# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cb290512
_database_code_depnum_ccdc_archive 'CCDC 1434720'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H36 N6'
_chemical_formula_weight         540.70

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   15.7566(9)
_cell_length_b                   15.9366(8)
_cell_length_c                   11.6429(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.076(5)
_cell_angle_gamma                90.00
_cell_volume                     2919.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    3700
_cell_measurement_theta_min      2.8818
_cell_measurement_theta_max      28.5969

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14701
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5315
_reflns_number_gt                3740
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0620P)²+0.7541P] 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         5315
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.28772(13) 0.14296(12) 0.38284(17) 0.0336(5) Uani 1 1 d . . .
C2 C 0.29933(14) 0.15851(13) 0.26743(17) 0.0397(5) Uani 1 1 d . . .
H2A H 0.3420 0.1298 0.2283 0.048 Uiso 1 1 calc R . .
C3 C 0.24727(14) 0.21677(13) 0.21069(18) 0.0418(5) Uani 1 1 d . . .
H3A H 0.2547 0.2297 0.1322 0.050 Uiso 1 1 calc R . .
C4 C 0.18495(13) 0.25567(13) 0.26871(17) 0.0371(5) Uani 1 1 d . . .
H4A H 0.1487 0.2961 0.2314 0.045 Uiso 1 1 calc R . .
C5 C 0.17575(12) 0.23482(11) 0.38334(16) 0.0320(5) Uani 1 1 d . . .
C6 C 0.10361(12) 0.26591(12) 0.44720(16) 0.0328(5) Uani 1 1 d . . .
C7 C 0.06852(14) 0.34490(12) 0.42918(18) 0.0398(5) Uani 1 1 d . . .
H7A H 0.0928 0.3837 0.3783 0.048 Uiso 1 1 calc R . .
C8 C -0.00267(14) 0.36565(13) 0.48725(19) 0.0448(6) Uani 1 1 d . . .
H8A H -0.0279 0.4195 0.4768 0.054 Uiso 1 1 calc R . .
C9 C -0.03692(14) 0.30913(13) 0.55949(18) 0.0412(5) Uani 1 1 d . . .
H9A H -0.0863 0.3229 0.5988 0.049 Uiso 1 1 calc R . .
C10 C 0.00195(13) 0.23005(12) 0.57499(16) 0.0336(5) Uani 1 1 d . . .
C11 C -0.03386(13) 0.16684(13) 0.64795(17) 0.0362(5) Uani 1 1 d . . .
C12 C -0.00876(13) 0.08184(12) 0.65679(16) 0.0337(5) Uani 1 1 d . . .
C13 C -0.05788(14) 0.02135(14) 0.71375(18) 0.0417(5) Uani 1 1 d . . .
H13A H -0.1078 0.0384 0.7496 0.050 Uiso 1 1 calc R . .
C14 C -0.03403(14) -0.06054(14) 0.71734(18) 0.0437(6) Uani 1 1 d . . .
H14A H -0.0684 -0.1003 0.7541 0.052 Uiso 1 1 calc R . .
C15 C 0.04022(14) -0.08720(13) 0.66792(17) 0.0403(5) Uani 1 1 d . . .
H15A H 0.0569 -0.1445 0.6723 0.048 Uiso 1 1 calc R . .
C16 C 0.08844(13) -0.03021(11) 0.61342(17) 0.0333(5) Uani 1 1 d . . .
C17 C 0.16787(13) -0.05069(12) 0.55904(16) 0.0341(5) Uani 1 1 d . . .
C18 C 0.19280(14) -0.13385(12) 0.54198(18) 0.0414(5) Uani 1 1 d . . .
H18A H 0.1598 -0.1793 0.5678 0.050 Uiso 1 1 calc R . .
C19 C 0.26593(15) -0.14776(13) 0.4872(2) 0.0483(6) Uani 1 1 d . . .
H19A H 0.2836 -0.2036 0.4726 0.058 Uiso 1 1 calc R . .
C20 C 0.31419(14) -0.08111(13) 0.4531(2) 0.0451(6) Uani 1 1 d . . .
H20A H 0.3651 -0.0900 0.4146 0.054 Uiso 1 1 calc R . .
C21 C 0.28646(13) -0.00043(12) 0.47665(17) 0.0353(5) Uani 1 1 d . . .
C22 C 0.34026(13) 0.07801(12) 0.45307(17) 0.0360(5) Uani 1 1 d . . .
C23 C -0.10378(15) 0.19064(14) 0.71105(19) 0.0422(5) Uani 1 1 d . . .
C24 C 0.41438(15) 0.05318(13) 0.38844(19) 0.0414(5) Uani 1 1 d . . .
C25 C 0.37341(13) 0.11346(12) 0.57114(17) 0.0362(5) Uani 1 1 d . . .
H25A H 0.3241 0.1307 0.6148 0.043 Uiso 1 1 calc R . .
H25B H 0.4033 0.0681 0.6151 0.043 Uiso 1 1 calc R . .
C26 C 0.43329(14) 0.18776(14) 0.56352(18) 0.0429(5) Uani 1 1 d . . .
H26A H 0.4001 0.2381 0.5394 0.051 Uiso 1 1 calc R . .
H26B H 0.4744 0.1762 0.5041 0.051 Uiso 1 1 calc R . .
C27 C 0.48174(14) 0.20571(14) 0.67738(19) 0.0441(6) Uani 1 1 d . . .
H27A H 0.4405 0.2193 0.7359 0.053 Uiso 1 1 calc R . .
H27B H 0.5127 0.1544 0.7030 0.053 Uiso 1 1 calc R . .
C28 C 0.54425(15) 0.27673(15) 0.6711(2) 0.0552(6) Uani 1 1 d . . .
H28A H 0.5125 0.3298 0.6586 0.066 Uiso 1 1 calc R . .
H28B H 0.5791 0.2678 0.6040 0.066 Uiso 1 1 calc R . .
C29 C 0.60271(17) 0.28556(18) 0.7778(2) 0.0697(8) Uani 1 1 d . . .
H29C H 0.6368 0.3367 0.7721 0.084 Uiso 1 1 calc R . .
H29B H 0.6404 0.2367 0.7847 0.084 Uiso 1 1 calc R . .
H29A H 0.5688 0.2890 0.8458 0.084 Uiso 1 1 calc R . .
C31A C 0.3756(2) 0.0209(3) 1.0168(4) 0.1146(14) Uani 0.70 1 d P A 1
H31A H 0.4011 0.0603 1.0747 0.138 Uiso 0.70 1 calc PR A 1
H31B H 0.4226 -0.0099 0.9826 0.138 Uiso 0.70 1 calc PR A 1
C32A C 0.3200(3) -0.0411(2) 1.0765(3) 0.0985(11) Uani 0.70 1 d P A 1
H32A H 0.3565 -0.0775 1.1273 0.118 Uiso 0.70 1 calc PR A 1
H32B H 0.2815 -0.0099 1.1255 0.118 Uiso 0.70 1 calc PR A 1
C33A C 0.2681(3) -0.0949(3) 0.9947(4) 0.0724(13) Uani 0.70 1 d P A 1
H33A H 0.3056 -0.1366 0.9599 0.087 Uiso 0.70 1 calc PR A 1
H33B H 0.2255 -0.1259 1.0376 0.087 Uiso 0.70 1 calc PR A 1
C34A C 0.2248(2) -0.0459(2) 0.9039(3) 0.1050(13) Uani 0.70 1 d P A 1
H34A H 0.1771 -0.0154 0.9371 0.126 Uiso 0.70 1 calc PR A 1
H34B H 0.2000 -0.0850 0.8452 0.126 Uiso 0.70 1 calc PR A 1
C35A C 0.2787(2) 0.0163(2) 0.8452(3) 0.0958(11) Uani 0.70 1 d P A 1
H35A H 0.3176 -0.0143 0.7959 0.115 Uiso 0.70 1 calc PR A 1
H35B H 0.2416 0.0523 0.7947 0.115 Uiso 0.70 1 calc PR A 1
C36A C 0.3290(4) 0.0697(3) 0.9253(6) 0.0982(16) Uani 0.70 1 d P A 1
H36A H 0.2909 0.1102 0.9612 0.118 Uiso 0.70 1 calc PR A 1
H36B H 0.3703 0.1021 0.8819 0.118 Uiso 0.70 1 calc PR A 1
C31B C 0.3756(2) 0.0209(3) 1.0168(4) 0.1146(14) Uani 0.30 1 d P B 2
H31C H 0.3596 0.0782 1.0404 0.138 Uiso 0.30 1 calc PR B 2
H31D H 0.4353 0.0116 1.0451 0.138 Uiso 0.30 1 calc PR B 2
C32B C 0.3200(3) -0.0411(2) 1.0765(3) 0.0985(11) Uani 0.30 1 d P B 2
H32C H 0.3447 -0.0980 1.0703 0.118 Uiso 0.30 1 calc PR B 2
H32D H 0.3199 -0.0266 1.1592 0.118 Uiso 0.30 1 calc PR B 2
C33B C 0.2306(7) -0.0425(9) 1.0274(9) 0.082(3) Uani 0.30 1 d P B 2
H33C H 0.2011 -0.0919 1.0581 0.099 Uiso 0.30 1 calc PR B 2
H33D H 0.2009 0.0084 1.0529 0.099 Uiso 0.30 1 calc PR B 2
C34B C 0.2248(2) -0.0459(2) 0.9039(3) 0.1050(13) Uani 0.30 1 d P B 2
H34C H 0.1647 -0.0368 0.8772 0.126 Uiso 0.30 1 calc PR B 2
H34D H 0.2409 -0.1029 0.8796 0.126 Uiso 0.30 1 calc PR B 2
C35B C 0.2787(2) 0.0163(2) 0.8452(3) 0.0958(11) Uani 0.30 1 d P B 2
H35C H 0.2538 0.0729 0.8531 0.115 Uiso 0.30 1 calc PR B 2
H35D H 0.2778 0.0027 0.7622 0.115 Uiso 0.30 1 calc PR B 2
C36B C 0.3723(6) 0.0181(7) 0.8938(8) 0.066(3) Uani 0.30 1 d P B 2
H36C H 0.4024 -0.0325 0.8681 0.080 Uiso 0.30 1 calc PR B 2
H36D H 0.4014 0.0680 0.8638 0.080 Uiso 0.30 1 calc PR B 2
N1 N 0.22820(10) 0.18093(9) 0.44058(13) 0.0325(4) Uani 1 1 d . . .
N2 N 0.07157(10) 0.20967(9) 0.51948(13) 0.0324(4) Uani 1 1 d . . .
N3 N 0.06256(10) 0.05228(10) 0.60892(13) 0.0328(4) Uani 1 1 d . . .
H3 H 0.0940 0.0883 0.5728 0.039 Uiso 1 1 calc R . .
N4 N 0.21440(11) 0.01455(9) 0.52745(13) 0.0334(4) Uani 1 1 d . . .
N5 N -0.16003(14) 0.21202(13) 0.76303(18) 0.0576(6) Uani 1 1 d . . .
N6 N 0.47249(14) 0.03498(13) 0.33942(18) 0.0565(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.329(2) . ?
C1 C2 1.388(3) . ?
C1 C22 1.534(3) . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.370(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4A 0.9500 . ?
C5 N1 1.344(2) . ?
C5 C6 1.477(3) . ?
C6 N2 1.346(2) . ?
C6 C7 1.386(3) . ?
C7 C8 1.381(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.363(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.409(3) . ?
C9 H9A 0.9500 . ?
C10 N2 1.343(3) . ?
C10 C11 1.451(3) . ?
C11 C23 1.409(3) . ?
C11 C12 1.413(3) . ?
C12 N3 1.365(2) . ?
C12 C13 1.422(3) . ?
C13 C14 1.358(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(3) . ?
C15 H15A 0.9500 . ?
C16 N3 1.377(2) . ?
C16 C17 1.469(3) . ?
C17 N4 1.335(2) . ?
C17 C18 1.400(3) . ?
C18 C19 1.364(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9500 . ?
C21 N4 1.330(3) . ?
C21 C22 1.543(3) . ?
C22 C24 1.477(3) . ?
C22 C25 1.551(3) . ?
C23 N5 1.151(3) . ?
C24 N6 1.142(3) . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.505(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.513(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29C 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29A 0.9800 . ?
C31A C36A 1.481(6) . ?
C31A C32A 1.515(5) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.492(5) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.456(5) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.494(4) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.464(6) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
N3 H3 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.81(18) . . ?
N1 C1 C22 114.40(17) . . ?
C2 C1 C22 122.76(19) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 118.66(19) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
N1 C5 C4 122.39(19) . . ?
N1 C5 C6 115.74(17) . . ?
C4 C5 C6 121.72(18) . . ?
N2 C6 C7 122.64(19) . . ?
N2 C6 C5 114.58(16) . . ?
C7 C6 C5 122.68(19) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 H7A 120.9 . . ?
C6 C7 H7A 120.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.4 . . ?
N2 C10 C9 121.04(19) . . ?
N2 C10 C11 117.86(17) . . ?
C9 C10 C11 121.1(2) . . ?
C23 C11 C12 116.34(19) . . ?
C23 C11 C10 117.25(19) . . ?
C12 C11 C10 126.29(19) . . ?
N3 C12 C11 122.30(18) . . ?
N3 C12 C13 115.92(18) . . ?
C11 C12 C13 121.76(19) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C15 C16 N3 118.87(19) . . ?
C15 C16 C17 124.18(18) . . ?
N3 C16 C17 116.95(17) . . ?
N4 C17 C18 122.4(2) . . ?
N4 C17 C16 116.03(17) . . ?
C18 C17 C16 121.57(19) . . ?
C19 C18 C17 118.1(2) . . ?
C19 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 118.2(2) . . ?
C19 C20 H20A 120.9 . . ?
C21 C20 H20A 120.9 . . ?
N4 C21 C20 122.59(19) . . ?
N4 C21 C22 115.09(17) . . ?
C20 C21 C22 122.20(19) . . ?
C24 C22 C1 109.16(17) . . ?
C24 C22 C21 109.30(17) . . ?
C1 C22 C21 110.83(16) . . ?
C24 C22 C25 108.14(16) . . ?
C1 C22 C25 111.91(16) . . ?
C21 C22 C25 107.43(16) . . ?
N5 C23 C11 178.3(2) . . ?
N6 C24 C22 178.9(2) . . ?
C26 C25 C22 114.38(17) . . ?
C26 C25 H25A 108.7 . . ?
C22 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C22 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 112.33(17) . . ?
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 113.50(19) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 113.7(2) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29C 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29C C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29C C29 H29A 109.5 . . ?
H29B C29 H29A 109.5 . . ?
C36A C31A C32A 113.3(3) . . ?
C36A C31A H31A 108.9 . . ?
C32A C31A H31A 108.9 . . ?
C36A C31A H31B 108.9 . . ?
C32A C31A H31B 108.9 . . ?
H31A C31A H31B 107.7 . . ?
C33A C32A C31A 113.1(3) . . ?
C33A C32A H32A 109.0 . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A H32B 109.0 . . ?
C31A C32A H32B 109.0 . . ?
H32A C32A H32B 107.8 . . ?
C34A C33A C32A 112.0(3) . . ?
C34A C33A H33A 109.2 . . ?
C32A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C32A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A C35A 115.6(3) . . ?
C33A C34A H34A 108.4 . . ?
C35A C34A H34A 108.4 . . ?
C33A C34A H34B 108.4 . . ?
C35A C34A H34B 108.4 . . ?
H34A C34A H34B 107.4 . . ?
C36A C35A C34A 113.4(3) . . ?
C36A C35A H35A 108.9 . . ?
C34A C35A H35A 108.9 . . ?
C36A C35A H35B 108.9 . . ?
C34A C35A H35B 108.9 . . ?
H35A C35A H35B 107.7 . . ?
C35A C36A C31A 112.6(4) . . ?
C35A C36A H36A 109.1 . . ?
C31A C36A H36A 109.1 . . ?
C35A C36A H36B 109.1 . . ?
C31A C36A H36B 109.1 . . ?
H36A C36A H36B 107.8 . . ?
H33C C33B H33D 107.8 . . ?
H36C C36B H36D 108.1 . . ?
C1 N1 C5 118.17(17) . . ?
C10 N2 C6 118.91(17) . . ?
C12 N3 C16 124.25(17) . . ?
C12 N3 H3 117.9 . . ?
C16 N3 H3 117.9 . . ?
C21 N4 C17 118.51(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.8(3) . . . . ?
C22 C1 C2 C3 178.33(18) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 N1 3.2(3) . . . . ?
C3 C4 C5 C6 -172.20(18) . . . . ?
N1 C5 C6 N2 -34.5(2) . . . . ?
C4 C5 C6 N2 141.15(18) . . . . ?
N1 C5 C6 C7 149.11(18) . . . . ?
C4 C5 C6 C7 -35.2(3) . . . . ?
N2 C6 C7 C8 -0.7(3) . . . . ?
C5 C6 C7 C8 175.38(18) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C8 C9 C10 N2 -0.3(3) . . . . ?
C8 C9 C10 C11 -177.89(19) . . . . ?
N2 C10 C11 C23 176.27(16) . . . . ?
C9 C10 C11 C23 -6.1(3) . . . . ?
N2 C10 C11 C12 -7.9(3) . . . . ?
C9 C10 C11 C12 169.79(19) . . . . ?
C23 C11 C12 N3 -173.77(17) . . . . ?
C10 C11 C12 N3 10.3(3) . . . . ?
C23 C11 C12 C13 8.0(3) . . . . ?
C10 C11 C12 C13 -167.92(18) . . . . ?
N3 C12 C13 C14 -0.8(3) . . . . ?
C11 C12 C13 C14 177.53(19) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 N3 0.2(3) . . . . ?
C14 C15 C16 C17 179.57(18) . . . . ?
C15 C16 C17 N4 -168.71(18) . . . . ?
N3 C16 C17 N4 10.7(2) . . . . ?
C15 C16 C17 C18 11.2(3) . . . . ?
N3 C16 C17 C18 -169.41(17) . . . . ?
N4 C17 C18 C19 -2.4(3) . . . . ?
C16 C17 C18 C19 177.74(18) . . . . ?
C17 C18 C19 C20 1.7(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 N4 -2.0(3) . . . . ?
C19 C20 C21 C22 173.76(19) . . . . ?
N1 C1 C22 C24 -168.58(16) . . . . ?
C2 C1 C22 C24 13.7(3) . . . . ?
N1 C1 C22 C21 71.0(2) . . . . ?
C2 C1 C22 C21 -106.8(2) . . . . ?
N1 C1 C22 C25 -48.9(2) . . . . ?
C2 C1 C22 C25 133.3(2) . . . . ?
N4 C21 C22 C24 -175.47(16) . . . . ?
C20 C21 C22 C24 8.5(3) . . . . ?
N4 C21 C22 C1 -55.1(2) . . . . ?
C20 C21 C22 C1 128.9(2) . . . . ?
N4 C21 C22 C25 67.4(2) . . . . ?
C20 C21 C22 C25 -108.6(2) . . . . ?
C12 C11 C23 N5 147(8) . . . . ?
C10 C11 C23 N5 -37(9) . . . . ?
C1 C22 C24 N6 93(13) . . . . ?
C21 C22 C24 N6 -145(13) . . . . ?
C25 C22 C24 N6 -29(13) . . . . ?
C24 C22 C25 C26 57.9(2) . . . . ?
C1 C22 C25 C26 -62.4(2) . . . . ?
C21 C22 C25 C26 175.77(17) . . . . ?
C22 C25 C26 C27 -164.99(17) . . . . ?
C25 C26 C27 C28 177.58(19) . . . . ?
C26 C27 C28 C29 -170.4(2) . . . . ?
C36A C31A C32A C33A 49.7(6) . . . . ?
C31A C32A C33A C34A -48.0(6) . . . . ?
C32A C33A C34A C35A 48.3(6) . . . . ?
C33A C34A C35A C36A -49.4(6) . . . . ?
C34A C35A C36A C31A 49.0(6) . . . . ?
C32A C31A C36A C35A -49.9(6) . . . . ?
C2 C1 N1 C5 1.9(3) . . . . ?
C22 C1 N1 C5 -175.82(16) . . . . ?
C4 C5 N1 C1 -3.9(3) . . . . ?
C6 C5 N1 C1 171.70(16) . . . . ?
C9 C10 N2 C6 -0.7(3) . . . . ?
C11 C10 N2 C6 176.96(16) . . . . ?
C7 C6 N2 C10 1.2(3) . . . . ?
C5 C6 N2 C10 -175.16(15) . . . . ?
C11 C12 N3 C16 -178.63(18) . . . . ?
C13 C12 N3 C16 -0.3(3) . . . . ?
C15 C16 N3 C12 0.6(3) . . . . ?
C17 C16 N3 C12 -178.85(16) . . . . ?
C20 C21 N4 C17 1.3(3) . . . . ?
C22 C21 N4 C17 -174.65(16) . . . . ?
C18 C17 N4 C21 0.9(3) . . . . ?
C16 C17 N4 C21 -179.26(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.041
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ej160315o
_database_code_depnum_ccdc_archive 'CCDC 1434721'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H30 N6'
_chemical_formula_weight         498.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.2048(3)
_cell_length_b                   14.7409(5)
_cell_length_c                   22.1721(9)
_cell_angle_alpha                85.744(3)
_cell_angle_beta                 87.213(3)
_cell_angle_gamma                89.981(3)
_cell_volume                     2671.06(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    17687
_cell_measurement_theta_min      3.468
_cell_measurement_theta_max      76.683

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Agilent SuperNova dual radiation CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36749
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         76.57
_reflns_number_total             11019
_reflns_number_gt                9451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0674P)²+6.0090P] 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         11019
_refine_ls_number_parameters     689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2328
_refine_ls_wR_factor_gt          0.2287
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1550(4) 0.5531(2) 0.36973(14) 0.0314(6) Uani 1 1 d . . .
C2 C 0.1007(4) 0.6052(2) 0.41621(16) 0.0425(8) Uani 1 1 d . . .
H2 H 0.1199 0.5874 0.4573 0.051 Uiso 1 1 calc R . .
C3 C 0.0168(5) 0.6847(3) 0.40015(18) 0.0514(9) Uani 1 1 d . . .
H3 H -0.0251 0.7214 0.4307 0.062 Uiso 1 1 calc R . .
C4 C -0.0059(4) 0.7103(2) 0.34037(18) 0.0444(8) Uani 1 1 d . . .
H4 H -0.0614 0.7650 0.3291 0.053 Uiso 1 1 calc R . .
C5 C 0.0542(4) 0.6544(2) 0.29669(15) 0.0333(7) Uani 1 1 d . . .
C6 C 0.0445(4) 0.6779(2) 0.23035(15) 0.0331(7) Uani 1 1 d . . .
C7 C -0.0257(4) 0.7575(2) 0.20629(18) 0.0440(8) Uani 1 1 d . . .
H7 H -0.0793 0.7983 0.2319 0.053 Uiso 1 1 calc R . .
C8 C -0.0155(5) 0.7757(2) 0.1445(2) 0.0517(10) Uani 1 1 d . . .
H H -0.0649 0.8289 0.1269 0.062 Uiso 1 1 calc R . .
C9 C 0.0663(4) 0.7168(2) 0.10793(18) 0.0432(8) Uani 1 1 d . . .
H9 H 0.0790 0.7303 0.0654 0.052 Uiso 1 1 calc R . .
C10 C 0.1296(4) 0.6372(2) 0.13537(15) 0.0329(6) Uani 1 1 d . . .
C11 C 0.2227(4) 0.5656(2) 0.09992(14) 0.0318(6) Uani 1 1 d . . .
C12 C 0.4052(4) 0.5621(2) 0.11748(14) 0.0307(6) Uani 1 1 d . . .
C13 C 0.5333(4) 0.5857(2) 0.07792(16) 0.0414(8) Uani 1 1 d . . .
H13 H 0.5169 0.6066 0.0371 0.050 Uiso 1 1 calc R . .
C14 C 0.6898(4) 0.5778(3) 0.10002(17) 0.0466(9) Uani 1 1 d . . .
H14 H 0.7831 0.5906 0.0737 0.056 Uiso 1 1 calc R . .
C15 C 0.7076(4) 0.5514(3) 0.15973(16) 0.0406(8) Uani 1 1 d . . .
H15 H 0.8131 0.5481 0.1756 0.049 Uiso 1 1 calc R . .
C16 C 0.5710(4) 0.5295(2) 0.19684(14) 0.0300(6) Uani 1 1 d . . .
C17 C 0.5770(3) 0.5059(2) 0.26313(14) 0.0296(6) Uani 1 1 d . . .
C18 C 0.7207(4) 0.5090(2) 0.29401(16) 0.0376(7) Uani 1 1 d . . .
H18 H 0.8230 0.5194 0.2727 0.045 Uiso 1 1 calc R . .
C19 C 0.7106(4) 0.4966(3) 0.35611(17) 0.0425(8) Uani 1 1 d . . .
H19 H 0.8066 0.4985 0.3783 0.051 Uiso 1 1 calc R . .
C20 C 0.5606(4) 0.4814(2) 0.38633(15) 0.0366(7) Uani 1 1 d . . .
H20 H 0.5512 0.4745 0.4293 0.044 Uiso 1 1 calc R . .
C21 C 0.4250(3) 0.47651(19) 0.35225(14) 0.0288(6) Uani 1 1 d . . .
C22 C 0.2499(4) 0.4631(2) 0.37999(13) 0.0304(6) Uani 1 1 d . . .
C23 C 0.2161(4) 0.5900(2) 0.03442(16) 0.0422(8) Uani 1 1 d . . .
C24 C 0.2562(4) 0.4372(2) 0.44555(15) 0.0395(7) Uani 1 1 d . . .
C25 C 0.1604(4) 0.3869(2) 0.34931(14) 0.0327(6) Uani 1 1 d . . .
H25A H 0.0450 0.3846 0.3646 0.039 Uiso 1 1 calc R . .
H25B H 0.1618 0.4030 0.3051 0.039 Uiso 1 1 calc R . .
C26 C 0.2346(5) 0.2929(2) 0.36031(17) 0.0438(8) Uani 1 1 d . . .
H26A H 0.2325 0.2762 0.4044 0.053 Uiso 1 1 calc R . .
H26B H 0.3500 0.2947 0.3450 0.053 Uiso 1 1 calc R . .
C27 C 0.1432(6) 0.2206(3) 0.32925(19) 0.0563(10) Uani 1 1 d . . .
H27A H 0.1850 0.1598 0.3429 0.068 Uiso 1 1 calc R . .
H27B H 0.0261 0.2227 0.3421 0.068 Uiso 1 1 calc R . .
C28 C 0.1595(8) 0.2319(3) 0.2614(2) 0.0773(15) Uani 1 1 d . . .
H28A H 0.0969 0.1842 0.2444 0.116 Uiso 1 1 calc R . .
H28B H 0.2747 0.2273 0.2482 0.116 Uiso 1 1 calc R . .
H28C H 0.1177 0.2917 0.2474 0.116 Uiso 1 1 calc R . .
C29 C 0.1475(4) 0.4692(2) 0.11400(14) 0.0337(7) Uani 1 1 d . . .
H29A H 0.1538 0.4516 0.1578 0.040 Uiso 1 1 calc R . .
H29B H 0.0308 0.4710 0.1045 0.040 Uiso 1 1 calc R . .
C30 C 0.2340(4) 0.3974(2) 0.07792(16) 0.0417(8) Uani 1 1 d . . .
H30A H 0.2323 0.4173 0.0343 0.050 Uiso 1 1 calc R . .
H30B H 0.3496 0.3946 0.0888 0.050 Uiso 1 1 calc R . .
C31 C 0.1626(5) 0.3031(3) 0.08737(19) 0.0515(9) Uani 1 1 d . . .
H31A H 0.0454 0.3054 0.0786 0.062 Uiso 1 1 calc R . .
H31B H 0.1711 0.2805 0.1303 0.062 Uiso 1 1 calc R . .
C32 C 0.2500(8) 0.2371(3) 0.0467(2) 0.0773(15) Uani 1 1 d . . .
H32A H 0.2391 0.2584 0.0042 0.116 Uiso 1 1 calc R . .
H32B H 0.2010 0.1765 0.0543 0.116 Uiso 1 1 calc R . .
H32C H 0.3658 0.2342 0.0556 0.116 Uiso 1 1 calc R . .
C41 C -0.0803(3) 0.94336(19) 0.37839(14) 0.0282(6) Uani 1 1 d . . .
C42 C 0.0575(4) 0.9243(2) 0.41032(15) 0.0379(7) Uani 1 1 d . . .
H42 H 0.0494 0.9054 0.4523 0.046 Uiso 1 1 calc R . .
C43 C 0.2073(4) 0.9334(2) 0.37949(17) 0.0408(8) Uani 1 1 d . . .
H43 H 0.3042 0.9212 0.4003 0.049 Uiso 1 1 calc R . .
C44 C 0.2169(4) 0.9602(2) 0.31867(15) 0.0359(7) Uani 1 1 d . . .
H44 H 0.3196 0.9671 0.2971 0.043 Uiso 1 1 calc R . .
C45 C 0.0721(4) 0.97705(19) 0.28957(14) 0.0300(6) Uani 1 1 d . . .
C46 C 0.0660(3) 0.9978(2) 0.22285(14) 0.0300(6) Uani 1 1 d . . .
C47 C 0.2007(4) 0.9922(2) 0.18326(16) 0.0412(8) Uani 1 1 d . . .
H47 H 0.3058 0.9806 0.1983 0.049 Uiso 1 1 calc R . .
C48 C 0.1813(4) 1.0035(3) 0.12207(17) 0.0483(9) Uani 1 1 d . . .
H48 H 0.2732 1.0012 0.0944 0.058 Uiso 1 1 calc R . .
C49 C 0.0267(4) 1.0181(2) 0.10087(16) 0.0419(8) Uani 1 1 d . . .
H49 H 0.0092 1.0234 0.0587 0.050 Uiso 1 1 calc R . .
C50 C -0.1009(4) 1.0248(2) 0.14322(14) 0.0329(6) Uani 1 1 d . . .
C51 C -0.2815(4) 1.0372(2) 0.12660(14) 0.0347(7) Uani 1 1 d . . .
C52 C -0.3714(4) 0.9461(2) 0.14282(16) 0.0363(7) Uani 1 1 d . . .
C53 C -0.4326(4) 0.8925(3) 0.10008(18) 0.0464(9) Uani 1 1 d . . .
H53 H -0.4209 0.9103 0.0580 0.056 Uiso 1 1 calc R . .
C54 C -0.5111(5) 0.8122(3) 0.1207(2) 0.0558(11) Uani 1 1 d . . .
H54 H -0.5573 0.7751 0.0927 0.067 Uiso 1 1 calc R . .
C55 C -0.5225(5) 0.7858(3) 0.1815(2) 0.0512(10) Uani 1 1 d . . .
H55 H -0.5744 0.7303 0.1959 0.061 Uiso 1 1 calc R . .
C56 C -0.4561(4) 0.8426(2) 0.22152(17) 0.0372(7) Uani 1 1 d . . .
C57 C -0.4501(4) 0.8191(2) 0.28796(17) 0.0372(7) Uani 1 1 d . . .
C58 C -0.5082(4) 0.7370(2) 0.3164(2) 0.0479(9) Uani 1 1 d . . .
H58 H -0.5626 0.6943 0.2943 0.057 Uiso 1 1 calc R . .
C59 C -0.4850(5) 0.7195(2) 0.3770(2) 0.0521(10) Uani 1 1 d . . .
H59 H -0.5252 0.6645 0.3975 0.062 Uiso 1 1 calc R . .
C60 C -0.4035(4) 0.7814(2) 0.40856(18) 0.0444(8) Uani 1 1 d . . .
H60 H -0.3836 0.7692 0.4502 0.053 Uiso 1 1 calc R . .
C61 C -0.3517(4) 0.8623(2) 0.37712(15) 0.0335(7) Uani 1 1 d . . .
C62 C -0.2558(4) 0.9366(2) 0.40660(14) 0.0322(6) Uani 1 1 d . . .
C63 C -0.2880(5) 1.0633(3) 0.06131(17) 0.0469(8) Uani 1 1 d . . .
C64 C -0.2516(4) 0.9121(2) 0.47235(16) 0.0401(7) Uani 1 1 d . . .
C65 C -0.3402(4) 1.0307(2) 0.39721(14) 0.0333(6) Uani 1 1 d . . .
H65A H -0.3346 1.0506 0.3535 0.040 Uiso 1 1 calc R . .
H65B H -0.4568 1.0245 0.4106 0.040 Uiso 1 1 calc R . .
C66 C -0.2616(4) 1.1029(2) 0.43200(16) 0.0383(7) Uani 1 1 d . . .
H66A H -0.2718 1.0837 0.4758 0.046 Uiso 1 1 calc R . .
H6B H -0.1438 1.1062 0.4201 0.046 Uiso 1 1 calc R . .
C67 C -0.3340(5) 1.1972(2) 0.42209(17) 0.0474(9) Uani 1 1 d . . .
H67A H -0.4527 1.1943 0.4324 0.057 Uiso 1 1 calc R . .
H67B H -0.3184 1.2186 0.3788 0.057 Uiso 1 1 calc R . .
C68 C -0.2543(6) 1.2650(3) 0.4610(2) 0.0601(11) Uani 1 1 d . . .
H68A H -0.1379 1.2708 0.4491 0.090 Uiso 1 1 calc R . .
H68B H -0.2670 1.2430 0.5037 0.090 Uiso 1 1 calc R . .
H68C H -0.3069 1.3244 0.4549 0.090 Uiso 1 1 calc R . .
C69 C -0.3617(4) 1.1134(2) 0.16224(15) 0.0353(7) Uani 1 1 d . . .
H69A H -0.4783 1.1179 0.1530 0.042 Uiso 1 1 calc R . .
H69B H -0.3560 1.0966 0.2061 0.042 Uiso 1 1 calc R . .
C70 C -0.2814(5) 1.2063(2) 0.14767(17) 0.0463(8) Uani 1 1 d . . .
H70A H -0.1641 1.2016 0.1559 0.056 Uiso 1 1 calc R . .
H70B H -0.2898 1.2241 0.1040 0.056 Uiso 1 1 calc R . .
C71 C -0.3581(6) 1.2801(3) 0.1842(2) 0.0589(11) Uani 1 1 d . . .
H71A H -0.3087 1.3394 0.1696 0.071 Uiso 1 1 calc R . .
H71B H -0.4761 1.2833 0.1769 0.071 Uiso 1 1 calc R . .
C72 C -0.3369(8) 1.2645(3) 0.2511(2) 0.0800(16) Uani 1 1 d . . .
H72A H -0.2205 1.2582 0.2586 0.120 Uiso 1 1 calc R . .
H72B H -0.3947 1.2088 0.2667 0.120 Uiso 1 1 calc R . .
H72C H -0.3816 1.3163 0.2717 0.120 Uiso 1 1 calc R . .
N1 N 0.1296(3) 0.57585(17) 0.31203(12) 0.0311(5) Uani 1 1 d . . .
N2 N 0.1160(3) 0.61784(17) 0.19462(12) 0.0329(6) Uani 1 1 d . . .
N3 N 0.4213(3) 0.53383(17) 0.17493(12) 0.0306(5) Uani 1 1 d . . .
N4 N 0.4333(3) 0.48745(17) 0.29224(11) 0.0298(5) Uani 1 1 d . . .
N5 N 0.2090(5) 0.6075(3) -0.01648(15) 0.0620(10) Uani 1 1 d . . .
N6 N 0.2616(4) 0.4166(3) 0.49595(15) 0.0568(9) Uani 1 1 d . . .
N41 N -0.0726(3) 0.97041(17) 0.31984(11) 0.0297(5) Uani 1 1 d . . .
N42 N -0.0826(3) 1.01632(17) 0.20235(12) 0.0314(5) Uani 1 1 d . . .
N43 N -0.3852(3) 0.92252(18) 0.20168(13) 0.0352(6) Uani 1 1 d . . .
N44 N -0.3773(3) 0.88138(17) 0.31910(13) 0.0339(6) Uani 1 1 d . . .
N45 N -0.2959(5) 1.0857(3) 0.01098(16) 0.0693(11) Uani 1 1 d . . .
N46 N -0.2493(5) 0.8938(2) 0.52336(15) 0.0586(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 N1 1.325(4) . ?
C1 C2 1.387(4) . ?
C1 C22 1.546(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(4) . ?
C5 C6 1.492(5) . ?
C6 N2 1.347(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(5) . ?
C8 H 0.9500 . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.323(4) . ?
C10 C11 1.542(4) . ?
C11 C23 1.474(4) . ?
C11 C29 1.554(4) . ?
C11 C12 1.566(4) . ?
C12 N3 1.323(4) . ?
C12 C13 1.364(4) . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9500 . ?
C16 N3 1.343(4) . ?
C16 C17 1.488(4) . ?
C17 N4 1.334(4) . ?
C17 C18 1.394(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 N4 1.327(4) . ?
C21 C22 1.542(4) . ?
C22 C24 1.479(4) . ?
C22 C25 1.558(4) . ?
C23 N5 1.143(5) . ?
C24 N6 1.139(5) . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.500(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.528(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.505(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 N41 1.328(4) . ?
C41 C42 1.381(4) . ?
C41 C62 1.542(4) . ?
C42 C43 1.378(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(4) . ?
C44 H44 0.9500 . ?
C45 N41 1.335(4) . ?
C45 C46 1.492(4) . ?
C46 N42 1.343(4) . ?
C46 C47 1.384(4) . ?
C47 C48 1.372(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.385(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(5) . ?
C49 H49 0.9500 . ?
C50 N42 1.323(4) . ?
C50 C51 1.552(4) . ?
C51 C63 1.473(5) . ?
C51 C52 1.543(5) . ?
C51 C69 1.549(4) . ?
C52 N43 1.325(4) . ?
C52 C53 1.390(5) . ?
C53 C54 1.384(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(5) . ?
C55 H55 0.9500 . ?
C56 N43 1.349(4) . ?
C56 C57 1.491(5) . ?
C57 N44 1.346(4) . ?
C57 C58 1.394(5) . ?
C58 C59 1.373(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(5) . ?
C60 H60 0.9500 . ?
C61 N44 1.323(4) . ?
C61 C62 1.550(5) . ?
C62 C64 1.478(4) . ?
C62 C65 1.556(4) . ?
C63 N45 1.145(5) . ?
C64 N46 1.144(5) . ?
C65 C66 1.521(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.516(5) . ?
C66 H66A 0.9900 . ?
C66 H6B 0.9900 . ?
C67 C68 1.534(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.525(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.521(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.503(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
N1 C1 C2 122.9(3) . . ?
N1 C1 C22 113.5(2) . . ?
C2 C1 C22 123.6(3) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.5(3) . . ?
C4 C5 C6 123.1(3) . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 115.0(3) . . ?
C7 C6 C5 123.3(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H 119.9 . . ?
C9 C8 H 119.9 . . ?
C8 C9 C10 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 122.1(3) . . ?
N2 C10 C11 114.6(3) . . ?
C9 C10 C11 123.3(3) . . ?
C23 C11 C10 109.6(3) . . ?
C23 C11 C29 108.5(3) . . ?
C10 C11 C29 111.5(2) . . ?
C23 C11 C12 109.1(3) . . ?
C10 C11 C12 109.9(2) . . ?
C29 C11 C12 108.2(2) . . ?
N3 C12 C13 123.8(3) . . ?
N3 C12 C11 112.5(3) . . ?
C13 C12 C11 123.7(3) . . ?
C12 C13 C14 117.1(3) . . ?
C12 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N3 C16 C15 120.8(3) . . ?
N3 C16 C17 115.7(3) . . ?
C15 C16 C17 123.5(3) . . ?
N4 C17 C18 121.6(3) . . ?
N4 C17 C16 115.6(3) . . ?
C18 C17 C16 122.7(3) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N4 C21 C20 122.6(3) . . ?
N4 C21 C22 113.8(2) . . ?
C20 C21 C22 123.5(3) . . ?
C24 C22 C21 109.4(3) . . ?
C24 C22 C1 110.1(3) . . ?
C21 C22 C1 108.9(2) . . ?
C24 C22 C25 109.0(3) . . ?
C21 C22 C25 110.5(2) . . ?
C1 C22 C25 108.9(2) . . ?
N5 C23 C11 178.7(4) . . ?
N6 C24 C22 179.5(4) . . ?
C26 C25 C22 114.0(3) . . ?
C26 C25 H25A 108.7 . . ?
C22 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C22 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 112.2(3) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 113.6(4) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C11 112.6(3) . . ?
C30 C29 H29A 109.1 . . ?
C11 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C11 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 115.3(3) . . ?
C31 C30 H30A 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 111.8(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N41 C41 C42 122.4(3) . . ?
N41 C41 C62 113.7(2) . . ?
C42 C41 C62 124.0(3) . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 H42 121.0 . . ?
C41 C42 H42 121.0 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 118.2(3) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
N41 C45 C44 121.4(3) . . ?
N41 C45 C46 115.4(3) . . ?
C44 C45 C46 123.1(3) . . ?
N42 C46 C47 121.1(3) . . ?
N42 C46 C45 115.6(3) . . ?
C47 C46 C45 123.2(3) . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 119.5(3) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 117.6(3) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
N42 C50 C49 123.3(3) . . ?
N42 C50 C51 113.0(3) . . ?
C49 C50 C51 123.6(3) . . ?
C63 C51 C52 110.4(3) . . ?
C63 C51 C69 108.7(3) . . ?
C52 C51 C69 110.3(3) . . ?
C63 C51 C50 109.4(3) . . ?
C52 C51 C50 108.1(3) . . ?
C69 C51 C50 110.0(3) . . ?
N43 C52 C53 122.3(3) . . ?
N43 C52 C51 114.0(3) . . ?
C53 C52 C51 123.7(3) . . ?
C54 C53 C52 117.9(4) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C55 C54 C53 120.3(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 118.4(4) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
N43 C56 C55 121.3(4) . . ?
N43 C56 C57 114.9(3) . . ?
C55 C56 C57 123.7(3) . . ?
N44 C57 C58 121.4(3) . . ?
N44 C57 C56 115.2(3) . . ?
C58 C57 C56 123.3(3) . . ?
C59 C58 C57 118.4(3) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
C58 C59 C60 120.4(3) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 117.6(4) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 H60 121.2 . . ?
N44 C61 C60 122.7(3) . . ?
N44 C61 C62 114.3(3) . . ?
C60 C61 C62 122.9(3) . . ?
C64 C62 C41 109.7(3) . . ?
C64 C62 C61 108.9(3) . . ?
C41 C62 C61 109.8(2) . . ?
C64 C62 C65 108.3(3) . . ?
C41 C62 C65 109.1(2) . . ?
C61 C62 C65 110.9(3) . . ?
N45 C63 C51 178.0(4) . . ?
N46 C64 C62 179.4(4) . . ?
C66 C65 C62 112.4(3) . . ?
C66 C65 H65A 109.1 . . ?
C62 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C62 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C67 C66 C65 114.6(3) . . ?
C67 C66 H66A 108.6 . . ?
C65 C66 H66A 108.6 . . ?
C67 C66 H6B 108.6 . . ?
C65 C66 H6B 108.6 . . ?
H66A C66 H6B 107.6 . . ?
C66 C67 C68 111.5(3) . . ?
C66 C67 H67A 109.3 . . ?
C68 C67 H67A 109.3 . . ?
C66 C67 H67B 109.3 . . ?
C68 C67 H67B 109.3 . . ?
H67A C67 H67B 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C51 113.4(3) . . ?
C70 C69 H69A 108.9 . . ?
C51 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C51 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C71 C70 C69 112.9(3) . . ?
C71 C70 H70A 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C71 C70 H70B 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C72 C71 C70 113.4(4) . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C5 119.5(3) . . ?
C10 N2 C6 119.7(3) . . ?
C12 N3 C16 119.1(3) . . ?
C21 N4 C17 119.4(3) . . ?
C41 N41 C45 119.7(3) . . ?
C50 N42 C46 119.0(3) . . ?
C52 N43 C56 119.7(3) . . ?
C61 N44 C57 119.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.3(5) . . . . ?
C22 C1 C2 C3 180.0(3) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 N1 1.5(5) . . . . ?
C3 C4 C5 C6 -176.6(3) . . . . ?
N1 C5 C6 N2 -1.3(4) . . . . ?
C4 C5 C6 N2 176.9(3) . . . . ?
N1 C5 C6 C7 -178.4(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
N2 C6 C7 C8 -2.3(5) . . . . ?
C5 C6 C7 C8 174.6(3) . . . . ?
C6 C7 C8 C9 -1.6(6) . . . . ?
C7 C8 C9 C10 3.3(6) . . . . ?
C8 C9 C10 N2 -1.3(5) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
N2 C10 C11 C23 174.6(3) . . . . ?
C9 C10 C11 C23 -6.4(4) . . . . ?
N2 C10 C11 C29 54.4(3) . . . . ?
C9 C10 C11 C29 -126.5(3) . . . . ?
N2 C10 C11 C12 -65.5(3) . . . . ?
C9 C10 C11 C12 113.5(3) . . . . ?
C23 C11 C12 N3 -175.2(3) . . . . ?
C10 C11 C12 N3 64.6(3) . . . . ?
C29 C11 C12 N3 -57.3(3) . . . . ?
C23 C11 C12 C13 4.9(4) . . . . ?
C10 C11 C12 C13 -115.3(3) . . . . ?
C29 C11 C12 C13 122.8(3) . . . . ?
N3 C12 C13 C14 1.0(5) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C12 C13 C14 C15 -3.0(6) . . . . ?
C13 C14 C15 C16 2.5(6) . . . . ?
C14 C15 C16 N3 0.1(5) . . . . ?
C14 C15 C16 C17 -175.9(3) . . . . ?
N3 C16 C17 N4 3.2(4) . . . . ?
C15 C16 C17 N4 179.4(3) . . . . ?
N3 C16 C17 C18 -172.4(3) . . . . ?
C15 C16 C17 C18 3.8(5) . . . . ?
N4 C17 C18 C19 -3.0(5) . . . . ?
C16 C17 C18 C19 172.3(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C19 C20 C21 N4 -1.3(5) . . . . ?
C19 C20 C21 C22 -177.9(3) . . . . ?
N4 C21 C22 C24 171.1(3) . . . . ?
C20 C21 C22 C24 -12.1(4) . . . . ?
N4 C21 C22 C1 -68.6(3) . . . . ?
C20 C21 C22 C1 108.3(3) . . . . ?
N4 C21 C22 C25 51.0(3) . . . . ?
C20 C21 C22 C25 -132.2(3) . . . . ?
N1 C1 C22 C24 -173.4(3) . . . . ?
C2 C1 C22 C24 6.4(4) . . . . ?
N1 C1 C22 C21 66.7(3) . . . . ?
C2 C1 C22 C21 -113.6(3) . . . . ?
N1 C1 C22 C25 -53.9(3) . . . . ?
C2 C1 C22 C25 125.8(3) . . . . ?
C10 C11 C23 N5 -108(18) . . . . ?
C29 C11 C23 N5 14(18) . . . . ?
C12 C11 C23 N5 132(18) . . . . ?
C21 C22 C24 N6 -64(57) . . . . ?
C1 C22 C24 N6 176(100) . . . . ?
C25 C22 C24 N6 57(57) . . . . ?
C24 C22 C25 C26 -55.4(4) . . . . ?
C21 C22 C25 C26 64.9(3) . . . . ?
C1 C22 C25 C26 -175.5(3) . . . . ?
C22 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 67.3(5) . . . . ?
C23 C11 C29 C30 57.4(3) . . . . ?
C10 C11 C29 C30 178.2(3) . . . . ?
C12 C11 C29 C30 -60.9(3) . . . . ?
C11 C29 C30 C31 -177.5(3) . . . . ?
C29 C30 C31 C32 176.5(4) . . . . ?
N41 C41 C42 C43 -0.4(5) . . . . ?
C62 C41 C42 C43 -179.8(3) . . . . ?
C41 C42 C43 C44 -0.4(5) . . . . ?
C42 C43 C44 C45 -0.4(5) . . . . ?
C43 C44 C45 N41 2.1(5) . . . . ?
C43 C44 C45 C46 -174.0(3) . . . . ?
N41 C45 C46 N42 6.5(4) . . . . ?
C44 C45 C46 N42 -177.2(3) . . . . ?
N41 C45 C46 C47 -168.9(3) . . . . ?
C44 C45 C46 C47 7.4(5) . . . . ?
N42 C46 C47 C48 -1.7(5) . . . . ?
C45 C46 C47 C48 173.5(3) . . . . ?
C46 C47 C48 C49 -1.5(6) . . . . ?
C47 C48 C49 C50 2.9(6) . . . . ?
C48 C49 C50 N42 -1.2(5) . . . . ?
C48 C49 C50 C51 -177.4(3) . . . . ?
N42 C50 C51 C63 169.4(3) . . . . ?
C49 C50 C51 C63 -14.1(4) . . . . ?
N42 C50 C51 C52 -70.4(3) . . . . ?
C49 C50 C51 C52 106.2(4) . . . . ?
N42 C50 C51 C69 50.1(4) . . . . ?
C49 C50 C51 C69 -133.4(3) . . . . ?
C63 C51 C52 N43 -173.6(3) . . . . ?
C69 C51 C52 N43 -53.5(3) . . . . ?
C50 C51 C52 N43 66.9(3) . . . . ?
C63 C51 C52 C53 6.7(4) . . . . ?
C69 C51 C52 C53 126.8(3) . . . . ?
C50 C51 C52 C53 -112.8(3) . . . . ?
N43 C52 C53 C54 0.4(5) . . . . ?
C51 C52 C53 C54 -179.9(3) . . . . ?
C52 C53 C54 C55 -2.1(6) . . . . ?
C53 C54 C55 C56 1.2(6) . . . . ?
C54 C55 C56 N43 1.4(5) . . . . ?
C54 C55 C56 C57 -175.6(3) . . . . ?
N43 C56 C57 N44 1.0(4) . . . . ?
C55 C56 C57 N44 178.3(3) . . . . ?
N43 C56 C57 C58 -176.2(3) . . . . ?
C55 C56 C57 C58 1.1(5) . . . . ?
N44 C57 C58 C59 -2.0(5) . . . . ?
C56 C57 C58 C59 175.0(3) . . . . ?
C57 C58 C59 C60 -1.0(6) . . . . ?
C58 C59 C60 C61 2.0(6) . . . . ?
C59 C60 C61 N44 0.0(5) . . . . ?
C59 C60 C61 C62 -178.6(3) . . . . ?
N41 C41 C62 C64 -176.2(3) . . . . ?
C42 C41 C62 C64 3.2(4) . . . . ?
N41 C41 C62 C61 64.1(3) . . . . ?
C42 C41 C62 C61 -116.5(3) . . . . ?
N41 C41 C62 C65 -57.7(3) . . . . ?
C42 C41 C62 C65 121.7(3) . . . . ?
N44 C61 C62 C64 173.7(3) . . . . ?
C60 C61 C62 C64 -7.6(4) . . . . ?
N44 C61 C62 C41 -66.1(3) . . . . ?
C60 C61 C62 C41 112.6(3) . . . . ?
N44 C61 C62 C65 54.6(3) . . . . ?
C60 C61 C62 C65 -126.7(3) . . . . ?
C52 C51 C63 N45 112(13) . . . . ?
C69 C51 C63 N45 -9(14) . . . . ?
C50 C51 C63 N45 -129(13) . . . . ?
C41 C62 C64 N46 134(46) . . . . ?
C61 C62 C64 N46 -106(46) . . . . ?
C65 C62 C64 N46 15(46) . . . . ?
C64 C62 C65 C66 53.5(4) . . . . ?
C41 C62 C65 C66 -65.9(3) . . . . ?
C61 C62 C65 C66 173.0(3) . . . . ?
C62 C65 C66 C67 177.2(3) . . . . ?
C65 C66 C67 C68 177.2(3) . . . . ?
C63 C51 C69 C70 -57.8(4) . . . . ?
C52 C51 C69 C70 -178.9(3) . . . . ?
C50 C51 C69 C70 62.0(4) . . . . ?
C51 C69 C70 C71 -178.4(3) . . . . ?
C69 C70 C71 C72 64.5(5) . . . . ?
C2 C1 N1 C5 2.9(4) . . . . ?
C22 C1 N1 C5 -177.4(3) . . . . ?
C4 C5 N1 C1 -3.5(5) . . . . ?
C6 C5 N1 C1 174.7(3) . . . . ?
C9 C10 N2 C6 -2.6(5) . . . . ?
C11 C10 N2 C6 176.5(3) . . . . ?
C7 C6 N2 C10 4.4(5) . . . . ?
C5 C6 N2 C10 -172.8(3) . . . . ?
C13 C12 N3 C16 1.5(5) . . . . ?
C11 C12 N3 C16 -178.3(3) . . . . ?
C15 C16 N3 C12 -2.1(4) . . . . ?
C17 C16 N3 C12 174.2(3) . . . . ?
C20 C21 N4 C17 -1.5(4) . . . . ?
C22 C21 N4 C17 175.4(3) . . . . ?
C18 C17 N4 C21 3.7(4) . . . . ?
C16 C17 N4 C21 -171.9(2) . . . . ?
C42 C41 N41 C45 2.2(4) . . . . ?
C62 C41 N41 C45 -178.4(3) . . . . ?
C44 C45 N41 C41 -3.0(4) . . . . ?
C46 C45 N41 C41 173.4(2) . . . . ?
C49 C50 N42 C46 -1.9(5) . . . . ?
C51 C50 N42 C46 174.7(3) . . . . ?
C47 C46 N42 C50 3.4(5) . . . . ?
C45 C46 N42 C50 -172.1(3) . . . . ?
C53 C52 N43 C56 2.2(5) . . . . ?
C51 C52 N43 C56 -177.5(3) . . . . ?
C55 C56 N43 C52 -3.1(5) . . . . ?
C57 C56 N43 C52 174.2(3) . . . . ?
C60 C61 N44 C57 -3.0(5) . . . . ?
C62 C61 N44 C57 175.7(3) . . . . ?
C58 C57 N44 C61 4.0(5) . . . . ?
C56 C57 N44 C61 -173.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        74.33
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ej190514o
_database_code_depnum_ccdc_archive 'CCDC 1434722'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H58 Br2 Co N6 O8'
_chemical_formula_weight         1017.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.2358(3)
_cell_length_b                   9.0180(3)
_cell_length_c                   15.1604(6)
_cell_angle_alpha                81.066(3)
_cell_angle_beta                 86.679(3)
_cell_angle_gamma                82.895(3)
_cell_volume                     1102.90(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.9060
_cell_measurement_theta_max      76.2720

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             525
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Agilent SuperNova dual radiation CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15112
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         76.47
_reflns_number_total             4532
_reflns_number_gt                4316
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0277P)²+0.5401P] 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         4532
_refine_ls_number_parameters     296
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.01861(8) Uani 1 2 d S . .
Br1 Br 0.62505(2) 0.25725(2) 0.411899(12) 0.02700(6) Uani 1 1 d . . .
C1 C 0.6287(2) 0.08896(18) 0.65909(10) 0.0218(3) Uani 1 1 d . . .
C2 C 0.7605(2) 0.1060(2) 0.70857(11) 0.0264(3) Uani 1 1 d . . .
H2 H 0.7457 0.1700 0.7533 0.032 Uiso 1 1 calc R . .
C3 C 0.9129(2) 0.0298(2) 0.69256(12) 0.0272(3) Uani 1 1 d . . .
H3 H 1.0034 0.0412 0.7260 0.033 Uiso 1 1 calc R . .
C4 C 0.9324(2) -0.06316(19) 0.62731(11) 0.0242(3) Uani 1 1 d . . .
H4 H 1.0352 -0.1192 0.6165 0.029 Uiso 1 1 calc R . .
C5 C 0.79848(19) -0.07246(18) 0.57825(10) 0.0204(3) Uani 1 1 d . . .
C6 C 0.80609(19) -0.16300(18) 0.50528(10) 0.0207(3) Uani 1 1 d . . .
C7 C 0.9364(2) -0.2696(2) 0.49027(11) 0.0254(3) Uani 1 1 d . . .
H7 H 1.0277 -0.2878 0.5276 0.030 Uiso 1 1 calc R . .
C8 C 0.9307(2) -0.3492(2) 0.41980(12) 0.0282(4) Uani 1 1 d . . .
H8 H 1.0168 -0.4254 0.4090 0.034 Uiso 1 1 calc R . .
C9 C 0.7981(2) -0.3166(2) 0.36518(12) 0.0277(3) Uani 1 1 d . . .
H9 H 0.7928 -0.3702 0.3164 0.033 Uiso 1 1 calc R . .
C10 C 0.6728(2) -0.20510(19) 0.38173(11) 0.0222(3) Uani 1 1 d . . .
C11 C 0.5455(2) -0.14545(19) 0.31093(11) 0.0230(3) Uani 1 1 d . . .
C12 C 0.6177(2) -0.0088(2) 0.25009(11) 0.0257(3) Uani 1 1 d . . .
H12A H 0.6289 0.0697 0.2876 0.031 Uiso 1 1 calc R . .
H12B H 0.7290 -0.0447 0.2282 0.031 Uiso 1 1 calc R . .
C13 C 0.5182(2) 0.0646(2) 0.16962(12) 0.0295(4) Uani 1 1 d . . .
H13A H 0.5158 -0.0097 0.1282 0.035 Uiso 1 1 calc R . .
H13B H 0.4041 0.0943 0.1900 0.035 Uiso 1 1 calc R . .
C14 C 0.5903(3) 0.2035(2) 0.12025(13) 0.0362(4) Uani 1 1 d . . .
H14A H 0.7073 0.1754 0.1048 0.043 Uiso 1 1 calc R . .
H14B H 0.5838 0.2812 0.1602 0.043 Uiso 1 1 calc R . .
C15 C 0.5012(3) 0.2702(3) 0.03508(15) 0.0484(5) Uani 1 1 d . . .
H15A H 0.5070 0.1936 -0.0047 0.073 Uiso 1 1 calc R . .
H15B H 0.5531 0.3575 0.0049 0.073 Uiso 1 1 calc R . .
H15C H 0.3863 0.3023 0.0503 0.073 Uiso 1 1 calc R . .
C16 C 0.5390(2) -0.2631(2) 0.25319(12) 0.0283(4) Uani 1 1 d . . .
C45 C 0.9108(4) 0.8820(3) 0.03139(17) 0.0572(6) Uani 1 1 d . . .
H45A H 0.8069 0.8452 0.0565 0.069 Uiso 1 1 calc R . .
H45B H 0.9893 0.7930 0.0217 0.069 Uiso 1 1 calc R . .
C46 C 0.8806(3) 0.9814(4) -0.05610(16) 0.0555(6) Uani 1 1 d . . .
H46A H 0.8386 0.9229 -0.0981 0.067 Uiso 1 1 calc R . .
H46B H 0.7962 1.0665 -0.0471 0.067 Uiso 1 1 calc R . .
N1 N 0.64872(16) 0.00485(15) 0.59263(9) 0.0203(3) Uani 1 1 d . . .
N2 N 0.67384(16) -0.13186(15) 0.45262(9) 0.0206(3) Uani 1 1 d . . .
N3 N 0.5402(2) -0.3465(2) 0.20356(12) 0.0404(4) Uani 1 1 d . . .
O40 O 0.6575(2) 0.4329(2) 0.58864(12) 0.0532(4) Uani 1 1 d . . .
H40A H 0.576(4) 0.520(4) 0.589(2) 0.080 Uiso 1 1 d . . .
H40B H 0.650(4) 0.394(4) 0.537(2) 0.080 Uiso 1 1 d . . .
O41 O 1.0205(2) 0.4068(2) 0.27920(10) 0.0402(4) Uani 0.90 1 d P A 1
O42 O 1.0916(2) 0.4900(3) 0.09490(11) 0.0532(5) Uani 0.90 1 d P A 1
C41 C 0.9255(3) 0.3662(3) 0.21294(16) 0.0399(5) Uani 0.90 1 d P A 1
H41A H 0.8111 0.3612 0.2362 0.048 Uiso 0.90 1 calc PR A 1
H41B H 0.9701 0.2650 0.1991 0.048 Uiso 0.90 1 calc PR A 1
C42 C 0.9278(3) 0.4786(3) 0.12997(15) 0.0450(5) Uani 0.90 1 d P A 1
H42A H 0.8621 0.4479 0.0846 0.054 Uiso 0.90 1 calc PR A 1
H42B H 0.8773 0.5786 0.1432 0.054 Uiso 0.90 1 calc PR A 1
C43 C 1.1834(3) 0.5327(4) 0.16265(19) 0.0630(7) Uani 0.90 1 d P A 1
H43A H 1.1335 0.6315 0.1780 0.076 Uiso 0.90 1 calc PR A 1
H43B H 1.2970 0.5434 0.1397 0.076 Uiso 0.90 1 calc PR A 1
C44 C 1.1855(3) 0.4160(3) 0.24452(16) 0.0500(6) Uani 0.90 1 d P A 1
H44A H 1.2342 0.3167 0.2294 0.060 Uiso 0.90 1 calc PR A 1
H44B H 1.2527 0.4441 0.2900 0.060 Uiso 0.90 1 calc PR A 1
O41B O 1.1419(16) 0.2960(13) 0.1932(9) 0.038(3) Uiso 0.10 1 d PD B 2
O42B O 1.0004(11) 0.5742(16) 0.1841(10) 0.051(4) Uiso 0.10 1 d PD B 2
C41B C 0.9683(18) 0.318(3) 0.1783(17) 0.040(5) Uiso 0.10 1 d PD B 2
H41C H 0.9054 0.3041 0.2361 0.048 Uiso 0.10 1 calc PR B 2
H41D H 0.9400 0.2440 0.1416 0.048 Uiso 0.10 1 calc PR B 2
C42B C 0.9278(3) 0.4786(3) 0.12997(15) 0.0450(5) Uani 0.10 1 d PD B 2
H42C H 0.9764 0.4892 0.0684 0.054 Uiso 0.10 1 calc PR B 2
H42D H 0.8078 0.5061 0.1273 0.054 Uiso 0.10 1 calc PR B 2
C43B C 1.1834(3) 0.5327(4) 0.16265(19) 0.0630(7) Uani 0.10 1 d PD B 2
H43C H 1.2066 0.4902 0.1062 0.076 Uiso 0.10 1 calc PR B 2
H43D H 1.2516 0.6146 0.1659 0.076 Uiso 0.10 1 calc PR B 2
C44B C 1.1855(3) 0.4160(3) 0.24452(16) 0.0500(6) Uani 0.10 1 d PD B 2
H44C H 1.1010 0.4417 0.2906 0.060 Uiso 0.10 1 calc PR B 2
H44D H 1.2946 0.3913 0.2708 0.060 Uiso 0.10 1 calc PR B 2
O43 O 0.9747(2) 0.9611(2) 0.09340(10) 0.0505(4) 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
Co1 N2 1.9248(13) . ?
Co1 N2 1.9248(13) 2_656 ?
Co1 N1 1.9250(13) 2_656 ?
Co1 N1 1.9250(13) . ?
Co1 Br1 2.7741(2) . ?
Co1 Br1 2.7741(2) 2_656 ?
C1 N1 1.343(2) . ?
C1 C2 1.391(2) . ?
C1 C11 1.530(2) 2_656 ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.363(2) . ?
C5 C6 1.468(2) . ?
C6 N2 1.363(2) . ?
C6 C7 1.383(2) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C9 H9 0.9500 . ?
C10 N2 1.347(2) . ?
C10 C11 1.534(2) . ?
C11 C16 1.484(2) . ?
C11 C1 1.530(2) 2_656 ?
C11 C12 1.577(2) . ?
C12 C13 1.526(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.143(2) . ?
C45 O43 1.424(3) . ?
C45 C46 1.496(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O43 1.411(3) 2_775 ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O40 H40A 0.97(4) . ?
O40 H40B 0.91(4) . ?
O41 C41 1.426(3) . ?
O41 C44 1.436(3) . ?
O42 C42 1.431(3) . ?
O42 C43 1.435(3) . ?
C41 C42 1.488(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.497(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O41B C41B 1.445(10) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
O43 C46 1.411(3) 2_775 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Co1 N2 180.0 . 2_656 ?
N2 Co1 N1 94.98(6) . 2_656 ?
N2 Co1 N1 85.02(6) 2_656 2_656 ?
N2 Co1 N1 85.02(6) . . ?
N2 Co1 N1 94.98(6) 2_656 . ?
N1 Co1 N1 179.999(1) 2_656 . ?
N2 Co1 Br1 92.48(4) . . ?
N2 Co1 Br1 87.52(4) 2_656 . ?
N1 Co1 Br1 93.54(4) 2_656 . ?
N1 Co1 Br1 86.46(4) . . ?
N2 Co1 Br1 87.52(4) . 2_656 ?
N2 Co1 Br1 92.48(4) 2_656 2_656 ?
N1 Co1 Br1 86.46(4) 2_656 2_656 ?
N1 Co1 Br1 93.54(4) . 2_656 ?
Br1 Co1 Br1 179.999(1) . 2_656 ?
N1 C1 C2 120.94(15) . . ?
N1 C1 C11 118.52(14) . 2_656 ?
C2 C1 C11 119.87(14) . 2_656 ?
C3 C2 C1 119.94(16) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.37(16) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.29(16) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.51(15) . . ?
N1 C5 C6 114.36(14) . . ?
C4 C5 C6 123.12(15) . . ?
N2 C6 C7 122.62(15) . . ?
N2 C6 C5 114.13(14) . . ?
C7 C6 C5 123.25(15) . . ?
C8 C7 C6 118.52(16) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.18(16) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 119.90(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.23(15) . . ?
N2 C10 C11 118.28(14) . . ?
C9 C10 C11 119.74(14) . . ?
C16 C11 C1 109.30(14) . 2_656 ?
C16 C11 C10 108.41(14) . . ?
C1 C11 C10 119.17(13) 2_656 . ?
C16 C11 C12 106.40(14) . . ?
C1 C11 C12 107.35(13) 2_656 . ?
C10 C11 C12 105.48(13) . . ?
C13 C12 C11 115.89(14) . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 111.62(15) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 112.28(17) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C11 174.6(2) . . ?
O43 C45 C46 111.2(2) . . ?
O43 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
O43 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
O43 C46 C45 111.3(2) 2_775 . ?
O43 C46 H46A 109.4 2_775 . ?
C45 C46 H46A 109.4 . . ?
O43 C46 H46B 109.4 2_775 . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C1 N1 C5 118.81(14) . . ?
C1 N1 Co1 127.96(11) . . ?
C5 N1 Co1 112.55(10) . . ?
C10 N2 C6 118.43(14) . . ?
C10 N2 Co1 128.46(11) . . ?
C6 N2 Co1 112.75(11) . . ?
H40A O40 H40B 108(3) . . ?
C41 O41 C44 109.22(17) . . ?
C42 O42 C43 107.85(19) . . ?
O41 C41 C42 110.63(19) . . ?
O41 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O42 C42 C41 111.1(2) . . ?
O42 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
O42 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
O42 C43 C44 110.4(2) . . ?
O42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
O42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
O41 C44 C43 108.8(2) . . ?
O41 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
O41 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
O41B C41B H41C 110.2 . . ?
O41B C41B H41D 110.2 . . ?
H41C C41B H41D 108.5 . . ?
C46 O43 C45 109.31(18) 2_775 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -3.2(3) . . . . ?
C11 C1 C2 C3 167.23(16) 2_656 . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C3 C4 C5 N1 -0.8(2) . . . . ?
C3 C4 C5 C6 177.74(15) . . . . ?
N1 C5 C6 N2 12.5(2) . . . . ?
C4 C5 C6 N2 -166.11(15) . . . . ?
N1 C5 C6 C7 -168.11(15) . . . . ?
C4 C5 C6 C7 13.2(2) . . . . ?
N2 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 179.70(15) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 N2 -2.9(3) . . . . ?
C8 C9 C10 C11 167.03(16) . . . . ?
N2 C10 C11 C16 -165.76(15) . . . . ?
C9 C10 C11 C16 24.0(2) . . . . ?
N2 C10 C11 C1 -40.0(2) . . . 2_656 ?
C9 C10 C11 C1 149.80(16) . . . 2_656 ?
N2 C10 C11 C12 80.61(17) . . . . ?
C9 C10 C11 C12 -89.61(18) . . . . ?
C16 C11 C12 C13 60.99(19) . . . . ?
C1 C11 C12 C13 -55.93(18) 2_656 . . . ?
C10 C11 C12 C13 176.02(14) . . . . ?
C11 C12 C13 C14 174.95(15) . . . . ?
C12 C13 C14 C15 175.03(17) . . . . ?
C1 C11 C16 N3 121(2) 2_656 . . . ?
C10 C11 C16 N3 -108(2) . . . . ?
C12 C11 C16 N3 5(2) . . . . ?
O43 C45 C46 O43 57.9(3) . . . 2_775 ?
C2 C1 N1 C5 4.5(2) . . . . ?
C11 C1 N1 C5 -166.11(14) 2_656 . . . ?
C2 C1 N1 Co1 -165.28(12) . . . . ?
C11 C1 N1 Co1 24.1(2) 2_656 . . . ?
C4 C5 N1 C1 -2.5(2) . . . . ?
C6 C5 N1 C1 178.85(14) . . . . ?
C4 C5 N1 Co1 168.78(12) . . . . ?
C6 C5 N1 Co1 -9.87(17) . . . . ?
N2 Co1 N1 C1 174.37(14) . . . . ?
N2 Co1 N1 C1 -5.63(14) 2_656 . . . ?
N1 Co1 N1 C1 -26(5) 2_656 . . . ?
Br1 Co1 N1 C1 81.57(13) . . . . ?
Br1 Co1 N1 C1 -98.43(13) 2_656 . . . ?
N2 Co1 N1 C5 4.07(11) . . . . ?
N2 Co1 N1 C5 -175.93(11) 2_656 . . . ?
N1 Co1 N1 C5 163(5) 2_656 . . . ?
Br1 Co1 N1 C5 -88.73(10) . . . . ?
Br1 Co1 N1 C5 91.27(10) 2_656 . . . ?
C9 C10 N2 C6 3.9(2) . . . . ?
C11 C10 N2 C6 -166.19(14) . . . . ?
C9 C10 N2 Co1 -168.68(13) . . . . ?
C11 C10 N2 Co1 21.3(2) . . . . ?
C7 C6 N2 C10 -1.9(2) . . . . ?
C5 C6 N2 C10 177.42(14) . . . . ?
C7 C6 N2 Co1 171.74(13) . . . . ?
C5 C6 N2 Co1 -8.90(17) . . . . ?
N2 Co1 N2 C10 117(5) 2_656 . . . ?
N1 Co1 N2 C10 -4.20(14) 2_656 . . . ?
N1 Co1 N2 C10 175.80(14) . . . . ?
Br1 Co1 N2 C10 -97.98(14) . . . . ?
Br1 Co1 N2 C10 82.02(14) 2_656 . . . ?
N2 Co1 N2 C6 -56(5) 2_656 . . . ?
N1 Co1 N2 C6 -177.10(11) 2_656 . . . ?
N1 Co1 N2 C6 2.90(11) . . . . ?
Br1 Co1 N2 C6 89.12(11) . . . . ?
Br1 Co1 N2 C6 -90.88(11) 2_656 . . . ?
C44 O41 C41 C42 -58.4(3) . . . . ?
C43 O42 C42 C41 -58.4(3) . . . . ?
O41 C41 C42 O42 58.5(3) . . . . ?
C42 O42 C43 C44 60.3(3) . . . . ?
C41 O41 C44 C43 59.6(3) . . . . ?
O42 C43 C44 O41 -61.8(3) . . . . ?
C46 C45 O43 C46 -56.7(3) . . . 2_775 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O40 H40B Br1 0.91(4) 2.45(4) 3.3565(17) 172(3) .
O40 H40A Br1 0.97(4) 2.44(4) 3.4073(17) 179(3) 2_666

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        66.97
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ej200814o
_database_code_depnum_ccdc_archive 'CCDC 1434723'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 Br2 Co N6 O'
_chemical_formula_weight         735.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.2089(9)
_cell_length_b                   12.0442(8)
_cell_length_c                   16.0938(15)
_cell_angle_alpha                79.730(7)
_cell_angle_beta                 85.790(8)
_cell_angle_gamma                74.422(8)
_cell_volume                     1507.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    14663
_cell_measurement_theta_min      2.7700
_cell_measurement_theta_max      76.3710

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    7.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4752
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31d (release 11-02-2014 CrysAlis171 .NET)
(compiled Feb 11 2014,18:09:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Agilent SuperNova dual radiation CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23358
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.86
_diffrn_reflns_theta_max         76.53
_reflns_number_total             5864
_reflns_number_gt                5397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.5578P] 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         5864
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0584
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.05716(3) 0.29631(2) 0.794441(17) 0.01751(7) Uani 1 1 d . . .
Br1 Br -0.07915(2) 0.305272(17) 0.646370(11) 0.02611(6) Uani 1 1 d . . .
Br2 Br 0.20111(2) 0.281202(17) 0.952458(12) 0.02745(6) Uani 1 1 d . . .
O1 O 0.1149(2) 0.57597(17) 0.91956(12) 0.0512(4) Uani 1 1 d . . .
H1A H 0.136(4) 0.493(3) 0.940(2) 0.077 Uiso 1 1 d . . .
H1B H 0.046(5) 0.610(3) 0.956(2) 0.077 Uiso 1 1 d . . .
N1 N -0.14615(17) 0.39945(13) 0.83174(9) 0.0188(3) Uani 1 1 d . . .
N2 N -0.04108(17) 0.17238(13) 0.84880(9) 0.0191(3) Uani 1 1 d . . .
N3 N 0.27036(17) 0.19292(13) 0.76861(9) 0.0195(3) Uani 1 1 d . . .
N4 N 0.16352(17) 0.41985(13) 0.74982(9) 0.0196(3) Uani 1 1 d . . .
N5 N -0.1493(2) 0.79905(16) 0.78862(13) 0.0378(4) Uani 1 1 d . . .
N6 N 0.3275(2) -0.20572(16) 0.87159(13) 0.0404(4) Uani 1 1 d . . .
C1 C -0.1911(2) 0.51667(16) 0.81940(11) 0.0209(3) Uani 1 1 d . . .
C2 C -0.3426(2) 0.57810(17) 0.85313(12) 0.0262(4) Uani 1 1 d . . .
H2 H -0.3696 0.6609 0.8462 0.031 Uiso 1 1 calc R . .
C3 C -0.4535(2) 0.51916(17) 0.89645(12) 0.0273(4) Uani 1 1 d . . .
H3 H -0.5594 0.5608 0.9172 0.033 Uiso 1 1 calc R . .
C4 C -0.4081(2) 0.39816(17) 0.90921(11) 0.0249(4) Uani 1 1 d . . .
H4 H -0.4820 0.3553 0.9390 0.030 Uiso 1 1 calc R . .
C5 C -0.2528(2) 0.34094(15) 0.87764(10) 0.0199(3) Uani 1 1 d . . .
C6 C -0.1920(2) 0.21314(16) 0.88863(10) 0.0197(3) Uani 1 1 d . . .
C7 C -0.2818(2) 0.13912(17) 0.93482(11) 0.0245(4) Uani 1 1 d . . .
H7 H -0.3879 0.1698 0.9610 0.029 Uiso 1 1 calc R . .
C8 C -0.2135(2) 0.01976(17) 0.94188(12) 0.0272(4) Uani 1 1 d . . .
H8 H -0.2714 -0.0328 0.9739 0.033 Uiso 1 1 calc R . .
C9 C -0.0599(2) -0.02235(16) 0.90181(11) 0.0247(4) Uani 1 1 d . . .
H9 H -0.0114 -0.1041 0.9062 0.030 Uiso 1 1 calc R . .
C10 C 0.0232(2) 0.05628(15) 0.85486(11) 0.0205(3) Uani 1 1 d . . .
C11 C 0.1803(2) 0.00847(15) 0.80113(11) 0.0217(3) Uani 1 1 d . . .
C12 C 0.3168(2) 0.07554(16) 0.78376(11) 0.0216(3) Uani 1 1 d . . .
C13 C 0.4852(2) 0.01365(17) 0.77425(12) 0.0273(4) Uani 1 1 d . . .
H13 H 0.5169 -0.0692 0.7878 0.033 Uiso 1 1 calc R . .
C14 C 0.6055(2) 0.07326(18) 0.74507(13) 0.0307(4) Uani 1 1 d . . .
H14 H 0.7201 0.0317 0.7373 0.037 Uiso 1 1 calc R . .
C15 C 0.5583(2) 0.19353(17) 0.72732(12) 0.0266(4) Uani 1 1 d . . .
H15 H 0.6387 0.2361 0.7059 0.032 Uiso 1 1 calc R . .
C16 C 0.3910(2) 0.25090(16) 0.74137(10) 0.0211(3) Uani 1 1 d . . .
C17 C 0.3302(2) 0.37851(16) 0.72930(10) 0.0213(3) Uani 1 1 d . . .
C18 C 0.4340(2) 0.45172(17) 0.69923(12) 0.0274(4) Uani 1 1 d . . .
H18 H 0.5492 0.4207 0.6841 0.033 Uiso 1 1 calc R . .
C19 C 0.3648(2) 0.57110(18) 0.69191(14) 0.0337(5) Uani 1 1 d . . .
H19 H 0.4324 0.6236 0.6718 0.040 Uiso 1 1 calc R . .
C20 C 0.1974(2) 0.61307(18) 0.71399(14) 0.0312(4) Uani 1 1 d . . .
H20 H 0.1493 0.6948 0.7102 0.037 Uiso 1 1 calc R . .
C21 C 0.0981(2) 0.53545(16) 0.74201(11) 0.0221(3) Uani 1 1 d . . .
C22 C -0.0922(2) 0.58635(16) 0.75556(11) 0.0222(3) Uani 1 1 d . . .
C23 C -0.1193(2) 0.70402(17) 0.77855(12) 0.0266(4) Uani 1 1 d . . .
C24 C 0.2627(2) -0.11219(17) 0.84248(12) 0.0272(4) Uani 1 1 d . . .
C25 C -0.1847(2) 0.60702(17) 0.66986(12) 0.0265(4) Uani 1 1 d . . .
H25A H -0.1780 0.5297 0.6548 0.032 Uiso 1 1 calc R . .
H25B H -0.3058 0.6450 0.6795 0.032 Uiso 1 1 calc R . .
C26 C -0.1198(3) 0.6801(2) 0.59410(13) 0.0353(5) Uani 1 1 d . . .
H26A H -0.0909 0.7466 0.6124 0.042 Uiso 1 1 calc R . .
H26B H -0.0159 0.6318 0.5702 0.042 Uiso 1 1 calc R . .
C27 C -0.2532(3) 0.7261(2) 0.52680(14) 0.0467(6) Uani 1 1 d . . .
H27A H -0.3552 0.7760 0.5511 0.056 Uiso 1 1 calc R . .
H27B H -0.2095 0.7759 0.4795 0.056 Uiso 1 1 calc R . .
C28 C -0.3036(4) 0.6324(3) 0.49239(16) 0.0576(7) Uani 1 1 d . . .
H28A H -0.2038 0.5828 0.4677 0.086 Uiso 1 1 calc R . .
H28B H -0.3879 0.6686 0.4488 0.086 Uiso 1 1 calc R . .
H28C H -0.3520 0.5847 0.5382 0.086 Uiso 1 1 calc R . .
C29 C 0.1133(2) -0.00161(17) 0.71479(11) 0.0251(4) Uani 1 1 d . . .
H29A H 0.0325 -0.0508 0.7267 0.030 Uiso 1 1 calc R . .
H29B H 0.0494 0.0773 0.6885 0.030 Uiso 1 1 calc R . .
C30 C 0.2458(2) -0.0520(2) 0.65054(12) 0.0325(4) Uani 1 1 d . . .
H30A H 0.3252 -0.0021 0.6357 0.039 Uiso 1 1 calc R . .
H30B H 0.3113 -0.1313 0.6754 0.039 Uiso 1 1 calc R . .
C31 C 0.1604(3) -0.0583(2) 0.57139(14) 0.0406(5) Uani 1 1 d . . .
H31A H 0.0788 -0.1063 0.5875 0.049 Uiso 1 1 calc R . .
H31B H 0.0957 0.0214 0.5472 0.049 Uiso 1 1 calc R . .
C32 C 0.2816(4) -0.1094(4) 0.50397(18) 0.0767(11) Uani 1 1 d . . .
H32A H 0.3598 -0.0604 0.4856 0.115 Uiso 1 1 calc R . .
H32B H 0.2175 -0.1120 0.4556 0.115 Uiso 1 1 calc R . .
H32C H 0.3458 -0.1887 0.5271 0.115 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.9219(14) . ?
Co1 N1 1.9220(14) . ?
Co1 N4 1.9278(14) . ?
Co1 N2 1.9290(14) . ?
Co1 Br1 2.6791(4) . ?
Co1 Br2 2.8386(4) . ?
O1 H1A 0.96(4) . ?
O1 H1B 0.86(4) . ?
N1 C1 1.342(2) . ?
N1 C5 1.364(2) . ?
N2 C10 1.344(2) . ?
N2 C6 1.362(2) . ?
N3 C12 1.343(2) . ?
N3 C16 1.363(2) . ?
N4 C21 1.337(2) . ?
N4 C17 1.363(2) . ?
N5 C23 1.143(3) . ?
N6 C24 1.139(3) . ?
C1 C2 1.393(2) . ?
C1 C22 1.534(2) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.467(2) . ?
C6 C7 1.388(2) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.535(2) . ?
C11 C24 1.485(2) . ?
C11 C12 1.532(2) . ?
C11 C29 1.567(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.464(3) . ?
C17 C18 1.388(2) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.532(2) . ?
C22 C23 1.483(3) . ?
C22 C25 1.572(3) . ?
C25 C26 1.523(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.521(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.504(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.525(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.521(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N3 Co1 N1 173.85(6) . . ?
N3 Co1 N4 85.18(6) . . ?
N1 Co1 N4 94.47(6) . . ?
N3 Co1 N2 94.56(6) . . ?
N1 Co1 N2 85.23(6) . . ?
N4 Co1 N2 174.84(6) . . ?
N3 Co1 Br1 94.77(4) . . ?
N1 Co1 Br1 91.38(4) . . ?
N4 Co1 Br1 92.96(4) . . ?
N2 Co1 Br1 92.20(4) . . ?
N3 Co1 Br2 84.78(4) . . ?
N1 Co1 Br2 89.07(4) . . ?
N4 Co1 Br2 88.29(4) . . ?
N2 Co1 Br2 86.55(4) . . ?
Br1 Co1 Br2 178.630(13) . . ?
H1A O1 H1B 106(3) . . ?
C1 N1 C5 118.66(15) . . ?
C1 N1 Co1 128.61(11) . . ?
C5 N1 Co1 112.71(12) . . ?
C10 N2 C6 118.68(14) . . ?
C10 N2 Co1 128.73(11) . . ?
C6 N2 Co1 112.51(12) . . ?
C12 N3 C16 118.53(15) . . ?
C12 N3 Co1 128.42(11) . . ?
C16 N3 Co1 112.48(12) . . ?
C21 N4 C17 118.63(15) . . ?
C21 N4 Co1 128.76(11) . . ?
C17 N4 Co1 112.48(12) . . ?
N1 C1 C2 121.07(15) . . ?
N1 C1 C22 120.41(15) . . ?
C2 C1 C22 117.72(16) . . ?
C3 C2 C1 120.23(18) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.90(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.66(16) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 122.35(16) . . ?
N1 C5 C6 114.71(15) . . ?
C4 C5 C6 122.91(15) . . ?
N2 C6 C7 122.37(17) . . ?
N2 C6 C5 114.72(14) . . ?
C7 C6 C5 122.90(16) . . ?
C8 C7 C6 118.59(17) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.37(16) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 119.51(18) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.45(16) . . ?
N2 C10 C11 119.54(14) . . ?
C9 C10 C11 118.62(16) . . ?
C24 C11 C12 107.47(14) . . ?
C24 C11 C10 107.93(14) . . ?
C12 C11 C10 118.84(15) . . ?
C24 C11 C29 106.93(15) . . ?
C12 C11 C29 108.93(14) . . ?
C10 C11 C29 106.19(14) . . ?
N3 C12 C13 121.12(16) . . ?
N3 C12 C11 119.33(15) . . ?
C13 C12 C11 119.12(17) . . ?
C14 C13 C12 119.74(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.49(17) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.45(17) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N3 C16 C15 122.57(17) . . ?
N3 C16 C17 114.80(15) . . ?
C15 C16 C17 122.63(16) . . ?
N4 C17 C18 122.57(17) . . ?
N4 C17 C16 114.66(15) . . ?
C18 C17 C16 122.77(16) . . ?
C19 C18 C17 118.14(17) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 119.45(17) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.92(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
N4 C21 C20 121.27(16) . . ?
N4 C21 C22 120.44(15) . . ?
C20 C21 C22 118.03(16) . . ?
C23 C22 C21 108.36(14) . . ?
C23 C22 C1 108.48(15) . . ?
C21 C22 C1 119.15(15) . . ?
C23 C22 C25 105.48(15) . . ?
C21 C22 C25 109.75(15) . . ?
C1 C22 C25 104.79(14) . . ?
N5 C23 C22 172.8(2) . . ?
N6 C24 C11 177.7(2) . . ?
C26 C25 C22 117.25(15) . . ?
C26 C25 H25A 108.0 . . ?
C22 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C22 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C25 110.51(17) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 114.2(2) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C11 116.62(15) . . ?
C30 C29 H29A 108.1 . . ?
C11 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C11 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 110.09(16) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 114.19(19) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C1 92.3(6) . . . . ?
N4 Co1 N1 C1 5.83(15) . . . . ?
N2 Co1 N1 C1 -179.34(15) . . . . ?
Br1 Co1 N1 C1 -87.25(14) . . . . ?
Br2 Co1 N1 C1 94.04(14) . . . . ?
N3 Co1 N1 C5 -86.5(6) . . . . ?
N4 Co1 N1 C5 -173.00(12) . . . . ?
N2 Co1 N1 C5 1.83(12) . . . . ?
Br1 Co1 N1 C5 93.92(11) . . . . ?
Br2 Co1 N1 C5 -84.79(11) . . . . ?
N3 Co1 N2 C10 -5.85(15) . . . . ?
N1 Co1 N2 C10 -179.68(15) . . . . ?
N4 Co1 N2 C10 -92.8(7) . . . . ?
Br1 Co1 N2 C10 89.11(14) . . . . ?
Br2 Co1 N2 C10 -90.33(14) . . . . ?
N3 Co1 N2 C6 170.78(12) . . . . ?
N1 Co1 N2 C6 -3.05(12) . . . . ?
N4 Co1 N2 C6 83.9(7) . . . . ?
Br1 Co1 N2 C6 -94.26(11) . . . . ?
Br2 Co1 N2 C6 86.30(11) . . . . ?
N1 Co1 N3 C12 90.0(6) . . . . ?
N4 Co1 N3 C12 177.02(15) . . . . ?
N2 Co1 N3 C12 2.20(15) . . . . ?
Br1 Co1 N3 C12 -90.40(14) . . . . ?
Br2 Co1 N3 C12 88.30(14) . . . . ?
N1 Co1 N3 C16 -81.1(6) . . . . ?
N4 Co1 N3 C16 5.90(12) . . . . ?
N2 Co1 N3 C16 -168.93(12) . . . . ?
Br1 Co1 N3 C16 98.47(11) . . . . ?
Br2 Co1 N3 C16 -82.83(11) . . . . ?
N3 Co1 N4 C21 179.56(15) . . . . ?
N1 Co1 N4 C21 -6.60(15) . . . . ?
N2 Co1 N4 C21 -93.1(7) . . . . ?
Br1 Co1 N4 C21 85.02(15) . . . . ?
Br2 Co1 N4 C21 -95.54(15) . . . . ?
N3 Co1 N4 C17 -4.75(12) . . . . ?
N1 Co1 N4 C17 169.09(12) . . . . ?
N2 Co1 N4 C17 82.6(7) . . . . ?
Br1 Co1 N4 C17 -99.29(11) . . . . ?
Br2 Co1 N4 C17 80.15(11) . . . . ?
C5 N1 C1 C2 0.5(2) . . . . ?
Co1 N1 C1 C2 -178.23(13) . . . . ?
C5 N1 C1 C22 -168.96(15) . . . . ?
Co1 N1 C1 C22 12.3(2) . . . . ?
N1 C1 C2 C3 -3.3(3) . . . . ?
C22 C1 C2 C3 166.49(17) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C1 N1 C5 C4 2.4(2) . . . . ?
Co1 N1 C5 C4 -178.62(14) . . . . ?
C1 N1 C5 C6 -179.28(15) . . . . ?
Co1 N1 C5 C6 -0.32(18) . . . . ?
C3 C4 C5 N1 -2.6(3) . . . . ?
C3 C4 C5 C6 179.25(17) . . . . ?
C10 N2 C6 C7 -0.3(2) . . . . ?
Co1 N2 C6 C7 -177.30(13) . . . . ?
C10 N2 C6 C5 -179.37(14) . . . . ?
Co1 N2 C6 C5 3.63(18) . . . . ?
N1 C5 C6 N2 -2.2(2) . . . . ?
C4 C5 C6 N2 176.07(16) . . . . ?
N1 C5 C6 C7 178.71(16) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
N2 C6 C7 C8 1.3(3) . . . . ?
C5 C6 C7 C8 -179.69(16) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C6 N2 C10 C9 -1.0(2) . . . . ?
Co1 N2 C10 C9 175.49(13) . . . . ?
C6 N2 C10 C11 171.84(15) . . . . ?
Co1 N2 C10 C11 -11.7(2) . . . . ?
C8 C9 C10 N2 1.2(3) . . . . ?
C8 C9 C10 C11 -171.69(16) . . . . ?
N2 C10 C11 C24 157.90(15) . . . . ?
C9 C10 C11 C24 -29.1(2) . . . . ?
N2 C10 C11 C12 35.3(2) . . . . ?
C9 C10 C11 C12 -151.67(16) . . . . ?
N2 C10 C11 C29 -87.73(18) . . . . ?
C9 C10 C11 C29 85.28(19) . . . . ?
C16 N3 C12 C13 1.7(2) . . . . ?
Co1 N3 C12 C13 -168.92(13) . . . . ?
C16 N3 C12 C11 -170.67(15) . . . . ?
Co1 N3 C12 C11 18.7(2) . . . . ?
C24 C11 C12 N3 -161.72(15) . . . . ?
C10 C11 C12 N3 -38.9(2) . . . . ?
C29 C11 C12 N3 82.77(19) . . . . ?
C24 C11 C12 C13 25.7(2) . . . . ?
C10 C11 C12 C13 148.51(17) . . . . ?
C29 C11 C12 C13 -89.80(19) . . . . ?
N3 C12 C13 C14 -3.0(3) . . . . ?
C11 C12 C13 C14 169.40(17) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C12 N3 C16 C15 1.2(2) . . . . ?
Co1 N3 C16 C15 173.31(14) . . . . ?
C12 N3 C16 C17 -177.97(15) . . . . ?
Co1 N3 C16 C17 -5.87(18) . . . . ?
C14 C15 C16 N3 -2.8(3) . . . . ?
C14 C15 C16 C17 176.28(17) . . . . ?
C21 N4 C17 C18 -1.2(3) . . . . ?
Co1 N4 C17 C18 -177.33(14) . . . . ?
C21 N4 C17 C16 178.92(15) . . . . ?
Co1 N4 C17 C16 2.76(18) . . . . ?
N3 C16 C17 N4 2.1(2) . . . . ?
C15 C16 C17 N4 -177.10(16) . . . . ?
N3 C16 C17 C18 -177.83(16) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
N4 C17 C18 C19 1.5(3) . . . . ?
C16 C17 C18 C19 -178.60(18) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C17 N4 C21 C20 -0.4(3) . . . . ?
Co1 N4 C21 C20 175.09(14) . . . . ?
C17 N4 C21 C22 173.69(15) . . . . ?
Co1 N4 C21 C22 -10.8(2) . . . . ?
C19 C20 C21 N4 1.5(3) . . . . ?
C19 C20 C21 C22 -172.66(19) . . . . ?
N4 C21 C22 C23 156.60(16) . . . . ?
C20 C21 C22 C23 -29.1(2) . . . . ?
N4 C21 C22 C1 32.0(2) . . . . ?
C20 C21 C22 C1 -153.72(18) . . . . ?
N4 C21 C22 C25 -88.69(19) . . . . ?
C20 C21 C22 C25 85.6(2) . . . . ?
N1 C1 C22 C23 -157.29(15) . . . . ?
C2 C1 C22 C23 32.9(2) . . . . ?
N1 C1 C22 C21 -32.8(2) . . . . ?
C2 C1 C22 C21 157.38(17) . . . . ?
N1 C1 C22 C25 90.42(18) . . . . ?
C2 C1 C22 C25 -79.4(2) . . . . ?
C21 C22 C23 N5 116.6(16) . . . . ?
C1 C22 C23 N5 -112.7(16) . . . . ?
C25 C22 C23 N5 -0.9(16) . . . . ?
C12 C11 C24 N6 -84(5) . . . . ?
C10 C11 C24 N6 147(5) . . . . ?
C29 C11 C24 N6 33(5) . . . . ?
C23 C22 C25 C26 62.7(2) . . . . ?
C21 C22 C25 C26 -53.9(2) . . . . ?
C1 C22 C25 C26 177.09(17) . . . . ?
C22 C25 C26 C27 -160.85(19) . . . . ?
C25 C26 C27 C28 -60.8(3) . . . . ?
C24 C11 C29 C30 -62.7(2) . . . . ?
C12 C11 C29 C30 53.2(2) . . . . ?
C10 C11 C29 C30 -177.74(16) . . . . ?
C11 C29 C30 C31 178.79(18) . . . . ?
C29 C30 C31 C32 -179.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A Br2 0.96(4) 2.44(4) 3.379(2) 165(3) .
O1 H1B Br2 0.86(4) 2.61(4) 3.4658(19) 171(3) 2_567

_diffrn_measured_fraction_theta_max 0.925
_diffrn_reflns_theta_full        74.33
_diffrn_measured_fraction_theta_full 0.939
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.050
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ssm120712042_2
_database_code_depnum_ccdc_archive 'CCDC 1434724'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H25.25 Br Co N6 O1.13'
_chemical_formula_weight         614.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/n

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

_cell_length_a                   7.5599(7)
_cell_length_b                   14.9746(15)
_cell_length_c                   22.551(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.612(9)
_cell_angle_gamma                90.00
_cell_volume                     2547.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    2603
_cell_measurement_theta_min      2.7872
_cell_measurement_theta_max      28.6417

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1249
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_T_max  0.8212
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       'ο oscillation scan'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14184
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         25.35
_reflns_number_total             4661
_reflns_number_gt                3379
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0631P)²+3.4841P] 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         4661
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.43127(9) 0.10932(5) 0.24763(3) 0.0238(2) Uani 1 1 d . . .
C1 C 0.6214(7) 0.1714(3) 0.3586(3) 0.0260(13) Uani 1 1 d . . .
C2 C 0.7235(7) 0.2331(4) 0.3903(3) 0.0317(14) Uani 1 1 d . . .
H2A H 0.7771 0.2182 0.4282 0.038 Uiso 1 1 calc R . .
C3 C 0.7474(8) 0.3165(4) 0.3667(3) 0.0363(15) Uani 1 1 d . . .
H3A H 0.8180 0.3596 0.3881 0.044 Uiso 1 1 calc R . .
C4 C 0.6681(7) 0.3369(4) 0.3118(3) 0.0342(14) Uani 1 1 d . . .
H4A H 0.6825 0.3944 0.2950 0.041 Uiso 1 1 calc R . .
C5 C 0.5683(7) 0.2734(3) 0.2816(3) 0.0259(13) Uani 1 1 d . . .
C6 C 0.4782(7) 0.2872(4) 0.2228(3) 0.0267(13) Uani 1 1 d . . .
C7 C 0.4698(8) 0.3693(3) 0.1951(3) 0.0339(15) Uani 1 1 d . . .
H7A H 0.5210 0.4209 0.2137 0.041 Uiso 1 1 calc R . .
C8 C 0.3832(8) 0.3739(4) 0.1384(3) 0.0388(16) Uani 1 1 d . . .
H8A H 0.3769 0.4289 0.1174 0.047 Uiso 1 1 calc R . .
C9 C 0.3091(7) 0.3000(4) 0.1140(3) 0.0347(15) Uani 1 1 d . . .
H9A H 0.2495 0.3040 0.0758 0.042 Uiso 1 1 calc R . .
C10 C 0.3164(7) 0.2160(4) 0.1433(3) 0.0306(14) Uani 1 1 d . . .
C11 C 0.2389(8) 0.1383(4) 0.1165(3) 0.0336(14) Uani 1 1 d . . .
C12 C 0.2538(7) 0.0482(4) 0.1358(2) 0.0275(13) Uani 1 1 d . . .
C13 C 0.1823(7) -0.0224(4) 0.1006(3) 0.0369(15) Uani 1 1 d . . .
H13A H 0.1155 -0.0089 0.0647 0.044 Uiso 1 1 calc R . .
C14 C 0.2057(8) -0.1086(4) 0.1166(3) 0.0389(15) Uani 1 1 d . . .
H14A H 0.1562 -0.1550 0.0920 0.047 Uiso 1 1 calc R . .
C15 C 0.3036(8) -0.1293(4) 0.1696(3) 0.0315(14) Uani 1 1 d . . .
H15A H 0.3273 -0.1894 0.1810 0.038 Uiso 1 1 calc R . .
C16 C 0.3636(7) -0.0598(4) 0.2043(3) 0.0262(13) Uani 1 1 d . . .
C17 C 0.4590(7) -0.0719(4) 0.2629(2) 0.0246(12) Uani 1 1 d . . .
C18 C 0.5138(7) -0.1544(4) 0.2842(3) 0.0309(14) Uani 1 1 d . . .
H18A H 0.4896 -0.2071 0.2616 0.037 Uiso 1 1 calc R . .
C19 C 0.6038(8) -0.1582(4) 0.3386(3) 0.0370(15) Uani 1 1 d . . .
H19A H 0.6471 -0.2138 0.3538 0.044 Uiso 1 1 calc R . .
C20 C 0.6317(7) -0.0810(4) 0.3715(3) 0.0327(14) Uani 1 1 d . . .
H20A H 0.6922 -0.0832 0.4097 0.039 Uiso 1 1 calc R . .
C21 C 0.5714(7) -0.0012(4) 0.3485(3) 0.0261(13) Uani 1 1 d . . .
C22 C 0.5717(7) 0.0828(4) 0.3878(3) 0.0274(13) Uani 1 1 d . . .
C23 C 0.1526(8) 0.1511(4) 0.0593(3) 0.0410(16) Uani 1 1 d . . .
C24 C 0.6917(7) 0.0674(4) 0.4411(3) 0.0308(14) Uani 1 1 d . . .
C25 C 0.3806(7) 0.0902(4) 0.4107(3) 0.0292(13) Uani 1 1 d . . .
H25A H 0.2963 0.1030 0.3764 0.035 Uiso 1 1 calc R . .
H25B H 0.3479 0.0314 0.4270 0.035 Uiso 1 1 calc R . .
C26 C 0.3575(7) 0.1614(4) 0.4583(3) 0.0346(14) Uani 1 1 d . . .
H26B H 0.4143 0.1406 0.4966 0.042 Uiso 1 1 calc R . .
H26A H 0.4175 0.2170 0.4470 0.042 Uiso 1 1 calc R . .
C27 C 0.1650(8) 0.1806(5) 0.4659(3) 0.0452(17) Uani 1 1 d . . .
H27A H 0.1067 0.1252 0.4785 0.054 Uiso 1 1 calc R . .
H27B H 0.1078 0.1985 0.4271 0.054 Uiso 1 1 calc R . .
C28 C 0.1347(9) 0.2536(4) 0.5111(3) 0.0487(18) Uani 1 1 d . . .
H28C H 0.0075 0.2660 0.5116 0.073 Uiso 1 1 calc R . .
H28B H 0.1970 0.3080 0.5001 0.073 Uiso 1 1 calc R . .
H28A H 0.1800 0.2339 0.5506 0.073 Uiso 1 1 calc R . .
C31 C 0.7410(8) 0.0864(4) 0.1488(3) 0.0487(18) Uani 1 1 d . . .
H31C H 0.6508 0.0506 0.1266 0.073 Uiso 1 1 calc R . .
H31B H 0.8591 0.0637 0.1413 0.073 Uiso 1 1 calc R . .
H31A H 0.7311 0.1488 0.1360 0.073 Uiso 1 1 calc R . .
N1 N 0.5459(5) 0.1900(3) 0.3043(2) 0.0244(10) Uani 1 1 d . . .
N2 N 0.4006(6) 0.2122(3) 0.1984(2) 0.0267(11) Uani 1 1 d . . .
N3 N 0.3405(5) 0.0278(3) 0.1889(2) 0.0244(10) Uani 1 1 d . . .
N4 N 0.4863(5) 0.0041(3) 0.2940(2) 0.0214(10) Uani 1 1 d . . .
N5 N 0.0843(8) 0.1569(4) 0.0126(3) 0.0590(17) Uani 1 1 d . . .
N6 N 0.7729(7) 0.0575(4) 0.4845(3) 0.0448(14) Uani 1 1 d . . .
O31 O 0.7158(5) 0.0808(3) 0.2084(2) 0.0469(11) Uani 1 1 d . . .
H31 H 0.8135 0.0869 0.2279 0.070 Uiso 1 1 calc R . .
O32 O 0.5000 0.0000 0.0000 0.083(10) Uiso 0.25 2 d SP . .
Br1 Br 0.07970(8) 0.12342(4) 0.28202(3) 0.0362(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
Co1 N3 1.897(4) . ?
Co1 N2 1.904(4) . ?
Co1 N4 1.922(4) . ?
Co1 N1 1.925(4) . ?
Co1 Br1 2.8231(10) . ?
C1 N1 1.347(7) . ?
C1 C2 1.375(8) . ?
C1 C22 1.538(8) . ?
C2 C3 1.373(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(8) . ?
C4 H4A 0.9500 . ?
C5 N1 1.363(7) . ?
C5 C6 1.466(8) . ?
C6 N2 1.367(7) . ?
C6 C7 1.379(7) . ?
C7 C8 1.401(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.343(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.420(8) . ?
C9 H9A 0.9500 . ?
C10 N2 1.362(7) . ?
C10 C11 1.420(8) . ?
C11 C23 1.420(8) . ?
C11 C12 1.421(8) . ?
C12 N3 1.364(7) . ?
C12 C13 1.408(8) . ?
C13 C14 1.349(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.362(7) . ?
C15 H15A 0.9500 . ?
C16 N3 1.364(7) . ?
C16 C17 1.476(8) . ?
C17 N4 1.346(7) . ?
C17 C18 1.380(8) . ?
C18 C19 1.366(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.369(7) . ?
C20 H20A 0.9500 . ?
C21 N4 1.354(7) . ?
C21 C22 1.539(8) . ?
C22 C24 1.478(8) . ?
C22 C25 1.569(7) . ?
C23 N5 1.147(8) . ?
C24 N6 1.132(7) . ?
C25 C26 1.531(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.504(8) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C28 1.521(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28C 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28A 0.9800 . ?
C31 O31 1.371(8) . ?
C31 H31C 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31A 0.9800 . ?
O31 H31 0.8400 . ?

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
N3 Co1 N2 95.1(2) . . ?
N3 Co1 N4 84.72(18) . . ?
N2 Co1 N4 173.96(18) . . ?
N3 Co1 N1 174.40(18) . . ?
N2 Co1 N1 85.0(2) . . ?
N4 Co1 N1 94.63(18) . . ?
N3 Co1 Br1 86.23(13) . . ?
N2 Co1 Br1 91.01(13) . . ?
N4 Co1 Br1 95.00(13) . . ?
N1 Co1 Br1 99.37(13) . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 C22 117.8(4) . . ?
C2 C1 C22 120.1(5) . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 119.2(6) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 121.8(5) . . ?
N1 C5 C6 114.1(5) . . ?
C4 C5 C6 124.2(5) . . ?
N2 C6 C7 122.9(5) . . ?
N2 C6 C5 114.3(5) . . ?
C7 C6 C5 122.8(5) . . ?
C6 C7 C8 117.6(6) . . ?
C6 C7 H7A 121.2 . . ?
C8 C7 H7A 121.2 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 122.5(6) . . ?
C8 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
N2 C10 C9 117.6(5) . . ?
N2 C10 C11 120.8(5) . . ?
C9 C10 C11 121.7(6) . . ?
C23 C11 C10 115.5(5) . . ?
C23 C11 C12 115.4(5) . . ?
C10 C11 C12 128.7(5) . . ?
N3 C12 C13 118.2(5) . . ?
N3 C12 C11 120.5(5) . . ?
C13 C12 C11 121.3(5) . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13A 119.0 . . ?
C12 C13 H13A 119.0 . . ?
C13 C14 C15 119.5(6) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 117.4(5) . . ?
C16 C15 H15A 121.3 . . ?
C14 C15 H15A 121.3 . . ?
C15 C16 N3 123.8(5) . . ?
C15 C16 C17 123.1(5) . . ?
N3 C16 C17 113.1(5) . . ?
N4 C17 C18 122.9(5) . . ?
N4 C17 C16 114.4(5) . . ?
C18 C17 C16 122.7(5) . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 H18A 120.9 . . ?
C17 C18 H18A 120.9 . . ?
C18 C19 C20 119.8(6) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
N4 C21 C20 121.5(5) . . ?
N4 C21 C22 117.3(5) . . ?
C20 C21 C22 120.4(5) . . ?
C24 C22 C1 109.2(4) . . ?
C24 C22 C21 108.6(4) . . ?
C1 C22 C21 116.7(5) . . ?
C24 C22 C25 105.9(5) . . ?
C1 C22 C25 109.6(4) . . ?
C21 C22 C25 106.2(4) . . ?
N5 C23 C11 176.5(7) . . ?
N6 C24 C22 174.6(7) . . ?
C26 C25 C22 115.3(4) . . ?
C26 C25 H25A 108.4 . . ?
C22 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C22 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 111.6(5) . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
H26B C26 H26A 108.0 . . ?
C26 C27 C28 113.7(5) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28C 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
O31 C31 H31C 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31C C31 H31B 109.5 . . ?
O31 C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
C1 N1 C5 118.4(4) . . ?
C1 N1 Co1 128.3(4) . . ?
C5 N1 Co1 112.7(4) . . ?
C10 N2 C6 119.9(5) . . ?
C10 N2 Co1 126.8(4) . . ?
C6 N2 Co1 113.4(4) . . ?
C12 N3 C16 119.0(5) . . ?
C12 N3 Co1 127.0(4) . . ?
C16 N3 Co1 114.0(4) . . ?
C17 N4 C21 118.2(4) . . ?
C17 N4 Co1 112.9(4) . . ?
C21 N4 Co1 128.0(3) . . ?
C31 O31 H31 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.1(8) . . . . ?
C22 C1 C2 C3 -171.4(5) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 N1 -0.3(8) . . . . ?
C3 C4 C5 C6 -179.8(5) . . . . ?
N1 C5 C6 N2 -5.6(7) . . . . ?
C4 C5 C6 N2 173.8(5) . . . . ?
N1 C5 C6 C7 173.3(5) . . . . ?
C4 C5 C6 C7 -7.3(9) . . . . ?
N2 C6 C7 C8 -2.5(8) . . . . ?
C5 C6 C7 C8 178.7(5) . . . . ?
C6 C7 C8 C9 1.5(9) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C9 C10 N2 0.8(8) . . . . ?
C8 C9 C10 C11 -179.3(6) . . . . ?
N2 C10 C11 C23 179.1(5) . . . . ?
C9 C10 C11 C23 -0.8(8) . . . . ?
N2 C10 C11 C12 -9.1(9) . . . . ?
C9 C10 C11 C12 171.0(6) . . . . ?
C23 C11 C12 N3 177.4(5) . . . . ?
C10 C11 C12 N3 5.6(9) . . . . ?
C23 C11 C12 C13 -1.8(8) . . . . ?
C10 C11 C12 C13 -173.6(6) . . . . ?
N3 C12 C13 C14 -3.7(9) . . . . ?
C11 C12 C13 C14 175.5(6) . . . . ?
C12 C13 C14 C15 0.1(10) . . . . ?
C13 C14 C15 C16 3.2(9) . . . . ?
C14 C15 C16 N3 -3.1(9) . . . . ?
C14 C15 C16 C17 176.3(5) . . . . ?
C15 C16 C17 N4 -171.4(5) . . . . ?
N3 C16 C17 N4 8.1(7) . . . . ?
C15 C16 C17 C18 8.0(9) . . . . ?
N3 C16 C17 C18 -172.6(5) . . . . ?
N4 C17 C18 C19 -1.8(8) . . . . ?
C16 C17 C18 C19 178.9(5) . . . . ?
C17 C18 C19 C20 2.4(9) . . . . ?
C18 C19 C20 C21 -1.2(9) . . . . ?
C19 C20 C21 N4 -0.6(9) . . . . ?
C19 C20 C21 C22 169.5(5) . . . . ?
N1 C1 C22 C24 169.6(5) . . . . ?
C2 C1 C22 C24 -17.7(7) . . . . ?
N1 C1 C22 C21 45.9(7) . . . . ?
C2 C1 C22 C21 -141.4(5) . . . . ?
N1 C1 C22 C25 -74.8(6) . . . . ?
C2 C1 C22 C25 97.9(6) . . . . ?
N4 C21 C22 C24 -172.0(5) . . . . ?
C20 C21 C22 C24 17.6(7) . . . . ?
N4 C21 C22 C1 -48.1(7) . . . . ?
C20 C21 C22 C1 141.5(5) . . . . ?
N4 C21 C22 C25 74.5(6) . . . . ?
C20 C21 C22 C25 -96.0(6) . . . . ?
C10 C11 C23 N5 155(12) . . . . ?
C12 C11 C23 N5 -18(12) . . . . ?
C1 C22 C24 N6 105(6) . . . . ?
C21 C22 C24 N6 -127(6) . . . . ?
C25 C22 C24 N6 -13(7) . . . . ?
C24 C22 C25 C26 55.9(6) . . . . ?
C1 C22 C25 C26 -61.8(6) . . . . ?
C21 C22 C25 C26 171.3(5) . . . . ?
C22 C25 C26 C27 164.9(5) . . . . ?
C25 C26 C27 C28 -177.8(5) . . . . ?
C2 C1 N1 C5 -1.9(8) . . . . ?
C22 C1 N1 C5 170.6(4) . . . . ?
C2 C1 N1 Co1 169.2(4) . . . . ?
C22 C1 N1 Co1 -18.2(7) . . . . ?
C4 C5 N1 C1 1.6(8) . . . . ?
C6 C5 N1 C1 -178.9(5) . . . . ?
C4 C5 N1 Co1 -170.9(4) . . . . ?
C6 C5 N1 Co1 8.6(6) . . . . ?
N3 Co1 N1 C1 -88(2) . . . . ?
N2 Co1 N1 C1 -178.5(5) . . . . ?
N4 Co1 N1 C1 -4.6(5) . . . . ?
Br1 Co1 N1 C1 91.3(4) . . . . ?
N3 Co1 N1 C5 84(2) . . . . ?
N2 Co1 N1 C5 -7.0(4) . . . . ?
N4 Co1 N1 C5 167.0(4) . . . . ?
Br1 Co1 N1 C5 -97.2(3) . . . . ?
C9 C10 N2 C6 -1.7(7) . . . . ?
C11 C10 N2 C6 178.4(5) . . . . ?
C9 C10 N2 Co1 -179.8(4) . . . . ?
C11 C10 N2 Co1 0.3(7) . . . . ?
C7 C6 N2 C10 2.7(8) . . . . ?
C5 C6 N2 C10 -178.4(5) . . . . ?
C7 C6 N2 Co1 -179.0(4) . . . . ?
C5 C6 N2 Co1 -0.1(6) . . . . ?
N3 Co1 N2 C10 7.6(5) . . . . ?
N4 Co1 N2 C10 95.6(19) . . . . ?
N1 Co1 N2 C10 -178.0(4) . . . . ?
Br1 Co1 N2 C10 -78.7(4) . . . . ?
N3 Co1 N2 C6 -170.6(4) . . . . ?
N4 Co1 N2 C6 -82.6(19) . . . . ?
N1 Co1 N2 C6 3.8(4) . . . . ?
Br1 Co1 N2 C6 103.1(3) . . . . ?
C13 C12 N3 C16 3.9(8) . . . . ?
C11 C12 N3 C16 -175.3(5) . . . . ?
C13 C12 N3 Co1 -174.3(4) . . . . ?
C11 C12 N3 Co1 6.5(8) . . . . ?
C15 C16 N3 C12 -0.5(8) . . . . ?
C17 C16 N3 C12 -179.9(4) . . . . ?
C15 C16 N3 Co1 177.9(4) . . . . ?
C17 C16 N3 Co1 -1.6(6) . . . . ?
N2 Co1 N3 C12 -11.1(5) . . . . ?
N4 Co1 N3 C12 175.0(5) . . . . ?
N1 Co1 N3 C12 -101.5(19) . . . . ?
Br1 Co1 N3 C12 79.6(4) . . . . ?
N2 Co1 N3 C16 170.7(4) . . . . ?
N4 Co1 N3 C16 -3.2(4) . . . . ?
N1 Co1 N3 C16 80(2) . . . . ?
Br1 Co1 N3 C16 -98.6(4) . . . . ?
C18 C17 N4 C21 0.1(8) . . . . ?
C16 C17 N4 C21 179.4(5) . . . . ?
C18 C17 N4 Co1 170.2(4) . . . . ?
C16 C17 N4 Co1 -10.5(6) . . . . ?
C20 C21 N4 C17 1.2(8) . . . . ?
C22 C21 N4 C17 -169.2(5) . . . . ?
C20 C21 N4 Co1 -167.2(4) . . . . ?
C22 C21 N4 Co1 22.4(7) . . . . ?
N3 Co1 N4 C17 7.8(4) . . . . ?
N2 Co1 N4 C17 -80.7(19) . . . . ?
N1 Co1 N4 C17 -166.6(4) . . . . ?
Br1 Co1 N4 C17 93.5(3) . . . . ?
N3 Co1 N4 C21 176.7(5) . . . . ?
N2 Co1 N4 C21 88.2(19) . . . . ?
N1 Co1 N4 C21 2.3(5) . . . . ?
Br1 Co1 N4 C21 -97.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.109
