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

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#                                CCDC 
# 
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# 
#  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
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H82 Br2 Co N4 O4'
_chemical_formula_weight         997.93

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.0231(6)
_cell_length_b                   19.3117(7)
_cell_length_c                   32.4862(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.744(2)
_cell_angle_gamma                90.00
_cell_volume                     10047.7(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.54

_exptl_crystal_description       ?
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4216
_exptl_absorpt_coefficient_mu    1.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7427
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 8.366
_diffrn_reflns_number            75424
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.68
_reflns_number_total             18833
_reflns_number_gt                9111
_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    ORTEP-32
_computing_publication_material  WinGX

_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)+(0.0929P)²+23.7743P] 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         18833
_refine_ls_number_parameters     1074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2290
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.3310(4) -0.1107(3) 0.91930(19) 0.0207(15) Uani 1 1 d . . .
C2 C 0.3301(4) -0.0687(4) 0.9551(2) 0.0295(18) Uani 1 1 d . . .
H32 H 0.3431 -0.0891 0.9812 0.035 Uiso 1 1 calc R . .
C3 C 0.3111(4) 0.0000(4) 0.9533(2) 0.0313(18) Uani 1 1 d . . .
H7 H 0.3126 0.0268 0.9778 0.038 Uiso 1 1 calc R . .
C4 C 0.2897(4) 0.0310(3) 0.9162(2) 0.0253(16) Uani 1 1 d . . .
C5 C 0.2889(4) -0.0077(3) 0.8805(2) 0.0279(17) Uani 1 1 d . . .
H13 H 0.2743 0.0138 0.8549 0.033 Uiso 1 1 calc R . .
C6 C 0.3091(4) -0.0780(3) 0.8812(2) 0.0232(16) Uani 1 1 d . . .
C7 C 0.3056(4) -0.1148(4) 0.8411(2) 0.0255(16) Uani 1 1 d . . .
C8 C 0.3268(4) -0.2113(3) 0.79860(19) 0.0296(17) Uani 1 1 d . . .
H49A H 0.3473 -0.1789 0.7776 0.036 Uiso 1 1 calc R . .
H49B H 0.2675 -0.2220 0.7918 0.036 Uiso 1 1 calc R . .
C9 C 0.3781(5) -0.2774(4) 0.7987(2) 0.044(2) Uani 1 1 d . . .
H44A H 0.3527 -0.3111 0.7791 0.052 Uiso 1 1 calc R . .
H44B H 0.4354 -0.2672 0.7899 0.052 Uiso 1 1 calc R . .
C10 C 0.4067(4) -0.3719(4) 0.8416(2) 0.0313(18) Uani 1 1 d . . .
C11 C 0.4134(4) -0.4063(4) 0.8834(2) 0.0298(18) Uani 1 1 d . . .
C12 C 0.4314(4) -0.4774(4) 0.8835(2) 0.0325(18) Uani 1 1 d . . .
H19 H 0.4374 -0.5010 0.8581 0.039 Uiso 1 1 calc R . .
C13 C 0.4404(4) -0.5132(4) 0.9195(2) 0.0341(19) Uani 1 1 d . . .
C14 C 0.4310(4) -0.4805(4) 0.9568(2) 0.0296(17) Uani 1 1 d . . .
H23 H 0.4363 -0.5057 0.9819 0.036 Uiso 1 1 calc R . .
C15 C 0.4137(4) -0.4106(4) 0.9571(2) 0.0307(18) Uani 1 1 d . . .
H47 H 0.4076 -0.3882 0.9829 0.037 Uiso 1 1 calc R . .
C16 C 0.4048(4) -0.3712(4) 0.92102(19) 0.0245(16) Uani 1 1 d . . .
C17 C 0.1211(7) -0.2859(7) 0.8217(3) 0.123(5) Uani 1 1 d . . .
H79A H 0.1742 -0.3040 0.8329 0.185 Uiso 1 1 calc R . .
H79B H 0.1279 -0.2713 0.7931 0.185 Uiso 1 1 calc R . .
H79C H 0.0783 -0.3221 0.8227 0.185 Uiso 1 1 calc R . .
C18 C 0.0944(6) -0.2241(6) 0.8473(3) 0.090(4) Uani 1 1 d . . .
H73A H 0.0441 -0.2029 0.8341 0.107 Uiso 1 1 calc R . .
H73B H 0.1394 -0.1890 0.8476 0.107 Uiso 1 1 calc R . .
C19 C 0.0754(5) -0.2437(5) 0.8914(2) 0.053(2) Uani 1 1 d . . .
H36A H 0.0365 -0.2092 0.9027 0.064 Uiso 1 1 calc R . .
H36B H 0.0474 -0.2894 0.8915 0.064 Uiso 1 1 calc R . .
C20 C 0.1531(5) -0.2467(4) 0.9184(2) 0.052(2) Uani 1 1 d . . .
H43A H 0.1717 -0.1988 0.9246 0.062 Uiso 1 1 calc R . .
H43B H 0.1977 -0.2696 0.9030 0.062 Uiso 1 1 calc R . .
C21 C 0.0042(5) -0.1884(4) 1.0626(2) 0.055(2) Uani 1 1 d . . .
H56A H 0.0058 -0.2391 1.0635 0.083 Uiso 1 1 calc R . .
H56B H -0.0431 -0.1717 1.0782 0.083 Uiso 1 1 calc R . .
H56C H 0.0563 -0.1698 1.0748 0.083 Uiso 1 1 calc R . .
C22 C -0.0054(5) -0.1647(4) 1.0183(2) 0.047(2) Uani 1 1 d . . .
H50A H -0.0138 -0.1139 1.0179 0.057 Uiso 1 1 calc R . .
H50B H -0.0560 -0.1864 1.0057 0.057 Uiso 1 1 calc R . .
C23 C 0.0695(5) -0.1825(4) 0.9923(2) 0.0359(19) Uani 1 1 d . . .
H41A H 0.0675 -0.1548 0.9667 0.043 Uiso 1 1 calc R . .
H41B H 0.1219 -0.1713 1.0078 0.043 Uiso 1 1 calc R . .
C24 C 0.0677(4) -0.2593(3) 0.9817(2) 0.0299(17) Uani 1 1 d . . .
H30A H 0.0631 -0.2860 1.0076 0.036 Uiso 1 1 calc R . .
H30B H 0.0169 -0.2688 0.9645 0.036 Uiso 1 1 calc R . .
C25 C 0.1898(7) -0.5013(6) 0.9471(3) 0.091(3) Uiso 1 1 d . . .
H85A H 0.2346 -0.5354 0.9445 0.136 Uiso 1 1 calc R . .
H85B H 0.1406 -0.5239 0.9583 0.136 Uiso 1 1 calc R . .
H85C H 0.2086 -0.4640 0.9656 0.136 Uiso 1 1 calc R . .
C26 C 0.1692(6) -0.4739(5) 0.9084(4) 0.110(5) Uani 1 1 d . . .
H67A H 0.1093 -0.4777 0.9004 0.132 Uiso 1 1 calc R . .
H67B H 0.2051 -0.4904 0.8861 0.132 Uiso 1 1 calc R . .
C27 C 0.1977(7) -0.3949(6) 0.9286(6) 0.201(10) Uani 1 1 d . . .
H94A H 0.2467 -0.4010 0.9475 0.241 Uiso 1 1 calc R . .
H94B H 0.2143 -0.3639 0.9060 0.241 Uiso 1 1 calc R . .
C28 C 0.1290(5) -0.3617(4) 0.9513(3) 0.054(2) Uani 1 1 d . . .
H61A H 0.1232 -0.3857 0.9780 0.065 Uiso 1 1 calc R . .
H61B H 0.0759 -0.3678 0.9353 0.065 Uiso 1 1 calc R . .
C29 C 0.3064(5) -0.3111(4) 1.0942(3) 0.061(3) Uani 1 1 d . . .
H59A H 0.2637 -0.2832 1.1074 0.091 Uiso 1 1 calc R . .
H59B H 0.3611 -0.3015 1.1072 0.091 Uiso 1 1 calc R . .
H59C H 0.2932 -0.3604 1.0973 0.091 Uiso 1 1 calc R . .
C30 C 0.3082(5) -0.2932(4) 1.0491(2) 0.044(2) Uani 1 1 d . . .
H45A H 0.3500 -0.3227 1.0357 0.052 Uiso 1 1 calc R . .
H45B H 0.3257 -0.2443 1.0461 0.052 Uiso 1 1 calc R . .
C31 C 0.2230(4) -0.3034(4) 1.0276(2) 0.043(2) Uani 1 1 d . . .
H46A H 0.2098 -0.3535 1.0261 0.051 Uiso 1 1 calc R . .
H46B H 0.1794 -0.2803 1.0436 0.051 Uiso 1 1 calc R . .
C32 C 0.2232(4) -0.2734(4) 0.9843(2) 0.0373(19) Uani 1 1 d . . .
H53A H 0.2335 -0.2229 0.9863 0.045 Uiso 1 1 calc R . .
H53B H 0.2701 -0.2941 0.9694 0.045 Uiso 1 1 calc R . .
C33 C 0.4997(4) -0.1886(4) 1.0603(2) 0.0370(19) Uani 1 1 d . . .
H55A H 0.5037 -0.2392 1.0623 0.056 Uiso 1 1 calc R . .
H55B H 0.4506 -0.1726 1.0748 0.056 Uiso 1 1 calc R . .
H55C H 0.5500 -0.1676 1.0728 0.056 Uiso 1 1 calc R . .
C34 C 0.4915(4) -0.1674(4) 1.0146(2) 0.0347(19) Uani 1 1 d . . .
H40A H 0.4418 -0.1904 1.0019 0.042 Uiso 1 1 calc R . .
H40B H 0.4825 -0.1167 1.0128 0.042 Uiso 1 1 calc R . .
C35 C 0.5671(4) -0.1861(3) 0.9907(2) 0.0333(18) Uani 1 1 d . . .
H37A H 0.6183 -0.1743 1.0070 0.040 Uiso 1 1 calc R . .
H37B H 0.5673 -0.1591 0.9648 0.040 Uiso 1 1 calc R . .
C36 C 0.5668(4) -0.2633(3) 0.9807(2) 0.0275(17) Uani 1 1 d . . .
H28A H 0.5608 -0.2893 1.0067 0.033 Uiso 1 1 calc R . .
H28B H 0.5170 -0.2735 0.9629 0.033 Uiso 1 1 calc R . .
C37 C 0.6182(6) -0.2909(5) 0.8228(3) 0.078(3) Uani 1 1 d . . .
H69A H 0.6729 -0.3074 0.8329 0.117 Uiso 1 1 calc R . .
H69B H 0.6212 -0.2782 0.7937 0.117 Uiso 1 1 calc R . .
H69C H 0.5766 -0.3276 0.8259 0.117 Uiso 1 1 calc R . .
C38 C 0.5932(5) -0.2285(4) 0.8474(2) 0.052(2) Uani 1 1 d . . .
H62A H 0.5429 -0.2071 0.8342 0.063 Uiso 1 1 calc R . .
H62B H 0.6387 -0.1939 0.8473 0.063 Uiso 1 1 calc R . .
C39 C 0.5748(5) -0.2478(4) 0.8916(2) 0.042(2) Uani 1 1 d . . .
H26A H 0.5380 -0.2122 0.9034 0.051 Uiso 1 1 calc R . .
H26B H 0.5447 -0.2926 0.8918 0.051 Uiso 1 1 calc R . .
C40 C 0.6537(4) -0.2537(4) 0.9182(2) 0.039(2) Uani 1 1 d . . .
H34A H 0.6756 -0.2065 0.9236 0.047 Uiso 1 1 calc R . .
H34B H 0.6961 -0.2790 0.9024 0.047 Uiso 1 1 calc R . .
C41 C 0.6552(6) -0.4785(5) 0.8802(3) 0.080(3) Uani 1 1 d . . .
H89A H 0.6034 -0.4517 0.8773 0.120 Uiso 1 1 calc R . .
H89B H 0.6454 -0.5259 0.8705 0.120 Uiso 1 1 calc R . .
H89C H 0.6985 -0.4568 0.8639 0.120 Uiso 1 1 calc R . .
C42 C 0.6835(5) -0.4801(4) 0.9250(3) 0.052(2) Uani 1 1 d . . .
H63A H 0.7320 -0.5115 0.9283 0.063 Uiso 1 1 calc R . .
H63B H 0.6379 -0.4988 0.9416 0.063 Uiso 1 1 calc R . .
C43 C 0.7076(5) -0.4089(4) 0.9410(3) 0.052(2) Uani 1 1 d . . .
H70A H 0.7375 -0.3834 0.9195 0.062 Uiso 1 1 calc R . .
H70B H 0.7461 -0.4139 0.9652 0.062 Uiso 1 1 calc R . .
C44 C 0.6311(4) -0.3673(3) 0.9532(2) 0.0333(18) Uani 1 1 d . . .
H39A H 0.5869 -0.3739 0.9316 0.040 Uiso 1 1 calc R . .
H39B H 0.6102 -0.3870 0.9790 0.040 Uiso 1 1 calc R . .
C45 C 0.8027(5) -0.3117(5) 1.0959(2) 0.059(3) Uani 1 1 d . . .
H57A H 0.7599 -0.2831 1.1086 0.088 Uiso 1 1 calc R . .
H57B H 0.8571 -0.3025 1.1094 0.088 Uiso 1 1 calc R . .
H57C H 0.7885 -0.3608 1.0991 0.088 Uiso 1 1 calc R . .
C46 C 0.8064(5) -0.2944(4) 1.0506(2) 0.049(2) Uani 1 1 d . . .
H51A H 0.8473 -0.3252 1.0375 0.059 Uiso 1 1 calc R . .
H51B H 0.8257 -0.2460 1.0474 0.059 Uiso 1 1 calc R . .
C47 C 0.7208(4) -0.3030(4) 1.0289(2) 0.0374(19) Uani 1 1 d . . .
H48A H 0.7049 -0.3526 1.0285 0.045 Uiso 1 1 calc R . .
H48B H 0.6782 -0.2772 1.0441 0.045 Uiso 1 1 calc R . .
C48 C 0.7234(4) -0.2761(4) 0.9851(2) 0.0346(19) Uani 1 1 d . . .
H38A H 0.7711 -0.2978 0.9713 0.041 Uiso 1 1 calc R . .
H38B H 0.7333 -0.2255 0.9859 0.041 Uiso 1 1 calc R . .
C49 C 0.9057(4) -0.3723(4) 0.9196(2) 0.0236(16) Uani 1 1 d . . .
C50 C 0.9178(4) -0.4136(4) 0.9550(2) 0.0279(17) Uani 1 1 d . . .
H31 H 0.9129 -0.3924 0.9812 0.034 Uiso 1 1 calc R . .
C51 C 0.9362(4) -0.4831(4) 0.9536(2) 0.0287(17) Uani 1 1 d . . .
H22 H 0.9447 -0.5090 0.9782 0.034 Uiso 1 1 calc R . .
C52 C 0.9419(4) -0.5137(3) 0.9158(2) 0.0284(17) Uani 1 1 d . . .
C53 C 0.9329(4) -0.4760(4) 0.8803(2) 0.0323(18) Uani 1 1 d . . .
H20 H 0.9402 -0.4981 0.8546 0.039 Uiso 1 1 calc R . .
C54 C 0.9132(4) -0.4056(4) 0.8811(2) 0.0294(17) Uani 1 1 d . . .
C55 C 0.9038(5) -0.3691(4) 0.8406(2) 0.0367(19) Uani 1 1 d . . .
C56 C 0.8728(5) -0.2719(4) 0.7989(2) 0.042(2) Uani 1 1 d . . .
H42A H 0.8487 -0.3055 0.7788 0.050 Uiso 1 1 calc R . .
H42B H 0.9292 -0.2590 0.7900 0.050 Uiso 1 1 calc R . .
C57 C 0.8183(5) -0.2085(4) 0.8004(2) 0.039(2) Uani 1 1 d . . .
H54A H 0.8351 -0.1747 0.7793 0.047 Uiso 1 1 calc R . .
H54B H 0.7592 -0.2213 0.7948 0.047 Uiso 1 1 calc R . .
C58 C 0.7960(5) -0.1144(4) 0.8453(2) 0.0328(18) Uani 1 1 d . . .
C59 C 0.8022(4) -0.0796(3) 0.8860(2) 0.0255(17) Uani 1 1 d . . .
C60 C 0.7810(4) -0.0089(4) 0.8869(2) 0.0313(18) Uani 1 1 d . . .
H17 H 0.7640 0.0136 0.8620 0.038 Uiso 1 1 calc R . .
C61 C 0.7846(4) 0.0278(3) 0.9228(2) 0.0283(17) Uani 1 1 d . . .
C62 C 0.8087(4) -0.0042(4) 0.9597(2) 0.0301(17) Uani 1 1 d . . .
H11 H 0.8115 0.0216 0.9846 0.036 Uiso 1 1 calc R . .
C63 C 0.8281(4) -0.0733(4) 0.95964(19) 0.0283(17) Uani 1 1 d . . .
H35 H 0.8424 -0.0953 0.9850 0.034 Uiso 1 1 calc R . .
C64 C 0.8276(4) -0.1130(3) 0.9229(2) 0.0237(16) Uani 1 1 d . . .
C65 C 1.0263(9) 0.2634(6) 0.8201(4) 0.138(6) Uani 1 1 d . . .
H92A H 0.9887 0.2733 0.7965 0.206 Uiso 1 1 calc R . .
H92B H 1.0652 0.3021 0.8243 0.206 Uiso 1 1 calc R . .
H92C H 0.9936 0.2573 0.8449 0.206 Uiso 1 1 calc R . .
C66 C 1.0743(8) 0.1986(5) 0.8121(3) 0.097(4) Uani 1 1 d . . .
H91A H 1.1098 0.1881 0.8367 0.117 Uiso 1 1 calc R . .
H91B H 1.1119 0.2074 0.7890 0.117 Uiso 1 1 calc R . .
C67 C 1.0215(6) 0.1350(5) 0.8016(3) 0.074(3) Uani 1 1 d . . .
H86A H 0.9900 0.1218 0.8262 0.089 Uiso 1 1 calc R . .
H86B H 0.9802 0.1474 0.7795 0.089 Uiso 1 1 calc R . .
C68 C 1.0703(5) 0.0736(4) 0.7880(2) 0.052(2) Uani 1 1 d . . .
H66A H 1.1196 0.0686 0.8068 0.062 Uiso 1 1 calc R . .
H66B H 1.0912 0.0838 0.7602 0.062 Uiso 1 1 calc R . .
C69 C 1.2019(9) -0.1208(6) 0.6827(4) 0.142(6) Uani 1 1 d . . .
H10A H 1.1574 -0.1306 0.6621 0.213 Uiso 1 1 calc R . .
H10B H 1.2461 -0.1556 0.6806 0.213 Uiso 1 1 calc R . .
H10C H 1.2251 -0.0747 0.6776 0.213 Uiso 1 1 calc R . .
C70 C 1.1675(7) -0.1230(7) 0.7243(3) 0.130(6) Uani 1 1 d . . .
H96A H 1.2136 -0.1223 0.7453 0.156 Uiso 1 1 calc R . .
H96B H 1.1353 -0.1663 0.7278 0.156 Uiso 1 1 calc R . .
C71 C 1.1098(7) -0.0592(7) 0.7301(3) 0.116(5) Uani 1 1 d . . .
H88A H 1.1400 -0.0171 0.7216 0.139 Uiso 1 1 calc R . .
H88B H 1.0600 -0.0643 0.7115 0.139 Uiso 1 1 calc R . .
C72 C 1.0828(5) -0.0498(5) 0.7708(2) 0.058(3) Uani 1 1 d . . .
H76A H 1.1346 -0.0453 0.7881 0.070 Uiso 1 1 calc R . .
H76B H 1.0575 -0.0945 0.7786 0.070 Uiso 1 1 calc R . .
C73 C 1.0717(6) -0.0151(4) 0.9386(3) 0.064(3) Uani 1 1 d . . .
H71A H 1.1225 -0.0432 0.9379 0.096 Uiso 1 1 calc R . .
H71B H 1.0413 -0.0262 0.9635 0.096 Uiso 1 1 calc R . .
H71C H 1.0867 0.0341 0.9389 0.096 Uiso 1 1 calc R . .
C74 C 1.0209(7) -0.0292(6) 0.9037(3) 0.089(4) Uani 1 1 d . . .
H77A H 0.9688 -0.0020 0.9054 0.107 Uiso 1 1 calc R . .
H77B H 1.0055 -0.0789 0.9040 0.107 Uiso 1 1 calc R . .
C75 C 1.0630(6) -0.0124(5) 0.8616(2) 0.070(3) Uani 1 1 d . . .
H60A H 1.0888 0.0342 0.8628 0.084 Uiso 1 1 calc R . .
H60B H 1.1071 -0.0468 0.8561 0.084 Uiso 1 1 calc R . .
C76 C 0.9961(5) -0.0149(4) 0.8282(2) 0.042(2) Uani 1 1 d . . .
H68A H 0.9504 0.0168 0.8357 0.050 Uiso 1 1 calc R . .
H68B H 0.9728 -0.0624 0.8270 0.050 Uiso 1 1 calc R . .
C77 C 0.7769(8) -0.0810(9) 0.7018(3) 0.150(6) Uani 1 1 d . . .
H11A H 0.7577 -0.0980 0.7283 0.225 Uiso 1 1 calc R . .
H11B H 0.8066 -0.1181 0.6877 0.225 Uiso 1 1 calc R . .
H11C H 0.7287 -0.0663 0.6847 0.225 Uiso 1 1 calc R . .
C78 C 0.8360(7) -0.0193(9) 0.7090(3) 0.149(7) Uani 1 1 d . . .
H95A H 0.8048 0.0223 0.7177 0.178 Uiso 1 1 calc R . .
H95B H 0.8665 -0.0082 0.6838 0.178 Uiso 1 1 calc R . .
C79 C 0.9019(6) -0.0465(6) 0.7470(3) 0.088(3) Uani 1 1 d . . .
H82A H 0.8714 -0.0614 0.7715 0.106 Uiso 1 1 calc R . .
H82B H 0.9373 -0.0852 0.7376 0.106 Uiso 1 1 calc R . .
C80 C 0.9500(6) 0.0138(4) 0.7552(3) 0.074(3) Uani 1 1 d . . .
H83A H 0.9127 0.0498 0.7662 0.089 Uiso 1 1 calc R . .
H83B H 0.9712 0.0312 0.7289 0.089 Uiso 1 1 calc R . .
C81 C 0.4978(11) -0.2105(6) 0.6956(3) 0.164(7) Uani 1 1 d . . .
H10H H 0.5010 -0.2400 0.7202 0.247 Uiso 1 1 calc R . .
H10I H 0.5249 -0.2339 0.6728 0.247 Uiso 1 1 calc R . .
H10J H 0.4391 -0.2018 0.6880 0.247 Uiso 1 1 calc R . .
C82 C 0.5428(12) -0.1402(7) 0.7049(3) 0.202(10) Uani 1 1 d . . .
H10D H 0.6032 -0.1486 0.7100 0.243 Uiso 1 1 calc R . .
H10E H 0.5362 -0.1092 0.6808 0.243 Uiso 1 1 calc R . .
C83 C 0.5065(7) -0.1055(5) 0.7425(3) 0.095(4) Uani 1 1 d . . .
H99A H 0.5130 -0.1360 0.7669 0.114 Uiso 1 1 calc R . .
H99B H 0.4462 -0.0961 0.7376 0.114 Uiso 1 1 calc R . .
C84 C 0.5546(6) -0.0366(5) 0.7500(2) 0.067(3) Uani 1 1 d . . .
H81A H 0.6147 -0.0471 0.7544 0.080 Uiso 1 1 calc R . .
H81B H 0.5487 -0.0075 0.7250 0.080 Uiso 1 1 calc R . .
C85 C 0.7857(6) 0.1521(5) 0.8023(3) 0.081(3) Uani 1 1 d . . .
H78A H 0.8137 0.1125 0.8156 0.121 Uiso 1 1 calc R . .
H78B H 0.8038 0.1950 0.8160 0.121 Uiso 1 1 calc R . .
H78C H 0.8003 0.1538 0.7732 0.121 Uiso 1 1 calc R . .
C86 C 0.6917(6) 0.1442(5) 0.8055(2) 0.061(3) Uani 1 1 d . . .
H80A H 0.6767 0.1483 0.8347 0.073 Uiso 1 1 calc R . .
H80B H 0.6636 0.1823 0.7901 0.073 Uiso 1 1 calc R . .
C87 C 0.6603(5) 0.0760(4) 0.7887(2) 0.043(2) Uani 1 1 d . . .
H75A H 0.6819 0.0379 0.8064 0.052 Uiso 1 1 calc R . .
H75B H 0.6812 0.0689 0.7607 0.052 Uiso 1 1 calc R . .
C88 C 0.5658(5) 0.0744(4) 0.7873(2) 0.047(2) Uani 1 1 d . . .
H58A H 0.5460 0.0998 0.8116 0.056 Uiso 1 1 calc R . .
H58B H 0.5461 0.1002 0.7625 0.056 Uiso 1 1 calc R . .
C89 C 0.3034(8) 0.1387(8) 0.7828(4) 0.137(6) Uani 1 1 d . . .
H98A H 0.3363 0.1290 0.8081 0.206 Uiso 1 1 calc R . .
H98B H 0.2456 0.1491 0.7898 0.206 Uiso 1 1 calc R . .
H98C H 0.3273 0.1786 0.7688 0.206 Uiso 1 1 calc R . .
C90 C 0.3048(7) 0.0707(7) 0.7524(4) 0.101(4) Uani 1 1 d . . .
H10F H 0.2714 0.0332 0.7644 0.121 Uiso 1 1 calc R . .
H10G H 0.2787 0.0830 0.7253 0.121 Uiso 1 1 calc R . .
C91 C 0.3935(6) 0.0447(6) 0.7461(3) 0.093(4) Uani 1 1 d . . .
H97A H 0.3926 0.0087 0.7243 0.112 Uiso 1 1 calc R . .
H97B H 0.4287 0.0835 0.7368 0.112 Uiso 1 1 calc R . .
C92 C 0.4306(5) 0.0146(6) 0.7858(3) 0.082(4) Uani 1 1 d . . .
H72A H 0.4167 0.0458 0.8088 0.099 Uiso 1 1 calc R . .
H72B H 0.4036 -0.0306 0.7909 0.099 Uiso 1 1 calc R . .
C93 C 0.5551(5) -0.0084(4) 0.9433(2) 0.040(2) Uani 1 1 d . . .
H65A H 0.5982 0.0277 0.9436 0.060 Uiso 1 1 calc R . .
H65B H 0.5668 -0.0413 0.9657 0.060 Uiso 1 1 calc R . .
H65C H 0.5003 0.0130 0.9470 0.060 Uiso 1 1 calc R . .
C94 C 0.5550(5) -0.0463(4) 0.9023(2) 0.040(2) Uani 1 1 d . . .
H64A H 0.6090 -0.0705 0.8995 0.048 Uiso 1 1 calc R . .
H64B H 0.5103 -0.0817 0.9018 0.048 Uiso 1 1 calc R . .
C95 C 0.5413(5) 0.0026(4) 0.8661(2) 0.0372(19) Uani 1 1 d . . .
H52A H 0.4854 0.0240 0.8675 0.045 Uiso 1 1 calc R . .
H52B H 0.5835 0.0400 0.8676 0.045 Uiso 1 1 calc R . .
C96 C 0.5480(5) -0.0357(4) 0.8259(2) 0.050(2) Uani 1 1 d . . .
H74A H 0.5121 -0.0773 0.8270 0.060 Uiso 1 1 calc R . .
H74B H 0.6063 -0.0520 0.8237 0.060 Uiso 1 1 calc R . .
N1 N 0.3812(3) -0.3071(3) 0.84031(15) 0.0271(14) Uani 1 1 d . . .
N2 N 0.3344(3) -0.1795(3) 0.83951(15) 0.0256(14) Uani 1 1 d . . .
N3 N 0.1430(3) -0.2852(3) 0.95921(18) 0.0353(16) Uani 1 1 d . . .
N4 N 0.8281(4) -0.1775(3) 0.84204(16) 0.0316(15) Uani 1 1 d . . .
N5 N 0.8782(4) -0.3036(3) 0.84012(15) 0.0296(14) Uani 1 1 d . . .
N6 N 1.0253(4) 0.0046(3) 0.78597(16) 0.0342(15) Uani 1 1 d . . .
N7 N 0.5246(4) 0.0040(3) 0.78648(18) 0.0472(18) Uani 1 1 d . . .
N102 N 0.6437(3) -0.2903(3) 0.95939(16) 0.0297(14) Uani 1 1 d . . .
O1 O 0.3866(3) -0.3049(2) 0.92449(12) 0.0257(11) Uani 1 1 d . . .
O2 O 0.3509(3) -0.1765(2) 0.92366(12) 0.0259(11) Uani 1 1 d . . .
O3 O 0.2752(3) -0.0833(2) 0.81003(14) 0.0352(12) Uani 1 1 d . . .
O4 O 0.4260(3) -0.4070(3) 0.81065(15) 0.0481(15) Uani 1 1 d . . .
O5 O 0.8490(3) -0.1788(2) 0.92602(12) 0.0248(11) Uani 1 1 d . . .
O6 O 0.8874(3) -0.3062(2) 0.92430(12) 0.0245(11) Uani 1 1 d . . .
O7 O 0.9212(4) -0.4027(3) 0.80871(15) 0.0602(17) Uani 1 1 d . . .
O8 O 0.7605(3) -0.0822(2) 0.81528(14) 0.0451(14) Uani 1 1 d . . .
Co1 Co 0.36316(5) -0.24163(5) 0.88174(2) 0.0226(2) Uani 1 1 d . . .
Co2 Co 0.86123(6) -0.24149(5) 0.88280(3) 0.0253(3) Uani 1 1 d . . .
Br1 Br 0.46774(6) -0.60972(4) 0.91870(3) 0.0539(3) Uani 1 1 d . . .
Br2 Br 0.25767(5) 0.12596(4) 0.91404(2) 0.0405(2) Uani 1 1 d . . .
Br3 Br 0.97030(5) -0.61031(4) 0.91350(2) 0.0460(2) Uani 1 1 d . . .
Br4 Br 0.75325(5) 0.12325(4) 0.92267(2) 0.0384(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 O2 1.316(7) . ?
C1 C2 1.419(9) . ?
C1 C6 1.424(9) . ?
C2 C3 1.361(9) . ?
C2 H32 0.9500 . ?
C3 C4 1.380(9) . ?
C3 H7 0.9500 . ?
C4 C5 1.381(9) . ?
C4 Br2 1.905(6) . ?
C5 C6 1.395(9) . ?
C5 H13 0.9500 . ?
C6 C7 1.484(9) . ?
C7 O3 1.263(7) . ?
C7 N2 1.333(8) . ?
C8 N2 1.466(8) . ?
C8 C9 1.519(9) . ?
C8 H49A 0.9900 . ?
C8 H49B 0.9900 . ?
C9 N1 1.468(8) . ?
C9 H44A 0.9900 . ?
C9 H44B 0.9900 . ?
C10 O4 1.260(8) . ?
C10 N1 1.318(8) . ?
C10 C11 1.510(9) . ?
C11 C12 1.404(9) . ?
C11 C16 1.408(9) . ?
C12 C13 1.363(9) . ?
C12 H19 0.9500 . ?
C13 C14 1.379(9) . ?
C13 Br1 1.915(7) . ?
C14 C15 1.378(9) . ?
C14 H23 0.9500 . ?
C15 C16 1.402(9) . ?
C15 H47 0.9500 . ?
C16 O1 1.318(7) . ?
C17 C18 1.522(15) . ?
C17 H79A 0.9800 . ?
C17 H79B 0.9800 . ?
C17 H79C 0.9800 . ?
C18 C19 1.521(10) . ?
C18 H73A 0.9900 . ?
C18 H73B 0.9900 . ?
C19 C20 1.504(10) . ?
C19 H36A 0.9900 . ?
C19 H36B 0.9900 . ?
C20 N3 1.532(9) . ?
C20 H43A 0.9900 . ?
C20 H43B 0.9900 . ?
C21 C22 1.513(10) . ?
C21 H56A 0.9800 . ?
C21 H56B 0.9800 . ?
C21 H56C 0.9800 . ?
C22 C23 1.528(10) . ?
C22 H50A 0.9900 . ?
C22 H50B 0.9900 . ?
C23 C24 1.521(9) . ?
C23 H41A 0.9900 . ?
C23 H41B 0.9900 . ?
C24 N3 1.515(8) . ?
C24 H30A 0.9900 . ?
C24 H30B 0.9900 . ?
C25 C26 1.394(13) . ?
C25 H85A 0.9800 . ?
C25 H85B 0.9800 . ?
C25 H85C 0.9800 . ?
C26 C27 1.717(15) . ?
C26 H67A 0.9900 . ?
C26 H67B 0.9900 . ?
C27 C28 1.489(12) . ?
C27 H94A 0.9900 . ?
C27 H94B 0.9900 . ?
C28 N3 1.515(9) . ?
C28 H61A 0.9900 . ?
C28 H61B 0.9900 . ?
C29 C30 1.506(10) . ?
C29 H59A 0.9800 . ?
C29 H59B 0.9800 . ?
C29 H59C 0.9800 . ?
C30 C31 1.529(9) . ?
C30 H45A 0.9900 . ?
C30 H45B 0.9900 . ?
C31 C32 1.521(10) . ?
C31 H46A 0.9900 . ?
C31 H46B 0.9900 . ?
C32 N3 1.518(8) . ?
C32 H53A 0.9900 . ?
C32 H53B 0.9900 . ?
C33 C34 1.542(9) . ?
C33 H55A 0.9800 . ?
C33 H55B 0.9800 . ?
C33 H55C 0.9800 . ?
C34 C35 1.504(9) . ?
C34 H40A 0.9900 . ?
C34 H40B 0.9900 . ?
C35 C36 1.525(9) . ?
C35 H37A 0.9900 . ?
C35 H37B 0.9900 . ?
C36 N102 1.524(8) . ?
C36 H28A 0.9900 . ?
C36 H28B 0.9900 . ?
C37 C38 1.506(11) . ?
C37 H69A 0.9800 . ?
C37 H69B 0.9800 . ?
C37 H69C 0.9800 . ?
C38 C39 1.522(10) . ?
C38 H62A 0.9900 . ?
C38 H62B 0.9900 . ?
C39 C40 1.513(9) . ?
C39 H26A 0.9900 . ?
C39 H26B 0.9900 . ?
C40 N102 1.527(8) . ?
C40 H34A 0.9900 . ?
C40 H34B 0.9900 . ?
C41 C42 1.509(12) . ?
C41 H89A 0.9800 . ?
C41 H89B 0.9800 . ?
C41 H89C 0.9800 . ?
C42 C43 1.516(10) . ?
C42 H63A 0.9900 . ?
C42 H63B 0.9900 . ?
C43 C44 1.528(9) . ?
C43 H70A 0.9900 . ?
C43 H70B 0.9900 . ?
C44 N102 1.513(8) . ?
C44 H39A 0.9900 . ?
C44 H39B 0.9900 . ?
C45 C46 1.512(10) . ?
C45 H57A 0.9800 . ?
C45 H57B 0.9800 . ?
C45 H57C 0.9800 . ?
C46 C47 1.533(9) . ?
C46 H51A 0.9900 . ?
C46 H51B 0.9900 . ?
C47 C48 1.516(9) . ?
C47 H48A 0.9900 . ?
C47 H48B 0.9900 . ?
C48 N102 1.528(8) . ?
C48 H38A 0.9900 . ?
C48 H38B 0.9900 . ?
C49 O6 1.320(7) . ?
C49 C50 1.409(9) . ?
C49 C54 1.412(9) . ?
C50 C51 1.374(9) . ?
C50 H31 0.9500 . ?
C51 C52 1.371(9) . ?
C51 H22 0.9500 . ?
C52 C53 1.366(9) . ?
C52 Br3 1.921(6) . ?
C53 C54 1.396(9) . ?
C53 H20 0.9500 . ?
C54 C55 1.497(9) . ?
C55 O7 1.260(8) . ?
C55 N5 1.330(8) . ?
C56 N5 1.473(8) . ?
C56 C57 1.506(9) . ?
C56 H42A 0.9900 . ?
C56 H42B 0.9900 . ?
C57 N4 1.484(8) . ?
C57 H54A 0.9900 . ?
C57 H54B 0.9900 . ?
C58 O8 1.274(8) . ?
C58 N4 1.327(8) . ?
C58 C59 1.487(9) . ?
C59 C60 1.407(9) . ?
C59 C64 1.409(9) . ?
C60 C61 1.364(9) . ?
C60 H17 0.9500 . ?
C61 C62 1.393(9) . ?
C61 Br4 1.911(7) . ?
C62 C63 1.370(9) . ?
C62 H11 0.9500 . ?
C63 C64 1.419(8) . ?
C63 H35 0.9500 . ?
C64 O5 1.320(7) . ?
C65 C66 1.496(15) . ?
C65 H92A 0.9800 . ?
C65 H92B 0.9800 . ?
C65 H92C 0.9800 . ?
C66 C67 1.525(11) . ?
C66 H91A 0.9900 . ?
C66 H91B 0.9900 . ?
C67 C68 1.494(12) . ?
C67 H86A 0.9900 . ?
C67 H86B 0.9900 . ?
C68 N6 1.516(9) . ?
C68 H66A 0.9900 . ?
C68 H66B 0.9900 . ?
C69 C70 1.476(16) . ?
C69 H10A 0.9800 . ?
C69 H10B 0.9800 . ?
C69 H10C 0.9800 . ?
C70 C71 1.556(14) . ?
C70 H96A 0.9900 . ?
C70 H96B 0.9900 . ?
C71 C72 1.416(12) . ?
C71 H88A 0.9900 . ?
C71 H88B 0.9900 . ?
C72 N6 1.491(9) . ?
C72 H76A 0.9900 . ?
C72 H76B 0.9900 . ?
C73 C74 1.402(11) . ?
C73 H71A 0.9800 . ?
C73 H71B 0.9800 . ?
C73 H71C 0.9800 . ?
C74 C75 1.575(11) . ?
C74 H77A 0.9900 . ?
C74 H77B 0.9900 . ?
C75 C76 1.503(10) . ?
C75 H60A 0.9900 . ?
C75 H60B 0.9900 . ?
C76 N6 1.511(8) . ?
C76 H68A 0.9900 . ?
C76 H68B 0.9900 . ?
C77 C78 1.537(17) . ?
C77 H11A 0.9800 . ?
C77 H11B 0.9800 . ?
C77 H11C 0.9800 . ?
C78 C79 1.682(14) . ?
C78 H95A 0.9900 . ?
C78 H95B 0.9900 . ?
C79 C80 1.417(12) . ?
C79 H82A 0.9900 . ?
C79 H82B 0.9900 . ?
C80 N6 1.554(10) . ?
C80 H83A 0.9900 . ?
C80 H83B 0.9900 . ?
C81 C82 1.563(14) . ?
C81 H10H 0.9800 . ?
C81 H10I 0.9800 . ?
C81 H10J 0.9800 . ?
C82 C83 1.524(15) . ?
C82 H10D 0.9900 . ?
C82 H10E 0.9900 . ?
C83 C84 1.554(12) . ?
C83 H99A 0.9900 . ?
C83 H99B 0.9900 . ?
C84 N7 1.513(10) . ?
C84 H81A 0.9900 . ?
C84 H81B 0.9900 . ?
C85 C86 1.521(11) . ?
C85 H78A 0.9800 . ?
C85 H78B 0.9800 . ?
C85 H78C 0.9800 . ?
C86 C87 1.506(10) . ?
C86 H80A 0.9900 . ?
C86 H80B 0.9900 . ?
C87 C88 1.515(10) . ?
C87 H75A 0.9900 . ?
C87 H75B 0.9900 . ?
C88 N7 1.511(9) . ?
C88 H58A 0.9900 . ?
C88 H58B 0.9900 . ?
C89 C90 1.645(16) . ?
C89 H98A 0.9800 . ?
C89 H98B 0.9800 . ?
C89 H98C 0.9800 . ?
C90 C91 1.526(13) . ?
C90 H10F 0.9900 . ?
C90 H10G 0.9900 . ?
C91 C92 1.521(11) . ?
C91 H97A 0.9900 . ?
C91 H97B 0.9900 . ?
C92 N7 1.519(10) . ?
C92 H72A 0.9900 . ?
C92 H72B 0.9900 . ?
C93 C94 1.521(9) . ?
C93 H65A 0.9800 . ?
C93 H65B 0.9800 . ?
C93 H65C 0.9800 . ?
C94 C95 1.518(9) . ?
C94 H64A 0.9900 . ?
C94 H64B 0.9900 . ?
C95 C96 1.507(10) . ?
C95 H52A 0.9900 . ?
C95 H52B 0.9900 . ?
C96 N7 1.529(9) . ?
C96 H74A 0.9900 . ?
C96 H74B 0.9900 . ?
N1 Co1 1.875(5) . ?
N2 Co1 1.870(5) . ?
N4 Co2 1.876(6) . ?
N5 Co2 1.859(5) . ?
O1 Co1 1.879(4) . ?
O2 Co1 1.869(4) . ?
O5 Co2 1.868(4) . ?
O6 Co2 1.876(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C2 118.1(6) . . ?
O2 C1 C6 125.0(6) . . ?
C2 C1 C6 116.8(6) . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 H32 119.1 . . ?
C1 C2 H32 119.1 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H7 119.6 . . ?
C4 C3 H7 119.6 . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 Br2 120.7(5) . . ?
C5 C4 Br2 119.7(5) . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 H13 119.5 . . ?
C6 C5 H13 119.5 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 C7 116.6(6) . . ?
C1 C6 C7 123.5(6) . . ?
O3 C7 N2 123.1(6) . . ?
O3 C7 C6 118.3(6) . . ?
N2 C7 C6 118.6(6) . . ?
N2 C8 C9 108.7(5) . . ?
N2 C8 H49A 110.0 . . ?
C9 C8 H49A 110.0 . . ?
N2 C8 H49B 110.0 . . ?
C9 C8 H49B 110.0 . . ?
H49A C8 H49B 108.3 . . ?
N1 C9 C8 109.4(5) . . ?
N1 C9 H44A 109.8 . . ?
C8 C9 H44A 109.8 . . ?
N1 C9 H44B 109.8 . . ?
C8 C9 H44B 109.8 . . ?
H44A C9 H44B 108.2 . . ?
O4 C10 N1 124.6(6) . . ?
O4 C10 C11 118.0(6) . . ?
N1 C10 C11 117.4(6) . . ?
C12 C11 C16 119.6(6) . . ?
C12 C11 C10 116.2(6) . . ?
C16 C11 C10 124.2(6) . . ?
C13 C12 C11 121.0(7) . . ?
C13 C12 H19 119.5 . . ?
C11 C12 H19 119.5 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 Br1 120.0(6) . . ?
C14 C13 Br1 119.3(5) . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H23 120.6 . . ?
C13 C14 H23 120.6 . . ?
C14 C15 C16 122.9(7) . . ?
C14 C15 H47 118.6 . . ?
C16 C15 H47 118.6 . . ?
O1 C16 C15 118.3(6) . . ?
O1 C16 C11 124.7(6) . . ?
C15 C16 C11 117.0(7) . . ?
C18 C17 H79A 109.5 . . ?
C18 C17 H79B 109.5 . . ?
H79A C17 H79B 109.5 . . ?
C18 C17 H79C 109.5 . . ?
H79A C17 H79C 109.5 . . ?
H79B C17 H79C 109.5 . . ?
C17 C18 C19 112.7(9) . . ?
C17 C18 H73A 109.0 . . ?
C19 C18 H73A 109.0 . . ?
C17 C18 H73B 109.0 . . ?
C19 C18 H73B 109.0 . . ?
H73A C18 H73B 107.8 . . ?
C20 C19 C18 112.0(7) . . ?
C20 C19 H36A 109.2 . . ?
C18 C19 H36A 109.2 . . ?
C20 C19 H36B 109.2 . . ?
C18 C19 H36B 109.2 . . ?
H36A C19 H36B 107.9 . . ?
C19 C20 N3 114.7(6) . . ?
C19 C20 H43A 108.6 . . ?
N3 C20 H43A 108.6 . . ?
C19 C20 H43B 108.6 . . ?
N3 C20 H43B 108.6 . . ?
H43A C20 H43B 107.6 . . ?
C22 C21 H56A 109.5 . . ?
C22 C21 H56B 109.5 . . ?
H56A C21 H56B 109.5 . . ?
C22 C21 H56C 109.5 . . ?
H56A C21 H56C 109.5 . . ?
H56B C21 H56C 109.5 . . ?
C21 C22 C23 113.5(6) . . ?
C21 C22 H50A 108.9 . . ?
C23 C22 H50A 108.9 . . ?
C21 C22 H50B 108.9 . . ?
C23 C22 H50B 108.9 . . ?
H50A C22 H50B 107.7 . . ?
C24 C23 C22 109.6(6) . . ?
C24 C23 H41A 109.8 . . ?
C22 C23 H41A 109.8 . . ?
C24 C23 H41B 109.8 . . ?
C22 C23 H41B 109.8 . . ?
H41A C23 H41B 108.2 . . ?
N3 C24 C23 114.9(5) . . ?
N3 C24 H30A 108.5 . . ?
C23 C24 H30A 108.5 . . ?
N3 C24 H30B 108.5 . . ?
C23 C24 H30B 108.5 . . ?
H30A C24 H30B 107.5 . . ?
C26 C25 H85A 109.5 . . ?
C26 C25 H85B 109.5 . . ?
H85A C25 H85B 109.5 . . ?
C26 C25 H85C 109.5 . . ?
H85A C25 H85C 109.5 . . ?
H85B C25 H85C 109.5 . . ?
C25 C26 C27 86.6(11) . . ?
C25 C26 H67A 114.2 . . ?
C27 C26 H67A 114.2 . . ?
C25 C26 H67B 114.2 . . ?
C27 C26 H67B 114.2 . . ?
H67A C26 H67B 111.4 . . ?
C28 C27 C26 112.3(7) . . ?
C28 C27 H94A 109.1 . . ?
C26 C27 H94A 109.1 . . ?
C28 C27 H94B 109.1 . . ?
C26 C27 H94B 109.1 . . ?
H94A C27 H94B 107.9 . . ?
C27 C28 N3 113.3(7) . . ?
C27 C28 H61A 108.9 . . ?
N3 C28 H61A 108.9 . . ?
C27 C28 H61B 108.9 . . ?
N3 C28 H61B 108.9 . . ?
H61A C28 H61B 107.7 . . ?
C30 C29 H59A 109.5 . . ?
C30 C29 H59B 109.5 . . ?
H59A C29 H59B 109.5 . . ?
C30 C29 H59C 109.5 . . ?
H59A C29 H59C 109.5 . . ?
H59B C29 H59C 109.5 . . ?
C29 C30 C31 111.8(7) . . ?
C29 C30 H45A 109.2 . . ?
C31 C30 H45A 109.2 . . ?
C29 C30 H45B 109.2 . . ?
C31 C30 H45B 109.2 . . ?
H45A C30 H45B 107.9 . . ?
C32 C31 C30 110.3(6) . . ?
C32 C31 H46A 109.6 . . ?
C30 C31 H46A 109.6 . . ?
C32 C31 H46B 109.6 . . ?
C30 C31 H46B 109.6 . . ?
H46A C31 H46B 108.1 . . ?
N3 C32 C31 114.4(6) . . ?
N3 C32 H53A 108.7 . . ?
C31 C32 H53A 108.7 . . ?
N3 C32 H53B 108.7 . . ?
C31 C32 H53B 108.7 . . ?
H53A C32 H53B 107.6 . . ?
C34 C33 H55A 109.5 . . ?
C34 C33 H55B 109.5 . . ?
H55A C33 H55B 109.5 . . ?
C34 C33 H55C 109.5 . . ?
H55A C33 H55C 109.5 . . ?
H55B C33 H55C 109.5 . . ?
C35 C34 C33 112.8(6) . . ?
C35 C34 H40A 109.0 . . ?
C33 C34 H40A 109.0 . . ?
C35 C34 H40B 109.0 . . ?
C33 C34 H40B 109.0 . . ?
H40A C34 H40B 107.8 . . ?
C34 C35 C36 110.3(6) . . ?
C34 C35 H37A 109.6 . . ?
C36 C35 H37A 109.6 . . ?
C34 C35 H37B 109.6 . . ?
C36 C35 H37B 109.6 . . ?
H37A C35 H37B 108.1 . . ?
N102 C36 C35 115.7(5) . . ?
N102 C36 H28A 108.4 . . ?
C35 C36 H28A 108.4 . . ?
N102 C36 H28B 108.4 . . ?
C35 C36 H28B 108.4 . . ?
H28A C36 H28B 107.4 . . ?
C38 C37 H69A 109.5 . . ?
C38 C37 H69B 109.5 . . ?
H69A C37 H69B 109.5 . . ?
C38 C37 H69C 109.5 . . ?
H69A C37 H69C 109.5 . . ?
H69B C37 H69C 109.5 . . ?
C37 C38 C39 111.5(7) . . ?
C37 C38 H62A 109.3 . . ?
C39 C38 H62A 109.3 . . ?
C37 C38 H62B 109.3 . . ?
C39 C38 H62B 109.3 . . ?
H62A C38 H62B 108.0 . . ?
C40 C39 C38 112.0(6) . . ?
C40 C39 H26A 109.2 . . ?
C38 C39 H26A 109.2 . . ?
C40 C39 H26B 109.2 . . ?
C38 C39 H26B 109.2 . . ?
H26A C39 H26B 107.9 . . ?
C39 C40 N102 115.3(6) . . ?
C39 C40 H34A 108.5 . . ?
N102 C40 H34A 108.5 . . ?
C39 C40 H34B 108.5 . . ?
N102 C40 H34B 108.5 . . ?
H34A C40 H34B 107.5 . . ?
C42 C41 H89A 109.5 . . ?
C42 C41 H89B 109.5 . . ?
H89A C41 H89B 109.5 . . ?
C42 C41 H89C 109.5 . . ?
H89A C41 H89C 109.5 . . ?
H89B C41 H89C 109.5 . . ?
C41 C42 C43 112.2(8) . . ?
C41 C42 H63A 109.2 . . ?
C43 C42 H63A 109.2 . . ?
C41 C42 H63B 109.2 . . ?
C43 C42 H63B 109.2 . . ?
H63A C42 H63B 107.9 . . ?
C42 C43 C44 111.5(6) . . ?
C42 C43 H70A 109.3 . . ?
C44 C43 H70A 109.3 . . ?
C42 C43 H70B 109.3 . . ?
C44 C43 H70B 109.3 . . ?
H70A C43 H70B 108.0 . . ?
N102 C44 C43 116.5(6) . . ?
N102 C44 H39A 108.2 . . ?
C43 C44 H39A 108.2 . . ?
N102 C44 H39B 108.2 . . ?
C43 C44 H39B 108.2 . . ?
H39A C44 H39B 107.3 . . ?
C46 C45 H57A 109.5 . . ?
C46 C45 H57B 109.5 . . ?
H57A C45 H57B 109.5 . . ?
C46 C45 H57C 109.5 . . ?
H57A C45 H57C 109.5 . . ?
H57B C45 H57C 109.5 . . ?
C45 C46 C47 111.3(7) . . ?
C45 C46 H51A 109.4 . . ?
C47 C46 H51A 109.4 . . ?
C45 C46 H51B 109.4 . . ?
C47 C46 H51B 109.4 . . ?
H51A C46 H51B 108.0 . . ?
C48 C47 C46 110.2(6) . . ?
C48 C47 H48A 109.6 . . ?
C46 C47 H48A 109.6 . . ?
C48 C47 H48B 109.6 . . ?
C46 C47 H48B 109.6 . . ?
H48A C47 H48B 108.1 . . ?
C47 C48 N102 113.9(6) . . ?
C47 C48 H38A 108.8 . . ?
N102 C48 H38A 108.8 . . ?
C47 C48 H38B 108.8 . . ?
N102 C48 H38B 108.8 . . ?
H38A C48 H38B 107.7 . . ?
O6 C49 C50 118.6(6) . . ?
O6 C49 C54 124.7(6) . . ?
C50 C49 C54 116.7(6) . . ?
C51 C50 C49 123.5(7) . . ?
C51 C50 H31 118.3 . . ?
C49 C50 H31 118.3 . . ?
C52 C51 C50 118.1(6) . . ?
C52 C51 H22 121.0 . . ?
C50 C51 H22 121.0 . . ?
C53 C52 C51 121.1(6) . . ?
C53 C52 Br3 120.3(5) . . ?
C51 C52 Br3 118.4(5) . . ?
C52 C53 C54 121.5(6) . . ?
C52 C53 H20 119.3 . . ?
C54 C53 H20 119.3 . . ?
C53 C54 C49 119.0(6) . . ?
C53 C54 C55 117.3(6) . . ?
C49 C54 C55 123.7(6) . . ?
O7 C55 N5 123.8(6) . . ?
O7 C55 C54 117.5(7) . . ?
N5 C55 C54 118.7(6) . . ?
N5 C56 C57 109.1(5) . . ?
N5 C56 H42A 109.9 . . ?
C57 C56 H42A 109.9 . . ?
N5 C56 H42B 109.9 . . ?
C57 C56 H42B 109.9 . . ?
H42A C56 H42B 108.3 . . ?
N4 C57 C56 108.2(6) . . ?
N4 C57 H54A 110.1 . . ?
C56 C57 H54A 110.1 . . ?
N4 C57 H54B 110.1 . . ?
C56 C57 H54B 110.1 . . ?
H54A C57 H54B 108.4 . . ?
O8 C58 N4 123.6(6) . . ?
O8 C58 C59 118.4(7) . . ?
N4 C58 C59 118.0(6) . . ?
C60 C59 C64 119.4(6) . . ?
C60 C59 C58 116.5(6) . . ?
C64 C59 C58 124.1(6) . . ?
C61 C60 C59 121.1(6) . . ?
C61 C60 H17 119.4 . . ?
C59 C60 H17 119.4 . . ?
C60 C61 C62 120.6(6) . . ?
C60 C61 Br4 119.7(5) . . ?
C62 C61 Br4 119.7(5) . . ?
C63 C62 C61 119.2(6) . . ?
C63 C62 H11 120.4 . . ?
C61 C62 H11 120.4 . . ?
C62 C63 C64 122.2(6) . . ?
C62 C63 H35 118.9 . . ?
C64 C63 H35 118.9 . . ?
O5 C64 C59 125.0(6) . . ?
O5 C64 C63 117.5(6) . . ?
C59 C64 C63 117.5(6) . . ?
C66 C65 H92A 109.5 . . ?
C66 C65 H92B 109.5 . . ?
H92A C65 H92B 109.5 . . ?
C66 C65 H92C 109.5 . . ?
H92A C65 H92C 109.5 . . ?
H92B C65 H92C 109.5 . . ?
C65 C66 C67 115.3(11) . . ?
C65 C66 H91A 108.4 . . ?
C67 C66 H91A 108.4 . . ?
C65 C66 H91B 108.4 . . ?
C67 C66 H91B 108.4 . . ?
H91A C66 H91B 107.5 . . ?
C68 C67 C66 114.4(9) . . ?
C68 C67 H86A 108.7 . . ?
C66 C67 H86A 108.7 . . ?
C68 C67 H86B 108.7 . . ?
C66 C67 H86B 108.7 . . ?
H86A C67 H86B 107.6 . . ?
C67 C68 N6 117.2(7) . . ?
C67 C68 H66A 108.0 . . ?
N6 C68 H66A 108.0 . . ?
C67 C68 H66B 108.0 . . ?
N6 C68 H66B 108.0 . . ?
H66A C68 H66B 107.2 . . ?
C70 C69 H10A 109.5 . . ?
C70 C69 H10B 109.5 . . ?
H10A C69 H10B 109.5 . . ?
C70 C69 H10C 109.5 . . ?
H10A C69 H10C 109.5 . . ?
H10B C69 H10C 109.5 . . ?
C69 C70 C71 109.1(10) . . ?
C69 C70 H96A 109.9 . . ?
C71 C70 H96A 109.9 . . ?
C69 C70 H96B 109.9 . . ?
C71 C70 H96B 109.9 . . ?
H96A C70 H96B 108.3 . . ?
C72 C71 C70 114.5(10) . . ?
C72 C71 H88A 108.6 . . ?
C70 C71 H88A 108.6 . . ?
C72 C71 H88B 108.6 . . ?
C70 C71 H88B 108.6 . . ?
H88A C71 H88B 107.6 . . ?
C71 C72 N6 127.4(9) . . ?
C71 C72 H76A 105.4 . . ?
N6 C72 H76A 105.4 . . ?
C71 C72 H76B 105.4 . . ?
N6 C72 H76B 105.4 . . ?
H76A C72 H76B 106.0 . . ?
C74 C73 H71A 109.5 . . ?
C74 C73 H71B 109.5 . . ?
H71A C73 H71B 109.5 . . ?
C74 C73 H71C 109.5 . . ?
H71A C73 H71C 109.5 . . ?
H71B C73 H71C 109.5 . . ?
C73 C74 C75 114.1(8) . . ?
C73 C74 H77A 108.7 . . ?
C75 C74 H77A 108.7 . . ?
C73 C74 H77B 108.7 . . ?
C75 C74 H77B 108.7 . . ?
H77A C74 H77B 107.6 . . ?
C76 C75 C74 107.8(7) . . ?
C76 C75 H60A 110.1 . . ?
C74 C75 H60A 110.1 . . ?
C76 C75 H60B 110.1 . . ?
C74 C75 H60B 110.1 . . ?
H60A C75 H60B 108.5 . . ?
C75 C76 N6 114.5(6) . . ?
C75 C76 H68A 108.6 . . ?
N6 C76 H68A 108.6 . . ?
C75 C76 H68B 108.6 . . ?
N6 C76 H68B 108.6 . . ?
H68A C76 H68B 107.6 . . ?
C78 C77 H11A 109.5 . . ?
C78 C77 H11B 109.5 . . ?
H11A C77 H11B 109.5 . . ?
C78 C77 H11C 109.5 . . ?
H11A C77 H11C 109.5 . . ?
H11B C77 H11C 109.5 . . ?
C77 C78 C79 103.9(11) . . ?
C77 C78 H95A 111.0 . . ?
C79 C78 H95A 111.0 . . ?
C77 C78 H95B 111.0 . . ?
C79 C78 H95B 111.0 . . ?
H95A C78 H95B 109.0 . . ?
C80 C79 C78 102.0(9) . . ?
C80 C79 H82A 111.4 . . ?
C78 C79 H82A 111.4 . . ?
C80 C79 H82B 111.4 . . ?
C78 C79 H82B 111.4 . . ?
H82A C79 H82B 109.2 . . ?
C79 C80 N6 115.8(8) . . ?
C79 C80 H83A 108.3 . . ?
N6 C80 H83A 108.3 . . ?
C79 C80 H83B 108.3 . . ?
N6 C80 H83B 108.3 . . ?
H83A C80 H83B 107.4 . . ?
C82 C81 H10H 109.5 . . ?
C82 C81 H10I 109.5 . . ?
H10H C81 H10I 109.5 . . ?
C82 C81 H10J 109.5 . . ?
H10H C81 H10J 109.5 . . ?
H10I C81 H10J 109.5 . . ?
C83 C82 C81 110.6(10) . . ?
C83 C82 H10D 109.5 . . ?
C81 C82 H10D 109.5 . . ?
C83 C82 H10E 109.5 . . ?
C81 C82 H10E 109.5 . . ?
H10D C82 H10E 108.1 . . ?
C82 C83 C84 107.5(8) . . ?
C82 C83 H99A 110.2 . . ?
C84 C83 H99A 110.2 . . ?
C82 C83 H99B 110.2 . . ?
C84 C83 H99B 110.2 . . ?
H99A C83 H99B 108.5 . . ?
N7 C84 C83 113.4(7) . . ?
N7 C84 H81A 108.9 . . ?
C83 C84 H81A 108.9 . . ?
N7 C84 H81B 108.9 . . ?
C83 C84 H81B 108.9 . . ?
H81A C84 H81B 107.7 . . ?
C86 C85 H78A 109.5 . . ?
C86 C85 H78B 109.5 . . ?
H78A C85 H78B 109.5 . . ?
C86 C85 H78C 109.5 . . ?
H78A C85 H78C 109.5 . . ?
H78B C85 H78C 109.5 . . ?
C87 C86 C85 112.5(8) . . ?
C87 C86 H80A 109.1 . . ?
C85 C86 H80A 109.1 . . ?
C87 C86 H80B 109.1 . . ?
C85 C86 H80B 109.1 . . ?
H80A C86 H80B 107.8 . . ?
C86 C87 C88 110.6(7) . . ?
C86 C87 H75A 109.5 . . ?
C88 C87 H75A 109.5 . . ?
C86 C87 H75B 109.5 . . ?
C88 C87 H75B 109.5 . . ?
H75A C87 H75B 108.1 . . ?
N7 C88 C87 117.0(7) . . ?
N7 C88 H58A 108.0 . . ?
C87 C88 H58A 108.0 . . ?
N7 C88 H58B 108.0 . . ?
C87 C88 H58B 108.0 . . ?
H58A C88 H58B 107.3 . . ?
C90 C89 H98A 109.5 . . ?
C90 C89 H98B 109.5 . . ?
H98A C89 H98B 109.5 . . ?
C90 C89 H98C 109.5 . . ?
H98A C89 H98C 109.5 . . ?
H98B C89 H98C 109.5 . . ?
C91 C90 C89 111.9(10) . . ?
C91 C90 H10F 109.2 . . ?
C89 C90 H10F 109.2 . . ?
C91 C90 H10G 109.2 . . ?
C89 C90 H10G 109.2 . . ?
H10F C90 H10G 107.9 . . ?
C92 C91 C90 110.7(8) . . ?
C92 C91 H97A 109.5 . . ?
C90 C91 H97A 109.5 . . ?
C92 C91 H97B 109.5 . . ?
C90 C91 H97B 109.5 . . ?
H97A C91 H97B 108.1 . . ?
N7 C92 C91 115.1(7) . . ?
N7 C92 H72A 108.5 . . ?
C91 C92 H72A 108.5 . . ?
N7 C92 H72B 108.5 . . ?
C91 C92 H72B 108.5 . . ?
H72A C92 H72B 107.5 . . ?
C94 C93 H65A 109.5 . . ?
C94 C93 H65B 109.5 . . ?
H65A C93 H65B 109.5 . . ?
C94 C93 H65C 109.5 . . ?
H65A C93 H65C 109.5 . . ?
H65B C93 H65C 109.5 . . ?
C95 C94 C93 112.1(6) . . ?
C95 C94 H64A 109.2 . . ?
C93 C94 H64A 109.2 . . ?
C95 C94 H64B 109.2 . . ?
C93 C94 H64B 109.2 . . ?
H64A C94 H64B 107.9 . . ?
C96 C95 C94 110.8(6) . . ?
C96 C95 H52A 109.5 . . ?
C94 C95 H52A 109.5 . . ?
C96 C95 H52B 109.5 . . ?
C94 C95 H52B 109.5 . . ?
H52A C95 H52B 108.1 . . ?
C95 C96 N7 117.2(7) . . ?
C95 C96 H74A 108.0 . . ?
N7 C96 H74A 108.0 . . ?
C95 C96 H74B 108.0 . . ?
N7 C96 H74B 108.0 . . ?
H74A C96 H74B 107.2 . . ?
C10 N1 C9 113.8(5) . . ?
C10 N1 Co1 132.2(4) . . ?
C9 N1 Co1 113.4(4) . . ?
C7 N2 C8 114.1(5) . . ?
C7 N2 Co1 130.6(4) . . ?
C8 N2 Co1 114.1(4) . . ?
C24 N3 C28 106.8(5) . . ?
C24 N3 C32 111.4(5) . . ?
C28 N3 C32 110.9(6) . . ?
C24 N3 C20 111.3(6) . . ?
C28 N3 C20 110.2(6) . . ?
C32 N3 C20 106.3(5) . . ?
C58 N4 C57 114.3(6) . . ?
C58 N4 Co2 130.6(5) . . ?
C57 N4 Co2 113.4(4) . . ?
C55 N5 C56 114.5(5) . . ?
C55 N5 Co2 131.1(5) . . ?
C56 N5 Co2 113.8(4) . . ?
C72 N6 C76 109.6(6) . . ?
C72 N6 C68 109.6(6) . . ?
C76 N6 C68 109.9(5) . . ?
C72 N6 C80 110.2(6) . . ?
C76 N6 C80 110.9(6) . . ?
C68 N6 C80 106.6(6) . . ?
C88 N7 C84 109.3(6) . . ?
C88 N7 C92 108.2(7) . . ?
C84 N7 C92 113.5(7) . . ?
C88 N7 C96 109.9(6) . . ?
C84 N7 C96 108.7(6) . . ?
C92 N7 C96 107.3(6) . . ?
C44 N102 C36 106.9(5) . . ?
C44 N102 C40 110.7(5) . . ?
C36 N102 C40 110.4(5) . . ?
C44 N102 C48 110.8(5) . . ?
C36 N102 C48 111.4(5) . . ?
C40 N102 C48 106.7(5) . . ?
C16 O1 Co1 127.4(4) . . ?
C1 O2 Co1 127.0(4) . . ?
C64 O5 Co2 126.8(4) . . ?
C49 O6 Co2 127.3(4) . . ?
O2 Co1 N2 94.2(2) . . ?
O2 Co1 N1 177.2(2) . . ?
N2 Co1 N1 86.9(2) . . ?
O2 Co1 O1 85.55(19) . . ?
N2 Co1 O1 177.3(2) . . ?
N1 Co1 O1 93.5(2) . . ?
N5 Co2 O5 177.6(2) . . ?
N5 Co2 O6 94.1(2) . . ?
O5 Co2 O6 85.26(18) . . ?
N5 Co2 N4 86.8(2) . . ?
O5 Co2 N4 94.0(2) . . ?
O6 Co2 N4 176.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 980872'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H92 Br2 Co N5 O5'
_chemical_formula_weight         1110.08

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.7544(7)
_cell_length_b                   28.8912(18)
_cell_length_c                   18.3199(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0370(10)
_cell_angle_gamma                90.00
_cell_volume                     5649.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3323
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30484
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.40
_reflns_number_total             10271
_reflns_number_gt                6658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0688P)²+12.6817P] 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         10271
_refine_ls_number_parameters     612
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.047
_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 0.7938(4) 0.09240(17) 0.7279(3) 0.0365(11) Uani 1 1 d . . .
C2 C 0.8578(5) 0.08213(19) 0.7981(3) 0.0441(13) Uani 1 1 d . . .
H2 H 0.9453 0.0763 0.8023 0.053 Uiso 1 1 calc R . .
C3 C 0.7990(5) 0.0802(2) 0.8605(3) 0.0499(14) Uani 1 1 d . . .
H3 H 0.8448 0.0729 0.9068 0.060 Uiso 1 1 calc R . .
C4 C 0.6712(5) 0.0890(2) 0.8545(3) 0.0514(14) Uani 1 1 d . . .
C5 C 0.6060(5) 0.09917(19) 0.7880(3) 0.0479(14) Uani 1 1 d . . .
H5 H 0.5189 0.1055 0.7855 0.057 Uiso 1 1 calc R . .
C6 C 0.6623(4) 0.10057(17) 0.7237(3) 0.0381(12) Uani 1 1 d . . .
C7 C 0.5794(4) 0.10999(17) 0.6542(3) 0.0407(12) Uani 1 1 d . . .
C8 C 0.5435(4) 0.1244(2) 0.5265(3) 0.0457(14) Uani 1 1 d . . .
H8A H 0.5251 0.1579 0.5264 0.055 Uiso 1 1 calc R . .
H8B H 0.4638 0.1073 0.5268 0.055 Uiso 1 1 calc R . .
C9 C 0.6036(4) 0.1117(2) 0.4593(3) 0.0430(13) Uani 1 1 d . . .
H9A H 0.5846 0.0791 0.4456 0.052 Uiso 1 1 calc R . .
H9B H 0.5702 0.1317 0.4174 0.052 Uiso 1 1 calc R . .
C10 C 0.8014(4) 0.12240(16) 0.4169(3) 0.0361(12) Uani 1 1 d . . .
C11 C 0.9401(4) 0.13005(16) 0.4306(3) 0.0329(11) Uani 1 1 d . . .
C12 C 0.9969(5) 0.14548(18) 0.3706(3) 0.0416(12) Uani 1 1 d . . .
H12 H 0.9473 0.1504 0.3247 0.050 Uiso 1 1 calc R . .
C13 C 1.1231(5) 0.15363(19) 0.3771(3) 0.0433(13) Uani 1 1 d . . .
C14 C 1.1982(4) 0.14682(18) 0.4433(3) 0.0398(12) Uani 1 1 d . . .
H14 H 1.2856 0.1530 0.4477 0.048 Uiso 1 1 calc R . .
C15 C 1.1432(4) 0.13081(17) 0.5026(3) 0.0376(12) Uani 1 1 d . . .
H15 H 1.1945 0.1258 0.5479 0.045 Uiso 1 1 calc R . .
C16 C 1.0134(4) 0.12161(16) 0.4985(3) 0.0329(11) Uani 1 1 d . . .
C17 C 0.8307(5) 0.17677(19) 0.5990(3) 0.0457(13) Uani 1 1 d . . .
H17A H 0.8221 0.1816 0.6516 0.055 Uiso 1 1 calc R . .
H17B H 0.9182 0.1842 0.5918 0.055 Uiso 1 1 calc R . .
C18 C 0.7493(6) 0.2083(2) 0.5564(3) 0.0473(14) Uani 1 1 d . . .
C19 C 0.3899(8) 0.1939(2) 0.9839(4) 0.083(2) Uani 1 1 d . . .
H19A H 0.3662 0.1661 0.9548 0.125 Uiso 1 1 calc R . .
H19B H 0.3233 0.2016 1.0138 0.125 Uiso 1 1 calc R . .
H19C H 0.4680 0.1880 1.0161 0.125 Uiso 1 1 calc R . .
C20 C 0.4086(6) 0.2336(2) 0.9332(3) 0.0633(17) Uani 1 1 d . . .
H20A H 0.4408 0.2607 0.9627 0.076 Uiso 1 1 calc R . .
H20B H 0.3270 0.2422 0.9055 0.076 Uiso 1 1 calc R . .
C21 C 0.5006(6) 0.2210(2) 0.8789(3) 0.0537(15) Uani 1 1 d . . .
H21A H 0.5763 0.2065 0.9058 0.064 Uiso 1 1 calc R . .
H21B H 0.4613 0.1984 0.8427 0.064 Uiso 1 1 calc R . .
C22 C 0.5379(5) 0.2642(2) 0.8391(3) 0.0489(14) Uani 1 1 d . . .
H22A H 0.4614 0.2822 0.8224 0.059 Uiso 1 1 calc R . .
H22B H 0.5920 0.2837 0.8744 0.059 Uiso 1 1 calc R . .
C23 C 0.1907(6) 0.2401(2) 0.6093(4) 0.0670(18) Uani 1 1 d . . .
H23A H 0.1450 0.2354 0.6518 0.101 Uiso 1 1 calc R . .
H23B H 0.1487 0.2233 0.5668 0.101 Uiso 1 1 calc R . .
H23C H 0.1927 0.2732 0.5978 0.101 Uiso 1 1 calc R . .
C24 C 0.3242(5) 0.2222(2) 0.6271(3) 0.0526(15) Uani 1 1 d . . .
H24A H 0.3696 0.2262 0.5837 0.063 Uiso 1 1 calc R . .
H24B H 0.3222 0.1887 0.6385 0.063 Uiso 1 1 calc R . .
C25 C 0.3938(5) 0.2481(2) 0.6929(3) 0.0513(14) Uani 1 1 d . . .
H25A H 0.4000 0.2813 0.6806 0.062 Uiso 1 1 calc R . .
H25B H 0.3461 0.2454 0.7356 0.062 Uiso 1 1 calc R . .
C26 C 0.5243(5) 0.2283(2) 0.7129(3) 0.0477(14) Uani 1 1 d . . .
H26A H 0.5672 0.2278 0.6681 0.057 Uiso 1 1 calc R . .
H26B H 0.5163 0.1959 0.7291 0.057 Uiso 1 1 calc R . .
C27 C 0.8397(9) 0.3497(3) 0.5988(5) 0.113(3) Uani 1 1 d . . .
H27A H 0.9187 0.3355 0.6201 0.170 Uiso 1 1 calc R . .
H27B H 0.8552 0.3816 0.5844 0.170 Uiso 1 1 calc R . .
H27C H 0.8048 0.3320 0.5554 0.170 Uiso 1 1 calc R . .
C28 C 0.7475(8) 0.3495(3) 0.6552(4) 0.084(2) Uani 1 1 d . . .
H28A H 0.6656 0.3614 0.6323 0.101 Uiso 1 1 calc R . .
H28B H 0.7784 0.3703 0.6964 0.101 Uiso 1 1 calc R . .
C29 C 0.7302(7) 0.3009(2) 0.6850(4) 0.073(2) Uani 1 1 d . . .
H29A H 0.6945 0.2805 0.6444 0.087 Uiso 1 1 calc R . .
H29B H 0.8126 0.2882 0.7054 0.087 Uiso 1 1 calc R . .
C30 C 0.6435(6) 0.3017(2) 0.7446(3) 0.0547(15) Uani 1 1 d . . .
H30A H 0.5660 0.3183 0.7252 0.066 Uiso 1 1 calc R . .
H30B H 0.6846 0.3198 0.7867 0.066 Uiso 1 1 calc R . .
C31 C 1.0074(6) 0.2267(3) 0.9421(4) 0.088(2) Uani 1 1 d . . .
H31A H 1.0482 0.2546 0.9261 0.132 Uiso 1 1 calc R . .
H31B H 1.0701 0.2023 0.9535 0.132 Uiso 1 1 calc R . .
H31C H 0.9673 0.2337 0.9860 0.132 Uiso 1 1 calc R . .
C32 C 0.9098(8) 0.2104(3) 0.8815(6) 0.128(4) Uani 1 1 d . . .
H32A H 0.9526 0.2008 0.8391 0.153 Uiso 1 1 calc R . .
H32B H 0.8679 0.1828 0.8990 0.153 Uiso 1 1 calc R . .
C33 C 0.8136(6) 0.2446(2) 0.8558(3) 0.0588(16) Uani 1 1 d . . .
H33A H 0.8540 0.2722 0.8371 0.071 Uiso 1 1 calc R . .
H33B H 0.7695 0.2544 0.8976 0.071 Uiso 1 1 calc R . .
C34 C 0.7187(5) 0.2249(2) 0.7950(3) 0.0496(14) Uani 1 1 d . . .
H34A H 0.7618 0.2194 0.7510 0.060 Uiso 1 1 calc R . .
H34B H 0.6896 0.1945 0.8114 0.060 Uiso 1 1 calc R . .
C35 C 1.532(2) -0.0767(7) 0.7720(12) 0.294(12) Uani 1 1 d U . .
H35A H 1.4834 -0.0868 0.7260 0.441 Uiso 1 1 calc R . .
H35B H 1.5000 -0.0921 0.8136 0.441 Uiso 1 1 calc R . .
H35C H 1.6203 -0.0848 0.7714 0.441 Uiso 1 1 calc R . .
C36 C 1.5207(14) -0.0297(5) 0.7791(8) 0.174(5) Uani 1 1 d U . .
H36A H 1.6035 -0.0152 0.7767 0.209 Uiso 1 1 calc R . .
H36B H 1.4952 -0.0227 0.8281 0.209 Uiso 1 1 calc R . .
C37 C 1.4157(11) -0.0061(6) 0.7138(6) 0.191(6) Uani 1 1 d U . .
H37A H 1.4269 0.0279 0.7169 0.229 Uiso 1 1 calc R . .
H37B H 1.4395 -0.0158 0.6656 0.229 Uiso 1 1 calc R . .
C38 C 1.2954(10) -0.0144(5) 0.7126(6) 0.141(4) Uani 1 1 d U . .
H38A H 1.2810 -0.0198 0.7642 0.170 Uiso 1 1 calc R . .
H38B H 1.2793 -0.0442 0.6866 0.170 Uiso 1 1 calc R . .
C39 C 0.9289(17) -0.0541(6) 0.8186(10) 0.235(9) Uani 1 1 d U . .
H39A H 0.9865 -0.0805 0.8229 0.353 Uiso 1 1 calc R . .
H39B H 0.8529 -0.0621 0.8404 0.353 Uiso 1 1 calc R . .
H39C H 0.9696 -0.0274 0.8445 0.353 Uiso 1 1 calc R . .
C40 C 0.9004(15) -0.0442(4) 0.7521(6) 0.150(5) Uani 1 1 d U . .
H40A H 0.8398 -0.0183 0.7486 0.180 Uiso 1 1 calc R . .
H40B H 0.8573 -0.0712 0.7271 0.180 Uiso 1 1 calc R . .
C41 C 1.0148(10) -0.0301(5) 0.7085(8) 0.172(5) Uani 1 1 d U . .
H41A H 1.0706 -0.0575 0.7137 0.207 Uiso 1 1 calc R . .
H41B H 0.9779 -0.0298 0.6563 0.207 Uiso 1 1 calc R . .
C42 C 1.0813(15) 0.0002(4) 0.7132(7) 0.188(7) Uani 1 1 d U . .
H42A H 1.1055 0.0024 0.7670 0.226 Uiso 1 1 calc R . .
H42B H 1.0241 0.0267 0.7009 0.226 Uiso 1 1 calc R . .
C43 C 1.3256(7) 0.0139(3) 0.4270(5) 0.090(2) Uani 1 1 d . . .
H43A H 1.3480 0.0467 0.4245 0.135 Uiso 1 1 calc R . .
H43B H 1.2998 0.0022 0.3772 0.135 Uiso 1 1 calc R . .
H43C H 1.3982 -0.0037 0.4496 0.135 Uiso 1 1 calc R . .
C44 C 1.2191(6) 0.0085(2) 0.4726(3) 0.0619(17) Uani 1 1 d . . .
H44A H 1.1824 -0.0228 0.4656 0.074 Uiso 1 1 calc R . .
H44B H 1.1529 0.0315 0.4571 0.074 Uiso 1 1 calc R . .
C45 C 1.2688(8) 0.0159(3) 0.5535(4) 0.094(3) Uani 1 1 d . . .
H45A H 1.3402 -0.0053 0.5674 0.113 Uiso 1 1 calc R . .
H45B H 1.2997 0.0481 0.5607 0.113 Uiso 1 1 calc R . .
C46 C 1.1739(10) 0.0076(3) 0.6002(5) 0.110(3) Uani 1 1 d . . .
H46A H 1.1476 -0.0251 0.5934 0.132 Uiso 1 1 calc R . .
H46B H 1.1007 0.0269 0.5818 0.132 Uiso 1 1 calc R . .
C47 C 1.1400(12) 0.1622(5) 0.7699(10) 0.218(9) Uani 1 1 d U . .
H47A H 1.1227 0.1729 0.7189 0.326 Uiso 1 1 calc R . .
H47B H 1.1627 0.1887 0.8023 0.326 Uiso 1 1 calc R . .
H47C H 1.0652 0.1471 0.7845 0.326 Uiso 1 1 calc R . .
C48 C 1.2256(16) 0.1349(4) 0.7749(7) 0.168(6) Uani 1 1 d U . .
H48A H 1.2711 0.1400 0.8246 0.201 Uiso 1 1 calc R . .
H48B H 1.2820 0.1462 0.7399 0.201 Uiso 1 1 calc R . .
C49 C 1.2230(8) 0.0855(3) 0.7658(5) 0.109(3) Uani 1 1 d U . .
H49A H 1.3036 0.0731 0.7899 0.131 Uiso 1 1 calc R . .
H49B H 1.1563 0.0732 0.7931 0.131 Uiso 1 1 calc R . .
C50 C 1.2033(6) 0.0670(2) 0.6935(4) 0.0694(19) Uani 1 1 d U . .
H50A H 1.2695 0.0796 0.6661 0.083 Uiso 1 1 calc R . .
H50B H 1.1224 0.0793 0.6696 0.083 Uiso 1 1 calc R . .
C51 C 1.1813(10) 0.0074(4) 0.9613(5) 0.129(4) Uani 1 1 d . . .
H51A H 1.2277 -0.0079 0.9245 0.155 Uiso 1 1 calc R . .
H51B H 1.1325 -0.0166 0.9840 0.155 Uiso 1 1 calc R . .
C52 C 1.2681(12) 0.0290(4) 1.0168(8) 0.184(7) Uani 1 1 d . . .
H52A H 1.3557 0.0219 1.0093 0.221 Uiso 1 1 calc R . .
H52B H 1.2534 0.0187 1.0666 0.221 Uiso 1 1 calc R . .
C53 C 1.2403(11) 0.0792(4) 1.0060(9) 0.181(7) Uani 1 1 d . . .
H53A H 1.2459 0.0953 1.0540 0.218 Uiso 1 1 calc R . .
H53B H 1.3009 0.0936 0.9763 0.218 Uiso 1 1 calc R . .
C54 C 1.1137(9) 0.0824(5) 0.9678(6) 0.119(4) Uani 1 1 d . . .
H54A H 1.0512 0.0844 1.0031 0.143 Uiso 1 1 calc R . .
H54B H 1.1046 0.1098 0.9350 0.143 Uiso 1 1 calc R . .
N1 N 0.6313(3) 0.11211(14) 0.5921(2) 0.0362(9) Uani 1 1 d . . .
N2 N 0.7402(3) 0.11818(14) 0.4755(2) 0.0386(10) Uani 1 1 d . . .
N3 N 0.6821(6) 0.23299(19) 0.5227(3) 0.0664(15) Uani 1 1 d . . .
N4 N 0.6068(4) 0.25458(16) 0.7731(2) 0.0462(11) Uani 1 1 d . . .
N5 N 1.2012(6) 0.01608(18) 0.6826(3) 0.0650(15) Uani 1 1 d . . .
O1 O 0.8581(3) 0.09283(12) 0.67165(18) 0.0405(8) Uani 1 1 d . . .
O2 O 0.9689(3) 0.10500(12) 0.55711(18) 0.0394(8) Uani 1 1 d . . .
O3 O 0.4641(3) 0.11547(14) 0.6571(2) 0.0531(10) Uani 1 1 d . . .
O4 O 0.7494(3) 0.12013(13) 0.35143(19) 0.0459(9) Uani 1 1 d . . .
O5 O 1.1000(6) 0.0406(3) 0.9267(3) 0.112(2) Uani 1 1 d . . .
Co1 Co 0.80059(5) 0.11255(2) 0.57576(4) 0.03511(19) Uani 1 1 d . . .
Br1 Br 0.58818(7) 0.08733(3) 0.94084(4) 0.0810(3) Uani 1 1 d . . .
Br2 Br 1.19456(6) 0.17702(3) 0.29380(3) 0.0664(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 O1 1.310(6) . ?
C1 C2 1.413(7) . ?
C1 C6 1.427(6) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(8) . ?
C4 Br1 1.910(5) . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.486(7) . ?
C7 O3 1.257(6) . ?
C7 N1 1.329(6) . ?
C8 N1 1.478(6) . ?
C8 C9 1.504(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.474(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.261(6) . ?
C10 N2 1.333(6) . ?
C10 C11 1.499(6) . ?
C11 C12 1.393(7) . ?
C11 C16 1.411(6) . ?
C12 C13 1.369(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 Br2 1.915(5) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(6) . ?
C15 H15 0.9500 . ?
C16 O2 1.318(6) . ?
C17 C18 1.426(8) . ?
C17 Co1 1.922(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N3 1.142(7) . ?
C19 C20 1.505(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.529(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N4 1.519(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.532(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N4 1.530(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.524(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.527(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.465(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.492(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.372(19) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.685(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.312(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 N5 1.402(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.252(17) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.600(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.127(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N5 1.538(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.506(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.527(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.430(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N5 1.521(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.208(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.437(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.420(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N5 1.483(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O5 1.397(10) . ?
C51 C52 1.436(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.491(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.456(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 O5 1.422(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N1 Co1 1.881(4) . ?
N2 Co1 1.878(4) . ?
O1 Co1 1.878(3) . ?
O2 Co1 1.895(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 118.2(4) . . ?
O1 C1 C6 124.8(5) . . ?
C2 C1 C6 116.9(5) . . ?
C3 C2 C1 123.0(5) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 118.5(5) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 Br1 120.3(4) . . ?
C3 C4 Br1 119.2(4) . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 117.0(4) . . ?
C1 C6 C7 124.3(5) . . ?
O3 C7 N1 123.3(5) . . ?
O3 C7 C6 118.6(5) . . ?
N1 C7 C6 118.1(4) . . ?
N1 C8 C9 108.2(4) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 108.7(4) . . ?
N2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O4 C10 N2 123.8(4) . . ?
O4 C10 C11 118.9(4) . . ?
N2 C10 C11 117.3(4) . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 C10 116.0(4) . . ?
C16 C11 C10 124.0(4) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 Br2 118.8(4) . . ?
C14 C13 Br2 120.0(4) . . ?
C15 C14 C13 118.4(4) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 122.6(5) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
O2 C16 C11 124.2(4) . . ?
O2 C16 C15 118.7(4) . . ?
C11 C16 C15 117.1(4) . . ?
C18 C17 Co1 114.8(4) . . ?
C18 C17 H17A 108.6 . . ?
Co1 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
Co1 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
N3 C18 C17 178.6(6) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19 C20 C21 111.5(5) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.3(5) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N4 C22 C21 114.5(4) . . ?
N4 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
N4 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 C24 C25 111.1(5) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 110.8(5) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 N4 115.2(4) . . ?
C25 C26 H26A 108.5 . . ?
N4 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
N4 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 C29 111.4(7) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 110.9(6) . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 N4 116.1(5) . . ?
C29 C30 H30A 108.3 . . ?
N4 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
N4 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C31 115.3(7) . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 111.5(6) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N4 C34 C33 115.3(5) . . ?
N4 C34 H34A 108.5 . . ?
C33 C34 H34A 108.5 . . ?
N4 C34 H34B 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C35 C36 C37 113.1(14) . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 120.8(11) . . ?
C38 C37 H37A 107.1 . . ?
C36 C37 H37A 107.1 . . ?
C38 C37 H37B 107.1 . . ?
C36 C37 H37B 107.1 . . ?
H37A C37 H37B 106.8 . . ?
C37 C38 N5 123.8(13) . . ?
C37 C38 H38A 106.4 . . ?
N5 C38 H38A 106.4 . . ?
C37 C38 H38B 106.4 . . ?
N5 C38 H38B 106.4 . . ?
H38A C38 H38B 106.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C41 115.6(17) . . ?
C39 C40 H40A 108.4 . . ?
C41 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
C42 C41 C40 132.8(16) . . ?
C42 C41 H41A 104.0 . . ?
C40 C41 H41A 104.0 . . ?
C42 C41 H41B 104.0 . . ?
C40 C41 H41B 104.0 . . ?
H41A C41 H41B 105.5 . . ?
C41 C42 N5 139.1(14) . . ?
C41 C42 H42A 102.3 . . ?
N5 C42 H42A 102.3 . . ?
C41 C42 H42B 102.3 . . ?
N5 C42 H42B 102.3 . . ?
H42A C42 H42B 104.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 C44 C45 109.0(6) . . ?
C43 C44 H44A 109.9 . . ?
C45 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C45 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C46 C45 C44 111.5(8) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 N5 120.1(8) . . ?
C45 C46 H46A 107.3 . . ?
N5 C46 H46A 107.3 . . ?
C45 C46 H46B 107.3 . . ?
N5 C46 H46B 107.3 . . ?
H46A C46 H46B 106.9 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C47 C48 C49 129.5(17) . . ?
C47 C48 H48A 104.9 . . ?
C49 C48 H48A 104.9 . . ?
C47 C48 H48B 104.9 . . ?
C49 C48 H48B 104.9 . . ?
H48A C48 H48B 105.8 . . ?
C50 C49 C48 118.8(9) . . ?
C50 C49 H49A 107.6 . . ?
C48 C49 H49A 107.6 . . ?
C50 C49 H49B 107.6 . . ?
C48 C49 H49B 107.6 . . ?
H49A C49 H49B 107.1 . . ?
C49 C50 N5 119.8(7) . . ?
C49 C50 H50A 107.4 . . ?
N5 C50 H50A 107.4 . . ?
C49 C50 H50B 107.4 . . ?
N5 C50 H50B 107.4 . . ?
H50A C50 H50B 106.9 . . ?
O5 C51 C52 109.8(10) . . ?
O5 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
O5 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 103.1(10) . . ?
C51 C52 H52A 111.1 . . ?
C53 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C53 C52 H52B 111.1 . . ?
H52A C52 H52B 109.1 . . ?
C54 C53 C52 106.6(10) . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O5 C54 C53 103.3(10) . . ?
O5 C54 H54A 111.1 . . ?
C53 C54 H54A 111.1 . . ?
O5 C54 H54B 111.1 . . ?
C53 C54 H54B 111.1 . . ?
H54A C54 H54B 109.1 . . ?
C7 N1 C8 114.5(4) . . ?
C7 N1 Co1 130.7(3) . . ?
C8 N1 Co1 113.8(3) . . ?
C10 N2 C9 115.3(4) . . ?
C10 N2 Co1 130.5(3) . . ?
C9 N2 Co1 113.8(3) . . ?
C34 N4 C22 110.3(4) . . ?
C34 N4 C30 111.7(4) . . ?
C22 N4 C30 106.3(4) . . ?
C34 N4 C26 106.6(4) . . ?
C22 N4 C26 111.6(4) . . ?
C30 N4 C26 110.3(4) . . ?
C38 N5 C50 124.8(8) . . ?
C38 N5 C42 105.6(9) . . ?
C50 N5 C42 104.3(6) . . ?
C38 N5 C46 109.3(7) . . ?
C50 N5 C46 106.9(5) . . ?
C42 N5 C46 104.2(7) . . ?
C1 O1 Co1 126.4(3) . . ?
C16 O2 Co1 123.7(3) . . ?
C51 O5 C54 109.0(7) . . ?
N2 Co1 O1 167.31(17) . . ?
N2 Co1 N1 86.00(17) . . ?
O1 Co1 N1 93.66(16) . . ?
N2 Co1 O2 93.29(16) . . ?
O1 Co1 O2 85.48(14) . . ?
N1 Co1 O2 172.88(17) . . ?
N2 Co1 C17 99.3(2) . . ?
O1 Co1 C17 93.4(2) . . ?
N1 Co1 C17 96.4(2) . . ?
O2 Co1 C17 90.71(19) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 980873'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H46 Br2 Co N3 O4'
_chemical_formula_weight         755.47

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

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

_cell_length_a                   18.4910(11)
_cell_length_b                   8.1781(4)
_cell_length_c                   21.8017(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.873(3)
_cell_angle_gamma                90.00
_cell_volume                     3289.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      26.36

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3809
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(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 8.366
_diffrn_reflns_number            51578
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         26.43
_reflns_number_total             6740
_reflns_number_gt                5182
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    "SIR 92''SHELXS-97 (Sheldrick, 2008)"
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX

_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)+(0.0318P)²+3.1643P] 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         6740
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0702
_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 0.27237(15) 1.0381(3) 0.54253(12) 0.0169(6) Uani 1 1 d . . .
C2 C 0.20177(16) 0.9738(3) 0.53359(13) 0.0209(6) Uani 1 1 d . . .
H2 H 0.1751 0.9511 0.5684 0.025 Uiso 1 1 calc R . .
C3 C 0.17043(16) 0.9430(3) 0.47558(13) 0.0225(7) Uani 1 1 d . . .
H3 H 0.1226 0.9005 0.4703 0.027 Uiso 1 1 calc R . .
C4 C 0.20989(16) 0.9750(3) 0.42496(12) 0.0207(6) Uani 1 1 d . . .
C5 C 0.27885(16) 1.0362(3) 0.43202(13) 0.0197(6) Uani 1 1 d . . .
H5 H 0.3052 1.0558 0.3968 0.024 Uiso 1 1 calc R . .
C6 C 0.31076(15) 1.0702(3) 0.49063(13) 0.0180(6) Uani 1 1 d . . .
C7 C 0.38406(16) 1.1458(3) 0.49342(13) 0.0214(6) Uani 1 1 d . . .
C8 C 0.49408(15) 1.2297(4) 0.54790(13) 0.0251(7) Uani 1 1 d . . .
H8A H 0.4905 1.3493 0.5416 0.030 Uiso 1 1 calc R . .
H8B H 0.5198 1.1819 0.5138 0.030 Uiso 1 1 calc R . .
C9 C 0.53439(16) 1.1934(4) 0.60799(13) 0.0259(7) Uani 1 1 d . . .
H9A H 0.5576 1.0844 0.6068 0.031 Uiso 1 1 calc R . .
H9B H 0.5725 1.2764 0.6172 0.031 Uiso 1 1 calc R . .
C10 C 0.50904(15) 1.2205(3) 0.71401(13) 0.0187(6) Uani 1 1 d . . .
C11 C 0.45799(15) 1.2303(3) 0.76374(12) 0.0169(6) Uani 1 1 d . . .
C12 C 0.48738(15) 1.2699(3) 0.82238(13) 0.0175(6) Uani 1 1 d . . .
H12 H 0.5378 1.2914 0.8287 0.021 Uiso 1 1 calc R . .
C13 C 0.44429(15) 1.2784(3) 0.87110(13) 0.0189(6) Uani 1 1 d . . .
C14 C 0.37027(15) 1.2503(3) 0.86335(13) 0.0175(6) Uani 1 1 d . . .
H14 H 0.3407 1.2587 0.8972 0.021 Uiso 1 1 calc R . .
C15 C 0.34031(15) 1.2099(3) 0.80571(12) 0.0156(6) Uani 1 1 d . . .
H15 H 0.2896 1.1910 0.8001 0.019 Uiso 1 1 calc R . .
C16 C 0.38305(14) 1.1962(3) 0.75522(12) 0.0149(6) Uani 1 1 d . . .
C17 C 0.34804(17) 0.6141(4) 0.53834(14) 0.0286(7) Uani 1 1 d . . .
H17A H 0.3049 0.6648 0.5178 0.043 Uiso 1 1 calc R . .
H17B H 0.3672 0.5314 0.5112 0.043 Uiso 1 1 calc R . .
H17C H 0.3850 0.6981 0.5477 0.043 Uiso 1 1 calc R . .
C18 C 0.32795(16) 0.5336(3) 0.59784(13) 0.0218(6) Uani 1 1 d . . .
H18A H 0.3719 0.4847 0.6188 0.026 Uiso 1 1 calc R . .
H18B H 0.2929 0.4443 0.5880 0.026 Uiso 1 1 calc R . .
C19 C 0.29463(16) 0.6552(3) 0.64127(13) 0.0213(6) Uani 1 1 d . . .
H19A H 0.3294 0.7448 0.6515 0.026 Uiso 1 1 calc R . .
H19B H 0.2502 0.7035 0.6209 0.026 Uiso 1 1 calc R . .
C20 C 0.27618(15) 0.5672(3) 0.69997(13) 0.0180(6) Uani 1 1 d . . .
C21 C 0.49847(16) 0.7388(4) 0.86407(16) 0.0317(8) Uani 1 1 d . . .
H21A H 0.4823 0.6869 0.9013 0.048 Uiso 1 1 calc R . .
H21B H 0.5359 0.8201 0.8755 0.048 Uiso 1 1 calc R . .
H21C H 0.5184 0.6555 0.8377 0.048 Uiso 1 1 calc R . .
C22 C 0.43433(15) 0.8225(3) 0.82955(14) 0.0211(6) Uani 1 1 d . . .
H22A H 0.4513 0.8789 0.7930 0.025 Uiso 1 1 calc R . .
H22B H 0.4142 0.9061 0.8565 0.025 Uiso 1 1 calc R . .
C23 C 0.37472(15) 0.7010(3) 0.80911(14) 0.0208(6) Uani 1 1 d . . .
H23A H 0.3942 0.6189 0.7812 0.025 Uiso 1 1 calc R . .
H23B H 0.3582 0.6428 0.8455 0.025 Uiso 1 1 calc R . .
C24 C 0.31079(15) 0.7894(3) 0.77608(13) 0.0176(6) Uani 1 1 d . . .
H24A H 0.2905 0.8671 0.8052 0.021 Uiso 1 1 calc R . .
H24B H 0.3290 0.8543 0.7420 0.021 Uiso 1 1 calc R . .
C25 C 0.48991(18) 0.7019(5) 0.66745(17) 0.0447(10) Uani 1 1 d . . .
H25A H 0.4980 0.6619 0.6261 0.067 Uiso 1 1 calc R . .
H25B H 0.4534 0.7890 0.6647 0.067 Uiso 1 1 calc R . .
H25C H 0.4728 0.6119 0.6923 0.067 Uiso 1 1 calc R . .
C26 C 0.55988(16) 0.7681(4) 0.69707(15) 0.0305(8) Uani 1 1 d . . .
H26A H 0.5510 0.8124 0.7381 0.037 Uiso 1 1 calc R . .
H26B H 0.5769 0.8591 0.6718 0.037 Uiso 1 1 calc R . .
C27 C 0.61856(16) 0.6385(4) 0.70395(14) 0.0267(7) Uani 1 1 d . . .
H27A H 0.6036 0.5503 0.7315 0.032 Uiso 1 1 calc R . .
H27B H 0.6266 0.5899 0.6634 0.032 Uiso 1 1 calc R . .
C28 C 0.68730(15) 0.7172(3) 0.73053(13) 0.0190(6) Uani 1 1 d . . .
H28A H 0.6753 0.7821 0.7668 0.023 Uiso 1 1 calc R . .
H28B H 0.7041 0.7948 0.6997 0.023 Uiso 1 1 calc R . .
C29 C 0.68106(18) 0.5576(4) 0.97046(14) 0.0285(7) Uani 1 1 d . . .
H29A H 0.7253 0.6152 0.9853 0.043 Uiso 1 1 calc R . .
H29B H 0.6677 0.4784 1.0015 0.043 Uiso 1 1 calc R . .
H29C H 0.6416 0.6366 0.9629 0.043 Uiso 1 1 calc R . .
C30 C 0.69424(17) 0.4687(3) 0.91132(13) 0.0224(7) Uani 1 1 d . . .
H30A H 0.7331 0.3868 0.9194 0.027 Uiso 1 1 calc R . .
H30B H 0.6496 0.4097 0.8967 0.027 Uiso 1 1 calc R . .
C31 C 0.71576(17) 0.5849(3) 0.86167(13) 0.0237(7) Uani 1 1 d . . .
H31A H 0.7595 0.6465 0.8768 0.028 Uiso 1 1 calc R . .
H31B H 0.6762 0.6646 0.8526 0.028 Uiso 1 1 calc R . .
C32 C 0.73140(16) 0.4950(3) 0.80285(12) 0.0200(6) Uani 1 1 d . . .
H32A H 0.7723 0.4187 0.8121 0.024 Uiso 1 1 calc R . .
H32B H 0.6884 0.4287 0.7894 0.024 Uiso 1 1 calc R . .
N1 N 0.42131(13) 1.1579(3) 0.54926(10) 0.0198(5) Uani 1 1 d . . .
N2 N 0.48042(12) 1.1970(3) 0.65543(11) 0.0184(5) Uani 1 1 d . . .
N3 N 0.2500 0.6795(4) 0.7500 0.0151(7) Uani 1 2 d S . .
N4 N 0.7500 0.6054(4) 0.7500 0.0171(7) Uani 1 2 d S . .
O1 O 0.35032(10) 1.1484(2) 0.70184(8) 0.0172(4) Uani 1 1 d . . .
O2 O 0.29773(10) 1.0687(2) 0.60009(8) 0.0187(4) Uani 1 1 d . . .
O3 O 0.57487(10) 1.2371(3) 0.72649(9) 0.0251(5) Uani 1 1 d . . .
O4 O 0.40996(12) 1.1931(3) 0.44580(9) 0.0304(5) Uani 1 1 d . . .
Co1 Co 0.38824(2) 1.14085(4) 0.626440(17) 0.01586(10) Uani 1 1 d . . .
Br1 Br 0.166894(17) 0.93370(3) 0.344235(13) 0.02517(9) Uani 1 1 d . . .
Br2 Br 0.487488(16) 1.32341(4) 0.951109(14) 0.02753(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
C1 O2 1.333(3) . ?
C1 C6 1.401(4) . ?
C1 C2 1.409(4) . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(4) . ?
C4 Br1 1.912(3) . ?
C5 C6 1.399(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.487(4) . ?
C7 O4 1.235(3) . ?
C7 N1 1.361(4) . ?
C8 N1 1.470(4) . ?
C8 C9 1.493(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.485(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.237(3) . ?
C10 N2 1.363(4) . ?
C10 C11 1.487(4) . ?
C11 C12 1.393(4) . ?
C11 C16 1.413(4) . ?
C12 C13 1.372(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(4) . ?
C13 Br2 1.905(3) . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(4) . ?
C15 H15 0.9500 . ?
C16 O1 1.333(3) . ?
C17 C18 1.523(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.531(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N3 1.529(3) . ?
C21 C22 1.524(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N3 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.507(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.517(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.506(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N4 1.515(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.514(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.514(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N4 1.522(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N1 Co1 1.834(2) . ?
N2 Co1 1.836(2) . ?
N3 C24 1.519(3) 2_556 ?
N3 C20 1.529(3) 2_556 ?
N4 C28 1.515(3) 2_656 ?
N4 C32 1.522(3) 2_656 ?
O1 Co1 1.8313(18) . ?
O2 Co1 1.8300(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 C6 124.0(2) . . ?
O2 C1 C2 117.7(2) . . ?
C6 C1 C2 118.3(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 Br1 119.6(2) . . ?
C3 C4 Br1 119.4(2) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 116.6(2) . . ?
C1 C6 C7 123.7(3) . . ?
O4 C7 N1 121.9(3) . . ?
O4 C7 C6 120.0(3) . . ?
N1 C7 C6 118.1(2) . . ?
N1 C8 C9 107.8(2) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C8 106.7(2) . . ?
N2 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
N2 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
O3 C10 N2 122.4(3) . . ?
O3 C10 C11 119.8(3) . . ?
N2 C10 C11 117.7(2) . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 C10 117.0(2) . . ?
C16 C11 C10 124.0(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 Br2 119.3(2) . . ?
C14 C13 Br2 119.5(2) . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
O1 C16 C15 117.5(2) . . ?
O1 C16 C11 123.8(2) . . ?
C15 C16 C11 118.7(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 112.1(2) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 109.5(2) . . ?
C20 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C19 C20 N3 114.5(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C22 C23 112.0(2) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 110.5(2) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N3 C24 C23 115.3(2) . . ?
N3 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
N3 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C25 C26 C27 112.3(3) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 108.6(3) . . ?
C28 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C27 C28 N4 117.4(2) . . ?
C27 C28 H28A 108.0 . . ?
N4 C28 H28A 108.0 . . ?
C27 C28 H28B 108.0 . . ?
N4 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
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 . . ?
C31 C30 C29 111.9(2) . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 111.9(2) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
N4 C32 C31 114.6(2) . . ?
N4 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
N4 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C7 N1 C8 114.8(2) . . ?
C7 N1 Co1 129.4(2) . . ?
C8 N1 Co1 114.28(18) . . ?
C10 N2 C9 114.8(2) . . ?
C10 N2 Co1 130.59(19) . . ?
C9 N2 Co1 114.03(18) . . ?
C24 N3 C24 107.5(3) . 2_556 ?
C24 N3 C20 111.12(15) . . ?
C24 N3 C20 110.50(15) 2_556 . ?
C24 N3 C20 110.50(15) . 2_556 ?
C24 N3 C20 111.12(15) 2_556 2_556 ?
C20 N3 C20 106.2(3) . 2_556 ?
C28 N4 C28 105.7(3) 2_656 . ?
C28 N4 C32 110.73(15) 2_656 . ?
C28 N4 C32 111.26(16) . . ?
C28 N4 C32 111.26(15) 2_656 2_656 ?
C28 N4 C32 110.73(15) . 2_656 ?
C32 N4 C32 107.2(3) . 2_656 ?
C16 O1 Co1 127.92(17) . . ?
C1 O2 Co1 127.74(17) . . ?
O2 Co1 O1 83.98(8) . . ?
O2 Co1 N1 95.22(9) . . ?
O1 Co1 N1 173.04(10) . . ?
O2 Co1 N2 175.47(9) . . ?
O1 Co1 N2 94.90(9) . . ?
N1 Co1 N2 86.41(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 980874'
#######################################################################
#
#                 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_shelx

_audit_creation_method           shelxl-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H82 Br2 Co N4 O4'
_chemical_formula_weight         1094.00

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'

_space_group_crystal_system      monoclinic
_space_group_it_number           14
_space_group_name_h-m_alt        'p 21/n'
_space_group_name_hall           '-p 2yn'

_shelx_space_group_comment       
;
the symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
they are only intended as comments.
;

loop_
_space_group_symop_operation_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                   10.4432(7)
_cell_length_b                   13.5068(8)
_cell_length_c                   39.638(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.944(4)
_cell_angle_gamma                90
_cell_volume                     5561.0(6)
_cell_formula_units_z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_f_000             2300
_exptl_transmission_factor_min   .6847
_exptl_transmission_factor_max   .7452
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.792
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_t_min  ?
_exptl_absorpt_correction_t_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           mok\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex-1 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            72935
_diffrn_reflns_av_uneti/neti     0.0617
_diffrn_reflns_av_r_equivalents  0.0735
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.594
_diffrn_reflns_theta_max         26.096
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.937
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10336
_reflns_number_gt                7067
_reflns_threshold_expression     'i > 2σ(i)'
_reflns_friedel_coverage         0.000
_reflns_friedel_fraction_max     .
_reflns_friedel_fraction_full    .

_reflns_special_details          
;
 reflections were merged by shelxl according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_friedel_fraction is defined as the number of unique
 friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       SHELX-97
_computing_data_reduction        ?
_computing_structure_solution    SIR-92
_computing_structure_refinement  'shelxl-2013 (sheldrick, 2013)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  WinGX

_refine_special_details          
;
 refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(fo²)+(0.0975p)²+20.7298p] where p=(fo²+2fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10336
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_r_factor_all          0.1246
_refine_ls_r_factor_gt           0.0826
_refine_ls_wr_factor_ref         0.2241
_refine_ls_wr_factor_gt          0.2019
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_s_all      1.105
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
c1 c -0.1386(5) 1.3597(5) 0.91026(14) 0.0304(14) uani 1 1 d . . . . .
c2 c -0.0732(7) 1.3904(7) 0.94129(17) 0.058(2) uani 1 1 d . . . . .
h2 h 0.0019 1.3557 0.9502 0.069 uiso 1 1 calc r u . . .
c3 c -0.1146(9) 1.4684(8) 0.9590(2) 0.085(3) uani 1 1 d . . . . .
h3 h -0.0692 1.4871 0.9800 0.101 uiso 1 1 calc r u . . .
c4 c -0.2222(8) 1.5200(7) 0.94634(18) 0.065(2) uani 1 1 d . . . . .
c5 c -0.2902(6) 1.4934(5) 0.91641(15) 0.0349(14) uani 1 1 d . . . . .
h5 h -0.3646 1.5299 0.9081 0.042 uiso 1 1 calc r u . . .
c6 c -0.2509(5) 1.4126(4) 0.89801(13) 0.0257(12) uani 1 1 d . . . . .
c7 c -0.3299(5) 1.3906(4) 0.86571(13) 0.0221(12) uani 1 1 d . . . . .
c8 c -0.3741(5) 1.3017(4) 0.81410(13) 0.0266(12) uani 1 1 d . . . . .
h8a h -0.4088 1.3645 0.8040 0.032 uiso 1 1 calc r u . . .
h8b h -0.4472 1.2598 0.8193 0.032 uiso 1 1 calc r u . . .
c9 c -0.2962(5) 1.2490(5) 0.78968(13) 0.0271(13) uani 1 1 d . . . . .
h9a h -0.3535 1.2101 0.7732 0.033 uiso 1 1 calc r u . . .
h9b h -0.2489 1.2977 0.7770 0.033 uiso 1 1 calc r u . . .
c10 c -0.1594(5) 1.1096(4) 0.79176(13) 0.0258(12) uani 1 1 d . . . . .
c11 c -0.0624(5) 1.0423(4) 0.80998(14) 0.0266(13) uani 1 1 d . . . . .
c12 c -0.0260(5) 0.9583(4) 0.79215(15) 0.0301(13) uani 1 1 d . . . . .
h12 h -0.0687 0.9446 0.7703 0.036 uiso 1 1 calc r u . . .
c13 c 0.0696(6) 0.8960(4) 0.80552(16) 0.0337(15) uani 1 1 d . . . . .
c14 c 0.1340(6) 0.9146(5) 0.83743(18) 0.0386(16) uani 1 1 d . . . . .
h14 h 0.2012 0.8719 0.8466 0.046 uiso 1 1 calc r u . . .
c15 c 0.0997(5) 0.9948(4) 0.85549(15) 0.0298(13) uani 1 1 d . . . . .
h15 h 0.1439 1.0067 0.8773 0.036 uiso 1 1 calc r u . . .
c16 c 0.0000(5) 1.0613(4) 0.84285(14) 0.0241(12) uani 1 1 d . . . . .
c17 c -0.2739(5) 1.1402(4) 0.87431(13) 0.0227(12) uani 1 1 d . . . . .
c18 c -0.3436(5) 1.0857(4) 0.88826(14) 0.0295(13) uani 1 1 d . . . . .
c19 c -0.4163(5) 1.0236(4) 0.90869(15) 0.0301(13) uani 1 1 d . . . . .
c20 c -0.3655(7) 0.9973(7) 0.94161(19) 0.062(2) uani 1 1 d . . . . .
h20 h -0.2818 1.0191 0.9501 0.074 uiso 1 1 calc r u . . .
c21 c -0.4366(8) 0.9397(8) 0.9617(2) 0.082(3) uani 1 1 d . . . . .
h21 h -0.4017 0.9236 0.9841 0.098 uiso 1 1 calc r u . . .
c22 c -0.5569(7) 0.9055(6) 0.94985(19) 0.056(2) uani 1 1 d . . . . .
h22 h -0.6044 0.8656 0.9639 0.067 uiso 1 1 calc r u . . .
c23 c -0.6073(6) 0.9294(5) 0.91768(16) 0.0379(15) uani 1 1 d . . . . .
h23 h -0.6899 0.9052 0.9093 0.046 uiso 1 1 calc r u . . .
c24 c -0.5394(5) 0.9888(4) 0.89723(14) 0.0291(13) uani 1 1 d . . . . .
h24 h -0.5769 1.0060 0.8751 0.035 uiso 1 1 calc r u . . .
c25 c 0.294(3) 0.6639(8) 0.9038(5) 0.262(15) uani 1 1 d . . . . .
c26 c 0.235(2) 0.5650(7) 0.9179(4) 0.216(12) uani 1 1 d . . . . .
h26a h 0.2525 0.5620 0.9429 0.259 uiso 1 1 calc r u . . .
h26b h 0.1403 0.5636 0.9119 0.259 uiso 1 1 calc r u . . .
c27 c 0.2974(12) 0.4779(6) 0.9017(2) 0.084(3) uani 1 1 d . . . . .
h27a h 0.3916 0.4791 0.9080 0.101 uiso 1 1 calc r u . . .
h27b h 0.2811 0.4820 0.8767 0.101 uiso 1 1 calc r u . . .
c28 c 0.2403(8) 0.3821(5) 0.91433(17) 0.0449(17) uani 1 1 d . . . . .
h28a h 0.2332 0.3883 0.9389 0.054 uiso 1 1 calc r u . . .
h28b h 0.1523 0.3737 0.9028 0.054 uiso 1 1 calc r u . . .
c29 c 0.0121(12) 0.1073(9) 0.9538(3) 0.109(4) uani 1 1 d . . . . .
h29a h -0.0164 0.1560 0.9697 0.163 uiso 1 1 calc r u . . .
h29b h -0.0297 0.0436 0.9571 0.163 uiso 1 1 calc r u . . .
h29c h -0.0112 0.1302 0.9305 0.163 uiso 1 1 calc r u . . .
c30 c 0.1385(12) 0.0966(9) 0.9592(4) 0.119(5) uani 1 1 d . . . . .
h30a h 0.1632 0.0430 0.9441 0.143 uiso 1 1 calc r u . . .
h30b h 0.1587 0.0731 0.9828 0.143 uiso 1 1 calc r u . . .
c31 c 0.2253(8) 0.1845(7) 0.9543(2) 0.071(3) uani 1 1 d . . . . .
h31a h 0.3112 0.1725 0.9666 0.086 uiso 1 1 calc r u . . .
h31b h 0.1887 0.2446 0.9639 0.086 uiso 1 1 calc r u . . .
c32 c 0.2390(7) 0.2013(5) 0.9169(2) 0.0487(19) uani 1 1 d . . . . .
h32a h 0.1517 0.2067 0.9047 0.058 uiso 1 1 calc r u . . .
h32b h 0.2803 0.1420 0.9081 0.058 uiso 1 1 calc r u . . .
c34 c 0.6203(7) 0.2840(6) 0.97349(17) 0.0450(16) uani 1 1 d . . . . .
h34a h 0.6235 0.2111 0.9760 0.054 uiso 1 1 calc r u . a 1
h34b h 0.6837 0.3039 0.9579 0.054 uiso 1 1 calc r u . a 1
c36 c 0.4496(8) 0.2911(11) 0.9271(3) 0.128(6) uani 1 1 d . . . . .
c37 c 0.1256(8) 0.2829(10) 0.7852(2) 0.108(5) uani 1 1 d . . . . .
h37a h 0.0853 0.2178 0.7869 0.163 uiso 1 1 calc r u . . .
h37b h 0.1499 0.2923 0.7622 0.163 uiso 1 1 calc r u . . .
h37c h 0.0647 0.3347 0.7902 0.163 uiso 1 1 calc r u . . .
c38 c 0.2444(7) 0.2890(5) 0.81039(18) 0.0472(18) uani 1 1 d . . . . .
h38a h 0.3044 0.2355 0.8053 0.057 uiso 1 1 calc r u . . .
h38b h 0.2879 0.3530 0.8072 0.057 uiso 1 1 calc r u . . .
c39 c 0.2181(8) 0.2805(8) 0.8468(2) 0.073(3) uani 1 1 d . . . . .
h39a h 0.1597 0.3347 0.8521 0.088 uiso 1 1 calc r u . . .
h39b h 0.1738 0.2170 0.8501 0.088 uiso 1 1 calc r u . . .
c40 c 0.3385(6) 0.2853(5) 0.87091(18) 0.0438(17) uani 1 1 d . . . . .
h40a h 0.3892 0.3436 0.8650 0.053 uiso 1 1 calc r u . . .
h40b h 0.3907 0.2256 0.8676 0.053 uiso 1 1 calc r u . . .
c41 c 0.4405(7) 1.0575(5) 0.79968(18) 0.0443(17) uani 1 1 d . . . . .
h41a h 0.3570 1.0281 0.8031 0.066 uiso 1 1 calc r u . . .
h41b h 0.4287 1.1076 0.7817 0.066 uiso 1 1 calc r u . . .
h41c h 0.4773 1.0887 0.8208 0.066 uiso 1 1 calc r u . . .
c42 c 0.5298(6) 0.9783(5) 0.78962(16) 0.0402(16) uani 1 1 d . . . . .
h42a h 0.6138 1.0086 0.7861 0.048 uiso 1 1 calc r u . . .
h42b h 0.4937 0.9489 0.7678 0.048 uiso 1 1 calc r u . . .
c43 c 0.5513(6) 0.8962(4) 0.81631(15) 0.0318(14) uani 1 1 d . . . . .
h43a h 0.5805 0.9256 0.8387 0.038 uiso 1 1 calc r u . . .
h43b h 0.4694 0.8608 0.8183 0.038 uiso 1 1 calc r u . . .
c44 c 0.6516(6) 0.8242(4) 0.80621(14) 0.0304(13) uani 1 1 d . . . . .
h44a h 0.6239 0.8001 0.7830 0.036 uiso 1 1 calc r u . . .
h44b h 0.7334 0.8607 0.8053 0.036 uiso 1 1 calc r u . . .
c45 c 0.2977(6) 0.5434(5) 0.77097(17) 0.0425(16) uani 1 1 d . . . . .
h45a h 0.2740 0.6009 0.7566 0.064 uiso 1 1 calc r u . . .
h45b h 0.2195 0.5089 0.7761 0.064 uiso 1 1 calc r u . . .
h45c h 0.3512 0.4984 0.7591 0.064 uiso 1 1 calc r u . . .
c46 c 0.3725(5) 0.5779(5) 0.80382(15) 0.0338(14) uani 1 1 d . . . . .
h46a h 0.3153 0.6183 0.8167 0.041 uiso 1 1 calc r u . . .
h46b h 0.4000 0.5193 0.8178 0.041 uiso 1 1 calc r u . . .
c47 c 0.4893(5) 0.6381(5) 0.79770(14) 0.0299(13) uani 1 1 d . . . . .
h47a h 0.4629 0.6958 0.7832 0.036 uiso 1 1 calc r u . . .
h47b h 0.5489 0.5972 0.7857 0.036 uiso 1 1 calc r u . . .
c48 c 0.5572(5) 0.6733(4) 0.83126(13) 0.0233(12) uani 1 1 d . . . . .
h48a h 0.5811 0.6146 0.8455 0.028 uiso 1 1 calc r u . . .
h48b h 0.4954 0.7126 0.8431 0.028 uiso 1 1 calc r u . . .
c49 c 1.0370(11) 0.5583(10) 0.8372(3) 0.116(5) uani 1 1 d . . . . .
h49a h 1.0434 0.6307 0.8373 0.174 uiso 1 1 calc r u . . .
h49b h 1.1148 0.5299 0.8292 0.174 uiso 1 1 calc r u . . .
h49c h 1.0282 0.5348 0.8602 0.174 uiso 1 1 calc r u . . .
c50 c 0.9284(7) 0.5289(7) 0.8154(2) 0.068(2) uani 1 1 d . . . . .
h50a h 0.9218 0.4558 0.8150 0.082 uiso 1 1 calc r u . . .
h50b h 0.9371 0.5519 0.7920 0.082 uiso 1 1 calc r u . . .
c51 c 0.8067(8) 0.5740(6) 0.8280(2) 0.059(2) uani 1 1 d . . . . .
h51a h 0.7319 0.5308 0.8212 0.071 uiso 1 1 calc r u . . .
h51b h 0.8177 0.5777 0.8531 0.071 uiso 1 1 calc r u . . .
c52 c 0.7819(5) 0.6753(5) 0.81361(15) 0.0312(14) uani 1 1 d . . . . .
h52a h 0.7569 0.6688 0.7889 0.037 uiso 1 1 calc r u . . .
h52b h 0.8635 0.7132 0.8166 0.037 uiso 1 1 calc r u . . .
c53 c 0.9808(15) 0.7679(11) 0.9151(4) 0.157(7) uani 1 1 d . . . . .
h53a h 0.9467 0.7061 0.9048 0.235 uiso 1 1 calc r u . . .
h53b h 0.9931 0.7604 0.9398 0.235 uiso 1 1 calc r u . . .
h53c h 1.0635 0.7833 0.9067 0.235 uiso 1 1 calc r u . . .
c54 c 0.8879(8) 0.8500(7) 0.9061(2) 0.064(2) uani 1 1 d . . . . .
h54a h 0.9322 0.9147 0.9092 0.077 uiso 1 1 calc r u . . .
h54b h 0.8173 0.8481 0.9209 0.077 uiso 1 1 calc r u . . .
c55 c 0.8345(7) 0.8377(6) 0.86979(18) 0.0481(18) uani 1 1 d . . . . .
h55a h 0.9036 0.8137 0.8565 0.058 uiso 1 1 calc r u . . .
h55b h 0.8055 0.9029 0.8605 0.058 uiso 1 1 calc r u . . .
c56 c 0.7237(5) 0.7664(5) 0.86561(14) 0.0299(13) uani 1 1 d . . . . .
h56a h 0.6501 0.7965 0.8757 0.036 uiso 1 1 calc r u . . .
h56b h 0.7487 0.7059 0.8788 0.036 uiso 1 1 calc r u . . .
n1 n -0.2884(4) 1.3221(3) 0.84533(11) 0.0232(10) uani 1 1 d . . . . .
n2 n -0.2057(4) 1.1836(4) 0.80938(11) 0.0247(10) uani 1 1 d . . . . .
n3 n 0.3162(5) 0.2922(4) 0.90844(14) 0.0364(12) uani 1 1 d . . . . .
n4 n 0.6777(4) 0.7357(3) 0.82903(11) 0.0251(10) uani 1 1 d . . . . .
o1 o -0.0895(3) 1.2857(3) 0.89430(9) 0.0290(9) uani 1 1 d . . . . .
o2 o -0.0229(3) 1.1381(3) 0.86158(9) 0.0269(9) uani 1 1 d . . . . .
o3 o -0.4323(3) 1.4398(3) 0.85863(10) 0.0299(9) uani 1 1 d . . . . .
o4 o -0.1904(4) 1.0960(3) 0.76083(9) 0.0363(10) uani 1 1 d . . . . .
co1 co -0.16459(6) 1.22287(6) 0.85466(2) 0.0214(2) uani 1 1 d . . . . .
br1 br -0.28046(14) 1.63098(11) 0.97061(3) 0.1232(6) uani 1 1 d . . . . .
br2 br 0.11609(7) 0.78411(5) 0.78026(2) 0.0530(3) uani 1 1 d . . . . .
c33a c 0.6530(12) 0.3331(11) 1.0080(3) 0.062(4) uani 0.617(11) 1 d . . p b 1
h33a h 0.6643 0.4045 1.0049 0.093 uiso 0.617(11) 1 calc r u p b 1
h33b h 0.7327 0.3047 1.0192 0.093 uiso 0.617(11) 1 calc r u p b 1
h33c h 0.5827 0.3218 1.0222 0.093 uiso 0.617(11) 1 calc r u p b 1
c35a c 0.4792(10) 0.3178(8) 0.9586(3) 0.036(3) uani 0.617(11) 1 d . . p b 1
h35a h 0.4157 0.2890 0.9727 0.044 uiso 0.617(11) 1 calc r u p b 1
h35b h 0.4731 0.3908 0.9601 0.044 uiso 0.617(11) 1 calc r u p b 1
c35b c 0.5325(14) 0.2482(13) 0.9428(4) 0.032(4) uani 0.383(11) 1 d . . p b 2
h35c h 0.5912 0.2272 0.9260 0.038 uiso 0.383(11) 1 calc r u p b 2
h35d h 0.4923 0.1868 0.9503 0.038 uiso 0.383(11) 1 calc r u p b 2
c33b c 0.7462(15) 0.2133(17) 0.9780(5) 0.052(6) uani 0.383(11) 1 d . . p b 2
h33d h 0.7206 0.1462 0.9839 0.079 uiso 0.383(11) 1 calc r u p b 2
h33e h 0.8080 0.2395 0.9961 0.079 uiso 0.383(11) 1 calc r u p b 2
h33f h 0.7861 0.2114 0.9567 0.079 uiso 0.383(11) 1 calc r u p b 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
c1 o1 1.315(7) . ?
c1 c2 1.406(9) . ?
c1 c6 1.416(8) . ?
c2 c3 1.361(11) . ?
c2 h2 0.9500 . ?
c3 c4 1.373(11) . ?
c3 h3 0.9500 . ?
c4 c5 1.366(9) . ?
c4 br1 1.914(7) . ?
c5 c6 1.397(8) . ?
c5 h5 0.9500 . ?
c6 c7 1.479(8) . ?
c7 o3 1.266(6) . ?
c7 n1 1.330(7) . ?
c8 n1 1.476(7) . ?
c8 c9 1.506(8) . ?
c8 h8a 0.9900 . ?
c8 h8b 0.9900 . ?
c9 n2 1.460(7) . ?
c9 h9a 0.9900 . ?
c9 h9b 0.9900 . ?
c10 o4 1.249(7) . ?
c10 n2 1.338(7) . ?
c10 c11 1.490(8) . ?
c11 c12 1.410(8) . ?
c11 c16 1.419(8) . ?
c12 c13 1.370(9) . ?
c12 h12 0.9500 . ?
c13 c14 1.392(9) . ?
c13 br2 1.904(6) . ?
c14 c15 1.367(9) . ?
c14 h14 0.9500 . ?
c15 c16 1.426(8) . ?
c15 h15 0.9500 . ?
c16 o2 1.311(7) . ?
c17 c18 1.208(8) . ?
c17 co1 1.828(5) . ?
c18 c19 1.437(8) . ?
c19 c24 1.399(8) . ?
c19 c20 1.402(9) . ?
c20 c21 1.383(10) . ?
c20 h20 0.9500 . ?
c21 c22 1.375(11) . ?
c21 h21 0.9500 . ?
c22 c23 1.367(10) . ?
c22 h22 0.9500 . ?
c23 c24 1.386(8) . ?
c23 h23 0.9500 . ?
c24 h24 0.9500 . ?
c25 c26 1.598(17) . ?
c26 c27 1.520(13) . ?
c26 h26a 0.9900 . ?
c26 h26b 0.9900 . ?
c27 c28 1.529(10) . ?
c27 h27a 0.9900 . ?
c27 h27b 0.9900 . ?
c28 n3 1.481(8) . ?
c28 h28a 0.9900 . ?
c28 h28b 0.9900 . ?
c29 c30 1.323(15) . ?
c29 h29a 0.9800 . ?
c29 h29b 0.9800 . ?
c29 h29c 0.9800 . ?
c30 c31 1.517(12) . ?
c30 h30a 0.9900 . ?
c30 h30b 0.9900 . ?
c31 c32 1.520(11) . ?
c31 h31a 0.9900 . ?
c31 h31b 0.9900 . ?
c32 n3 1.526(8) . ?
c32 h32a 0.9900 . ?
c32 h32b 0.9900 . ?
c34 c35b 1.526(17) . ?
c34 c33a 1.528(15) . ?
c34 c35a 1.597(12) . ?
c34 c33b 1.62(2) . ?
c34 h34a 0.9900 . ?
c34 h34b 0.9900 . ?
c36 c35b 1.166(17) . ?
c36 c35a 1.303(16) . ?
c36 n3 1.509(9) . ?
c37 c38 1.511(11) . ?
c37 h37a 0.9800 . ?
c37 h37b 0.9800 . ?
c37 h37c 0.9800 . ?
c38 c39 1.502(10) . ?
c38 h38a 0.9900 . ?
c38 h38b 0.9900 . ?
c39 c40 1.499(11) . ?
c39 h39a 0.9900 . ?
c39 h39b 0.9900 . ?
c40 n3 1.532(9) . ?
c40 h40a 0.9900 . ?
c40 h40b 0.9900 . ?
c41 c42 1.501(9) . ?
c41 h41a 0.9800 . ?
c41 h41b 0.9800 . ?
c41 h41c 0.9800 . ?
c42 c43 1.533(8) . ?
c42 h42a 0.9900 . ?
c42 h42b 0.9900 . ?
c43 c44 1.513(8) . ?
c43 h43a 0.9900 . ?
c43 h43b 0.9900 . ?
c44 n4 1.507(7) . ?
c44 h44a 0.9900 . ?
c44 h44b 0.9900 . ?
c45 c46 1.520(9) . ?
c45 h45a 0.9800 . ?
c45 h45b 0.9800 . ?
c45 h45c 0.9800 . ?
c46 c47 1.507(8) . ?
c46 h46a 0.9900 . ?
c46 h46b 0.9900 . ?
c47 c48 1.518(8) . ?
c47 h47a 0.9900 . ?
c47 h47b 0.9900 . ?
c48 n4 1.525(7) . ?
c48 h48a 0.9900 . ?
c48 h48b 0.9900 . ?
c49 c50 1.410(15) . ?
c49 h49a 0.9800 . ?
c49 h49b 0.9800 . ?
c49 h49c 0.9800 . ?
c50 c51 1.539(9) . ?
c50 h50a 0.9900 . ?
c50 h50b 0.9900 . ?
c51 c52 1.495(9) . ?
c51 h51a 0.9900 . ?
c51 h51b 0.9900 . ?
c52 n4 1.536(7) . ?
c52 h52a 0.9900 . ?
c52 h52b 0.9900 . ?
c53 c54 1.492(16) . ?
c53 h53a 0.9800 . ?
c53 h53b 0.9800 . ?
c53 h53c 0.9800 . ?
c54 c55 1.496(10) . ?
c54 h54a 0.9900 . ?
c54 h54b 0.9900 . ?
c55 c56 1.502(9) . ?
c55 h55a 0.9900 . ?
c55 h55b 0.9900 . ?
c56 n4 1.537(7) . ?
c56 h56a 0.9900 . ?
c56 h56b 0.9900 . ?
n1 co1 1.872(5) . ?
n2 co1 1.878(4) . ?
o1 co1 1.884(4) . ?
o2 co1 1.869(4) . ?
c33a h33a 0.9800 . ?
c33a h33b 0.9800 . ?
c33a h33c 0.9800 . ?
c35a h35a 0.9900 . ?
c35a h35b 0.9900 . ?
c35b h35c 0.9900 . ?
c35b h35d 0.9900 . ?
c33b h33d 0.9800 . ?
c33b h33e 0.9800 . ?
c33b h33f 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
o1 c1 c2 117.9(6) . . ?
o1 c1 c6 124.7(5) . . ?
c2 c1 c6 117.5(6) . . ?
c3 c2 c1 121.9(7) . . ?
c3 c2 h2 119.1 . . ?
c1 c2 h2 119.1 . . ?
c2 c3 c4 119.8(7) . . ?
c2 c3 h3 120.1 . . ?
c4 c3 h3 120.1 . . ?
c5 c4 c3 121.0(7) . . ?
c5 c4 br1 118.6(6) . . ?
c3 c4 br1 120.3(5) . . ?
c4 c5 c6 120.3(6) . . ?
c4 c5 h5 119.8 . . ?
c6 c5 h5 119.8 . . ?
c5 c6 c1 119.5(5) . . ?
c5 c6 c7 116.2(5) . . ?
c1 c6 c7 124.3(5) . . ?
o3 c7 n1 123.5(5) . . ?
o3 c7 c6 118.0(5) . . ?
n1 c7 c6 118.5(5) . . ?
n1 c8 c9 107.8(4) . . ?
n1 c8 h8a 110.1 . . ?
c9 c8 h8a 110.1 . . ?
n1 c8 h8b 110.1 . . ?
c9 c8 h8b 110.1 . . ?
h8a c8 h8b 108.5 . . ?
n2 c9 c8 107.8(4) . . ?
n2 c9 h9a 110.2 . . ?
c8 c9 h9a 110.2 . . ?
n2 c9 h9b 110.2 . . ?
c8 c9 h9b 110.2 . . ?
h9a c9 h9b 108.5 . . ?
o4 c10 n2 123.4(5) . . ?
o4 c10 c11 118.7(5) . . ?
n2 c10 c11 117.8(5) . . ?
c12 c11 c16 118.9(5) . . ?
c12 c11 c10 116.9(5) . . ?
c16 c11 c10 124.0(5) . . ?
c13 c12 c11 121.6(6) . . ?
c13 c12 h12 119.2 . . ?
c11 c12 h12 119.2 . . ?
c12 c13 c14 120.4(6) . . ?
c12 c13 br2 120.0(5) . . ?
c14 c13 br2 119.7(5) . . ?
c15 c14 c13 119.3(6) . . ?
c15 c14 h14 120.3 . . ?
c13 c14 h14 120.3 . . ?
c14 c15 c16 122.5(6) . . ?
c14 c15 h15 118.8 . . ?
c16 c15 h15 118.8 . . ?
o2 c16 c11 124.7(5) . . ?
o2 c16 c15 117.9(5) . . ?
c11 c16 c15 117.3(5) . . ?
c18 c17 co1 177.9(5) . . ?
c17 c18 c19 172.8(6) . . ?
c24 c19 c20 117.6(6) . . ?
c24 c19 c18 122.3(5) . . ?
c20 c19 c18 120.0(6) . . ?
c21 c20 c19 120.2(7) . . ?
c21 c20 h20 119.9 . . ?
c19 c20 h20 119.9 . . ?
c22 c21 c20 121.2(7) . . ?
c22 c21 h21 119.4 . . ?
c20 c21 h21 119.4 . . ?
c23 c22 c21 119.3(6) . . ?
c23 c22 h22 120.4 . . ?
c21 c22 h22 120.4 . . ?
c22 c23 c24 120.7(6) . . ?
c22 c23 h23 119.6 . . ?
c24 c23 h23 119.6 . . ?
c23 c24 c19 120.8(6) . . ?
c23 c24 h24 119.6 . . ?
c19 c24 h24 119.6 . . ?
c27 c26 c25 107.5(10) . . ?
c27 c26 h26a 110.2 . . ?
c25 c26 h26a 110.2 . . ?
c27 c26 h26b 110.2 . . ?
c25 c26 h26b 110.2 . . ?
h26a c26 h26b 108.5 . . ?
c26 c27 c28 108.6(8) . . ?
c26 c27 h27a 110.0 . . ?
c28 c27 h27a 110.0 . . ?
c26 c27 h27b 110.0 . . ?
c28 c27 h27b 110.0 . . ?
h27a c27 h27b 108.4 . . ?
n3 c28 c27 114.2(6) . . ?
n3 c28 h28a 108.7 . . ?
c27 c28 h28a 108.7 . . ?
n3 c28 h28b 108.7 . . ?
c27 c28 h28b 108.7 . . ?
h28a c28 h28b 107.6 . . ?
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 . . ?
c29 c30 c31 119.6(12) . . ?
c29 c30 h30a 107.4 . . ?
c31 c30 h30a 107.4 . . ?
c29 c30 h30b 107.4 . . ?
c31 c30 h30b 107.4 . . ?
h30a c30 h30b 107.0 . . ?
c30 c31 c32 111.0(9) . . ?
c30 c31 h31a 109.4 . . ?
c32 c31 h31a 109.4 . . ?
c30 c31 h31b 109.4 . . ?
c32 c31 h31b 109.4 . . ?
h31a c31 h31b 108.0 . . ?
c31 c32 n3 116.1(6) . . ?
c31 c32 h32a 108.2 . . ?
n3 c32 h32a 108.3 . . ?
c31 c32 h32b 108.3 . . ?
n3 c32 h32b 108.2 . . ?
h32a c32 h32b 107.4 . . ?
c33a c34 c35a 108.6(8) . . ?
c35b c34 c33b 108.4(10) . . ?
c33a c34 h34a 110.0 . . ?
c35a c34 h34a 110.0 . . ?
c33a c34 h34b 110.0 . . ?
c35a c34 h34b 110.0 . . ?
h34a c34 h34b 108.3 . . ?
c35b c36 n3 149.6(13) . . ?
c35a c36 n3 125.6(12) . . ?
c38 c37 h37a 109.5 . . ?
c38 c37 h37b 109.5 . . ?
h37a c37 h37b 109.5 . . ?
c38 c37 h37c 109.5 . . ?
h37a c37 h37c 109.5 . . ?
h37b c37 h37c 109.5 . . ?
c39 c38 c37 114.3(6) . . ?
c39 c38 h38a 108.7 . . ?
c37 c38 h38a 108.7 . . ?
c39 c38 h38b 108.7 . . ?
c37 c38 h38b 108.7 . . ?
h38a c38 h38b 107.6 . . ?
c40 c39 c38 112.6(6) . . ?
c40 c39 h39a 109.1 . . ?
c38 c39 h39a 109.1 . . ?
c40 c39 h39b 109.1 . . ?
c38 c39 h39b 109.1 . . ?
h39a c39 h39b 107.8 . . ?
c39 c40 n3 114.8(5) . . ?
c39 c40 h40a 108.6 . . ?
n3 c40 h40a 108.6 . . ?
c39 c40 h40b 108.6 . . ?
n3 c40 h40b 108.6 . . ?
h40a c40 h40b 107.5 . . ?
c42 c41 h41a 109.5 . . ?
c42 c41 h41b 109.5 . . ?
h41a c41 h41b 109.5 . . ?
c42 c41 h41c 109.5 . . ?
h41a c41 h41c 109.5 . . ?
h41b c41 h41c 109.5 . . ?
c41 c42 c43 112.5(5) . . ?
c41 c42 h42a 109.1 . . ?
c43 c42 h42a 109.1 . . ?
c41 c42 h42b 109.1 . . ?
c43 c42 h42b 109.1 . . ?
h42a c42 h42b 107.8 . . ?
c44 c43 c42 109.8(5) . . ?
c44 c43 h43a 109.7 . . ?
c42 c43 h43a 109.7 . . ?
c44 c43 h43b 109.7 . . ?
c42 c43 h43b 109.7 . . ?
h43a c43 h43b 108.2 . . ?
n4 c44 c43 116.0(4) . . ?
n4 c44 h44a 108.3 . . ?
c43 c44 h44a 108.3 . . ?
n4 c44 h44b 108.3 . . ?
c43 c44 h44b 108.3 . . ?
h44a c44 h44b 107.4 . . ?
c46 c45 h45a 109.5 . . ?
c46 c45 h45b 109.5 . . ?
h45a c45 h45b 109.5 . . ?
c46 c45 h45c 109.5 . . ?
h45a c45 h45c 109.5 . . ?
h45b c45 h45c 109.5 . . ?
c47 c46 c45 112.4(5) . . ?
c47 c46 h46a 109.1 . . ?
c45 c46 h46a 109.1 . . ?
c47 c46 h46b 109.1 . . ?
c45 c46 h46b 109.1 . . ?
h46a c46 h46b 107.9 . . ?
c46 c47 c48 109.9(4) . . ?
c46 c47 h47a 109.7 . . ?
c48 c47 h47a 109.7 . . ?
c46 c47 h47b 109.7 . . ?
c48 c47 h47b 109.7 . . ?
h47a c47 h47b 108.2 . . ?
c47 c48 n4 115.9(4) . . ?
c47 c48 h48a 108.3 . . ?
n4 c48 h48a 108.3 . . ?
c47 c48 h48b 108.3 . . ?
n4 c48 h48b 108.3 . . ?
h48a c48 h48b 107.4 . . ?
c50 c49 h49a 109.5 . . ?
c50 c49 h49b 109.5 . . ?
h49a c49 h49b 109.5 . . ?
c50 c49 h49c 109.5 . . ?
h49a c49 h49c 109.5 . . ?
h49b c49 h49c 109.5 . . ?
c49 c50 c51 109.1(9) . . ?
c49 c50 h50a 109.8 . . ?
c51 c50 h50a 109.8 . . ?
c49 c50 h50b 109.9 . . ?
c51 c50 h50b 109.9 . . ?
h50a c50 h50b 108.3 . . ?
c52 c51 c50 110.7(6) . . ?
c52 c51 h51a 109.5 . . ?
c50 c51 h51a 109.5 . . ?
c52 c51 h51b 109.5 . . ?
c50 c51 h51b 109.5 . . ?
h51a c51 h51b 108.1 . . ?
c51 c52 n4 115.8(5) . . ?
c51 c52 h52a 108.3 . . ?
n4 c52 h52a 108.3 . . ?
c51 c52 h52b 108.3 . . ?
n4 c52 h52b 108.3 . . ?
h52a c52 h52b 107.4 . . ?
c54 c53 h53a 109.5 . . ?
c54 c53 h53b 109.5 . . ?
h53a c53 h53b 109.5 . . ?
c54 c53 h53c 109.5 . . ?
h53a c53 h53c 109.5 . . ?
h53b c53 h53c 109.5 . . ?
c53 c54 c55 108.5(9) . . ?
c53 c54 h54a 110.0 . . ?
c55 c54 h54a 110.0 . . ?
c53 c54 h54b 110.0 . . ?
c55 c54 h54b 110.0 . . ?
h54a c54 h54b 108.4 . . ?
c54 c55 c56 112.6(6) . . ?
c54 c55 h55a 109.1 . . ?
c56 c55 h55a 109.1 . . ?
c54 c55 h55b 109.1 . . ?
c56 c55 h55b 109.1 . . ?
h55a c55 h55b 107.8 . . ?
c55 c56 n4 116.1(5) . . ?
c55 c56 h56a 108.3 . . ?
n4 c56 h56a 108.3 . . ?
c55 c56 h56b 108.3 . . ?
n4 c56 h56b 108.3 . . ?
h56a c56 h56b 107.4 . . ?
c7 n1 c8 115.6(4) . . ?
c7 n1 co1 129.8(4) . . ?
c8 n1 co1 112.2(3) . . ?
c10 n2 c9 115.0(5) . . ?
c10 n2 co1 130.6(4) . . ?
c9 n2 co1 114.3(4) . . ?
c28 n3 c36 114.4(8) . . ?
c28 n3 c32 108.8(5) . . ?
c36 n3 c32 111.5(6) . . ?
c28 n3 c40 109.9(5) . . ?
c36 n3 c40 104.5(7) . . ?
c32 n3 c40 107.6(5) . . ?
c44 n4 c48 111.9(4) . . ?
c44 n4 c56 111.8(5) . . ?
c48 n4 c56 105.9(4) . . ?
c44 n4 c52 105.9(4) . . ?
c48 n4 c52 110.7(4) . . ?
c56 n4 c52 110.7(4) . . ?
c1 o1 co1 126.5(3) . . ?
c16 o2 co1 126.1(3) . . ?
c17 co1 o2 94.7(2) . . ?
c17 co1 n1 94.2(2) . . ?
o2 co1 n1 171.04(19) . . ?
c17 co1 n2 98.3(2) . . ?
o2 co1 n2 93.81(18) . . ?
n1 co1 n2 85.90(19) . . ?
c17 co1 o1 98.3(2) . . ?
o2 co1 o1 84.18(17) . . ?
n1 co1 o1 93.54(18) . . ?
n2 co1 o1 163.46(19) . . ?
c34 c33a h33a 109.5 . . ?
c34 c33a h33b 109.5 . . ?
h33a c33a h33b 109.5 . . ?
c34 c33a h33c 109.5 . . ?
h33a c33a h33c 109.5 . . ?
h33b c33a h33c 109.5 . . ?
c36 c35a c34 113.2(9) . . ?
c36 c35a h35a 108.9 . . ?
c34 c35a h35a 108.9 . . ?
c36 c35a h35b 108.9 . . ?
c34 c35a h35b 108.9 . . ?
h35a c35a h35b 107.8 . . ?
c36 c35b c34 128.2(16) . . ?
c36 c35b h35c 105.2 . . ?
c34 c35b h35c 105.2 . . ?
c36 c35b h35d 105.2 . . ?
c34 c35b h35d 105.2 . . ?
h35c c35b h35d 106.0 . . ?
c34 c33b h33d 109.5 . . ?
c34 c33b h33e 109.5 . . ?
h33d c33b h33e 109.5 . . ?
c34 c33b h33f 109.5 . . ?
h33d c33b h33f 109.5 . . ?
h33e c33b h33f 109.5 . . ?

_refine_diff_density_max         2.003
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 980875'
