#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:19:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7107446
loop_
_publ_author_name
'Simon Turega'
'Martina Whitehead'
'Benjamin R. Hall'
'Mairi F. Haddow'
'Christopher A. Hunter'
'Michael D. Ward'
_publ_section_title
;
 Selective guest recognition by a self-assembled paramagnetic cage complex
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              2752
_journal_paper_doi               10.1039/c2cc17369g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C336 H264 Co8 N72, 3(C2 H3 N), 16(Cl O4), 2(OH2)'
_chemical_formula_sum            'C342 H277 Cl16 Co8 N75 O66'
_chemical_formula_weight         7532.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   28.8897(14)
_cell_length_b                   28.8897(14)
_cell_length_c                   53.152(6)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.24
_cell_measurement_theta_min      2.43
_cell_volume                     38418(5)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.56
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            118146
_diffrn_reflns_theta_full        66.65
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  0.6254
_exptl_absorpt_correction_T_min  0.4527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11610
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         15004
_refine_ls_number_restraints     830
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.1003
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2842
_reflns_number_gt                11048
_reflns_number_total             15004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17369g.txt
_cod_data_source_block           mikeward_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Co1 Co 0.69276(2) 0.94083(2) 0.225762(10) 0.0617(2) Uani 1 1 d .
Co2 Co 0.3333 0.6667 0.340210(15) 0.0547(3) Uani 1 3 d S
N111 N 0.73908(11) 0.91762(12) 0.20295(6) 0.0699(7) Uani 1 1 d U
C112 C 0.74021(13) 0.87416(15) 0.21092(8) 0.0727(9) Uani 1 1 d U
C113 C 0.76869(16) 0.85430(18) 0.19815(9) 0.0858(11) Uani 1 1 d U
H113 H 0.7692 0.8243 0.2041 0.103 Uiso 1 1 calc R
C114 C 0.79554(19) 0.8791(2) 0.17694(10) 0.0973(13) Uani 1 1 d U
H114 H 0.8142 0.8659 0.1681 0.117 Uiso 1 1 calc R
C115 C 0.79518(18) 0.9240(2) 0.16848(9) 0.0951(13) Uani 1 1 d U
H115 H 0.8138 0.9418 0.1541 0.114 Uiso 1 1 calc R
C116 C 0.76615(16) 0.94194(18) 0.18218(8) 0.0823(10) Uani 1 1 d U
H116 H 0.7656 0.9722 0.1766 0.099 Uiso 1 1 calc R
N121 N 0.66160(12) 0.84185(13) 0.26541(6) 0.0749(8) Uani 1 1 d U
N122 N 0.68256(10) 0.87041(11) 0.24470(6) 0.0662(7) Uani 1 1 d U
C123 C 0.71096(13) 0.85021(14) 0.23359(8) 0.0714(9) Uani 1 1 d U
C124 C 0.70731(16) 0.80800(17) 0.24812(10) 0.0882(12) Uani 1 1 d U
H124 H 0.7234 0.7876 0.2449 0.106 Uiso 1 1 calc R
C125 C 0.67547(17) 0.80328(19) 0.26776(10) 0.0934(13) Uani 1 1 d U
H125 H 0.6649 0.7782 0.2806 0.112 Uiso 1 1 calc R
C126 C 0.62491(14) 0.84862(17) 0.28142(8) 0.0765(9) Uani 1 1 d U
H12A H 0.6357 0.8862 0.2820 0.092 Uiso 1 1 calc R
H12B H 0.6273 0.8375 0.2984 0.092 Uiso 1 1 calc R
N131 N 0.27236(12) 0.66933(12) 0.36280(5) 0.0684(7) Uani 1 1 d U
C132 C 0.26000(14) 0.70738(14) 0.35597(6) 0.0647(8) Uani 1 1 d U
C133 C 0.22410(17) 0.71583(17) 0.36924(8) 0.0808(10) Uani 1 1 d U
H133 H 0.2167 0.7424 0.3643 0.097 Uiso 1 1 calc R
C134 C 0.1991(2) 0.6843(2) 0.39005(9) 0.0942(13) Uani 1 1 d U
H134 H 0.1744 0.6891 0.3992 0.113 Uiso 1 1 calc R
C135 C 0.2111(2) 0.6465(2) 0.39678(9) 0.0982(13) Uani 1 1 d U
H135 H 0.1952 0.6255 0.4109 0.118 Uiso 1 1 calc R
C136 C 0.24709(18) 0.63875(19) 0.38277(8) 0.0882(11) Uani 1 1 d U
H136 H 0.2539 0.6116 0.3873 0.106 Uiso 1 1 calc R
N141 N 0.33824(10) 0.75906(10) 0.30164(5) 0.0575(6) Uani 1 1 d U
N142 N 0.32040(10) 0.72575(10) 0.32154(5) 0.0554(6) Uani 1 1 d U
C143 C 0.28752(13) 0.73793(13) 0.33378(6) 0.0599(7) Uani 1 1 d U
C144 C 0.28478(14) 0.77927(13) 0.32158(7) 0.0656(8) Uani 1 1 d U
H144 H 0.2647 0.7949 0.3263 0.079 Uiso 1 1 calc R
C145 C 0.31748(14) 0.79183(13) 0.30152(7) 0.0644(8) Uani 1 1 d U
H145 H 0.3245 0.8183 0.2897 0.077 Uiso 1 1 calc R
C146 C 0.37662(12) 0.75980(13) 0.28402(6) 0.0594(7) Uani 1 1 d U
H14A H 0.3715 0.7723 0.2679 0.071 Uiso 1 1 calc R
H14B H 0.3697 0.7236 0.2818 0.071 Uiso 1 1 calc R
C151 C 0.56817(14) 0.81757(14) 0.27277(7) 0.0685(8) Uani 1 1 d U
C152 C 0.55348(15) 0.78220(15) 0.25297(7) 0.0727(9) Uani 1 1 d U
H152 H 0.5792 0.7770 0.2450 0.087 Uiso 1 1 calc R
C153 C 0.50075(14) 0.75409(14) 0.24463(7) 0.0701(9) Uani 1 1 d U
H153 H 0.4921 0.7322 0.2306 0.084 Uiso 1 1 calc R
C154 C 0.46216(14) 0.75846(13) 0.25682(6) 0.0633(8) Uani 1 1 d U
H154 H 0.4270 0.7389 0.2512 0.076 Uiso 1 1 calc R
C155 C 0.47426(12) 0.79259(12) 0.27814(6) 0.0573(7) Uani 1 1 d U
C156 C 0.52812(14) 0.82308(13) 0.28599(6) 0.0645(8) Uani 1 1 d U
C161 C 0.53992(15) 0.85679(14) 0.30724(7) 0.0744(9) Uani 1 1 d U
H161 H 0.5752 0.8774 0.3125 0.089 Uiso 1 1 calc R
C162 C 0.50084(16) 0.85950(15) 0.31997(8) 0.0785(10) Uani 1 1 d U
H162 H 0.5096 0.8824 0.3337 0.094 Uiso 1 1 calc R
C163 C 0.44723(15) 0.82826(14) 0.31274(7) 0.0701(9) Uani 1 1 d U
H163 H 0.4206 0.8300 0.3218 0.084 Uiso 1 1 calc R
C164 C 0.43388(13) 0.79473(12) 0.29207(6) 0.0597(7) Uani 1 1 d U
N211 N 0.64036(12) 0.95674(12) 0.24792(6) 0.0710(7) Uani 1 1 d U
C212 C 0.58976(14) 0.93422(14) 0.23961(7) 0.0680(8) Uani 1 1 d U
C213 C 0.55108(17) 0.94066(18) 0.25200(9) 0.0832(11) Uani 1 1 d U
H213 H 0.5161 0.9240 0.2461 0.100 Uiso 1 1 calc R
C214 C 0.5656(2) 0.9724(2) 0.27340(11) 0.1028(14) Uani 1 1 d U
H214 H 0.5404 0.9773 0.2820 0.123 Uiso 1 1 calc R
C215 C 0.6177(2) 0.9966(2) 0.28173(10) 0.1052(14) Uani 1 1 d U
H215 H 0.6285 1.0184 0.2959 0.126 Uiso 1 1 calc R
C216 C 0.65333(19) 0.98739(19) 0.26852(9) 0.0893(11) Uani 1 1 d U
H216 H 0.6884 1.0034 0.2742 0.107 Uiso 1 1 calc R
N221 N 0.59734(11) 0.87248(11) 0.18340(6) 0.0647(7) Uani 1 1 d U
N222 N 0.61886(10) 0.90098(11) 0.20485(6) 0.0624(7) Uani 1 1 d U
C223 C 0.57874(13) 0.90322(13) 0.21665(7) 0.0653(8) Uani 1 1 d U
C224 C 0.53163(13) 0.87603(14) 0.20291(8) 0.0721(9) Uani 1 1 d U
H224 H 0.4984 0.8717 0.2070 0.087 Uiso 1 1 calc R
C225 C 0.54459(14) 0.85694(15) 0.18196(8) 0.0731(9) Uani 1 1 d U
H225 H 0.5214 0.8369 0.1691 0.088 Uiso 1 1 calc R
C226 C 0.62694(15) 0.85815(14) 0.16642(7) 0.0700(8) Uani 1 1 d U
H22A H 0.6637 0.8872 0.1658 0.084 Uiso 1 1 calc R
H22B H 0.6119 0.8536 0.1497 0.084 Uiso 1 1 calc R
N231 N 0.65653(12) 0.56245(12) 0.08360(6) 0.0698(7) Uani 1 1 d U
C232 C 0.70869(15) 0.58641(15) 0.08993(8) 0.0754(9) Uani 1 1 d U
C233 C 0.74538(18) 0.58103(18) 0.07538(9) 0.0892(12) Uani 1 1 d U
H233 H 0.7809 0.5969 0.0805 0.107 Uiso 1 1 calc R
C234 C 0.72936(19) 0.55239(19) 0.05351(10) 0.0931(12) Uani 1 1 d U
H234 H 0.7538 0.5492 0.0433 0.112 Uiso 1 1 calc R
C235 C 0.67645(19) 0.52844(18) 0.04691(9) 0.0881(11) Uani 1 1 d U
H235 H 0.6643 0.5084 0.0322 0.106 Uiso 1 1 calc R
C236 C 0.64173(17) 0.53445(15) 0.06236(7) 0.0754(9) Uani 1 1 d U
H236 H 0.6059 0.5181 0.0577 0.091 Uiso 1 1 calc R
N241 N 0.70942(12) 0.65359(14) 0.14535(7) 0.0798(9) Uani 1 1 d U
N242 N 0.68537(11) 0.62408(12) 0.12470(6) 0.0703(7) Uani 1 1 d U
C243 C 0.72292(15) 0.61799(16) 0.11302(8) 0.0792(10) Uani 1 1 d U
C244 C 0.77150(18) 0.6442(2) 0.12596(11) 0.1090(16) Uani 1 1 d U
H244 H 0.8036 0.6460 0.1218 0.131 Uiso 1 1 calc R
C245 C 0.76087(18) 0.6668(2) 0.14624(11) 0.1030(15) Uani 1 1 d U
H245 H 0.7853 0.6877 0.1585 0.124 Uiso 1 1 calc R
C246 C 0.68228(15) 0.67206(15) 0.16175(8) 0.0726(9) Uani 1 1 d U
H24A H 0.6982 0.6781 0.1783 0.087 Uiso 1 1 calc R
H24B H 0.6452 0.6441 0.1633 0.087 Uiso 1 1 calc R
C251 C 0.62651(13) 0.80747(13) 0.17388(7) 0.0641(8) Uani 1 1 d U
C252 C 0.59758(14) 0.77869(14) 0.19416(7) 0.0679(8) Uani 1 1 d U
H252 H 0.5772 0.7899 0.2031 0.081 Uiso 1 1 calc R
C253 C 0.59797(15) 0.73238(14) 0.20187(7) 0.0695(8) Uani 1 1 d U
H253 H 0.5779 0.7135 0.2158 0.083 Uiso 1 1 calc R
C254 C 0.62686(14) 0.71504(14) 0.18949(7) 0.0666(8) Uani 1 1 d U
H254 H 0.6279 0.6852 0.1953 0.080 Uiso 1 1 calc R
C255 C 0.65598(13) 0.74221(14) 0.16749(7) 0.0643(8) Uani 1 1 d U
C256 C 0.65574(13) 0.78888(14) 0.15967(6) 0.0641(8) Uani 1 1 d U
C261 C 0.68511(15) 0.81626(15) 0.13753(7) 0.0756(9) Uani 1 1 d U
H261 H 0.6861 0.8474 0.1323 0.091 Uiso 1 1 calc R
C262 C 0.71158(16) 0.79641(17) 0.12425(8) 0.0847(11) Uani 1 1 d U
H262 H 0.7299 0.8139 0.1097 0.102 Uiso 1 1 calc R
C263 C 0.71184(15) 0.75028(16) 0.13203(8) 0.0802(10) Uani 1 1 d U
H263 H 0.7311 0.7381 0.1229 0.096 Uiso 1 1 calc R
C264 C 0.68391(14) 0.72274(15) 0.15312(7) 0.0707(9) Uani 1 1 d U
Cl11 Cl 0.78793(5) 0.73229(6) 0.22017(3) 0.1113(5) Uani 1 1 d DU
O12 O 0.73390(16) 0.7204(2) 0.21973(10) 0.1508(18) Uani 1 1 d DU
O13 O 0.8174(2) 0.77705(19) 0.23445(10) 0.1609(19) Uani 1 1 d DU
O14 O 0.78769(18) 0.68643(19) 0.23021(14) 0.181(2) Uani 1 1 d DU
O15 O 0.8072(2) 0.7396(3) 0.19555(10) 0.193(3) Uani 1 1 d DU
Cl21 Cl 0.69848(8) 0.93074(13) 0.33479(4) 0.1323(9) Uani 0.67 1 d PDU
O22 O 0.71948(16) 0.8986(2) 0.32208(9) 0.1101(16) Uani 0.67 1 d PDU
O23 O 0.6944(3) 0.9644(3) 0.31723(11) 0.157(3) Uani 0.67 1 d PDU
O24 O 0.6447(2) 0.8925(4) 0.34321(11) 0.193(4) Uani 0.67 1 d PDU
O25 O 0.73110(19) 0.9574(2) 0.35671(9) 0.1106(15) Uani 0.67 1 d PDU
Cl31 Cl 0.39587(7) 0.87522(12) 0.23356(4) 0.1383(10) Uani 0.67 1 d PDU
O32 O 0.3742(3) 0.8450(4) 0.20972(12) 0.207(4) Uani 0.67 1 d PDU
O33 O 0.4227(2) 0.8502(3) 0.24435(13) 0.150(3) Uani 0.67 1 d PDU
O34 O 0.4314(2) 0.9282(3) 0.22894(15) 0.181(4) Uani 0.67 1 d PDU
O35 O 0.35313(17) 0.8665(2) 0.24945(10) 0.127(2) Uani 0.67 1 d PDU
C1S C 0.6289(6) 0.6304(6) 0.24649(19) 0.155(5) Uani 0.50 1 d PDU
H1S1 H 0.6391 0.6168 0.2606 0.232 Uiso 0.50 1 calc PR
H1S2 H 0.5948 0.6274 0.2497 0.232 Uiso 0.50 1 calc PR
H1S3 H 0.6552 0.6672 0.2438 0.232 Uiso 0.50 1 calc PR
C2S C 0.6252(5) 0.5995(5) 0.22406(18) 0.118(3) Uani 0.50 1 d PDU
N3S N 0.6253(3) 0.5767(3) 0.20614(15) 0.093(2) Uani 0.50 1 d PDU
O1 O 0.3333 0.6667 0.23352(11) 0.0992(15) Uani 1 3 d S
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N211 Co1 N111 174.69(12) . .
N211 Co1 N242 91.34(12) . 15
N111 Co1 N242 92.58(12) . 15
N211 Co1 N122 99.68(12) . .
N111 Co1 N122 77.36(12) . .
N242 Co1 N122 162.66(11) 15 .
N211 Co1 N222 77.35(12) . .
N111 Co1 N222 98.47(11) . .
N242 Co1 N222 99.44(10) 15 .
N122 Co1 N222 96.03(11) . .
N211 Co1 N231 92.46(12) . 15
N111 Co1 N231 91.93(12) . 15
N242 Co1 N231 76.45(11) 15 15
N122 Co1 N231 89.65(11) . 15
N222 Co1 N231 169.02(11) . 15
N142 Co2 N142 100.61(8) . 2_665
N142 Co2 N142 100.61(8) . 3_565
N142 Co2 N142 100.60(8) 2_665 3_565
N142 Co2 N131 91.36(11) . 3_565
N142 Co2 N131 168.00(11) 2_665 3_565
N142 Co2 N131 76.20(10) 3_565 3_565
N142 Co2 N131 168.01(11) . 2_665
N142 Co2 N131 76.20(10) 2_665 2_665
N142 Co2 N131 91.36(11) 3_565 2_665
N131 Co2 N131 92.22(12) 3_565 2_665
N142 Co2 N131 76.20(10) . .
N142 Co2 N131 91.37(11) 2_665 .
N142 Co2 N131 168.01(11) 3_565 .
N131 Co2 N131 92.22(12) 3_565 .
N131 Co2 N131 92.22(12) 2_665 .
C116 N111 C112 118.2(3) . .
C116 N111 Co1 126.6(3) . .
C112 N111 Co1 115.1(3) . .
N111 C112 C113 121.9(4) . .
N111 C112 C123 115.6(3) . .
C113 C112 C123 122.5(4) . .
C114 C113 C112 119.2(4) . .
C114 C113 H113 120.4 . .
C112 C113 H113 120.4 . .
C113 C114 C115 119.9(4) . .
C113 C114 H114 120.0 . .
C115 C114 H114 120.0 . .
C114 C115 C116 118.0(4) . .
C114 C115 H115 121.0 . .
C116 C115 H115 121.0 . .
N111 C116 C115 122.8(4) . .
N111 C116 H116 118.6 . .
C115 C116 H116 118.6 . .
N122 N121 C125 110.8(3) . .
N122 N121 C126 122.8(3) . .
C125 N121 C126 126.2(3) . .
N121 N122 C123 106.2(3) . .
N121 N122 Co1 141.2(3) . .
C123 N122 Co1 112.1(2) . .
N122 C123 C124 109.6(4) . .
N122 C123 C112 119.7(3) . .
C124 C123 C112 130.7(4) . .
C125 C124 C123 105.3(4) . .
C125 C124 H124 127.3 . .
C123 C124 H124 127.3 . .
C124 C125 N121 108.0(4) . .
C124 C125 H125 126.0 . .
N121 C125 H125 126.0 . .
N121 C126 C151 113.3(3) . .
N121 C126 H12A 108.9 . .
C151 C126 H12A 108.9 . .
N121 C126 H12B 108.9 . .
C151 C126 H12B 108.9 . .
H12A C126 H12B 107.7 . .
C136 N131 C132 117.8(3) . .
C136 N131 Co2 126.9(3) . .
C132 N131 Co2 115.3(2) . .
N131 C132 C133 122.1(3) . .
N131 C132 C143 115.0(3) . .
C133 C132 C143 122.9(3) . .
C132 C133 C134 119.1(4) . .
C132 C133 H133 120.5 . .
C134 C133 H133 120.5 . .
C135 C134 C133 118.9(4) . .
C135 C134 H134 120.6 . .
C133 C134 H134 120.6 . .
C134 C135 C136 120.4(4) . .
C134 C135 H135 119.8 . .
C136 C135 H135 119.8 . .
N131 C136 C135 121.7(4) . .
N131 C136 H136 119.2 . .
C135 C136 H136 119.2 . .
N142 N141 C145 111.0(3) . .
N142 N141 C146 122.5(3) . .
C145 N141 C146 126.4(3) . .
C143 N142 N141 105.2(3) . .
C143 N142 Co2 114.3(2) . .
N141 N142 Co2 140.25(19) . .
N142 C143 C144 110.6(3) . .
N142 C143 C132 118.8(3) . .
C144 C143 C132 130.6(3) . .
C145 C144 C143 105.4(3) . .
C145 C144 H144 127.3 . .
C143 C144 H144 127.3 . .
C144 C145 N141 107.8(3) . .
C144 C145 H145 126.1 . .
N141 C145 H145 126.1 . .
N141 C146 C164 113.8(3) . .
N141 C146 H14A 108.8 . .
C164 C146 H14A 108.8 . .
N141 C146 H14B 108.8 . .
C164 C146 H14B 108.8 . .
H14A C146 H14B 107.7 . .
C152 C151 C156 119.5(3) . .
C152 C151 C126 121.2(4) . .
C156 C151 C126 119.2(3) . .
C151 C152 C153 121.1(3) . .
C151 C152 H152 119.4 . .
C153 C152 H152 119.4 . .
C154 C153 C152 120.5(3) . .
C154 C153 H153 119.8 . .
C152 C153 H153 119.8 . .
C153 C154 C155 121.2(3) . .
C153 C154 H154 119.4 . .
C155 C154 H154 119.4 . .
C164 C155 C156 119.7(3) . .
C164 C155 C154 121.7(3) . .
C156 C155 C154 118.6(3) . .
C155 C156 C161 118.3(3) . .
C155 C156 C151 119.0(3) . .
C161 C156 C151 122.6(3) . .
C162 C161 C156 121.2(3) . .
C162 C161 H161 119.4 . .
C156 C161 H161 119.4 . .
C161 C162 C163 120.8(3) . .
C161 C162 H162 119.6 . .
C163 C162 H162 119.6 . .
C164 C163 C162 120.0(3) . .
C164 C163 H163 120.0 . .
C162 C163 H163 120.0 . .
C163 C164 C155 120.0(3) . .
C163 C164 C146 121.5(3) . .
C155 C164 C146 118.5(3) . .
C216 N211 C212 117.8(3) . .
C216 N211 Co1 126.7(3) . .
C212 N211 Co1 115.5(2) . .
N211 C212 C213 122.2(4) . .
N211 C212 C223 115.2(3) . .
C213 C212 C223 122.6(3) . .
C214 C213 C212 118.7(4) . .
C214 C213 H213 120.7 . .
C212 C213 H213 120.7 . .
C215 C214 C213 119.4(4) . .
C215 C214 H214 120.3 . .
C213 C214 H214 120.3 . .
C216 C215 C214 118.1(5) . .
C216 C215 H215 121.0 . .
C214 C215 H215 121.0 . .
N211 C216 C215 123.8(4) . .
N211 C216 H216 118.1 . .
C215 C216 H216 118.1 . .
C225 N221 N222 110.2(3) . .
C225 N221 C226 126.8(3) . .
N222 N221 C226 122.8(3) . .
C223 N222 N221 106.0(3) . .
C223 N222 Co1 112.3(2) . .
N221 N222 Co1 141.7(2) . .
N222 C223 C224 110.6(3) . .
N222 C223 C212 119.5(3) . .
C224 C223 C212 129.9(3) . .
C225 C224 C223 105.4(3) . .
C225 C224 H224 127.3 . .
C223 C224 H224 127.3 . .
N221 C225 C224 107.9(3) . .
N221 C225 H225 126.1 . .
C224 C225 H225 126.1 . .
N221 C226 C251 113.3(3) . .
N221 C226 H22A 108.9 . .
C251 C226 H22A 108.9 . .
N221 C226 H22B 108.9 . .
C251 C226 H22B 108.9 . .
H22A C226 H22B 107.7 . .
C236 N231 C232 117.5(3) . .
C236 N231 Co1 126.9(3) . 14_455
C232 N231 Co1 115.2(2) . 14_455
N231 C232 C233 121.7(4) . .
N231 C232 C243 115.1(3) . .
C233 C232 C243 123.3(4) . .
C234 C233 C232 119.8(4) . .
C234 C233 H233 120.1 . .
C232 C233 H233 120.1 . .
C233 C234 C235 118.5(4) . .
C233 C234 H234 120.7 . .
C235 C234 H234 120.7 . .
C234 C235 C236 118.9(4) . .
C234 C235 H235 120.5 . .
C236 C235 H235 120.5 . .
N231 C236 C235 123.5(4) . .
N231 C236 H236 118.2 . .
C235 C236 H236 118.2 . .
C245 N241 N242 110.9(3) . .
C245 N241 C246 127.3(3) . .
N242 N241 C246 121.5(3) . .
C243 N242 N241 105.4(3) . .
C243 N242 Co1 114.4(2) . 14_455
N241 N242 Co1 140.0(2) . 14_455
N242 C243 C244 111.2(3) . .
N242 C243 C232 118.6(3) . .
C244 C243 C232 130.2(3) . .
C245 C244 C243 104.0(4) . .
C245 C244 H244 128.0 . .
C243 C244 H244 128.0 . .
N241 C245 C244 108.5(4) . .
N241 C245 H245 125.7 . .
C244 C245 H245 125.7 . .
N241 C246 C264 114.6(3) . .
N241 C246 H24A 108.6 . .
C264 C246 H24A 108.6 . .
N241 C246 H24B 108.6 . .
C264 C246 H24B 108.6 . .
H24A C246 H24B 107.6 . .
C252 C251 C256 119.2(3) . .
C252 C251 C226 120.3(3) . .
C256 C251 C226 120.5(3) . .
C251 C252 C253 121.1(3) . .
C251 C252 H252 119.4 . .
C253 C252 H252 119.4 . .
C254 C253 C252 121.0(3) . .
C254 C253 H253 119.5 . .
C252 C253 H253 119.5 . .
C253 C254 C255 120.2(3) . .
C253 C254 H254 119.9 . .
C255 C254 H254 119.9 . .
C256 C255 C264 119.7(3) . .
C256 C255 C254 118.9(3) . .
C264 C255 C254 121.4(3) . .
C255 C256 C251 119.4(3) . .
C255 C256 C261 118.9(3) . .
C251 C256 C261 121.7(3) . .
C262 C261 C256 119.7(4) . .
C262 C261 H261 120.2 . .
C256 C261 H261 120.2 . .
C261 C262 C263 121.3(4) . .
C261 C262 H262 119.3 . .
C263 C262 H262 119.3 . .
C264 C263 C262 120.7(4) . .
C264 C263 H263 119.7 . .
C262 C263 H263 119.7 . .
C263 C264 C255 119.7(4) . .
C263 C264 C246 122.1(3) . .
C255 C264 C246 118.2(3) . .
O13 Cl11 O15 111.3(4) . .
O13 Cl11 O12 109.1(3) . .
O15 Cl11 O12 109.1(3) . .
O13 Cl11 O14 112.4(3) . .
O15 Cl11 O14 108.0(4) . .
O12 Cl11 O14 106.7(3) . .
O23 Cl21 O25 115.2(5) . .
O23 Cl21 O24 107.7(4) . .
O25 Cl21 O24 108.6(3) . .
O23 Cl21 O22 109.3(4) . .
O25 Cl21 O22 109.5(3) . .
O24 Cl21 O22 106.1(5) . .
O34 Cl31 O35 114.0(5) . .
O34 Cl31 O33 110.2(4) . .
O35 Cl31 O33 108.6(3) . .
O34 Cl31 O32 111.3(4) . .
O35 Cl31 O32 109.3(4) . .
O33 Cl31 O32 102.8(5) . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
N3S C2S C1S 176.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N211 2.142(3) .
Co1 N111 2.147(3) .
Co1 N242 2.153(3) 15
Co1 N122 2.154(3) .
Co1 N222 2.159(3) .
Co1 N231 2.169(3) 15
Co2 N142 2.162(3) .
Co2 N142 2.162(3) 2_665
Co2 N142 2.162(3) 3_565
Co2 N131 2.165(3) 3_565
Co2 N131 2.165(3) 2_665
Co2 N131 2.165(3) .
N111 C116 1.332(5) .
N111 C112 1.341(5) .
C112 C113 1.392(6) .
C112 C123 1.436(6) .
C113 C114 1.353(7) .
C113 H113 0.9300 .
C114 C115 1.376(7) .
C114 H114 0.9300 .
C115 C116 1.392(6) .
C115 H115 0.9300 .
C116 H116 0.9300 .
N121 N122 1.327(4) .
N121 C125 1.366(6) .
N121 C126 1.446(5) .
N122 C123 1.357(5) .
C123 C124 1.402(6) .
C124 C125 1.352(7) .
C124 H124 0.9300 .
C125 H125 0.9300 .
C126 C151 1.494(5) .
C126 H12A 0.9700 .
C126 H12B 0.9700 .
N131 C136 1.340(5) .
N131 C132 1.364(5) .
C132 C133 1.373(5) .
C132 C143 1.449(5) .
C133 C134 1.385(6) .
C133 H133 0.9300 .
C134 C135 1.350(7) .
C134 H134 0.9300 .
C135 C136 1.384(6) .
C135 H135 0.9300 .
C136 H136 0.9300 .
N141 N142 1.347(4) .
N141 C145 1.350(4) .
N141 C146 1.443(4) .
N142 C143 1.336(4) .
C143 C144 1.396(5) .
C144 C145 1.348(5) .
C144 H144 0.9300 .
C145 H145 0.9300 .
C146 C164 1.506(5) .
C146 H14A 0.9700 .
C146 H14B 0.9700 .
C151 C152 1.378(5) .
C151 C156 1.429(5) .
C152 C153 1.393(5) .
C152 H152 0.9300 .
C153 C154 1.349(5) .
C153 H153 0.9300 .
C154 C155 1.426(5) .
C154 H154 0.9300 .
C155 C164 1.409(5) .
C155 C156 1.414(5) .
C156 C161 1.417(5) .
C161 C162 1.351(6) .
C161 H161 0.9300 .
C162 C163 1.401(5) .
C162 H162 0.9300 .
C163 C164 1.386(5) .
C163 H163 0.9300 .
N211 C216 1.338(5) .
N211 C212 1.343(5) .
C212 C213 1.387(5) .
C212 C223 1.452(5) .
C213 C214 1.387(7) .
C213 H213 0.9300 .
C214 C215 1.378(8) .
C214 H214 0.9300 .
C215 C216 1.376(7) .
C215 H215 0.9300 .
C216 H216 0.9300 .
N221 C225 1.359(4) .
N221 N222 1.361(4) .
N221 C226 1.439(5) .
N222 C223 1.348(4) .
C223 C224 1.390(5) .
C224 C225 1.375(6) .
C224 H224 0.9300 .
C225 H225 0.9300 .
C226 C251 1.511(5) .
C226 H22A 0.9700 .
C226 H22B 0.9700 .
N231 C236 1.328(5) .
N231 C232 1.349(5) .
N231 Co1 2.170(3) 14_455
C232 C233 1.383(6) .
C232 C243 1.460(6) .
C233 C234 1.366(7) .
C233 H233 0.9300 .
C234 C235 1.371(7) .
C234 H234 0.9300 .
C235 C236 1.373(6) .
C235 H235 0.9300 .
C236 H236 0.9300 .
N241 C245 1.338(5) .
N241 N242 1.350(4) .
N241 C246 1.442(5) .
N242 C243 1.336(5) .
N242 Co1 2.153(3) 14_455
C243 C244 1.398(6) .
C244 C245 1.371(7) .
C244 H244 0.9300 .
C245 H245 0.9300 .
C246 C264 1.512(6) .
C246 H24A 0.9700 .
C246 H24B 0.9700 .
C251 C252 1.363(5) .
C251 C256 1.423(5) .
C252 C253 1.405(5) .
C252 H252 0.9300 .
C253 C254 1.341(5) .
C253 H253 0.9300 .
C254 C255 1.425(5) .
C254 H254 0.9300 .
C255 C256 1.414(5) .
C255 C264 1.416(5) .
C256 C261 1.435(5) .
C261 C262 1.360(6) .
C261 H261 0.9300 .
C262 C263 1.399(6) .
C262 H262 0.9300 .
C263 C264 1.378(6) .
C263 H263 0.9300 .
Cl11 O13 1.369(4) .
Cl11 O15 1.396(5) .
Cl11 O12 1.421(4) .
Cl11 O14 1.425(5) .
Cl21 O23 1.394(7) .
Cl21 O25 1.453(5) .
Cl21 O24 1.455(6) .
Cl21 O22 1.499(6) .
Cl31 O34 1.374(7) .
Cl31 O35 1.410(5) .
Cl31 O33 1.420(6) .
Cl31 O32 1.488(8) .
C1S C2S 1.461(2) .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
C2S N3S 1.159(2) .
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_4
N211 Co1 N111 C116 122.7(13) . .
N242 Co1 N111 C116 -15.0(3) 15 .
N122 Co1 N111 C116 179.3(3) . .
N222 Co1 N111 C116 84.9(3) . .
N231 Co1 N111 C116 -91.5(3) 15 .
N211 Co1 N111 C112 -57.5(14) . .
N242 Co1 N111 C112 164.9(3) 15 .
N122 Co1 N111 C112 -0.9(2) . .
N222 Co1 N111 C112 -95.2(3) . .
N231 Co1 N111 C112 88.3(3) 15 .
C116 N111 C112 C113 0.1(5) . .
Co1 N111 C112 C113 -179.8(3) . .
C116 N111 C112 C123 179.1(3) . .
Co1 N111 C112 C123 -0.8(4) . .
N111 C112 C113 C114 -0.7(6) . .
C123 C112 C113 C114 -179.7(4) . .
C112 C113 C114 C115 1.1(7) . .
C113 C114 C115 C116 -0.8(7) . .
C112 N111 C116 C115 0.3(6) . .
Co1 N111 C116 C115 -179.9(3) . .
C114 C115 C116 N111 0.1(7) . .
C125 N121 N122 C123 -0.6(4) . .
C126 N121 N122 C123 -175.0(3) . .
C125 N121 N122 Co1 -171.9(3) . .
C126 N121 N122 Co1 13.7(6) . .
N211 Co1 N122 N121 -11.1(4) . .
N111 Co1 N122 N121 173.4(4) . .
N242 Co1 N122 N121 117.7(5) 15 .
N222 Co1 N122 N121 -89.2(4) . .
N231 Co1 N122 N121 81.4(4) 15 .
N211 Co1 N122 C123 177.9(2) . .
N111 Co1 N122 C123 2.4(2) . .
N242 Co1 N122 C123 -53.3(5) 15 .
N222 Co1 N122 C123 99.8(2) . .
N231 Co1 N122 C123 -89.6(2) 15 .
N121 N122 C123 C124 -0.2(4) . .
Co1 N122 C123 C124 173.9(3) . .
N121 N122 C123 C112 -177.9(3) . .
Co1 N122 C123 C112 -3.8(4) . .
N111 C112 C123 N122 3.2(5) . .
C113 C112 C123 N122 -177.8(3) . .
N111 C112 C123 C124 -174.0(4) . .
C113 C112 C123 C124 5.0(6) . .
N122 C123 C124 C125 1.0(5) . .
C112 C123 C124 C125 178.3(4) . .
C123 C124 C125 N121 -1.3(5) . .
N122 N121 C125 C124 1.2(5) . .
C126 N121 C125 C124 175.3(4) . .
N122 N121 C126 C151 84.5(4) . .
C125 N121 C126 C151 -88.9(5) . .
N142 Co2 N131 C136 176.6(4) . .
N142 Co2 N131 C136 76.0(3) 2_665 .
N142 Co2 N131 C136 -107.5(6) 3_565 .
N131 Co2 N131 C136 -92.5(3) 3_565 .
N131 Co2 N131 C136 -0.2(4) 2_665 .
N142 Co2 N131 C132 -5.1(2) . .
N142 Co2 N131 C132 -105.7(3) 2_665 .
N142 Co2 N131 C132 70.8(6) 3_565 .
N131 Co2 N131 C132 85.8(3) 3_565 .
N131 Co2 N131 C132 178.1(2) 2_665 .
C136 N131 C132 C133 1.8(5) . .
Co2 N131 C132 C133 -176.6(3) . .
C136 N131 C132 C143 -178.2(3) . .
Co2 N131 C132 C143 3.4(4) . .
N131 C132 C133 C134 -0.8(6) . .
C143 C132 C133 C134 179.2(4) . .
C132 C133 C134 C135 0.6(7) . .
C133 C134 C135 C136 -1.3(8) . .
C132 N131 C136 C135 -2.5(6) . .
Co2 N131 C136 C135 175.7(4) . .
C134 C135 C136 N131 2.3(8) . .
C145 N141 N142 C143 0.7(3) . .
C146 N141 N142 C143 177.8(3) . .
C145 N141 N142 Co2 -172.8(2) . .
C146 N141 N142 Co2 4.3(5) . .
N142 Co2 N142 C143 95.0(3) 2_665 .
N142 Co2 N142 C143 -162.0(2) 3_565 .
N131 Co2 N142 C143 -85.7(2) 3_565 .
N131 Co2 N142 C143 21.6(6) 2_665 .
N131 Co2 N142 C143 6.2(2) . .
N142 Co2 N142 N141 -91.9(2) 2_665 .
N142 Co2 N142 N141 11.1(3) 3_565 .
N131 Co2 N142 N141 87.3(3) 3_565 .
N131 Co2 N142 N141 -165.3(5) 2_665 .
N131 Co2 N142 N141 179.3(3) . .
N141 N142 C143 C144 -0.2(3) . .
Co2 N142 C143 C144 175.2(2) . .
N141 N142 C143 C132 177.9(3) . .
Co2 N142 C143 C132 -6.7(4) . .
N131 C132 C143 N142 2.3(4) . .
C133 C132 C143 N142 -177.7(3) . .
N131 C132 C143 C144 180.0(3) . .
C133 C132 C143 C144 0.0(6) . .
N142 C143 C144 C145 -0.3(4) . .
C132 C143 C144 C145 -178.1(3) . .
C143 C144 C145 N141 0.7(4) . .
N142 N141 C145 C144 -0.8(4) . .
C146 N141 C145 C144 -177.8(3) . .
N142 N141 C146 C164 -85.4(3) . .
C145 N141 C146 C164 91.2(4) . .
N121 C126 C151 C152 6.4(5) . .
N121 C126 C151 C156 -176.3(3) . .
C156 C151 C152 C153 3.9(5) . .
C126 C151 C152 C153 -178.7(3) . .
C151 C152 C153 C154 -4.1(6) . .
C152 C153 C154 C155 1.3(5) . .
C153 C154 C155 C164 -175.6(3) . .
C153 C154 C155 C156 1.5(5) . .
C164 C155 C156 C161 -2.6(5) . .
C154 C155 C156 C161 -179.8(3) . .
C164 C155 C156 C151 175.5(3) . .
C154 C155 C156 C151 -1.7(5) . .
C152 C151 C156 C155 -1.0(5) . .
C126 C151 C156 C155 -178.4(3) . .
C152 C151 C156 C161 177.0(3) . .
C126 C151 C156 C161 -0.4(5) . .
C155 C156 C161 C162 0.8(5) . .
C151 C156 C161 C162 -177.3(4) . .
C156 C161 C162 C163 1.1(6) . .
C161 C162 C163 C164 -1.0(6) . .
C162 C163 C164 C155 -0.9(5) . .
C162 C163 C164 C146 178.8(3) . .
C156 C155 C164 C163 2.7(5) . .
C154 C155 C164 C163 179.7(3) . .
C156 C155 C164 C146 -177.0(3) . .
C154 C155 C164 C146 0.0(4) . .
N141 C146 C164 C163 -8.5(4) . .
N141 C146 C164 C155 171.2(3) . .
N111 Co1 N211 C216 145.9(12) . .
N242 Co1 N211 C216 -76.4(4) 15 .
N122 Co1 N211 C216 90.2(4) . .
N222 Co1 N211 C216 -175.7(4) . .
N231 Co1 N211 C216 0.1(4) 15 .
N111 Co1 N211 C212 -35.7(14) . .
N242 Co1 N211 C212 102.0(3) 15 .
N122 Co1 N211 C212 -91.4(3) . .
N222 Co1 N211 C212 2.6(2) . .
N231 Co1 N211 C212 178.5(3) 15 .
C216 N211 C212 C213 -1.8(5) . .
Co1 N211 C212 C213 179.7(3) . .
C216 N211 C212 C223 177.7(4) . .
Co1 N211 C212 C223 -0.9(4) . .
N211 C212 C213 C214 1.4(6) . .
C223 C212 C213 C214 -178.0(4) . .
C212 C213 C214 C215 0.0(7) . .
C213 C214 C215 C216 -1.0(8) . .
C212 N211 C216 C215 0.7(7) . .
Co1 N211 C216 C215 179.1(4) . .
C214 C215 C216 N211 0.6(8) . .
C225 N221 N222 C223 -0.4(4) . .
C226 N221 N222 C223 -175.6(3) . .
C225 N221 N222 Co1 177.9(3) . .
C226 N221 N222 Co1 2.8(5) . .
N211 Co1 N222 C223 -4.0(2) . .
N111 Co1 N222 C223 172.6(2) . .
N242 Co1 N222 C223 -93.3(2) 15 .
N122 Co1 N222 C223 94.6(2) . .
N231 Co1 N222 C223 -26.2(7) 15 .
N211 Co1 N222 N221 177.7(4) . .
N111 Co1 N222 N221 -5.6(4) . .
N242 Co1 N222 N221 88.4(3) 15 .
N122 Co1 N222 N221 -83.7(3) . .
N231 Co1 N222 N221 155.5(5) 15 .
N221 N222 C223 C224 0.4(4) . .
Co1 N222 C223 C224 -178.5(2) . .
N221 N222 C223 C212 -176.0(3) . .
Co1 N222 C223 C212 5.1(4) . .
N211 C212 C223 N222 -2.9(5) . .
C213 C212 C223 N222 176.5(3) . .
N211 C212 C223 C224 -178.5(3) . .
C213 C212 C223 C224 0.9(6) . .
N222 C223 C224 C225 -0.2(4) . .
C212 C223 C224 C225 175.7(3) . .
N222 N221 C225 C224 0.3(4) . .
C226 N221 C225 C224 175.2(3) . .
C223 C224 C225 N221 -0.1(4) . .
C225 N221 C226 C251 -89.4(4) . .
N222 N221 C226 C251 84.9(4) . .
C236 N231 C232 C233 -1.8(6) . .
Co1 N231 C232 C233 -175.5(3) 14_455 .
C236 N231 C232 C243 178.1(4) . .
Co1 N231 C232 C243 4.5(5) 14_455 .
N231 C232 C233 C234 2.3(7) . .
C243 C232 C233 C234 -177.6(4) . .
C232 C233 C234 C235 -1.6(7) . .
C233 C234 C235 C236 0.5(7) . .
C232 N231 C236 C235 0.6(6) . .
Co1 N231 C236 C235 173.5(3) 14_455 .
C234 C235 C236 N231 0.0(7) . .
C245 N241 N242 C243 1.6(5) . .
C246 N241 N242 C243 175.0(4) . .
C245 N241 N242 Co1 175.6(4) . 14_455
C246 N241 N242 Co1 -11.0(6) . 14_455
N241 N242 C243 C244 -0.8(5) . .
Co1 N242 C243 C244 -176.6(4) 14_455 .
N241 N242 C243 C232 178.7(4) . .
Co1 N242 C243 C232 3.0(5) 14_455 .
N231 C232 C243 N242 -5.0(6) . .
C233 C232 C243 N242 174.9(4) . .
N231 C232 C243 C244 174.4(5) . .
C233 C232 C243 C244 -5.7(8) . .
N242 C243 C244 C245 -0.2(6) . .
C232 C243 C244 C245 -179.7(5) . .
N242 N241 C245 C244 -1.7(6) . .
C246 N241 C245 C244 -174.7(5) . .
C243 C244 C245 N241 1.1(7) . .
C245 N241 C246 C264 89.3(5) . .
N242 N241 C246 C264 -82.9(4) . .
N221 C226 C251 C252 3.3(5) . .
N221 C226 C251 C256 -177.4(3) . .
C256 C251 C252 C253 2.7(5) . .
C226 C251 C252 C253 -178.0(3) . .
C251 C252 C253 C254 0.0(6) . .
C252 C253 C254 C255 -2.8(5) . .
C253 C254 C255 C256 2.8(5) . .
C253 C254 C255 C264 -175.8(3) . .
C264 C255 C256 C251 178.5(3) . .
C254 C255 C256 C251 -0.1(5) . .
C264 C255 C256 C261 -1.5(5) . .
C254 C255 C256 C261 179.9(3) . .
C252 C251 C256 C255 -2.6(5) . .
C226 C251 C256 C255 178.1(3) . .
C252 C251 C256 C261 177.4(3) . .
C226 C251 C256 C261 -1.9(5) . .
C255 C256 C261 C262 1.3(5) . .
C251 C256 C261 C262 -178.6(3) . .
C256 C261 C262 C263 -1.5(6) . .
C261 C262 C263 C264 1.8(6) . .
C262 C263 C264 C255 -1.9(6) . .
C262 C263 C264 C246 178.6(3) . .
C256 C255 C264 C263 1.8(5) . .
C254 C255 C264 C263 -179.7(3) . .
C256 C255 C264 C246 -178.7(3) . .
C254 C255 C264 C246 -0.2(5) . .
N241 C246 C264 C263 -3.6(5) . .
N241 C246 C264 C255 176.9(3) . .
