# Electronic Supplementary Material (ESI) for RSC Advances.
# 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
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#  data retrieval see:
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data_I

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H52 Cl2 Cu2 F2 N12 O17'
_chemical_formula_sum            'C50 H52 Cl2 Cu2 F2 N12 O17'
_chemical_formula_weight         1329.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   10.401(3)
_cell_length_b                   14.123(4)
_cell_length_c                   19.125(6)
_cell_angle_alpha                90.608(8)
_cell_angle_beta                 96.072(9)
_cell_angle_gamma                99.224(9)
_cell_volume                     2756.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    26476
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.18

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_T_max  0.8775
_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_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26175
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_sigmaI/netI    0.2500
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.10
_reflns_number_total             9689
_reflns_number_gt                4254
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0582P)²+9.2503P] 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         9689
_refine_ls_number_parameters     780
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2455
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2222
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Cu1 Cu 0.90728(12) 0.81946(8) 0.45500(6) 0.0390(4) Uani 1 1 d . . .
Cu2 Cu 0.06348(11) 0.68230(8) -0.03027(6) 0.0362(4) Uani 1 1 d . . .
Cl1 Cl 0.4940(4) 0.9425(2) 0.18279(18) 0.0694(9) Uani 1 1 d . . .
Cl2 Cl 0.3279(3) 0.5071(2) 0.67906(16) 0.0641(9) Uani 1 1 d . . .
F1 F 0.7025(6) 1.1445(5) 0.6661(3) 0.0683(19) Uani 1 1 d . . .
F2 F 0.3886(6) 0.3750(5) 0.1705(3) 0.075(2) Uani 1 1 d . . .
O1 O 0.8517(6) 0.9307(4) 0.4944(3) 0.0448(18) Uani 1 1 d . . .
O2 O 0.9338(6) 0.8779(5) 0.3653(3) 0.0433(17) Uani 1 1 d . . .
O3 O 0.9277(7) 0.9864(5) 0.2835(4) 0.056(2) Uani 1 1 d . . .
O4 O 0.1405(6) 0.5740(4) 0.0067(3) 0.0370(16) Uani 1 1 d . . .
O5 O -0.0018(6) 0.6178(5) -0.1186(3) 0.0424(17) Uani 1 1 d . . .
O6 O -0.0388(7) 0.4999(5) -0.1979(3) 0.058(2) Uani 1 1 d . . .
O7 O 0.5671(15) 0.9426(17) 0.2413(8) 0.268(10) Uani 1 1 d . . .
O8 O 0.4238(19) 0.8601(13) 0.1740(10) 0.262(10) Uani 1 1 d . . .
O9 O 0.5594(15) 0.9534(9) 0.1225(6) 0.183(6) Uani 1 1 d . . .
O10 O 0.422(3) 1.0051(13) 0.1892(8) 0.336(15) Uani 1 1 d . . .
O11 O 0.4642(12) 0.5214(10) 0.6910(7) 0.176(5) Uani 1 1 d . . .
O12 O 0.2717(12) 0.5691(7) 0.7206(5) 0.130(4) Uani 1 1 d . . .
O13 O 0.2858(11) 0.4111(6) 0.6987(5) 0.113(3) Uani 1 1 d . . .
O14 O 0.2931(11) 0.5170(8) 0.6092(5) 0.135(4) Uani 1 1 d . . .
O15 O 0.799(2) 0.9540(14) 0.7150(16) 0.250(8) Uani 1 1 d D . .
H15A H 0.882(6) 0.96(2) 0.71(2) 0.375 Uiso 1 1 d D . .
H15B H 0.77(3) 1.005(16) 0.70(2) 0.375 Uiso 1 1 d D . .
O16 O 0.1741(10) 0.9412(8) 0.8473(5) 0.101(3) Uani 1 1 d D . .
H16A H 0.111(8) 0.946(11) 0.816(6) 0.151 Uiso 1 1 d D . .
H16B H 0.244(7) 0.974(10) 0.835(7) 0.151 Uiso 1 1 d D . .
N1 N 0.2959(7) 1.2673(5) 0.5745(4) 0.041(2) Uani 1 1 d . . .
H1 H 0.2850 1.3240 0.5941 0.049 Uiso 1 1 calc R . .
N2 N 0.5744(7) 1.2750(5) 0.5808(4) 0.040(2) Uani 1 1 d . . .
N3 N 0.6400(7) 1.2028(5) 0.4840(4) 0.0332(19) Uani 1 1 d . . .
N4 N 0.7042(7) 1.1414(5) 0.3825(4) 0.037(2) Uani 1 1 d . . .
N5 N 0.9453(7) 0.7721(5) 0.5529(4) 0.038(2) Uani 1 1 d . . .
N6 N 1.0012(7) 0.7135(5) 0.4321(4) 0.036(2) Uani 1 1 d . . .
N7 N 0.7489(7) 0.2355(5) 0.0676(4) 0.037(2) Uani 1 1 d . . .
H7 H 0.7668 0.1791 0.0858 0.044 Uiso 1 1 calc R . .
N8 N 0.4748(7) 0.2410(5) 0.0790(4) 0.039(2) Uani 1 1 d . . .
N9 N 0.3644(7) 0.3081(5) -0.0135(4) 0.0339(19) Uani 1 1 d . . .
N10 N 0.2493(7) 0.3622(5) -0.1103(4) 0.0321(19) Uani 1 1 d . . .
N11 N 0.0741(7) 0.7397(5) 0.0666(4) 0.0311(19) Uani 1 1 d . . .
N12 N -0.0496(7) 0.7830(6) -0.0505(4) 0.040(2) Uani 1 1 d . . .
C1 C 0.3728(9) 1.2184(7) 0.6282(5) 0.041(3) Uani 1 1 d . . .
H1A H 0.3714 1.1530 0.6117 0.049 Uiso 1 1 calc R . .
H1B H 0.3299 1.2153 0.6709 0.049 Uiso 1 1 calc R . .
C2 C 0.5117(9) 1.2642(7) 0.6458(5) 0.045(3) Uani 1 1 d . . .
H2A H 0.5156 1.3265 0.6685 0.054 Uiso 1 1 calc R . .
H2B H 0.5569 1.2246 0.6779 0.054 Uiso 1 1 calc R . .
C3 C 0.5110(9) 1.3367(7) 0.5329(5) 0.042(3) Uani 1 1 d . . .
H3A H 0.5557 1.3454 0.4908 0.051 Uiso 1 1 calc R . .
H3B H 0.5142 1.3992 0.5551 0.051 Uiso 1 1 calc R . .
C4 C 0.3697(10) 1.2896(7) 0.5138(5) 0.045(3) Uani 1 1 d . . .
H4A H 0.3254 1.3319 0.4836 0.054 Uiso 1 1 calc R . .
H4B H 0.3686 1.2306 0.4871 0.054 Uiso 1 1 calc R . .
C5 C 0.6352(8) 1.2069(6) 0.5540(5) 0.029(2) Uani 1 1 d . . .
C6 C 0.6956(9) 1.1386(7) 0.5950(5) 0.040(3) Uani 1 1 d . . .
C7 C 0.7494(9) 1.0706(7) 0.5647(5) 0.039(3) Uani 1 1 d . . .
H7A H 0.7829 1.0245 0.5922 0.047 Uiso 1 1 calc R . .
C8 C 0.7552(8) 1.0688(6) 0.4923(5) 0.029(2) Uani 1 1 d . . .
C9 C 0.6994(8) 1.1383(6) 0.4548(5) 0.027(2) Uani 1 1 d . . .
C10 C 0.6363(11) 1.2113(8) 0.3422(5) 0.053(3) Uani 1 1 d . . .
H10A H 0.6715 1.2207 0.2974 0.063 Uiso 1 1 calc R . .
H10B H 0.6540 1.2724 0.3678 0.063 Uiso 1 1 calc R . .
C11 C 0.4929(11) 1.1805(9) 0.3294(6) 0.074(4) Uani 1 1 d . . .
H11A H 0.4548 1.2262 0.3006 0.111 Uiso 1 1 calc R . .
H11B H 0.4562 1.1764 0.3734 0.111 Uiso 1 1 calc R . .
H11C H 0.4745 1.1187 0.3057 0.111 Uiso 1 1 calc R . .
C12 C 0.7679(9) 1.0820(7) 0.3525(5) 0.037(2) Uani 1 1 d . . .
H12 H 0.7749 1.0885 0.3047 0.044 Uiso 1 1 calc R . .
C13 C 0.8245(9) 1.0118(6) 0.3853(5) 0.033(2) Uani 1 1 d . . .
C14 C 0.8137(9) 0.9991(7) 0.4579(5) 0.034(2) Uani 1 1 d . . .
C15 C 0.9013(9) 0.9556(7) 0.3419(5) 0.040(3) Uani 1 1 d . . .
C16 C 0.9062(10) 0.8056(8) 0.6120(5) 0.052(3) Uani 1 1 d . . .
H16 H 0.8614 0.8577 0.6106 0.062 Uiso 1 1 calc R . .
C17 C 0.9335(11) 0.7615(8) 0.6748(5) 0.058(3) Uani 1 1 d . . .
H17 H 0.9056 0.7839 0.7156 0.069 Uiso 1 1 calc R . .
C18 C 1.0000(12) 0.6865(8) 0.6783(6) 0.065(3) Uani 1 1 d . . .
H18 H 1.0166 0.6575 0.7210 0.078 Uiso 1 1 calc R . .
C19 C 1.0423(10) 0.6539(7) 0.6196(6) 0.051(3) Uani 1 1 d . . .
H19 H 1.0906 0.6037 0.6215 0.061 Uiso 1 1 calc R . .
C20 C 1.0124(9) 0.6967(7) 0.5568(5) 0.039(3) Uani 1 1 d . . .
C21 C 1.0473(9) 0.6662(6) 0.4869(5) 0.038(3) Uani 1 1 d . . .
C22 C 1.1162(9) 0.5916(7) 0.4777(5) 0.042(3) Uani 1 1 d . . .
H22 H 1.1445 0.5578 0.5162 0.050 Uiso 1 1 calc R . .
C23 C 1.1424(11) 0.5679(8) 0.4120(6) 0.058(3) Uani 1 1 d . . .
H23 H 1.1944 0.5213 0.4057 0.069 Uiso 1 1 calc R . .
C24 C 1.0910(10) 0.6138(8) 0.3549(6) 0.058(3) Uani 1 1 d . . .
H24 H 1.1014 0.5950 0.3094 0.069 Uiso 1 1 calc R . .
C25 C 1.0239(10) 0.6880(7) 0.3664(5) 0.050(3) Uani 1 1 d . . .
H25 H 0.9934 0.7215 0.3283 0.061 Uiso 1 1 calc R . .
C26 C 0.7026(9) 0.2919(7) 0.1236(5) 0.040(3) Uani 1 1 d . . .
H26A H 0.7033 0.3571 0.1081 0.048 Uiso 1 1 calc R . .
H26B H 0.7648 0.2945 0.1654 0.048 Uiso 1 1 calc R . .
C27 C 0.5683(9) 0.2539(7) 0.1435(5) 0.046(3) Uani 1 1 d . . .
H27A H 0.5689 0.1931 0.1664 0.055 Uiso 1 1 calc R . .
H27B H 0.5422 0.2987 0.1759 0.055 Uiso 1 1 calc R . .
C28 C 0.5116(10) 0.1758(7) 0.0282(5) 0.046(3) Uani 1 1 d . . .
H28A H 0.4483 0.1688 -0.0134 0.055 Uiso 1 1 calc R . .
H28B H 0.5117 0.1131 0.0483 0.055 Uiso 1 1 calc R . .
C29 C 0.6455(9) 0.2139(7) 0.0079(5) 0.044(3) Uani 1 1 d . . .
H29A H 0.6706 0.1672 -0.0234 0.053 Uiso 1 1 calc R . .
H29B H 0.6407 0.2721 -0.0181 0.053 Uiso 1 1 calc R . .
C30 C 0.4035(8) 0.3089(6) 0.0552(5) 0.031(2) Uani 1 1 d . . .
C31 C 0.3613(9) 0.3769(7) 0.0999(5) 0.041(3) Uani 1 1 d . . .
C32 C 0.2875(9) 0.4413(7) 0.0732(5) 0.039(3) Uani 1 1 d . . .
H32 H 0.2643 0.4868 0.1028 0.047 Uiso 1 1 calc R . .
C33 C 0.2458(9) 0.4398(6) 0.0006(5) 0.032(2) Uani 1 1 d . . .
C34 C 0.1642(9) 0.5043(7) -0.0311(5) 0.033(2) Uani 1 1 d . . .
C35 C 0.1183(9) 0.4858(6) -0.1034(5) 0.033(2) Uani 1 1 d . . .
C36 C 0.1665(9) 0.4169(6) -0.1395(5) 0.036(2) Uani 1 1 d . . .
H36 H 0.1395 0.4080 -0.1874 0.043 Uiso 1 1 calc R . .
C37 C 0.2878(8) 0.3700(6) -0.0386(4) 0.028(2) Uani 1 1 d . . .
C38 C 0.3116(10) 0.3005(7) -0.1557(5) 0.047(3) Uani 1 1 d . . .
H38A H 0.2616 0.2918 -0.2017 0.057 Uiso 1 1 calc R . .
H38B H 0.3101 0.2379 -0.1351 0.057 Uiso 1 1 calc R . .
C39 C 0.4511(11) 0.3442(9) -0.1635(5) 0.070(4) Uani 1 1 d . . .
H39A H 0.4886 0.3028 -0.1928 0.104 Uiso 1 1 calc R . .
H39B H 0.5009 0.3521 -0.1181 0.104 Uiso 1 1 calc R . .
H39C H 0.4525 0.4056 -0.1848 0.104 Uiso 1 1 calc R . .
C40 C 0.0207(9) 0.5368(7) -0.1421(5) 0.038(2) Uani 1 1 d . . .
C41 C 0.1405(9) 0.7142(7) 0.1243(5) 0.041(3) Uani 1 1 d . . .
H41 H 0.1908 0.6660 0.1202 0.049 Uiso 1 1 calc R . .
C42 C 0.1396(10) 0.7547(8) 0.1898(6) 0.055(3) Uani 1 1 d . . .
H42 H 0.1870 0.7340 0.2290 0.066 Uiso 1 1 calc R . .
C43 C 0.0670(11) 0.8263(8) 0.1955(6) 0.061(3) Uani 1 1 d . . .
H43 H 0.0635 0.8541 0.2394 0.073 Uiso 1 1 calc R . .
C44 C 0.0001(10) 0.8570(7) 0.1379(6) 0.052(3) Uani 1 1 d . . .
H44 H -0.0480 0.9066 0.1417 0.063 Uiso 1 1 calc R . .
C45 C 0.0042(8) 0.8134(6) 0.0728(5) 0.035(2) Uani 1 1 d . . .
C46 C -0.0627(9) 0.8379(7) 0.0056(6) 0.040(3) Uani 1 1 d . . .
C47 C -0.1373(10) 0.9115(7) -0.0015(7) 0.052(3) Uani 1 1 d . . .
H47 H -0.1474 0.9488 0.0372 0.063 Uiso 1 1 calc R . .
C48 C -0.1952(10) 0.9274(8) -0.0667(7) 0.060(3) Uani 1 1 d . . .
H48 H -0.2448 0.9766 -0.0726 0.072 Uiso 1 1 calc R . .
C49 C -0.1813(10) 0.8722(8) -0.1230(6) 0.057(3) Uani 1 1 d . . .
H49 H -0.2207 0.8831 -0.1675 0.068 Uiso 1 1 calc R . .
C50 C -0.1084(10) 0.8003(8) -0.1131(6) 0.054(3) Uani 1 1 d . . .
H50 H -0.0996 0.7619 -0.1516 0.065 Uiso 1 1 calc R . .
O17 O 0.2785(14) 0.508(2) 0.2715(11) 0.409(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.930(6) . ?
Cu1 O2 1.939(6) . ?
Cu1 N6 1.982(7) . ?
Cu1 N5 2.015(7) . ?
Cu1 N1 2.278(8) 2_676 ?
Cu2 O5 1.917(6) . ?
Cu2 O4 1.943(6) . ?
Cu2 N11 2.000(7) . ?
Cu2 N12 2.002(8) . ?
Cu2 N7 2.291(7) 2_665 ?
Cl1 O10 1.261(14) . ?
Cl1 O8 1.270(14) . ?
Cl1 O7 1.284(12) . ?
Cl1 O9 1.397(11) . ?
Cl2 O14 1.362(9) . ?
Cl2 O11 1.393(12) . ?
Cl2 O12 1.410(8) . ?
Cl2 O13 1.423(9) . ?
F1 C6 1.354(10) . ?
F2 C31 1.353(10) . ?
O1 C14 1.286(10) . ?
O2 C15 1.270(10) . ?
O3 C15 1.244(10) . ?
O4 C34 1.286(10) . ?
O5 C40 1.289(10) . ?
O6 C40 1.240(10) . ?
O15 H15A 0.853(11) . ?
O15 H15B 0.853(11) . ?
O16 H16A 0.850(10) . ?
O16 H16B 0.851(11) . ?
N1 C4 1.468(11) . ?
N1 C1 1.479(11) . ?
N1 Cu1 2.278(8) 2_676 ?
N1 H1 0.9100 . ?
N2 C5 1.357(10) . ?
N2 C3 1.451(11) . ?
N2 C2 1.463(11) . ?
N3 C9 1.329(10) . ?
N3 C5 1.346(10) . ?
N4 C12 1.312(10) . ?
N4 C9 1.390(10) . ?
N4 C10 1.481(11) . ?
N5 C16 1.347(11) . ?
N5 C20 1.363(11) . ?
N6 C21 1.336(11) . ?
N6 C25 1.358(11) . ?
N7 C29 1.477(11) . ?
N7 C26 1.493(10) . ?
N7 Cu2 2.291(7) 2_665 ?
N7 H7 0.9100 . ?
N8 C30 1.358(10) . ?
N8 C28 1.453(11) . ?
N8 C27 1.478(11) . ?
N9 C30 1.333(10) . ?
N9 C37 1.335(10) . ?
N10 C36 1.331(10) . ?
N10 C37 1.385(10) . ?
N10 C38 1.488(11) . ?
N11 C41 1.322(11) . ?
N11 C45 1.373(10) . ?
N12 C50 1.329(12) . ?
N12 C46 1.348(11) . ?
C1 C2 1.486(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.431(12) . ?
C6 C7 1.340(12) . ?
C7 C8 1.393(11) . ?
C7 H7A 0.9300 . ?
C8 C9 1.387(11) . ?
C8 C14 1.427(12) . ?
C10 C11 1.479(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.359(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(12) . ?
C13 C15 1.513(12) . ?
C16 C17 1.383(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.498(13) . ?
C21 C22 1.385(12) . ?
C22 C23 1.364(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.503(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.502(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.428(12) . ?
C31 C32 1.352(12) . ?
C32 C33 1.408(12) . ?
C32 H32 0.9300 . ?
C33 C37 1.385(11) . ?
C33 C34 1.438(12) . ?
C34 C35 1.423(11) . ?
C35 C36 1.375(12) . ?
C35 C40 1.477(12) . ?
C36 H36 0.9300 . ?
C38 C39 1.507(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 C42 1.373(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.365(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.390(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.468(13) . ?
C46 C47 1.392(13) . ?
C47 C48 1.363(14) . ?
C47 H47 0.9300 . ?
C48 C49 1.357(14) . ?
C48 H48 0.9300 . ?
C49 C50 1.365(13) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 93.9(3) . . ?
O1 Cu1 N6 166.1(3) . . ?
O2 Cu1 N6 91.6(3) . . ?
O1 Cu1 N5 89.6(3) . . ?
O2 Cu1 N5 160.7(3) . . ?
N6 Cu1 N5 81.1(3) . . ?
O1 Cu1 N1 97.3(3) . 2_676 ?
O2 Cu1 N1 98.8(3) . 2_676 ?
N6 Cu1 N1 94.5(3) . 2_676 ?
N5 Cu1 N1 99.5(3) . 2_676 ?
O5 Cu2 O4 93.4(3) . . ?
O5 Cu2 N11 162.5(3) . . ?
O4 Cu2 N11 90.9(3) . . ?
O5 Cu2 N12 91.2(3) . . ?
O4 Cu2 N12 165.0(3) . . ?
N11 Cu2 N12 80.7(3) . . ?
O5 Cu2 N7 95.9(3) . 2_665 ?
O4 Cu2 N7 96.4(3) . 2_665 ?
N11 Cu2 N7 100.5(3) . 2_665 ?
N12 Cu2 N7 97.4(3) . 2_665 ?
O10 Cl1 O8 109.7(16) . . ?
O10 Cl1 O7 106.9(12) . . ?
O8 Cl1 O7 107.5(14) . . ?
O10 Cl1 O9 112.9(10) . . ?
O8 Cl1 O9 104.0(9) . . ?
O7 Cl1 O9 115.8(11) . . ?
O14 Cl2 O11 108.4(8) . . ?
O14 Cl2 O12 111.5(6) . . ?
O11 Cl2 O12 112.7(8) . . ?
O14 Cl2 O13 110.2(7) . . ?
O11 Cl2 O13 105.5(8) . . ?
O12 Cl2 O13 108.3(6) . . ?
C14 O1 Cu1 124.4(6) . . ?
C15 O2 Cu1 129.0(6) . . ?
C34 O4 Cu2 124.6(6) . . ?
C40 O5 Cu2 128.4(6) . . ?
H15A O15 H15B 109(3) . . ?
H16A O16 H16B 109(3) . . ?
C4 N1 C1 110.1(7) . . ?
C4 N1 Cu1 113.3(6) . 2_676 ?
C1 N1 Cu1 111.2(6) . 2_676 ?
C4 N1 H1 107.3 . . ?
C1 N1 H1 107.3 . . ?
Cu1 N1 H1 107.3 2_676 . ?
C5 N2 C3 119.0(8) . . ?
C5 N2 C2 123.4(8) . . ?
C3 N2 C2 110.9(7) . . ?
C9 N3 C5 121.0(8) . . ?
C12 N4 C9 118.9(8) . . ?
C12 N4 C10 122.5(8) . . ?
C9 N4 C10 118.7(8) . . ?
C16 N5 C20 119.2(8) . . ?
C16 N5 Cu1 126.0(7) . . ?
C20 N5 Cu1 114.7(6) . . ?
C21 N6 C25 118.8(8) . . ?
C21 N6 Cu1 115.9(6) . . ?
C25 N6 Cu1 125.2(7) . . ?
C29 N7 C26 110.1(7) . . ?
C29 N7 Cu2 110.4(5) . 2_665 ?
C26 N7 Cu2 110.6(5) . 2_665 ?
C29 N7 H7 108.6 . . ?
C26 N7 H7 108.6 . . ?
Cu2 N7 H7 108.6 2_665 . ?
C30 N8 C28 118.7(7) . . ?
C30 N8 C27 123.3(8) . . ?
C28 N8 C27 111.8(7) . . ?
C30 N9 C37 119.8(7) . . ?
C36 N10 C37 120.0(7) . . ?
C36 N10 C38 119.9(7) . . ?
C37 N10 C38 119.8(7) . . ?
C41 N11 C45 117.5(8) . . ?
C41 N11 Cu2 127.0(6) . . ?
C45 N11 Cu2 115.4(6) . . ?
C50 N12 C46 119.1(9) . . ?
C50 N12 Cu2 125.9(7) . . ?
C46 N12 Cu2 115.0(7) . . ?
N1 C1 C2 115.4(8) . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
N2 C2 C1 108.6(8) . . ?
N2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N2 C3 C4 108.1(8) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N1 C4 C3 114.3(8) . . ?
N1 C4 H4A 108.7 . . ?
C3 C4 H4A 108.7 . . ?
N1 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N3 C5 N2 118.2(8) . . ?
N3 C5 C6 117.1(8) . . ?
N2 C5 C6 124.7(9) . . ?
C7 C6 F1 119.2(8) . . ?
C7 C6 C5 121.5(8) . . ?
F1 C6 C5 119.3(8) . . ?
C6 C7 C8 120.4(9) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C9 C8 C7 116.2(8) . . ?
C9 C8 C14 121.4(8) . . ?
C7 C8 C14 122.4(8) . . ?
N3 C9 C8 123.7(8) . . ?
N3 C9 N4 117.3(8) . . ?
C8 C9 N4 119.0(8) . . ?
N4 C10 C11 113.1(9) . . ?
N4 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
N4 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 125.6(9) . . ?
N4 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
C12 C13 C14 118.5(8) . . ?
C12 C13 C15 117.0(8) . . ?
C14 C13 C15 124.4(8) . . ?
O1 C14 C13 125.5(8) . . ?
O1 C14 C8 118.4(8) . . ?
C13 C14 C8 116.2(8) . . ?
O3 C15 O2 122.4(9) . . ?
O3 C15 C13 118.4(9) . . ?
O2 C15 C13 119.2(9) . . ?
N5 C16 C17 119.0(10) . . ?
N5 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.5(10) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.9(10) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 118.5(10) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N5 C20 C19 121.9(9) . . ?
N5 C20 C21 113.2(8) . . ?
C19 C20 C21 124.9(9) . . ?
N6 C21 C22 121.3(9) . . ?
N6 C21 C20 114.9(8) . . ?
C22 C21 C20 123.7(9) . . ?
C23 C22 C21 119.9(10) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.1(10) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.0(10) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N6 C25 C24 121.7(10) . . ?
N6 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N7 C26 C27 115.6(8) . . ?
N7 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
N7 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
N8 C27 C26 108.7(7) . . ?
N8 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
N8 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N8 C28 C29 110.0(8) . . ?
N8 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
N8 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N7 C29 C28 114.8(8) . . ?
N7 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
N7 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
N9 C30 N8 117.6(8) . . ?
N9 C30 C31 118.3(8) . . ?
N8 C30 C31 124.0(8) . . ?
F2 C31 C32 118.2(8) . . ?
F2 C31 C30 120.5(8) . . ?
C32 C31 C30 121.2(9) . . ?
C31 C32 C33 120.3(9) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C37 C33 C32 114.9(8) . . ?
C37 C33 C34 121.8(8) . . ?
C32 C33 C34 123.3(8) . . ?
O4 C34 C35 125.3(8) . . ?
O4 C34 C33 118.7(8) . . ?
C35 C34 C33 116.0(8) . . ?
C36 C35 C34 118.7(8) . . ?
C36 C35 C40 118.0(8) . . ?
C34 C35 C40 123.4(8) . . ?
N10 C36 C35 124.2(8) . . ?
N10 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
N9 C37 C33 125.5(8) . . ?
N9 C37 N10 115.6(7) . . ?
C33 C37 N10 118.8(8) . . ?
N10 C38 C39 111.4(8) . . ?
N10 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
N10 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C40 O5 120.7(8) . . ?
O6 C40 C35 118.4(9) . . ?
O5 C40 C35 120.9(9) . . ?
N11 C41 C42 123.9(9) . . ?
N11 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C43 C42 C41 117.9(10) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C44 C43 C42 120.6(10) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.1(10) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
N11 C45 C44 120.9(9) . . ?
N11 C45 C46 113.2(8) . . ?
C44 C45 C46 125.9(9) . . ?
N12 C46 C47 120.8(10) . . ?
N12 C46 C45 115.5(8) . . ?
C47 C46 C45 123.7(10) . . ?
C48 C47 C46 118.4(11) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C49 C48 C47 120.6(10) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 118.7(11) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
N12 C50 C49 122.4(11) . . ?
N12 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?

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
O2 Cu1 O1 C14 17.1(7) . . . . ?
N6 Cu1 O1 C14 130.2(12) . . . . ?
N5 Cu1 O1 C14 178.2(7) . . . . ?
N1 Cu1 O1 C14 -82.3(7) 2_676 . . . ?
O1 Cu1 O2 C15 -10.3(8) . . . . ?
N6 Cu1 O2 C15 -177.5(8) . . . . ?
N5 Cu1 O2 C15 -110.2(11) . . . . ?
N1 Cu1 O2 C15 87.7(8) 2_676 . . . ?
O5 Cu2 O4 C34 17.7(7) . . . . ?
N11 Cu2 O4 C34 -179.3(7) . . . . ?
N12 Cu2 O4 C34 125.2(12) . . . . ?
N7 Cu2 O4 C34 -78.7(7) 2_665 . . . ?
O4 Cu2 O5 C40 -8.3(8) . . . . ?
N11 Cu2 O5 C40 -112.1(11) . . . . ?
N12 Cu2 O5 C40 -174.0(8) . . . . ?
N7 Cu2 O5 C40 88.5(8) 2_665 . . . ?
O1 Cu1 N5 C16 13.5(8) . . . . ?
O2 Cu1 N5 C16 114.2(10) . . . . ?
N6 Cu1 N5 C16 -176.9(8) . . . . ?
N1 Cu1 N5 C16 -83.8(8) 2_676 . . . ?
O1 Cu1 N5 C20 -169.2(6) . . . . ?
O2 Cu1 N5 C20 -68.6(11) . . . . ?
N6 Cu1 N5 C20 0.3(6) . . . . ?
N1 Cu1 N5 C20 93.5(6) 2_676 . . . ?
O1 Cu1 N6 C21 46.2(16) . . . . ?
O2 Cu1 N6 C21 159.6(7) . . . . ?
N5 Cu1 N6 C21 -2.5(6) . . . . ?
N1 Cu1 N6 C21 -101.4(7) 2_676 . . . ?
O1 Cu1 N6 C25 -132.2(12) . . . . ?
O2 Cu1 N6 C25 -18.8(8) . . . . ?
N5 Cu1 N6 C25 179.1(8) . . . . ?
N1 Cu1 N6 C25 80.2(8) 2_676 . . . ?
O5 Cu2 N11 C41 117.3(10) . . . . ?
O4 Cu2 N11 C41 13.1(8) . . . . ?
N12 Cu2 N11 C41 -179.4(8) . . . . ?
N7 Cu2 N11 C41 -83.5(8) 2_665 . . . ?
O5 Cu2 N11 C45 -62.7(12) . . . . ?
O4 Cu2 N11 C45 -166.9(6) . . . . ?
N12 Cu2 N11 C45 0.6(6) . . . . ?
N7 Cu2 N11 C45 96.4(6) 2_665 . . . ?
O5 Cu2 N12 C50 -16.2(8) . . . . ?
O4 Cu2 N12 C50 -124.0(12) . . . . ?
N11 Cu2 N12 C50 179.4(8) . . . . ?
N7 Cu2 N12 C50 79.9(8) 2_665 . . . ?
O5 Cu2 N12 C46 165.2(7) . . . . ?
O4 Cu2 N12 C46 57.3(15) . . . . ?
N11 Cu2 N12 C46 0.8(6) . . . . ?
N7 Cu2 N12 C46 -98.7(7) 2_665 . . . ?
C4 N1 C1 C2 47.7(11) . . . . ?
Cu1 N1 C1 C2 174.0(6) 2_676 . . . ?
C5 N2 C2 C1 -89.5(10) . . . . ?
C3 N2 C2 C1 61.5(10) . . . . ?
N1 C1 C2 N2 -54.3(10) . . . . ?
C5 N2 C3 C4 90.5(10) . . . . ?
C2 N2 C3 C4 -62.0(10) . . . . ?
C1 N1 C4 C3 -47.8(10) . . . . ?
Cu1 N1 C4 C3 -173.0(6) 2_676 . . . ?
N2 C3 C4 N1 55.7(10) . . . . ?
C9 N3 C5 N2 179.4(8) . . . . ?
C9 N3 C5 C6 -0.4(12) . . . . ?
C3 N2 C5 N3 3.4(12) . . . . ?
C2 N2 C5 N3 152.3(8) . . . . ?
C3 N2 C5 C6 -176.8(8) . . . . ?
C2 N2 C5 C6 -27.9(13) . . . . ?
N3 C5 C6 C7 -3.0(14) . . . . ?
N2 C5 C6 C7 177.2(9) . . . . ?
N3 C5 C6 F1 174.8(8) . . . . ?
N2 C5 C6 F1 -5.0(14) . . . . ?
F1 C6 C7 C8 -173.6(8) . . . . ?
C5 C6 C7 C8 4.2(15) . . . . ?
C6 C7 C8 C9 -2.0(13) . . . . ?
C6 C7 C8 C14 178.8(9) . . . . ?
C5 N3 C9 C8 2.7(13) . . . . ?
C5 N3 C9 N4 -177.6(7) . . . . ?
C7 C8 C9 N3 -1.5(13) . . . . ?
C14 C8 C9 N3 177.8(8) . . . . ?
C7 C8 C9 N4 178.8(8) . . . . ?
C14 C8 C9 N4 -1.9(13) . . . . ?
C12 N4 C9 N3 176.5(8) . . . . ?
C10 N4 C9 N3 -4.0(12) . . . . ?
C12 N4 C9 C8 -3.8(12) . . . . ?
C10 N4 C9 C8 175.8(8) . . . . ?
C12 N4 C10 C11 101.7(10) . . . . ?
C9 N4 C10 C11 -77.8(11) . . . . ?
C9 N4 C12 C13 4.3(14) . . . . ?
C10 N4 C12 C13 -175.2(9) . . . . ?
N4 C12 C13 C14 1.0(14) . . . . ?
N4 C12 C13 C15 -175.9(9) . . . . ?
Cu1 O1 C14 C13 -10.0(13) . . . . ?
Cu1 O1 C14 C8 169.9(6) . . . . ?
C12 C13 C14 O1 173.4(9) . . . . ?
C15 C13 C14 O1 -9.9(15) . . . . ?
C12 C13 C14 C8 -6.4(13) . . . . ?
C15 C13 C14 C8 170.2(8) . . . . ?
C9 C8 C14 O1 -172.9(8) . . . . ?
C7 C8 C14 O1 6.3(13) . . . . ?
C9 C8 C14 C13 6.9(13) . . . . ?
C7 C8 C14 C13 -173.9(8) . . . . ?
Cu1 O2 C15 O3 178.0(7) . . . . ?
Cu1 O2 C15 C13 -3.7(13) . . . . ?
C12 C13 C15 O3 12.2(13) . . . . ?
C14 C13 C15 O3 -164.5(9) . . . . ?
C12 C13 C15 O2 -166.2(9) . . . . ?
C14 C13 C15 O2 17.1(14) . . . . ?
C20 N5 C16 C17 -1.0(14) . . . . ?
Cu1 N5 C16 C17 176.1(7) . . . . ?
N5 C16 C17 C18 0.9(17) . . . . ?
C16 C17 C18 C19 0.6(18) . . . . ?
C17 C18 C19 C20 -2.1(17) . . . . ?
C16 N5 C20 C19 -0.5(14) . . . . ?
Cu1 N5 C20 C19 -177.9(7) . . . . ?
C16 N5 C20 C21 179.0(8) . . . . ?
Cu1 N5 C20 C21 1.6(10) . . . . ?
C18 C19 C20 N5 2.0(15) . . . . ?
C18 C19 C20 C21 -177.4(10) . . . . ?
C25 N6 C21 C22 -0.6(13) . . . . ?
Cu1 N6 C21 C22 -179.1(7) . . . . ?
C25 N6 C21 C20 -177.5(8) . . . . ?
Cu1 N6 C21 C20 4.0(10) . . . . ?
N5 C20 C21 N6 -3.6(11) . . . . ?
C19 C20 C21 N6 175.8(9) . . . . ?
N5 C20 C21 C22 179.5(9) . . . . ?
C19 C20 C21 C22 -1.1(15) . . . . ?
N6 C21 C22 C23 2.5(15) . . . . ?
C20 C21 C22 C23 179.2(9) . . . . ?
C21 C22 C23 C24 -5.0(16) . . . . ?
C22 C23 C24 C25 5.5(16) . . . . ?
C21 N6 C25 C24 1.2(14) . . . . ?
Cu1 N6 C25 C24 179.5(8) . . . . ?
C23 C24 C25 N6 -3.6(16) . . . . ?
C29 N7 C26 C27 47.4(10) . . . . ?
Cu2 N7 C26 C27 169.7(6) 2_665 . . . ?
C30 N8 C27 C26 -93.5(10) . . . . ?
C28 N8 C27 C26 58.4(10) . . . . ?
N7 C26 C27 N8 -52.9(10) . . . . ?
C30 N8 C28 C29 93.8(10) . . . . ?
C27 N8 C28 C29 -59.5(10) . . . . ?
C26 N7 C29 C28 -47.3(10) . . . . ?
Cu2 N7 C29 C28 -169.7(6) 2_665 . . . ?
N8 C28 C29 N7 54.4(11) . . . . ?
C37 N9 C30 N8 176.2(8) . . . . ?
C37 N9 C30 C31 0.0(13) . . . . ?
C28 N8 C30 N9 4.0(12) . . . . ?
C27 N8 C30 N9 154.0(8) . . . . ?
C28 N8 C30 C31 179.9(9) . . . . ?
C27 N8 C30 C31 -30.0(14) . . . . ?
N9 C30 C31 F2 174.1(8) . . . . ?
N8 C30 C31 F2 -1.8(15) . . . . ?
N9 C30 C31 C32 -2.4(14) . . . . ?
N8 C30 C31 C32 -178.3(9) . . . . ?
F2 C31 C32 C33 -173.7(8) . . . . ?
C30 C31 C32 C33 2.9(15) . . . . ?
C31 C32 C33 C37 -1.0(13) . . . . ?
C31 C32 C33 C34 178.2(9) . . . . ?
Cu2 O4 C34 C35 -11.6(13) . . . . ?
Cu2 O4 C34 C33 167.1(6) . . . . ?
C37 C33 C34 O4 -172.5(8) . . . . ?
C32 C33 C34 O4 8.4(14) . . . . ?
C37 C33 C34 C35 6.3(13) . . . . ?
C32 C33 C34 C35 -172.8(9) . . . . ?
O4 C34 C35 C36 170.9(9) . . . . ?
C33 C34 C35 C36 -7.8(13) . . . . ?
O4 C34 C35 C40 -9.2(15) . . . . ?
C33 C34 C35 C40 172.1(8) . . . . ?
C37 N10 C36 C35 2.8(13) . . . . ?
C38 N10 C36 C35 -170.6(9) . . . . ?
C34 C35 C36 N10 3.6(14) . . . . ?
C40 C35 C36 N10 -176.3(8) . . . . ?
C30 N9 C37 C33 2.0(14) . . . . ?
C30 N9 C37 N10 -178.3(8) . . . . ?
C32 C33 C37 N9 -1.5(14) . . . . ?
C34 C33 C37 N9 179.3(8) . . . . ?
C32 C33 C37 N10 178.9(8) . . . . ?
C34 C33 C37 N10 -0.3(13) . . . . ?
C36 N10 C37 N9 176.0(8) . . . . ?
C38 N10 C37 N9 -10.6(12) . . . . ?
C36 N10 C37 C33 -4.4(12) . . . . ?
C38 N10 C37 C33 169.1(8) . . . . ?
C36 N10 C38 C39 102.2(10) . . . . ?
C37 N10 C38 C39 -71.2(10) . . . . ?
Cu2 O5 C40 O6 173.1(7) . . . . ?
Cu2 O5 C40 C35 -7.1(13) . . . . ?
C36 C35 C40 O6 18.8(13) . . . . ?
C34 C35 C40 O6 -161.1(9) . . . . ?
C36 C35 C40 O5 -160.9(9) . . . . ?
C34 C35 C40 O5 19.2(14) . . . . ?
C45 N11 C41 C42 2.5(14) . . . . ?
Cu2 N11 C41 C42 -177.6(7) . . . . ?
N11 C41 C42 C43 -0.8(16) . . . . ?
C41 C42 C43 C44 -1.1(17) . . . . ?
C42 C43 C44 C45 1.2(17) . . . . ?
C41 N11 C45 C44 -2.2(12) . . . . ?
Cu2 N11 C45 C44 177.8(7) . . . . ?
C41 N11 C45 C46 178.3(8) . . . . ?
Cu2 N11 C45 C46 -1.7(9) . . . . ?
C43 C44 C45 N11 0.5(14) . . . . ?
C43 C44 C45 C46 179.9(10) . . . . ?
C50 N12 C46 C47 0.4(14) . . . . ?
Cu2 N12 C46 C47 179.1(7) . . . . ?
C50 N12 C46 C45 179.4(8) . . . . ?
Cu2 N12 C46 C45 -1.9(10) . . . . ?
N11 C45 C46 N12 2.3(12) . . . . ?
C44 C45 C46 N12 -177.1(9) . . . . ?
N11 C45 C46 C47 -178.7(8) . . . . ?
C44 C45 C46 C47 1.9(15) . . . . ?
N12 C46 C47 C48 -0.9(14) . . . . ?
C45 C46 C47 C48 -179.8(9) . . . . ?
C46 C47 C48 C49 0.6(16) . . . . ?
C47 C48 C49 C50 0.1(16) . . . . ?
C46 N12 C50 C49 0.4(15) . . . . ?
Cu2 N12 C50 C49 -178.2(7) . . . . ?
C48 C49 C50 N12 -0.7(16) . . . . ?

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
N7 H7 O16 0.91 2.26 3.157(11) 167.4 2_666
N1 H1 Cl2 0.91 2.98 3.864(8) 163.0 1_565
N1 H1 O13 0.91 2.33 3.129(12) 145.8 1_565
O16 H16B Cl1 0.851(11) 2.85(3) 3.684(11) 167(12) 2_676
O16 H16B O9 0.851(11) 2.20(8) 2.924(19) 143(12) 2_676
O16 H16A O3 0.850(10) 2.17(9) 2.876(11) 140(11) 2_676
O15 H15A O3 0.853(11) 1.99(10) 2.83(2) 166(34) 2_776

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 995246'
#######################################################################
#
#                 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_I

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H49 Cl Co F2 N8 O14 '
_chemical_formula_sum            'C42 H49 Cl Co F2 N8 O14 '
_chemical_formula_weight         1022.27

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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'
F F 0.0171 0.0103 '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   '
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   13.2744(14)
_cell_length_b                   13.713(2)
_cell_length_c                   14.1741(15)
_cell_angle_alpha                81.403(12)
_cell_angle_beta                 64.381(10)
_cell_angle_gamma                89.639(11)
_cell_volume                     2295.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7411
_cell_measurement_theta_min      2.8132
_cell_measurement_theta_max      28.7963

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1062
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_T_max  0.9599
_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_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20454
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9372
_reflns_number_gt                7180
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'

_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)+(0.0936P)²+2.2436P] 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         9372
_refine_ls_number_parameters     633
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1941
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.146
_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 0.32619(4) 0.26117(3) 0.36420(4) 0.04148(17) Uani 1 1 d . . .
C1 C 0.1654(3) 0.4141(2) 0.3963(3) 0.0348(7) Uani 1 1 d . . .
C2 C 0.1515(3) 0.5193(2) 0.3839(3) 0.0352(7) Uani 1 1 d . . .
C3 C 0.2204(3) 0.5864(3) 0.4005(3) 0.0420(8) Uani 1 1 d . . .
H3 H 0.2762 0.5639 0.4198 0.050 Uiso 1 1 calc R . .
C4 C 0.2038(3) 0.6832(3) 0.3879(3) 0.0442(8) Uani 1 1 d . . .
C5 C 0.1225(3) 0.7200(2) 0.3541(3) 0.0415(8) Uani 1 1 d . . .
C6 C 0.1986(4) 0.8948(3) 0.2924(5) 0.0733(15) Uani 1 1 d . . .
H6A H 0.2252 0.9080 0.2160 0.088 Uiso 1 1 calc R . .
H6B H 0.2601 0.8716 0.3074 0.088 Uiso 1 1 calc R . .
C7 C 0.1605(4) 0.9875(3) 0.3371(6) 0.0791(17) Uani 1 1 d . . .
H7A H 0.1381 0.9751 0.4129 0.095 Uiso 1 1 calc R . .
H7B H 0.2218 1.0380 0.3049 0.095 Uiso 1 1 calc R . .
C8 C -0.0273(4) 0.9437(3) 0.3608(4) 0.0638(12) Uani 1 1 d . . .
H8A H -0.0868 0.9664 0.3424 0.077 Uiso 1 1 calc R . .
H8B H -0.0573 0.9313 0.4375 0.077 Uiso 1 1 calc R . .
C9 C 0.0117(4) 0.8497(3) 0.3188(4) 0.0640(12) Uani 1 1 d . . .
H9A H -0.0488 0.7985 0.3532 0.077 Uiso 1 1 calc R . .
H9B H 0.0331 0.8596 0.2432 0.077 Uiso 1 1 calc R . .
C10 C 0.0567(2) 0.65704(19) 0.3411(2) 0.0267(6) Uani 1 1 d . . .
H10 H 0.0014 0.6799 0.3213 0.032 Uiso 1 1 calc R . .
C11 C 0.0699(3) 0.5598(2) 0.3567(3) 0.0345(7) Uani 1 1 d . . .
C12 C -0.0966(3) 0.5374(3) 0.3205(3) 0.0481(9) Uani 1 1 d . . .
H12A H -0.1303 0.5878 0.3640 0.058 Uiso 1 1 calc R . .
H12B H -0.1534 0.4845 0.3399 0.058 Uiso 1 1 calc R . .
C13 C -0.0586(5) 0.5810(4) 0.2061(5) 0.0819(16) Uani 1 1 d . . .
H13A H -0.0271 0.5310 0.1628 0.123 Uiso 1 1 calc R . .
H13B H -0.0030 0.6341 0.1867 0.123 Uiso 1 1 calc R . .
H13C H -0.1213 0.6059 0.1955 0.123 Uiso 1 1 calc R . .
C14 C 0.0080(3) 0.4001(2) 0.3543(3) 0.0376(7) Uani 1 1 d . . .
H14 H -0.0423 0.3601 0.3451 0.045 Uiso 1 1 calc R . .
C15 C 0.0884(3) 0.3550(2) 0.3780(3) 0.0353(7) Uani 1 1 d . . .
C16 C 0.0894(3) 0.2445(2) 0.3864(3) 0.0391(8) Uani 1 1 d . . .
C17 C 0.3826(3) 0.4114(2) 0.1796(3) 0.0400(8) Uani 1 1 d . . .
C18 C 0.3402(3) 0.4721(2) 0.1135(3) 0.0384(7) Uani 1 1 d . . .
C19 C 0.2604(3) 0.4342(3) 0.0852(3) 0.0441(8) Uani 1 1 d . . .
H19 H 0.2348 0.3680 0.1073 0.053 Uiso 1 1 calc R . .
C20 C 0.2218(4) 0.4942(3) 0.0261(3) 0.0510(9) Uani 1 1 d . . .
C21 C 0.2586(4) 0.5977(3) -0.0075(3) 0.0526(10) Uani 1 1 d . . .
C22 C 0.1435(6) 0.6425(4) -0.1096(6) 0.0896(19) Uani 1 1 d . . .
H22A H 0.1098 0.5757 -0.0818 0.108 Uiso 1 1 calc R . .
H22B H 0.1883 0.6472 -0.1855 0.108 Uiso 1 1 calc R . .
C23 C 0.0539(5) 0.7133(5) -0.0891(6) 0.105(2) Uani 1 1 d . . .
H23A H 0.0092 0.6997 -0.1252 0.126 Uiso 1 1 calc R . .
H23B H 0.0051 0.7044 -0.0136 0.126 Uiso 1 1 calc R . .
C24 C 0.1678(8) 0.8333(4) -0.0718(6) 0.118(3) Uani 1 1 d . . .
H24A H 0.1211 0.8244 0.0041 0.142 Uiso 1 1 calc R . .
H24B H 0.1984 0.9013 -0.0952 0.142 Uiso 1 1 calc R . .
C25 C 0.2620(6) 0.7651(4) -0.0950(6) 0.104(2) Uani 1 1 d . . .
H25A H 0.3107 0.7755 -0.1705 0.125 Uiso 1 1 calc R . .
H25B H 0.3060 0.7789 -0.0583 0.125 Uiso 1 1 calc R . .
C26 C 0.3359(3) 0.6309(2) 0.0168(3) 0.0363(7) Uani 1 1 d . . .
H26 H 0.3630 0.6967 -0.0065 0.044 Uiso 1 1 calc R . .
C27 C 0.3761(3) 0.5714(3) 0.0745(3) 0.0417(8) Uani 1 1 d . . .
C28 C 0.5026(4) 0.7157(3) 0.0499(4) 0.0564(10) Uani 1 1 d . . .
H28A H 0.5123 0.7301 -0.0227 0.068 Uiso 1 1 calc R . .
H28B H 0.5754 0.7243 0.0494 0.068 Uiso 1 1 calc R . .
C29 C 0.4258(5) 0.7860(4) 0.1131(5) 0.0878(17) Uani 1 1 d . . .
H29A H 0.4478 0.8521 0.0746 0.132 Uiso 1 1 calc R . .
H29B H 0.4296 0.7824 0.1797 0.132 Uiso 1 1 calc R . .
H29C H 0.3505 0.7689 0.1259 0.132 Uiso 1 1 calc R . .
C30 C 0.4983(3) 0.5567(3) 0.1555(3) 0.0480(9) Uani 1 1 d . . .
H30 H 0.5536 0.5862 0.1675 0.058 Uiso 1 1 calc R . .
C31 C 0.4645(3) 0.4597(3) 0.2003(3) 0.0450(8) Uani 1 1 d . . .
C32 C 0.5219(4) 0.4106(3) 0.2635(4) 0.0556(10) Uani 1 1 d . . .
C33 C 0.2801(4) 0.2280(4) 0.5995(4) 0.0679(13) Uani 1 1 d . . .
H33 H 0.2677 0.2950 0.5963 0.081 Uiso 1 1 calc R . .
C34 C 0.2616(5) 0.1731(5) 0.6951(4) 0.0890(18) Uani 1 1 d . . .
H34 H 0.2364 0.2023 0.7558 0.107 Uiso 1 1 calc R . .
C35 C 0.2804(5) 0.0764(6) 0.7001(5) 0.097(2) Uani 1 1 d . . .
H35 H 0.2663 0.0380 0.7650 0.116 Uiso 1 1 calc R . .
C36 C 0.3208(5) 0.0338(4) 0.6086(5) 0.0785(16) Uani 1 1 d . . .
H36 H 0.3357 -0.0327 0.6110 0.094 Uiso 1 1 calc R . .
C37 C 0.3386(3) 0.0928(3) 0.5132(4) 0.0547(10) Uani 1 1 d . . .
C38 C 0.3853(3) 0.0583(3) 0.4099(4) 0.0535(10) Uani 1 1 d . . .
C39 C 0.4234(4) -0.0355(3) 0.3944(5) 0.0733(15) Uani 1 1 d . . .
H39 H 0.4162 -0.0827 0.4518 0.088 Uiso 1 1 calc R . .
C40 C 0.4715(5) -0.0574(4) 0.2937(6) 0.0847(18) Uani 1 1 d . . .
H40 H 0.4966 -0.1201 0.2827 0.102 Uiso 1 1 calc R . .
C41 C 0.4829(4) 0.0122(4) 0.2092(5) 0.0764(15) Uani 1 1 d . . .
H41 H 0.5178 -0.0011 0.1402 0.092 Uiso 1 1 calc R . .
C42 C 0.4410(4) 0.1024(3) 0.2299(4) 0.0611(11) Uani 1 1 d . . .
H42 H 0.4457 0.1495 0.1734 0.073 Uiso 1 1 calc R . .
Cl1 Cl 0.22123(18) 0.10355(17) 0.02948(15) 0.1129(6) Uani 1 1 d . . .
F1 F 0.2647(2) 0.74691(18) 0.4112(3) 0.0756(8) Uani 1 1 d . . .
F2 F 0.1450(3) 0.45594(19) 0.0002(3) 0.0829(9) Uani 1 1 d . . .
H11A H 0.864(4) 0.187(5) 0.371(5) 0.124 Uiso 1 1 d D . .
H14A H 0.572(3) 0.533(4) 0.433(6) 0.124 Uiso 1 1 d D . .
H11B H 0.832(5) 0.165(5) 0.294(4) 0.124 Uiso 1 1 d D . .
H14B H 0.633(5) 0.4488(12) 0.423(7) 0.124 Uiso 1 1 d D . .
H12C H 0.552(4) 0.259(5) 0.406(4) 0.124 Uiso 1 1 d D . .
H12D H 0.6553(14) 0.253(5) 0.406(4) 0.124 Uiso 1 1 d D . .
N1 N -0.0034(2) 0.49797(19) 0.3433(2) 0.0377(6) Uani 1 1 d . . .
N2 N 0.1067(3) 0.8189(2) 0.3386(3) 0.0494(8) Uani 1 1 d . . .
N3 N 0.0658(3) 1.0222(2) 0.3168(3) 0.0567(9) Uani 1 1 d . . .
H3A H 0.0884 1.0390 0.2465 0.068 Uiso 1 1 calc R . .
H3B H 0.0412 1.0763 0.3469 0.068 Uiso 1 1 calc R . .
N4 N 0.4571(3) 0.6119(2) 0.0954(3) 0.0454(7) Uani 1 1 d . . .
N5 N 0.2156(4) 0.6635(3) -0.0599(4) 0.0731(12) Uani 1 1 d . . .
N6 N 0.1002(5) 0.8137(4) -0.1251(4) 0.0932(15) Uani 1 1 d . . .
H6 H 0.0895 0.8555 -0.1711 0.112 Uiso 1 1 calc R . .
N7 N 0.3939(3) 0.1258(2) 0.3272(3) 0.0482(8) Uani 1 1 d . . .
N8 N 0.3155(3) 0.1886(2) 0.5104(3) 0.0513(8) Uani 1 1 d . . .
O1 O 0.2406(2) 0.38224(17) 0.4219(2) 0.0448(6) Uani 1 1 d . . .
O2 O 0.1675(2) 0.20035(16) 0.3977(2) 0.0458(6) Uani 1 1 d . . .
O3 O 0.0091(2) 0.19926(18) 0.3818(3) 0.0583(8) Uani 1 1 d . . .
O4 O 0.3460(2) 0.32174(17) 0.2138(2) 0.0450(6) Uani 1 1 d . . .
O5 O 0.4795(2) 0.3287(2) 0.3241(2) 0.0555(7) Uani 1 1 d . . .
O6 O 0.6109(3) 0.4511(3) 0.2518(4) 0.0947(13) Uani 1 1 d . . .
O7 O 0.2303(14) 0.1516(10) 0.0999(8) 0.363(10) Uani 1 1 d . . .
O8 O 0.2990(10) 0.0409(12) 0.0064(15) 0.405(11) Uani 1 1 d . . .
O9 O 0.1142(6) 0.0520(6) 0.0862(7) 0.189(3) Uani 1 1 d . . .
O10 O 0.2352(13) 0.1599(12) -0.0520(8) 0.355(9) Uani 1 1 d . . .
O11 O 0.8123(4) 0.1901(5) 0.3501(4) 0.1207(18) Uani 1 1 d D . .
O12 O 0.5857(4) 0.2362(4) 0.4434(4) 0.1221(18) Uani 1 1 d D . .
O13 O 0.5165(9) 0.3434(10) 0.6170(11) 0.289(7) Uani 1 1 d . . .
O14 O 0.6375(7) 0.5122(11) 0.4151(13) 0.306(7) Uani 1 1 d 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 O5 2.046(3) . ?
Co1 O1 2.073(2) . ?
Co1 O4 2.072(3) . ?
Co1 N7 2.096(3) . ?
Co1 O2 2.097(3) . ?
Co1 N8 2.106(3) . ?
C1 O1 1.257(4) . ?
C1 C15 1.439(5) . ?
C1 C2 1.447(4) . ?
C2 C11 1.386(5) . ?
C2 C3 1.414(5) . ?
C3 C4 1.341(5) . ?
C3 H3 0.9300 . ?
C4 F1 1.360(4) . ?
C4 C5 1.422(5) . ?
C5 C10 1.318(5) . ?
C5 N2 1.371(4) . ?
C6 N2 1.457(5) . ?
C6 C7 1.493(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.469(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.492(5) . ?
C8 C9 1.495(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.453(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.342(4) . ?
C10 H10 0.9300 . ?
C11 N1 1.386(4) . ?
C12 N1 1.487(4) . ?
C12 C13 1.500(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.343(4) . ?
C14 C15 1.370(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.502(4) . ?
C16 O2 1.256(4) . ?
C16 O3 1.266(4) . ?
C17 O4 1.268(4) . ?
C17 C31 1.432(5) . ?
C17 C18 1.451(5) . ?
C18 C27 1.394(5) . ?
C18 C19 1.411(5) . ?
C19 C20 1.342(5) . ?
C19 H19 0.9300 . ?
C20 F2 1.355(5) . ?
C20 C21 1.445(5) . ?
C21 C26 1.318(5) . ?
C21 N5 1.360(5) . ?
C22 N5 1.464(6) . ?
C22 C23 1.488(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N6 1.436(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N6 1.449(9) . ?
C24 C25 1.506(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N5 1.450(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.338(5) . ?
C26 H26 0.9300 . ?
C27 N4 1.373(5) . ?
C28 N4 1.486(5) . ?
C28 C29 1.493(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N4 1.342(5) . ?
C30 C31 1.372(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.497(5) . ?
C32 O6 1.243(5) . ?
C32 O5 1.272(5) . ?
C33 N8 1.341(6) . ?
C33 C34 1.368(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.344(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(6) . ?
C36 H36 0.9300 . ?
C37 N8 1.346(5) . ?
C37 C38 1.472(7) . ?
C38 N7 1.344(5) . ?
C38 C39 1.392(6) . ?
C39 C40 1.368(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.369(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.372(6) . ?
C41 H41 0.9300 . ?
C42 N7 1.334(6) . ?
C42 H42 0.9300 . ?
Cl1 O10 1.231(8) . ?
Cl1 O8 1.301(12) . ?
Cl1 O7 1.321(9) . ?
Cl1 O9 1.421(7) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N6 H6 0.8600 . ?
O11 H11A 0.852(10) . ?
O11 H11B 0.847(10) . ?
O12 H12C 0.855(10) . ?
O12 H12D 0.856(10) . ?
O14 H14A 0.853(10) . ?
O14 H14B 0.859(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O1 93.43(11) . . ?
O5 Co1 O4 87.00(11) . . ?
O1 Co1 O4 89.40(10) . . ?
O5 Co1 N7 92.77(12) . . ?
O1 Co1 N7 171.14(12) . . ?
O4 Co1 N7 97.24(12) . . ?
O5 Co1 O2 175.81(10) . . ?
O1 Co1 O2 84.48(10) . . ?
O4 Co1 O2 89.34(10) . . ?
N7 Co1 O2 89.72(11) . . ?
O5 Co1 N8 92.32(12) . . ?
O1 Co1 N8 96.12(12) . . ?
O4 Co1 N8 174.47(12) . . ?
N7 Co1 N8 77.31(13) . . ?
O2 Co1 N8 91.51(12) . . ?
O1 C1 C15 125.9(3) . . ?
O1 C1 C2 119.1(3) . . ?
C15 C1 C2 115.0(3) . . ?
C11 C2 C3 116.3(3) . . ?
C11 C2 C1 122.3(3) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 F1 118.8(3) . . ?
C3 C4 C5 121.7(3) . . ?
F1 C4 C5 119.5(3) . . ?
C10 C5 N2 118.6(3) . . ?
C10 C5 C4 119.1(3) . . ?
N2 C5 C4 122.2(3) . . ?
N2 C6 C7 110.1(4) . . ?
N2 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 C6 110.2(4) . . ?
N3 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N3 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 C9 111.5(4) . . ?
N3 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N3 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C8 109.9(4) . . ?
N2 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 C11 119.7(3) . . ?
C5 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 N1 116.5(3) . . ?
C10 C11 C2 124.1(3) . . ?
N1 C11 C2 119.4(3) . . ?
N1 C12 C13 112.6(4) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 124.6(3) . . ?
N1 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C1 119.2(3) . . ?
C14 C15 C16 117.5(3) . . ?
C1 C15 C16 123.3(3) . . ?
O2 C16 O3 122.4(3) . . ?
O2 C16 C15 120.1(3) . . ?
O3 C16 C15 117.5(3) . . ?
O4 C17 C31 125.4(3) . . ?
O4 C17 C18 118.9(3) . . ?
C31 C17 C18 115.7(3) . . ?
C27 C18 C19 116.2(3) . . ?
C27 C18 C17 121.7(3) . . ?
C19 C18 C17 122.0(3) . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 F2 118.4(3) . . ?
C19 C20 C21 121.4(4) . . ?
F2 C20 C21 120.2(3) . . ?
C26 C21 N5 118.1(4) . . ?
C26 C21 C20 118.0(3) . . ?
N5 C21 C20 123.8(4) . . ?
N5 C22 C23 110.9(5) . . ?
N5 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N6 C23 C22 111.3(5) . . ?
N6 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N6 C24 C25 111.0(6) . . ?
N6 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
N6 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N5 C25 C24 109.2(6) . . ?
N5 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
N5 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C21 C26 C27 121.1(3) . . ?
C21 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 N4 117.2(3) . . ?
C26 C27 C18 123.6(3) . . ?
N4 C27 C18 119.2(3) . . ?
N4 C28 C29 110.8(4) . . ?
N4 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 124.5(4) . . ?
N4 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C30 C31 C17 118.8(3) . . ?
C30 C31 C32 116.4(4) . . ?
C17 C31 C32 124.7(3) . . ?
O6 C32 O5 123.1(4) . . ?
O6 C32 C31 117.9(4) . . ?
O5 C32 C31 119.0(4) . . ?
N8 C33 C34 122.2(5) . . ?
N8 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C35 C34 C33 119.2(6) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 118.5(5) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
N8 C37 C36 120.4(5) . . ?
N8 C37 C38 115.4(3) . . ?
C36 C37 C38 124.1(4) . . ?
N7 C38 C39 120.3(5) . . ?
N7 C38 C37 115.3(3) . . ?
C39 C38 C37 124.3(4) . . ?
C40 C39 C38 119.2(5) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 117.7(5) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
N7 C42 C41 123.1(5) . . ?
N7 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
O10 Cl1 O8 109.0(10) . . ?
O10 Cl1 O7 111.6(10) . . ?
O8 Cl1 O7 106.8(13) . . ?
O10 Cl1 O9 115.6(8) . . ?
O8 Cl1 O9 109.9(8) . . ?
O7 Cl1 O9 103.5(7) . . ?
C14 N1 C11 119.3(3) . . ?
C14 N1 C12 119.4(3) . . ?
C11 N1 C12 121.3(3) . . ?
C5 N2 C9 118.9(3) . . ?
C5 N2 C6 122.9(3) . . ?
C9 N2 C6 112.1(3) . . ?
C7 N3 C8 110.6(3) . . ?
C7 N3 H3A 109.5 . . ?
C8 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
C8 N3 H3B 109.5 . . ?
H3A N3 H3B 108.1 . . ?
C30 N4 C27 119.9(3) . . ?
C30 N4 C28 119.1(3) . . ?
C27 N4 C28 121.0(3) . . ?
C21 N5 C25 119.7(4) . . ?
C21 N5 C22 127.9(4) . . ?
C25 N5 C22 110.9(4) . . ?
C23 N6 C24 109.1(5) . . ?
C23 N6 H6 125.4 . . ?
C24 N6 H6 125.4 . . ?
C42 N7 C38 119.3(4) . . ?
C42 N7 Co1 124.9(3) . . ?
C38 N7 Co1 115.8(3) . . ?
C33 N8 C37 119.4(4) . . ?
C33 N8 Co1 125.3(3) . . ?
C37 N8 Co1 115.1(3) . . ?
C1 O1 Co1 120.9(2) . . ?
C16 O2 Co1 127.4(2) . . ?
C17 O4 Co1 117.9(2) . . ?
C32 O5 Co1 127.5(2) . . ?
H11A O11 H11B 111(3) . . ?
H12C O12 H12D 107(3) . . ?
H14A O14 H14B 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C11 -179.4(3) . . . . ?
C15 C1 C2 C11 0.2(5) . . . . ?
O1 C1 C2 C3 -0.3(5) . . . . ?
C15 C1 C2 C3 179.3(3) . . . . ?
C11 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 -180.0(3) . . . . ?
C2 C3 C4 F1 175.4(3) . . . . ?
C2 C3 C4 C5 -2.8(6) . . . . ?
C3 C4 C5 C10 4.4(6) . . . . ?
F1 C4 C5 C10 -173.8(3) . . . . ?
C3 C4 C5 N2 -178.4(4) . . . . ?
F1 C4 C5 N2 3.4(6) . . . . ?
N2 C6 C7 N3 -58.1(6) . . . . ?
N3 C8 C9 N2 54.6(6) . . . . ?
N2 C5 C10 C11 -179.4(3) . . . . ?
C4 C5 C10 C11 -2.1(5) . . . . ?
C5 C10 C11 N1 179.0(3) . . . . ?
C5 C10 C11 C2 -1.6(5) . . . . ?
C3 C2 C11 C10 3.1(5) . . . . ?
C1 C2 C11 C10 -177.8(3) . . . . ?
C3 C2 C11 N1 -177.5(3) . . . . ?
C1 C2 C11 N1 1.6(5) . . . . ?
N1 C14 C15 C1 2.1(5) . . . . ?
N1 C14 C15 C16 -179.5(3) . . . . ?
O1 C1 C15 C14 177.6(3) . . . . ?
C2 C1 C15 C14 -2.0(5) . . . . ?
O1 C1 C15 C16 -0.7(5) . . . . ?
C2 C1 C15 C16 179.7(3) . . . . ?
C14 C15 C16 O2 173.1(3) . . . . ?
C1 C15 C16 O2 -8.6(5) . . . . ?
C14 C15 C16 O3 -7.1(5) . . . . ?
C1 C15 C16 O3 171.2(3) . . . . ?
O4 C17 C18 C27 179.3(3) . . . . ?
C31 C17 C18 C27 -0.9(5) . . . . ?
O4 C17 C18 C19 -0.8(5) . . . . ?
C31 C17 C18 C19 179.0(3) . . . . ?
C27 C18 C19 C20 -1.7(5) . . . . ?
C17 C18 C19 C20 178.3(4) . . . . ?
C18 C19 C20 F2 -179.8(4) . . . . ?
C18 C19 C20 C21 -1.3(6) . . . . ?
C19 C20 C21 C26 3.5(7) . . . . ?
F2 C20 C21 C26 -178.0(4) . . . . ?
C19 C20 C21 N5 -174.4(4) . . . . ?
F2 C20 C21 N5 4.1(7) . . . . ?
N5 C22 C23 N6 56.7(7) . . . . ?
N6 C24 C25 N5 -59.1(8) . . . . ?
N5 C21 C26 C27 175.4(4) . . . . ?
C20 C21 C26 C27 -2.6(6) . . . . ?
C21 C26 C27 N4 179.5(4) . . . . ?
C21 C26 C27 C18 -0.5(6) . . . . ?
C19 C18 C27 C26 2.7(5) . . . . ?
C17 C18 C27 C26 -177.3(3) . . . . ?
C19 C18 C27 N4 -177.3(3) . . . . ?
C17 C18 C27 N4 2.7(5) . . . . ?
N4 C30 C31 C17 2.4(6) . . . . ?
N4 C30 C31 C32 179.2(4) . . . . ?
O4 C17 C31 C30 178.3(4) . . . . ?
C18 C17 C31 C30 -1.5(5) . . . . ?
O4 C17 C31 C32 1.7(6) . . . . ?
C18 C17 C31 C32 -178.1(4) . . . . ?
C30 C31 C32 O6 -16.1(6) . . . . ?
C17 C31 C32 O6 160.6(4) . . . . ?
C30 C31 C32 O5 165.8(4) . . . . ?
C17 C31 C32 O5 -17.5(6) . . . . ?
N8 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C34 C35 C36 C37 -1.5(8) . . . . ?
C35 C36 C37 N8 -0.9(7) . . . . ?
C35 C36 C37 C38 177.4(5) . . . . ?
N8 C37 C38 N7 -2.9(5) . . . . ?
C36 C37 C38 N7 178.6(4) . . . . ?
N8 C37 C38 C39 174.5(4) . . . . ?
C36 C37 C38 C39 -4.0(7) . . . . ?
N7 C38 C39 C40 1.2(7) . . . . ?
C37 C38 C39 C40 -176.0(4) . . . . ?
C38 C39 C40 C41 0.5(8) . . . . ?
C39 C40 C41 C42 -2.3(8) . . . . ?
C40 C41 C42 N7 2.4(7) . . . . ?
C15 C14 N1 C11 -0.2(5) . . . . ?
C15 C14 N1 C12 -178.2(3) . . . . ?
C10 C11 N1 C14 177.8(3) . . . . ?
C2 C11 N1 C14 -1.7(5) . . . . ?
C10 C11 N1 C12 -4.3(5) . . . . ?
C2 C11 N1 C12 176.2(3) . . . . ?
C13 C12 N1 C14 -102.0(4) . . . . ?
C13 C12 N1 C11 80.1(4) . . . . ?
C10 C5 N2 C9 5.9(6) . . . . ?
C4 C5 N2 C9 -171.3(4) . . . . ?
C10 C5 N2 C6 -144.4(4) . . . . ?
C4 C5 N2 C6 38.4(6) . . . . ?
C8 C9 N2 C5 149.6(4) . . . . ?
C8 C9 N2 C6 -57.0(6) . . . . ?
C7 C6 N2 C5 -148.8(4) . . . . ?
C7 C6 N2 C9 59.1(6) . . . . ?
C6 C7 N3 C8 56.3(6) . . . . ?
C9 C8 N3 C7 -55.2(6) . . . . ?
C31 C30 N4 C27 -0.6(6) . . . . ?
C31 C30 N4 C28 -178.9(4) . . . . ?
C26 C27 N4 C30 178.1(4) . . . . ?
C18 C27 N4 C30 -1.9(5) . . . . ?
C26 C27 N4 C28 -3.7(5) . . . . ?
C18 C27 N4 C28 176.3(3) . . . . ?
C29 C28 N4 C30 -101.0(5) . . . . ?
C29 C28 N4 C27 80.7(5) . . . . ?
C26 C21 N5 C25 5.2(8) . . . . ?
C20 C21 N5 C25 -176.9(5) . . . . ?
C26 C21 N5 C22 169.4(5) . . . . ?
C20 C21 N5 C22 -12.7(9) . . . . ?
C24 C25 N5 C21 -137.1(5) . . . . ?
C24 C25 N5 C22 56.2(8) . . . . ?
C23 C22 N5 C21 139.0(5) . . . . ?
C23 C22 N5 C25 -55.6(7) . . . . ?
C22 C23 N6 C24 -58.4(8) . . . . ?
C25 C24 N6 C23 59.9(8) . . . . ?
C41 C42 N7 C38 -0.7(6) . . . . ?
C41 C42 N7 Co1 -179.0(3) . . . . ?
C39 C38 N7 C42 -1.1(6) . . . . ?
C37 C38 N7 C42 176.4(4) . . . . ?
C39 C38 N7 Co1 177.3(3) . . . . ?
C37 C38 N7 Co1 -5.2(4) . . . . ?
O5 Co1 N7 C42 -82.2(3) . . . . ?
O4 Co1 N7 C42 5.2(3) . . . . ?
O2 Co1 N7 C42 94.5(3) . . . . ?
N8 Co1 N7 C42 -173.9(4) . . . . ?
O5 Co1 N7 C38 99.5(3) . . . . ?
O4 Co1 N7 C38 -173.1(3) . . . . ?
O2 Co1 N7 C38 -83.8(3) . . . . ?
N8 Co1 N7 C38 7.8(3) . . . . ?
C34 C33 N8 C37 -3.1(7) . . . . ?
C34 C33 N8 Co1 171.5(4) . . . . ?
C36 C37 N8 C33 3.2(6) . . . . ?
C38 C37 N8 C33 -175.3(4) . . . . ?
C36 C37 N8 Co1 -171.9(3) . . . . ?
C38 C37 N8 Co1 9.6(4) . . . . ?
O5 Co1 N8 C33 83.6(4) . . . . ?
O1 Co1 N8 C33 -10.1(4) . . . . ?
N7 Co1 N8 C33 175.9(4) . . . . ?
O2 Co1 N8 C33 -94.8(4) . . . . ?
O5 Co1 N8 C37 -101.7(3) . . . . ?
O1 Co1 N8 C37 164.6(3) . . . . ?
N7 Co1 N8 C37 -9.4(3) . . . . ?
O2 Co1 N8 C37 80.0(3) . . . . ?
C15 C1 O1 Co1 34.9(5) . . . . ?
C2 C1 O1 Co1 -145.5(2) . . . . ?
O5 Co1 O1 C1 133.0(3) . . . . ?
O4 Co1 O1 C1 46.0(3) . . . . ?
O2 Co1 O1 C1 -43.4(3) . . . . ?
N8 Co1 O1 C1 -134.3(3) . . . . ?
O3 C16 O2 Co1 161.0(3) . . . . ?
C15 C16 O2 Co1 -19.2(5) . . . . ?
O1 Co1 O2 C16 37.6(3) . . . . ?
O4 Co1 O2 C16 -51.9(3) . . . . ?
N7 Co1 O2 C16 -149.1(3) . . . . ?
N8 Co1 O2 C16 133.6(3) . . . . ?
C31 C17 O4 Co1 35.9(5) . . . . ?
C18 C17 O4 Co1 -144.4(3) . . . . ?
O5 Co1 O4 C17 -44.2(3) . . . . ?
O1 Co1 O4 C17 49.3(3) . . . . ?
N7 Co1 O4 C17 -136.6(3) . . . . ?
O2 Co1 O4 C17 133.7(3) . . . . ?
O6 C32 O5 Co1 172.5(4) . . . . ?
C31 C32 O5 Co1 -9.5(6) . . . . ?
O1 Co1 O5 C32 -56.2(4) . . . . ?
O4 Co1 O5 C32 33.0(4) . . . . ?
N7 Co1 O5 C32 130.2(4) . . . . ?
N8 Co1 O5 C32 -152.4(4) . . . . ?

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
O11 H11A O3 0.852(10) 2.01(2) 2.843(5) 165(7) 1_655
O14 H14A O13 0.853(10) 2.26(4) 2.965(17) 141(6) 2_666
O11 H11B N6 0.847(10) 2.14(4) 2.893(8) 149(7) 2_665
O14 H14B O13 0.859(10) 2.69(8) 3.20(2) 119(7) .
O12 H12C O5 0.855(10) 1.953(16) 2.802(5) 172(7) .
O12 H12D O11 0.856(10) 2.12(5) 2.826(7) 140(6) .
N3 H3A O9 0.90 2.12 3.008(10) 166.7 1_565
N3 H3B O3 0.90 1.82 2.712(4) 168.6 1_565
N6 H6 O11 0.86 2.48 2.893(8) 110.5 2_665

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 995247'
#######################################################################
#
#                 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_I

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H33 Cl Cu F N5 O11'
_chemical_formula_sum            'C28 H33 Cl Cu F N5 O11'
_chemical_formula_weight         733.58

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   10.598(3)
_cell_length_b                   10.710(3)
_cell_length_c                   15.085(4)
_cell_angle_alpha                80.410(4)
_cell_angle_beta                 86.353(4)
_cell_angle_gamma                69.459(3)
_cell_volume                     1580.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.18

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_T_max  0.8904
_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_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16211
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5620
_reflns_number_gt                5155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0900P)²+1.9973P] 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         5620
_refine_ls_number_parameters     452
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
C1 C 0.1662(3) 0.6172(3) 0.5541(2) 0.0397(7) Uani 1 1 d . . .
C2 C 0.2405(3) 0.6286(3) 0.6324(2) 0.0361(7) Uani 1 1 d . . .
C3 C 0.3783(3) 0.5521(3) 0.6530(2) 0.0334(7) Uani 1 1 d . . .
C4 C 0.4360(3) 0.5824(3) 0.7273(2) 0.0345(7) Uani 1 1 d . . .
C5 C 0.3580(3) 0.6853(3) 0.7764(2) 0.0350(7) Uani 1 1 d . . .
C6 C 0.1713(3) 0.7256(3) 0.6845(2) 0.0392(7) Uani 1 1 d . . .
H6 H 0.0816 0.7751 0.6704 0.047 Uiso 1 1 calc R . .
C7 C 0.5704(4) 0.5125(3) 0.7530(3) 0.0418(8) Uani 1 1 d . . .
H7 H 0.6245 0.4435 0.7227 0.050 Uiso 1 1 calc R . .
C8 C 0.6207(4) 0.5459(4) 0.8216(3) 0.0452(8) Uani 1 1 d . . .
C9 C 0.5466(4) 0.6482(3) 0.8728(2) 0.0414(8) Uani 1 1 d . . .
C10 C 0.4126(4) 0.7164(3) 0.8485(2) 0.0412(8) Uani 1 1 d . A .
C11 C 0.2274(9) 0.9144(9) 0.8471(6) 0.0594(15) Uani 0.497(5) 1 d P A 1
H11A H 0.2643 0.9653 0.8000 0.071 Uiso 0.497(5) 1 calc PR A 1
H11B H 0.1729 0.9764 0.8862 0.071 Uiso 0.497(5) 1 calc PR A 1
C12 C 0.1408(4) 0.8589(4) 0.8062(3) 0.0527(10) Uani 1 1 d . . .
H12 H 0.0692 0.9299 0.7701 0.063 Uiso 0.497(5) 1 calc PR A 1
H12A H 0.0463 0.8650 0.8068 0.063 Uiso 0.503(5) 1 d PR A 2
C13 C 0.0796(9) 0.7748(8) 0.8872(6) 0.0580(15) Uani 0.497(5) 1 d P A 1
H13A H 0.1519 0.7110 0.9239 0.087 Uiso 0.497(5) 1 calc PR A 1
H13B H 0.0319 0.7277 0.8620 0.087 Uiso 0.497(5) 1 calc PR A 1
H13C H 0.0189 0.8363 0.9233 0.087 Uiso 0.497(5) 1 calc PR A 1
C14 C 0.5838(5) 0.8133(4) 0.9583(3) 0.0557(10) Uani 1 1 d . . .
H14A H 0.5122 0.8365 1.0024 0.067 Uiso 1 1 calc R . .
H14B H 0.5567 0.8775 0.9035 0.067 Uiso 1 1 calc R . .
C15 C 0.7130(5) 0.8152(5) 0.9933(3) 0.0655(12) Uani 1 1 d . . .
H15A H 0.7825 0.7947 0.9475 0.079 Uiso 1 1 calc R . .
H15B H 0.6995 0.9050 1.0057 0.079 Uiso 1 1 calc R . .
C16 C 0.6503(5) 0.5764(4) 1.0215(3) 0.0590(11) Uani 1 1 d . . .
H16A H 0.6663 0.4867 1.0077 0.071 Uiso 1 1 calc R . .
H16B H 0.5784 0.5958 1.0658 0.071 Uiso 1 1 calc R . .
C17 C 0.7770(5) 0.5820(5) 1.0586(4) 0.0717(13) Uani 1 1 d . . .
H17A H 0.8010 0.5192 1.1143 0.086 Uiso 1 1 calc R . .
H17B H 0.8504 0.5547 1.0161 0.086 Uiso 1 1 calc R . .
C18 C 0.2338(4) 0.3323(5) 0.3836(3) 0.0556(10) Uani 1 1 d . . .
H18 H 0.1634 0.4070 0.3982 0.067 Uiso 1 1 calc R . .
C19 C 0.2148(5) 0.2672(6) 0.3166(3) 0.0701(14) Uani 1 1 d . . .
H19 H 0.1333 0.2980 0.2862 0.084 Uiso 1 1 calc R . .
C20 C 0.3177(5) 0.1569(6) 0.2958(3) 0.0677(13) Uani 1 1 d . . .
H20 H 0.3071 0.1123 0.2505 0.081 Uiso 1 1 calc R . .
C21 C 0.4384(5) 0.1112(5) 0.3422(3) 0.0578(11) Uani 1 1 d . . .
H21 H 0.5087 0.0350 0.3294 0.069 Uiso 1 1 calc R . .
C22 C 0.4517(4) 0.1818(4) 0.4083(2) 0.0436(8) Uani 1 1 d . . .
C23 C 0.5744(4) 0.1441(3) 0.4627(2) 0.0400(7) Uani 1 1 d . . .
C24 C 0.6893(5) 0.0319(4) 0.4563(3) 0.0547(10) Uani 1 1 d . . .
H24 H 0.6926 -0.0260 0.4160 0.066 Uiso 1 1 calc R . .
C25 C 0.7983(4) 0.0072(4) 0.5100(3) 0.0577(10) Uani 1 1 d . . .
H25 H 0.8758 -0.0673 0.5063 0.069 Uiso 1 1 calc R . .
C26 C 0.7912(4) 0.0941(4) 0.5692(3) 0.0508(9) Uani 1 1 d . . .
H26 H 0.8643 0.0799 0.6053 0.061 Uiso 1 1 calc R . .
C27 C 0.6744(4) 0.2022(4) 0.5744(3) 0.0442(8) Uani 1 1 d . . .
H27 H 0.6691 0.2593 0.6158 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.80011(10) 0.13375(11) 0.83244(7) 0.0578(3) Uani 1 1 d . . .
Cu1 Cu 0.38941(4) 0.37766(4) 0.52590(3) 0.03737(16) Uani 1 1 d D . .
F1 F 0.7516(3) 0.4826(3) 0.8438(2) 0.0718(8) Uani 1 1 d . . .
N1 N 0.2230(3) 0.7537(3) 0.7529(2) 0.0402(6) Uani 1 1 d . A .
N2 N 0.6116(4) 0.6751(3) 0.9405(2) 0.0517(8) Uani 1 1 d . . .
N3 N 0.7584(4) 0.7176(4) 1.0754(3) 0.0671(10) Uani 1 1 d . . .
N4 N 0.3497(3) 0.2918(3) 0.4281(2) 0.0430(7) Uani 1 1 d . . .
N5 N 0.5674(3) 0.2284(3) 0.52166(19) 0.0372(6) Uani 1 1 d . . .
O1 O 0.4547(2) 0.4603(2) 0.60919(17) 0.0419(6) Uani 1 1 d . . .
O2 O 0.2263(3) 0.5292(3) 0.50384(19) 0.0508(6) Uani 1 1 d . . .
O3 O 0.0508(3) 0.6978(3) 0.5395(2) 0.0575(7) Uani 1 1 d . . .
O4 O 0.3361(3) 0.8126(3) 0.8981(2) 0.0606(8) Uani 1 1 d . . .
O5 O 0.6711(4) 0.2054(6) 0.8609(4) 0.131(2) Uani 1 1 d . . .
O6 O 0.8362(5) 0.2172(4) 0.7583(3) 0.0960(12) Uani 1 1 d . . .
O7 O 0.8101(6) 0.0120(5) 0.8018(4) 0.1165(17) Uani 1 1 d . . .
O8 O 0.8941(5) 0.1005(5) 0.9010(3) 0.1074(15) Uani 1 1 d . . .
O9 O 0.3082(3) 0.2479(3) 0.63304(19) 0.0578(7) Uani 1 1 d D . .
O10 O 0.5712(4) 0.8393(5) 0.2041(3) 0.0916(12) Uani 1 1 d D . .
O11 O 0.0340(5) 0.3058(8) 0.6332(4) 0.145(3) Uani 1 1 d D . .
C28 C 0.8846(6) 0.7186(7) 1.1094(6) 0.105(2) Uani 1 1 d . . .
H28A H 0.9518 0.7038 1.0628 0.157 Uiso 1 1 calc R . .
H28B H 0.9147 0.6483 1.1599 0.157 Uiso 1 1 calc R . .
H28C H 0.8698 0.8043 1.1276 0.157 Uiso 1 1 calc R . .
C13A C 0.1583(9) 0.9958(8) 0.7536(6) 0.0580(15) Uani 0.503(5) 1 d P A 2
H13D H 0.1040 1.0708 0.7822 0.087 Uiso 0.503(5) 1 calc PR A 2
H13E H 0.1302 1.0100 0.6923 0.087 Uiso 0.503(5) 1 calc PR A 2
H13F H 0.2512 0.9883 0.7548 0.087 Uiso 0.503(5) 1 calc PR A 2
C11A C 0.1902(9) 0.8303(9) 0.8959(6) 0.0594(15) Uani 0.503(5) 1 d P A 2
H11C H 0.1770 0.7486 0.9264 0.071 Uiso 0.503(5) 1 calc PR A 2
H11D H 0.1388 0.9035 0.9280 0.071 Uiso 0.503(5) 1 calc PR A 2
H9A H 0.334(4) 0.246(6) 0.6855(12) 0.089 Uiso 1 1 d D . .
H9B H 0.2227(11) 0.273(5) 0.633(3) 0.089 Uiso 1 1 d D . .
H10A H 0.4863(13) 0.856(5) 0.208(4) 0.089 Uiso 1 1 d D . .
H10B H 0.607(4) 0.7528(15) 0.205(5) 0.089 Uiso 1 1 d D . .
H11E H 0.059(6) 0.2192(13) 0.640(5) 0.089 Uiso 1 1 d D . .
H11F H -0.031(4) 0.335(5) 0.596(3) 0.089 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.232(4) . ?
C1 O2 1.275(4) . ?
C1 C2 1.505(5) . ?
C2 C6 1.378(5) . ?
C2 C3 1.425(5) . ?
C3 O1 1.284(4) . ?
C3 C4 1.444(5) . ?
C4 C7 1.402(5) . ?
C4 C5 1.414(4) . ?
C5 N1 1.397(4) . ?
C5 C10 1.403(5) . ?
C6 N1 1.321(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(5) . ?
C7 H7 0.9300 . ?
C8 F1 1.349(4) . ?
C8 C9 1.419(5) . ?
C9 N2 1.388(5) . ?
C9 C10 1.390(5) . ?
C10 O4 1.368(4) . ?
C11 O4 1.435(10) . ?
C11 C12 1.467(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C11A 1.427(10) . ?
C12 N1 1.483(4) . ?
C12 C13A 1.613(10) . ?
C12 C13 1.633(9) . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C13 H12A 1.3973 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N2 1.471(5) . ?
C14 C15 1.507(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.466(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.451(5) . ?
C16 C17 1.511(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N3 1.459(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N4 1.334(5) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(5) . ?
C21 H21 0.9300 . ?
C22 N4 1.352(5) . ?
C22 C23 1.477(6) . ?
C23 N5 1.351(4) . ?
C23 C24 1.390(5) . ?
C24 C25 1.376(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9300 . ?
C27 N5 1.348(5) . ?
C27 H27 0.9300 . ?
Cl1 O5 1.393(5) . ?
Cl1 O8 1.395(4) . ?
Cl1 O7 1.423(5) . ?
Cl1 O6 1.431(4) . ?
Cu1 O2 1.912(3) . ?
Cu1 O1 1.937(2) . ?
Cu1 N4 2.001(3) . ?
Cu1 N5 2.005(3) . ?
Cu1 O9 2.280(3) . ?
N3 C28 1.466(6) . ?
O4 C11A 1.493(10) . ?
O9 H9A 0.849(10) . ?
O9 H9B 0.851(10) . ?
O10 H10A 0.854(10) . ?
O10 H10B 0.866(10) . ?
O11 H11E 0.860(10) . ?
O11 H11F 0.851(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?

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
O3 C1 O2 122.9(3) . . ?
O3 C1 C2 117.9(3) . . ?
O2 C1 C2 119.1(3) . . ?
C6 C2 C3 118.3(3) . . ?
C6 C2 C1 116.9(3) . . ?
C3 C2 C1 124.7(3) . . ?
O1 C3 C2 124.7(3) . . ?
O1 C3 C4 118.0(3) . . ?
C2 C3 C4 117.3(3) . . ?
C7 C4 C5 117.7(3) . . ?
C7 C4 C3 121.6(3) . . ?
C5 C4 C3 120.7(3) . . ?
N1 C5 C10 120.2(3) . . ?
N1 C5 C4 118.4(3) . . ?
C10 C5 C4 121.4(3) . . ?
N1 C6 C2 124.9(3) . . ?
N1 C6 H6 117.6 . . ?
C2 C6 H6 117.6 . . ?
C8 C7 C4 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C4 C7 H7 120.2 . . ?
C7 C8 F1 119.6(3) . . ?
C7 C8 C9 124.7(3) . . ?
F1 C8 C9 115.7(3) . . ?
N2 C9 C10 125.1(3) . . ?
N2 C9 C8 119.0(3) . . ?
C10 C9 C8 115.9(3) . . ?
O4 C10 C9 117.8(3) . . ?
O4 C10 C5 121.5(3) . . ?
C9 C10 C5 120.7(3) . . ?
O4 C11 C12 113.2(6) . . ?
O4 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
O4 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C11A C12 C11 50.1(5) . . ?
C11A C12 N1 110.8(4) . . ?
C11 C12 N1 110.3(4) . . ?
C11A C12 C13A 110.8(6) . . ?
C11 C12 C13A 62.4(5) . . ?
N1 C12 C13A 104.0(4) . . ?
C11A C12 C13 58.7(5) . . ?
C11 C12 C13 107.7(6) . . ?
N1 C12 C13 103.3(4) . . ?
C13A C12 C13 152.7(5) . . ?
C11A C12 H12 137.5 . . ?
C11 C12 H12 111.7 . . ?
N1 C12 H12 111.7 . . ?
C13A C12 H12 56.8 . . ?
C13 C12 H12 111.7 . . ?
C11A C12 H12A 110.2 . . ?
C11 C12 H12A 139.5 . . ?
N1 C12 H12A 109.9 . . ?
C13A C12 H12A 110.9 . . ?
C13 C12 H12A 58.4 . . ?
H12 C12 H12A 55.1 . . ?
C12 C13 H12A 36.7 . . ?
C12 C13 H13A 109.5 . . ?
H12A C13 H13A 145.2 . . ?
C12 C13 H13B 109.5 . . ?
H12A C13 H13B 84.4 . . ?
C12 C13 H13C 109.5 . . ?
H12A C13 H13C 94.5 . . ?
N2 C14 C15 106.3(4) . . ?
N2 C14 H14A 110.5 . . ?
C15 C14 H14A 110.5 . . ?
N2 C14 H14B 110.5 . . ?
C15 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
N3 C15 C14 112.1(4) . . ?
N3 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N2 C16 C17 109.0(4) . . ?
N2 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C16 111.2(4) . . ?
N3 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N3 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N4 C18 C19 122.3(4) . . ?
N4 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 118.4(4) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N4 C22 C21 121.3(4) . . ?
N4 C22 C23 114.8(3) . . ?
C21 C22 C23 124.0(4) . . ?
N5 C23 C24 121.0(4) . . ?
N5 C23 C22 114.4(3) . . ?
C24 C23 C22 124.6(3) . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N5 C27 C26 122.3(3) . . ?
N5 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
O5 Cl1 O8 111.4(4) . . ?
O5 Cl1 O7 113.8(4) . . ?
O8 Cl1 O7 107.5(3) . . ?
O5 Cl1 O6 108.0(3) . . ?
O8 Cl1 O6 109.1(3) . . ?
O7 Cl1 O6 106.9(3) . . ?
O2 Cu1 O1 92.84(11) . . ?
O2 Cu1 N4 91.97(12) . . ?
O1 Cu1 N4 170.49(11) . . ?
O2 Cu1 N5 168.07(12) . . ?
O1 Cu1 N5 92.79(11) . . ?
N4 Cu1 N5 81.03(12) . . ?
O2 Cu1 O9 97.88(12) . . ?
O1 Cu1 O9 95.85(11) . . ?
N4 Cu1 O9 91.61(12) . . ?
N5 Cu1 O9 91.99(12) . . ?
C6 N1 C5 120.5(3) . . ?
C6 N1 C12 121.4(3) . . ?
C5 N1 C12 118.1(3) . . ?
C9 N2 C16 118.8(3) . . ?
C9 N2 C14 122.0(3) . . ?
C16 N2 C14 112.0(3) . . ?
C17 N3 C28 109.2(4) . . ?
C17 N3 C15 110.1(4) . . ?
C28 N3 C15 112.2(5) . . ?
C18 N4 C22 119.2(3) . . ?
C18 N4 Cu1 126.0(3) . . ?
C22 N4 Cu1 114.8(2) . . ?
C27 N5 C23 118.8(3) . . ?
C27 N5 Cu1 126.2(2) . . ?
C23 N5 Cu1 114.9(2) . . ?
C3 O1 Cu1 124.1(2) . . ?
C1 O2 Cu1 128.8(2) . . ?
C10 O4 C11 112.3(4) . . ?
C10 O4 C11A 111.7(4) . . ?
C11 O4 C11A 49.4(5) . . ?
Cu1 O9 H9A 112(3) . . ?
Cu1 O9 H9B 112(3) . . ?
H9A O9 H9B 109(2) . . ?
H10A O10 H10B 105(2) . . ?
H11E O11 H11F 106(2) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C13A H13D 109.5 . . ?
C12 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12 C11A O4 112.1(6) . . ?
C12 C11A H11C 109.2 . . ?
O4 C11A H11C 109.2 . . ?
C12 C11A H11D 109.2 . . ?
O4 C11A H11D 109.2 . . ?
H11C C11A H11D 107.9 . . ?

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
O3 C1 C2 C6 2.5(5) . . . . ?
O2 C1 C2 C6 179.8(3) . . . . ?
O3 C1 C2 C3 -173.7(3) . . . . ?
O2 C1 C2 C3 3.6(5) . . . . ?
C6 C2 C3 O1 -178.9(3) . . . . ?
C1 C2 C3 O1 -2.8(5) . . . . ?
C6 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
O1 C3 C4 C7 -1.5(5) . . . . ?
C2 C3 C4 C7 179.8(3) . . . . ?
O1 C3 C4 C5 178.1(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C7 C4 C5 N1 -178.5(3) . . . . ?
C3 C4 C5 N1 2.0(5) . . . . ?
C7 C4 C5 C10 -0.2(5) . . . . ?
C3 C4 C5 C10 -179.8(3) . . . . ?
C3 C2 C6 N1 -0.2(5) . . . . ?
C1 C2 C6 N1 -176.6(3) . . . . ?
C5 C4 C7 C8 -0.8(5) . . . . ?
C3 C4 C7 C8 178.8(3) . . . . ?
C4 C7 C8 F1 -177.1(3) . . . . ?
C4 C7 C8 C9 0.8(6) . . . . ?
C7 C8 C9 N2 -178.3(4) . . . . ?
F1 C8 C9 N2 -0.3(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
F1 C8 C9 C10 178.2(3) . . . . ?
N2 C9 C10 O4 -3.9(5) . . . . ?
C8 C9 C10 O4 177.8(3) . . . . ?
N2 C9 C10 C5 177.2(3) . . . . ?
C8 C9 C10 C5 -1.2(5) . . . . ?
N1 C5 C10 O4 0.6(5) . . . . ?
C4 C5 C10 O4 -177.7(3) . . . . ?
N1 C5 C10 C9 179.4(3) . . . . ?
C4 C5 C10 C9 1.2(5) . . . . ?
O4 C11 C12 C11A 47.4(6) . . . . ?
O4 C11 C12 N1 -53.1(7) . . . . ?
O4 C11 C12 C13A -148.7(7) . . . . ?
O4 C11 C12 C13 59.0(7) . . . . ?
N2 C14 C15 N3 -59.2(5) . . . . ?
N2 C16 C17 N3 56.4(6) . . . . ?
N4 C18 C19 C20 0.6(7) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C20 C21 C22 N4 0.7(6) . . . . ?
C20 C21 C22 C23 179.9(4) . . . . ?
N4 C22 C23 N5 -2.3(4) . . . . ?
C21 C22 C23 N5 178.4(3) . . . . ?
N4 C22 C23 C24 177.4(3) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
N5 C23 C24 C25 -0.8(6) . . . . ?
C22 C23 C24 C25 179.5(4) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 1.1(6) . . . . ?
C25 C26 C27 N5 -1.8(6) . . . . ?
C2 C6 N1 C5 1.5(5) . . . . ?
C2 C6 N1 C12 -179.3(3) . . . . ?
C10 C5 N1 C6 179.4(3) . . . . ?
C4 C5 N1 C6 -2.4(5) . . . . ?
C10 C5 N1 C12 0.1(5) . . . . ?
C4 C5 N1 C12 178.4(3) . . . . ?
C11A C12 N1 C6 152.5(5) . . . . ?
C11 C12 N1 C6 -153.8(5) . . . . ?
C13A C12 N1 C6 -88.4(5) . . . . ?
C13 C12 N1 C6 91.3(5) . . . . ?
C11A C12 N1 C5 -28.3(6) . . . . ?
C11 C12 N1 C5 25.5(6) . . . . ?
C13A C12 N1 C5 90.8(5) . . . . ?
C13 C12 N1 C5 -89.5(5) . . . . ?
C10 C9 N2 C16 111.0(5) . . . . ?
C8 C9 N2 C16 -70.7(5) . . . . ?
C10 C9 N2 C14 -36.8(6) . . . . ?
C8 C9 N2 C14 141.6(4) . . . . ?
C17 C16 N2 C9 148.6(4) . . . . ?
C17 C16 N2 C14 -60.5(5) . . . . ?
C15 C14 N2 C9 -149.2(4) . . . . ?
C15 C14 N2 C16 61.1(5) . . . . ?
C16 C17 N3 C28 -178.7(5) . . . . ?
C16 C17 N3 C15 -55.2(6) . . . . ?
C14 C15 N3 C17 57.8(5) . . . . ?
C14 C15 N3 C28 179.6(4) . . . . ?
C19 C18 N4 C22 -1.2(6) . . . . ?
C19 C18 N4 Cu1 179.8(3) . . . . ?
C21 C22 N4 C18 0.5(5) . . . . ?
C23 C22 N4 C18 -178.8(3) . . . . ?
C21 C22 N4 Cu1 179.6(3) . . . . ?
C23 C22 N4 Cu1 0.3(4) . . . . ?
O2 Cu1 N4 C18 -9.6(3) . . . . ?
N5 Cu1 N4 C18 -179.8(3) . . . . ?
O9 Cu1 N4 C18 88.4(3) . . . . ?
O2 Cu1 N4 C22 171.4(3) . . . . ?
N5 Cu1 N4 C22 1.1(2) . . . . ?
O9 Cu1 N4 C22 -90.7(3) . . . . ?
C26 C27 N5 C23 1.1(5) . . . . ?
C26 C27 N5 Cu1 177.4(3) . . . . ?
C24 C23 N5 C27 0.2(5) . . . . ?
C22 C23 N5 C27 179.9(3) . . . . ?
C24 C23 N5 Cu1 -176.5(3) . . . . ?
C22 C23 N5 Cu1 3.2(4) . . . . ?
O2 Cu1 N5 C27 126.5(5) . . . . ?
O1 Cu1 N5 C27 8.5(3) . . . . ?
N4 Cu1 N5 C27 -178.8(3) . . . . ?
O9 Cu1 N5 C27 -87.5(3) . . . . ?
O2 Cu1 N5 C23 -57.1(6) . . . . ?
O1 Cu1 N5 C23 -175.1(2) . . . . ?
N4 Cu1 N5 C23 -2.4(2) . . . . ?
O9 Cu1 N5 C23 88.9(2) . . . . ?
C2 C3 O1 Cu1 -15.3(5) . . . . ?
C4 C3 O1 Cu1 166.0(2) . . . . ?
O2 Cu1 O1 C3 24.0(3) . . . . ?
N5 Cu1 O1 C3 -166.5(3) . . . . ?
O9 Cu1 O1 C3 -74.2(3) . . . . ?
O3 C1 O2 Cu1 -168.0(3) . . . . ?
C2 C1 O2 Cu1 14.9(5) . . . . ?
O1 Cu1 O2 C1 -24.7(3) . . . . ?
N4 Cu1 O2 C1 163.5(3) . . . . ?
N5 Cu1 O2 C1 -142.8(5) . . . . ?
O9 Cu1 O2 C1 71.6(3) . . . . ?
C9 C10 O4 C11 153.4(5) . . . . ?
C5 C10 O4 C11 -27.7(6) . . . . ?
C9 C10 O4 C11A -153.1(5) . . . . ?
C5 C10 O4 C11A 25.8(6) . . . . ?
C12 C11 O4 C10 54.9(7) . . . . ?
C12 C11 O4 C11A -45.3(6) . . . . ?
C11 C12 C11A O4 -44.6(6) . . . . ?
N1 C12 C11A O4 55.0(7) . . . . ?
C13A C12 C11A O4 -59.9(7) . . . . ?
C13 C12 C11A O4 148.3(8) . . . . ?
C10 O4 C11A C12 -54.8(7) . . . . ?
C11 O4 C11A C12 46.5(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
O9 H9A O10 0.849(10) 1.92(3) 2.708(5) 154(5) 2_666
O9 H9B O11 0.851(10) 1.905(13) 2.751(6) 172(5) .
O10 H10A O5 0.854(10) 2.35(4) 3.021(7) 136(5) 2_666
O11 H11F O3 0.851(10) 2.17(4) 2.820(6) 133(5) 2_566
O11 H11F O2 0.851(10) 2.495(14) 3.330(5) 167(4) 2_566

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 995248'
#######################################################################
#
#                 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_I

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 Cl2 Co F2 N8 O24'
_chemical_formula_sum            'C48 H48 Cl2 Co F2 N8 O24'
_chemical_formula_weight         1288.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '
_space_group_name_Hall           '-C 2yc'

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                   20.360(11)
_cell_length_b                   32.323(16)
_cell_length_c                   10.184(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.733(6)
_cell_angle_gamma                90.00
_cell_volume                     6309(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5471
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      26.74

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8973
_exptl_absorpt_correction_T_max  0.9285
_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_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26289
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5448
_reflns_number_gt                3676
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.1199P)²+48.5537P] 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     SHELXL
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5448
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.3029
_refine_ls_wR_factor_gt          0.2574
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.10165(3) 0.7500 0.0422(4) Uani 1 2 d S . .
C1 C 0.6071(3) 0.13990(19) 0.6482(7) 0.0451(15) Uani 1 1 d . . .
C2 C 0.5620(3) 0.17797(17) 0.6137(6) 0.0399(13) Uani 1 1 d . . .
C3 C 0.5941(3) 0.21536(19) 0.6085(7) 0.0460(15) Uani 1 1 d . . .
H3 H 0.6421 0.2155 0.6277 0.055 Uiso 1 1 calc R . .
C4 C 0.4884(3) 0.17693(18) 0.5821(7) 0.0424(14) Uani 1 1 d . . .
C5 C 0.4511(3) 0.21537(18) 0.5343(7) 0.0451(15) Uani 1 1 d . . .
C6 C 0.4869(3) 0.25203(19) 0.5363(8) 0.0510(17) Uani 1 1 d . . .
C7 C 0.4512(4) 0.2902(2) 0.4985(11) 0.072(3) Uani 1 1 d . A .
C8 C 0.3779(4) 0.2910(2) 0.4511(11) 0.077(3) Uani 1 1 d . . .
C9 C 0.3435(3) 0.2526(2) 0.4410(9) 0.063(2) Uani 1 1 d . . .
C10 C 0.3773(3) 0.2162(2) 0.4841(8) 0.0511(17) Uani 1 1 d . . .
H10 H 0.3521 0.1920 0.4807 0.061 Uiso 1 1 calc R . .
C13 C 0.5968(4) 0.2908(2) 0.5792(9) 0.0581(19) Uani 1 1 d . . .
H13B H 0.6414 0.2854 0.5654 0.070 Uiso 0.485(9) 1 calc PR A 1
H13A H 0.6442 0.2880 0.6460 0.070 Uiso 0.515(9) 1 d PR A 2
C15 C 0.2754(4) 0.3341(3) 0.4377(14) 0.099(4) Uani 1 1 d . . .
H15B H 0.2741 0.3189 0.5189 0.119 Uiso 1 1 calc R . .
H15A H 0.2396 0.3232 0.3559 0.119 Uiso 1 1 calc R . .
C16 C 0.2632(5) 0.3807(3) 0.4547(12) 0.087(3) Uani 1 1 d . . .
H16A H 0.2185 0.3847 0.4675 0.105 Uiso 1 1 calc R . .
H16B H 0.2995 0.3915 0.5360 0.105 Uiso 1 1 calc R . .
C17 C 0.3469(5) 0.3510(3) 0.2969(12) 0.087(3) Uani 1 1 d . . .
H17A H 0.3122 0.3391 0.2153 0.105 Uiso 1 1 calc R . .
H17B H 0.3925 0.3472 0.2880 0.105 Uiso 1 1 calc R . .
C18 C 0.3324(4) 0.3967(2) 0.3056(12) 0.084(3) Uani 1 1 d . . .
H18A H 0.3692 0.4090 0.3830 0.101 Uiso 1 1 calc R . .
H18B H 0.3320 0.4103 0.2205 0.101 Uiso 1 1 calc R . .
C19 C 0.2474(5) 0.4482(2) 0.3311(12) 0.089(3) Uani 1 1 d . . .
H19A H 0.2693 0.4584 0.4243 0.133 Uiso 1 1 calc R . .
H19B H 0.1978 0.4518 0.3041 0.133 Uiso 1 1 calc R . .
H19C H 0.2646 0.4634 0.2683 0.133 Uiso 1 1 calc R . .
C20 C 0.4056(3) 0.0515(2) 0.4941(7) 0.0494(16) Uani 1 1 d . . .
H20 H 0.3908 0.0769 0.4515 0.059 Uiso 1 1 calc R . .
C21 C 0.3771(4) 0.0157(2) 0.4232(8) 0.0609(19) Uani 1 1 d . . .
H21 H 0.3434 0.0177 0.3350 0.073 Uiso 1 1 calc R . .
C22 C 0.3972(4) -0.0225(2) 0.4798(8) 0.0583(19) Uani 1 1 d . . .
H22 H 0.3780 -0.0464 0.4313 0.070 Uiso 1 1 calc R . .
C23 C 0.4485(3) -0.02446(19) 0.6159(7) 0.0459(15) Uani 1 1 d . . .
C24 C 0.4746(3) 0.01346(17) 0.6809(6) 0.0362(13) Uani 1 1 d . . .
C25 C 0.4754(4) -0.06207(19) 0.6851(8) 0.0607(19) Uani 1 1 d . . .
H25 H 0.4593 -0.0871 0.6411 0.073 Uiso 1 1 calc R . .
C12A C 0.5619(7) 0.3254(4) 0.6306(17) 0.062(3) Uani 0.515(9) 1 d P A 2
H12B H 0.5867 0.3514 0.6371 0.074 Uiso 0.515(9) 1 calc PR A 2
H12A H 0.5575 0.3189 0.7203 0.074 Uiso 0.515(9) 1 calc PR A 2
C14A C 0.6103(10) 0.3082(6) 0.726(2) 0.077(3) Uani 0.485(9) 1 d P A 1
H14B H 0.5667 0.3120 0.7409 0.116 Uiso 0.485(9) 1 calc PR A 1
H14A H 0.6339 0.3343 0.7344 0.116 Uiso 0.485(9) 1 calc PR A 1
H14C H 0.6388 0.2892 0.7936 0.116 Uiso 0.485(9) 1 calc PR A 1
C12B C 0.5517(8) 0.3186(4) 0.4621(19) 0.062(3) Uani 0.485(9) 1 d P A 1
H12D H 0.5392 0.3048 0.3724 0.074 Uiso 0.485(9) 1 calc PR A 1
H12C H 0.5754 0.3443 0.4578 0.074 Uiso 0.485(9) 1 calc PR A 1
C14B C 0.6011(9) 0.2975(5) 0.4395(19) 0.077(3) Uani 0.515(9) 1 d P A 2
H14D H 0.6117 0.2718 0.4037 0.116 Uiso 0.515(9) 1 calc PR A 2
H14E H 0.6372 0.3173 0.4453 0.116 Uiso 0.515(9) 1 calc PR A 2
H14F H 0.5572 0.3079 0.3783 0.116 Uiso 0.515(9) 1 calc PR A 2
Cl1 Cl 0.2301(3) 0.08814(19) 0.1491(6) 0.166(2) Uani 1 1 d . . .
F1 F 0.2724(2) 0.25220(15) 0.3809(6) 0.0861(17) Uani 1 1 d . . .
N1 N 0.5599(3) 0.25119(15) 0.5775(6) 0.0504(14) Uani 1 1 d . A .
N2 N 0.3447(3) 0.3299(2) 0.4226(10) 0.088(3) Uani 1 1 d . . .
N3 N 0.2642(3) 0.40283(19) 0.3257(9) 0.072(2) Uani 1 1 d . . .
N4 N 0.4530(2) 0.05083(14) 0.6199(5) 0.0412(12) Uani 1 1 d . . .
O1 O 0.6656(3) 0.14248(17) 0.6310(7) 0.0813(19) Uani 1 1 d . . .
O2 O 0.5875(2) 0.10700(12) 0.6912(5) 0.0473(11) Uani 1 1 d . . .
O3 O 0.4542(2) 0.14479(12) 0.5921(5) 0.0486(11) Uani 1 1 d . . .
O4 O 0.4859(3) 0.32626(15) 0.5058(10) 0.108(3) Uani 1 1 d . . .
O5 O 0.2098(10) 0.0591(7) 0.225(2) 0.288(10) Uani 1 1 d . . .
O6 O 0.1831(11) 0.1091(7) 0.073(3) 0.369(15) Uani 1 1 d . . .
O7 O 0.2701(15) 0.0675(8) 0.094(3) 0.387(17) Uani 1 1 d . . .
O8 O 0.2738(15) 0.1184(9) 0.2525(19) 0.362(17) Uani 1 1 d . . .
O9 O 0.6707(15) 0.1807(4) 0.386(2) 0.324(14) Uani 1 1 d . . .
O10 O 0.7381(17) 0.2700(7) 0.457(4) 0.367(15) Uani 1 1 d . . .
O11 O 0.5000 0.4143(15) 0.2500 0.50(4) Uani 1 2 d S . .
O12 O 0.5000 0.2092(17) 0.2500 0.44(3) Uani 1 2 d S . .
O13 O 0.493(2) 0.543(3) 0.012(12) 1.36(17) Uani 1 1 d . . .
H3A H 0.219(6) 0.386(4) 0.251(13) 0.13(4) 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 O2 2.069(4) . ?
Co1 O2 2.069(4) 2_656 ?
Co1 O3 2.095(4) 2_656 ?
Co1 O3 2.095(4) . ?
Co1 N4 2.124(5) . ?
Co1 N4 2.124(5) 2_656 ?
C1 O2 1.265(7) . ?
C1 O1 1.265(8) . ?
C1 C2 1.504(8) . ?
C2 C3 1.384(8) . ?
C2 C4 1.422(8) . ?
C3 N1 1.333(8) . ?
C3 H3 0.9300 . ?
C4 O3 1.274(7) . ?
C4 C5 1.452(8) . ?
C5 C6 1.388(8) . ?
C5 C10 1.414(8) . ?
C6 N1 1.403(8) . ?
C6 C7 1.419(9) . ?
C7 O4 1.351(8) . ?
C7 C8 1.404(10) . ?
C8 C9 1.412(11) . ?
C8 N2 1.413(9) . ?
C9 C10 1.358(9) . ?
C9 F1 1.368(8) . ?
C10 H10 0.9300 . ?
C13 C14B 1.471(19) . ?
C13 N1 1.480(8) . ?
C13 C12A 1.510(17) . ?
C13 C12B 1.527(16) . ?
C13 C14A 1.53(2) . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C15 N2 1.475(10) . ?
C15 C16 1.544(13) . ?
C15 H15B 0.9700 . ?
C15 H15A 0.9700 . ?
C16 N3 1.503(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.463(12) . ?
C17 C18 1.516(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N3 1.485(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N3 1.512(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.319(8) . ?
C20 C21 1.382(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.428(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.409(8) . ?
C23 C25 1.419(9) . ?
C24 N4 1.362(7) . ?
C24 C24 1.438(12) 2_656 ?
C25 C25 1.362(15) 2_656 ?
C25 H25 0.9300 . ?
C12A O4 1.639(16) . ?
C12A H12B 0.9700 . ?
C12A H12A 0.9700 . ?
C14A H13A 1.3924 . ?
C14A H14B 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14C 0.9600 . ?
C12B O4 1.567(18) . ?
C12B H12D 0.9700 . ?
C12B H12C 0.9700 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
Cl1 O6 1.216(14) . ?
Cl1 O7 1.318(16) . ?
Cl1 O5 1.364(16) . ?
Cl1 O8 1.49(2) . ?
N3 H3A 1.12(12) . ?
O10 O10 1.54(4) 7_656 ?

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
O2 Co1 O2 170.4(2) . 2_656 ?
O2 Co1 O3 87.85(17) . 2_656 ?
O2 Co1 O3 85.77(17) 2_656 2_656 ?
O2 Co1 O3 85.77(17) . . ?
O2 Co1 O3 87.85(17) 2_656 . ?
O3 Co1 O3 96.5(2) 2_656 . ?
O2 Co1 N4 97.75(18) . . ?
O2 Co1 N4 89.68(18) 2_656 . ?
O3 Co1 N4 169.60(19) 2_656 . ?
O3 Co1 N4 92.63(19) . . ?
O2 Co1 N4 89.68(18) . 2_656 ?
O2 Co1 N4 97.75(18) 2_656 2_656 ?
O3 Co1 N4 92.63(18) 2_656 2_656 ?
O3 Co1 N4 169.60(19) . 2_656 ?
N4 Co1 N4 78.7(3) . 2_656 ?
O2 C1 O1 121.7(6) . . ?
O2 C1 C2 122.0(5) . . ?
O1 C1 C2 116.3(5) . . ?
C3 C2 C4 119.2(5) . . ?
C3 C2 C1 117.7(5) . . ?
C4 C2 C1 123.1(5) . . ?
N1 C3 C2 123.6(6) . . ?
N1 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
O3 C4 C2 124.3(5) . . ?
O3 C4 C5 119.1(5) . . ?
C2 C4 C5 116.6(5) . . ?
C6 C5 C10 118.5(5) . . ?
C6 C5 C4 120.9(5) . . ?
C10 C5 C4 120.6(5) . . ?
C5 C6 N1 119.1(5) . . ?
C5 C6 C7 121.4(6) . . ?
N1 C6 C7 119.5(6) . . ?
O4 C7 C8 118.6(6) . . ?
O4 C7 C6 121.6(6) . . ?
C8 C7 C6 119.7(6) . . ?
C7 C8 C9 117.0(6) . . ?
C7 C8 N2 117.8(7) . . ?
C9 C8 N2 125.2(6) . . ?
C10 C9 F1 118.8(6) . . ?
C10 C9 C8 123.4(6) . . ?
F1 C9 C8 117.7(6) . . ?
C9 C10 C5 119.7(6) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
C14B C13 N1 108.2(9) . . ?
C14B C13 C12A 114.5(10) . . ?
N1 C13 C12A 110.4(7) . . ?
C14B C13 C12B 51.3(9) . . ?
N1 C13 C12B 109.3(7) . . ?
C12A C13 C12B 66.8(9) . . ?
C14B C13 C14A 147.0(11) . . ?
N1 C13 C14A 104.7(9) . . ?
C12A C13 C14A 48.7(9) . . ?
C12B C13 C14A 114.1(11) . . ?
C14B C13 H13B 61.8 . . ?
N1 C13 H13B 109.5 . . ?
C12A C13 H13B 138.4 . . ?
C12B C13 H13B 109.5 . . ?
C14A C13 H13B 109.5 . . ?
C14B C13 H13A 108.6 . . ?
N1 C13 H13A 107.7 . . ?
C12A C13 H13A 107.2 . . ?
C12B C13 H13A 142.1 . . ?
C14A C13 H13A 63.0 . . ?
H13B C13 H13A 48.7 . . ?
N2 C15 C16 107.3(7) . . ?
N2 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
N2 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
H15B C15 H15A 108.5 . . ?
N3 C16 C15 108.4(9) . . ?
N3 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N3 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 109.7(9) . . ?
N2 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N3 C18 C17 110.3(6) . . ?
N3 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C21 122.3(6) . . ?
N4 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C22 C21 C20 121.5(7) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 117.8(6) . . ?
C21 C22 H22 121.1 . . ?
C23 C22 H22 121.1 . . ?
C24 C23 C25 119.4(6) . . ?
C24 C23 C22 117.0(6) . . ?
C25 C23 C22 123.6(6) . . ?
N4 C24 C23 123.0(6) . . ?
N4 C24 C24 117.5(3) . 2_656 ?
C23 C24 C24 119.5(4) . 2_656 ?
C25 C25 C23 121.1(4) 2_656 . ?
C25 C25 H25 119.5 2_656 . ?
C23 C25 H25 119.5 . . ?
C13 C12A O4 100.1(10) . . ?
C13 C12A H12B 111.8 . . ?
O4 C12A H12B 111.8 . . ?
C13 C12A H12A 111.8 . . ?
O4 C12A H12A 111.8 . . ?
H12B C12A H12A 109.5 . . ?
C13 C14A H13A 38.8 . . ?
C13 C14A H14B 109.5 . . ?
H13A C14A H14B 145.3 . . ?
C13 C14A H14A 109.5 . . ?
H13A C14A H14A 97.8 . . ?
C13 C14A H14C 109.5 . . ?
H13A C14A H14C 79.7 . . ?
C13 C12B O4 102.6(11) . . ?
C13 C12B H12D 111.2 . . ?
O4 C12B H12D 111.2 . . ?
C13 C12B H12C 111.2 . . ?
O4 C12B H12C 111.2 . . ?
H12D C12B H12C 109.2 . . ?
C13 C14B H14D 109.5 . . ?
C13 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O6 Cl1 O7 118.4(18) . . ?
O6 Cl1 O5 115.0(16) . . ?
O7 Cl1 O5 103.9(16) . . ?
O6 Cl1 O8 103.8(18) . . ?
O7 Cl1 O8 109.1(19) . . ?
O5 Cl1 O8 106.0(12) . . ?
C3 N1 C6 120.2(5) . . ?
C3 N1 C13 121.8(5) . . ?
C6 N1 C13 117.9(5) . . ?
C8 N2 C17 116.1(8) . . ?
C8 N2 C15 118.0(6) . . ?
C17 N2 C15 111.2(7) . . ?
C18 N3 C16 110.2(6) . . ?
C18 N3 C19 111.5(6) . . ?
C16 N3 C19 111.2(8) . . ?
C18 N3 H3A 115(6) . . ?
C16 N3 H3A 97(6) . . ?
C19 N3 H3A 111(6) . . ?
C20 N4 C24 118.4(5) . . ?
C20 N4 Co1 128.4(4) . . ?
C24 N4 Co1 113.2(4) . . ?
C1 O2 Co1 125.0(4) . . ?
C4 O3 Co1 119.3(4) . . ?
C7 O4 C12B 109.2(7) . . ?
C7 O4 C12A 111.5(7) . . ?
C12B O4 C12A 62.8(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
O2 C1 C2 C3 161.0(6) . . . . ?
O1 C1 C2 C3 -19.5(9) . . . . ?
O2 C1 C2 C4 -21.2(10) . . . . ?
O1 C1 C2 C4 158.4(7) . . . . ?
C4 C2 C3 N1 1.2(10) . . . . ?
C1 C2 C3 N1 179.1(6) . . . . ?
C3 C2 C4 O3 -175.4(6) . . . . ?
C1 C2 C4 O3 6.7(10) . . . . ?
C3 C2 C4 C5 5.2(9) . . . . ?
C1 C2 C4 C5 -172.6(6) . . . . ?
O3 C4 C5 C6 172.9(7) . . . . ?
C2 C4 C5 C6 -7.7(10) . . . . ?
O3 C4 C5 C10 -7.2(10) . . . . ?
C2 C4 C5 C10 172.2(6) . . . . ?
C10 C5 C6 N1 -176.0(7) . . . . ?
C4 C5 C6 N1 3.9(11) . . . . ?
C10 C5 C6 C7 4.3(12) . . . . ?
C4 C5 C6 C7 -175.8(8) . . . . ?
C5 C6 C7 O4 177.2(9) . . . . ?
N1 C6 C7 O4 -2.4(14) . . . . ?
C5 C6 C7 C8 -3.2(14) . . . . ?
N1 C6 C7 C8 177.1(8) . . . . ?
O4 C7 C8 C9 178.2(9) . . . . ?
C6 C7 C8 C9 -1.4(15) . . . . ?
O4 C7 C8 N2 -4.2(15) . . . . ?
C6 C7 C8 N2 176.3(9) . . . . ?
C7 C8 C9 C10 5.1(15) . . . . ?
N2 C8 C9 C10 -172.4(9) . . . . ?
C7 C8 C9 F1 -173.0(8) . . . . ?
N2 C8 C9 F1 9.5(15) . . . . ?
F1 C9 C10 C5 174.0(7) . . . . ?
C8 C9 C10 C5 -4.1(14) . . . . ?
C6 C5 C10 C9 -0.7(12) . . . . ?
C4 C5 C10 C9 179.4(7) . . . . ?
N2 C15 C16 N3 61.2(10) . . . . ?
N2 C17 C18 N3 -56.8(11) . . . . ?
N4 C20 C21 C22 -0.6(12) . . . . ?
C20 C21 C22 C23 0.5(12) . . . . ?
C21 C22 C23 C24 -0.3(10) . . . . ?
C21 C22 C23 C25 -178.1(7) . . . . ?
C25 C23 C24 N4 178.0(6) . . . . ?
C22 C23 C24 N4 0.1(9) . . . . ?
C25 C23 C24 C24 -3.2(11) . . . 2_656 ?
C22 C23 C24 C24 178.9(7) . . . 2_656 ?
C24 C23 C25 C25 2.0(14) . . . 2_656 ?
C22 C23 C25 C25 179.7(9) . . . 2_656 ?
C14B C13 C12A O4 57.9(12) . . . . ?
N1 C13 C12A O4 -64.5(9) . . . . ?
C12B C13 C12A O4 38.5(8) . . . . ?
C14A C13 C12A O4 -156.3(14) . . . . ?
C14B C13 C12B O4 161.9(15) . . . . ?
N1 C13 C12B O4 63.6(11) . . . . ?
C12A C13 C12B O4 -41.0(9) . . . . ?
C14A C13 C12B O4 -53.1(13) . . . . ?
C2 C3 N1 C6 -5.4(11) . . . . ?
C2 C3 N1 C13 177.2(7) . . . . ?
C5 C6 N1 C3 2.7(11) . . . . ?
C7 C6 N1 C3 -177.6(8) . . . . ?
C5 C6 N1 C13 -179.8(7) . . . . ?
C7 C6 N1 C13 -0.1(11) . . . . ?
C14B C13 N1 C3 89.8(10) . . . . ?
C12A C13 N1 C3 -144.2(9) . . . . ?
C12B C13 N1 C3 144.2(9) . . . . ?
C14A C13 N1 C3 -93.3(10) . . . . ?
C14B C13 N1 C6 -87.7(10) . . . . ?
C12A C13 N1 C6 38.3(10) . . . . ?
C12B C13 N1 C6 -33.3(11) . . . . ?
C14A C13 N1 C6 89.3(10) . . . . ?
C7 C8 N2 C17 72.5(13) . . . . ?
C9 C8 N2 C17 -110.1(11) . . . . ?
C7 C8 N2 C15 -151.8(10) . . . . ?
C9 C8 N2 C15 25.6(16) . . . . ?
C18 C17 N2 C8 -160.7(7) . . . . ?
C18 C17 N2 C15 60.7(10) . . . . ?
C16 C15 N2 C8 159.6(9) . . . . ?
C16 C15 N2 C17 -62.7(12) . . . . ?
C17 C18 N3 C16 57.4(11) . . . . ?
C17 C18 N3 C19 -178.6(9) . . . . ?
C15 C16 N3 C18 -59.7(10) . . . . ?
C15 C16 N3 C19 176.1(7) . . . . ?
C21 C20 N4 C24 0.4(10) . . . . ?
C21 C20 N4 Co1 -177.0(5) . . . . ?
C23 C24 N4 C20 -0.1(9) . . . . ?
C24 C24 N4 C20 -179.0(6) 2_656 . . . ?
C23 C24 N4 Co1 177.7(5) . . . . ?
C24 C24 N4 Co1 -1.2(8) 2_656 . . . ?
O2 Co1 N4 C20 -93.9(6) . . . . ?
O2 Co1 N4 C20 80.0(6) 2_656 . . . ?
O3 Co1 N4 C20 143.9(9) 2_656 . . . ?
O3 Co1 N4 C20 -7.8(6) . . . . ?
N4 Co1 N4 C20 178.0(7) 2_656 . . . ?
O2 Co1 N4 C24 88.5(4) . . . . ?
O2 Co1 N4 C24 -97.6(4) 2_656 . . . ?
O3 Co1 N4 C24 -33.6(12) 2_656 . . . ?
O3 Co1 N4 C24 174.6(4) . . . . ?
N4 Co1 N4 C24 0.4(3) 2_656 . . . ?
O1 C1 O2 Co1 170.7(5) . . . . ?
C2 C1 O2 Co1 -9.7(9) . . . . ?
O3 Co1 O2 C1 -62.1(5) 2_656 . . . ?
O3 Co1 O2 C1 34.6(5) . . . . ?
N4 Co1 O2 C1 126.7(5) . . . . ?
N4 Co1 O2 C1 -154.7(5) 2_656 . . . ?
C2 C4 O3 Co1 34.0(8) . . . . ?
C5 C4 O3 Co1 -146.6(5) . . . . ?
O2 Co1 O3 C4 -46.1(5) . . . . ?
O2 Co1 O3 C4 126.7(5) 2_656 . . . ?
O3 Co1 O3 C4 41.2(4) 2_656 . . . ?
N4 Co1 O3 C4 -143.7(5) . . . . ?
N4 Co1 O3 C4 -110.4(10) 2_656 . . . ?
C8 C7 O4 C12B -142.6(10) . . . . ?
C6 C7 O4 C12B 37.0(13) . . . . ?
C8 C7 O4 C12A 149.9(10) . . . . ?
C6 C7 O4 C12A -30.5(14) . . . . ?
C13 C12B O4 C7 -66.3(11) . . . . ?
C13 C12B O4 C12A 38.7(8) . . . . ?
C13 C12A O4 C7 62.4(11) . . . . ?
C13 C12A O4 C12B -38.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 995249'
