# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1506120'
_audit_update_record             
;
2016-09-23 deposited with the CCDC.
2017-07-13 downloaded from the CCDC.
;
_audit_creation_date             2016-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H30 Br4 Co3 N4 O14'
_chemical_formula_sum            'C34 H30 Br4 Co3 N4 O14'
_chemical_formula_weight         1215.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   19.182(2)
_cell_length_b                   18.751(2)
_cell_length_c                   18.722(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.6144(18)
_cell_angle_gamma                90.00
_cell_volume                     6169.9(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2119
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.6120
_cell_measurement_theta_min      3.7770
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  0.5187
_exptl_absorpt_correction_T_min  0.4464
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35080
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.16
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7713
_reflns_number_total             11495
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0843P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1496
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Br3') \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Br2(0.8) Br3(0.7) Br2'(0.2) Br3'(0.3)
4.a Riding coordinates:
 O14(H14A,H14B), O13(H13A,H13B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C19(H19), C18(H18), C17(H17), C16(H16),
 C21(H21), C24(H24), C30(H30), C28(H28)
4.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C32(H32A,H32B,H32C)
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.016 1225 415 ' '
2 0.000 0.500 -0.004 1224 415 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.31006(3) 0.75299(3) -0.13044(3) 0.03036(16) Uani 1 d . . . .
Br2 Br 0.05325(13) 0.84933(12) -0.08315(14) 0.0617(7) Uani 0.80 d A 1 . .
Br3 Br 1.12948(9) 0.82403(9) 0.22358(10) 0.0589(5) Uani 0.70 d B 1 . .
Br4 Br 0.85916(3) 0.74012(4) 0.25195(3) 0.0489(2) Uani 1 d B . . .
Br2' Br 0.0491(4) 0.8147(5) -0.0772(4) 0.056(2) Uani 0.20 d A 2 . .
Br3' Br 1.12845(19) 0.7792(3) 0.2069(2) 0.0892(16) Uani 0.30 d B 2 . U
C1 C 0.3134(3) 0.7860(3) 0.0194(3) 0.0235(12) Uani 1 d A . . .
C2 C 0.2661(3) 0.7824(3) -0.0608(3) 0.0243(12) Uani 1 d . . . .
C3 C 0.1910(3) 0.7982(3) -0.0896(3) 0.0369(15) Uani 1 d A . . .
H3 H 0.1616 0.7939 -0.1428 0.044 Uiso 1 calc . . R .
C4 C 0.1580(3) 0.8208(4) -0.0402(3) 0.0396(16) Uani 1 d . . . .
C5 C 0.1996(3) 0.8221(3) 0.0392(3) 0.0367(15) Uani 1 d A . . .
H5 H 0.1761 0.8339 0.0725 0.044 Uiso 1 calc . . R .
C6 C 0.2773(3) 0.8055(3) 0.0697(3) 0.0243(12) Uani 1 d . . . .
C7 C 0.3157(3) 0.8045(3) 0.1551(3) 0.0264(12) Uani 1 d A . . .
H7 H 0.2875 0.8172 0.1837 0.032 Uiso 1 calc . . R .
C8 C 0.4760(3) 0.7555(3) 0.3157(3) 0.0251(13) Uani 1 d . . . .
H8A H 0.4937 0.7680 0.3704 0.030 Uiso 1 calc . . R .
H8B H 0.5124 0.7745 0.2965 0.030 Uiso 1 calc . . R .
C9 C 0.4746(3) 0.6762(3) 0.3085(3) 0.0309(13) Uani 1 d . . . .
H9A H 0.5255 0.6585 0.3388 0.037 Uiso 1 calc . . R .
H9B H 0.4416 0.6575 0.3321 0.037 Uiso 1 calc . . R .
C10 C 0.5194(3) 0.6219(3) 0.1629(3) 0.0248(12) Uani 1 d A . . .
H10 H 0.5111 0.5760 0.1768 0.030 Uiso 1 calc . . R .
C11 C 0.5583(3) 0.6280(3) 0.1121(3) 0.0249(12) Uani 1 d . . . .
C20 C 0.5808(3) 0.5627(3) 0.0844(3) 0.0288(13) Uani 1 d . . . .
C19 C 0.5699(3) 0.4942(3) 0.1099(4) 0.0421(16) Uani 1 d . . . .
H19 H 0.5476 0.4909 0.1457 0.051 Uiso 1 calc . . R .
C18 C 0.5905(4) 0.4325(4) 0.0845(4) 0.0521(18) Uani 1 d . . . .
H18 H 0.5816 0.3883 0.1018 0.062 Uiso 1 calc . . R .
C17 C 0.6261(4) 0.4378(4) 0.0306(4) 0.0547(19) Uani 1 d . . . .
H17 H 0.6408 0.3968 0.0123 0.066 Uiso 1 calc . . R .
C16 C 0.6379(4) 0.5018(3) 0.0069(4) 0.0430(16) Uani 1 d . . . .
H16 H 0.6621 0.5041 -0.0273 0.052 Uiso 1 calc . . R .
C15 C 0.6163(3) 0.5658(3) 0.0302(3) 0.0297(13) Uani 1 d . . . .
C14 C 0.6297(3) 0.6359(3) 0.0041(3) 0.0230(12) Uani 1 d . . . .
C13 C 0.6114(2) 0.6985(3) 0.0329(2) 0.0189(11) Uani 1 d A . . .
C12 C 0.5730(2) 0.6941(3) 0.0860(2) 0.0157(10) Uani 1 d A . . .
C21 C 0.6637(3) 0.6389(3) -0.0520(3) 0.0258(12) Uani 1 d . . . .
H21 H 0.6726 0.5955 -0.0710 0.031 Uiso 1 calc . . R .
C22 C 0.6928(3) 0.7175(4) -0.1988(3) 0.0451(18) Uani 1 d . . . .
H22A H 0.6388 0.7081 -0.2262 0.054 Uiso 1 calc . . R .
H22B H 0.7178 0.7006 -0.2315 0.054 Uiso 1 calc . . R .
C23 C 0.7036(3) 0.7958(4) -0.1901(3) 0.0366(15) Uani 1 d . . . .
H23A H 0.6885 0.8166 -0.2415 0.044 Uiso 1 calc . . R .
H23B H 0.6697 0.8145 -0.1676 0.044 Uiso 1 calc . . R .
C24 C 0.8666(3) 0.8154(3) -0.0223(3) 0.0293(13) Uani 1 d . . . .
H24 H 0.8973 0.8281 -0.0480 0.035 Uiso 1 calc . . R .
C25 C 0.9027(3) 0.8058(3) 0.0619(3) 0.0319(14) Uani 1 d . . . .
C30 C 0.9817(3) 0.8138(4) 0.0953(3) 0.054(2) Uani 1 d B . . .
H30 H 1.0072 0.8266 0.0642 0.065 Uiso 1 calc . . R .
C29 C 1.0221(3) 0.8029(5) 0.1740(4) 0.065(2) Uani 1 d . . . .
C28 C 0.9862(3) 0.7785(5) 0.2209(4) 0.066(2) Uani 1 d B . . .
H28 H 1.0140 0.7675 0.2731 0.079 Uiso 1 calc . . R .
C27 C 0.9074(3) 0.7710(4) 0.1872(3) 0.0408(16) Uani 1 d . . . .
C26 C 0.8625(3) 0.7861(3) 0.1081(3) 0.0286(13) Uani 1 d A . . .
C33 C 0.6319(3) 0.9359(3) -0.0482(3) 0.0230(12) Uani 1 d A . . .
C34 C 0.6268(4) 1.0054(3) -0.0893(4) 0.0512(19) Uani 1 d . . . .
H34A H 0.5989 1.0391 -0.0724 0.077 Uiso 1 calc . . GR .
H34B H 0.6012 0.9984 -0.1445 0.077 Uiso 1 calc . . GR .
H34C H 0.6771 1.0234 -0.0773 0.077 Uiso 1 calc . . GR .
C31 C 0.5513(3) 0.9125(3) 0.1919(2) 0.0190(11) Uani 1 d A . . .
C32 C 0.5815(4) 0.9693(3) 0.2533(3) 0.0438(16) Uani 1 d . . . .
H32A H 0.6361 0.9699 0.2734 0.066 Uiso 1 calc . . GR .
H32B H 0.5657 0.9595 0.2948 0.066 Uiso 1 calc . . GR .
H32C H 0.5620 1.0149 0.2308 0.066 Uiso 1 calc . . GR .
Co1 Co 0.46968(3) 0.77338(4) 0.14670(3) 0.01770(17) Uani 1 d A . . .
Co3 Co 0.70845(3) 0.79024(4) -0.02209(3) 0.02031(18) Uani 1 d A . . .
Co2 Co 0.58408(3) 0.84517(4) 0.05987(3) 0.01703(17) Uani 1 d A . . .
N1 N 0.3851(2) 0.7873(2) 0.1924(2) 0.0223(10) Uani 1 d . . . .
N2 N 0.4946(2) 0.6741(2) 0.1914(2) 0.0189(9) Uani 1 d . . . .
N3 N 0.6831(2) 0.6955(3) -0.0786(2) 0.0270(11) Uani 1 d . . . .
N4 N 0.7960(2) 0.8075(2) -0.0628(2) 0.0219(10) Uani 1 d . . . .
O1 O 0.38674(17) 0.77326(19) 0.04424(17) 0.0221(8) Uani 1 d . . . .
O2 O 0.40382(18) 0.7888(2) 0.27402(18) 0.0271(9) Uani 1 d A . . .
O3 O 0.44994(19) 0.6475(2) 0.23154(18) 0.0297(9) Uani 1 d A . . .
O4 O 0.55511(17) 0.75517(18) 0.10881(17) 0.0196(8) Uani 1 d . . . .
O5 O 0.62240(16) 0.76246(18) 0.01244(17) 0.0181(7) Uani 1 d . . . .
O6 O 0.7202(2) 0.6765(2) -0.1286(2) 0.0344(9) Uani 1 d . . . U
O7 O 0.77943(18) 0.8185(2) -0.14293(17) 0.0300(9) Uani 1 d . . . .
O8 O 0.78820(17) 0.78223(19) 0.08154(17) 0.0236(8) Uani 1 d . . . .
O11 O 0.67037(18) 0.8872(2) -0.06342(19) 0.0289(9) Uani 1 d . . . .
O12 O 0.59902(18) 0.9285(2) -0.00362(18) 0.0279(9) Uani 1 d . . . .
O9 O 0.56300(18) 0.91968(18) 0.13175(18) 0.0242(8) Uani 1 d . . . .
O10 O 0.51664(18) 0.86013(19) 0.20617(18) 0.0262(8) Uani 1 d . . . .
O14 O 0.47350(17) 0.83984(19) -0.02241(17) 0.0243(8) Uani 1 d . . . .
H14A H 0.4647 0.7936 -0.0465 0.036 Uiso 1 d A . R .
H14B H 0.4390 0.8473 0.0025 0.036 Uiso 1 d . . R .
O13 O 0.69858(17) 0.8533(2) 0.14317(17) 0.0266(8) Uani 1 d . . . .
H13A H 0.7224 0.8153 0.1425 0.040 Uiso 1 d A . R .
H13B H 0.7276 0.8966 0.1582 0.040 Uiso 1 d . . 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
Br1 C2 1.897(4) . ?
Br2 C4 1.917(6) . ?
Br3 C29 1.931(6) . ?
Br4 C27 1.887(5) . ?
Br2' C4 1.922(9) . ?
Br3' C29 1.932(7) . ?
C1 C2 1.411(6) . ?
C1 C6 1.422(6) . ?
C1 O1 1.315(5) . ?
C2 C3 1.354(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(7) . ?
C4 C5 1.378(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(7) . ?
C6 C7 1.468(6) . ?
C7 H7 0.9300 . ?
C7 N1 1.273(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.494(8) . ?
C8 O2 1.432(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 O3 1.429(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.431(6) . ?
C10 N2 1.293(6) . ?
C11 C20 1.460(7) . ?
C11 C12 1.401(7) . ?
C20 C19 1.415(8) . ?
C20 C15 1.432(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.368(8) . ?
C18 H18 0.9300 . ?
C18 C17 1.430(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.331(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.394(8) . ?
C15 C14 1.460(7) . ?
C14 C13 1.393(7) . ?
C14 C21 1.444(6) . ?
C13 C12 1.458(6) . ?
C13 O5 1.303(6) . ?
C12 O4 1.315(6) . ?
C21 H21 0.9300 . ?
C21 N3 1.290(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.481(9) . ?
C22 O6 1.429(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 O7 1.432(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.457(7) . ?
C24 N4 1.268(6) . ?
C25 C30 1.396(7) . ?
C25 C26 1.418(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.378(8) . ?
C29 C28 1.393(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.392(7) . ?
C27 C26 1.412(7) . ?
C26 O8 1.310(5) . ?
C33 C34 1.498(7) . ?
C33 O11 1.276(6) . ?
C33 O12 1.239(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 C32 1.503(7) . ?
C31 O9 1.239(5) . ?
C31 O10 1.274(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Co1 N1 2.131(4) . ?
Co1 N2 2.018(4) . ?
Co1 O1 1.940(3) . ?
Co1 O4 2.058(3) . ?
Co1 O10 1.973(4) . ?
Co3 N3 2.024(4) . ?
Co3 N4 2.129(4) . ?
Co3 O5 2.066(3) . ?
Co3 O8 1.936(3) . ?
Co3 O11 1.996(4) . ?
Co2 O4 2.099(3) . ?
Co2 O5 2.063(3) . ?
Co2 O12 2.052(3) . ?
Co2 O9 2.089(3) . ?
Co2 O14 2.065(3) . ?
Co2 O13 2.130(3) . ?
N1 O2 1.424(4) . ?
N2 O3 1.437(4) . ?
N3 O6 1.430(5) . ?
N4 O7 1.418(5) . ?
O14 H14A 0.9601 . ?
O14 H14B 0.9600 . ?
O13 H13A 0.8503 . ?
O13 H13B 0.9609 . ?

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
C2 C1 C6 116.2(4) . . ?
O1 C1 C2 120.5(4) . . ?
O1 C1 C6 123.3(4) . . ?
C1 C2 Br1 118.2(3) . . ?
C3 C2 Br1 119.0(4) . . ?
C3 C2 C1 122.8(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 Br2 119.3(4) . . ?
C3 C4 Br2' 117.7(5) . . ?
C5 C4 Br2 120.3(4) . . ?
C5 C4 Br2' 117.7(4) . . ?
C5 C4 C3 120.4(5) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C7 123.6(4) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 115.7(4) . . ?
C6 C7 H7 118.0 . . ?
N1 C7 C6 123.9(4) . . ?
N1 C7 H7 118.0 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
O2 C8 H8A 108.8 . . ?
O2 C8 H8B 108.8 . . ?
O2 C8 C9 114.0(4) . . ?
C8 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
O3 C9 C8 116.9(4) . . ?
O3 C9 H9A 108.1 . . ?
O3 C9 H9B 108.1 . . ?
C11 C10 H10 116.9 . . ?
N2 C10 H10 116.9 . . ?
N2 C10 C11 126.1(5) . . ?
C10 C11 C20 118.5(5) . . ?
C12 C11 C10 122.3(5) . . ?
C12 C11 C20 119.2(4) . . ?
C19 C20 C11 122.5(5) . . ?
C19 C20 C15 116.9(5) . . ?
C15 C20 C11 120.6(5) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 C20 123.3(5) . . ?
C18 C19 H19 118.4 . . ?
C19 C18 H18 120.9 . . ?
C19 C18 C17 118.2(6) . . ?
C17 C18 H18 120.9 . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C17 C16 H16 117.9 . . ?
C17 C16 C15 124.1(5) . . ?
C15 C16 H16 117.9 . . ?
C20 C15 C14 118.0(4) . . ?
C16 C15 C20 118.1(5) . . ?
C16 C15 C14 123.8(4) . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 C21 120.5(5) . . ?
C21 C14 C15 118.0(4) . . ?
C14 C13 C12 119.4(5) . . ?
O5 C13 C14 124.5(4) . . ?
O5 C13 C12 116.0(4) . . ?
C11 C12 C13 121.0(4) . . ?
O4 C12 C11 122.9(4) . . ?
O4 C12 C13 116.1(4) . . ?
C14 C21 H21 116.7 . . ?
N3 C21 C14 126.6(5) . . ?
N3 C21 H21 116.7 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
O6 C22 H22A 108.1 . . ?
O6 C22 H22B 108.1 . . ?
O6 C22 C23 116.7(4) . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
O7 C23 C22 115.2(5) . . ?
O7 C23 H23A 108.5 . . ?
O7 C23 H23B 108.5 . . ?
C25 C24 H24 117.8 . . ?
N4 C24 H24 117.8 . . ?
N4 C24 C25 124.3(4) . . ?
C30 C25 C24 115.5(4) . . ?
C30 C25 C26 120.8(5) . . ?
C26 C25 C24 123.5(4) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.8 . . ?
C30 C29 Br3 121.2(4) . . ?
C30 C29 Br3' 116.4(5) . . ?
C30 C29 C28 121.0(5) . . ?
C28 C29 Br3 117.8(4) . . ?
C28 C29 Br3' 116.7(4) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 C29 117.9(5) . . ?
C27 C28 H28 121.0 . . ?
C28 C27 Br4 117.5(4) . . ?
C28 C27 C26 123.4(5) . . ?
C26 C27 Br4 119.1(4) . . ?
C27 C26 C25 116.1(4) . . ?
O8 C26 C25 123.9(4) . . ?
O8 C26 C27 120.0(4) . . ?
O11 C33 C34 115.6(4) . . ?
O12 C33 C34 119.8(5) . . ?
O12 C33 O11 124.6(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C31 C32 117.6(5) . . ?
O9 C31 O10 125.0(5) . . ?
O10 C31 C32 117.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 Co1 N1 92.23(15) . . ?
N2 Co1 O4 84.30(14) . . ?
O1 Co1 N1 86.70(13) . . ?
O1 Co1 N2 111.89(15) . . ?
O1 Co1 O4 96.30(12) . . ?
O1 Co1 O10 124.54(15) . . ?
O4 Co1 N1 176.07(14) . . ?
O10 Co1 N1 85.48(15) . . ?
O10 Co1 N2 123.21(15) . . ?
O10 Co1 O4 94.86(13) . . ?
N3 Co3 N4 90.29(16) . . ?
N3 Co3 O5 83.56(14) . . ?
O5 Co3 N4 173.79(15) . . ?
O8 Co3 N3 112.58(16) . . ?
O8 Co3 N4 87.17(13) . . ?
O8 Co3 O5 94.39(12) . . ?
O8 Co3 O11 118.60(15) . . ?
O11 Co3 N3 128.47(16) . . ?
O11 Co3 N4 86.63(15) . . ?
O11 Co3 O5 97.86(13) . . ?
O4 Co2 O13 96.53(13) . . ?
O5 Co2 O4 77.63(13) . . ?
O5 Co2 O9 167.01(13) . . ?
O5 Co2 O14 94.54(13) . . ?
O5 Co2 O13 85.89(12) . . ?
O12 Co2 O4 171.21(13) . . ?
O12 Co2 O5 99.60(13) . . ?
O12 Co2 O9 88.37(14) . . ?
O12 Co2 O14 86.84(13) . . ?
O12 Co2 O13 91.55(13) . . ?
O9 Co2 O4 95.92(13) . . ?
O9 Co2 O13 83.63(13) . . ?
O14 Co2 O4 85.08(13) . . ?
O14 Co2 O9 96.14(13) . . ?
O14 Co2 O13 178.38(14) . . ?
C7 N1 Co1 127.5(3) . . ?
C7 N1 O2 110.0(3) . . ?
O2 N1 Co1 121.9(3) . . ?
C10 N2 Co1 126.4(3) . . ?
C10 N2 O3 110.3(4) . . ?
O3 N2 Co1 116.5(3) . . ?
C21 N3 Co3 124.5(3) . . ?
C21 N3 O6 110.0(4) . . ?
O6 N3 Co3 118.9(3) . . ?
C24 N4 Co3 127.6(3) . . ?
C24 N4 O7 110.4(3) . . ?
O7 N4 Co3 121.7(3) . . ?
C1 O1 Co1 133.4(3) . . ?
N1 O2 C8 110.4(3) . . ?
C9 O3 N2 111.8(4) . . ?
C12 O4 Co1 127.1(3) . . ?
C12 O4 Co2 114.2(3) . . ?
Co1 O4 Co2 113.81(16) . . ?
C13 O5 Co3 124.7(3) . . ?
C13 O5 Co2 116.0(3) . . ?
Co2 O5 Co3 114.34(16) . . ?
C22 O6 N3 111.7(4) . . ?
N4 O7 C23 110.5(3) . . ?
C26 O8 Co3 132.7(3) . . ?
C33 O11 Co3 136.0(3) . . ?
C33 O12 Co2 134.6(3) . . ?
C31 O9 Co2 131.7(3) . . ?
C31 O10 Co1 132.5(3) . . ?
Co2 O14 H14A 109.2 . . ?
Co2 O14 H14B 109.4 . . ?
H14A O14 H14B 109.5 . . ?
Co2 O13 H13A 109.4 . . ?
Co2 O13 H13B 125.6 . . ?
H13A O13 H13B 117.5 . . ?

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
C3 H3 Br3' 0.93 2.96 3.795(7) 149.8 4_475
C8 H8B O10 0.97 2.36 3.152(6) 138.7 .
C9 H9B O14 0.97 2.54 3.189(5) 124.1 4_576
C22 H22A O10 0.97 2.52 3.448(7) 159.8 4_575
C22 H22B Br4 0.97 3.06 3.745(6) 128.8 4_575
C22 H22B O13 0.97 2.44 3.286(6) 145.0 4_575
C23 H23B O11 0.97 2.38 3.190(6) 141.2 .
C30 H30 Br2' 0.93 3.07 3.929(9) 155.1 1_655
C28 H28 Br2' 0.93 3.03 3.892(10) 155.1 4_676
C32 H32C O3 0.96 2.62 3.427(7) 142.0 2_655
O14 H14A Br1 0.96 2.85 3.390(3) 116.7 .
O14 H14B O1 0.96 2.04 2.747(4) 128.8 .
O13 H13A Br4 0.85 2.96 3.622(3) 136.2 .
O13 H13A O8 0.85 2.10 2.766(4) 134.3 .

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
Br1 C2 C3 C4 -179.0(5) . . . . ?
Br2 C4 C5 C6 -175.9(5) . . . . ?
Br3 C29 C28 C27 172.8(6) . . . . ?
Br4 C27 C26 C25 -177.1(5) . . . . ?
Br4 C27 C26 O8 3.6(8) . . . . ?
Br2' C4 C5 C6 161.3(5) . . . . ?
Br3' C29 C28 C27 -157.1(6) . . . . ?
C1 C2 C3 C4 1.7(9) . . . . ?
C1 C6 C7 N1 1.3(9) . . . . ?
C2 C1 C6 C5 -1.9(8) . . . . ?
C2 C1 C6 C7 173.2(5) . . . . ?
C2 C1 O1 Co1 179.4(4) . . . . ?
C2 C3 C4 Br2 175.6(5) . . . . ?
C2 C3 C4 Br2' -161.5(5) . . . . ?
C2 C3 C4 C5 -5.0(10) . . . . ?
C3 C4 C5 C6 4.7(10) . . . . ?
C4 C5 C6 C1 -1.3(9) . . . . ?
C4 C5 C6 C7 -176.7(6) . . . . ?
C5 C6 C7 N1 176.6(5) . . . . ?
C6 C1 C2 Br1 -177.6(4) . . . . ?
C6 C1 C2 C3 1.7(8) . . . . ?
C6 C1 O1 Co1 1.0(8) . . . . ?
C6 C7 N1 Co1 11.5(8) . . . . ?
C6 C7 N1 O2 -177.5(5) . . . . ?
C7 N1 O2 C8 167.9(4) . . . . ?
C8 C9 O3 N2 56.2(5) . . . . ?
C9 C8 O2 N1 -73.4(5) . . . . ?
C10 C11 C20 C19 -4.2(8) . . . . ?
C10 C11 C20 C15 176.7(5) . . . . ?
C10 C11 C12 C13 -178.7(4) . . . . ?
C10 C11 C12 O4 3.0(7) . . . . ?
C10 N2 O3 C9 128.6(4) . . . . ?
C11 C10 N2 Co1 22.9(7) . . . . ?
C11 C10 N2 O3 172.5(4) . . . . ?
C11 C20 C19 C18 179.9(6) . . . . ?
C11 C20 C15 C16 178.8(5) . . . . ?
C11 C20 C15 C14 0.3(8) . . . . ?
C11 C12 O4 Co1 -26.5(6) . . . . ?
C11 C12 O4 Co2 -180.0(3) . . . . ?
C20 C11 C12 C13 -1.0(7) . . . . ?
C20 C11 C12 O4 -179.4(4) . . . . ?
C20 C19 C18 C17 1.2(10) . . . . ?
C20 C15 C14 C13 2.4(7) . . . . ?
C20 C15 C14 C21 -178.4(5) . . . . ?
C19 C20 C15 C16 -0.3(8) . . . . ?
C19 C20 C15 C14 -178.7(5) . . . . ?
C19 C18 C17 C16 -0.1(10) . . . . ?
C18 C17 C16 C15 -1.3(11) . . . . ?
C17 C16 C15 C20 1.5(10) . . . . ?
C17 C16 C15 C14 179.8(6) . . . . ?
C16 C15 C14 C13 -175.9(5) . . . . ?
C16 C15 C14 C21 3.3(8) . . . . ?
C15 C20 C19 C18 -1.0(9) . . . . ?
C15 C14 C13 C12 -4.4(7) . . . . ?
C15 C14 C13 O5 179.5(4) . . . . ?
C15 C14 C21 N3 -176.3(5) . . . . ?
C14 C13 C12 C11 3.7(7) . . . . ?
C14 C13 C12 O4 -177.8(4) . . . . ?
C14 C13 O5 Co3 -29.9(6) . . . . ?
C14 C13 O5 Co2 176.6(4) . . . . ?
C14 C21 N3 Co3 24.5(7) . . . . ?
C14 C21 N3 O6 175.6(4) . . . . ?
C13 C14 C21 N3 2.9(8) . . . . ?
C13 C12 O4 Co1 155.1(3) . . . . ?
C13 C12 O4 Co2 1.6(5) . . . . ?
C12 C11 C20 C19 178.0(5) . . . . ?
C12 C11 C20 C15 -1.0(7) . . . . ?
C12 C13 O5 Co3 153.8(3) . . . . ?
C12 C13 O5 Co2 0.4(5) . . . . ?
C21 C14 C13 C12 176.4(4) . . . . ?
C21 C14 C13 O5 0.3(7) . . . . ?
C21 N3 O6 C22 134.9(4) . . . . ?
C22 C23 O7 N4 -75.3(5) . . . . ?
C23 C22 O6 N3 61.1(6) . . . . ?
C24 C25 C30 C29 -177.2(7) . . . . ?
C24 C25 C26 C27 172.9(6) . . . . ?
C24 C25 C26 O8 -7.8(9) . . . . ?
C24 N4 O7 C23 168.2(5) . . . . ?
C25 C24 N4 Co3 7.4(8) . . . . ?
C25 C24 N4 O7 -178.2(5) . . . . ?
C25 C30 C29 Br3 -172.9(6) . . . . ?
C25 C30 C29 Br3' 156.9(6) . . . . ?
C25 C30 C29 C28 4.9(13) . . . . ?
C25 C26 O8 Co3 6.9(8) . . . . ?
C30 C25 C26 C27 -4.0(9) . . . . ?
C30 C25 C26 O8 175.4(6) . . . . ?
C30 C29 C28 C27 -5.1(13) . . . . ?
C29 C28 C27 Br4 -178.5(6) . . . . ?
C29 C28 C27 C26 0.7(12) . . . . ?
C28 C27 C26 C25 3.7(10) . . . . ?
C28 C27 C26 O8 -175.7(6) . . . . ?
C27 C26 O8 Co3 -173.7(4) . . . . ?
C26 C25 C30 C29 -0.1(11) . . . . ?
C34 C33 O11 Co3 171.6(4) . . . . ?
C34 C33 O12 Co2 176.1(4) . . . . ?
C32 C31 O9 Co2 145.3(4) . . . . ?
C32 C31 O10 Co1 -178.6(4) . . . . ?
Co1 N1 O2 C8 -20.5(5) . . . . ?
Co1 N2 O3 C9 -78.4(4) . . . . ?
Co3 N3 O6 C22 -72.2(4) . . . . ?
Co3 N4 O7 C23 -17.0(5) . . . . ?
N1 Co1 N2 C10 150.4(4) . . . . ?
N1 Co1 N2 O3 2.4(3) . . . . ?
N1 Co1 O1 C1 7.4(4) . . . . ?
N1 Co1 O10 C31 -143.3(4) . . . . ?
N2 C10 C11 C20 -178.7(5) . . . . ?
N2 C10 C11 C12 -1.1(8) . . . . ?
N2 Co1 N1 C7 -125.4(5) . . . . ?
N2 Co1 N1 O2 64.6(4) . . . . ?
N2 Co1 O1 C1 98.5(4) . . . . ?
N2 Co1 O4 C12 33.9(3) . . . . ?
N2 Co1 O4 Co2 -172.48(17) . . . . ?
N2 Co1 O10 C31 127.0(4) . . . . ?
N3 Co3 N4 C24 -119.3(5) . . . . ?
N3 Co3 N4 O7 66.9(4) . . . . ?
N3 Co3 O5 C13 40.2(3) . . . . ?
N3 Co3 O5 Co2 -165.95(18) . . . . ?
N3 Co3 O8 C26 88.7(5) . . . . ?
N3 Co3 O11 C33 118.2(5) . . . . ?
N4 C24 C25 C30 177.2(6) . . . . ?
N4 C24 C25 C26 0.3(9) . . . . ?
N4 Co3 N3 C21 142.2(4) . . . . ?
N4 Co3 N3 O6 -6.5(3) . . . . ?
N4 Co3 O8 C26 -0.5(5) . . . . ?
N4 Co3 O11 C33 -154.1(5) . . . . ?
O1 C1 C2 Br1 3.9(7) . . . . ?
O1 C1 C2 C3 -176.8(5) . . . . ?
O1 C1 C6 C5 176.6(5) . . . . ?
O1 C1 C6 C7 -8.3(8) . . . . ?
O1 Co1 N1 C7 -13.6(5) . . . . ?
O1 Co1 N1 O2 176.4(4) . . . . ?
O1 Co1 N2 C10 63.1(4) . . . . ?
O1 Co1 N2 O3 -84.9(3) . . . . ?
O1 Co1 O4 C12 -77.6(3) . . . . ?
O1 Co1 O4 Co2 76.05(17) . . . . ?
O1 Co1 O10 C31 -60.4(5) . . . . ?
O2 C8 C9 O3 58.5(5) . . . . ?
O4 Co1 N2 C10 -31.5(4) . . . . ?
O4 Co1 N2 O3 -179.4(3) . . . . ?
O4 Co1 O1 C1 -175.1(4) . . . . ?
O4 Co1 O10 C31 40.7(4) . . . . ?
O4 Co2 O5 C13 0.3(3) . . . . ?
O4 Co2 O5 Co3 -155.86(17) . . . . ?
O4 Co2 O9 C31 11.7(4) . . . . ?
O5 C13 C12 C11 -179.8(4) . . . . ?
O5 C13 C12 O4 -1.4(6) . . . . ?
O5 Co3 N3 C21 -36.9(4) . . . . ?
O5 Co3 N3 O6 174.4(3) . . . . ?
O5 Co3 O8 C26 173.5(5) . . . . ?
O5 Co3 O11 C33 30.2(5) . . . . ?
O5 Co2 O4 C12 -1.1(3) . . . . ?
O5 Co2 O4 Co1 -158.18(17) . . . . ?
O5 Co2 O12 C33 -11.3(5) . . . . ?
O5 Co2 O9 C31 -47.7(8) . . . . ?
O6 C22 C23 O7 51.2(6) . . . . ?
O8 Co3 N3 C21 55.2(4) . . . . ?
O8 Co3 N3 O6 -93.5(3) . . . . ?
O8 Co3 N4 C24 -6.7(5) . . . . ?
O8 Co3 N4 O7 179.5(4) . . . . ?
O8 Co3 O5 C13 -72.0(3) . . . . ?
O8 Co3 O5 Co2 81.79(17) . . . . ?
O8 Co3 O11 C33 -69.2(5) . . . . ?
O11 C33 O12 Co2 -3.0(8) . . . . ?
O11 Co3 N3 C21 -131.8(4) . . . . ?
O11 Co3 N3 O6 79.4(3) . . . . ?
O11 Co3 N4 C24 112.2(5) . . . . ?
O11 Co3 N4 O7 -61.6(4) . . . . ?
O11 Co3 O5 C13 168.3(3) . . . . ?
O11 Co3 O5 Co2 -37.90(17) . . . . ?
O11 Co3 O8 C26 -85.1(5) . . . . ?
O12 C33 O11 Co3 -9.2(8) . . . . ?
O12 Co2 O5 C13 -171.2(3) . . . . ?
O12 Co2 O5 Co3 32.65(17) . . . . ?
O12 Co2 O9 C31 -176.0(4) . . . . ?
O9 C31 O10 Co1 0.3(7) . . . . ?
O9 Co2 O4 C12 -169.6(3) . . . . ?
O9 Co2 O4 Co1 33.26(16) . . . . ?
O9 Co2 O5 C13 61.6(7) . . . . ?
O9 Co2 O5 Co3 -94.6(6) . . . . ?
O9 Co2 O12 C33 158.3(4) . . . . ?
O10 C31 O9 Co2 -33.6(7) . . . . ?
O10 Co1 N1 C7 111.5(5) . . . . ?
O10 Co1 N1 O2 -58.5(3) . . . . ?
O10 Co1 N2 C10 -123.5(4) . . . . ?
O10 Co1 N2 O3 88.5(3) . . . . ?
O10 Co1 O1 C1 -74.8(5) . . . . ?
O10 Co1 O4 C12 156.9(3) . . . . ?
O10 Co1 O4 Co2 -49.54(17) . . . . ?
O14 Co2 O4 C12 94.7(3) . . . . ?
O14 Co2 O4 Co1 -62.42(16) . . . . ?
O14 Co2 O5 C13 -83.6(3) . . . . ?
O14 Co2 O5 Co3 120.20(16) . . . . ?
O14 Co2 O12 C33 -105.4(4) . . . . ?
O14 Co2 O9 C31 97.4(4) . . . . ?
O13 Co2 O4 C12 -85.4(3) . . . . ?
O13 Co2 O4 Co1 117.50(15) . . . . ?
O13 Co2 O5 C13 97.9(3) . . . . ?
O13 Co2 O5 Co3 -58.24(16) . . . . ?
O13 Co2 O12 C33 74.8(4) . . . . ?
O13 Co2 O9 C31 -84.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_d656-sr
_database_code_depnum_ccdc_archive 'CCDC 1508735'
_audit_update_record             
;
2016-10-07 deposited with the CCDC.
2017-07-13 downloaded from the CCDC.
;
_audit_creation_date             2015-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 Br4 Co3 N4 O14, 2(C H Cl3)'
_chemical_formula_sum            'C38 H36 Br4 Cl6 Co3 N4 O14'
_chemical_formula_weight         1481.84
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.008 0.500 0.508 833 190 ' '

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5421(10)
_cell_length_b                   14.8347(13)
_cell_length_c                   17.3221(18)
_cell_angle_alpha                113.715(9)
_cell_angle_beta                 90.013(7)
_cell_angle_gamma                108.037(7)
_cell_volume                     3219.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3253
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0460
_cell_measurement_theta_min      3.6580
_exptl_absorpt_coefficient_mu    3.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21805
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    ?
_reflns_Friedel_fraction_max     ?
_reflns_number_gt                6203
_reflns_number_total             12621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12621
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13
 0.85 with sigma of 0.01
 O14-H14
 0.85 with sigma of 0.01
 C36-H13
 1.915447 with sigma of 0.02
 Co2-H13
 2.788011 with sigma of 0.02
 C35-H14
 1.894763 with sigma of 0.02
 Co2-H14
 2.75527 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C38(H38), C37(H37)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C16(H16), C17(H17), C18(H18), C19(H19),
 C21(H21), C24(H24), C28(H28), C30(H30)
3.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.37667(7) 0.75694(8) 0.33498(6) 0.0728(3) Uani 1 1 d . . . . .
Br2 Br -0.01535(7) 0.52326(10) 0.19006(8) 0.0957(4) Uani 1 1 d . . . . .
Br3 Br 1.29807(7) 1.44856(9) 0.29769(7) 0.0864(4) Uani 1 1 d . . . . .
Br4 Br 0.89875(7) 1.24088(7) 0.16546(6) 0.0732(3) Uani 1 1 d . . . . .
Co1 Co 0.43847(7) 0.85361(7) 0.09799(6) 0.0386(3) Uani 1 1 d . . . . .
Co2 Co 0.67453(7) 0.89046(7) 0.18582(6) 0.0352(2) Uani 1 1 d D . . . .
Co3 Co 0.85228(7) 1.07706(7) 0.36247(6) 0.0382(3) Uani 1 1 d . . . . .
O1 O 0.3844(4) 0.7934(4) 0.1756(3) 0.0523(14) Uani 1 1 d . . . . .
O2 O 0.2842(4) 0.7691(4) -0.0619(3) 0.0537(14) Uani 1 1 d . . . . .
O3 O 0.3339(3) 0.9835(4) 0.0647(3) 0.0494(13) Uani 1 1 d . . . . .
O4 O 0.5676(3) 0.9560(3) 0.1796(3) 0.0354(11) Uani 1 1 d . . . . .
O5 O 0.7101(3) 1.0213(3) 0.3025(3) 0.0351(11) Uani 1 1 d . . . . .
O6 O 0.8617(4) 1.2237(4) 0.5459(3) 0.0546(14) Uani 1 1 d . . . . .
O7 O 1.0149(4) 1.1282(4) 0.5061(3) 0.0500(13) Uani 1 1 d . . . . .
O8 O 0.9045(4) 1.1502(4) 0.2928(3) 0.0481(13) Uani 1 1 d . . . . .
O9 O 0.6469(4) 0.7853(4) 0.0591(3) 0.0511(13) Uani 1 1 d . . . . .
O10 O 0.5053(4) 0.7841(4) 0.0065(3) 0.0553(14) Uani 1 1 d . . . . .
O11 O 0.8631(4) 0.9377(4) 0.3321(3) 0.0500(13) Uani 1 1 d . . . . .
O12 O 0.7654(4) 0.8209(4) 0.2107(3) 0.0500(13) Uani 1 1 d . . . . .
O13 O 0.7887(3) 0.9895(4) 0.1495(3) 0.0438(12) Uani 1 1 d D . . . .
H13 H 0.815(3) 1.0565(9) 0.175(3) 0.066 Uiso 1 1 d DR . . . .
O14 O 0.5642(4) 0.7873(4) 0.2201(4) 0.0558(14) Uani 1 1 d D . . . .
H14 H 0.510(2) 0.794(2) 0.236(4) 0.084 Uiso 1 1 d DR . . . .
N1 N 0.3017(4) 0.7683(5) 0.0184(4) 0.0417(14) Uani 1 1 d . . . . .
N2 N 0.4175(4) 0.9891(5) 0.1131(4) 0.0413(14) Uani 1 1 d . . . . .
N3 N 0.7998(4) 1.1614(4) 0.4663(3) 0.0430(15) Uani 1 1 d . . . . .
N4 N 0.9935(5) 1.1479(5) 0.4361(4) 0.0434(15) Uani 1 1 d . . . . .
C1 C 0.2962(5) 0.7343(6) 0.1765(5) 0.0425(18) Uani 1 1 d . . . . .
C2 C 0.2746(6) 0.7090(6) 0.2459(4) 0.0473(19) Uani 1 1 d . . . . .
C3 C 0.1856(6) 0.6482(6) 0.2497(5) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.1751 0.6333 0.2969 0.065 Uiso 1 1 calc R . . . .
C4 C 0.1092(6) 0.6073(6) 0.1832(6) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.1249(6) 0.6297(6) 0.1134(5) 0.052(2) Uani 1 1 d . . . . .
H5 H 0.0743 0.6023 0.0688 0.062 Uiso 1 1 calc R . . . .
C6 C 0.2161(5) 0.6932(6) 0.1097(5) 0.0447(18) Uani 1 1 d . . . . .
C7 C 0.2257(5) 0.7129(5) 0.0345(4) 0.0401(17) Uani 1 1 d . . . . .
H7 H 0.1704 0.6817 -0.0061 0.048 Uiso 1 1 calc R . . . .
C8 C 0.3565(6) 0.8499(7) -0.0723(5) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.3534 0.8345 -0.1324 0.062 Uiso 1 1 calc R . . . .
H8B H 0.4202 0.8525 -0.0529 0.062 Uiso 1 1 calc R . . . .
C9 C 0.3456(6) 0.9558(7) -0.0238(5) 0.052(2) Uani 1 1 d . . . . .
H9A H 0.4027 1.0088 -0.0269 0.063 Uiso 1 1 calc R . . . .
H9B H 0.2894 0.9577 -0.0525 0.063 Uiso 1 1 calc R . . . .
C10 C 0.4432(5) 1.0722(6) 0.1823(5) 0.0385(17) Uani 1 1 d . . . . .
H10 H 0.4104 1.1189 0.1884 0.046 Uiso 1 1 calc R . . . .
C11 C 0.5155(5) 1.1021(5) 0.2511(4) 0.0338(16) Uani 1 1 d . . . . .
C12 C 0.5756(4) 1.0438(5) 0.2461(4) 0.0303(15) Uani 1 1 d . . . . .
C13 C 0.6530(5) 1.0783(5) 0.3163(4) 0.0315(15) Uani 1 1 d . . . . .
C14 C 0.6622(5) 1.1679(5) 0.3901(4) 0.0338(15) Uani 1 1 d . . . . .
C15 C 0.5998(5) 1.2287(5) 0.3981(4) 0.0403(17) Uani 1 1 d . . . . .
C16 C 0.6061(6) 1.3188(6) 0.4717(5) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.6550 1.3425 0.5169 0.068 Uiso 1 1 calc R . . . .
C17 C 0.5435(6) 1.3729(6) 0.4794(5) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.5489 1.4310 0.5298 0.072 Uiso 1 1 calc R . . . .
C18 C 0.4706(6) 1.3408(7) 0.4112(6) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.4282 1.3778 0.4158 0.076 Uiso 1 1 calc R . . . .
C19 C 0.4633(6) 1.2542(6) 0.3379(5) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.4158 1.2336 0.2925 0.062 Uiso 1 1 calc R . . . .
C20 C 0.5258(5) 1.1947(5) 0.3290(4) 0.0378(16) Uani 1 1 d . . . . .
C21 C 0.7341(5) 1.2002(6) 0.4637(4) 0.0406(17) Uani 1 1 d . . . . .
H21 H 0.7313 1.2548 0.5137 0.049 Uiso 1 1 calc R . . . .
C22 C 0.8795(6) 1.1609(6) 0.5852(5) 0.053(2) Uani 1 1 d . . . . .
H22A H 0.8175 1.1226 0.5962 0.064 Uiso 1 1 calc R . . . .
H22B H 0.9200 1.2072 0.6398 0.064 Uiso 1 1 calc R . . . .
C23 C 0.9278(5) 1.0841(6) 0.5350(5) 0.0473(19) Uani 1 1 d . . . . .
H23A H 0.9433 1.0522 0.5700 0.057 Uiso 1 1 calc R . . . .
H23B H 0.8818 1.0291 0.4859 0.057 Uiso 1 1 calc R . . . .
C24 C 1.0683(6) 1.2075(6) 0.4224(5) 0.0479(19) Uani 1 1 d . . . . .
H24 H 1.1260 1.2302 0.4585 0.057 Uiso 1 1 calc R . . . .
C25 C 1.0734(5) 1.2436(6) 0.3570(4) 0.0445(18) Uani 1 1 d . . . . .
C26 C 0.9904(5) 1.2167(6) 0.2974(4) 0.0432(18) Uani 1 1 d . . . . .
C27 C 1.0058(6) 1.2663(6) 0.2422(5) 0.053(2) Uani 1 1 d . . . . .
C28 C 1.0947(6) 1.3335(6) 0.2405(5) 0.055(2) Uani 1 1 d . . . . .
H28 H 1.1013 1.3637 0.2021 0.065 Uiso 1 1 calc R . . . .
C29 C 1.1742(6) 1.3551(6) 0.2972(5) 0.056(2) Uani 1 1 d . . . . .
C30 C 1.1634(6) 1.3140(6) 0.3570(5) 0.0502(19) Uani 1 1 d . . . . .
H30 H 1.2163 1.3334 0.3975 0.060 Uiso 1 1 calc R . . . .
C31 C 0.5867(7) 0.7700(6) -0.0002(5) 0.055(2) Uani 1 1 d . . . . .
C32 C 0.6091(9) 0.7209(11) -0.0902(5) 0.112(4) Uani 1 1 d . . . . .
H32A H 0.6057 0.6504 -0.1040 0.167 Uiso 1 1 calc GR . . . .
H32B H 0.6736 0.7607 -0.0942 0.167 Uiso 1 1 calc GR . . . .
H32C H 0.5623 0.7207 -0.1294 0.167 Uiso 1 1 calc GR . . . .
C33 C 0.8230(6) 0.8465(6) 0.2749(5) 0.0486(19) Uani 1 1 d . . . . .
C34 C 0.8490(8) 0.7616(7) 0.2843(6) 0.091(4) Uani 1 1 d . . . . .
H34A H 0.7958 0.6966 0.2567 0.136 Uiso 1 1 calc GR . . . .
H34B H 0.8615 0.7780 0.3436 0.136 Uiso 1 1 calc GR . . . .
H34C H 0.9064 0.7553 0.2584 0.136 Uiso 1 1 calc GR . . . .
C35 C 0.5522(8) 0.6793(7) 0.1905(8) 0.101(4) Uani 1 1 d D . . . .
H35A H 0.5306 0.6444 0.1302 0.151 Uiso 1 1 calc GR . . . .
H35B H 0.5045 0.6485 0.2191 0.151 Uiso 1 1 calc GR . . . .
H35C H 0.6135 0.6722 0.2022 0.151 Uiso 1 1 calc GR . . . .
C36 C 0.8569(7) 0.9523(8) 0.0965(6) 0.077(3) Uani 1 1 d D . . . .
H36A H 0.8703 0.9847 0.0578 0.115 Uiso 1 1 calc GR . . . .
H36B H 0.8295 0.8778 0.0649 0.115 Uiso 1 1 calc GR . . . .
H36C H 0.9165 0.9696 0.1316 0.115 Uiso 1 1 calc GR . . . .
Cl4 Cl 1.0755(5) 0.9247(8) 0.2323(4) 0.321(5) Uani 1 1 d . . . . .
Cl5 Cl 1.1657(4) 1.0835(4) 0.1804(4) 0.216(3) Uani 1 1 d . . . . .
Cl6 Cl 1.0818(3) 0.8789(4) 0.0610(3) 0.1624(16) Uani 1 1 d . . . . .
C38 C 1.1476(10) 0.9585(11) 0.1609(9) 0.138(5) Uani 1 1 d . . . . .
H38 H 1.2102 0.9475 0.1649 0.166 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6010(5) 0.9797(4) 0.5788(5) 0.261(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7337(3) 0.8767(5) 0.5640(5) 0.224(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6342(4) 0.8741(6) 0.4248(4) 0.262(3) Uani 1 1 d . . . . .
C37 C 0.6301(8) 0.8745(11) 0.5226(9) 0.119(5) Uani 1 1 d . . . . .
H37 H 0.5773 0.8121 0.5187 0.143 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
Br1 C2 1.885(7) . ?
Br2 C4 1.889(8) . ?
Br3 C29 1.900(8) . ?
Br4 C27 1.888(7) . ?
Co1 O1 1.937(4) . ?
Co1 O4 2.083(5) . ?
Co1 O10 1.956(5) . ?
Co1 N1 2.120(6) . ?
Co1 N2 2.039(6) . ?
Co2 O4 2.096(4) . ?
Co2 O5 2.084(5) . ?
Co2 O9 2.067(5) . ?
Co2 O12 2.050(4) . ?
Co2 O13 2.132(5) . ?
Co2 O14 2.116(5) . ?
Co3 O5 2.071(4) . ?
Co3 O8 1.938(5) . ?
Co3 O11 1.976(5) . ?
Co3 N3 2.040(6) . ?
Co3 N4 2.130(6) . ?
O1 C1 1.314(8) . ?
O2 N1 1.420(6) . ?
O2 C8 1.402(9) . ?
O3 N2 1.438(6) . ?
O3 C9 1.444(8) . ?
O4 C12 1.318(7) . ?
O5 C13 1.316(7) . ?
O6 N3 1.423(7) . ?
O6 C22 1.435(7) . ?
O7 N4 1.412(6) . ?
O7 C23 1.425(8) . ?
O8 C26 1.309(8) . ?
O9 C31 1.249(9) . ?
O10 C31 1.262(9) . ?
O11 C33 1.259(9) . ?
O12 C33 1.242(8) . ?
O13 H13 0.861(10) . ?
O13 C36 1.435(9) . ?
O14 H14 0.860(9) . ?
O14 C35 1.424(10) . ?
N1 C7 1.265(8) . ?
N2 C10 1.273(8) . ?
N3 C21 1.267(8) . ?
N4 C24 1.263(9) . ?
C1 C2 1.406(9) . ?
C1 C6 1.436(9) . ?
C2 C3 1.348(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(11) . ?
C4 C5 1.379(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(10) . ?
C6 C7 1.443(9) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.514(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.418(9) . ?
C11 C12 1.388(8) . ?
C11 C20 1.453(9) . ?
C12 C13 1.466(8) . ?
C13 C14 1.393(9) . ?
C14 C15 1.436(8) . ?
C14 C21 1.465(9) . ?
C15 C16 1.404(10) . ?
C15 C20 1.423(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.419(9) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.499(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9300 . ?
C24 C25 1.427(9) . ?
C25 C26 1.433(9) . ?
C25 C30 1.399(10) . ?
C26 C27 1.404(9) . ?
C27 C28 1.375(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(10) . ?
C29 C30 1.385(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.518(10) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.488(9) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Cl4 C38 1.749(13) . ?
Cl5 C38 1.678(14) . ?
Cl6 C38 1.720(15) . ?
C38 H38 0.9800 . ?
Cl1 C37 1.659(14) . ?
Cl2 C37 1.653(10) . ?
Cl3 C37 1.693(12) . ?
C37 H37 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O4 95.11(19) . . ?
O1 Co1 O10 121.3(2) . . ?
O1 Co1 N1 87.6(2) . . ?
O1 Co1 N2 116.9(2) . . ?
O4 Co1 N1 171.96(19) . . ?
O10 Co1 O4 94.0(2) . . ?
O10 Co1 N1 91.1(2) . . ?
O10 Co1 N2 121.7(2) . . ?
N2 Co1 O4 82.9(2) . . ?
N2 Co1 N1 89.1(2) . . ?
O4 Co2 O13 97.31(17) . . ?
O4 Co2 O14 84.94(17) . . ?
O5 Co2 O4 77.59(17) . . ?
O5 Co2 O13 83.52(18) . . ?
O5 Co2 O14 98.0(2) . . ?
O9 Co2 O4 96.56(17) . . ?
O9 Co2 O5 167.17(18) . . ?
O9 Co2 O13 85.9(2) . . ?
O9 Co2 O14 92.8(2) . . ?
O12 Co2 O4 168.70(19) . . ?
O12 Co2 O5 97.76(17) . . ?
O12 Co2 O9 89.96(19) . . ?
O12 Co2 O13 92.34(19) . . ?
O12 Co2 O14 85.52(19) . . ?
O14 Co2 O13 177.54(18) . . ?
O5 Co3 N4 173.2(2) . . ?
O8 Co3 O5 93.88(18) . . ?
O8 Co3 O11 118.5(2) . . ?
O8 Co3 N3 114.0(2) . . ?
O8 Co3 N4 87.6(2) . . ?
O11 Co3 O5 95.51(19) . . ?
O11 Co3 N3 127.3(2) . . ?
O11 Co3 N4 89.6(2) . . ?
N3 Co3 O5 84.5(2) . . ?
N3 Co3 N4 88.8(2) . . ?
C1 O1 Co1 132.7(4) . . ?
C8 O2 N1 112.4(5) . . ?
N2 O3 C9 111.9(5) . . ?
Co1 O4 Co2 116.0(2) . . ?
C12 O4 Co1 124.8(4) . . ?
C12 O4 Co2 114.8(4) . . ?
Co3 O5 Co2 116.33(19) . . ?
C13 O5 Co2 115.6(4) . . ?
C13 O5 Co3 124.2(4) . . ?
N3 O6 C22 111.8(5) . . ?
N4 O7 C23 111.2(5) . . ?
C26 O8 Co3 132.5(4) . . ?
C31 O9 Co2 130.1(5) . . ?
C31 O10 Co1 137.2(5) . . ?
C33 O11 Co3 136.7(4) . . ?
C33 O12 Co2 131.9(5) . . ?
Co2 O13 H13 127.5(18) . . ?
C36 O13 Co2 122.6(5) . . ?
C36 O13 H13 106.4(17) . . ?
Co2 O14 H14 126.7(18) . . ?
C35 O14 Co2 122.4(5) . . ?
C35 O14 H14 107.1(18) . . ?
O2 N1 Co1 122.5(4) . . ?
C7 N1 Co1 126.6(4) . . ?
C7 N1 O2 110.8(5) . . ?
O3 N2 Co1 118.9(4) . . ?
C10 N2 Co1 124.3(4) . . ?
C10 N2 O3 110.1(5) . . ?
O6 N3 Co3 120.2(4) . . ?
C21 N3 Co3 124.9(5) . . ?
C21 N3 O6 108.7(5) . . ?
O7 N4 Co3 122.2(4) . . ?
C24 N4 Co3 126.2(5) . . ?
C24 N4 O7 111.6(6) . . ?
O1 C1 C2 120.8(6) . . ?
O1 C1 C6 123.7(6) . . ?
C2 C1 C6 115.5(7) . . ?
C1 C2 Br1 118.1(6) . . ?
C3 C2 Br1 118.7(5) . . ?
C3 C2 C1 123.1(7) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 Br2 119.9(6) . . ?
C5 C4 Br2 120.4(7) . . ?
C5 C4 C3 119.6(7) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(7) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 122.6(7) . . ?
C5 C6 C1 121.2(7) . . ?
C5 C6 C7 116.2(6) . . ?
N1 C7 C6 126.6(6) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
O2 C8 H8A 109.0 . . ?
O2 C8 H8B 109.0 . . ?
O2 C8 C9 112.8(6) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
O3 C9 C8 115.9(5) . . ?
O3 C9 H9A 108.3 . . ?
O3 C9 H9B 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N2 C10 H10 116.0 . . ?
N2 C10 C11 127.9(6) . . ?
C11 C10 H10 116.0 . . ?
C10 C11 C20 119.3(6) . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 C20 119.4(6) . . ?
O4 C12 C11 123.1(6) . . ?
O4 C12 C13 116.2(5) . . ?
C11 C12 C13 120.7(6) . . ?
O5 C13 C12 115.7(6) . . ?
O5 C13 C14 125.4(6) . . ?
C14 C13 C12 118.9(5) . . ?
C13 C14 C15 121.8(6) . . ?
C13 C14 C21 120.2(5) . . ?
C15 C14 C21 117.9(6) . . ?
C16 C15 C14 123.5(6) . . ?
C16 C15 C20 117.9(6) . . ?
C20 C15 C14 118.6(6) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(7) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(7) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.1(7) . . ?
C20 C19 H19 118.9 . . ?
C15 C20 C11 120.6(6) . . ?
C19 C20 C11 121.1(6) . . ?
C19 C20 C15 118.3(6) . . ?
N3 C21 C14 126.8(6) . . ?
N3 C21 H21 116.6 . . ?
C14 C21 H21 116.6 . . ?
O6 C22 H22A 108.4 . . ?
O6 C22 H22B 108.4 . . ?
O6 C22 C23 115.7(6) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
O7 C23 C22 114.5(6) . . ?
O7 C23 H23A 108.6 . . ?
O7 C23 H23B 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
N4 C24 H24 116.6 . . ?
N4 C24 C25 126.7(7) . . ?
C25 C24 H24 116.6 . . ?
C24 C25 C26 123.0(7) . . ?
C30 C25 C24 116.5(6) . . ?
C30 C25 C26 120.3(6) . . ?
O8 C26 C25 123.6(6) . . ?
O8 C26 C27 120.5(6) . . ?
C27 C26 C25 115.9(7) . . ?
C26 C27 Br4 118.7(6) . . ?
C28 C27 Br4 117.3(5) . . ?
C28 C27 C26 124.0(7) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(7) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 Br3 119.8(6) . . ?
C30 C29 Br3 119.3(6) . . ?
C30 C29 C28 120.8(7) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(7) . . ?
C29 C30 H30 119.8 . . ?
O9 C31 O10 126.6(7) . . ?
O9 C31 C32 117.1(8) . . ?
O10 C31 C32 116.1(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 C34 116.6(7) . . ?
O12 C33 O11 126.4(6) . . ?
O12 C33 C34 117.0(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O14 C35 H35A 109.5 . . ?
O14 C35 H35B 109.5 . . ?
O14 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O13 C36 H36A 109.5 . . ?
O13 C36 H36B 109.5 . . ?
O13 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl4 C38 H38 110.6 . . ?
Cl5 C38 Cl4 109.9(8) . . ?
Cl5 C38 Cl6 108.8(10) . . ?
Cl5 C38 H38 110.6 . . ?
Cl6 C38 Cl4 106.2(8) . . ?
Cl6 C38 H38 110.6 . . ?
Cl1 C37 Cl3 103.3(6) . . ?
Cl1 C37 H37 109.0 . . ?
Cl2 C37 Cl1 113.1(10) . . ?
Cl2 C37 Cl3 113.1(7) . . ?
Cl2 C37 H37 109.0 . . ?
Cl3 C37 H37 109.0 . . ?

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
Br1 C2 C3 C4 -177.2(6) . . . . ?
Br2 C4 C5 C6 178.7(6) . . . . ?
Br3 C29 C30 C25 -178.8(6) . . . . ?
Br4 C27 C28 C29 178.8(6) . . . . ?
Co1 O1 C1 C2 -174.1(5) . . . . ?
Co1 O1 C1 C6 4.7(11) . . . . ?
Co1 O4 C12 C11 -28.6(8) . . . . ?
Co1 O4 C12 C13 151.6(4) . . . . ?
Co1 O10 C31 O9 13.6(14) . . . . ?
Co1 O10 C31 C32 -171.9(7) . . . . ?
Co1 N1 C7 C6 -1.9(10) . . . . ?
Co1 N2 C10 C11 22.4(11) . . . . ?
Co2 O4 C12 C11 175.8(5) . . . . ?
Co2 O4 C12 C13 -4.0(6) . . . . ?
Co2 O5 C13 C12 -2.6(7) . . . . ?
Co2 O5 C13 C14 179.0(5) . . . . ?
Co2 O9 C31 O10 -29.3(13) . . . . ?
Co2 O9 C31 C32 156.2(7) . . . . ?
Co2 O12 C33 O11 -24.2(13) . . . . ?
Co2 O12 C33 C34 157.4(6) . . . . ?
Co3 O5 C13 C12 154.3(4) . . . . ?
Co3 O5 C13 C14 -24.1(8) . . . . ?
Co3 O8 C26 C25 6.6(11) . . . . ?
Co3 O8 C26 C27 -173.7(5) . . . . ?
Co3 O11 C33 O12 8.3(14) . . . . ?
Co3 O11 C33 C34 -173.2(6) . . . . ?
Co3 N3 C21 C14 20.6(10) . . . . ?
Co3 N4 C24 C25 2.8(11) . . . . ?
O1 C1 C2 Br1 -2.7(10) . . . . ?
O1 C1 C2 C3 -179.6(7) . . . . ?
O1 C1 C6 C5 179.0(7) . . . . ?
O1 C1 C6 C7 0.4(11) . . . . ?
O2 N1 C7 C6 179.4(6) . . . . ?
O2 C8 C9 O3 49.8(8) . . . . ?
O3 N2 C10 C11 173.3(6) . . . . ?
O4 C12 C13 O5 4.5(8) . . . . ?
O4 C12 C13 C14 -177.0(5) . . . . ?
O5 C13 C14 C15 176.6(6) . . . . ?
O5 C13 C14 C21 -6.0(10) . . . . ?
O6 N3 C21 C14 172.6(6) . . . . ?
O6 C22 C23 O7 51.6(8) . . . . ?
O7 N4 C24 C25 180.0(7) . . . . ?
O8 C26 C27 Br4 3.4(10) . . . . ?
O8 C26 C27 C28 -177.0(7) . . . . ?
N1 O2 C8 C9 -76.6(6) . . . . ?
N2 O3 C9 C8 61.8(8) . . . . ?
N2 C10 C11 C12 6.2(11) . . . . ?
N2 C10 C11 C20 -172.8(7) . . . . ?
N3 O6 C22 C23 60.0(8) . . . . ?
N4 O7 C23 C22 -75.8(7) . . . . ?
N4 C24 C25 C26 1.1(12) . . . . ?
N4 C24 C25 C30 176.6(7) . . . . ?
C1 C2 C3 C4 -0.4(12) . . . . ?
C1 C6 C7 N1 -1.6(11) . . . . ?
C2 C1 C6 C5 -2.2(10) . . . . ?
C2 C1 C6 C7 179.3(6) . . . . ?
C2 C3 C4 Br2 -179.4(6) . . . . ?
C2 C3 C4 C5 -0.3(12) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C4 C5 C6 C1 1.7(11) . . . . ?
C4 C5 C6 C7 -179.7(7) . . . . ?
C5 C6 C7 N1 179.9(7) . . . . ?
C6 C1 C2 Br1 178.4(5) . . . . ?
C6 C1 C2 C3 1.6(11) . . . . ?
C8 O2 N1 Co1 -14.6(7) . . . . ?
C8 O2 N1 C7 164.1(6) . . . . ?
C9 O3 N2 Co1 -73.7(6) . . . . ?
C9 O3 N2 C10 133.6(6) . . . . ?
C10 C11 C12 O4 -2.6(10) . . . . ?
C10 C11 C12 C13 177.2(6) . . . . ?
C10 C11 C20 C15 -177.9(6) . . . . ?
C10 C11 C20 C19 1.5(10) . . . . ?
C11 C12 C13 O5 -175.3(5) . . . . ?
C11 C12 C13 C14 3.2(9) . . . . ?
C12 C11 C20 C15 3.0(10) . . . . ?
C12 C11 C20 C19 -177.5(6) . . . . ?
C12 C13 C14 C15 -1.8(9) . . . . ?
C12 C13 C14 C21 175.6(6) . . . . ?
C13 C14 C15 C16 179.3(7) . . . . ?
C13 C14 C15 C20 1.1(10) . . . . ?
C13 C14 C21 N3 8.4(11) . . . . ?
C14 C15 C16 C17 -177.1(7) . . . . ?
C14 C15 C20 C11 -1.6(10) . . . . ?
C14 C15 C20 C19 178.9(6) . . . . ?
C15 C14 C21 N3 -174.1(7) . . . . ?
C15 C16 C17 C18 -1.9(12) . . . . ?
C16 C15 C20 C11 -180.0(6) . . . . ?
C16 C15 C20 C19 0.5(10) . . . . ?
C16 C17 C18 C19 0.8(13) . . . . ?
C17 C18 C19 C20 1.0(13) . . . . ?
C18 C19 C20 C11 178.9(7) . . . . ?
C18 C19 C20 C15 -1.6(11) . . . . ?
C20 C11 C12 O4 176.5(6) . . . . ?
C20 C11 C12 C13 -3.7(9) . . . . ?
C20 C15 C16 C17 1.2(11) . . . . ?
C21 C14 C15 C16 1.9(10) . . . . ?
C21 C14 C15 C20 -176.4(6) . . . . ?
C22 O6 N3 Co3 -73.3(7) . . . . ?
C22 O6 N3 C21 133.1(6) . . . . ?
C23 O7 N4 Co3 -17.5(7) . . . . ?
C23 O7 N4 C24 165.1(6) . . . . ?
C24 C25 C26 O8 -5.9(12) . . . . ?
C24 C25 C26 C27 174.4(7) . . . . ?
C24 C25 C30 C29 -178.4(7) . . . . ?
C25 C26 C27 Br4 -176.9(6) . . . . ?
C25 C26 C27 C28 2.8(12) . . . . ?
C26 C25 C30 C29 -2.8(11) . . . . ?
C26 C27 C28 C29 -0.8(13) . . . . ?
C27 C28 C29 Br3 -179.4(6) . . . . ?
C27 C28 C29 C30 -3.1(12) . . . . ?
C28 C29 C30 C25 4.9(12) . . . . ?
C30 C25 C26 O8 178.8(7) . . . . ?
C30 C25 C26 C27 -0.9(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
