
C1 C2C N3C C4C -115.34(19) . . . . ?
C1 C2C N3C Co1 9.6(2) . . . . ?
N6A Co1 N3C C4C 24.3(10) . . . . ?
N3A Co1 N3C C4C 76.27(13) . . . . ?
N6B Co1 N3C C4C -107.22(13) . . . . ?
N3B Co1 N3C C4C 166.35(13) . . . . ?
N6C Co1 N3C C4C -15.95(13) . . . . ?
N6A Co1 N3C C2C -102.8(9) . . . . ?
N3A Co1 N3C C2C -50.87(15) . . . . ?
N6B Co1 N3C C2C 125.64(14) . . . . ?
N3B Co1 N3C C2C 39.21(15) . . . . ?
N6C Co1 N3C C2C -143.09(15) . . . . ?
C2C N3C C4C C5C 173.90(16) . . . . ?
Co1 N3C C4C C5C 42.78(18) . . . . ?
N3C C4C C5C N6C -55.4(2) . . . . ?
C4C C5C N6C C7C 172.98(16) . . . . ?
C4C C5C N6C Co1 40.63(18) . . . . ?
N6A Co1 N6C C7C 40.83(15) . . . . ?
N3A Co1 N6C C7C 127.55(14) . . . . ?
N6B Co1 N6C C7C -48.99(15) . . . . ?
N3C Co1 N6C C7C -142.17(15) . . . . ?
N3B Co1 N6C C7C -93.6(14) . . . . ?
N6A Co1 N6C C5C 169.08(13) . . . . ?
N3A Co1 N6C C5C -104.20(13) . . . . ?
N6B Co1 N6C C5C 79.26(13) . . . . ?
N3C Co1 N6C C5C -13.92(13) . . . . ?
N3B Co1 N6C C5C 34.7(14) . . . . ?
C5C N6C C7C C8 -118.02(18) . . . . ?
Co1 N6C C7C C8 8.2(2) . . . . ?
N6A C7A C8 C7C 59.8(2) . . . . ?
N6A C7A C8 C7B -69.6(2) . . . . ?
N6A C7A C8 N7 177.21(16) . . . . ?
N6C C7C C8 C7A -69.7(2) . . . . ?
N6C C7C C8 C7B 59.7(2) . . . . ?
N6C C7C C8 N7 172.62(16) . . . . ?
N6B C7B C8 C7A 57.2(2) . . . . ?
N6B C7B C8 C7C -72.3(2) . . . . ?
N6B C7B C8 N7 172.73(16) . . . . ?
C7A C8 N7 O3 14.2(3) . . . . ?
C7C C8 N7 O3 135.5(2) . . . . ?
C7B C8 N7 O3 -105.3(2) . . . . ?
C7A C8 N7 O2 -168.54(18) . . . . ?
C7C C8 N7 O2 -47.2(2) . . . . ?
C7B C8 N7 O2 72.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl3 0.85 2.20 3.0497(17) 177.1 1_655
N3A H3A Cl1 0.93 2.34 3.2343(17) 162.0 .
N6A H6A Cl2 0.93 2.23 3.1377(18) 166.3 .
N3B H3B Cl2 0.93 2.39 3.3007(18) 165.6 .
N6B H6B Cl3 0.93 2.24 3.1695(18) 177.4 .
N3C H3C Cl3 0.93 2.27 3.1812(19) 167.6 .
N6C H6C Cl1 0.93 2.28 3.2047(18) 176.0 .
O1W H1WA Cl1 0.85 2.39 3.233(2) 171.2 .
O1W H1WB Cl2 0.85 2.40 3.253(2) 176.3 3_755
O2W H2WA Cl2 0.85 2.35 3.179(2) 164.4 .
O2W H2WB Cl1 0.85 2.83 3.616(2) 155.2 2_665

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 1025433'
