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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H27 Co N6 O2'
_chemical_formula_sum            'C33 H27 Co N6 O2'
_chemical_formula_weight         598.54

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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                   17.4918(3)
_cell_length_b                   10.4582(2)
_cell_length_c                   14.8252(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1970(10)
_cell_angle_gamma                90.00
_cell_volume                     2690.65(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.07

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22018
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         29.58
_reflns_number_total             3676
_reflns_number_gt                3298
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0472P)²+5.2068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3676
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.897
_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
C1 C 0.96480(9) 0.16387(13) 0.08867(9) 0.0235(3) Uani 1 1 d . . .
H1 H 0.9933 0.1144 0.0528 0.028 Uiso 1 1 calc R . .
C2 C 0.92935(9) 0.28201(14) 0.06131(10) 0.0271(3) Uani 1 1 d . . .
H2 H 0.9298 0.3225 0.0055 0.032 Uiso 1 1 calc R . .
C3 C 0.89414(9) 0.32488(13) 0.13357(10) 0.0248(3) Uani 1 1 d . . .
H3 H 0.8667 0.4007 0.1361 0.030 Uiso 1 1 calc R . .
C4 C 0.90762(8) 0.23153(12) 0.20369(9) 0.0204(3) Uani 1 1 d . . .
C5 C 0.87185(8) 0.22385(12) 0.28265(9) 0.0206(3) Uani 1 1 d . . .
C6 C 0.86893(8) 0.11124(13) 0.33283(10) 0.0215(3) Uani 1 1 d . . .
C7 C 0.82027(9) 0.08068(14) 0.40008(10) 0.0270(3) Uani 1 1 d . . .
H7 H 0.7878 0.1364 0.4260 0.032 Uiso 1 1 calc R . .
C8 C 0.83077(10) -0.04767(15) 0.41915(11) 0.0299(3) Uani 1 1 d . . .
H8 H 0.8056 -0.0958 0.4592 0.036 Uiso 1 1 calc R . .
C9 C 0.88712(9) -0.09183(13) 0.36621(10) 0.0250(3) Uani 1 1 d . . .
H9 H 0.9056 -0.1753 0.3669 0.030 Uiso 1 1 calc R . .
C10 C 0.83529(8) 0.34198(12) 0.31303(9) 0.0218(3) Uani 1 1 d . . .
C11 C 0.75725(9) 0.35525(14) 0.31936(11) 0.0265(3) Uani 1 1 d . . .
H11 H 0.7232 0.2887 0.3022 0.032 Uiso 1 1 calc R . .
C12 C 0.73078(10) 0.46955(16) 0.35170(11) 0.0305(3) Uani 1 1 d . . .
H12 H 0.6789 0.4802 0.3578 0.037 Uiso 1 1 calc R . .
C13 C 0.78279(10) 0.56709(15) 0.37465(11) 0.0326(3) Uani 1 1 d . . .
H13 H 0.7644 0.6436 0.3955 0.039 Uiso 1 1 calc R . .
C14 C 0.88291(9) 0.44633(14) 0.33844(11) 0.0286(3) Uani 1 1 d . . .
H14 H 0.9353 0.4380 0.3342 0.034 Uiso 1 1 calc R . .
C15 C 0.91530(12) -0.31937(17) 0.10049(16) 0.0457(5) Uani 1 1 d . . .
H15A H 0.8682 -0.3514 0.1189 0.069 Uiso 1 1 calc R . .
H15B H 0.9469 -0.3898 0.0862 0.069 Uiso 1 1 calc R . .
H15C H 0.9038 -0.2661 0.0478 0.069 Uiso 1 1 calc R . .
C16 C 0.95777(10) -0.24214(14) 0.17689(12) 0.0309(3) Uani 1 1 d . . .
C17 C 1.0000 -0.3037(2) 0.2500 0.0356(5) Uani 1 2 d S . .
H17 H 1.0000 -0.3926 0.2500 0.043 Uiso 1 2 calc SR . .
N1 N 0.95181(7) 0.13316(10) 0.17298(8) 0.0193(2) Uani 1 1 d . . .
N2 N 0.91048(7) 0.00241(10) 0.31488(8) 0.0206(2) Uani 1 1 d . . .
N3 N 0.85809(9) 0.55756(13) 0.36855(11) 0.0354(3) Uani 1 1 d . . .
O1 O 0.95180(6) -0.12088(10) 0.16670(8) 0.0267(2) Uani 1 1 d . . .
Co1 Co 1.0000 0.00176(2) 0.2500 0.01851(8) Uani 1 2 d S . .


_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 N1 1.3371(17) . ?
C1 C2 1.419(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.4241(19) . ?
C3 H3 0.9300 . ?
C4 C5 1.3969(18) . ?
C4 N1 1.3970(16) . ?
C5 C6 1.3974(18) . ?
C5 C10 1.4867(18) . ?
C6 N2 1.3939(17) . ?
C6 C7 1.4260(18) . ?
C7 C8 1.379(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(2) . ?
C8 H8 0.9300 . ?
C9 N2 1.3398(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(2) . ?
C10 C14 1.396(2) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(2) . ?
C12 H12 0.9300 . ?
C13 N3 1.335(2) . ?
C13 H13 0.9300 . ?
C14 N3 1.3377(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.509(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.2798(18) . ?
C16 C17 1.391(2) . ?
C17 C16 1.391(2) 2_755 ?
C17 H17 0.9300 . ?
N1 Co1 1.9136(12) . ?
N2 Co1 1.9377(12) . ?
O1 Co1 1.9027(10) . ?
Co1 O1 1.9027(10) 2_755 ?
Co1 N1 1.9136(12) 2_755 ?
Co1 N2 1.9377(12) 2_755 ?

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
N1 C1 C2 110.93(12) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 106.46(12) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.19(12) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
C5 C4 N1 123.71(12) . . ?
C5 C4 C3 126.91(13) . . ?
N1 C4 C3 108.34(11) . . ?
C6 C5 C4 123.00(12) . . ?
C6 C5 C10 119.56(12) . . ?
C4 C5 C10 117.44(11) . . ?
N2 C6 C5 122.14(12) . . ?
N2 C6 C7 108.76(12) . . ?
C5 C6 C7 128.75(13) . . ?
C8 C7 C6 106.60(12) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
C7 C8 C9 106.77(12) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 111.03(13) . . ?
N2 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
C11 C10 C14 117.56(13) . . ?
C11 C10 C5 124.62(13) . . ?
C14 C10 C5 117.81(13) . . ?
C10 C11 C12 118.88(14) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C13 C12 C11 118.88(15) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N3 C13 C12 123.60(14) . . ?
N3 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N3 C14 C10 124.21(15) . . ?
N3 C14 H14 117.9 . . ?
C10 C14 H14 117.9 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 125.33(16) . . ?
O1 C16 C15 114.62(17) . . ?
C17 C16 C15 120.04(15) . . ?
C16 C17 C16 124.84(19) 2_755 . ?
C16 C17 H17 117.6 2_755 . ?
C16 C17 H17 117.6 . . ?
C1 N1 C4 107.07(11) . . ?
C1 N1 Co1 128.06(10) . . ?
C4 N1 Co1 123.69(9) . . ?
C9 N2 C6 106.79(12) . . ?
C9 N2 Co1 127.03(10) . . ?
C6 N2 Co1 124.80(9) . . ?
C13 N3 C14 116.85(14) . . ?
C16 O1 Co1 124.63(12) . . ?
O1 Co1 O1 95.23(7) . 2_755 ?
O1 Co1 N1 176.09(5) . 2_755 ?
O1 Co1 N1 88.31(5) 2_755 2_755 ?
O1 Co1 N1 88.31(5) . . ?
O1 Co1 N1 176.09(5) 2_755 . ?
N1 Co1 N1 88.20(7) 2_755 . ?
O1 Co1 N2 90.26(5) . . ?
O1 Co1 N2 90.01(5) 2_755 . ?
N1 Co1 N2 91.39(5) 2_755 . ?
N1 Co1 N2 88.32(5) . . ?
O1 Co1 N2 90.01(5) . 2_755 ?
O1 Co1 N2 90.26(5) 2_755 2_755 ?
N1 Co1 N2 88.32(5) 2_755 2_755 ?
N1 Co1 N2 91.39(5) . 2_755 ?
N2 Co1 N2 179.60(6) . 2_755 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        29.58
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 984811'
#######################################################################
#
#                 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_complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H21 Co F6 N6 O2'
_chemical_formula_weight         706.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 '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   '

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

_cell_length_a                   10.02070(10)
_cell_length_b                   10.19540(10)
_cell_length_c                   15.5113(2)
_cell_angle_alpha                106.4490(10)
_cell_angle_beta                 92.1220(10)
_cell_angle_gamma                103.1410(10)
_cell_volume                     1471.30(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7897
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      29.94

_exptl_crystal_description       rod
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
One fluorine atom is disordered over two positions.
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29205
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         29.26
_reflns_number_total             7856
_reflns_number_gt                6060
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0556P)²+1.2286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7856
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
F1 F 0.5402(3) -0.1369(3) 0.20989(17) 0.0961(10) Uani 1 1 d . . .
C1 C 0.3083(2) 0.1326(2) 0.42943(15) 0.0248(5) Uani 1 1 d . . .
H1 H 0.3937 0.1139 0.4182 0.030 Uiso 1 1 calc R . .
C2 C 0.2419(2) 0.1204(3) 0.50655(16) 0.0272(5) Uani 1 1 d . . .
H2 H 0.2748 0.0933 0.5540 0.033 Uiso 1 1 calc R . .
C3 C 0.1195(2) 0.1565(3) 0.49773(15) 0.0253(5) Uani 1 1 d . . .
H3 H 0.0528 0.1571 0.5379 0.030 Uiso 1 1 calc R . .
C4 C 0.1132(2) 0.1929(2) 0.41590(14) 0.0213(4) Uani 1 1 d . . .
C5 C 0.0139(2) 0.2453(2) 0.38102(15) 0.0221(4) Uani 1 1 d . . .
C6 C 0.0227(2) 0.2860(2) 0.30197(15) 0.0226(4) Uani 1 1 d . . .
C7 C -0.0626(2) 0.3584(3) 0.26831(17) 0.0293(5) Uani 1 1 d . . .
H7 H -0.1418 0.3802 0.2915 0.035 Uiso 1 1 calc R . .
C8 C -0.0063(3) 0.3904(3) 0.19519(18) 0.0344(6) Uani 1 1 d . . .
H8 H -0.0396 0.4382 0.1597 0.041 Uiso 1 1 calc R . .
C9 C 0.1115(2) 0.3367(3) 0.18428(17) 0.0298(5) Uani 1 1 d . . .
H9 H 0.1692 0.3437 0.1393 0.036 Uiso 1 1 calc R . .
C10 C -0.1065(2) 0.2637(2) 0.43243(16) 0.0239(4) Uani 1 1 d . . .
C11 C -0.2403(2) 0.1922(3) 0.39214(17) 0.0295(5) Uani 1 1 d . . .
H11 H -0.2514 0.1342 0.3327 0.035 Uiso 1 1 calc R . .
C12 C -0.3353(3) 0.2886(3) 0.51840(19) 0.0354(6) Uani 1 1 d . . .
H12 H -0.4133 0.2981 0.5479 0.042 Uiso 1 1 calc R . .
C13 C -0.2076(3) 0.3649(3) 0.56483(18) 0.0325(5) Uani 1 1 d . . .
H13 H -0.1999 0.4238 0.6238 0.039 Uiso 1 1 calc R . .
C14 C -0.0915(2) 0.3505(3) 0.52046(17) 0.0279(5) Uani 1 1 d . . .
H14 H -0.0041 0.3991 0.5498 0.033 Uiso 1 1 calc R . .
C15 C 0.1655(2) 0.0289(3) 0.05523(16) 0.0284(5) Uani 1 1 d . . .
H15 H 0.0841 -0.0270 0.0655 0.034 Uiso 1 1 calc R . .
C16 C 0.2041(3) 0.0295(3) -0.03109(17) 0.0326(5) Uani 1 1 d . . .
H16 H 0.1538 -0.0236 -0.0864 0.039 Uiso 1 1 calc R . .
C17 C 0.3302(2) 0.1234(3) -0.01770(16) 0.0306(5) Uani 1 1 d . . .
H17 H 0.3821 0.1459 -0.0623 0.037 Uiso 1 1 calc R . .
C18 C 0.3668(2) 0.1803(2) 0.07748(15) 0.0241(4) Uani 1 1 d . . .
C19 C 0.4823(2) 0.2863(2) 0.12386(16) 0.0253(5) Uani 1 1 d . . .
C20 C 0.5018(2) 0.3492(2) 0.21704(16) 0.0242(5) Uani 1 1 d . . .
C21 C 0.6108(2) 0.4639(3) 0.26819(17) 0.0283(5) Uani 1 1 d . . .
H21 H 0.6875 0.5082 0.2459 0.034 Uiso 1 1 calc R . .
C22 C 0.5822(2) 0.4971(3) 0.35611(17) 0.0314(5) Uani 1 1 d . . .
H22 H 0.6349 0.5685 0.4048 0.038 Uiso 1 1 calc R . .
C23 C 0.4573(2) 0.4018(3) 0.35841(16) 0.0289(5) Uani 1 1 d . . .
H23 H 0.4141 0.4013 0.4104 0.035 Uiso 1 1 calc R . .
C24 C 0.5894(2) 0.3370(3) 0.06808(16) 0.0271(5) Uani 1 1 d . . .
C25 C 0.6578(3) 0.2443(3) 0.0166(2) 0.0418(7) Uani 1 1 d . . .
H25 H 0.6351 0.1515 0.0184 0.050 Uiso 1 1 calc R . .
C26 C 0.7845(3) 0.4141(3) -0.0368(2) 0.0450(7) Uani 1 1 d . . .
H26 H 0.8517 0.4412 -0.0725 0.054 Uiso 1 1 calc R . .
C27 C 0.7226(3) 0.5135(3) 0.01101(18) 0.0390(6) Uani 1 1 d . . .
H27 H 0.7463 0.6052 0.0073 0.047 Uiso 1 1 calc R . .
C28 C 0.6238(3) 0.4749(3) 0.06518(17) 0.0330(5) Uani 1 1 d . . .
H28 H 0.5810 0.5409 0.0993 0.040 Uiso 1 1 calc R . .
C29 C 0.4418(3) -0.1677(3) 0.25859(18) 0.0371(6) Uani 1 1 d . . .
C30 C 0.3269(2) -0.0930(3) 0.25181(15) 0.0269(5) Uani 1 1 d . . .
C31 C 0.1923(3) -0.1644(3) 0.25668(17) 0.0306(5) Uani 1 1 d . . .
H31 H 0.1760 -0.2496 0.2700 0.037 Uiso 1 1 calc R . .
C32 C 0.0832(2) -0.1088(2) 0.24173(15) 0.0244(4) Uani 1 1 d . . .
C33 C -0.0645(3) -0.1934(3) 0.24034(18) 0.0355(6) Uani 1 1 d . . .
N1 N 0.23236(17) 0.1744(2) 0.37482(12) 0.0219(4) Uani 1 1 d . . .
N2 N 0.12926(18) 0.2744(2) 0.24750(13) 0.0227(4) Uani 1 1 d . . .
N3 N -0.3530(2) 0.2028(2) 0.43437(16) 0.0349(5) Uani 1 1 d . . .
N4 N 0.26099(18) 0.1190(2) 0.12045(12) 0.0227(4) Uani 1 1 d . . .
N5 N 0.40882(18) 0.3122(2) 0.27643(13) 0.0232(4) Uani 1 1 d . . .
N6 N 0.7546(3) 0.2791(3) -0.03580(19) 0.0516(7) Uani 1 1 d . . .
O1 O 0.36977(15) 0.02945(18) 0.24590(11) 0.0259(3) Uani 1 1 d . . .
O2 O 0.08575(15) 0.00592(17) 0.22525(11) 0.0242(3) Uani 1 1 d . . .
F2 F 0.3948(2) -0.3069(2) 0.23641(19) 0.0832(8) Uani 1 1 d . . .
F3 F 0.49845(19) -0.1293(2) 0.34253(12) 0.0549(5) Uani 1 1 d . . .
F4 F -0.0716(2) -0.3017(2) 0.27171(18) 0.0722(7) Uani 1 1 d . . .
F5A F -0.1426(17) -0.2088(12) 0.1639(12) 0.087(4) Uani 0.50 1 d P . .
F5B F -0.1154(17) -0.2646(12) 0.1571(12) 0.087(4) Uani 0.50 1 d P . .
F6 F -0.13546(19) -0.1159(2) 0.29332(19) 0.0763(7) Uani 1 1 d . . .
Co1 Co 0.25068(3) 0.15641(3) 0.24852(2) 0.02026(9) 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
F1 C29 1.300(3) . ?
C1 N1 1.335(3) . ?
C1 C2 1.412(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.423(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 N1 1.399(3) . ?
C5 C6 1.401(3) . ?
C5 C10 1.489(3) . ?
C6 N2 1.391(3) . ?
C6 C7 1.422(3) . ?
C7 C8 1.372(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.407(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.337(3) . ?
C9 H9 0.9300 . ?
C10 C14 1.382(3) . ?
C10 C11 1.398(3) . ?
C11 N3 1.336(3) . ?
C11 H11 0.9300 . ?
C12 N3 1.327(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N4 1.336(3) . ?
C15 C16 1.409(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.424(3) . ?
C17 H17 0.9300 . ?
C18 N4 1.395(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.496(3) . ?
C20 N5 1.400(3) . ?
C20 C21 1.421(3) . ?
C21 C22 1.367(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.408(3) . ?
C22 H22 0.9300 . ?
C23 N5 1.335(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(4) . ?
C24 C28 1.384(3) . ?
C25 N6 1.338(3) . ?
C25 H25 0.9300 . ?
C26 N6 1.345(4) . ?
C26 C27 1.363(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 F3 1.314(3) . ?
C29 F2 1.327(4) . ?
C29 C30 1.533(3) . ?
C30 O1 1.255(3) . ?
C30 C31 1.396(3) . ?
C31 C32 1.381(3) . ?
C31 H31 0.9300 . ?
C32 O2 1.261(3) . ?
C32 C33 1.530(3) . ?
C33 F5B 1.306(17) . ?
C33 F4 1.316(3) . ?
C33 F6 1.317(3) . ?
C33 F5A 1.347(15) . ?
N1 Co1 1.9349(18) . ?
N2 Co1 1.8978(18) . ?
N4 Co1 1.9252(18) . ?
N5 Co1 1.9067(18) . ?
O1 Co1 1.9436(16) . ?
O2 Co1 1.9249(15) . ?
F5A F5B 0.67(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.09(19) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 106.47(19) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.44(19) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 123.14(19) . . ?
C5 C4 C3 128.8(2) . . ?
N1 C4 C3 107.97(18) . . ?
C4 C5 C6 123.9(2) . . ?
C4 C5 C10 118.01(19) . . ?
C6 C5 C10 118.08(19) . . ?
N2 C6 C5 124.07(19) . . ?
N2 C6 C7 107.90(18) . . ?
C5 C6 C7 127.7(2) . . ?
C8 C7 C6 107.3(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.7(2) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 110.7(2) . . ?
N2 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
C14 C10 C11 117.7(2) . . ?
C14 C10 C5 122.1(2) . . ?
C11 C10 C5 120.3(2) . . ?
N3 C11 C10 123.5(2) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C12 C13 123.9(2) . . ?
N3 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C14 117.8(2) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C10 C14 C13 119.6(2) . . ?
C10 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N4 C15 C16 111.2(2) . . ?
N4 C15 H15 124.4 . . ?
C16 C15 H15 124.4 . . ?
C17 C16 C15 106.7(2) . . ?
C17 C16 H16 126.7 . . ?
C15 C16 H16 126.7 . . ?
C16 C17 C18 107.1(2) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
N4 C18 C19 123.5(2) . . ?
N4 C18 C17 108.36(19) . . ?
C19 C18 C17 128.0(2) . . ?
C20 C19 C18 124.5(2) . . ?
C20 C19 C24 118.5(2) . . ?
C18 C19 C24 116.9(2) . . ?
C19 C20 N5 124.0(2) . . ?
C19 C20 C21 127.8(2) . . ?
N5 C20 C21 108.1(2) . . ?
C22 C21 C20 107.5(2) . . ?
C22 C21 H21 126.3 . . ?
C20 C21 H21 126.3 . . ?
C21 C22 C23 106.5(2) . . ?
C21 C22 H22 126.7 . . ?
C23 C22 H22 126.7 . . ?
N5 C23 C22 111.3(2) . . ?
N5 C23 H23 124.3 . . ?
C22 C23 H23 124.3 . . ?
C25 C24 C28 117.5(2) . . ?
C25 C24 C19 119.9(2) . . ?
C28 C24 C19 122.6(2) . . ?
N6 C25 C24 124.4(3) . . ?
N6 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
N6 C26 C27 124.1(2) . . ?
N6 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?
C26 C27 C28 118.5(2) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C24 C28 C27 119.3(3) . . ?
C24 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
F1 C29 F3 106.7(3) . . ?
F1 C29 F2 109.3(3) . . ?
F3 C29 F2 105.1(2) . . ?
F1 C29 C30 112.4(2) . . ?
F3 C29 C30 110.3(2) . . ?
F2 C29 C30 112.5(2) . . ?
O1 C30 C31 128.6(2) . . ?
O1 C30 C29 113.7(2) . . ?
C31 C30 C29 117.7(2) . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O2 C32 C31 128.7(2) . . ?
O2 C32 C33 111.6(2) . . ?
C31 C32 C33 119.6(2) . . ?
F5B C33 F4 97.6(5) . . ?
F5B C33 F6 120.0(7) . . ?
F4 C33 F6 104.2(2) . . ?
F5B C33 F5A 29.2(9) . . ?
F4 C33 F5A 119.9(5) . . ?
F6 C33 F5A 94.3(7) . . ?
F5B C33 C32 109.7(8) . . ?
F4 C33 C32 113.4(2) . . ?
F6 C33 C32 111.2(2) . . ?
F5A C33 C32 111.6(7) . . ?
C1 N1 C4 107.01(18) . . ?
C1 N1 Co1 126.46(15) . . ?
C4 N1 Co1 123.97(14) . . ?
C9 N2 C6 107.42(18) . . ?
C9 N2 Co1 126.59(16) . . ?
C6 N2 Co1 124.70(14) . . ?
C12 N3 C11 117.4(2) . . ?
C15 N4 C18 106.68(19) . . ?
C15 N4 Co1 125.86(15) . . ?
C18 N4 Co1 127.46(15) . . ?
C23 N5 C20 106.60(18) . . ?
C23 N5 Co1 126.11(15) . . ?
C20 N5 Co1 127.15(16) . . ?
C25 N6 C26 116.1(3) . . ?
C30 O1 Co1 122.95(15) . . ?
C32 O2 Co1 122.48(14) . . ?
F5B F5A C33 72(2) . . ?
F5A F5B C33 79(3) . . ?
N2 Co1 N5 92.20(8) . . ?
N2 Co1 N4 91.58(8) . . ?
N5 Co1 N4 92.29(8) . . ?
N2 Co1 O2 85.33(7) . . ?
N5 Co1 O2 176.70(8) . . ?
N4 Co1 O2 89.98(7) . . ?
N2 Co1 N1 91.00(8) . . ?
N5 Co1 N1 92.59(8) . . ?
N4 Co1 N1 174.39(8) . . ?
O2 Co1 N1 85.27(7) . . ?
N2 Co1 O1 177.68(8) . . ?
N5 Co1 O1 89.79(7) . . ?
N4 Co1 O1 87.15(7) . . ?
O2 Co1 O1 92.73(7) . . ?
N1 Co1 O1 90.10(7) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        29.26
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 984812'
#######################################################################
#
#                 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_complex5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H27 Co N6 O2, C4 H8 O'
_chemical_formula_sum            'C37 H35 Co N6 O3'
_chemical_formula_weight         670.64

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

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

_cell_length_a                   13.2927(15)
_cell_length_b                   14.5956(16)
_cell_length_c                   17.1232(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3322.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5297
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.63

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_T_max  0.9356
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23046
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6984
_reflns_number_gt                5151
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.3433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(16)
_refine_ls_number_reflns         6984
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.3156(3) 0.2102(2) -0.0561(2) 0.0415(9) Uani 1 1 d . . .
H1 H 0.3507 0.1602 -0.0759 0.050 Uiso 1 1 calc R . .
C2 C 0.3305(3) 0.3027(2) -0.0800(2) 0.0450(10) Uani 1 1 d . . .
H2 H 0.3762 0.3237 -0.1170 0.054 Uiso 1 1 calc R . .
C3 C 0.2648(3) 0.3538(2) -0.0379(2) 0.0392(8) Uani 1 1 d . . .
H3 H 0.2565 0.4170 -0.0413 0.047 Uiso 1 1 calc R . .
C4 C 0.2111(2) 0.2939(2) 0.0123(2) 0.0321(8) Uani 1 1 d . . .
C5 C 0.1445(3) 0.3162(2) 0.0717(2) 0.0323(8) Uani 1 1 d . . .
C6 C 0.1049(3) 0.2549(2) 0.1260(2) 0.0337(8) Uani 1 1 d . . .
C7 C 0.0503(3) 0.2752(2) 0.1951(2) 0.0414(9) Uani 1 1 d . . .
H7 H 0.0276 0.3327 0.2107 0.050 Uiso 1 1 calc R . .
C8 C 0.0373(3) 0.1943(3) 0.2346(2) 0.0439(9) Uani 1 1 d . . .
H8 H 0.0063 0.1864 0.2828 0.053 Uiso 1 1 calc R . .
C9 C 0.0804(3) 0.1258(2) 0.1875(2) 0.0379(9) Uani 1 1 d . . .
H9 H 0.0805 0.0637 0.1999 0.045 Uiso 1 1 calc R . .
C10 C 0.1148(3) 0.4144(2) 0.0808(2) 0.0371(8) Uani 1 1 d . . .
C11 C 0.1632(3) 0.4720(3) 0.1318(3) 0.0735(16) Uani 1 1 d . . .
H11 H 0.2169 0.4511 0.1617 0.088 Uiso 1 1 calc R . .
C12 C 0.1311(4) 0.5611(3) 0.1379(4) 0.089(2) Uani 1 1 d . . .
H12 H 0.1655 0.5994 0.1721 0.107 Uiso 1 1 calc R . .
C13 C 0.0077(3) 0.5401(3) 0.0495(3) 0.0556(11) Uani 1 1 d . . .
H13 H -0.0468 0.5620 0.0210 0.067 Uiso 1 1 calc R . .
C14 C 0.0365(3) 0.4505(2) 0.0392(3) 0.0483(10) Uani 1 1 d . . .
H14 H 0.0022 0.4139 0.0035 0.058 Uiso 1 1 calc R . .
C15 C 0.0176(3) -0.0379(2) 0.0599(2) 0.0416(10) Uani 1 1 d . . .
H15 H -0.0320 0.0034 0.0449 0.050 Uiso 1 1 calc R . .
C16 C 0.0004(3) -0.1308(3) 0.0767(3) 0.0495(11) Uani 1 1 d . . .
H16 H -0.0611 -0.1610 0.0744 0.059 Uiso 1 1 calc R . .
C17 C 0.0902(3) -0.1685(2) 0.0970(2) 0.0450(10) Uani 1 1 d . . .
H17 H 0.1018 -0.2292 0.1107 0.054 Uiso 1 1 calc R . .
C18 C 0.1631(3) -0.0973(2) 0.09316(19) 0.0345(8) Uani 1 1 d . . .
C19 C 0.2632(2) -0.0997(2) 0.11680(19) 0.0318(7) Uani 1 1 d . . .
C20 C 0.3252(3) -0.0234(2) 0.1224(2) 0.0325(7) Uani 1 1 d . . .
C21 C 0.4218(3) -0.0175(3) 0.1588(2) 0.0422(9) Uani 1 1 d . . .
H21 H 0.4607 -0.0663 0.1765 0.051 Uiso 1 1 calc R . .
C22 C 0.4463(3) 0.0735(3) 0.1628(3) 0.0490(10) Uani 1 1 d . . .
H22 H 0.5037 0.0987 0.1852 0.059 Uiso 1 1 calc R . .
C23 C 0.3672(3) 0.1214(3) 0.1261(2) 0.0426(9) Uani 1 1 d . . .
H23 H 0.3652 0.1847 0.1200 0.051 Uiso 1 1 calc R . .
C24 C 0.3056(3) -0.1893(2) 0.1445(2) 0.0404(9) Uani 1 1 d . . .
C25 C 0.2884(3) -0.2200(3) 0.2194(3) 0.0562(12) Uani 1 1 d . . .
H25 H 0.2499 -0.1853 0.2538 0.067 Uiso 1 1 calc R . .
C26 C 0.3287(4) -0.3027(3) 0.2428(3) 0.0615(12) Uani 1 1 d . . .
H26 H 0.3173 -0.3211 0.2941 0.074 Uiso 1 1 calc R . .
C27 C 0.3974(4) -0.3273(3) 0.1269(3) 0.0735(16) Uani 1 1 d . . .
H27 H 0.4352 -0.3640 0.0936 0.088 Uiso 1 1 calc R . .
C28 C 0.3618(4) -0.2455(3) 0.0977(3) 0.0635(13) Uani 1 1 d . . .
H28 H 0.3758 -0.2285 0.0464 0.076 Uiso 1 1 calc R . .
C29 C 0.2746(4) -0.0422(3) -0.1632(3) 0.0665(14) Uani 1 1 d . . .
H29A H 0.3270 -0.0022 -0.1815 0.100 Uiso 1 1 calc R . .
H29B H 0.2359 -0.0636 -0.2069 0.100 Uiso 1 1 calc R . .
H29C H 0.3041 -0.0935 -0.1367 0.100 Uiso 1 1 calc R . .
C30 C 0.2072(3) 0.0092(2) -0.1079(2) 0.0415(9) Uani 1 1 d . . .
C31 C 0.1128(3) 0.0372(3) -0.1313(3) 0.0541(11) Uani 1 1 d . . .
H31 H 0.0896 0.0158 -0.1792 0.065 Uiso 1 1 calc R . .
C32 C 0.0496(3) 0.0944(3) -0.0894(2) 0.0457(9) Uani 1 1 d . . .
C33 C -0.0475(4) 0.1247(3) -0.1266(3) 0.0690(14) Uani 1 1 d . . .
H33A H -0.0973 0.1344 -0.0868 0.103 Uiso 1 1 calc R . .
H33B H -0.0706 0.0782 -0.1620 0.103 Uiso 1 1 calc R . .
H33C H -0.0367 0.1807 -0.1547 0.103 Uiso 1 1 calc R . .
N1 N 0.2445(2) 0.20492(17) -0.00141(17) 0.0342(7) Uani 1 1 d . . .
N2 N 0.1213(2) 0.16066(17) 0.12267(17) 0.0294(6) Uani 1 1 d . . .
N3 N 0.0536(3) 0.5968(2) 0.0980(2) 0.0622(10) Uani 1 1 d . . .
N4 N 0.1155(2) -0.01673(17) 0.06850(17) 0.0317(7) Uani 1 1 d . . .
N5 N 0.2957(2) 0.06457(17) 0.10141(18) 0.0341(7) Uani 1 1 d . . .
N6 N 0.3821(3) -0.3573(2) 0.1981(3) 0.0614(10) Uani 1 1 d . . .
O1 O 0.24722(17) 0.02647(14) -0.04181(16) 0.0352(5) Uani 1 1 d . . .
O2 O 0.06694(18) 0.12669(14) -0.02203(14) 0.0350(6) Uani 1 1 d . . .
Co1 Co 0.18175(3) 0.09456(3) 0.03834(3) 0.02954(12) Uani 1 1 d . . .
C34 C 0.8279(8) 0.2201(5) 0.6902(5) 0.157(4) Uani 1 1 d . . .
H34A H 0.8951 0.2441 0.6984 0.188 Uiso 1 1 calc R . .
H34B H 0.7810 0.2561 0.7209 0.188 Uiso 1 1 calc R . .
C35 C 0.8013(11) 0.2242(7) 0.6074(6) 0.186(5) Uani 1 1 d . . .
H35A H 0.7371 0.2546 0.6003 0.223 Uiso 1 1 calc R . .
H35B H 0.8522 0.2573 0.5782 0.223 Uiso 1 1 calc R . .
C36 C 0.7958(8) 0.1299(8) 0.5818(5) 0.175(5) Uani 1 1 d . . .
H36A H 0.7403 0.1206 0.5458 0.210 Uiso 1 1 calc R . .
H36B H 0.8579 0.1108 0.5569 0.210 Uiso 1 1 calc R . .
C37 C 0.7797(8) 0.0817(6) 0.6536(7) 0.172(5) Uani 1 1 d . . .
H37A H 0.7082 0.0752 0.6635 0.206 Uiso 1 1 calc R . .
H37B H 0.8094 0.0211 0.6508 0.206 Uiso 1 1 calc R . .
O3 O 0.8236(5) 0.1311(4) 0.7117(3) 0.158(2) 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
C1 N1 1.333(4) . ?
C1 C2 1.424(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 N1 1.392(4) . ?
C5 C6 1.393(5) . ?
C5 C10 1.495(5) . ?
C6 N2 1.394(4) . ?
C6 C7 1.421(5) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.336(4) . ?
C9 H9 0.9300 . ?
C10 C14 1.366(5) . ?
C10 C11 1.373(5) . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 N3 1.341(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.321(5) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N4 1.346(4) . ?
C15 C16 1.404(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.421(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(5) . ?
C18 N4 1.401(4) . ?
C19 C20 1.389(5) . ?
C19 C24 1.501(5) . ?
C20 N5 1.390(4) . ?
C20 C21 1.430(5) . ?
C21 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.410(6) . ?
C22 H22 0.9300 . ?
C23 N5 1.331(4) . ?
C23 H23 0.9300 . ?
C24 C28 1.369(6) . ?
C24 C25 1.376(5) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9300 . ?
C26 N6 1.313(6) . ?
C26 H26 0.9300 . ?
C27 N6 1.312(6) . ?
C27 C28 1.379(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.503(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O1 1.276(4) . ?
C30 C31 1.379(6) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9300 . ?
C32 O2 1.266(4) . ?
C32 C33 1.506(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N1 Co1 1.937(3) . ?
N2 Co1 1.914(3) . ?
N4 Co1 1.918(3) . ?
N5 Co1 1.911(3) . ?
O1 Co1 1.905(2) . ?
O2 Co1 1.902(2) . ?
C34 O3 1.351(8) . ?
C34 C35 1.463(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.447(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.432(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O3 1.360(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 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
N1 C1 C2 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
C3 C2 C1 106.2(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.8(3) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
C5 C4 N1 123.1(3) . . ?
C5 C4 C3 128.3(3) . . ?
N1 C4 C3 108.2(3) . . ?
C4 C5 C6 125.4(3) . . ?
C4 C5 C10 118.0(3) . . ?
C6 C5 C10 116.5(3) . . ?
C5 C6 N2 123.2(3) . . ?
C5 C6 C7 127.9(3) . . ?
N2 C6 C7 108.7(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.2(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N2 C9 C8 111.7(3) . . ?
N2 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
C14 C10 C11 116.9(4) . . ?
C14 C10 C5 121.1(3) . . ?
C11 C10 C5 122.0(4) . . ?
C12 C11 C10 118.8(5) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N3 C12 C11 124.7(5) . . ?
N3 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
N3 C13 C14 123.2(4) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C10 C14 C13 120.8(4) . . ?
C10 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N4 C15 C16 110.9(3) . . ?
N4 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
C17 C16 C15 107.4(3) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
C16 C17 C18 106.9(3) . . ?
C16 C17 H17 126.5 . . ?
C18 C17 H17 126.5 . . ?
C19 C18 N4 122.7(3) . . ?
C19 C18 C17 128.3(3) . . ?
N4 C18 C17 108.7(3) . . ?
C20 C19 C18 124.6(3) . . ?
C20 C19 C24 117.0(3) . . ?
C18 C19 C24 118.2(3) . . ?
C19 C20 N5 123.7(3) . . ?
C19 C20 C21 127.7(3) . . ?
N5 C20 C21 108.1(3) . . ?
C22 C21 C20 107.0(3) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C23 106.4(3) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
N5 C23 C22 111.4(3) . . ?
N5 C23 H23 124.3 . . ?
C22 C23 H23 124.3 . . ?
C28 C24 C25 116.2(4) . . ?
C28 C24 C19 122.7(4) . . ?
C25 C24 C19 121.0(3) . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N6 C26 C25 124.8(4) . . ?
N6 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
N6 C27 C28 125.0(5) . . ?
N6 C27 H27 117.5 . . ?
C28 C27 H27 117.5 . . ?
C24 C28 C27 119.5(4) . . ?
C24 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 125.3(3) . . ?
O1 C30 C29 114.2(3) . . ?
C31 C30 C29 120.5(4) . . ?
C30 C31 C32 125.5(4) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 H31 117.3 . . ?
O2 C32 C31 125.9(4) . . ?
O2 C32 C33 115.6(3) . . ?
C31 C32 C33 118.5(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C4 106.9(3) . . ?
C1 N1 Co1 126.9(2) . . ?
C4 N1 Co1 125.4(2) . . ?
C9 N2 C6 106.2(3) . . ?
C9 N2 Co1 127.2(2) . . ?
C6 N2 Co1 126.4(2) . . ?
C13 N3 C12 115.5(4) . . ?
C15 N4 C18 106.0(3) . . ?
C15 N4 Co1 127.5(2) . . ?
C18 N4 Co1 125.8(2) . . ?
C23 N5 C20 107.0(3) . . ?
C23 N5 Co1 127.1(2) . . ?
C20 N5 Co1 125.5(2) . . ?
C27 N6 C26 115.0(4) . . ?
C30 O1 Co1 123.5(2) . . ?
C32 O2 Co1 123.3(2) . . ?
O2 Co1 O1 95.95(10) . . ?
O2 Co1 N5 178.31(12) . . ?
O1 Co1 N5 85.73(11) . . ?
O2 Co1 N2 87.07(11) . . ?
O1 Co1 N2 176.95(12) . . ?
N5 Co1 N2 91.26(12) . . ?
O2 Co1 N4 89.26(11) . . ?
O1 Co1 N4 87.81(11) . . ?
N5 Co1 N4 91.00(11) . . ?
N2 Co1 N4 91.78(12) . . ?
O2 Co1 N1 87.09(11) . . ?
O1 Co1 N1 89.09(11) . . ?
N5 Co1 N1 92.75(12) . . ?
N2 Co1 N1 91.52(11) . . ?
N4 Co1 N1 174.94(13) . . ?
O3 C34 C35 107.0(7) . . ?
O3 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O3 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C36 C35 C34 105.5(8) . . ?
C36 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C37 C36 C35 102.4(7) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
O3 C37 C36 107.7(9) . . ?
O3 C37 H37A 110.2 . . ?
C36 C37 H37A 110.2 . . ?
O3 C37 H37B 110.2 . . ?
C36 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C34 O3 C37 109.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 984813'
#######################################################################
#
#                 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_complex6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H21 Co F6 N6 O2'
_chemical_formula_sum            'C33 H21 Co F6 N6 O2'
_chemical_formula_weight         706.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3490 0.9720 '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  '
_symmetry_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                   13.3859(5)
_cell_length_b                   13.5080(5)
_cell_length_c                   17.1308(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.215(2)
_cell_angle_gamma                90.00
_cell_volume                     3079.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1935
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.72

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_T_max  0.9750
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
The CF3 group of the hafc ligand presents a positional 
disorder modeled accordingly
;

_diffrn_ambient_temperature      173(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 ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10207
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         27.65
_reflns_number_total             3492
_reflns_number_gt                2859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0605P)²+11.9152P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3492
_refine_ls_number_parameters     216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.6459(2) 0.1058(2) 0.2763(2) 0.0294(7) Uani 1 1 d . . .
H1 H 0.6523 0.0980 0.2232 0.035 Uiso 1 1 calc R . .
C2 C 0.7035(2) 0.0557(2) 0.3374(2) 0.0346(8) Uani 1 1 d . . .
H2 H 0.7542 0.0099 0.3319 0.041 Uiso 1 1 calc R . .
C3 C 0.6712(2) 0.0868(2) 0.4064(2) 0.0313(7) Uani 1 1 d . . .
H3 H 0.6961 0.0663 0.4565 0.038 Uiso 1 1 calc R . .
C4 C 0.5926(2) 0.1560(2) 0.38722(18) 0.0243(6) Uani 1 1 d . . .
C5 C 0.5276(2) 0.1979(2) 0.43656(19) 0.0253(6) Uani 1 1 d . . .
C6 C 0.4407(2) 0.2496(2) 0.41018(19) 0.0257(6) Uani 1 1 d . . .
C7 C 0.3628(3) 0.2826(2) 0.4544(2) 0.0311(7) Uani 1 1 d . . .
H7 H 0.3628 0.2793 0.5087 0.037 Uiso 1 1 calc R . .
C8 C 0.2879(3) 0.3202(3) 0.4020(2) 0.0351(8) Uani 1 1 d . . .
H8 H 0.2269 0.3462 0.4136 0.042 Uiso 1 1 calc R . .
C9 C 0.3213(2) 0.3117(2) 0.3270(2) 0.0292(7) Uani 1 1 d . . .
H9 H 0.2847 0.3322 0.2805 0.035 Uiso 1 1 calc R . .
C10 C 0.5520(2) 0.1831(2) 0.52261(19) 0.0294(7) Uani 1 1 d . . .
C11 C 0.5024(3) 0.1145(3) 0.5650(2) 0.0355(8) Uani 1 1 d . . .
H11 H 0.4508 0.0760 0.5402 0.043 Uiso 1 1 calc R . .
C12 C 0.5307(3) 0.1041(3) 0.6445(2) 0.0453(10) Uani 1 1 d . . .
H12 H 0.4968 0.0574 0.6716 0.054 Uiso 1 1 calc R . .
C13 C 0.6488(4) 0.2225(4) 0.6435(3) 0.0692(16) Uani 1 1 d . . .
H13 H 0.6990 0.2612 0.6701 0.083 Uiso 1 1 calc R . .
C14 C 0.6268(3) 0.2376(3) 0.5639(3) 0.0564(13) Uani 1 1 d . . .
H14 H 0.6624 0.2843 0.5382 0.068 Uiso 1 1 calc R . .
C15 C 0.6295(4) 0.5136(3) 0.3666(3) 0.0486(10) Uani 1 1 d . . .
C16 C 0.5655(3) 0.4539(2) 0.3041(2) 0.0336(7) Uani 1 1 d . A .
C17 C 0.5000 0.5039(4) 0.2500 0.0443(13) Uani 1 2 d S . .
H17 H 0.5000 0.5728 0.2500 0.053 Uiso 1 2 calc SR A .
N1 N 0.58024(18) 0.16640(18) 0.30572(15) 0.0236(5) Uani 1 1 d . . .
N2 N 0.41192(19) 0.27032(18) 0.33140(15) 0.0236(5) Uani 1 1 d . . .
N3 N 0.6028(3) 0.1560(3) 0.6850(2) 0.0540(10) Uani 1 1 d . . .
O1 O 0.58017(16) 0.36218(16) 0.31059(13) 0.0269(5) Uani 1 1 d . . .
F1A F 0.5887(8) 0.5136(7) 0.4317(6) 0.0725(8) Uani 0.416(9) 1 d P A 1
F2A F 0.7238(8) 0.4766(7) 0.3862(6) 0.0725(8) Uani 0.416(9) 1 d P A 1
F3A F 0.6498(8) 0.6063(7) 0.3420(6) 0.0725(8) Uani 0.416(9) 1 d P A 1
F1B F 0.6141(6) 0.6093(5) 0.3639(4) 0.0725(8) Uani 0.584(9) 1 d P A 2
F3B F 0.6224(6) 0.4800(5) 0.4388(4) 0.0725(8) Uani 0.584(9) 1 d P A 2
F2B F 0.7281(5) 0.4988(5) 0.3563(4) 0.0725(8) Uani 0.584(9) 1 d P A 2
Co1 Co 0.5000 0.26414(4) 0.2500 0.02161(18) Uani 1 2 d S . .


_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 N1 1.338(4) . ?
C1 C2 1.405(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.395(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.389(4) . ?
C5 C10 1.489(4) . ?
C6 N2 1.391(4) . ?
C6 C7 1.426(5) . ?
C7 C8 1.369(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.331(4) . ?
C9 H9 0.9300 . ?
C10 C14 1.375(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.380(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.327(5) . ?
C12 H12 0.9300 . ?
C13 N3 1.335(5) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 F1A 1.294(11) . ?
C15 F1B 1.308(8) . ?
C15 F3B 1.332(8) . ?
C15 F3A 1.358(10) . ?
C15 F2B 1.365(9) . ?
C15 F2A 1.366(11) . ?
C15 C16 1.527(5) . ?
C16 O1 1.258(4) . ?
C16 C17 1.381(4) . ?
C17 C16 1.381(4) 2_655 ?
C17 H17 0.9300 . ?
N1 Co1 1.894(2) . ?
N2 Co1 1.923(3) . ?
O1 Co1 1.934(2) . ?
Co1 N1 1.894(3) 2_655 ?
Co1 N2 1.923(3) 2_655 ?
Co1 O1 1.934(2) 2_655 ?

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
N1 C1 C2 110.2(3) . . ?
N1 C1 H1 124.9 . . ?
C2 C1 H1 124.9 . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 123.4(3) . . ?
N1 C4 C3 107.6(3) . . ?
C5 C4 C3 128.5(3) . . ?
C6 C5 C4 124.1(3) . . ?
C6 C5 C10 118.4(3) . . ?
C4 C5 C10 117.4(3) . . ?
C5 C6 N2 123.4(3) . . ?
C5 C6 C7 128.2(3) . . ?
N2 C6 C7 108.1(3) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.7(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 111.0(3) . . ?
N2 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
C14 C10 C11 116.8(3) . . ?
C14 C10 C5 120.4(3) . . ?
C11 C10 C5 122.8(3) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
N3 C12 C11 124.6(3) . . ?
N3 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
N3 C13 C14 124.3(4) . . ?
N3 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C10 C14 C13 119.7(4) . . ?
C10 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
F1A C15 F1B 87.2(5) . . ?
F1A C15 F3B 28.2(5) . . ?
F1B C15 F3B 110.0(5) . . ?
F1A C15 F3A 112.7(6) . . ?
F1B C15 F3A 27.7(4) . . ?
F3B C15 F3A 129.8(5) . . ?
F1A C15 F2B 128.0(6) . . ?
F1B C15 F2B 107.0(5) . . ?
F3B C15 F2B 103.7(5) . . ?
F3A C15 F2B 82.4(5) . . ?
F1A C15 F2A 104.7(6) . . ?
F1B C15 F2A 120.5(6) . . ?
F3B C15 F2A 78.7(5) . . ?
F3A C15 F2A 101.7(6) . . ?
F2B C15 F2A 25.4(4) . . ?
F1A C15 C16 110.3(5) . . ?
F1B C15 C16 115.0(5) . . ?
F3B C15 C16 112.4(4) . . ?
F3A C15 C16 112.6(5) . . ?
F2B C15 C16 108.0(4) . . ?
F2A C15 C16 114.4(5) . . ?
O1 C16 C17 128.6(3) . . ?
O1 C16 C15 112.8(3) . . ?
C17 C16 C15 118.6(3) . . ?
C16 C17 C16 121.4(5) 2_655 . ?
C16 C17 H17 119.3 2_655 . ?
C16 C17 H17 119.3 . . ?
C1 N1 C4 107.7(3) . . ?
C1 N1 Co1 126.6(2) . . ?
C4 N1 Co1 125.0(2) . . ?
C9 N2 C6 107.1(3) . . ?
C9 N2 Co1 127.2(2) . . ?
C6 N2 Co1 124.6(2) . . ?
C12 N3 C13 115.4(3) . . ?
C16 O1 Co1 123.7(2) . . ?
N1 Co1 N1 91.59(15) 2_655 . ?
N1 Co1 N2 92.11(11) 2_655 . ?
N1 Co1 N2 91.35(11) . . ?
N1 Co1 N2 91.35(11) 2_655 2_655 ?
N1 Co1 N2 92.11(11) . 2_655 ?
N2 Co1 N2 175.03(15) . 2_655 ?
N1 Co1 O1 177.81(10) 2_655 . ?
N1 Co1 O1 87.44(10) . . ?
N2 Co1 O1 85.95(10) . . ?
N2 Co1 O1 90.65(10) 2_655 . ?
N1 Co1 O1 87.44(10) 2_655 2_655 ?
N1 Co1 O1 177.81(10) . 2_655 ?
N2 Co1 O1 90.65(10) . 2_655 ?
N2 Co1 O1 85.95(10) 2_655 2_655 ?
O1 Co1 O1 93.59(13) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 984814'
#######################################################################
#
#                 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_CP7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H62 Cd Cl2 Co2 N12 O6'
_chemical_formula_weight         1444.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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   '

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

_cell_length_a                   9.4261(2)
_cell_length_b                   13.4558(2)
_cell_length_c                   13.9409(2)
_cell_angle_alpha                106.5700(10)
_cell_angle_beta                 106.7170(10)
_cell_angle_gamma                98.3020(10)
_cell_volume                     1573.00(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.95

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             738
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9062
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24944
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         29.32
_reflns_number_total             8347
_reflns_number_gt                7260
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+1.4189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8347
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.6761(2) 0.12626(17) 0.63325(16) 0.0237(4) Uani 1 1 d . . .
H1 H 0.7114 0.1309 0.7043 0.028 Uiso 1 1 calc R . .
C2 C 0.7020(2) 0.05145(18) 0.55011(17) 0.0274(4) Uani 1 1 d . . .
H2 H 0.7566 -0.0001 0.5560 0.033 Uiso 1 1 calc R . .
C3 C 0.6297(2) 0.07014(18) 0.45825(17) 0.0262(4) Uani 1 1 d . . .
H3 H 0.6256 0.0329 0.3897 0.031 Uiso 1 1 calc R . .
C4 C 0.5631(2) 0.15626(16) 0.48734(15) 0.0217(4) Uani 1 1 d . . .
C5 C 0.4788(2) 0.20407(17) 0.42117(15) 0.0230(4) Uani 1 1 d . . .
C6 C 0.4237(2) 0.29234(18) 0.45587(16) 0.0245(4) Uani 1 1 d . . .
C7 C 0.3409(3) 0.3463(2) 0.39222(18) 0.0333(5) Uani 1 1 d . . .
H7 H 0.3101 0.3267 0.3184 0.040 Uiso 1 1 calc R . .
C8 C 0.3159(3) 0.4312(2) 0.4597(2) 0.0379(6) Uani 1 1 d . . .
H8 H 0.2643 0.4806 0.4411 0.045 Uiso 1 1 calc R . .
C9 C 0.3835(3) 0.42993(19) 0.56383(19) 0.0308(5) Uani 1 1 d . . .
H9 H 0.3838 0.4804 0.6255 0.037 Uiso 1 1 calc R . .
C10 C 0.4478(2) 0.15595(18) 0.30442(15) 0.0244(4) Uani 1 1 d . . .
C11 C 0.5648(3) 0.1597(2) 0.26242(18) 0.0341(5) Uani 1 1 d . . .
H11 H 0.6658 0.1909 0.3072 0.041 Uiso 1 1 calc R . .
C12 C 0.5292(3) 0.1163(2) 0.15337(18) 0.0354(5) Uani 1 1 d . . .
H12 H 0.6058 0.1181 0.1237 0.042 Uiso 1 1 calc R . .
C13 C 0.3784(3) 0.07046(19) 0.08905(16) 0.0287(5) Uani 1 1 d . . .
H13 H 0.3554 0.0426 0.0156 0.034 Uiso 1 1 calc R . .
C14 C 0.2991(2) 0.10721(17) 0.23339(15) 0.0230(4) Uani 1 1 d . . .
H14 H 0.2203 0.1043 0.2609 0.028 Uiso 1 1 calc R . .
C15 C 0.8316(2) 0.37764(18) 0.65002(16) 0.0242(4) Uani 1 1 d . . .
H15 H 0.8081 0.3178 0.5894 0.029 Uiso 1 1 calc R . .
C16 C 0.9700(2) 0.45793(19) 0.69520(18) 0.0284(4) Uani 1 1 d . . .
H16 H 1.0510 0.4607 0.6698 0.034 Uiso 1 1 calc R . .
C17 C 0.9617(2) 0.53077(18) 0.78367(17) 0.0261(4) Uani 1 1 d . . .
H17 H 1.0368 0.5920 0.8305 0.031 Uiso 1 1 calc R . .
C18 C 0.8160(2) 0.49470(16) 0.79020(15) 0.0217(4) Uani 1 1 d . . .
C19 C 0.7516(2) 0.54705(16) 0.86172(15) 0.0211(4) Uani 1 1 d . . .
C20 C 0.6004(2) 0.51683(17) 0.85480(16) 0.0228(4) Uani 1 1 d . . .
C21 C 0.5222(3) 0.57602(19) 0.91420(18) 0.0305(5) Uani 1 1 d . . .
H21 H 0.5644 0.6411 0.9702 0.037 Uiso 1 1 calc R . .
C22 C 0.3735(3) 0.5195(2) 0.8736(2) 0.0345(5) Uani 1 1 d . . .
H22 H 0.2946 0.5391 0.8962 0.041 Uiso 1 1 calc R . .
C23 C 0.3617(2) 0.42661(19) 0.79172(19) 0.0301(5) Uani 1 1 d . . .
H23 H 0.2720 0.3735 0.7516 0.036 Uiso 1 1 calc R . .
C24 C -0.1509(2) -0.35514(17) -0.04605(15) 0.0222(4) Uani 1 1 d . . .
C25 C -0.0936(3) -0.36115(18) 0.05522(17) 0.0287(5) Uani 1 1 d . . .
H25 H -0.1088 -0.4269 0.0651 0.034 Uiso 1 1 calc R . .
C26 C -0.0141(3) -0.26893(19) 0.14102(17) 0.0309(5) Uani 1 1 d . . .
H26 H 0.0263 -0.2715 0.2092 0.037 Uiso 1 1 calc R . .
C27 C 0.0042(2) -0.17293(18) 0.12359(16) 0.0263(4) Uani 1 1 d . . .
H27 H 0.0530 -0.1103 0.1820 0.032 Uiso 1 1 calc R . .
C28 C -0.1200(2) -0.25621(17) -0.05661(16) 0.0250(4) Uani 1 1 d . . .
H28 H -0.1527 -0.2518 -0.1246 0.030 Uiso 1 1 calc R . .
C29 C 0.4244(3) 0.17021(19) 0.80858(18) 0.0322(5) Uani 1 1 d . . .
H29 H 0.3881 0.1328 0.8469 0.039 Uiso 1 1 calc R . .
C30 C 0.3223(3) 0.16608(17) 0.71203(18) 0.0272(4) Uani 1 1 d . . .
C31 C 0.1621(3) 0.0970(2) 0.6701(2) 0.0372(5) Uani 1 1 d . . .
H31A H 0.0909 0.1413 0.6683 0.056 Uiso 1 1 calc R . .
H31B H 0.1520 0.0570 0.7159 0.056 Uiso 1 1 calc R . .
H31C H 0.1411 0.0484 0.5993 0.056 Uiso 1 1 calc R . .
C32 C 0.5771(3) 0.22664(17) 0.85157(16) 0.0254(4) Uani 1 1 d . . .
C33 C 0.6766(3) 0.2241(2) 0.95639(18) 0.0351(5) Uani 1 1 d . . .
H33A H 0.7039 0.1568 0.9454 0.053 Uiso 1 1 calc R . .
H33B H 0.6219 0.2329 1.0054 0.053 Uiso 1 1 calc R . .
H33C H 0.7677 0.2811 0.9852 0.053 Uiso 1 1 calc R . .
N1 N 0.59450(19) 0.18985(14) 0.59722(13) 0.0211(3) Uani 1 1 d . . .
N2 N 0.44669(19) 0.34754(14) 0.56253(13) 0.0226(3) Uani 1 1 d . . .
N3 N 0.26353(19) 0.06415(14) 0.12733(13) 0.0227(3) Uani 1 1 d . . .
N4 N 0.73857(18) 0.39887(14) 0.70584(13) 0.0201(3) Uani 1 1 d . . .
N5 N 0.49618(19) 0.42401(14) 0.77860(13) 0.0226(3) Uani 1 1 d . . .
N6 N -0.0448(2) -0.16589(14) 0.02690(13) 0.0234(3) Uani 1 1 d . . .
O1 O 0.64499(16) 0.28072(12) 0.80906(11) 0.0234(3) Uani 1 1 d . . .
O2 O 0.35114(16) 0.21755(12) 0.65336(12) 0.0252(3) Uani 1 1 d . . .
Cl1 Cl -0.09046(6) 0.08481(5) 0.15281(4) 0.03220(13) Uani 1 1 d . . .
Co1 Co 0.54463(3) 0.30941(2) 0.683645(19) 0.01867(7) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.0000 0.0000 0.01876(6) Uani 1 2 d S . .
C34 C 1.0187(4) 0.2171(4) 0.4541(3) 0.0753(11) Uani 1 1 d . . .
H34A H 1.0759 0.1823 0.4139 0.113 Uiso 1 1 calc R . .
H34B H 0.9507 0.1645 0.4650 0.113 Uiso 1 1 calc R . .
H34C H 1.0878 0.2665 0.5219 0.113 Uiso 1 1 calc R . .
O3 O 0.9363(6) 0.2710(9) 0.3995(9) 0.261(4) Uani 1 1 d . . .
H3A H 0.9941 0.3142 0.3879 0.392 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(3) . ?
C1 C2 1.408(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.411(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.394(2) . ?
C4 C5 1.400(3) . ?
C5 C6 1.382(3) . ?
C5 C10 1.492(3) . ?
C6 N2 1.396(3) . ?
C6 C7 1.434(3) . ?
C7 C8 1.355(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.330(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 C14 1.393(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.340(3) . ?
C13 H13 0.9300 . ?
C14 N3 1.343(2) . ?
C14 H14 0.9300 . ?
C15 N4 1.339(3) . ?
C15 C16 1.414(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.426(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(3) . ?
C18 N4 1.396(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.495(3) 1_666 ?
C20 N5 1.394(3) . ?
C20 C21 1.417(3) . ?
C21 C22 1.361(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(3) . ?
C22 H22 0.9300 . ?
C23 N5 1.335(3) . ?
C23 H23 0.9300 . ?
C24 C28 1.379(3) . ?
C24 C25 1.389(3) . ?
C24 C19 1.495(3) 1_444 ?
C25 C26 1.379(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C27 N6 1.329(3) . ?
C27 H27 0.9300 . ?
C28 N6 1.343(3) . ?
C28 H28 0.9300 . ?
C29 C32 1.392(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9300 . ?
C30 O2 1.273(3) . ?
C30 C31 1.504(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O1 1.273(3) . ?
C32 C33 1.505(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
N1 Co1 1.9234(18) . ?
N2 Co1 1.9237(16) . ?
N3 Cd1 2.4570(16) . ?
N4 Co1 1.9271(16) . ?
N5 Co1 1.9302(18) . ?
N6 Cd1 2.3660(17) . ?
O1 Co1 1.9078(14) . ?
O2 Co1 1.9080(14) . ?
Cl1 Cd1 2.5509(5) . ?
Cd1 N6 2.3660(17) 2 ?
Cd1 N3 2.4570(16) 2 ?
Cd1 Cl1 2.5509(5) 2 ?
C34 O3 1.359(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O3 H3A 0.8200 . ?

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
N1 C1 C2 111.52(18) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 106.03(19) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
C2 C3 C4 107.32(19) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 123.12(19) . . ?
N1 C4 C3 108.81(17) . . ?
C5 C4 C3 128.08(19) . . ?
C6 C5 C4 125.07(18) . . ?
C6 C5 C10 117.93(18) . . ?
C4 C5 C10 117.00(19) . . ?
C5 C6 N2 124.53(18) . . ?
C5 C6 C7 127.4(2) . . ?
N2 C6 C7 108.0(2) . . ?
C8 C7 C6 107.3(2) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 111.5(2) . . ?
N2 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
C11 C10 C14 117.74(19) . . ?
C11 C10 C5 121.59(18) . . ?
C14 C10 C5 120.66(18) . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
N3 C13 C12 123.12(19) . . ?
N3 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N3 C14 C10 123.51(19) . . ?
N3 C14 H14 118.2 . . ?
C10 C14 H14 118.2 . . ?
N4 C15 C16 111.26(19) . . ?
N4 C15 H15 124.4 . . ?
C16 C15 H15 124.4 . . ?
C17 C16 C15 106.71(19) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C16 C17 C18 106.87(18) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
C19 C18 N4 123.46(18) . . ?
C19 C18 C17 127.62(19) . . ?
N4 C18 C17 108.75(18) . . ?
C18 C19 C20 125.37(18) . . ?
C18 C19 C24 118.80(18) . 1_666 ?
C20 C19 C24 115.83(18) . 1_666 ?
C19 C20 N5 123.69(19) . . ?
C19 C20 C21 127.6(2) . . ?
N5 C20 C21 108.44(18) . . ?
C22 C21 C20 106.9(2) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C23 107.1(2) . . ?
C21 C22 H22 126.5 . . ?
C23 C22 H22 126.5 . . ?
N5 C23 C22 111.2(2) . . ?
N5 C23 H23 124.4 . . ?
C22 C23 H23 124.4 . . ?
C28 C24 C25 117.78(19) . . ?
C28 C24 C19 122.12(18) . 1_444 ?
C25 C24 C19 120.04(19) . 1_444 ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C25 118.61(19) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N6 C27 C26 122.81(19) . . ?
N6 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N6 C28 C24 122.92(18) . . ?
N6 C28 H28 118.5 . . ?
C24 C28 H28 118.5 . . ?
C32 C29 C30 124.4(2) . . ?
C32 C29 H29 117.8 . . ?
C30 C29 H29 117.8 . . ?
O2 C30 C29 125.6(2) . . ?
O2 C30 C31 114.7(2) . . ?
C29 C30 C31 119.7(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C32 C29 125.81(19) . . ?
O1 C32 C33 114.8(2) . . ?
C29 C32 C33 119.4(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 C4 106.32(17) . . ?
C1 N1 Co1 125.81(14) . . ?
C4 N1 Co1 127.75(14) . . ?
C9 N2 C6 106.59(17) . . ?
C9 N2 Co1 126.63(15) . . ?
C6 N2 Co1 126.75(15) . . ?
C13 N3 C14 117.38(17) . . ?
C13 N3 Cd1 118.42(13) . . ?
C14 N3 Cd1 123.54(13) . . ?
C15 N4 C18 106.40(17) . . ?
C15 N4 Co1 127.32(15) . . ?
C18 N4 Co1 126.05(14) . . ?
C23 N5 C20 106.36(18) . . ?
C23 N5 Co1 127.59(15) . . ?
C20 N5 Co1 125.80(14) . . ?
C27 N6 C28 118.25(18) . . ?
C27 N6 Cd1 121.59(14) . . ?
C28 N6 Cd1 120.16(13) . . ?
C32 O1 Co1 124.17(14) . . ?
C30 O2 Co1 124.56(14) . . ?
O1 Co1 O2 95.00(6) . . ?
O1 Co1 N1 90.53(7) . . ?
O2 Co1 N1 88.34(7) . . ?
O1 Co1 N2 176.46(7) . . ?
O2 Co1 N2 86.86(7) . . ?
N1 Co1 N2 92.55(7) . . ?
O1 Co1 N4 87.30(7) . . ?
O2 Co1 N4 176.77(7) . . ?
N1 Co1 N4 89.37(7) . . ?
N2 Co1 N4 90.97(7) . . ?
O1 Co1 N5 85.37(7) . . ?
O2 Co1 N5 90.25(7) . . ?
N1 Co1 N5 175.53(7) . . ?
N2 Co1 N5 91.61(8) . . ?
N4 Co1 N5 92.20(7) . . ?
N6 Cd1 N6 180.00(13) . 2 ?
N6 Cd1 N3 94.65(6) . . ?
N6 Cd1 N3 85.35(6) 2 . ?
N6 Cd1 N3 85.35(6) . 2 ?
N6 Cd1 N3 94.65(6) 2 2 ?
N3 Cd1 N3 180.00(8) . 2 ?
N6 Cd1 Cl1 89.92(5) . 2 ?
N6 Cd1 Cl1 90.08(5) 2 2 ?
N3 Cd1 Cl1 91.43(4) . 2 ?
N3 Cd1 Cl1 88.57(4) 2 2 ?
N6 Cd1 Cl1 90.08(5) . . ?
N6 Cd1 Cl1 89.92(5) 2 . ?
N3 Cd1 Cl1 88.57(4) . . ?
N3 Cd1 Cl1 91.43(4) 2 . ?
Cl1 Cd1 Cl1 180.00(2) 2 . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C34 O3 H3A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        29.32
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 984815'
#######################################################################
#
#                 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_CP8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H42 Cd Cl2 Co2 F12 N12 O4, C3 H7 N O '
_chemical_formula_sum            'C69 H49 Cd Cl2 Co2 F12 N13 O5'
_chemical_formula_weight         1669.37

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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   '

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

_cell_length_a                   8.7796(4)
_cell_length_b                   16.0109(7)
_cell_length_c                   25.1541(11)
_cell_angle_alpha                83.011(2)
_cell_angle_beta                 82.318(2)
_cell_angle_gamma                79.518(2)
_cell_volume                     3428.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.78

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
Geometrical constraints were apllied on the DMF solvate 
molecule as well as the EADP command.
Furthermore, the EADP command was applied on 3 fluorine 
atoms of an hfac moiety.
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64851
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         29.30
_reflns_number_total             18106
_reflns_number_gt                12716
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0784P)²+20.2471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18106
_refine_ls_number_parameters     903
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.1975
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.104
_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
C1 C -0.0626(8) 1.1092(4) 1.4261(3) 0.0347(14) Uani 1 1 d . . .
H1 H -0.0229 1.1447 1.4454 0.042 Uiso 1 1 calc R . .
C2 C -0.0060(8) 1.0212(4) 1.4251(3) 0.0389(16) Uani 1 1 d . . .
H2 H 0.0782 0.9902 1.4417 0.047 Uiso 1 1 calc R . .
C3 C -0.0985(8) 0.9895(4) 1.3950(3) 0.0335(14) Uani 1 1 d . . .
H3 H -0.0914 0.9331 1.3879 0.040 Uiso 1 1 calc R . .
C4 C -0.2080(7) 1.0617(3) 1.3770(2) 0.0282(12) Uani 1 1 d . . .
C5 C -0.3168(7) 1.0673(3) 1.3403(2) 0.0261(12) Uani 1 1 d . . .
C6 C -0.3902(6) 1.1448(3) 1.3147(2) 0.0222(11) Uani 1 1 d . . .
C7 C -0.4534(7) 1.1564(3) 1.2652(2) 0.0272(12) Uani 1 1 d . . .
H7 H -0.4743 1.1138 1.2465 0.033 Uiso 1 1 calc R . .
C8 C -0.4783(8) 1.2425(4) 1.2499(3) 0.0371(15) Uani 1 1 d . . .
H8 H -0.5216 1.2696 1.2192 0.045 Uiso 1 1 calc R . .
C9 C -0.4260(9) 1.2822(4) 1.2891(3) 0.0349(15) Uani 1 1 d . . .
H9 H -0.4283 1.3406 1.2883 0.042 Uiso 1 1 calc R . .
C10 C -0.3616(7) 0.9882(4) 1.3254(3) 0.0297(13) Uani 1 1 d . . .
C11 C -0.5157(8) 0.9784(4) 1.3342(3) 0.0346(14) Uani 1 1 d . . .
H11 H -0.5911 1.0205 1.3491 0.042 Uiso 1 1 calc R . .
C12 C -0.5578(9) 0.9034(4) 1.3203(3) 0.0407(16) Uani 1 1 d . . .
H12 H -0.6607 0.8945 1.3262 0.049 Uiso 1 1 calc R . .
C13 C -0.4428(8) 0.8444(4) 1.2982(3) 0.0362(15) Uani 1 1 d . . .
H13 H -0.4696 0.7951 1.2887 0.043 Uiso 1 1 calc R . .
C14 C -0.2536(8) 0.9254(4) 1.3026(2) 0.0312(13) Uani 1 1 d . . .
H14 H -0.1497 0.9325 1.2961 0.037 Uiso 1 1 calc R . .
C15 C -0.6116(7) 1.3627(4) 1.4053(2) 0.0296(13) Uani 1 1 d . . .
H15 H -0.6715 1.3202 1.4059 0.036 Uiso 1 1 calc R . .
C16 C -0.6717(8) 1.4484(4) 1.4136(3) 0.0350(14) Uani 1 1 d . . .
H16 H -0.7764 1.4720 1.4206 0.042 Uiso 1 1 calc R . .
C17 C -0.5479(8) 1.4904(4) 1.4094(2) 0.0308(13) Uani 1 1 d . . .
H17 H -0.5525 1.5479 1.4132 0.037 Uiso 1 1 calc R . .
C18 C -0.4101(7) 1.4296(3) 1.3982(2) 0.0255(12) Uani 1 1 d . . .
C19 C -0.2578(7) 1.4435(3) 1.3842(2) 0.0248(12) Uani 1 1 d . . .
C20 C -0.1357(7) 1.3837(3) 1.3639(2) 0.0249(12) Uani 1 1 d . . .
C21 C 0.0158(8) 1.3956(4) 1.3409(3) 0.0340(14) Uani 1 1 d . . .
H21 H 0.0582 1.4450 1.3397 0.041 Uiso 1 1 calc R . .
C22 C 0.0884(8) 1.3214(4) 1.3207(3) 0.0404(16) Uani 1 1 d . . .
H22 H 0.1884 1.3108 1.3026 0.048 Uiso 1 1 calc R . .
C23 C -0.0191(7) 1.2635(4) 1.3328(3) 0.0339(14) Uani 1 1 d . . .
H23 H 0.0009 1.2074 1.3243 0.041 Uiso 1 1 calc R . .
C24 C -0.2265(8) 1.5315(4) 1.3881(2) 0.0279(12) Uani 1 1 d . . .
C25 C -0.2265(10) 1.5615(4) 1.4370(3) 0.0415(17) Uani 1 1 d . . .
H25 H -0.2517 1.5285 1.4689 0.050 Uiso 1 1 calc R . .
C26 C -0.1886(11) 1.6419(4) 1.4383(3) 0.048(2) Uani 1 1 d . . .
H26 H -0.1875 1.6632 1.4710 0.058 Uiso 1 1 calc R . .
C27 C -0.1528(9) 1.6889(4) 1.3904(3) 0.0376(16) Uani 1 1 d . . .
H27 H -0.1265 1.7423 1.3913 0.045 Uiso 1 1 calc R . .
C28 C -0.1912(8) 1.5838(4) 1.3421(2) 0.0311(13) Uani 1 1 d . . .
H28 H -0.1933 1.5641 1.3090 0.037 Uiso 1 1 calc R . .
C29 C -0.2347(10) 1.2662(5) 1.5520(3) 0.0449(18) Uani 1 1 d . . .
C30 C -0.3114(8) 1.2439(4) 1.5064(3) 0.0345(14) Uani 1 1 d . . .
C31 C -0.4367(10) 1.2004(5) 1.5193(3) 0.0504(19) Uani 1 1 d . . .
H31 H -0.4730 1.1881 1.5554 0.060 Uiso 1 1 calc R . .
C32 C -0.5107(8) 1.1743(4) 1.4791(3) 0.0353(14) Uani 1 1 d . . .
C33 C -0.6376(11) 1.1253(7) 1.4962(3) 0.060(2) Uani 1 1 d . . .
C34 C 0.0832(7) 0.5871(4) 0.9737(2) 0.0289(12) Uani 1 1 d . . .
H34 H 0.0876 0.5475 0.9492 0.035 Uiso 1 1 calc R . .
C35 C 0.1534(8) 0.5697(4) 1.0222(3) 0.0323(13) Uani 1 1 d . . .
H35 H 0.2099 0.5178 1.0349 0.039 Uiso 1 1 calc R . .
C36 C 0.1228(7) 0.6427(4) 1.0466(2) 0.0297(13) Uani 1 1 d . . .
H36 H 0.1560 0.6508 1.0789 0.036 Uiso 1 1 calc R . .
C37 C 0.0295(7) 0.7052(3) 1.0134(2) 0.0237(11) Uani 1 1 d . . .
C38 C -0.0439(7) 0.7877(3) 1.0235(2) 0.0250(11) Uani 1 1 d . . .
C39 C -0.1461(7) 0.8396(3) 0.9905(2) 0.0232(11) Uani 1 1 d . . .
C40 C -0.2473(8) 0.9165(4) 1.0023(2) 0.0309(13) Uani 1 1 d . . .
H40 H -0.2514 0.9456 1.0324 0.037 Uiso 1 1 calc R . .
C41 C -0.3386(8) 0.9396(4) 0.9604(3) 0.0322(13) Uani 1 1 d . . .
H41 H -0.4155 0.9876 0.9567 0.039 Uiso 1 1 calc R . .
C42 C -0.2933(7) 0.8776(4) 0.9250(2) 0.0273(12) Uani 1 1 d . . .
H42 H -0.3373 0.8773 0.8933 0.033 Uiso 1 1 calc R . .
C43 C -0.0145(8) 0.8224(4) 1.0729(2) 0.0285(12) Uani 1 1 d . . .
C44 C 0.0564(9) 0.8936(4) 1.0684(3) 0.0398(16) Uani 1 1 d . . .
H44 H 0.0869 0.9201 1.0347 0.048 Uiso 1 1 calc R . .
C45 C 0.0813(10) 0.9249(4) 1.1148(3) 0.0439(18) Uani 1 1 d . . .
H45 H 0.1254 0.9739 1.1128 0.053 Uiso 1 1 calc R . .
C46 C 0.0399(8) 0.8825(4) 1.1642(3) 0.0361(15) Uani 1 1 d . . .
H46 H 0.0615 0.9021 1.1952 0.043 Uiso 1 1 calc R . .
C47 C -0.0572(7) 0.7855(4) 1.1240(2) 0.0283(12) Uani 1 1 d . . .
H47 H -0.1071 0.7384 1.1273 0.034 Uiso 1 1 calc R . .
C48 C -0.3516(7) 0.6768(4) 0.9431(2) 0.0271(12) Uani 1 1 d . . .
H48 H -0.3682 0.7122 0.9707 0.033 Uiso 1 1 calc R . .
C49 C -0.4564(7) 0.6243(4) 0.9339(2) 0.0282(12) Uani 1 1 d . . .
H49 H -0.5517 0.6189 0.9540 0.034 Uiso 1 1 calc R . .
C50 C -0.3906(6) 0.5829(3) 0.8899(2) 0.0218(11) Uani 1 1 d . . .
H50 H -0.4334 0.5443 0.8741 0.026 Uiso 1 1 calc R . .
C51 C -0.2439(6) 0.6099(3) 0.8725(2) 0.0195(10) Uani 1 1 d . . .
C52 C -0.1279(6) 0.5770(3) 0.8338(2) 0.0195(10) Uani 1 1 d . . .
C53 C 0.0245(6) 0.5935(3) 0.8280(2) 0.0206(10) Uani 1 1 d . . .
C54 C 0.1564(7) 0.5546(4) 0.7956(2) 0.0276(12) Uani 1 1 d . . .
H54 H 0.1567 0.5178 0.7697 0.033 Uiso 1 1 calc R . .
C55 C 0.2840(7) 0.5815(4) 0.8098(3) 0.0309(13) Uani 1 1 d . . .
H55 H 0.3874 0.5650 0.7961 0.037 Uiso 1 1 calc R . .
C56 C 0.2291(7) 0.6380(4) 0.8486(3) 0.0287(12) Uani 1 1 d . . .
H56 H 0.2917 0.6663 0.8647 0.034 Uiso 1 1 calc R . .
C57 C -0.3161(7) 0.4814(4) 0.7348(2) 0.0313(13) Uani 1 1 d . . .
H57 H -0.3990 0.4950 0.7141 0.038 Uiso 1 1 calc R . .
C58 C -0.2883(7) 0.5390(4) 0.7678(2) 0.0258(12) Uani 1 1 d . . .
H58 H -0.3515 0.5922 0.7691 0.031 Uiso 1 1 calc R . .
C59 C -0.1650(6) 0.5163(3) 0.7990(2) 0.0212(10) Uani 1 1 d . . .
C60 C -0.0744(7) 0.4352(3) 0.7955(2) 0.0243(11) Uani 1 1 d . . .
H60 H 0.0066 0.4188 0.8169 0.029 Uiso 1 1 calc R . .
C61 C -0.2194(7) 0.4042(4) 0.7333(3) 0.0315(13) Uani 1 1 d . . .
H61 H -0.2378 0.3663 0.7106 0.038 Uiso 1 1 calc R . .
C62 C 0.2858(7) 0.8846(4) 0.8804(3) 0.0361(15) Uani 1 1 d . . .
C63 C 0.1454(7) 0.8482(3) 0.8689(2) 0.0257(12) Uani 1 1 d . . .
C64 C 0.0679(8) 0.8838(4) 0.8250(3) 0.0333(14) Uani 1 1 d . . .
H64 H 0.1014 0.9297 0.8033 0.040 Uiso 1 1 calc R . .
C65 C -0.0582(7) 0.8524(3) 0.8130(2) 0.0251(11) Uani 1 1 d . . .
C66 C -0.1464(8) 0.9022(4) 0.7670(3) 0.0345(14) Uani 1 1 d . . .
N1 N -0.1798(5) 1.1354(3) 1.39620(19) 0.0237(10) Uani 1 1 d . . .
N2 N -0.3731(5) 1.2243(3) 1.32762(18) 0.0207(9) Uani 1 1 d . . .
N3 N -0.2932(7) 0.8541(3) 1.2894(2) 0.0343(12) Uani 1 1 d . . .
N4 N -0.4549(6) 1.3511(3) 1.39638(19) 0.0237(10) Uani 1 1 d . . .
N5 N -0.1527(6) 1.3010(3) 1.35813(19) 0.0239(10) Uani 1 1 d . . .
N6 N -0.1541(7) 1.6613(3) 1.3423(2) 0.0311(11) Uani 1 1 d . . .
N7 N 0.0103(5) 0.6672(3) 0.96781(18) 0.0230(9) Uani 1 1 d . . .
N8 N -0.1772(5) 0.8176(3) 0.94231(19) 0.0237(10) Uani 1 1 d . . .
N9 N -0.0303(6) 0.8143(3) 1.1690(2) 0.0298(11) Uani 1 1 d . . .
N10 N -0.2260(5) 0.6686(3) 0.90700(18) 0.0199(9) Uani 1 1 d . . .
N11 N 0.0743(5) 0.6463(3) 0.85953(19) 0.0207(9) Uani 1 1 d . . .
N12 N -0.0991(6) 0.3801(3) 0.7629(2) 0.0297(11) Uani 1 1 d . . .
O1 O -0.2503(5) 1.2653(2) 1.46058(17) 0.0307(9) Uani 1 1 d . . .
O2 O -0.4789(5) 1.1853(2) 1.42914(16) 0.0267(9) Uani 1 1 d . . .
O3 O 0.1183(4) 0.7869(2) 0.90233(16) 0.0245(8) Uani 1 1 d . . .
O4 O -0.1212(4) 0.7916(2) 0.83724(16) 0.0236(8) Uani 1 1 d . . .
F1 F -0.1079(7) 1.2105(4) 1.5613(2) 0.0829(19) Uani 1 1 d . . .
F2 F -0.3289(7) 1.2722(4) 1.5967(2) 0.0743(16) Uani 1 1 d . . .
F3 F -0.1880(7) 1.3411(3) 1.5398(2) 0.0683(15) Uani 1 1 d . . .
F4 F -0.6596(9) 1.1033(5) 1.5477(3) 0.1123(15) Uani 1 1 d . . .
F5 F -0.7764(9) 1.1805(5) 1.4889(3) 0.1123(15) Uani 1 1 d . . .
F6 F -0.6424(9) 1.0637(5) 1.4687(3) 0.1123(15) Uani 1 1 d . . .
F7 F 0.2698(6) 0.9039(4) 0.9306(2) 0.0673(15) Uani 1 1 d . . .
F8 F 0.3073(6) 0.9558(3) 0.8485(2) 0.0677(15) Uani 1 1 d . . .
F9 F 0.4150(5) 0.8296(3) 0.8728(2) 0.0524(11) Uani 1 1 d . . .
F10 F -0.2626(7) 0.9584(3) 0.78711(19) 0.0698(16) Uani 1 1 d . . .
F11 F -0.0572(6) 0.9419(3) 0.73026(19) 0.0691(16) Uani 1 1 d . . .
F12 F -0.2101(5) 0.8517(3) 0.74185(16) 0.0417(9) Uani 1 1 d . . .
Cl1 Cl 0.1051(2) 0.80733(10) 1.29623(7) 0.0376(4) Uani 1 1 d . . .
Cl2 Cl -0.29640(18) 0.67610(9) 1.22039(6) 0.0327(3) Uani 1 1 d . . .
Co1 Co -0.31490(9) 1.24421(4) 1.39373(3) 0.02099(16) Uani 1 1 d . . .
Co2 Co -0.05540(8) 0.72807(4) 0.90316(3) 0.01903(16) Uani 1 1 d . . .
Cd1 Cd -0.09261(6) 0.74327(3) 1.256286(17) 0.02754(12) Uani 1 1 d . . .
C67 C 0.461(2) 0.7904(12) 1.0697(7) 0.153(3) Uani 1 1 d D . .
H67A H 0.5714 0.7839 1.0598 0.230 Uiso 1 1 calc R . .
H67B H 0.4112 0.8434 1.0525 0.230 Uiso 1 1 calc R . .
H67C H 0.4219 0.7439 1.0584 0.230 Uiso 1 1 calc R . .
C68 C 0.479(2) 0.8600(12) 1.1541(7) 0.153(3) Uani 1 1 d D . .
H68A H 0.4286 0.8641 1.1903 0.230 Uiso 1 1 calc R . .
H68B H 0.4522 0.9134 1.1328 0.230 Uiso 1 1 calc R . .
H68C H 0.5897 0.8471 1.1547 0.230 Uiso 1 1 calc R . .
C69 C 0.370(2) 0.7247(12) 1.1597(8) 0.153(3) Uani 1 1 d D . .
H69 H 0.3453 0.7267 1.1967 0.184 Uiso 1 1 calc R . .
N13 N 0.425(2) 0.7906(10) 1.1302(6) 0.153(3) Uani 1 1 d D . .
O5 O 0.3508(16) 0.6569(8) 1.1377(5) 0.153(3) 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
C1 N1 1.332(8) . ?
C1 C2 1.408(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.377(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.432(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(8) . ?
C4 N1 1.402(7) . ?
C5 C6 1.413(8) . ?
C5 C10 1.497(8) . ?
C6 N2 1.390(6) . ?
C6 C7 1.408(8) . ?
C7 C8 1.372(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.326(7) . ?
C9 H9 0.9300 . ?
C10 C14 1.373(9) . ?
C10 C11 1.376(9) . ?
C11 C12 1.414(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(10) . ?
C12 H12 0.9300 . ?
C13 N3 1.336(9) . ?
C13 H13 0.9300 . ?
C14 N3 1.343(7) . ?
C14 H14 0.9300 . ?
C15 N4 1.346(8) . ?
C15 C16 1.408(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.428(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(8) . ?
C18 N4 1.391(7) . ?
C19 C20 1.388(8) . ?
C19 C24 1.500(7) . ?
C20 N5 1.386(7) . ?
C20 C21 1.414(9) . ?
C21 C22 1.364(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.419(9) . ?
C22 H22 0.9300 . ?
C23 N5 1.334(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(8) . ?
C24 C28 1.377(8) . ?
C25 C26 1.391(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(9) . ?
C26 H26 0.9300 . ?
C27 N6 1.337(8) . ?
C27 H27 0.9300 . ?
C28 N6 1.340(7) . ?
C28 H28 0.9300 . ?
C29 F2 1.305(9) . ?
C29 F1 1.322(9) . ?
C29 F3 1.325(9) . ?
C29 C30 1.513(9) . ?
C30 O1 1.242(8) . ?
C30 C31 1.389(10) . ?
C31 C32 1.414(10) . ?
C31 H31 0.9300 . ?
C32 O2 1.248(8) . ?
C32 C33 1.465(10) . ?
C33 F6 1.281(11) . ?
C33 F4 1.299(10) . ?
C33 F5 1.389(13) . ?
C34 N7 1.325(7) . ?
C34 C35 1.415(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.354(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.433(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.398(8) . ?
C37 N7 1.404(7) . ?
C38 C39 1.395(8) . ?
C38 C43 1.492(8) . ?
C39 N8 1.377(7) . ?
C39 C40 1.418(8) . ?
C40 C41 1.385(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(8) . ?
C41 H41 0.9300 . ?
C42 N8 1.346(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(8) . ?
C43 C47 1.382(8) . ?
C44 C45 1.384(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.377(9) . ?
C45 H45 0.9300 . ?
C46 N9 1.335(8) . ?
C46 H46 0.9300 . ?
C47 N9 1.336(7) . ?
C47 H47 0.9300 . ?
C48 N10 1.329(8) . ?
C48 C49 1.411(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.368(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.429(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(8) . ?
C51 N10 1.397(7) . ?
C52 C53 1.396(7) . ?
C52 C59 1.488(7) . ?
C53 N11 1.388(6) . ?
C53 C54 1.414(8) . ?
C54 C55 1.374(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(8) . ?
C55 H55 0.9300 . ?
C56 N11 1.336(7) . ?
C56 H56 0.9300 . ?
C57 C61 1.369(9) . ?
C57 C58 1.384(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.391(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.399(8) . ?
C60 N12 1.339(7) . ?
C60 H60 0.9300 . ?
C61 N12 1.345(8) . ?
C61 H61 0.9300 . ?
C62 F9 1.311(8) . ?
C62 F7 1.319(8) . ?
C62 F8 1.339(8) . ?
C62 C63 1.530(8) . ?
C63 O3 1.248(7) . ?
C63 C64 1.384(9) . ?
C64 C65 1.378(8) . ?
C64 H64 0.9300 . ?
C65 O4 1.259(7) . ?
C65 C66 1.537(8) . ?
C66 F11 1.310(8) . ?
C66 F10 1.321(8) . ?
C66 F12 1.323(7) . ?
N1 Co1 1.920(5) . ?
N2 Co1 1.882(4) . ?
N3 Cd1 2.403(6) . ?
N4 Co1 1.920(5) . ?
N5 Co1 1.895(5) . ?
N6 Cd1 2.440(5) 1_565 ?
N7 Co2 1.894(4) . ?
N8 Co2 1.916(5) . ?
N9 Cd1 2.389(5) . ?
N10 Co2 1.902(4) . ?
N11 Co2 1.921(4) . ?
N12 Cd1 2.402(5) 2_567 ?
O1 Co1 1.930(4) . ?
O2 Co1 1.925(4) . ?
O3 Co2 1.929(4) . ?
O4 Co2 1.936(4) . ?
Cl1 Cd1 2.5377(15) . ?
Cl2 Cd1 2.5576(14) . ?
Cd1 N12 2.402(5) 2_567 ?
Cd1 N6 2.440(5) 1_545 ?
C67 N13 1.51(2) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 N13 1.50(2) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 O5 1.326(18) . ?
C69 N13 1.340(19) . ?
C69 H69 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
N1 C1 C2 111.9(5) . . ?
N1 C1 H1 124.0 . . ?
C2 C1 H1 124.0 . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 105.4(5) . . ?
C2 C3 H3 127.3 . . ?
C4 C3 H3 127.3 . . ?
C5 C4 N1 120.5(5) . . ?
C5 C4 C3 129.2(5) . . ?
N1 C4 C3 109.8(5) . . ?
C4 C5 C6 124.3(5) . . ?
C4 C5 C10 120.3(5) . . ?
C6 C5 C10 115.4(5) . . ?
N2 C6 C7 108.2(5) . . ?
N2 C6 C5 122.8(5) . . ?
C7 C6 C5 126.9(5) . . ?
C8 C7 C6 106.7(5) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.2(5) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.2(5) . . ?
N2 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C14 C10 C11 119.1(6) . . ?
C14 C10 C5 121.9(6) . . ?
C11 C10 C5 119.0(6) . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 117.9(7) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
N3 C13 C12 123.1(6) . . ?
N3 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N3 C14 C10 122.1(6) . . ?
N3 C14 H14 119.0 . . ?
C10 C14 H14 119.0 . . ?
N4 C15 C16 110.1(5) . . ?
N4 C15 H15 124.9 . . ?
C16 C15 H15 124.9 . . ?
C17 C16 C15 107.3(6) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
C16 C17 C18 107.2(5) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
C19 C18 N4 122.9(5) . . ?
C19 C18 C17 128.7(5) . . ?
N4 C18 C17 107.8(5) . . ?
C18 C19 C20 124.7(5) . . ?
C18 C19 C24 117.1(5) . . ?
C20 C19 C24 118.1(5) . . ?
N5 C20 C19 122.7(5) . . ?
N5 C20 C21 108.3(5) . . ?
C19 C20 C21 128.7(5) . . ?
C22 C21 C20 107.6(5) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
C21 C22 C23 106.3(6) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
N5 C23 C22 110.5(5) . . ?
N5 C23 H23 124.7 . . ?
C22 C23 H23 124.7 . . ?
C25 C24 C28 117.8(5) . . ?
C25 C24 C19 121.6(5) . . ?
C28 C24 C19 120.5(5) . . ?
C24 C25 C26 119.3(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 118.6(6) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N6 C27 C26 123.0(6) . . ?
N6 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N6 C28 C24 123.9(5) . . ?
N6 C28 H28 118.1 . . ?
C24 C28 H28 118.1 . . ?
F2 C29 F1 109.2(6) . . ?
F2 C29 F3 106.3(6) . . ?
F1 C29 F3 105.7(7) . . ?
F2 C29 C30 112.6(7) . . ?
F1 C29 C30 111.7(6) . . ?
F3 C29 C30 111.0(6) . . ?
O1 C30 C31 126.9(6) . . ?
O1 C30 C29 114.7(6) . . ?
C31 C30 C29 118.3(7) . . ?
C30 C31 C32 121.7(7) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
O2 C32 C31 128.1(6) . . ?
O2 C32 C33 113.6(6) . . ?
C31 C32 C33 118.3(6) . . ?
F6 C33 F4 111.8(8) . . ?
F6 C33 F5 103.7(8) . . ?
F4 C33 F5 100.4(9) . . ?
F6 C33 C32 116.7(8) . . ?
F4 C33 C32 114.9(7) . . ?
F5 C33 C32 107.2(7) . . ?
N7 C34 C35 111.3(5) . . ?
N7 C34 H34 124.4 . . ?
C35 C34 H34 124.4 . . ?
C36 C35 C34 107.0(5) . . ?
C36 C35 H35 126.5 . . ?
C34 C35 H35 126.5 . . ?
C35 C36 C37 107.1(5) . . ?
C35 C36 H36 126.4 . . ?
C37 C36 H36 126.4 . . ?
C38 C37 N7 122.9(5) . . ?
C38 C37 C36 129.1(5) . . ?
N7 C37 C36 107.8(5) . . ?
C39 C38 C37 123.9(5) . . ?
C39 C38 C43 117.5(5) . . ?
C37 C38 C43 118.6(5) . . ?
N8 C39 C38 123.6(5) . . ?
N8 C39 C40 108.4(5) . . ?
C38 C39 C40 127.6(5) . . ?
C41 C40 C39 106.7(5) . . ?
C41 C40 H40 126.7 . . ?
C39 C40 H40 126.7 . . ?
C42 C41 C40 106.7(5) . . ?
C42 C41 H41 126.6 . . ?
C40 C41 H41 126.6 . . ?
N8 C42 C41 111.1(5) . . ?
N8 C42 H42 124.5 . . ?
C41 C42 H42 124.5 . . ?
C44 C43 C47 118.0(5) . . ?
C44 C43 C38 120.1(6) . . ?
C47 C43 C38 121.9(5) . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 119.2(6) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
N9 C46 C45 122.2(6) . . ?
N9 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
N9 C47 C43 123.3(5) . . ?
N9 C47 H47 118.4 . . ?
C43 C47 H47 118.4 . . ?
N10 C48 C49 110.8(5) . . ?
N10 C48 H48 124.6 . . ?
C49 C48 H48 124.6 . . ?
C50 C49 C48 106.7(5) . . ?
C50 C49 H49 126.6 . . ?
C48 C49 H49 126.6 . . ?
C49 C50 C51 107.4(5) . . ?
C49 C50 H50 126.3 . . ?
C51 C50 H50 126.3 . . ?
C52 C51 N10 124.3(5) . . ?
C52 C51 C50 127.8(5) . . ?
N10 C51 C50 107.4(5) . . ?
C51 C52 C53 123.5(5) . . ?
C51 C52 C59 118.3(5) . . ?
C53 C52 C59 118.1(5) . . ?
N11 C53 C52 123.3(5) . . ?
N11 C53 C54 108.0(5) . . ?
C52 C53 C54 128.3(5) . . ?
C55 C54 C53 106.9(5) . . ?
C55 C54 H54 126.5 . . ?
C53 C54 H54 126.5 . . ?
C54 C55 C56 107.0(5) . . ?
C54 C55 H55 126.5 . . ?
C56 C55 H55 126.5 . . ?
N11 C56 C55 110.8(5) . . ?
N11 C56 H56 124.6 . . ?
C55 C56 H56 124.6 . . ?
C61 C57 C58 118.8(5) . . ?
C61 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C59 119.3(5) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C58 C59 C60 117.7(5) . . ?
C58 C59 C52 121.2(5) . . ?
C60 C59 C52 121.1(5) . . ?
N12 C60 C59 123.1(5) . . ?
N12 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
N12 C61 C57 123.5(5) . . ?
N12 C61 H61 118.2 . . ?
C57 C61 H61 118.2 . . ?
F9 C62 F7 108.1(6) . . ?
F9 C62 F8 106.4(6) . . ?
F7 C62 F8 107.0(5) . . ?
F9 C62 C63 111.0(5) . . ?
F7 C62 C63 111.2(6) . . ?
F8 C62 C63 112.9(6) . . ?
O3 C63 C64 128.7(5) . . ?
O3 C63 C62 112.0(5) . . ?
C64 C63 C62 119.4(6) . . ?
C65 C64 C63 121.1(6) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
O4 C65 C64 129.1(5) . . ?
O4 C65 C66 113.7(5) . . ?
C64 C65 C66 116.9(5) . . ?
F11 C66 F10 109.1(6) . . ?
F11 C66 F12 106.7(5) . . ?
F10 C66 F12 106.2(6) . . ?
F11 C66 C65 113.1(6) . . ?
F10 C66 C65 109.5(5) . . ?
F12 C66 C65 111.9(5) . . ?
C1 N1 C4 105.5(5) . . ?
C1 N1 Co1 127.2(4) . . ?
C4 N1 Co1 125.7(4) . . ?
C9 N2 C6 107.6(4) . . ?
C9 N2 Co1 127.3(4) . . ?
C6 N2 Co1 124.4(4) . . ?
C13 N3 C14 118.9(6) . . ?
C13 N3 Cd1 121.6(4) . . ?
C14 N3 Cd1 119.4(4) . . ?
C15 N4 C18 107.5(5) . . ?
C15 N4 Co1 126.9(4) . . ?
C18 N4 Co1 124.9(4) . . ?
C23 N5 C20 107.3(5) . . ?
C23 N5 Co1 125.5(4) . . ?
C20 N5 Co1 125.8(4) . . ?
C27 N6 C28 117.3(5) . . ?
C27 N6 Cd1 124.0(4) . 1_565 ?
C28 N6 Cd1 118.7(4) . 1_565 ?
C34 N7 C37 106.7(5) . . ?
C34 N7 Co2 126.5(4) . . ?
C37 N7 Co2 124.7(4) . . ?
C42 N8 C39 107.1(5) . . ?
C42 N8 Co2 127.0(4) . . ?
C39 N8 Co2 125.3(4) . . ?
C46 N9 C47 118.2(5) . . ?
C46 N9 Cd1 119.8(4) . . ?
C47 N9 Cd1 122.0(4) . . ?
C48 N10 C51 107.7(4) . . ?
C48 N10 Co2 125.6(4) . . ?
C51 N10 Co2 126.8(4) . . ?
C56 N11 C53 107.3(4) . . ?
C56 N11 Co2 125.6(4) . . ?
C53 N11 Co2 126.6(4) . . ?
C60 N12 C61 117.5(5) . . ?
C60 N12 Cd1 121.1(4) . 2_567 ?
C61 N12 Cd1 120.2(4) . 2_567 ?
C30 O1 Co1 125.6(4) . . ?
C32 O2 Co1 124.0(4) . . ?
C63 O3 Co2 124.0(4) . . ?
C65 O4 Co2 123.2(4) . . ?
N2 Co1 N5 91.6(2) . . ?
N2 Co1 N1 89.67(19) . . ?
N5 Co1 N1 92.2(2) . . ?
N2 Co1 N4 93.12(19) . . ?
N5 Co1 N4 90.5(2) . . ?
N1 Co1 N4 176.1(2) . . ?
N2 Co1 O2 87.77(19) . . ?
N5 Co1 O2 179.16(19) . . ?
N1 Co1 O2 87.27(19) . . ?
N4 Co1 O2 90.07(19) . . ?
N2 Co1 O1 178.5(2) . . ?
N5 Co1 O1 87.0(2) . . ?
N1 Co1 O1 90.02(19) . . ?
N4 Co1 O1 87.26(19) . . ?
O2 Co1 O1 93.65(18) . . ?
N7 Co2 N10 92.1(2) . . ?
N7 Co2 N8 91.0(2) . . ?
N10 Co2 N8 92.85(19) . . ?
N7 Co2 N11 92.5(2) . . ?
N10 Co2 N11 90.92(19) . . ?
N8 Co2 N11 174.8(2) . . ?
N7 Co2 O3 85.66(19) . . ?
N10 Co2 O3 177.66(18) . . ?
N8 Co2 O3 86.52(18) . . ?
N11 Co2 O3 89.86(18) . . ?
N7 Co2 O4 179.18(18) . . ?
N10 Co2 O4 88.64(17) . . ?
N8 Co2 O4 88.64(18) . . ?
N11 Co2 O4 87.87(18) . . ?
O3 Co2 O4 93.59(16) . . ?
N9 Cd1 N12 91.84(18) . 2_567 ?
N9 Cd1 N3 97.43(18) . . ?
N12 Cd1 N3 170.73(18) 2_567 . ?
N9 Cd1 N6 175.88(16) . 1_545 ?
N12 Cd1 N6 84.99(18) 2_567 1_545 ?
N3 Cd1 N6 85.75(18) . 1_545 ?
N9 Cd1 Cl1 91.90(12) . . ?
N12 Cd1 Cl1 90.80(12) 2_567 . ?
N3 Cd1 Cl1 88.99(13) . . ?
N6 Cd1 Cl1 90.78(12) 1_545 . ?
N9 Cd1 Cl2 90.69(12) . . ?
N12 Cd1 Cl2 89.49(12) 2_567 . ?
N3 Cd1 Cl2 90.30(13) . . ?
N6 Cd1 Cl2 86.65(12) 1_545 . ?
Cl1 Cd1 Cl2 177.38(6) . . ?
N13 C67 H67A 109.5 . . ?
N13 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N13 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O5 C69 N13 121.8(18) . . ?
O5 C69 H69 119.1 . . ?
N13 C69 H69 119.1 . . ?
C69 N13 C68 123.5(16) . . ?
C69 N13 C67 119.9(16) . . ?
C68 N13 C67 115.9(15) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        29.30
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         3.428
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.147
_database_code_depnum_ccdc_archive 'CCDC 984816'
#######################################################################
#
#                 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.
#
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#  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_CP9

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H54 Cd Cl2 Co2 N12 O4, C3 H7 N O'
_chemical_formula_sum            'C69 H61 Cd Cl2 Co2 N13 O5'
_chemical_formula_weight         1453.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   21.3913(5)
_cell_length_b                   14.0119(3)
_cell_length_c                   26.0194(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.7030(10)
_cell_angle_gamma                90.00
_cell_volume                     7728.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8992
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.72

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2968
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9227
_exptl_absorpt_correction_T_max  0.9919
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87748
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         30.07
_reflns_number_total             22479
_reflns_number_gt                13193
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0868P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22479
_refine_ls_number_parameters     814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.36764(16) 0.2616(3) -0.31254(15) 0.0409(10) Uani 1 1 d . . .
H1 H 0.4047 0.2899 -0.2970 0.049 Uiso 1 1 calc R . .
C2 C 0.35116(18) 0.2512(3) -0.36661(15) 0.0410(10) Uani 1 1 d . . .
H2 H 0.3747 0.2703 -0.3924 0.049 Uiso 1 1 calc R . .
C3 C 0.29349(17) 0.2071(3) -0.37351(14) 0.0363(9) Uani 1 1 d . . .
H3 H 0.2698 0.1917 -0.4050 0.044 Uiso 1 1 calc R . .
C4 C 0.27664(16) 0.1894(3) -0.32326(14) 0.0323(8) Uani 1 1 d . . .
C5 C 0.22282(16) 0.1421(3) -0.31053(13) 0.0291(8) Uani 1 1 d . . .
C6 C 0.21188(15) 0.1224(3) -0.26038(14) 0.0316(8) Uani 1 1 d . . .
C7 C 0.16235(17) 0.0644(3) -0.24332(15) 0.0399(10) Uani 1 1 d . . .
H7 H 0.1286 0.0370 -0.2644 0.048 Uiso 1 1 calc R . .
C8 C 0.17449(18) 0.0575(3) -0.19017(16) 0.0420(10) Uani 1 1 d . . .
H8 H 0.1508 0.0244 -0.1685 0.050 Uiso 1 1 calc R . .
C9 C 0.22959(17) 0.1100(3) -0.17525(15) 0.0374(9) Uani 1 1 d . . .
H9 H 0.2481 0.1172 -0.1411 0.045 Uiso 1 1 calc R . .
C10 C 0.17554(16) 0.1107(3) -0.35423(13) 0.0306(8) Uani 1 1 d . . .
C11 C 0.14390(18) 0.1745(3) -0.38859(16) 0.0403(10) Uani 1 1 d . . .
H11 H 0.1522 0.2394 -0.3846 0.048 Uiso 1 1 calc R . .
C12 C 0.09977(17) 0.1434(3) -0.42917(14) 0.0354(9) Uani 1 1 d . . .
H12 H 0.0794 0.1881 -0.4520 0.042 Uiso 1 1 calc R . .
C13 C 0.11631(17) -0.0122(3) -0.40419(14) 0.0327(8) Uani 1 1 d . . .
H13 H 0.1077 -0.0768 -0.4095 0.039 Uiso 1 1 calc R . .
C14 C 0.16085(16) 0.0142(3) -0.36267(14) 0.0323(8) Uani 1 1 d . . .
H14 H 0.1808 -0.0320 -0.3406 0.039 Uiso 1 1 calc R . .
C15 C 0.35702(18) 0.2266(3) -0.10122(14) 0.0403(10) Uani 1 1 d . . .
H15 H 0.3944 0.1951 -0.1051 0.048 Uiso 1 1 calc R . .
C16 C 0.3361(2) 0.2460(4) -0.05362(15) 0.0530(13) Uani 1 1 d . . .
H16 H 0.3568 0.2304 -0.0210 0.064 Uiso 1 1 calc R . .
C17 C 0.2791(2) 0.2926(4) -0.06403(16) 0.0522(12) Uani 1 1 d . . .
H17 H 0.2540 0.3141 -0.0399 0.063 Uiso 1 1 calc R . .
C18 C 0.26600(17) 0.3013(3) -0.11880(14) 0.0353(9) Uani 1 1 d . . .
C19 C 0.21475(16) 0.3465(3) -0.14632(14) 0.0322(8) Uani 1 1 d . . .
C20 C 0.20869(16) 0.3647(3) -0.19952(13) 0.0306(8) Uani 1 1 d . . .
C21 C 0.16323(17) 0.4228(3) -0.23077(15) 0.0381(9) Uani 1 1 d . . .
H21 H 0.1272 0.4494 -0.2203 0.046 Uiso 1 1 calc R . .
C22 C 0.18190(18) 0.4321(3) -0.27808(16) 0.0402(10) Uani 1 1 d . . .
H22 H 0.1615 0.4662 -0.3061 0.048 Uiso 1 1 calc R . .
C23 C 0.23809(17) 0.3800(3) -0.27661(14) 0.0323(8) Uani 1 1 d . . .
H23 H 0.2611 0.3748 -0.3044 0.039 Uiso 1 1 calc R . .
C24 C 0.16346(17) 0.3795(3) -0.11718(14) 0.0344(9) Uani 1 1 d . . .
C25 C 0.1300(2) 0.3165(3) -0.09067(18) 0.0479(11) Uani 1 1 d . . .
H25 H 0.1370 0.2513 -0.0932 0.057 Uiso 1 1 calc R . .
C26 C 0.0863(2) 0.3492(3) -0.06045(18) 0.0471(11) Uani 1 1 d . . .
H26 H 0.0644 0.3049 -0.0431 0.056 Uiso 1 1 calc R . .
C27 C 0.10659(18) 0.5042(3) -0.08062(16) 0.0409(10) Uani 1 1 d . . .
H27 H 0.0990 0.5691 -0.0775 0.049 Uiso 1 1 calc R . .
C28 C 0.15108(19) 0.4743(3) -0.11153(17) 0.0443(11) Uani 1 1 d . . .
H28 H 0.1727 0.5194 -0.1286 0.053 Uiso 1 1 calc R . .
C29 C 0.48180(17) 0.4127(3) -0.19001(16) 0.0438(10) Uani 1 1 d . . .
H29A H 0.4787 0.4444 -0.2230 0.066 Uiso 1 1 calc R . .
H29B H 0.5249 0.3950 -0.1790 0.066 Uiso 1 1 calc R . .
H29C H 0.4677 0.4549 -0.1649 0.066 Uiso 1 1 calc R . .
C30 C 0.44147(16) 0.3252(3) -0.19492(13) 0.0321(8) Uani 1 1 d . . .
C31 C 0.46961(17) 0.2368(3) -0.18698(14) 0.0365(9) Uani 1 1 d . . .
H31 H 0.5133 0.2352 -0.1787 0.044 Uiso 1 1 calc R . .
C32 C 0.43771(16) 0.1496(3) -0.19032(14) 0.0337(9) Uani 1 1 d . . .
C33 C 0.47357(18) 0.0587(3) -0.18248(18) 0.0481(11) Uani 1 1 d . . .
H33A H 0.4610 0.0251 -0.1534 0.072 Uiso 1 1 calc R . .
H33B H 0.5179 0.0723 -0.1760 0.072 Uiso 1 1 calc R . .
H33C H 0.4650 0.0199 -0.2130 0.072 Uiso 1 1 calc R . .
C34 C 0.36687(17) 0.7094(4) 0.20150(16) 0.0488(12) Uani 1 1 d . . .
H34 H 0.4044 0.7361 0.2174 0.059 Uiso 1 1 calc R . .
C35 C 0.3503(2) 0.7005(4) 0.14767(17) 0.0604(14) Uani 1 1 d . . .
H35 H 0.3746 0.7195 0.1224 0.072 Uiso 1 1 calc R . .
C36 C 0.29276(19) 0.6595(3) 0.13927(16) 0.0465(11) Uani 1 1 d . . .
H36 H 0.2696 0.6453 0.1073 0.056 Uiso 1 1 calc R . .
C37 C 0.27452(16) 0.6423(3) 0.18903(14) 0.0354(9) Uani 1 1 d . . .
C38 C 0.22000(16) 0.5947(3) 0.20055(14) 0.0326(8) Uani 1 1 d . . .
C39 C 0.20896(16) 0.5694(3) 0.25047(14) 0.0328(8) Uani 1 1 d . . .
C40 C 0.16149(18) 0.5083(3) 0.26513(16) 0.0400(10) Uani 1 1 d . . .
H40 H 0.1287 0.4811 0.2428 0.048 Uiso 1 1 calc R . .
C41 C 0.17221(19) 0.4965(3) 0.31712(17) 0.0431(10) Uani 1 1 d . . .
H41 H 0.1486 0.4595 0.3372 0.052 Uiso 1 1 calc R . .
C42 C 0.22628(18) 0.5512(3) 0.33502(15) 0.0393(9) Uani 1 1 d . . .
H42 H 0.2442 0.5557 0.3695 0.047 Uiso 1 1 calc R . .
C43 C 0.17209(16) 0.5693(3) 0.15560(14) 0.0341(9) Uani 1 1 d . . .
C44 C 0.16428(17) 0.4786(3) 0.13558(14) 0.0342(9) Uani 1 1 d . . .
H44 H 0.1889 0.4288 0.1508 0.041 Uiso 1 1 calc R . .
C45 C 0.11976(16) 0.4611(3) 0.09266(14) 0.0312(8) Uani 1 1 d . . .
H45 H 0.1154 0.3993 0.0796 0.037 Uiso 1 1 calc R . .
C46 C 0.0907(2) 0.6188(3) 0.08840(18) 0.0571(14) Uani 1 1 d . . .
H46 H 0.0657 0.6676 0.0725 0.069 Uiso 1 1 calc R . .
C47 C 0.1341(2) 0.6406(3) 0.13031(19) 0.0609(15) Uani 1 1 d . . .
H47 H 0.1382 0.7032 0.1420 0.073 Uiso 1 1 calc R . .
C48 C 0.3496(2) 0.6699(4) 0.41211(16) 0.0532(12) Uani 1 1 d . . .
H48 H 0.3879 0.6407 0.4090 0.064 Uiso 1 1 calc R . .
C49 C 0.3245(2) 0.6817(5) 0.45942(18) 0.0766(18) Uani 1 1 d . . .
H49 H 0.3430 0.6619 0.4921 0.092 Uiso 1 1 calc R . .
C50 C 0.2685(2) 0.7272(4) 0.44811(18) 0.0695(16) Uani 1 1 d . . .
H50 H 0.2412 0.7441 0.4715 0.083 Uiso 1 1 calc R . .
C51 C 0.25931(19) 0.7444(3) 0.39370(16) 0.0439(11) Uani 1 1 d . . .
C52 C 0.21072(18) 0.7964(3) 0.36544(17) 0.0419(10) Uani 1 1 d . . .
C53 C 0.20684(17) 0.8184(3) 0.31259(17) 0.0391(10) Uani 1 1 d . . .
C54 C 0.16406(19) 0.8806(3) 0.2820(2) 0.0512(12) Uani 1 1 d . . .
H54 H 0.1289 0.9103 0.2923 0.061 Uiso 1 1 calc R . .
C55 C 0.1841(2) 0.8879(3) 0.2359(2) 0.0529(12) Uani 1 1 d . . .
H55 H 0.1658 0.9249 0.2082 0.063 Uiso 1 1 calc R . .
C56 C 0.23807(18) 0.8297(3) 0.23656(18) 0.0429(10) Uani 1 1 d . . .
H56 H 0.2608 0.8224 0.2088 0.052 Uiso 1 1 calc R . .
C57 C 0.1615(2) 0.8385(4) 0.3943(2) 0.0711(8) Uani 1 1 d . . .
C58 C 0.1129(2) 0.7880(4) 0.4089(2) 0.0711(8) Uani 1 1 d . . .
H58 H 0.1080 0.7240 0.3999 0.085 Uiso 1 1 calc R . .
C59 C 0.0705(2) 0.8316(4) 0.4371(2) 0.0711(8) Uani 1 1 d . . .
H59 H 0.0385 0.7942 0.4475 0.085 Uiso 1 1 calc R . .
C60 C 0.1182(2) 0.9740(4) 0.4348(2) 0.0711(8) Uani 1 1 d . . .
H60 H 0.1208 1.0387 0.4426 0.085 Uiso 1 1 calc R . .
C61 C 0.1630(2) 0.9322(3) 0.4065(2) 0.0711(8) Uani 1 1 d . . .
H61 H 0.1945 0.9703 0.3960 0.085 Uiso 1 1 calc R . .
C62 C 0.47831(17) 0.8598(3) 0.32288(16) 0.0435(10) Uani 1 1 d . . .
H62A H 0.4835 0.8821 0.2888 0.065 Uiso 1 1 calc R . .
H62B H 0.5188 0.8444 0.3416 0.065 Uiso 1 1 calc R . .
H62C H 0.4588 0.9089 0.3410 0.065 Uiso 1 1 calc R . .
C63 C 0.43740(16) 0.7728(3) 0.31849(13) 0.0383(10) Uani 1 1 d . . .
C64 C 0.46555(17) 0.6838(3) 0.32752(16) 0.0451(11) Uani 1 1 d . . .
H64 H 0.5091 0.6822 0.3368 0.054 Uiso 1 1 calc R . .
C65 C 0.43347(18) 0.5964(3) 0.32380(16) 0.0442(11) Uani 1 1 d . . .
C66 C 0.4695(2) 0.5045(3) 0.3319(2) 0.0680(16) Uani 1 1 d . . .
H66A H 0.4574 0.4719 0.3615 0.102 Uiso 1 1 calc R . .
H66B H 0.5139 0.5179 0.3378 0.102 Uiso 1 1 calc R . .
H66C H 0.4602 0.4650 0.3017 0.102 Uiso 1 1 calc R . .
N1 N 0.32338(13) 0.2256(2) -0.28649(11) 0.0306(7) Uani 1 1 d . . .
N2 N 0.25249(13) 0.1486(2) -0.21594(11) 0.0296(7) Uani 1 1 d . . .
N3 N 0.08564(13) 0.0500(2) -0.43644(10) 0.0276(6) Uani 1 1 d . . .
N4 N 0.31563(13) 0.2599(2) -0.14067(11) 0.0317(7) Uani 1 1 d . . .
N5 N 0.25464(12) 0.3386(2) -0.23006(11) 0.0275(6) Uani 1 1 d . . .
N6 N 0.07423(14) 0.4415(2) -0.05513(11) 0.0336(7) Uani 1 1 d . . .
N7 N 0.32167(13) 0.6744(2) 0.22703(11) 0.0332(7) Uani 1 1 d . . .
N8 N 0.24833(13) 0.5959(2) 0.29541(11) 0.0319(7) Uani 1 1 d . . .
N9 N 0.08282(14) 0.5302(2) 0.06940(11) 0.0303(7) Uani 1 1 d . . .
N10 N 0.31046(14) 0.7066(3) 0.37252(12) 0.0393(8) Uani 1 1 d . . .
N11 N 0.25201(13) 0.7865(2) 0.28218(12) 0.0321(7) Uani 1 1 d . . .
N12 N 0.07240(14) 0.9216(2) 0.45020(12) 0.0365(8) Uani 1 1 d . . .
O2 O 0.38214(10) 0.34007(18) -0.20878(9) 0.0305(6) Uani 1 1 d . . .
O1 O 0.37786(11) 0.14018(18) -0.19946(10) 0.0331(6) Uani 1 1 d . . .
O4 O 0.37842(11) 0.7871(2) 0.30520(10) 0.0365(6) Uani 1 1 d . . .
O3 O 0.37340(11) 0.58727(19) 0.31428(10) 0.0388(7) Uani 1 1 d . . .
Cl1 Cl 0.01307(4) 0.15748(7) -0.54971(4) 0.0371(2) Uani 1 1 d . . .
Cl2 Cl 0.01092(4) 0.67153(7) -0.03467(4) 0.0368(2) Uani 1 1 d . . .
Co1 Co 0.31885(2) 0.24191(4) -0.213285(17) 0.02762(12) Uani 1 1 d . . .
Co2 Co 0.31515(2) 0.68965(4) 0.299605(19) 0.03118(13) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.0000 -0.5000 0.02241(9) Uani 1 2 d S . .
Cd2 Cd 0.0000 0.5000 0.0000 0.02354(9) Uani 1 2 d S . .
C67 C 0.0436(4) 0.2734(9) 0.6960(6) 0.211(8) Uani 1 1 d . . .
H67 H 0.0807 0.2381 0.7010 0.253 Uiso 1 1 calc R . .
C68 C -0.0475(3) 0.3299(7) 0.7337(6) 0.250(9) Uani 1 1 d . . .
H68A H -0.0394 0.3933 0.7470 0.376 Uiso 1 1 calc R . .
H68B H -0.0719 0.2955 0.7560 0.376 Uiso 1 1 calc R . .
H68C H -0.0705 0.3333 0.6995 0.376 Uiso 1 1 calc R . .
C69 C 0.0314(5) 0.2427(7) 0.7844(5) 0.218(7) Uani 1 1 d . . .
H69A H 0.0013 0.2528 0.8081 0.327 Uiso 1 1 calc R . .
H69B H 0.0706 0.2727 0.7976 0.327 Uiso 1 1 calc R . .
H69C H 0.0380 0.1754 0.7806 0.327 Uiso 1 1 calc R . .
N13 N 0.0065(3) 0.2854(4) 0.7320(3) 0.108(2) Uani 1 1 d . . .
O5 O 0.0196(4) 0.3229(4) 0.6458(3) 0.159(3) 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
C1 N1 1.335(4) . ?
C1 C2 1.411(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(5) . ?
C3 H3 0.9300 . ?
C4 N1 1.384(4) . ?
C4 C5 1.406(5) . ?
C5 C6 1.384(5) . ?
C5 C10 1.484(5) . ?
C6 N2 1.399(4) . ?
C6 C7 1.451(5) . ?
C7 C8 1.376(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.339(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(5) . ?
C10 C14 1.398(5) . ?
C11 C12 1.388(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.351(5) . ?
C12 H12 0.9300 . ?
C13 N3 1.322(5) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N4 1.346(5) . ?
C15 C16 1.399(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.420(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 N4 1.396(4) . ?
C19 C20 1.397(5) . ?
C19 C24 1.489(5) . ?
C20 N5 1.393(4) . ?
C20 C21 1.434(5) . ?
C21 C22 1.350(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C23 N5 1.347(4) . ?
C23 H23 0.9300 . ?
C24 C28 1.366(6) . ?
C24 C25 1.378(5) . ?
C25 C26 1.378(5) . ?
C25 H25 0.9300 . ?
C26 N6 1.330(5) . ?
C26 H26 0.9300 . ?
C27 N6 1.346(5) . ?
C27 C28 1.390(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.494(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O2 1.289(4) . ?
C30 C31 1.381(5) . ?
C31 C32 1.397(5) . ?
C31 H31 0.9300 . ?
C32 O1 1.277(4) . ?
C32 C33 1.487(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N7 1.337(5) . ?
C34 C35 1.403(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.350(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.422(5) . ?
C36 H36 0.9300 . ?
C37 N7 1.389(4) . ?
C37 C38 1.410(5) . ?
C38 C39 1.397(5) . ?
C38 C43 1.491(5) . ?
C39 N8 1.396(4) . ?
C39 C40 1.419(5) . ?
C40 C41 1.352(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.414(5) . ?
C41 H41 0.9300 . ?
C42 N8 1.344(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(5) . ?
C43 C47 1.396(6) . ?
C44 C45 1.389(5) . ?
C44 H44 0.9300 . ?
C45 N9 1.341(5) . ?
C45 H45 0.9300 . ?
C46 N9 1.340(5) . ?
C46 C47 1.368(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N10 1.340(5) . ?
C48 C49 1.418(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.354(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.423(6) . ?
C50 H50 0.9300 . ?
C51 N10 1.394(5) . ?
C51 C52 1.395(6) . ?
C52 C53 1.401(6) . ?
C52 C57 1.494(5) . ?
C53 N11 1.401(4) . ?
C53 C54 1.426(6) . ?
C54 C55 1.331(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.412(6) . ?
C55 H55 0.9300 . ?
C56 N11 1.330(5) . ?
C56 H56 0.9300 . ?
C57 C61 1.350(6) . ?
C57 C58 1.353(6) . ?
C58 C59 1.382(6) . ?
C58 H58 0.9300 . ?
C59 N12 1.305(5) . ?
C59 H59 0.9300 . ?
C60 N12 1.329(5) . ?
C60 C61 1.410(6) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.496(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 O4 1.279(4) . ?
C63 C64 1.391(6) . ?
C64 C65 1.402(6) . ?
C64 H64 0.9300 . ?
C65 O3 1.282(4) . ?
C65 C66 1.500(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
N1 Co1 1.934(3) . ?
N2 Co1 1.925(3) . ?
N3 Cd1 2.402(3) . ?
N4 Co1 1.917(3) . ?
N5 Co1 1.937(3) . ?
N6 Cd2 2.421(3) . ?
N7 Co2 1.924(3) . ?
N8 Co2 1.934(3) . ?
N9 Cd2 2.392(3) . ?
N10 Co2 1.928(3) . ?
N11 Co2 1.926(3) . ?
N12 Cd1 2.413(3) 1_566 ?
O2 Co1 1.922(2) . ?
O1 Co1 1.906(2) . ?
O4 Co2 1.915(3) . ?
O3 Co2 1.905(3) . ?
Cl1 Cd1 2.5916(9) . ?
Cl2 Cd2 2.5887(9) . ?
Cd1 N3 2.402(3) 3_554 ?
Cd1 N12 2.413(3) 3_565 ?
Cd1 N12 2.413(3) 1_544 ?
Cd1 Cl1 2.5916(9) 3_554 ?
Cd2 N9 2.392(3) 3_565 ?
Cd2 N6 2.421(3) 3_565 ?
Cd2 Cl2 2.5887(9) 3_565 ?
C67 N13 1.317(13) . ?
C67 O5 1.507(16) . ?
C67 H67 0.9300 . ?
C68 N13 1.318(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 N13 1.518(13) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?

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
N1 C1 C2 111.6(3) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 106.1(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 123.3(3) . . ?
N1 C4 C3 108.8(3) . . ?
C5 C4 C3 127.9(3) . . ?
C6 C5 C4 124.3(3) . . ?
C6 C5 C10 118.6(3) . . ?
C4 C5 C10 117.1(3) . . ?
C5 C6 N2 124.2(3) . . ?
C5 C6 C7 128.5(3) . . ?
N2 C6 C7 107.0(3) . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.3(3) . . ?
C7 C8 H8 126.9 . . ?
C9 C8 H8 126.9 . . ?
N2 C9 C8 112.1(3) . . ?
N2 C9 H9 123.9 . . ?
C8 C9 H9 123.9 . . ?
C11 C10 C14 116.4(3) . . ?
C11 C10 C5 122.0(4) . . ?
C14 C10 C5 121.5(3) . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N3 C12 C11 121.8(3) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N3 C13 C14 123.2(4) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C10 119.7(3) . . ?
C13 C14 H14 120.2 . . ?
C10 C14 H14 120.2 . . ?
N4 C15 C16 110.6(3) . . ?
N4 C15 H15 124.7 . . ?
C16 C15 H15 124.7 . . ?
C17 C16 C15 107.3(4) . . ?
C17 C16 H16 126.3 . . ?
C15 C16 H16 126.3 . . ?
C16 C17 C18 106.8(3) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
C19 C18 N4 125.0(3) . . ?
C19 C18 C17 126.6(3) . . ?
N4 C18 C17 108.3(3) . . ?
C18 C19 C20 124.1(3) . . ?
C18 C19 C24 117.8(3) . . ?
C20 C19 C24 118.1(3) . . ?
N5 C20 C19 122.6(3) . . ?
N5 C20 C21 107.6(3) . . ?
C19 C20 C21 129.2(3) . . ?
C22 C21 C20 108.1(3) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
C21 C22 C23 106.4(3) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
N5 C23 C22 111.7(3) . . ?
N5 C23 H23 124.1 . . ?
C22 C23 H23 124.1 . . ?
C28 C24 C25 116.6(3) . . ?
C28 C24 C19 121.6(4) . . ?
C25 C24 C19 121.6(4) . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N6 C26 C25 122.6(4) . . ?
N6 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N6 C27 C28 121.7(4) . . ?
N6 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C24 C28 C27 120.9(4) . . ?
C24 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C31 125.4(3) . . ?
O2 C30 C29 115.3(3) . . ?
C31 C30 C29 119.2(3) . . ?
C30 C31 C32 125.2(3) . . ?
C30 C31 H31 117.4 . . ?
C32 C31 H31 117.4 . . ?
O1 C32 C31 124.8(4) . . ?
O1 C32 C33 115.0(4) . . ?
C31 C32 C33 120.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 111.2(4) . . ?
N7 C34 H34 124.4 . . ?
C35 C34 H34 124.4 . . ?
C36 C35 C34 107.6(4) . . ?
C36 C35 H35 126.2 . . ?
C34 C35 H35 126.2 . . ?
C35 C36 C37 106.3(4) . . ?
C35 C36 H36 126.9 . . ?
C37 C36 H36 126.9 . . ?
N7 C37 C38 123.0(3) . . ?
N7 C37 C36 109.4(3) . . ?
C38 C37 C36 127.5(3) . . ?
C39 C38 C37 124.4(3) . . ?
C39 C38 C43 119.0(3) . . ?
C37 C38 C43 116.6(3) . . ?
N8 C39 C38 123.6(3) . . ?
N8 C39 C40 107.9(3) . . ?
C38 C39 C40 128.3(3) . . ?
C41 C40 C39 108.2(3) . . ?
C41 C40 H40 125.9 . . ?
C39 C40 H40 125.9 . . ?
C40 C41 C42 106.5(4) . . ?
C40 C41 H41 126.7 . . ?
C42 C41 H41 126.7 . . ?
N8 C42 C41 110.8(3) . . ?
N8 C42 H42 124.6 . . ?
C41 C42 H42 124.6 . . ?
C44 C43 C47 116.7(3) . . ?
C44 C43 C38 123.6(3) . . ?
C47 C43 C38 119.6(4) . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
N9 C45 C44 122.3(4) . . ?
N9 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
N9 C46 C47 122.6(4) . . ?
N9 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C43 120.4(4) . . ?
C46 C47 H47 119.8 . . ?
C43 C47 H47 119.8 . . ?
N10 C48 C49 110.6(4) . . ?
N10 C48 H48 124.7 . . ?
C49 C48 H48 124.7 . . ?
C50 C49 C48 107.1(4) . . ?
C50 C49 H49 126.5 . . ?
C48 C49 H49 126.5 . . ?
C49 C50 C51 107.2(4) . . ?
C49 C50 H50 126.4 . . ?
C51 C50 H50 126.4 . . ?
N10 C51 C52 124.0(4) . . ?
N10 C51 C50 108.5(4) . . ?
C52 C51 C50 127.3(4) . . ?
C51 C52 C53 125.0(3) . . ?
C51 C52 C57 117.8(4) . . ?
C53 C52 C57 117.0(4) . . ?
C52 C53 N11 122.0(4) . . ?
C52 C53 C54 129.2(4) . . ?
N11 C53 C54 108.6(4) . . ?
C55 C54 C53 106.9(4) . . ?
C55 C54 H54 126.6 . . ?
C53 C54 H54 126.6 . . ?
C54 C55 C56 107.8(4) . . ?
C54 C55 H55 126.1 . . ?
C56 C55 H55 126.1 . . ?
N11 C56 C55 111.0(4) . . ?
N11 C56 H56 124.5 . . ?
C55 C56 H56 124.5 . . ?
C61 C57 C58 115.9(4) . . ?
C61 C57 C52 120.4(4) . . ?
C58 C57 C52 123.7(4) . . ?
C57 C58 C59 120.1(4) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
N12 C59 C58 124.4(4) . . ?
N12 C59 H59 117.8 . . ?
C58 C59 H59 117.8 . . ?
N12 C60 C61 120.5(4) . . ?
N12 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C57 C61 C60 122.0(4) . . ?
C57 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 C63 C64 125.1(4) . . ?
O4 C63 C62 116.0(4) . . ?
C64 C63 C62 118.8(3) . . ?
C63 C64 C65 125.1(4) . . ?
C63 C64 H64 117.4 . . ?
C65 C64 H64 117.4 . . ?
O3 C65 C64 124.7(4) . . ?
O3 C65 C66 115.1(4) . . ?
C64 C65 C66 120.2(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1 N1 C4 106.4(3) . . ?
C1 N1 Co1 126.0(2) . . ?
C4 N1 Co1 126.7(2) . . ?
C9 N2 C6 107.1(3) . . ?
C9 N2 Co1 126.3(3) . . ?
C6 N2 Co1 125.6(3) . . ?
C13 N3 C12 117.9(3) . . ?
C13 N3 Cd1 120.8(2) . . ?
C12 N3 Cd1 121.0(2) . . ?
C15 N4 C18 106.9(3) . . ?
C15 N4 Co1 126.8(3) . . ?
C18 N4 Co1 125.9(2) . . ?
C23 N5 C20 106.2(3) . . ?
C23 N5 Co1 126.7(2) . . ?
C20 N5 Co1 126.0(2) . . ?
C26 N6 C27 117.6(3) . . ?
C26 N6 Cd2 122.9(2) . . ?
C27 N6 Cd2 119.5(2) . . ?
C34 N7 C37 105.6(3) . . ?
C34 N7 Co2 126.8(3) . . ?
C37 N7 Co2 126.4(2) . . ?
C42 N8 C39 106.5(3) . . ?
C42 N8 Co2 127.3(3) . . ?
C39 N8 Co2 125.9(3) . . ?
C46 N9 C45 117.8(3) . . ?
C46 N9 Cd2 119.1(3) . . ?
C45 N9 Cd2 123.0(3) . . ?
C48 N10 C51 106.5(3) . . ?
C48 N10 Co2 126.8(3) . . ?
C51 N10 Co2 125.7(3) . . ?
C56 N11 C53 105.7(3) . . ?
C56 N11 Co2 126.6(3) . . ?
C53 N11 Co2 127.3(3) . . ?
C59 N12 C60 116.9(4) . . ?
C59 N12 Cd1 125.5(3) . 1_566 ?
C60 N12 Cd1 117.6(3) . 1_566 ?
C30 O2 Co1 124.1(3) . . ?
C32 O1 Co1 125.4(3) . . ?
C63 O4 Co2 124.8(3) . . ?
C65 O3 Co2 125.1(3) . . ?
O1 Co1 N4 91.30(12) . . ?
O1 Co1 O2 94.61(10) . . ?
N4 Co1 O2 87.94(12) . . ?
O1 Co1 N2 88.01(12) . . ?
N4 Co1 N2 90.05(12) . . ?
O2 Co1 N2 176.73(11) . . ?
O1 Co1 N1 88.75(12) . . ?
N4 Co1 N1 178.89(13) . . ?
O2 Co1 N1 90.96(11) . . ?
N2 Co1 N1 91.06(12) . . ?
O1 Co1 N5 175.77(11) . . ?
N4 Co1 N5 90.70(12) . . ?
O2 Co1 N5 89.18(11) . . ?
N2 Co1 N5 88.26(12) . . ?
N1 Co1 N5 89.33(12) . . ?
O3 Co2 O4 94.90(11) . . ?
O3 Co2 N7 88.94(12) . . ?
O4 Co2 N7 90.60(12) . . ?
O3 Co2 N11 175.81(12) . . ?
O4 Co2 N11 88.93(12) . . ?
N7 Co2 N11 89.32(13) . . ?
O3 Co2 N10 90.83(13) . . ?
O4 Co2 N10 88.08(12) . . ?
N7 Co2 N10 178.64(14) . . ?
N11 Co2 N10 90.99(14) . . ?
O3 Co2 N8 87.61(12) . . ?
O4 Co2 N8 177.00(12) . . ?
N7 Co2 N8 91.10(13) . . ?
N11 Co2 N8 88.62(13) . . ?
N10 Co2 N8 90.23(13) . . ?
N3 Cd1 N3 180.00(10) 3_554 . ?
N3 Cd1 N12 90.99(10) 3_554 3_565 ?
N3 Cd1 N12 89.01(10) . 3_565 ?
N3 Cd1 N12 89.01(10) 3_554 1_544 ?
N3 Cd1 N12 90.99(10) . 1_544 ?
N12 Cd1 N12 180.00(12) 3_565 1_544 ?
N3 Cd1 Cl1 88.39(8) 3_554 3_554 ?
N3 Cd1 Cl1 91.61(8) . 3_554 ?
N12 Cd1 Cl1 90.00(8) 3_565 3_554 ?
N12 Cd1 Cl1 90.00(8) 1_544 3_554 ?
N3 Cd1 Cl1 91.61(8) 3_554 . ?
N3 Cd1 Cl1 88.39(8) . . ?
N12 Cd1 Cl1 90.00(8) 3_565 . ?
N12 Cd1 Cl1 90.00(8) 1_544 . ?
Cl1 Cd1 Cl1 180.0 3_554 . ?
N9 Cd2 N9 180.00(10) 3_565 . ?
N9 Cd2 N6 91.65(10) 3_565 3_565 ?
N9 Cd2 N6 88.35(10) . 3_565 ?
N9 Cd2 N6 88.35(10) 3_565 . ?
N9 Cd2 N6 91.65(10) . . ?
N6 Cd2 N6 180.00(10) 3_565 . ?
N9 Cd2 Cl2 90.39(8) 3_565 3_565 ?
N9 Cd2 Cl2 89.61(8) . 3_565 ?
N6 Cd2 Cl2 90.62(8) 3_565 3_565 ?
N6 Cd2 Cl2 89.38(8) . 3_565 ?
N9 Cd2 Cl2 89.61(8) 3_565 . ?
N9 Cd2 Cl2 90.39(8) . . ?
N6 Cd2 Cl2 89.38(8) 3_565 . ?
N6 Cd2 Cl2 90.62(8) . . ?
Cl2 Cd2 Cl2 180.00(4) 3_565 . ?
N13 C67 O5 113.0(9) . . ?
N13 C67 H67 123.5 . . ?
O5 C67 H67 123.5 . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N13 C69 H69A 109.5 . . ?
N13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 N13 C68 134.3(12) . . ?
C67 N13 C69 114.6(9) . . ?
C68 N13 C69 111.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.109

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 0.000 0.000 923 334 ' '
2 0.246 0.500 0.500 923 334 ' '
_platon_squeeze_details          
;
The disordered solvent corresponds to a mixture of DMF, MeOH and H2O.
;
_database_code_depnum_ccdc_archive 'CCDC 984817'
#######################################################################
#
#                 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_CP10

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H42 Cd Cl2 Co2 F12 N12 O4'
_chemical_formula_sum            'C66 H42 Cd Cl2 Co2 F12 N12 O4'
_chemical_formula_weight         1596.28

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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  '

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                   23.1158(7)
_cell_length_b                   25.2786(8)
_cell_length_c                   15.2033(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6850(10)
_cell_angle_gamma                90.00
_cell_volume                     8729.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3192
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
The SQUEEZE command was applied to account for
the highly disordered solvent molecules present in
the channels of the structure.
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60417
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         27.58
_reflns_number_total             9862
_reflns_number_gt                7414
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0710P)²+0.0648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9862
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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 0.22165(13) 0.24543(13) 0.12253(19) 0.0458(8) Uani 1 1 d . . .
H1 H 0.1921 0.2694 0.1283 0.055 Uiso 1 1 calc R . .
C2 C 0.21620(14) 0.20509(13) 0.0582(2) 0.0493(8) Uani 1 1 d . . .
H2 H 0.1832 0.1974 0.0150 0.059 Uiso 1 1 calc R . .
C3 C 0.26910(13) 0.17920(12) 0.07186(19) 0.0450(7) Uani 1 1 d . . .
H3 H 0.2788 0.1508 0.0386 0.054 Uiso 1 1 calc R . .
C4 C 0.30590(12) 0.20294(11) 0.14436(17) 0.0348(6) Uani 1 1 d . . .
C5 C 0.36144(12) 0.18620(11) 0.18883(18) 0.0354(6) Uani 1 1 d . . .
C6 C 0.38906(12) 0.20415(11) 0.27230(19) 0.0391(7) Uani 1 1 d . . .
C7 C 0.44215(14) 0.18605(13) 0.3284(2) 0.0490(8) Uani 1 1 d . . .
H7 H 0.4679 0.1607 0.3137 0.059 Uiso 1 1 calc R . .
C8 C 0.44781(15) 0.21284(14) 0.4071(2) 0.0543(9) Uani 1 1 d . . .
H8 H 0.4773 0.2084 0.4571 0.065 Uiso 1 1 calc R . .
C9 C 0.40060(13) 0.24835(13) 0.39809(19) 0.0451(8) Uani 1 1 d . . .
H9 H 0.3948 0.2724 0.4419 0.054 Uiso 1 1 calc R . .
C10 C 0.39035(12) 0.14385(11) 0.14437(18) 0.0348(6) Uani 1 1 d . . .
C11 C 0.40037(12) 0.15053(10) 0.05735(18) 0.0350(6) Uani 1 1 d . . .
H11 H 0.3887 0.1815 0.0260 0.042 Uiso 1 1 calc R . .
C12 C 0.42796(11) 0.11060(10) 0.01779(18) 0.0332(6) Uani 1 1 d . . .
H12 H 0.4344 0.1154 -0.0403 0.040 Uiso 1 1 calc R . .
C13 C 0.43556(12) 0.05960(11) 0.14361(17) 0.0337(6) Uani 1 1 d . . .
H13 H 0.4478 0.0283 0.1736 0.040 Uiso 1 1 calc R . .
C14 C 0.40813(12) 0.09716(11) 0.18726(18) 0.0369(7) Uani 1 1 d . . .
H14 H 0.4017 0.0910 0.2450 0.044 Uiso 1 1 calc R . .
C15 C 0.24921(14) 0.21655(12) 0.3703(2) 0.0452(8) Uani 1 1 d . . .
H15 H 0.2744 0.1892 0.3614 0.054 Uiso 1 1 calc R . .
C16 C 0.20471(15) 0.21230(13) 0.4212(2) 0.0519(8) Uani 1 1 d . . .
H16 H 0.1952 0.1823 0.4510 0.062 Uiso 1 1 calc R . .
C17 C 0.17765(14) 0.26123(13) 0.4186(2) 0.0476(8) Uani 1 1 d . . .
H17 H 0.1466 0.2705 0.4467 0.057 Uiso 1 1 calc R . .
C18 C 0.20598(13) 0.29459(11) 0.36512(18) 0.0374(7) Uani 1 1 d . . .
C19 C 0.18766(12) 0.34408(11) 0.33181(17) 0.0358(6) Uani 1 1 d . . .
C20 C 0.20734(13) 0.36842(11) 0.26025(19) 0.0390(7) Uani 1 1 d . . .
C21 C 0.18534(14) 0.41435(13) 0.2121(2) 0.0496(8) Uani 1 1 d . . .
H21 H 0.1575 0.4377 0.2267 0.060 Uiso 1 1 calc R . .
C22 C 0.21281(15) 0.41796(14) 0.1401(2) 0.0557(9) Uani 1 1 d . . .
H22 H 0.2060 0.4435 0.0953 0.067 Uiso 1 1 calc R . .
C23 C 0.25252(14) 0.37671(12) 0.14613(19) 0.0461(8) Uani 1 1 d . . .
H23 H 0.2777 0.3708 0.1060 0.055 Uiso 1 1 calc R . .
C24 C 0.14275(12) 0.37248(11) 0.37299(18) 0.0371(7) Uani 1 1 d . . .
C25 C 0.08631(13) 0.38214(12) 0.32570(19) 0.0438(8) Uani 1 1 d . . .
H25 H 0.0745 0.3688 0.2681 0.053 Uiso 1 1 calc R . .
C26 C 0.04801(12) 0.41178(11) 0.36541(19) 0.0373(7) Uani 1 1 d . . .
H26 H 0.0101 0.4173 0.3334 0.045 Uiso 1 1 calc R . .
C27 C 0.11612(13) 0.42234(13) 0.4930(2) 0.0447(8) Uani 1 1 d . . .
H27 H 0.1266 0.4358 0.5507 0.054 Uiso 1 1 calc R . .
C28 C 0.15706(13) 0.39219(13) 0.45816(19) 0.0466(8) Uani 1 1 d . . .
H28 H 0.1939 0.3855 0.4926 0.056 Uiso 1 1 calc R . .
C29 C 0.4269(2) 0.3707(2) 0.1427(3) 0.0940(16) Uani 1 1 d . . .
C30 C 0.39104(15) 0.35699(17) 0.2137(2) 0.0596(9) Uani 1 1 d . . .
C31 C 0.39661(18) 0.38981(18) 0.2892(3) 0.0738(11) Uani 1 1 d . . .
H31 H 0.4205 0.4196 0.2929 0.089 Uiso 1 1 calc R . .
C32 C 0.36705(16) 0.37846(15) 0.3588(2) 0.0573(9) Uani 1 1 d . . .
C33 C 0.3795(2) 0.41187(18) 0.4408(3) 0.0817(13) Uani 1 1 d . . .
N1 N 0.27496(10) 0.24468(9) 0.17419(14) 0.0369(6) Uani 1 1 d . . .
N2 N 0.36502(10) 0.24339(10) 0.31895(15) 0.0409(6) Uani 1 1 d . . .
N3 N 0.44546(9) 0.06581(8) 0.06026(14) 0.0279(5) Uani 1 1 d . . .
N4 N 0.25049(10) 0.26556(9) 0.33615(14) 0.0383(6) Uani 1 1 d . . .
N5 N 0.24989(10) 0.34636(9) 0.21764(14) 0.0382(6) Uani 1 1 d . . .
N6 N 0.56209(9) 0.06724(8) -0.05358(14) 0.0283(5) Uani 1 1 d . . .
O1 O 0.35941(9) 0.31752(9) 0.19491(13) 0.0481(5) Uani 1 1 d . . .
O2 O 0.33093(9) 0.34093(8) 0.36308(13) 0.0434(5) Uani 1 1 d . . .
F1 F 0.46373(17) 0.33339(17) 0.1342(3) 0.1666(17) Uani 1 1 d . . .
F2 F 0.39225(14) 0.37915(16) 0.0646(2) 0.1326(13) Uani 1 1 d . . .
F3 F 0.45829(14) 0.41534(15) 0.1586(2) 0.1320(12) Uani 1 1 d . . .
F4 F 0.33039(16) 0.42495(13) 0.4691(2) 0.1328(12) Uani 1 1 d . . .
F5 F 0.40755(18) 0.38458(13) 0.5099(2) 0.1364(13) Uani 1 1 d . . .
F6 F 0.4079(2) 0.45518(14) 0.4350(2) 0.1588(16) Uani 1 1 d . . .
Cl1 Cl 0.43073(3) 0.00306(2) -0.14980(4) 0.02688(14) Uani 1 1 d . . .
Co2 Co 0.304224(16) 0.291986(15) 0.26734(2) 0.03667(12) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.0000 0.0000 0.01866(8) Uani 1 2 d S . .


_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 N1 1.333(4) . ?
C1 C2 1.402(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.397(3) . ?
C4 C5 1.401(4) . ?
C5 C6 1.387(4) . ?
C5 C10 1.489(3) . ?
C6 N2 1.394(3) . ?
C6 C7 1.433(4) . ?
C7 C8 1.360(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.332(4) . ?
C9 H9 0.9300 . ?
C10 C14 1.374(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9300 . ?
C12 N3 1.329(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.338(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N4 1.346(4) . ?
C15 C16 1.402(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(4) . ?
C18 N4 1.400(3) . ?
C19 C20 1.397(4) . ?
C19 C24 1.492(3) . ?
C20 N5 1.391(3) . ?
C20 C21 1.416(4) . ?
C21 C22 1.366(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9300 . ?
C23 N5 1.341(4) . ?
C23 H23 0.9300 . ?
C24 C28 1.370(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9300 . ?
C26 N6 1.325(3) 8_456 ?
C26 H26 0.9300 . ?
C27 N6 1.343(3) 8_456 ?
C27 C28 1.394(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 F1 1.292(6) . ?
C29 F2 1.322(5) . ?
C29 F3 1.339(6) . ?
C29 C30 1.519(6) . ?
C30 O1 1.239(4) . ?
C30 C31 1.403(5) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 O2 1.274(4) . ?
C32 C33 1.489(5) . ?
C33 F6 1.288(5) . ?
C33 F5 1.322(5) . ?
C33 F4 1.329(5) . ?
N1 Co2 1.881(2) . ?
N2 Co2 1.921(2) . ?
N3 Cd1 2.3717(19) . ?
N4 Co2 1.888(2) . ?
N5 Co2 1.920(2) . ?
N6 C26 1.325(3) 8 ?
N6 C27 1.343(3) 8 ?
N6 Cd1 2.4589(19) . ?
O1 Co2 1.944(2) . ?
O2 Co2 1.923(2) . ?
Cl1 Cd1 2.5307(6) . ?
Cd1 N3 2.3717(19) 5_655 ?
Cd1 N6 2.4589(19) 5_655 ?
Cd1 Cl1 2.5307(6) 5_655 ?

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
N1 C1 C2 110.7(2) . . ?
N1 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2 126.9 . . ?
C1 C2 H2 126.9 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C3 107.9(2) . . ?
N1 C4 C5 123.4(2) . . ?
C3 C4 C5 128.4(2) . . ?
C6 C5 C4 124.6(2) . . ?
C6 C5 C10 118.8(2) . . ?
C4 C5 C10 116.5(2) . . ?
C5 C6 N2 122.6(2) . . ?
C5 C6 C7 129.6(2) . . ?
N2 C6 C7 107.6(2) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.7(3) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 111.6(3) . . ?
N2 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
C14 C10 C11 117.8(2) . . ?
C14 C10 C5 121.5(2) . . ?
C11 C10 C5 120.7(2) . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
N3 C12 C11 122.1(2) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N3 C13 C14 123.3(2) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C10 C14 C13 119.2(2) . . ?
C10 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N4 C15 C16 110.8(3) . . ?
N4 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
C17 C16 C15 106.8(3) . . ?
C17 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C16 C17 C18 107.2(3) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 126.4 . . ?
C19 C18 N4 123.4(3) . . ?
C19 C18 C17 127.3(3) . . ?
N4 C18 C17 108.3(2) . . ?
C18 C19 C20 124.1(2) . . ?
C18 C19 C24 118.1(3) . . ?
C20 C19 C24 117.8(2) . . ?
N5 C20 C19 123.1(2) . . ?
N5 C20 C21 107.8(3) . . ?
C19 C20 C21 128.8(3) . . ?
C22 C21 C20 107.1(3) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C23 107.3(3) . . ?
C21 C22 H22 126.3 . . ?
C23 C22 H22 126.3 . . ?
N5 C23 C22 110.9(3) . . ?
N5 C23 H23 124.6 . . ?
C22 C23 H23 124.6 . . ?
C28 C24 C25 117.7(2) . . ?
C28 C24 C19 120.5(2) . . ?
C25 C24 C19 121.8(2) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N6 C26 C25 123.8(3) 8_456 . ?
N6 C26 H26 118.1 8_456 . ?
C25 C26 H26 118.1 . . ?
N6 C27 C28 122.5(3) 8_456 . ?
N6 C27 H27 118.7 8_456 . ?
C28 C27 H27 118.7 . . ?
C24 C28 C27 119.7(3) . . ?
C24 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
F1 C29 F2 109.2(5) . . ?
F1 C29 F3 106.8(4) . . ?
F2 C29 F3 104.1(5) . . ?
F1 C29 C30 111.2(5) . . ?
F2 C29 C30 110.8(4) . . ?
F3 C29 C30 114.4(4) . . ?
O1 C30 C31 128.8(3) . . ?
O1 C30 C29 113.3(4) . . ?
C31 C30 C29 117.9(4) . . ?
C32 C31 C30 121.1(4) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
O2 C32 C31 127.7(3) . . ?
O2 C32 C33 114.0(4) . . ?
C31 C32 C33 118.2(4) . . ?
F6 C33 F5 108.5(4) . . ?
F6 C33 F4 106.7(4) . . ?
F5 C33 F4 101.2(5) . . ?
F6 C33 C32 116.5(4) . . ?
F5 C33 C32 111.1(4) . . ?
F4 C33 C32 111.6(4) . . ?
C1 N1 C4 107.0(2) . . ?
C1 N1 Co2 126.77(18) . . ?
C4 N1 Co2 126.19(18) . . ?
C9 N2 C6 106.8(2) . . ?
C9 N2 Co2 126.26(19) . . ?
C6 N2 Co2 125.29(18) . . ?
C12 N3 C13 118.0(2) . . ?
C12 N3 Cd1 123.08(16) . . ?
C13 N3 Cd1 118.68(16) . . ?
C15 N4 C18 106.9(2) . . ?
C15 N4 Co2 127.11(19) . . ?
C18 N4 Co2 125.9(2) . . ?
C23 N5 C20 106.9(2) . . ?
C23 N5 Co2 127.14(19) . . ?
C20 N5 Co2 124.84(19) . . ?
C26 N6 C27 117.1(2) 8 8 ?
C26 N6 Cd1 121.78(17) 8 . ?
C27 N6 Cd1 120.26(17) 8 . ?
C30 O1 Co2 123.9(2) . . ?
C32 O2 Co2 124.2(2) . . ?
N1 Co2 N4 90.61(10) . . ?
N1 Co2 N5 92.36(9) . . ?
N4 Co2 N5 91.25(10) . . ?
N1 Co2 N2 91.99(10) . . ?
N4 Co2 N2 93.10(10) . . ?
N5 Co2 N2 173.82(11) . . ?
N1 Co2 O2 177.70(9) . . ?
N4 Co2 O2 87.71(10) . . ?
N5 Co2 O2 86.10(9) . . ?
N2 Co2 O2 89.68(9) . . ?
N1 Co2 O1 88.09(10) . . ?
N4 Co2 O1 178.57(10) . . ?
N5 Co2 O1 89.40(10) . . ?
N2 Co2 O1 86.36(10) . . ?
O2 Co2 O1 93.60(10) . . ?
N3 Cd1 N3 180.00(12) . 5_655 ?
N3 Cd1 N6 91.59(8) . . ?
N3 Cd1 N6 88.41(8) 5_655 . ?
N3 Cd1 N6 88.41(8) . 5_655 ?
N3 Cd1 N6 91.59(8) 5_655 5_655 ?
N6 Cd1 N6 180.00(12) . 5_655 ?
N3 Cd1 Cl1 91.90(5) . . ?
N3 Cd1 Cl1 88.10(5) 5_655 . ?
N6 Cd1 Cl1 89.51(5) . . ?
N6 Cd1 Cl1 90.49(5) 5_655 . ?
N3 Cd1 Cl1 88.10(5) . 5_655 ?
N3 Cd1 Cl1 91.90(5) 5_655 5_655 ?
N6 Cd1 Cl1 90.49(5) . 5_655 ?
N6 Cd1 Cl1 89.51(5) 5_655 5_655 ?
Cl1 Cd1 Cl1 180.00(4) . 5_655 ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        27.58
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.075

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.057 1533 485 ' '
2 0.500 0.500 0.022 1533 485 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 984818'
#######################################################################
#
#                 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_CP11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C134 H116 Br10 Cd5 Co4 N24 O10, 10(C3 H7 N O), 2(C H4 O) '
_chemical_formula_sum            'C166 H194 Br10 Cd5 Co4 N34 O22'
_chemical_formula_weight         4614.37

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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   '

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

_cell_length_a                   12.1312(6)
_cell_length_b                   17.8056(8)
_cell_length_c                   22.2981(10)
_cell_angle_alpha                102.464(2)
_cell_angle_beta                 105.322(2)
_cell_angle_gamma                94.702(2)
_cell_volume                     4486.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.50

_exptl_crystal_description       block
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2302
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            136106
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         29.37
_reflns_number_total             23807
_reflns_number_gt                14876
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0565P)²+12.7016P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23807
_refine_ls_number_parameters     1051
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2957(4) 0.3404(3) 1.2620(2) 0.0272(11) Uani 1 1 d . . .
H1 H -0.3247 0.3812 1.2837 0.033 Uiso 1 1 calc R . .
C2 C -0.2587(5) 0.3416(3) 1.2073(3) 0.0357(13) Uani 1 1 d . . .
H2 H -0.2588 0.3823 1.1873 0.043 Uiso 1 1 calc R . .
C3 C -0.2227(5) 0.2719(3) 1.1895(2) 0.0325(12) Uani 1 1 d . . .
H3 H -0.1940 0.2558 1.1548 0.039 Uiso 1 1 calc R . .
C4 C -0.2375(4) 0.2289(3) 1.2339(2) 0.0241(11) Uani 1 1 d . . .
C5 C -0.2052(4) 0.1567(3) 1.2380(2) 0.0248(11) Uani 1 1 d . . .
C6 C -0.2146(4) 0.1186(3) 1.2854(2) 0.0224(10) Uani 1 1 d . . .
C7 C -0.1795(5) 0.0465(3) 1.2933(3) 0.0324(12) Uani 1 1 d . . .
H7 H -0.1445 0.0145 1.2674 0.039 Uiso 1 1 calc R . .
C8 C -0.2068(4) 0.0327(3) 1.3458(3) 0.0314(12) Uani 1 1 d . . .
H8 H -0.1934 -0.0103 1.3627 0.038 Uiso 1 1 calc R . .
C9 C -0.2586(4) 0.0954(3) 1.3695(2) 0.0274(11) Uani 1 1 d . . .
H9 H -0.2862 0.1001 1.4051 0.033 Uiso 1 1 calc R . .
C10 C -0.1564(5) 0.1179(3) 1.1865(2) 0.0272(11) Uani 1 1 d . . .
C11 C -0.0412(5) 0.1348(3) 1.1906(2) 0.0355(13) Uani 1 1 d . . .
H11 H 0.0091 0.1692 1.2268 0.043 Uiso 1 1 calc R . .
C12 C -0.0014(5) 0.0997(3) 1.1401(2) 0.0350(13) Uani 1 1 d . . .
H12 H 0.0762 0.1121 1.1432 0.042 Uiso 1 1 calc R . .
C13 C -0.2246(5) 0.0636(4) 1.1334(3) 0.0491(17) Uani 1 1 d . . .
H13 H -0.3018 0.0486 1.1298 0.059 Uiso 1 1 calc R . .
C14 C -0.1780(5) 0.0312(4) 1.0851(3) 0.0441(16) Uani 1 1 d . . .
H14 H -0.2261 -0.0050 1.0492 0.053 Uiso 1 1 calc R . .
C15 C -0.3998(4) 0.3888(3) 1.3942(2) 0.0240(11) Uani 1 1 d . . .
H15 H -0.3389 0.3963 1.4314 0.029 Uiso 1 1 calc R . .
C16 C -0.4706(5) 0.4450(3) 1.3797(3) 0.0326(12) Uani 1 1 d . . .
H16 H -0.4655 0.4948 1.4048 0.039 Uiso 1 1 calc R . .
C17 C -0.5485(4) 0.4117(3) 1.3212(3) 0.0313(12) Uani 1 1 d . . .
H17 H -0.6065 0.4350 1.2991 0.038 Uiso 1 1 calc R . .
C18 C -0.5251(4) 0.3351(3) 1.3002(2) 0.0252(11) Uani 1 1 d . . .
C19 C -0.5822(4) 0.2808(3) 1.2429(2) 0.0251(11) Uani 1 1 d . . .
C20 C -0.5586(4) 0.2049(3) 1.2273(2) 0.0270(11) Uani 1 1 d . . .
C21 C -0.6227(5) 0.1428(3) 1.1754(3) 0.0352(13) Uani 1 1 d . . .
H21 H -0.6850 0.1462 1.1417 0.042 Uiso 1 1 calc R . .
C22 C -0.5772(5) 0.0775(3) 1.1836(3) 0.0418(15) Uani 1 1 d . . .
H22 H -0.6020 0.0277 1.1568 0.050 Uiso 1 1 calc R . .
C23 C -0.4855(5) 0.0993(3) 1.2401(3) 0.0324(12) Uani 1 1 d . . .
H23 H -0.4392 0.0653 1.2569 0.039 Uiso 1 1 calc R . .
C24 C -0.6744(4) 0.3060(3) 1.1965(2) 0.0276(11) Uani 1 1 d . . .
C25 C -0.6495(4) 0.3407(3) 1.1510(2) 0.0279(11) Uani 1 1 d . . .
H25 H -0.5752 0.3445 1.1466 0.034 Uiso 1 1 calc R . .
C26 C -0.7350(4) 0.3696(3) 1.1119(2) 0.0279(11) Uani 1 1 d . . .
H26 H -0.7158 0.3934 1.0821 0.033 Uiso 1 1 calc R . .
C27 C -0.8692(5) 0.3290(4) 1.1572(3) 0.0463(16) Uani 1 1 d . . .
H27 H -0.9449 0.3234 1.1593 0.056 Uiso 1 1 calc R . .
C28 C -0.7877(5) 0.2994(4) 1.1983(3) 0.0491(18) Uani 1 1 d . . .
H28 H -0.8092 0.2750 1.2273 0.059 Uiso 1 1 calc R . .
C29 C -0.0925(5) 0.3436(4) 1.5102(3) 0.0417(14) Uani 1 1 d . . .
H29A H -0.0287 0.3273 1.4955 0.063 Uiso 1 1 calc R . .
H29B H -0.0827 0.3368 1.5528 0.063 Uiso 1 1 calc R . .
H29C H -0.0954 0.3974 1.5107 0.063 Uiso 1 1 calc R . .
C30 C -0.2034(4) 0.2954(3) 1.4658(2) 0.0281(11) Uani 1 1 d . . .
C31 C -0.2810(5) 0.2607(3) 1.4906(2) 0.0343(13) Uani 1 1 d . . .
H31 H -0.2618 0.2689 1.5350 0.041 Uiso 1 1 calc R . .
C32 C -0.3858(5) 0.2144(3) 1.4547(2) 0.0286(11) Uani 1 1 d . . .
C33 C -0.4642(5) 0.1792(4) 1.4872(3) 0.0440(15) Uani 1 1 d . . .
H33A H -0.5433 0.1803 1.4650 0.066 Uiso 1 1 calc R . .
H33B H -0.4468 0.2087 1.5309 0.066 Uiso 1 1 calc R . .
H33C H -0.4522 0.1264 1.4864 0.066 Uiso 1 1 calc R . .
C34 C -0.8063(4) 0.4298(3) 0.5878(2) 0.0261(11) Uani 1 1 d . . .
H34 H -0.7798 0.4236 0.5517 0.031 Uiso 1 1 calc R . .
C35 C -0.8605(4) 0.4927(3) 0.6098(3) 0.0301(12) Uani 1 1 d . . .
H35 H -0.8763 0.5343 0.5914 0.036 Uiso 1 1 calc R . .
C36 C -0.8854(5) 0.4809(3) 0.6637(3) 0.0306(12) Uani 1 1 d . . .
H36 H -0.9215 0.5129 0.6889 0.037 Uiso 1 1 calc R . .
C37 C -0.8461(4) 0.4108(3) 0.6741(2) 0.0229(10) Uani 1 1 d . . .
C38 C -0.8461(4) 0.3782(3) 0.7253(2) 0.0254(11) Uani 1 1 d . . .
C39 C -0.8064(4) 0.3087(3) 0.7331(2) 0.0250(11) Uani 1 1 d . . .
C40 C -0.8137(5) 0.2683(3) 0.7814(3) 0.0328(12) Uani 1 1 d . . .
H40 H -0.8394 0.2860 0.8170 0.039 Uiso 1 1 calc R . .
C41 C -0.7756(5) 0.1992(3) 0.7649(3) 0.0359(13) Uani 1 1 d . . .
H41 H -0.7715 0.1602 0.7870 0.043 Uiso 1 1 calc R . .
C42 C -0.7437(5) 0.1975(3) 0.7084(3) 0.0306(12) Uani 1 1 d . . .
H42 H -0.7138 0.1566 0.6876 0.037 Uiso 1 1 calc R . .
C43 C -0.8868(4) 0.4238(3) 0.7782(2) 0.0245(11) Uani 1 1 d . . .
C44 C -0.8079(5) 0.4669(3) 0.8343(2) 0.0303(12) Uani 1 1 d . . .
H44 H -0.7291 0.4663 0.8403 0.036 Uiso 1 1 calc R . .
C45 C -0.8462(4) 0.5107(3) 0.8811(2) 0.0283(11) Uani 1 1 d . . .
H45 H -0.7914 0.5389 0.9187 0.034 Uiso 1 1 calc R . .
C46 C -1.0330(5) 0.4744(4) 0.8216(3) 0.0470(17) Uani 1 1 d . . .
H46 H -1.1111 0.4768 0.8167 0.056 Uiso 1 1 calc R . .
C47 C -1.0020(5) 0.4284(4) 0.7720(3) 0.0500(17) Uani 1 1 d . . .
H47 H -1.0583 0.4008 0.7349 0.060 Uiso 1 1 calc R . .
C48 C -0.6506(5) 0.1404(3) 0.5742(2) 0.0286(11) Uani 1 1 d . . .
H48 H -0.7151 0.1287 0.5384 0.034 Uiso 1 1 calc R . .
C49 C -0.5731(5) 0.0883(3) 0.5898(3) 0.0339(13) Uani 1 1 d . . .
H49 H -0.5768 0.0374 0.5671 0.041 Uiso 1 1 calc R . .
C50 C -0.4919(5) 0.1275(3) 0.6447(3) 0.0337(13) Uani 1 1 d . . .
H50 H -0.4290 0.1080 0.6669 0.040 Uiso 1 1 calc R . .
C51 C -0.5197(4) 0.2031(3) 0.6625(2) 0.0245(11) Uani 1 1 d . . .
C52 C -0.4631(4) 0.2626(3) 0.7171(2) 0.0272(11) Uani 1 1 d . . .
C53 C -0.4910(4) 0.3360(3) 0.7313(2) 0.0271(11) Uani 1 1 d . . .
C54 C -0.4333(5) 0.4003(3) 0.7851(2) 0.0336(13) Uani 1 1 d . . .
H54 H -0.3698 0.3994 0.8191 0.040 Uiso 1 1 calc R . .
C55 C -0.4882(5) 0.4624(3) 0.7773(3) 0.0355(13) Uani 1 1 d . . .
H55 H -0.4696 0.5120 0.8045 0.043 Uiso 1 1 calc R . .
C56 C -0.5790(5) 0.4368(3) 0.7199(2) 0.0291(11) Uani 1 1 d . . .
H56 H -0.6303 0.4684 0.7034 0.035 Uiso 1 1 calc R . .
C57 C -0.3630(4) 0.2445(3) 0.7654(2) 0.0292(12) Uani 1 1 d . . .
C58 C -0.2502(5) 0.2663(4) 0.7688(3) 0.0481(17) Uani 1 1 d . . .
H58 H -0.2328 0.2910 0.7390 0.058 Uiso 1 1 calc R . .
C59 C -0.1620(5) 0.2514(4) 0.8168(3) 0.0472(16) Uani 1 1 d . . .
H59 H -0.0860 0.2667 0.8184 0.057 Uiso 1 1 calc R . .
C60 C -0.2907(5) 0.1949(4) 0.8562(3) 0.0482(17) Uani 1 1 d . . .
H60 H -0.3062 0.1698 0.8863 0.058 Uiso 1 1 calc R . .
C61 C -0.3826(5) 0.2076(4) 0.8102(3) 0.0484(17) Uani 1 1 d . . .
H61 H -0.4579 0.1911 0.8095 0.058 Uiso 1 1 calc R . .
C62 C -0.6150(5) 0.3418(4) 0.4652(3) 0.0420(15) Uani 1 1 d . . .
H62A H -0.6344 0.3924 0.4621 0.063 Uiso 1 1 calc R . .
H62B H -0.6327 0.3082 0.4229 0.063 Uiso 1 1 calc R . .
H62C H -0.5340 0.3463 0.4864 0.063 Uiso 1 1 calc R . .
C63 C -0.6842(5) 0.3081(3) 0.5032(2) 0.0281(11) Uani 1 1 d . . .
C64 C -0.7879(5) 0.2595(3) 0.4708(2) 0.0332(13) Uani 1 1 d . . .
H64 H -0.8111 0.2492 0.4262 0.040 Uiso 1 1 calc R . .
C65 C -0.8598(4) 0.2248(3) 0.4996(2) 0.0303(12) Uani 1 1 d . . .
C66 C -0.9707(5) 0.1739(4) 0.4600(3) 0.0436(15) Uani 1 1 d . . .
H66A H -0.9578 0.1207 0.4511 0.065 Uiso 1 1 calc R . .
H66B H -0.9982 0.1887 0.4204 0.065 Uiso 1 1 calc R . .
H66C H -1.0272 0.1796 0.4832 0.065 Uiso 1 1 calc R . .
C82 C 0.0003(7) 0.0855(4) 0.8073(3) 0.065(2) Uani 1 1 d . . .
H82A H -0.0791 0.0707 0.8046 0.098 Uiso 1 1 calc R . .
H82B H 0.0405 0.0414 0.8088 0.098 Uiso 1 1 calc R . .
H82C H 0.0042 0.1039 0.7704 0.098 Uiso 1 1 calc R . .
N1 N -0.2839(3) 0.2733(2) 1.27857(18) 0.0209(8) Uani 1 1 d . . .
N2 N -0.2633(3) 0.1478(2) 1.33399(18) 0.0197(8) Uani 1 1 d . . .
N3 N -0.0686(4) 0.0490(2) 1.08735(19) 0.0263(9) Uani 1 1 d . . .
N4 N -0.4316(3) 0.3231(2) 1.34723(18) 0.0207(8) Uani 1 1 d . . .
N5 N -0.4729(3) 0.1750(2) 1.26695(19) 0.0222(9) Uani 1 1 d . . .
N6 N -0.8446(4) 0.3650(2) 1.1147(2) 0.0257(9) Uani 1 1 d . . .
N7 N -0.7977(3) 0.3800(2) 0.62539(18) 0.0213(8) Uani 1 1 d . . .
N8 N -0.7619(3) 0.2622(2) 0.68864(18) 0.0222(9) Uani 1 1 d . . .
N9 N -0.9574(4) 0.5153(2) 0.87585(19) 0.0262(9) Uani 1 1 d . . .
N10 N -0.6195(3) 0.2093(2) 0.61751(19) 0.0227(9) Uani 1 1 d . . .
N11 N -0.5829(3) 0.3620(2) 0.69193(18) 0.0213(9) Uani 1 1 d . . .
N12 N -0.1815(4) 0.2164(3) 0.8604(2) 0.0308(10) Uani 1 1 d . . .
O1 O -0.4233(3) 0.19702(19) 1.39363(16) 0.0249(7) Uani 1 1 d . . .
O2 O -0.2172(3) 0.29332(19) 1.40674(15) 0.0232(7) Uani 1 1 d . . .
O3 O -0.8384(3) 0.23182(19) 0.56010(16) 0.0257(8) Uani 1 1 d . . .
O4 O -0.6406(3) 0.32986(19) 0.56372(15) 0.0246(7) Uani 1 1 d . . .
O10 O 0.0522(4) 0.1452(3) 0.8634(2) 0.0494(11) Uani 1 1 d . . .
H10 H 0.1215 0.1430 0.8759 0.074 Uiso 1 1 calc R . .
Co1 Co -0.34777(5) 0.23532(4) 1.33901(3) 0.01793(14) Uani 1 1 d . . .
Co2 Co -0.70732(5) 0.29546(4) 0.62327(3) 0.01913(14) Uani 1 1 d . . .
Br1 Br -0.17182(5) 0.05434(3) 0.92300(3) 0.03284(13) Uani 1 1 d . . .
Br2 Br 0.13363(4) 0.14512(3) 1.02636(2) 0.02445(11) Uani 1 1 d . . .
Br3 Br 0.09779(4) 0.32805(3) 0.94653(2) 0.02715(12) Uani 1 1 d . . .
Br4 Br -0.13558(4) 0.27766(3) 1.03150(2) 0.02843(12) Uani 1 1 d . . .
Br5 Br -0.83848(4) 0.54359(3) 1.04967(2) 0.02558(11) Uani 1 1 d . . .
Cd1 Cd 0.0000 0.0000 1.0000 0.02175(11) Uani 1 2 d S . .
Cd2 Cd -0.03449(3) 0.19609(2) 0.945882(17) 0.02507(9) Uani 1 1 d . . .
Cd3 Cd -0.98638(3) 0.411052(19) 1.038479(16) 0.02095(9) Uani 1 1 d . . .
C67 C 0.3494(6) 0.1732(4) 0.9545(4) 0.0551(18) Uani 1 1 d . . .
H67 H 0.3208 0.2121 0.9786 0.066 Uiso 1 1 calc R . .
C68 C 0.5023(8) 0.0971(5) 0.9476(5) 0.090(3) Uani 1 1 d . . .
H68A H 0.4873 0.0482 0.9577 0.134 Uiso 1 1 calc R . .
H68B H 0.5843 0.1127 0.9587 0.134 Uiso 1 1 calc R . .
H68C H 0.4688 0.0917 0.9025 0.134 Uiso 1 1 calc R . .
C69 C 0.5096(9) 0.1887(6) 1.0510(4) 0.100(3) Uani 1 1 d . . .
H69A H 0.4771 0.2344 1.0649 0.150 Uiso 1 1 calc R . .
H69B H 0.5909 0.2027 1.0576 0.150 Uiso 1 1 calc R . .
H69C H 0.4983 0.1518 1.0752 0.150 Uiso 1 1 calc R . .
N13 N 0.4530(5) 0.1543(4) 0.9830(3) 0.0570(15) Uani 1 1 d . . .
O5 O 0.2908(4) 0.1428(3) 0.8993(2) 0.0648(14) Uani 1 1 d . . .
C70 C 0.2767(7) 0.1589(4) 0.3203(4) 0.062(2) Uani 1 1 d . . .
H70 H 0.3505 0.1747 0.3185 0.075 Uiso 1 1 calc R . .
C71 C 0.3431(8) 0.0410(6) 0.3358(6) 0.108(4) Uani 1 1 d . . .
H71A H 0.3154 -0.0067 0.3030 0.162 Uiso 1 1 calc R . .
H71B H 0.3614 0.0298 0.3772 0.162 Uiso 1 1 calc R . .
H71C H 0.4111 0.0667 0.3302 0.162 Uiso 1 1 calc R . .
C72 C 0.1473(8) 0.0588(6) 0.3356(6) 0.111(4) Uani 1 1 d . . .
H72A H 0.0969 0.0976 0.3359 0.166 Uiso 1 1 calc R . .
H72B H 0.1594 0.0417 0.3746 0.166 Uiso 1 1 calc R . .
H72C H 0.1127 0.0154 0.2995 0.166 Uiso 1 1 calc R . .
N14 N 0.2549(5) 0.0908(4) 0.3310(3) 0.0658(17) Uani 1 1 d . . .
O6 O 0.2024(5) 0.2044(3) 0.3123(2) 0.0674(14) Uani 1 1 d . . .
C73 C 0.7826(10) 0.1026(6) 0.5753(7) 0.125(5) Uani 1 1 d D . .
H73 H 0.7265 0.1291 0.5881 0.150 Uiso 1 1 calc R . .
C74 C 0.9766(8) 0.0841(6) 0.5901(6) 0.110(4) Uani 1 1 d . . .
H74A H 1.0009 0.0598 0.6249 0.165 Uiso 1 1 calc R . .
H74B H 1.0420 0.1155 0.5869 0.165 Uiso 1 1 calc R . .
H74C H 0.9441 0.0447 0.5508 0.165 Uiso 1 1 calc R . .
C75 C 0.9179(11) 0.2133(8) 0.6403(4) 0.164(7) Uani 1 1 d . . .
H75A H 0.8493 0.2374 0.6329 0.245 Uiso 1 1 calc R . .
H75B H 0.9762 0.2412 0.6282 0.245 Uiso 1 1 calc R . .
H75C H 0.9457 0.2140 0.6850 0.245 Uiso 1 1 calc R . .
N15 N 0.8912(5) 0.1321(4) 0.6016(3) 0.0696(19) Uani 1 1 d . . .
O7 O 0.7512(12) 0.0384(7) 0.5324(6) 0.238(7) Uani 1 1 d D . .
C76 C 0.5657(9) 0.3807(6) 1.0430(5) 0.0942(12) Uani 1 1 d D . .
H76 H 0.6322 0.3572 1.0496 0.113 Uiso 1 1 calc R . .
C77 C 0.4050(8) 0.4118(6) 0.9680(5) 0.0942(12) Uani 1 1 d D . .
H77A H 0.3391 0.3757 0.9399 0.141 Uiso 1 1 calc R . .
H77B H 0.4214 0.4520 0.9477 0.141 Uiso 1 1 calc R . .
H77C H 0.3889 0.4345 1.0073 0.141 Uiso 1 1 calc R . .
C78 C 0.5450(8) 0.3295(6) 0.9347(5) 0.0942(12) Uani 1 1 d . . .
H78A H 0.4852 0.2900 0.9049 0.141 Uiso 1 1 calc R . .
H78B H 0.6073 0.3055 0.9555 0.141 Uiso 1 1 calc R . .
H78C H 0.5730 0.3633 0.9121 0.141 Uiso 1 1 calc R . .
N16 N 0.5001(7) 0.3729(5) 0.9810(4) 0.0942(12) Uani 1 1 d D . .
O8 O 0.5422(6) 0.4161(4) 1.0894(3) 0.0942(12) Uani 1 1 d . . .
C79 C 0.8715(10) 0.5556(8) 0.5738(6) 0.1262(17) Uani 1 1 d D . .
H79 H 0.9199 0.5619 0.5486 0.151 Uiso 1 1 calc R . .
C80 C 0.9862(9) 0.6683(8) 0.6560(6) 0.1262(17) Uani 1 1 d . . .
H80A H 1.0382 0.6636 0.6953 0.189 Uiso 1 1 calc R . .
H80B H 0.9547 0.7160 0.6635 0.189 Uiso 1 1 calc R . .
H80C H 1.0274 0.6684 0.6246 0.189 Uiso 1 1 calc R . .
C81 C 0.8287(9) 0.5726(8) 0.6642(5) 0.1262(17) Uani 1 1 d . . .
H81A H 0.8125 0.5173 0.6467 0.189 Uiso 1 1 calc R . .
H81B H 0.7575 0.5939 0.6584 0.189 Uiso 1 1 calc R . .
H81C H 0.8688 0.5837 0.7091 0.189 Uiso 1 1 calc R . .
N17 N 0.8964(8) 0.6054(7) 0.6332(5) 0.1262(17) Uani 1 1 d . . .
O9 O 0.7850(6) 0.5008(5) 0.5508(4) 0.1262(17) Uani 1 1 d D . .
C83 C 0.6612(11) 0.3947(9) 0.6325(6) 0.158(3) Uani 1 1 d . . .
H83A H 0.6549 0.4246 0.6724 0.237 Uiso 1 1 calc R . .
H83B H 0.6322 0.3410 0.6268 0.237 Uiso 1 1 calc R . .
H83C H 0.6170 0.4136 0.5978 0.237 Uiso 1 1 calc R . .
O11 O 0.7691(7) 0.4012(6) 0.6330(4) 0.158(3) Uani 1 1 d . . .
H11A H 0.7731 0.3865 0.5962 0.237 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.333(6) . ?
C1 C2 1.410(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.414(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(7) . ?
C4 N1 1.401(6) . ?
C5 C6 1.397(7) . ?
C5 C10 1.495(6) . ?
C6 N2 1.393(6) . ?
C6 C7 1.417(7) . ?
C7 C8 1.362(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(7) . ?
C8 H8 0.9300 . ?
C9 N2 1.343(6) . ?
C9 H9 0.9300 . ?
C10 C13 1.370(7) . ?
C10 C11 1.378(7) . ?
C11 C12 1.389(7) . ?
C11 H11 0.9300 . ?
C12 N3 1.332(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9300 . ?
C14 N3 1.325(7) . ?
C14 H14 0.9300 . ?
C15 N4 1.341(6) . ?
C15 C16 1.406(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.419(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(7) . ?
C18 N4 1.393(6) . ?
C19 C20 1.393(7) . ?
C19 C24 1.481(7) . ?
C20 N5 1.397(6) . ?
C20 C21 1.414(7) . ?
C21 C22 1.355(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(8) . ?
C22 H22 0.9300 . ?
C23 N5 1.329(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(7) . ?
C24 C28 1.382(7) . ?
C25 C26 1.379(7) . ?
C25 H25 0.9300 . ?
C26 N6 1.345(6) . ?
C26 H26 0.9300 . ?
C27 N6 1.334(7) . ?
C27 C28 1.381(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.505(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O2 1.275(6) . ?
C30 C31 1.378(8) . ?
C31 C32 1.393(8) . ?
C31 H31 0.9300 . ?
C32 O1 1.275(6) . ?
C32 C33 1.511(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N7 1.338(6) . ?
C34 C35 1.409(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.414(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(7) . ?
C37 N7 1.399(6) . ?
C38 C39 1.391(7) . ?
C38 C43 1.501(6) . ?
C39 N8 1.401(6) . ?
C39 C40 1.435(7) . ?
C40 C41 1.361(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.408(7) . ?
C41 H41 0.9300 . ?
C42 N8 1.333(6) . ?
C42 H42 0.9300 . ?
C43 C47 1.378(8) . ?
C43 C44 1.380(7) . ?
C44 C45 1.370(7) . ?
C44 H44 0.9300 . ?
C45 N9 1.335(6) . ?
C45 H45 0.9300 . ?
C46 N9 1.326(7) . ?
C46 C47 1.385(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N10 1.342(6) . ?
C48 C49 1.405(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.356(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.414(7) . ?
C50 H50 0.9300 . ?
C51 N10 1.383(6) . ?
C51 C52 1.400(7) . ?
C52 C53 1.369(7) . ?
C52 C57 1.504(7) . ?
C53 N11 1.404(7) . ?
C53 C54 1.439(7) . ?
C54 C55 1.356(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.407(7) . ?
C55 H55 0.9300 . ?
C56 N11 1.335(6) . ?
C56 H56 0.9300 . ?
C57 C61 1.367(8) . ?
C57 C58 1.369(8) . ?
C58 C59 1.387(8) . ?
C58 H58 0.9300 . ?
C59 N12 1.321(7) . ?
C59 H59 0.9300 . ?
C60 N12 1.323(7) . ?
C60 C61 1.373(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.516(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 O4 1.271(6) . ?
C63 C64 1.388(8) . ?
C64 C65 1.390(8) . ?
C64 H64 0.9300 . ?
C65 O3 1.280(6) . ?
C65 C66 1.496(7) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C82 O10 1.411(8) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
N1 Co1 1.932(4) . ?
N2 Co1 1.933(4) . ?
N3 Cd1 2.343(4) . ?
N4 Co1 1.935(4) . ?
N5 Co1 1.934(4) . ?
N6 Cd3 2.409(4) . ?
N7 Co2 1.933(4) . ?
N8 Co2 1.932(4) . ?
N9 Cd3 2.363(4) 2_367 ?
N10 Co2 1.938(4) . ?
N11 Co2 1.931(4) . ?
N12 Cd2 2.356(4) . ?
O1 Co1 1.906(3) . ?
O2 Co1 1.911(3) . ?
O3 Co2 1.905(3) . ?
O4 Co2 1.906(3) . ?
O10 H10 0.8200 . ?
Br1 Cd1 2.7176(5) . ?
Br1 Cd2 2.7770(6) . ?
Br2 Cd2 2.6974(6) . ?
Br2 Cd1 2.7936(5) . ?
Br3 Cd2 2.7296(6) . ?
Br3 Cd3 2.7343(6) 1_655 ?
Br4 Cd2 2.7550(6) . ?
Br4 Cd3 2.8157(6) 1_655 ?
Br5 Cd3 2.7687(6) . ?
Br5 Cd3 2.7910(6) 2_367 ?
Cd1 N3 2.343(4) 2_557 ?
Cd1 Br1 2.7176(5) 2_557 ?
Cd1 Br2 2.7936(5) 2_557 ?
Cd3 N9 2.363(4) 2_367 ?
Cd3 Br3 2.7343(6) 1_455 ?
Cd3 Br5 2.7910(6) 2_367 ?
Cd3 Br4 2.8157(6) 1_455 ?
C67 O5 1.224(8) . ?
C67 N13 1.354(9) . ?
C67 H67 0.9300 . ?
C68 N13 1.422(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 N13 1.458(10) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O6 1.264(8) . ?
C70 N14 1.304(9) . ?
C70 H70 0.9300 . ?
C71 N14 1.441(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 N14 1.420(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 O7 1.277(12) . ?
C73 N15 1.304(11) . ?
C73 H73 0.9300 . ?
C74 N15 1.437(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 N15 1.475(14) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 O8 1.206(11) . ?
C76 N16 1.371(10) . ?
C76 H76 0.9300 . ?
C77 N16 1.392(8) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 N16 1.407(11) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 O9 1.283(11) . ?
C79 N17 1.367(15) . ?
C79 H79 0.9300 . ?
C80 N17 1.401(14) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 N17 1.373(13) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C83 O11 1.301(13) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
O11 H11A 0.8200 . ?

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
N1 C1 C2 111.2(4) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 107.0(5) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.7(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
C5 C4 N1 122.9(4) . . ?
C5 C4 C3 127.8(5) . . ?
N1 C4 C3 109.2(4) . . ?
C4 C5 C6 125.8(4) . . ?
C4 C5 C10 115.7(4) . . ?
C6 C5 C10 118.5(4) . . ?
N2 C6 C5 123.3(4) . . ?
N2 C6 C7 108.4(4) . . ?
C5 C6 C7 128.3(4) . . ?
C8 C7 C6 107.3(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.0(5) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 111.0(4) . . ?
N2 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
C13 C10 C11 117.5(5) . . ?
C13 C10 C5 121.0(5) . . ?
C11 C10 C5 121.5(4) . . ?
C10 C11 C12 119.1(5) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N3 C12 C11 123.4(5) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C10 C13 C14 119.7(5) . . ?
C10 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N3 C14 C13 123.4(5) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N4 C15 C16 111.0(4) . . ?
N4 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
C17 C16 C15 106.3(5) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 C18 107.9(5) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
C19 C18 N4 124.8(4) . . ?
C19 C18 C17 127.5(5) . . ?
N4 C18 C17 107.8(4) . . ?
C18 C19 C20 124.1(5) . . ?
C18 C19 C24 117.1(4) . . ?
C20 C19 C24 118.8(4) . . ?
C19 C20 N5 123.8(4) . . ?
C19 C20 C21 127.8(5) . . ?
N5 C20 C21 107.8(4) . . ?
C22 C21 C20 107.6(5) . . ?
C22 C21 H21 126.2 . . ?
C20 C21 H21 126.2 . . ?
C21 C22 C23 106.7(5) . . ?
C21 C22 H22 126.6 . . ?
C23 C22 H22 126.6 . . ?
N5 C23 C22 111.4(5) . . ?
N5 C23 H23 124.3 . . ?
C22 C23 H23 124.3 . . ?
C25 C24 C28 116.8(5) . . ?
C25 C24 C19 121.1(5) . . ?
C28 C24 C19 122.1(5) . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
N6 C26 C25 123.4(5) . . ?
N6 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N6 C27 C28 123.3(5) . . ?
N6 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C27 C28 C24 120.1(5) . . ?
C27 C28 H28 119.9 . . ?
C24 C28 H28 119.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C31 126.0(5) . . ?
O2 C30 C29 114.0(5) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 125.4(5) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 H31 117.3 . . ?
O1 C32 C31 124.7(5) . . ?
O1 C32 C33 114.5(5) . . ?
C31 C32 C33 120.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 111.3(4) . . ?
N7 C34 H34 124.4 . . ?
C35 C34 H34 124.4 . . ?
C36 C35 C34 106.6(5) . . ?
C36 C35 H35 126.7 . . ?
C34 C35 H35 126.7 . . ?
C35 C36 C37 107.3(4) . . ?
C35 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
C38 C37 N7 123.4(4) . . ?
C38 C37 C36 127.8(4) . . ?
N7 C37 C36 108.6(4) . . ?
C37 C38 C39 125.5(4) . . ?
C37 C38 C43 117.0(4) . . ?
C39 C38 C43 117.4(4) . . ?
C38 C39 N8 123.2(4) . . ?
C38 C39 C40 128.2(4) . . ?
N8 C39 C40 108.3(4) . . ?
C41 C40 C39 106.6(5) . . ?
C41 C40 H40 126.7 . . ?
C39 C40 H40 126.7 . . ?
C40 C41 C42 107.4(5) . . ?
C40 C41 H41 126.3 . . ?
C42 C41 H41 126.3 . . ?
N8 C42 C41 111.2(5) . . ?
N8 C42 H42 124.4 . . ?
C41 C42 H42 124.4 . . ?
C47 C43 C44 117.1(5) . . ?
C47 C43 C38 122.5(5) . . ?
C44 C43 C38 120.3(4) . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N9 C45 C44 123.8(5) . . ?
N9 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
N9 C46 C47 123.5(5) . . ?
N9 C46 H46 118.2 . . ?
C47 C46 H46 118.2 . . ?
C43 C47 C46 119.5(5) . . ?
C43 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
N10 C48 C49 111.4(5) . . ?
N10 C48 H48 124.3 . . ?
C49 C48 H48 124.3 . . ?
C50 C49 C48 106.0(5) . . ?
C50 C49 H49 127.0 . . ?
C48 C49 H49 127.0 . . ?
C49 C50 C51 108.0(5) . . ?
C49 C50 H50 126.0 . . ?
C51 C50 H50 126.0 . . ?
N10 C51 C52 123.3(4) . . ?
N10 C51 C50 108.4(4) . . ?
C52 C51 C50 128.2(5) . . ?
C53 C52 C51 126.2(5) . . ?
C53 C52 C57 116.5(5) . . ?
C51 C52 C57 117.4(5) . . ?
C52 C53 N11 123.7(5) . . ?
C52 C53 C54 128.5(5) . . ?
N11 C53 C54 107.7(4) . . ?
C55 C54 C53 107.5(5) . . ?
C55 C54 H54 126.2 . . ?
C53 C54 H54 126.2 . . ?
C54 C55 C56 106.5(5) . . ?
C54 C55 H55 126.7 . . ?
C56 C55 H55 126.7 . . ?
N11 C56 C55 112.1(5) . . ?
N11 C56 H56 123.9 . . ?
C55 C56 H56 123.9 . . ?
C61 C57 C58 117.2(5) . . ?
C61 C57 C52 119.9(5) . . ?
C58 C57 C52 122.8(5) . . ?
C57 C58 C59 119.8(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
N12 C59 C58 122.9(6) . . ?
N12 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
N12 C60 C61 123.7(5) . . ?
N12 C60 H60 118.1 . . ?
C61 C60 H60 118.1 . . ?
C57 C61 C60 119.6(5) . . ?
C57 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 C63 C64 126.0(5) . . ?
O4 C63 C62 114.7(5) . . ?
C64 C63 C62 119.3(5) . . ?
C63 C64 C65 125.2(5) . . ?
C63 C64 H64 117.4 . . ?
C65 C64 H64 117.4 . . ?
O3 C65 C64 124.8(5) . . ?
O3 C65 C66 114.4(5) . . ?
C64 C65 C66 120.8(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O10 C82 H82A 109.5 . . ?
O10 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O10 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C1 N1 C4 105.9(4) . . ?
C1 N1 Co1 127.0(3) . . ?
C4 N1 Co1 125.8(3) . . ?
C9 N2 C6 106.4(4) . . ?
C9 N2 Co1 126.4(3) . . ?
C6 N2 Co1 126.2(3) . . ?
C14 N3 C12 116.8(4) . . ?
C14 N3 Cd1 121.4(3) . . ?
C12 N3 Cd1 121.7(3) . . ?
C15 N4 C18 107.0(4) . . ?
C15 N4 Co1 126.4(3) . . ?
C18 N4 Co1 125.8(3) . . ?
C23 N5 C20 106.5(4) . . ?
C23 N5 Co1 127.0(3) . . ?
C20 N5 Co1 125.9(3) . . ?
C27 N6 C26 116.4(5) . . ?
C27 N6 Cd3 124.1(4) . . ?
C26 N6 Cd3 119.3(3) . . ?
C34 N7 C37 106.2(4) . . ?
C34 N7 Co2 126.1(3) . . ?
C37 N7 Co2 126.5(3) . . ?
C42 N8 C39 106.5(4) . . ?
C42 N8 Co2 126.7(3) . . ?
C39 N8 Co2 125.6(3) . . ?
C46 N9 C45 116.5(4) . . ?
C46 N9 Cd3 122.7(3) . 2_367 ?
C45 N9 Cd3 120.8(3) . 2_367 ?
C48 N10 C51 106.2(4) . . ?
C48 N10 Co2 127.1(3) . . ?
C51 N10 Co2 126.1(3) . . ?
C56 N11 C53 106.1(4) . . ?
C56 N11 Co2 127.5(3) . . ?
C53 N11 Co2 125.0(3) . . ?
C59 N12 C60 116.8(5) . . ?
C59 N12 Cd2 123.9(4) . . ?
C60 N12 Cd2 119.2(4) . . ?
C32 O1 Co1 124.7(3) . . ?
C30 O2 Co1 123.6(3) . . ?
C65 O3 Co2 124.5(3) . . ?
C63 O4 Co2 123.9(3) . . ?
C82 O10 H10 109.5 . . ?
O1 Co1 O2 95.41(14) . . ?
O1 Co1 N1 175.19(16) . . ?
O2 Co1 N1 88.89(15) . . ?
O1 Co1 N2 90.58(15) . . ?
O2 Co1 N2 87.96(15) . . ?
N1 Co1 N2 91.74(16) . . ?
O1 Co1 N5 87.73(16) . . ?
O2 Co1 N5 176.13(15) . . ?
N1 Co1 N5 88.06(17) . . ?
N2 Co1 N5 89.76(17) . . ?
O1 Co1 N4 87.86(15) . . ?
O2 Co1 N4 90.89(15) . . ?
N1 Co1 N4 89.91(16) . . ?
N2 Co1 N4 177.97(16) . . ?
N5 Co1 N4 91.48(16) . . ?
O3 Co2 O4 95.54(14) . . ?
O3 Co2 N11 175.14(15) . . ?
O4 Co2 N11 88.43(15) . . ?
O3 Co2 N8 88.84(16) . . ?
O4 Co2 N8 175.14(16) . . ?
N11 Co2 N8 87.31(16) . . ?
O3 Co2 N7 87.73(15) . . ?
O4 Co2 N7 90.67(15) . . ?
N11 Co2 N7 89.43(16) . . ?
N8 Co2 N7 91.62(16) . . ?
O3 Co2 N10 90.48(16) . . ?
O4 Co2 N10 88.13(15) . . ?
N11 Co2 N10 92.46(17) . . ?
N8 Co2 N10 89.73(16) . . ?
N7 Co2 N10 177.73(17) . . ?
Cd1 Br1 Cd2 91.962(17) . . ?
Cd2 Br2 Cd1 92.029(17) . . ?
Cd2 Br3 Cd3 89.663(18) . 1_655 ?
Cd2 Br4 Cd3 87.490(18) . 1_655 ?
Cd3 Br5 Cd3 89.446(17) . 2_367 ?
N3 Cd1 N3 180.00(11) 2_557 . ?
N3 Cd1 Br1 90.55(11) 2_557 . ?
N3 Cd1 Br1 89.45(11) . . ?
N3 Cd1 Br1 89.45(11) 2_557 2_557 ?
N3 Cd1 Br1 90.55(11) . 2_557 ?
Br1 Cd1 Br1 180.0 . 2_557 ?
N3 Cd1 Br2 91.83(10) 2_557 . ?
N3 Cd1 Br2 88.17(10) . . ?
Br1 Cd1 Br2 87.592(15) . . ?
Br1 Cd1 Br2 92.408(15) 2_557 . ?
N3 Cd1 Br2 88.17(10) 2_557 2_557 ?
N3 Cd1 Br2 91.83(10) . 2_557 ?
Br1 Cd1 Br2 92.409(15) . 2_557 ?
Br1 Cd1 Br2 87.592(15) 2_557 2_557 ?
Br2 Cd1 Br2 180.0 . 2_557 ?
N12 Cd2 Br2 168.12(11) . . ?
N12 Cd2 Br3 89.66(11) . . ?
Br2 Cd2 Br3 96.104(19) . . ?
N12 Cd2 Br4 89.56(11) . . ?
Br2 Cd2 Br4 100.573(19) . . ?
Br3 Cd2 Br4 91.983(18) . . ?
N12 Cd2 Br1 84.46(11) . . ?
Br2 Cd2 Br1 88.332(18) . . ?
Br3 Cd2 Br1 170.17(2) . . ?
Br4 Cd2 Br1 95.83(2) . . ?
N9 Cd3 N6 89.34(14) 2_367 . ?
N9 Cd3 Br3 174.98(10) 2_367 1_455 ?
N6 Cd3 Br3 86.42(10) . 1_455 ?
N9 Cd3 Br5 86.66(10) 2_367 . ?
N6 Cd3 Br5 93.24(10) . . ?
Br3 Cd3 Br5 90.903(18) 1_455 . ?
N9 Cd3 Br5 90.29(10) 2_367 2_367 ?
N6 Cd3 Br5 176.16(10) . 2_367 ?
Br3 Cd3 Br5 94.121(18) 1_455 2_367 ?
Br5 Cd3 Br5 90.554(17) . 2_367 ?
N9 Cd3 Br4 91.77(10) 2_367 1_455 ?
N6 Cd3 Br4 85.69(10) . 1_455 ?
Br3 Cd3 Br4 90.584(18) 1_455 1_455 ?
Br5 Cd3 Br4 178.113(19) . 1_455 ?
Br5 Cd3 Br4 90.498(18) 2_367 1_455 ?
O5 C67 N13 124.7(7) . . ?
O5 C67 H67 117.7 . . ?
N13 C67 H67 117.7 . . ?
N13 C68 H68A 109.5 . . ?
N13 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N13 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N13 C69 H69A 109.5 . . ?
N13 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N13 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 N13 C68 119.9(7) . . ?
C67 N13 C69 119.9(7) . . ?
C68 N13 C69 120.1(7) . . ?
O6 C70 N14 123.3(7) . . ?
O6 C70 H70 118.4 . . ?
N14 C70 H70 118.4 . . ?
N14 C71 H71A 109.5 . . ?
N14 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N14 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N14 C72 H72A 109.5 . . ?
N14 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N14 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 N14 C72 125.1(7) . . ?
C70 N14 C71 119.3(7) . . ?
C72 N14 C71 115.6(7) . . ?
O7 C73 N15 121.9(13) . . ?
O7 C73 H73 119.1 . . ?
N15 C73 H73 119.1 . . ?
N15 C74 H74A 109.5 . . ?
N15 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N15 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N15 C75 H75A 109.5 . . ?
N15 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N15 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 N15 C74 117.9(9) . . ?
C73 N15 C75 117.6(9) . . ?
C74 N15 C75 124.4(8) . . ?
O8 C76 N16 123.8(11) . . ?
O8 C76 H76 118.1 . . ?
N16 C76 H76 118.1 . . ?
N16 C77 H77A 109.5 . . ?
N16 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N16 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N16 C78 H78A 109.5 . . ?
N16 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N16 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 N16 C77 120.6(9) . . ?
C76 N16 C78 113.7(9) . . ?
C77 N16 C78 125.4(9) . . ?
O9 C79 N17 123.7(12) . . ?
O9 C79 H79 118.1 . . ?
N17 C79 H79 118.1 . . ?
N17 C80 H80A 109.5 . . ?
N17 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N17 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N17 C81 H81A 109.5 . . ?
N17 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N17 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 N17 C81 105.2(11) . . ?
C79 N17 C80 123.1(11) . . ?
C81 N17 C80 131.0(11) . . ?
O11 C83 H83A 109.5 . . ?
O11 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O11 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C83 O11 H11A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        29.37
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.139
_database_code_depnum_ccdc_archive 'CCDC 984819'
#######################################################################
#
#                 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_CP12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H146 Cd5 Cl10 Co4 F24 N26 O16'
_chemical_formula_weight         4249.21

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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   '

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

_cell_length_a                   11.3197(5)
_cell_length_b                   16.7537(9)
_cell_length_c                   24.2708(13)
_cell_angle_alpha                99.224(2)
_cell_angle_beta                 102.917(2)
_cell_angle_gamma                94.544(2)
_cell_volume                     4396.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      29.67

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2126
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
One DMF molecule was highly disordered. The SQUEEZE command
was applied
;

_diffrn_ambient_temperature      173(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69501
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         29.11
_reflns_number_total             23337
_reflns_number_gt                16503
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0533P)²+21.9601P] 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         23337
_refine_ls_number_parameters     1089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 1.0084(5) 1.0670(3) 0.7398(2) 0.0264(11) Uani 1 1 d . . .
H1 H 1.0529 1.0298 0.7574 0.032 Uiso 1 1 calc R . .
C2 C 0.9224(5) 1.0474(3) 0.6862(2) 0.0281(12) Uani 1 1 d . . .
H2 H 0.9002 0.9962 0.6630 0.034 Uiso 1 1 calc R . .
C3 C 0.8782(5) 1.1183(3) 0.6749(2) 0.0281(11) Uani 1 1 d . . .
H3 H 0.8212 1.1246 0.6422 0.034 Uiso 1 1 calc R . .
C4 C 0.9358(5) 1.1807(3) 0.7227(2) 0.0226(10) Uani 1 1 d . . .
C5 C 0.9033(5) 1.2584(3) 0.73618(19) 0.0213(10) Uani 1 1 d . . .
C6 C 0.9447(5) 1.3090(3) 0.7896(2) 0.0207(10) Uani 1 1 d . . .
C7 C 0.9076(5) 1.3849(3) 0.8098(2) 0.0257(11) Uani 1 1 d . . .
H7 H 0.8489 1.4117 0.7892 0.031 Uiso 1 1 calc R . .
C8 C 0.9744(5) 1.4116(3) 0.8656(2) 0.0312(12) Uani 1 1 d . . .
H8 H 0.9683 1.4590 0.8902 0.037 Uiso 1 1 calc R . .
C9 C 1.0528(5) 1.3534(3) 0.8778(2) 0.0247(11) Uani 1 1 d . . .
H9 H 1.1098 1.3571 0.9125 0.030 Uiso 1 1 calc R . .
C10 C 0.8164(5) 1.2902(3) 0.69176(19) 0.0208(10) Uani 1 1 d . . .
C11 C 0.8538(5) 1.3179(3) 0.6470(2) 0.0262(11) Uani 1 1 d . . .
H11 H 0.9324 1.3127 0.6425 0.031 Uiso 1 1 calc R . .
C12 C 0.7736(5) 1.3534(4) 0.6091(2) 0.0292(12) Uani 1 1 d . . .
H12 H 0.8008 1.3727 0.5797 0.035 Uiso 1 1 calc R . .
C13 C 0.6211(5) 1.3312(4) 0.6541(2) 0.0309(12) Uani 1 1 d . . .
H13 H 0.5401 1.3333 0.6558 0.037 Uiso 1 1 calc R . .
C14 C 0.6964(5) 1.2967(3) 0.6951(2) 0.0287(12) Uani 1 1 d . . .
H14 H 0.6670 1.2783 0.7242 0.034 Uiso 1 1 calc R . .
C15 C 1.1943(5) 1.3351(3) 0.7627(2) 0.0246(11) Uani 1 1 d . . .
H15 H 1.1699 1.3754 0.7873 0.030 Uiso 1 1 calc R . .
C16 C 1.2270(5) 1.3464(3) 0.7116(2) 0.0284(12) Uani 1 1 d . . .
H16 H 1.2277 1.3943 0.6969 0.034 Uiso 1 1 calc R . .
C17 C 1.2575(5) 1.2737(3) 0.6875(2) 0.0262(11) Uani 1 1 d . . .
H17 H 1.2822 1.2627 0.6533 0.031 Uiso 1 1 calc R . .
C18 C 1.2439(5) 1.2184(3) 0.72501(18) 0.0192(9) Uani 1 1 d . . .
C19 C 1.2840(5) 1.1415(3) 0.72410(19) 0.0204(10) Uani 1 1 d . . .
C20 C 1.2901(5) 1.0976(3) 0.76857(19) 0.0210(10) Uani 1 1 d . . .
C21 C 1.3476(5) 1.0272(3) 0.7759(2) 0.0282(11) Uani 1 1 d . . .
H21 H 1.3838 0.9973 0.7499 0.034 Uiso 1 1 calc R . .
C22 C 1.3399(6) 1.0112(3) 0.8288(2) 0.0322(13) Uani 1 1 d . . .
H22 H 1.3710 0.9689 0.8458 0.039 Uiso 1 1 calc R . .
C23 C 1.2763(5) 1.0708(3) 0.8522(2) 0.0246(11) Uani 1 1 d . . .
H23 H 1.2574 1.0735 0.8877 0.030 Uiso 1 1 calc R . .
C24 C 1.3324(5) 1.1085(3) 0.67418(19) 0.0220(10) Uani 1 1 d . . .
C25 C 1.4530(5) 1.1264(4) 0.6747(2) 0.0317(13) Uani 1 1 d . . .
H25 H 1.5065 1.1586 0.7068 0.038 Uiso 1 1 calc R . .
C26 C 1.4938(5) 1.0958(4) 0.6268(2) 0.0332(13) Uani 1 1 d . . .
H26 H 1.5755 1.1089 0.6275 0.040 Uiso 1 1 calc R . .
C27 C 1.3056(5) 1.0310(4) 0.5798(2) 0.0308(12) Uani 1 1 d . . .
H27 H 1.2538 0.9986 0.5473 0.037 Uiso 1 1 calc R . .
C28 C 1.2579(5) 1.0589(4) 0.6260(2) 0.0320(13) Uani 1 1 d . . .
H28 H 1.1762 1.0443 0.6247 0.038 Uiso 1 1 calc R . .
C29 C 1.0422(6) 1.1190(4) 0.9634(2) 0.0352(13) Uani 1 1 d . . .
C30 C 1.1109(5) 1.1692(3) 0.9308(2) 0.0245(11) Uani 1 1 d . . .
C31 C 1.2140(5) 1.2212(4) 0.9629(2) 0.0302(12) Uani 1 1 d . . .
H31 H 1.2350 1.2254 1.0026 0.036 Uiso 1 1 calc R . .
C32 C 1.2852(5) 1.2664(3) 0.9376(2) 0.0231(10) Uani 1 1 d . . .
C33 C 1.3935(6) 1.3255(4) 0.9763(2) 0.0355(14) Uani 1 1 d . . .
C34 C -0.0774(5) 1.4496(3) 0.2203(2) 0.0253(11) Uani 1 1 d . . .
H34 H -0.1285 1.4773 0.1964 0.030 Uiso 1 1 calc R . .
C35 C 0.0030(5) 1.4876(3) 0.2726(2) 0.0303(12) Uani 1 1 d . . .
H35 H 0.0147 1.5426 0.2888 0.036 Uiso 1 1 calc R . .
C36 C 0.0606(5) 1.4269(3) 0.2948(2) 0.0279(11) Uani 1 1 d . . .
H36 H 0.1185 1.4328 0.3295 0.034 Uiso 1 1 calc R . .
C37 C 0.0156(5) 1.3534(3) 0.25488(19) 0.0226(10) Uani 1 1 d . . .
C38 C 0.0596(4) 1.2787(3) 0.25402(19) 0.0208(10) Uani 1 1 d . . .
C39 C 0.0233(5) 1.2126(3) 0.2084(2) 0.0234(10) Uani 1 1 d . . .
C40 C 0.0714(5) 1.1369(4) 0.2025(2) 0.0328(13) Uani 1 1 d . . .
H40 H 0.1332 1.1208 0.2292 0.039 Uiso 1 1 calc R . .
C41 C 0.0095(6) 1.0920(4) 0.1502(3) 0.0407(15) Uani 1 1 d . . .
H41 H 0.0224 1.0401 0.1343 0.049 Uiso 1 1 calc R . .
C42 C -0.0761(6) 1.1391(4) 0.1254(2) 0.0324(13) Uani 1 1 d . . .
H42 H -0.1313 1.1224 0.0899 0.039 Uiso 1 1 calc R . .
C43 C 0.1569(5) 1.2682(3) 0.3033(2) 0.0236(10) Uani 1 1 d . . .
C44 C 0.1284(5) 1.2465(4) 0.3520(2) 0.0360(14) Uani 1 1 d . . .
H44 H 0.0478 1.2399 0.3549 0.043 Uiso 1 1 calc R . .
C45 C 0.2226(5) 1.2349(4) 0.3962(2) 0.0354(14) Uani 1 1 d . . .
H45 H 0.2033 1.2198 0.4287 0.042 Uiso 1 1 calc R . .
C46 C 0.3647(5) 1.2675(4) 0.3486(2) 0.0301(12) Uani 1 1 d . . .
H46 H 0.4464 1.2757 0.3476 0.036 Uiso 1 1 calc R . .
C47 C 0.2769(5) 1.2799(4) 0.3025(2) 0.0294(12) Uani 1 1 d . . .
H47 H 0.2993 1.2961 0.2710 0.035 Uiso 1 1 calc R . .
C48 C -0.2174(5) 1.1875(3) 0.2373(2) 0.0241(11) Uani 1 1 d . . .
H48 H -0.1908 1.1432 0.2172 0.029 Uiso 1 1 calc R . .
C49 C -0.2404(5) 1.1906(3) 0.2922(2) 0.0276(11) Uani 1 1 d . . .
H49 H -0.2316 1.1501 0.3144 0.033 Uiso 1 1 calc R . .
C50 C -0.2781(5) 1.2648(3) 0.3064(2) 0.0262(11) Uani 1 1 d . . .
H50 H -0.2987 1.2848 0.3406 0.031 Uiso 1 1 calc R . .
C51 C -0.2802(5) 1.3063(3) 0.25921(19) 0.0206(10) Uani 1 1 d . . .
C52 C -0.3298(5) 1.3779(3) 0.2500(2) 0.0208(10) Uani 1 1 d . . .
C53 C -0.3460(5) 1.4055(3) 0.1979(2) 0.0214(10) Uani 1 1 d . . .
C54 C -0.4036(5) 1.4727(3) 0.1822(2) 0.0295(12) Uani 1 1 d . . .
H54 H -0.4391 1.5086 0.2052 0.035 Uiso 1 1 calc R . .
C55 C -0.3977(6) 1.4754(4) 0.1263(2) 0.0346(13) Uani 1 1 d . . .
H55 H -0.4284 1.5132 0.1043 0.041 Uiso 1 1 calc R . .
C56 C -0.3369(5) 1.4107(3) 0.1093(2) 0.0293(12) Uani 1 1 d . . .
H56 H -0.3206 1.3987 0.0731 0.035 Uiso 1 1 calc R . .
C57 C -0.3712(5) 1.4256(3) 0.2978(2) 0.0226(10) Uani 1 1 d . . .
C58 C -0.4932(5) 1.4313(3) 0.2933(2) 0.0294(12) Uani 1 1 d . . .
H58 H -0.5510 1.4056 0.2604 0.035 Uiso 1 1 calc R . .
C59 C -0.5286(5) 1.4759(4) 0.3387(2) 0.0304(12) Uani 1 1 d . . .
H59 H -0.6114 1.4787 0.3360 0.036 Uiso 1 1 calc R . .
C60 C -0.3309(5) 1.5097(3) 0.3906(2) 0.0283(12) Uani 1 1 d . . .
H60 H -0.2747 1.5367 0.4237 0.034 Uiso 1 1 calc R . .
C61 C -0.2886(5) 1.4650(3) 0.3475(2) 0.0283(12) Uani 1 1 d . . .
H61 H -0.2055 1.4615 0.3519 0.034 Uiso 1 1 calc R . .
C62 C -0.4224(6) 1.1250(4) 0.0194(3) 0.0430(16) Uani 1 1 d . . .
C63 C -0.3239(5) 1.1950(3) 0.0495(2) 0.0267(11) Uani 1 1 d . . .
C64 C -0.2593(5) 1.2329(4) 0.0171(2) 0.0322(13) Uani 1 1 d . . .
H64 H -0.2789 1.2160 -0.0226 0.039 Uiso 1 1 calc R . .
C65 C -0.1661(5) 1.2955(4) 0.0421(2) 0.0288(12) Uani 1 1 d . . .
C66 C -0.1038(6) 1.3364(4) 0.0025(2) 0.0403(15) Uani 1 1 d . . .
C67 C 0.5060(6) 1.0982(4) 0.3343(2) 0.0371(14) Uani 1 1 d . . .
H67A H 0.4215 1.0865 0.3343 0.056 Uiso 1 1 calc R . .
H67B H 0.5436 1.0488 0.3333 0.056 Uiso 1 1 calc R . .
H67C H 0.5119 1.1211 0.3011 0.056 Uiso 1 1 calc R . .
N1 N 1.0172(4) 1.1463(2) 0.76182(16) 0.0192(8) Uani 1 1 d . . .
N2 N 1.0366(4) 1.2912(2) 0.83348(16) 0.0194(8) Uani 1 1 d . . .
N3 N 0.6590(4) 1.3612(3) 0.61273(17) 0.0261(10) Uani 1 1 d . . .
N4 N 1.2032(4) 1.2588(2) 0.77094(15) 0.0181(8) Uani 1 1 d . . .
N5 N 1.2464(4) 1.1231(2) 0.81718(16) 0.0203(8) Uani 1 1 d . . .
N6 N 1.4232(4) 1.0486(3) 0.57976(17) 0.0237(9) Uani 1 1 d . . .
N7 N -0.0723(4) 1.3708(2) 0.20902(16) 0.0199(8) Uani 1 1 d . . .
N8 N -0.0687(4) 1.2120(3) 0.15962(17) 0.0212(9) Uani 1 1 d . . .
N9 N 0.3377(4) 1.2442(3) 0.39455(17) 0.0240(9) Uani 1 1 d . . .
N10 N -0.2383(4) 1.2558(2) 0.21795(16) 0.0207(8) Uani 1 1 d . . .
N11 N -0.3046(4) 1.3676(3) 0.15089(17) 0.0211(9) Uani 1 1 d . . .
N12 N -0.4482(4) 1.5154(3) 0.38654(17) 0.0242(9) Uani 1 1 d . . .
O1 O 1.0709(3) 1.1538(2) 0.87735(13) 0.0216(7) Uani 1 1 d . . .
O2 O 1.2713(3) 1.2706(2) 0.88497(13) 0.0227(7) Uani 1 1 d . . .
O3 O -0.3096(3) 1.2083(2) 0.10361(14) 0.0236(8) Uani 1 1 d . . .
O4 O -0.1269(3) 1.3271(2) 0.09443(14) 0.0247(8) Uani 1 1 d . . .
O5 O 0.5658(4) 1.1541(2) 0.38440(16) 0.0314(9) Uani 1 1 d . . .
H5 H 0.5999 1.1294 0.4088 0.047 Uiso 1 1 calc R . .
F1 F 0.9266(4) 1.0962(3) 0.93607(17) 0.0532(11) Uani 1 1 d . . .
F2 F 1.0434(4) 1.1595(3) 1.01588(16) 0.0618(13) Uani 1 1 d . . .
F3 F 1.0928(4) 1.0516(3) 0.97103(19) 0.0578(11) Uani 1 1 d . . .
F4 F 1.4350(4) 1.3026(3) 1.02575(17) 0.0709(15) Uani 1 1 d . . .
F5 F 1.3608(5) 1.3984(3) 0.9881(2) 0.0840(17) Uani 1 1 d . . .
F6 F 1.4850(4) 1.3346(4) 0.95273(18) 0.0764(16) Uani 1 1 d . . .
F7 F -0.3792(5) 1.0550(3) 0.0243(3) 0.103(2) Uani 1 1 d . . .
F8 F -0.4653(5) 1.1248(4) -0.03480(19) 0.105(2) Uani 1 1 d . . .
F9 F -0.5164(4) 1.1226(3) 0.0424(2) 0.0809(17) Uani 1 1 d . . .
F10 F -0.1109(5) 1.2890(3) -0.04695(17) 0.0758(16) Uani 1 1 d . . .
F11 F 0.0143(4) 1.3585(4) 0.02560(19) 0.0763(16) Uani 1 1 d . . .
F12 F -0.1533(6) 1.4016(4) -0.0082(3) 0.098(2) Uani 1 1 d . . .
Cl1 Cl 0.35278(12) 0.86080(7) 0.47260(5) 0.0252(3) Uani 1 1 d . . .
Cl2 Cl 0.33381(12) 1.06592(7) 0.43720(5) 0.0254(3) Uani 1 1 d . . .
Cl3 Cl 0.37874(12) 1.27728(8) 0.54059(5) 0.0264(3) Uani 1 1 d . . .
Cl4 Cl 0.62629(12) 1.33372(7) 0.46587(5) 0.0242(2) Uani 1 1 d . . .
Cl5 Cl 0.34548(12) 1.45431(8) 0.45908(5) 0.0260(3) Uani 1 1 d . . .
Co1 Co 1.14063(6) 1.20703(4) 0.82465(2) 0.01699(14) Uani 1 1 d . . .
Co2 Co -0.18741(6) 1.29008(4) 0.15512(3) 0.01821(14) Uani 1 1 d . . .
Cd1 Cd 0.5000 1.0000 0.5000 0.02059(11) Uani 1 2 d S . .
Cd2 Cd 0.51763(4) 1.41127(2) 0.537479(14) 0.02163(9) Uani 1 1 d . . .
Cd3 Cd 0.48288(4) 1.20318(2) 0.464279(14) 0.02170(9) Uani 1 1 d . . .
C68 C 0.2440(11) 1.3385(6) 0.1358(3) 0.091(4) Uani 1 1 d . . .
H68A H 0.1664 1.3044 0.1210 0.110 Uiso 1 1 calc R . .
H68B H 0.2772 1.3465 0.1032 0.110 Uiso 1 1 calc R . .
C69 C 0.2233(7) 1.4165(5) 0.1647(3) 0.0559(19) Uani 1 1 d . . .
H69A H 0.1965 1.4097 0.1986 0.084 Uiso 1 1 calc R . .
H69B H 0.1618 1.4387 0.1394 0.084 Uiso 1 1 calc R . .
H69C H 0.2978 1.4529 0.1751 0.084 Uiso 1 1 calc R . .
C70 C 0.3520(11) 1.2249(6) 0.1437(3) 0.088(4) Uani 1 1 d . . .
H70A H 0.3970 1.2363 0.1157 0.105 Uiso 1 1 calc R . .
H70B H 0.2768 1.1908 0.1233 0.105 Uiso 1 1 calc R . .
C71 C 0.4256(7) 1.1799(5) 0.1844(3) 0.059(2) Uani 1 1 d . . .
H71A H 0.4952 1.2156 0.2081 0.088 Uiso 1 1 calc R . .
H71B H 0.4526 1.1345 0.1631 0.088 Uiso 1 1 calc R . .
H71C H 0.3766 1.1606 0.2082 0.088 Uiso 1 1 calc R . .
O6 O 0.3238(4) 1.2980(3) 0.17130(17) 0.0406(10) Uani 1 1 d . . .
C73 C 1.5872(12) 1.2590(6) 0.8446(3) 0.100(4) Uani 1 1 d . . .
H73A H 1.6522 1.2806 0.8785 0.120 Uiso 1 1 calc R . .
H73B H 1.5226 1.2305 0.8569 0.120 Uiso 1 1 calc R . .
C74 C 1.5401(7) 1.3263(5) 0.8192(3) 0.0523(18) Uani 1 1 d . . .
H74A H 1.6059 1.3594 0.8117 0.079 Uiso 1 1 calc R . .
H74B H 1.5025 1.3587 0.8452 0.079 Uiso 1 1 calc R . .
H74C H 1.4807 1.3054 0.7837 0.079 Uiso 1 1 calc R . .
C75 C 1.6892(13) 1.1424(6) 0.8326(4) 0.103(4) Uani 1 1 d . . .
H75A H 1.6368 1.1186 0.8538 0.123 Uiso 1 1 calc R . .
H75B H 1.7646 1.1670 0.8599 0.123 Uiso 1 1 calc R . .
C76 C 1.7168(8) 1.0778(5) 0.7912(4) 0.064(2) Uani 1 1 d . . .
H76A H 1.6425 1.0522 0.7645 0.096 Uiso 1 1 calc R . .
H76B H 1.7554 1.0381 0.8111 0.096 Uiso 1 1 calc R . .
H76C H 1.7706 1.1005 0.7708 0.096 Uiso 1 1 calc R . .
O7 O 1.6320(4) 1.2034(3) 0.80746(18) 0.0422(11) Uani 1 1 d . . .
C77 C 0.8665(7) 1.1811(5) 0.4619(3) 0.0525(19) Uani 1 1 d . . .
H77 H 0.8310 1.2228 0.4798 0.063 Uiso 1 1 calc R . .
C78 C 1.0306(10) 1.1005(9) 0.4653(5) 0.115(3) Uani 1 1 d . . .
H78A H 1.0153 1.0525 0.4807 0.172 Uiso 1 1 calc R . .
H78B H 1.1170 1.1167 0.4738 0.172 Uiso 1 1 calc R . .
H78C H 0.9986 1.0891 0.4243 0.172 Uiso 1 1 calc R . .
C79 C 1.0322(10) 1.2058(9) 0.5476(5) 0.115(3) Uani 1 1 d . . .
H79A H 1.0141 1.1738 0.5747 0.172 Uiso 1 1 calc R . .
H79B H 1.0038 1.2580 0.5549 0.172 Uiso 1 1 calc R . .
H79C H 1.1188 1.2130 0.5513 0.172 Uiso 1 1 calc R . .
O8 O 0.8121(4) 1.1470(3) 0.41490(19) 0.0459(11) Uani 1 1 d . . .
N13 N 0.9725(6) 1.1648(6) 0.4904(3) 0.073(2) 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
C1 N1 1.338(6) . ?
C1 C2 1.412(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.425(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(7) . ?
C4 N1 1.396(6) . ?
C5 C6 1.391(6) . ?
C5 C10 1.486(6) . ?
C6 N2 1.400(6) . ?
C6 C7 1.417(7) . ?
C7 C8 1.378(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.340(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(7) . ?
C10 C14 1.390(8) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9300 . ?
C12 N3 1.335(7) . ?
C12 H12 0.9300 . ?
C13 N3 1.330(7) . ?
C13 C14 1.389(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N4 1.333(6) . ?
C15 C16 1.407(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.421(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(7) . ?
C18 N4 1.397(6) . ?
C19 C20 1.393(6) . ?
C19 C24 1.485(7) . ?
C20 N5 1.397(6) . ?
C20 C21 1.408(7) . ?
C21 C22 1.372(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.396(8) . ?
C22 H22 0.9300 . ?
C23 N5 1.327(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(8) . ?
C24 C28 1.380(7) . ?
C25 C26 1.384(7) . ?
C25 H25 0.9300 . ?
C26 N6 1.330(7) . ?
C26 H26 0.9300 . ?
C27 N6 1.340(7) . ?
C27 C28 1.383(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 F1 1.324(7) . ?
C29 F3 1.326(7) . ?
C29 F2 1.340(7) . ?
C29 C30 1.524(7) . ?
C30 O1 1.252(6) . ?
C30 C31 1.394(8) . ?
C31 C32 1.369(8) . ?
C31 H31 0.9300 . ?
C32 O2 1.266(6) . ?
C32 C33 1.536(7) . ?
C33 F6 1.300(7) . ?
C33 F5 1.311(8) . ?
C33 F4 1.317(7) . ?
C34 N7 1.314(6) . ?
C34 C35 1.406(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.419(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(7) . ?
C37 N7 1.404(6) . ?
C38 C39 1.398(7) . ?
C38 C43 1.478(7) . ?
C39 N8 1.388(6) . ?
C39 C40 1.418(8) . ?
C40 C41 1.372(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.392(9) . ?
C41 H41 0.9300 . ?
C42 N8 1.347(6) . ?
C42 H42 0.9300 . ?
C43 C47 1.362(8) . ?
C43 C44 1.387(7) . ?
C44 C45 1.383(7) . ?
C44 H44 0.9300 . ?
C45 N9 1.310(7) . ?
C45 H45 0.9300 . ?
C46 N9 1.327(7) . ?
C46 C47 1.378(7) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 N10 1.324(6) . ?
C48 C49 1.408(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.363(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.428(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(7) . ?
C51 N10 1.395(6) . ?
C52 C53 1.393(7) . ?
C52 C57 1.487(7) . ?
C53 N11 1.407(6) . ?
C53 C54 1.408(7) . ?
C54 C55 1.383(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.385(8) . ?
C55 H55 0.9300 . ?
C56 N11 1.337(6) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(8) . ?
C57 C61 1.381(7) . ?
C58 C59 1.384(7) . ?
C58 H58 0.9300 . ?
C59 N12 1.341(7) . ?
C59 H59 0.9300 . ?
C60 N12 1.321(7) . ?
C60 C61 1.384(7) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 F8 1.295(7) . ?
C62 F9 1.308(8) . ?
C62 F7 1.319(9) . ?
C62 C63 1.519(8) . ?
C63 O3 1.266(6) . ?
C63 C64 1.379(8) . ?
C64 C65 1.384(8) . ?
C64 H64 0.9300 . ?
C65 O4 1.259(6) . ?
C65 C66 1.526(8) . ?
C66 F12 1.303(8) . ?
C66 F10 1.312(7) . ?
C66 F11 1.326(8) . ?
C67 O5 1.408(7) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
N1 Co1 1.907(4) . ?
N2 Co1 1.924(4) . ?
N3 Cd2 2.449(4) . ?
N4 Co1 1.906(4) . ?
N5 Co1 1.930(4) . ?
N6 Cd1 2.351(4) 1_655 ?
N7 Co2 1.905(4) . ?
N8 Co2 1.946(4) . ?
N9 Cd3 2.312(4) . ?
N10 Co2 1.900(4) . ?
N11 Co2 1.926(4) . ?
N12 Cd2 2.367(4) 2_586 ?
O1 Co1 1.939(3) . ?
O2 Co1 1.936(3) . ?
O3 Co2 1.931(3) . ?
O4 Co2 1.923(3) . ?
O5 H5 0.8200 . ?
Cl1 Cd3 2.5544(13) 2_676 ?
Cl1 Cd1 2.6551(12) . ?
Cl2 Cd1 2.5824(12) . ?
Cl2 Cd3 2.6406(13) . ?
Cl3 Cd3 2.6138(13) . ?
Cl3 Cd2 2.6581(13) . ?
Cl4 Cd2 2.5898(12) . ?
Cl4 Cd3 2.6080(13) . ?
Cl5 Cd2 2.6093(13) 2_686 ?
Cl5 Cd2 2.6349(13) . ?
Cd1 N6 2.351(4) 2_776 ?
Cd1 N6 2.351(4) 1_455 ?
Cd1 Cl2 2.5824(12) 2_676 ?
Cd1 Cl1 2.6551(13) 2_676 ?
Cd2 N12 2.367(4) 2_586 ?
Cd2 Cl5 2.6093(13) 2_686 ?
Cd3 Cl1 2.5544(13) 2_676 ?
C68 O6 1.399(9) . ?
C68 C69 1.442(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 O6 1.393(9) . ?
C70 C71 1.485(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C73 O7 1.396(9) . ?
C73 C74 1.453(11) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 O7 1.402(10) . ?
C75 C76 1.456(12) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 O8 1.195(8) . ?
C77 N13 1.317(10) . ?
C77 H77 0.9300 . ?
C78 N13 1.431(13) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 N13 1.433(12) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?

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
N1 C1 C2 110.9(5) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.1(5) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
C5 C4 N1 122.7(4) . . ?
C5 C4 C3 127.8(5) . . ?
N1 C4 C3 108.3(4) . . ?
C4 C5 C6 124.3(4) . . ?
C4 C5 C10 119.0(4) . . ?
C6 C5 C10 116.7(4) . . ?
C5 C6 N2 123.0(5) . . ?
C5 C6 C7 128.9(5) . . ?
N2 C6 C7 108.1(4) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7 126.2 . . ?
C6 C7 H7 126.2 . . ?
C7 C8 C9 106.1(5) . . ?
C7 C8 H8 127.0 . . ?
C9 C8 H8 127.0 . . ?
N2 C9 C8 112.1(5) . . ?
N2 C9 H9 124.0 . . ?
C8 C9 H9 124.0 . . ?
C11 C10 C14 117.6(5) . . ?
C11 C10 C5 120.9(5) . . ?
C14 C10 C5 121.4(4) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N3 C12 C11 123.0(5) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N3 C13 C14 123.3(5) . . ?
N3 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C10 118.9(5) . . ?
C13 C14 H14 120.5 . . ?
C10 C14 H14 120.5 . . ?
N4 C15 C16 110.8(5) . . ?
N4 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
C17 C16 C15 107.3(5) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
C16 C17 C18 106.6(4) . . ?
C16 C17 H17 126.7 . . ?
C18 C17 H17 126.7 . . ?
C19 C18 N4 122.9(4) . . ?
C19 C18 C17 127.7(4) . . ?
N4 C18 C17 108.5(4) . . ?
C20 C19 C18 124.4(4) . . ?
C20 C19 C24 118.5(4) . . ?
C18 C19 C24 116.9(4) . . ?
C19 C20 N5 123.0(5) . . ?
C19 C20 C21 128.3(5) . . ?
N5 C20 C21 108.5(4) . . ?
C22 C21 C20 106.9(5) . . ?
C22 C21 H21 126.5 . . ?
C20 C21 H21 126.5 . . ?
C21 C22 C23 106.7(5) . . ?
C21 C22 H22 126.7 . . ?
C23 C22 H22 126.7 . . ?
N5 C23 C22 111.4(5) . . ?
N5 C23 H23 124.3 . . ?
C22 C23 H23 124.3 . . ?
C25 C24 C28 118.0(5) . . ?
C25 C24 C19 120.7(4) . . ?
C28 C24 C19 121.2(5) . . ?
C24 C25 C26 118.8(5) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N6 C26 C25 124.0(5) . . ?
N6 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
N6 C27 C28 122.8(5) . . ?
N6 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C24 C28 C27 119.6(5) . . ?
C24 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
F1 C29 F3 106.9(5) . . ?
F1 C29 F2 107.2(5) . . ?
F3 C29 F2 106.5(5) . . ?
F1 C29 C30 112.7(5) . . ?
F3 C29 C30 110.8(5) . . ?
F2 C29 C30 112.2(5) . . ?
O1 C30 C31 128.1(5) . . ?
O1 C30 C29 114.5(5) . . ?
C31 C30 C29 117.2(4) . . ?
C32 C31 C30 121.9(5) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
O2 C32 C31 128.8(5) . . ?
O2 C32 C33 112.4(5) . . ?
C31 C32 C33 118.6(4) . . ?
F6 C33 F5 105.9(6) . . ?
F6 C33 F4 107.5(6) . . ?
F5 C33 F4 106.9(5) . . ?
F6 C33 C32 113.5(5) . . ?
F5 C33 C32 110.5(5) . . ?
F4 C33 C32 112.2(5) . . ?
N7 C34 C35 112.5(5) . . ?
N7 C34 H34 123.8 . . ?
C35 C34 H34 123.8 . . ?
C36 C35 C34 106.0(5) . . ?
C36 C35 H35 127.0 . . ?
C34 C35 H35 127.0 . . ?
C35 C36 C37 107.2(5) . . ?
C35 C36 H36 126.4 . . ?
C37 C36 H36 126.4 . . ?
C38 C37 N7 122.8(4) . . ?
C38 C37 C36 128.3(5) . . ?
N7 C37 C36 108.2(4) . . ?
C37 C38 C39 124.8(5) . . ?
C37 C38 C43 118.4(4) . . ?
C39 C38 C43 116.7(5) . . ?
N8 C39 C38 123.8(5) . . ?
N8 C39 C40 108.3(4) . . ?
C38 C39 C40 127.8(5) . . ?
C41 C40 C39 107.1(5) . . ?
C41 C40 H40 126.5 . . ?
C39 C40 H40 126.5 . . ?
C40 C41 C42 106.9(5) . . ?
C40 C41 H41 126.5 . . ?
C42 C41 H41 126.5 . . ?
N8 C42 C41 111.1(5) . . ?
N8 C42 H42 124.5 . . ?
C41 C42 H42 124.5 . . ?
C47 C43 C44 118.1(5) . . ?
C47 C43 C38 121.1(5) . . ?
C44 C43 C38 120.8(5) . . ?
C45 C44 C43 118.5(5) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
N9 C45 C44 123.2(5) . . ?
N9 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
N9 C46 C47 122.7(5) . . ?
N9 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C43 C47 C46 119.4(5) . . ?
C43 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
N10 C48 C49 111.4(5) . . ?
N10 C48 H48 124.3 . . ?
C49 C48 H48 124.3 . . ?
C50 C49 C48 106.3(5) . . ?
C50 C49 H49 126.8 . . ?
C48 C49 H49 126.8 . . ?
C49 C50 C51 107.6(4) . . ?
C49 C50 H50 126.2 . . ?
C51 C50 H50 126.2 . . ?
C52 C51 N10 123.7(4) . . ?
C52 C51 C50 128.4(5) . . ?
N10 C51 C50 107.3(4) . . ?
C53 C52 C51 123.5(4) . . ?
C53 C52 C57 118.6(4) . . ?
C51 C52 C57 117.9(4) . . ?
C52 C53 N11 123.4(5) . . ?
C52 C53 C54 128.4(5) . . ?
N11 C53 C54 108.3(4) . . ?
C55 C54 C53 107.2(5) . . ?
C55 C54 H54 126.4 . . ?
C53 C54 H54 126.4 . . ?
C54 C55 C56 106.5(5) . . ?
C54 C55 H55 126.8 . . ?
C56 C55 H55 126.8 . . ?
N11 C56 C55 112.1(5) . . ?
N11 C56 H56 124.0 . . ?
C55 C56 H56 124.0 . . ?
C58 C57 C61 118.6(5) . . ?
C58 C57 C52 120.3(4) . . ?
C61 C57 C52 121.1(5) . . ?
C57 C58 C59 118.8(5) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 H58 120.6 . . ?
N12 C59 C58 122.6(5) . . ?
N12 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
N12 C60 C61 122.5(5) . . ?
N12 C60 H60 118.7 . . ?
C61 C60 H60 118.7 . . ?
C57 C61 C60 119.2(5) . . ?
C57 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
F8 C62 F9 106.4(6) . . ?
F8 C62 F7 107.9(6) . . ?
F9 C62 F7 104.5(7) . . ?
F8 C62 C63 114.2(6) . . ?
F9 C62 C63 113.4(5) . . ?
F7 C62 C63 109.8(6) . . ?
O3 C63 C64 128.4(5) . . ?
O3 C63 C62 112.7(5) . . ?
C64 C63 C62 118.8(5) . . ?
C63 C64 C65 121.6(5) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
O4 C65 C64 128.7(5) . . ?
O4 C65 C66 113.3(5) . . ?
C64 C65 C66 117.9(5) . . ?
F12 C66 F10 107.5(6) . . ?
F12 C66 F11 107.7(6) . . ?
F10 C66 F11 105.9(6) . . ?
F12 C66 C65 110.3(5) . . ?
F10 C66 C65 113.0(5) . . ?
F11 C66 C65 112.1(5) . . ?
O5 C67 H67A 109.5 . . ?
O5 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O5 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C1 N1 C4 106.9(4) . . ?
C1 N1 Co1 127.1(4) . . ?
C4 N1 Co1 124.6(3) . . ?
C9 N2 C6 106.2(4) . . ?
C9 N2 Co1 127.1(4) . . ?
C6 N2 Co1 125.5(3) . . ?
C13 N3 C12 117.5(4) . . ?
C13 N3 Cd2 121.5(4) . . ?
C12 N3 Cd2 120.4(3) . . ?
C15 N4 C18 106.8(4) . . ?
C15 N4 Co1 127.1(3) . . ?
C18 N4 Co1 124.9(3) . . ?
C23 N5 C20 106.5(4) . . ?
C23 N5 Co1 127.5(4) . . ?
C20 N5 Co1 125.4(3) . . ?
C26 N6 C27 116.7(4) . . ?
C26 N6 Cd1 121.7(4) . 1_655 ?
C27 N6 Cd1 121.6(3) . 1_655 ?
C34 N7 C37 106.2(4) . . ?
C34 N7 Co2 128.0(4) . . ?
C37 N7 Co2 123.8(3) . . ?
C42 N8 C39 106.6(4) . . ?
C42 N8 Co2 128.0(4) . . ?
C39 N8 Co2 123.4(3) . . ?
C45 N9 C46 118.1(5) . . ?
C45 N9 Cd3 119.5(3) . . ?
C46 N9 Cd3 121.9(4) . . ?
C48 N10 C51 107.4(4) . . ?
C48 N10 Co2 126.6(4) . . ?
C51 N10 Co2 124.7(3) . . ?
C56 N11 C53 106.0(4) . . ?
C56 N11 Co2 127.2(4) . . ?
C53 N11 Co2 124.7(3) . . ?
C60 N12 C59 118.3(4) . . ?
C60 N12 Cd2 121.5(3) . 2_586 ?
C59 N12 Cd2 120.1(4) . 2_586 ?
C30 O1 Co1 123.9(3) . . ?
C32 O2 Co1 123.4(3) . . ?
C63 O3 Co2 123.4(3) . . ?
C65 O4 Co2 123.6(4) . . ?
C67 O5 H5 109.5 . . ?
Cd3 Cl1 Cd1 89.06(4) 2_676 . ?
Cd1 Cl2 Cd3 88.79(4) . . ?
Cd3 Cl3 Cd2 86.09(4) . . ?
Cd2 Cl4 Cd3 87.63(4) . . ?
Cd2 Cl5 Cd2 90.64(4) 2_686 . ?
N4 Co1 N1 88.37(17) . . ?
N4 Co1 N2 90.00(17) . . ?
N1 Co1 N2 90.13(18) . . ?
N4 Co1 N5 90.48(17) . . ?
N1 Co1 N5 90.73(18) . . ?
N2 Co1 N5 179.02(17) . . ?
N4 Co1 O2 88.14(16) . . ?
N1 Co1 O2 176.41(16) . . ?
N2 Co1 O2 90.71(16) . . ?
N5 Co1 O2 88.45(17) . . ?
N4 Co1 O1 177.83(16) . . ?
N1 Co1 O1 89.72(16) . . ?
N2 Co1 O1 88.96(16) . . ?
N5 Co1 O1 90.59(16) . . ?
O2 Co1 O1 93.78(14) . . ?
N10 Co2 N7 88.37(17) . . ?
N10 Co2 O4 176.73(17) . . ?
N7 Co2 O4 88.69(16) . . ?
N10 Co2 N11 90.41(18) . . ?
N7 Co2 N11 88.91(18) . . ?
O4 Co2 N11 90.96(17) . . ?
N10 Co2 O3 88.73(16) . . ?
N7 Co2 O3 176.78(16) . . ?
O4 Co2 O3 94.25(15) . . ?
N11 Co2 O3 89.73(17) . . ?
N10 Co2 N8 89.53(18) . . ?
N7 Co2 N8 90.91(18) . . ?
O4 Co2 N8 89.09(17) . . ?
N11 Co2 N8 179.8(2) . . ?
O3 Co2 N8 90.44(17) . . ?
N6 Cd1 N6 180.000(1) 2_776 1_455 ?
N6 Cd1 Cl2 88.52(11) 2_776 2_676 ?
N6 Cd1 Cl2 91.48(11) 1_455 2_676 ?
N6 Cd1 Cl2 91.48(11) 2_776 . ?
N6 Cd1 Cl2 88.52(11) 1_455 . ?
Cl2 Cd1 Cl2 180.0 2_676 . ?
N6 Cd1 Cl1 93.57(11) 2_776 2_676 ?
N6 Cd1 Cl1 86.43(11) 1_455 2_676 ?
Cl2 Cd1 Cl1 89.40(4) 2_676 2_676 ?
Cl2 Cd1 Cl1 90.60(4) . 2_676 ?
N6 Cd1 Cl1 86.43(11) 2_776 . ?
N6 Cd1 Cl1 93.57(11) 1_455 . ?
Cl2 Cd1 Cl1 90.60(4) 2_676 . ?
Cl2 Cd1 Cl1 89.40(4) . . ?
Cl1 Cd1 Cl1 180.0 2_676 . ?
N12 Cd2 N3 85.83(15) 2_586 . ?
N12 Cd2 Cl4 171.02(11) 2_586 . ?
N3 Cd2 Cl4 86.41(11) . . ?
N12 Cd2 Cl5 86.43(11) 2_586 2_686 ?
N3 Cd2 Cl5 96.74(11) . 2_686 ?
Cl4 Cd2 Cl5 90.01(4) . 2_686 ?
N12 Cd2 Cl5 92.08(11) 2_586 . ?
N3 Cd2 Cl5 173.41(11) . . ?
Cl4 Cd2 Cl5 96.12(4) . . ?
Cl5 Cd2 Cl5 89.36(4) 2_686 . ?
N12 Cd2 Cl3 90.53(11) 2_586 . ?
N3 Cd2 Cl3 81.45(11) . . ?
Cl4 Cd2 Cl3 92.77(4) . . ?
Cl5 Cd2 Cl3 176.58(4) 2_686 . ?
Cl5 Cd2 Cl3 92.33(4) . . ?
N9 Cd3 Cl1 170.24(11) . 2_676 ?
N9 Cd3 Cl4 88.26(11) . . ?
Cl1 Cd3 Cl4 94.75(4) 2_676 . ?
N9 Cd3 Cl3 87.64(11) . . ?
Cl1 Cd3 Cl3 101.42(4) 2_676 . ?
Cl4 Cd3 Cl3 93.38(4) . . ?
N9 Cd3 Cl2 83.74(11) . . ?
Cl1 Cd3 Cl2 91.55(4) 2_676 . ?
Cl4 Cd3 Cl2 166.92(4) . . ?
Cl3 Cd3 Cl2 96.59(4) . . ?
O6 C68 C69 113.4(7) . . ?
O6 C68 H68A 108.9 . . ?
C69 C68 H68A 108.9 . . ?
O6 C68 H68B 108.9 . . ?
C69 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O6 C70 C71 112.6(6) . . ?
O6 C70 H70A 109.1 . . ?
C71 C70 H70A 109.1 . . ?
O6 C70 H70B 109.1 . . ?
C71 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 O6 C68 114.8(6) . . ?
O7 C73 C74 113.7(7) . . ?
O7 C73 H73A 108.8 . . ?
C74 C73 H73A 108.8 . . ?
O7 C73 H73B 108.8 . . ?
C74 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O7 C75 C76 113.7(7) . . ?
O7 C75 H75A 108.8 . . ?
C76 C75 H75A 108.8 . . ?
O7 C75 H75B 108.8 . . ?
C76 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 O7 C75 114.9(6) . . ?
O8 C77 N13 125.6(7) . . ?
O8 C77 H77 117.2 . . ?
N13 C77 H77 117.2 . . ?
N13 C78 H78A 109.5 . . ?
N13 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N13 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N13 C79 H79A 109.5 . . ?
N13 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N13 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 N13 C78 119.7(7) . . ?
C77 N13 C79 123.5(8) . . ?
C78 N13 C79 116.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        29.11
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.541
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.145

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 183 57 ' '
2 0.295 0.020 0.086 26 4 ' '
3 0.316 0.524 0.082 20 3 ' '
4 0.704 -0.020 0.914 26 4 ' '
5 0.684 0.476 0.918 20 3 ' '
_platon_squeeze_details          
;
;







#===END

_database_code_depnum_ccdc_archive 'CCDC 984820'
