#------------------------------------------------------------------------------
#$Date: 2017-02-18 22:29:37 +0200 (Sat, 18 Feb 2017) $
#$Revision: 192272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/96/7119679.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_7119679
loop_
_publ_author_name
'Roberto Berardozzi'
'Elena Badetti'
'Nadia Alessandra Carmo dos Santos'
'Klaus Wurst'
'Giulia Licini'
'Gennaro Pescitelli'
'Cristiano Zonta'
'Lorenzo Di Bari'
_publ_section_title
;
 Co(II)-induced giant vibrational CD provides a new design of methods for
 rapid and sensitive chirality recognition
;
_journal_name_full               Chem.Commun.
_journal_page_first              8428
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
;
 (C69 H66 Co3 N10 O6), 4(Cl O4), 4(C H4 O)
;
_chemical_formula_sum            'C73 H82 Cl4 Co3 N10 O26'
_chemical_formula_weight         1834.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.476(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3957(7)
_cell_length_b                   18.2215(8)
_cell_length_c                   16.1798(7)
_cell_measurement_reflns_used    37772
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     4143.9(3)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17547
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        23.997
_diffrn_reflns_theta_max         23.997
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 2861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         11453
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0806P)²+4.5903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                8684
_reflns_number_total             11453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc04167a2.cif
_cod_data_source_block           co3
_cod_database_code               7119679
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Co1 Co 0.63805(9) 0.64996(10) 0.96915(9) 0.0698(5) Uani 1 1 d . . . . .
Co2 Co 0.27855(8) 0.68085(9) 0.77333(8) 0.0538(3) Uani 1 1 d D . . . .
Co3 Co -0.09067(9) 0.68393(10) 0.57408(8) 0.0626(4) Uani 1 1 d . . . . .
O1 O -0.0025(4) 0.6466(5) 0.6753(4) 0.0646(18) Uani 1 1 d . . . . .
O2 O 0.1424(4) 0.6930(4) 0.7029(4) 0.0565(17) Uani 1 1 d . . . . .
O3 O 0.5578(4) 0.6179(4) 0.8615(4) 0.0624(19) Uani 1 1 d . . . . .
O4 O 0.4162(4) 0.6721(4) 0.8443(3) 0.0555(18) Uani 1 1 d . . . . .
O5 O 0.3194(7) 0.7609(5) 0.6938(6) 0.081(2) Uani 1 1 d D . . . .
H5A H 0.364(8) 0.769(6) 0.670(10) 0.14(7) Uiso 1 1 d D . . . .
H5B H 0.300(10) 0.7987(15) 0.714(7) 0.12(6) Uiso 1 1 d D . . . .
N1 N 0.7576(8) 0.6856(11) 1.0665(6) 0.115(5) Uani 1 1 d . . . . .
N2 N 0.5866(6) 0.6385(7) 1.0773(5) 0.081(3) Uani 1 1 d . . . . .
N3 N 0.7373(7) 0.5672(9) 0.9685(7) 0.095(4) Uani 1 1 d . . . . .
N4 N 0.6493(9) 0.7594(8) 0.9394(7) 0.092(4) Uani 1 1 d . . . . .
N5 N 0.2008(5) 0.5973(5) 0.8294(5) 0.051(2) Uani 1 1 d . . . . .
N6 N -0.2140(7) 0.7294(7) 0.4840(7) 0.091(4) Uani 1 1 d . . . . .
N7 N -0.0458(6) 0.6773(6) 0.4610(5) 0.063(2) Uani 1 1 d . . . . .
N8 N -0.0929(9) 0.7925(6) 0.6101(7) 0.081(3) Uani 1 1 d . . . . .
N9 N -0.1913(6) 0.6047(6) 0.5776(6) 0.073(3) Uani 1 1 d . . . . .
N10 N 0.3384(5) 0.5938(5) 0.7070(5) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.7146(11) 0.7213(12) 1.1324(9) 0.134(8) Uani 1 1 d . . . . .
H1A H 0.7616 0.7229 1.1861 0.161 Uiso 1 1 calc R U . . .
H1B H 0.6966 0.7718 1.1154 0.161 Uiso 1 1 calc R U . . .
C2 C 0.6290(8) 0.6799(11) 1.1440(7) 0.103(5) Uani 1 1 d . . . . .
C3 C 0.5962(9) 0.6859(14) 1.2155(8) 0.128(7) Uani 1 1 d . . . . .
H3 H 0.6293 0.7147 1.2606 0.153 Uiso 1 1 calc R U . . .
C4 C 0.5146(12) 0.6502(13) 1.2227(9) 0.144(9) Uani 1 1 d . . . . .
H4 H 0.4909 0.6543 1.2723 0.172 Uiso 1 1 calc R U . . .
C5 C 0.4681(9) 0.6081(10) 1.1556(8) 0.104(5) Uani 1 1 d . . . . .
H5 H 0.4106 0.5847 1.1580 0.124 Uiso 1 1 calc R U . . .
C6 C 0.5067(8) 0.6004(8) 1.0844(7) 0.081(4) Uani 1 1 d . . . . .
C7 C 0.4624(7) 0.5520(7) 1.0136(6) 0.060(3) Uani 1 1 d . . . . .
C8 C 0.3707(7) 0.5657(6) 0.9723(6) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.3381 0.6061 0.9884 0.072 Uiso 1 1 calc R U . . .
C9 C 0.3248(7) 0.5201(6) 0.9065(6) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.3739(9) 0.4586(7) 0.8872(7) 0.070(3) Uani 1 1 d . . . . .
H10 H 0.3431 0.4254 0.8457 0.084 Uiso 1 1 calc R U . . .
C11 C 0.4648(9) 0.4460(8) 0.9272(9) 0.081(3) Uani 1 1 d . . . . .
H11 H 0.4978 0.4056 0.9117 0.097 Uiso 1 1 calc R U . . .
C12 C 0.5096(9) 0.4922(8) 0.9908(8) 0.078(3) Uani 1 1 d . . . . .
H12 H 0.5728 0.4829 1.0188 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2262(7) 0.5362(7) 0.8648(7) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.1797 0.4998 0.8643 0.073 Uiso 1 1 calc R U . . .
C14 C 0.0975(6) 0.6098(6) 0.8005(6) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.0653 0.5617 0.7889 0.071 Uiso 1 1 calc R U . . .
C15 C 0.0797(7) 0.6539(6) 0.7203(6) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.0617(8) 0.6482(9) 0.8736(7) 0.083(4) Uani 1 1 d . . . . .
H16A H 0.0614 0.6122 0.9185 0.100 Uiso 1 1 calc R U . . .
H16B H 0.1070 0.6869 0.8972 0.100 Uiso 1 1 calc R U . . .
C17 C -0.0357(7) 0.6815(10) 0.8483(6) 0.075(3) Uani 1 1 d . . . . .
C18 C -0.1161(8) 0.6359(10) 0.8281(7) 0.086(4) Uani 1 1 d . . . . .
H18 H -0.1103 0.5846 0.8339 0.103 Uiso 1 1 calc R U . . .
C19 C -0.2056(10) 0.6688(13) 0.7990(9) 0.106(6) Uani 1 1 d . . . . .
H19 H -0.2594 0.6383 0.7862 0.127 Uiso 1 1 calc R U . . .
C20 C -0.2176(14) 0.7387(16) 0.7889(11) 0.128(9) Uani 1 1 d . . . . .
H20 H -0.2789 0.7577 0.7676 0.153 Uiso 1 1 calc R U . . .
C21 C -0.1420(19) 0.7852(14) 0.8092(13) 0.156(10) Uani 1 1 d . . . . .
H21 H -0.1512 0.8361 0.8029 0.187 Uiso 1 1 calc R U . . .
C22 C -0.0467(12) 0.7556(11) 0.8405(9) 0.107(5) Uani 1 1 d . . . . .
H22 H 0.0060 0.7871 0.8551 0.129 Uiso 1 1 calc R U . . .
C23 C 0.8193(10) 0.6189(16) 1.0961(11) 0.151(9) Uani 1 1 d . . . . .
H23A H 0.8856 0.6345 1.1157 0.181 Uiso 1 1 calc R U . . .
H23B H 0.7986 0.5961 1.1439 0.181 Uiso 1 1 calc R U . . .
C24 C 0.8136(9) 0.5677(13) 1.0312(11) 0.124(7) Uani 1 1 d . . . . .
C25 C 0.8829(11) 0.5099(16) 1.0390(13) 0.150(10) Uani 1 1 d . . . . .
H25 H 0.9352 0.5080 1.0851 0.180 Uiso 1 1 calc R U . . .
C26 C 0.8697(16) 0.4579(18) 0.9770(15) 0.173(12) Uani 1 1 d . . . . .
H26 H 0.9154 0.4210 0.9778 0.208 Uiso 1 1 calc R U . . .
C27 C 0.7914(14) 0.4598(11) 0.9152(14) 0.136(7) Uani 1 1 d . . . . .
H27 H 0.7828 0.4226 0.8740 0.163 Uiso 1 1 calc R U . . .
C28 C 0.7237(11) 0.5125(10) 0.9087(12) 0.104(5) Uani 1 1 d . . . . .
H28 H 0.6691 0.5115 0.8647 0.125 Uiso 1 1 calc R U . . .
C29 C 0.8089(12) 0.7408(14) 1.0247(10) 0.130(7) Uani 1 1 d . . . . .
H29A H 0.8451 0.7161 0.9881 0.157 Uiso 1 1 calc R U . . .
H29B H 0.8534 0.7689 1.0675 0.157 Uiso 1 1 calc R U . . .
C30 C 0.7359(13) 0.7913(11) 0.9731(11) 0.110(6) Uani 1 1 d . . . . .
C31 C 0.7537(15) 0.8625(14) 0.9574(13) 0.131(8) Uani 1 1 d . . . . .
H31 H 0.8138 0.8829 0.9800 0.157 Uiso 1 1 calc R U . . .
C32 C 0.6798(18) 0.9076(13) 0.9055(15) 0.144(9) Uani 1 1 d . . . . .
H32 H 0.6903 0.9575 0.8960 0.173 Uiso 1 1 calc R U . . .
C33 C 0.5932(15) 0.8744(10) 0.8704(12) 0.122(6) Uani 1 1 d . . . . .
H33 H 0.5440 0.9002 0.8344 0.146 Uiso 1 1 calc R U . . .
C34 C 0.5826(12) 0.7998(8) 0.8915(10) 0.088(4) Uani 1 1 d . . . . .
H34 H 0.5236 0.7773 0.8697 0.106 Uiso 1 1 calc R U . . .
C101 C -0.1765(10) 0.7638(10) 0.4171(8) 0.096(5) Uani 1 1 d . . . . .
H10A H -0.1577 0.8144 0.4335 0.115 Uiso 1 1 calc R U . . .
H10B H -0.2263 0.7656 0.3653 0.115 Uiso 1 1 calc R U . . .
C102 C -0.0921(8) 0.7228(7) 0.4000(7) 0.074(3) Uani 1 1 d . . . . .
C103 C -0.0580(9) 0.7338(8) 0.3273(7) 0.083(4) Uani 1 1 d . . . . .
H103 H -0.0907 0.7653 0.2847 0.100 Uiso 1 1 calc R U . . .
C104 C 0.0232(9) 0.6990(8) 0.3169(7) 0.081(4) Uani 1 1 d . . . . .
H104 H 0.0497 0.7093 0.2699 0.098 Uiso 1 1 calc R U . . .
C105 C 0.0638(8) 0.6498(8) 0.3756(7) 0.077(3) Uani 1 1 d . . . . .
H105 H 0.1155 0.6215 0.3669 0.093 Uiso 1 1 calc R U . . .
C106 C 0.0296(7) 0.6405(7) 0.4491(6) 0.062(3) Uani 1 1 d . . . . .
C107 C 0.0697(7) 0.5833(6) 0.5141(6) 0.058(3) Uani 1 1 d . . . . .
C108 C 0.1627(7) 0.5876(6) 0.5604(6) 0.058(3) Uani 1 1 d . . . . .
H108 H 0.2015 0.6271 0.5516 0.069 Uiso 1 1 calc R U . . .
C109 C 0.1985(7) 0.5344(6) 0.6192(6) 0.052(2) Uani 1 1 d . . . . .
C110 C 0.1433(7) 0.4759(6) 0.6305(7) 0.060(3) Uani 1 1 d . . . . .
H110 H 0.1691 0.4384 0.6685 0.072 Uiso 1 1 calc R U . . .
C111 C 0.0500(8) 0.4713(7) 0.5864(8) 0.072(3) Uani 1 1 d . . . . .
H111 H 0.0108 0.4325 0.5964 0.087 Uiso 1 1 calc R U . . .
C112 C 0.0155(7) 0.5248(6) 0.5274(7) 0.061(3) Uani 1 1 d . . . . .
H112 H -0.0471 0.5208 0.4955 0.073 Uiso 1 1 calc R U . . .
C113 C 0.2992(7) 0.5383(6) 0.6658(7) 0.061(3) Uani 1 1 d . . . . .
H113 H 0.3371 0.4965 0.6648 0.073 Uiso 1 1 calc R U . . .
C114 C 0.4410(7) 0.5878(7) 0.7400(6) 0.069(3) Uani 1 1 d . . . . .
H114 H 0.4623 0.5360 0.7451 0.082 Uiso 1 1 calc R U . A 1
C115 C 0.4737(7) 0.6291(6) 0.8215(6) 0.055(3) Uani 1 1 d . . . . .
C123 C -0.2558(12) 0.7826(11) 0.5356(10) 0.109(6) Uani 1 1 d . . . . .
H12A H -0.2898 0.7563 0.5728 0.131 Uiso 1 1 calc R U . . .
H12B H -0.3011 0.8148 0.4984 0.131 Uiso 1 1 calc R U . . .
C124 C -0.1767(15) 0.8274(10) 0.5875(11) 0.110(5) Uani 1 1 d . . . . .
C125 C -0.1803(18) 0.9052(11) 0.6104(13) 0.133(7) Uani 1 1 d . . . . .
H125 H -0.2375 0.9310 0.5914 0.160 Uiso 1 1 calc R U . . .
C126 C -0.108(3) 0.9403(13) 0.656(2) 0.190(15) Uani 1 1 d . . . . .
H126 H -0.1121 0.9890 0.6741 0.227 Uiso 1 1 calc R U . . .
C127 C -0.0295(19) 0.9031(10) 0.6747(13) 0.137(8) Uani 1 1 d . . . . .
H127 H 0.0252 0.9278 0.7037 0.165 Uiso 1 1 calc R U . . .
C128 C -0.0196(13) 0.8301(8) 0.6554(10) 0.099(4) Uani 1 1 d . . . . .
H128 H 0.0392 0.8065 0.6744 0.119 Uiso 1 1 calc R U . . .
C129 C -0.2776(9) 0.6680(10) 0.4527(8) 0.101(5) Uani 1 1 d . . . . .
H12C H -0.2603 0.6473 0.4022 0.121 Uiso 1 1 calc R U . . .
H12D H -0.3431 0.6861 0.4363 0.121 Uiso 1 1 calc R U . . .
C130 C -0.2728(8) 0.6094(9) 0.5172(8) 0.084(4) Uani 1 1 d . . . . .
C131 C -0.3433(12) 0.5594(12) 0.5153(12) 0.118(6) Uani 1 1 d . . . . .
H131 H -0.4020 0.5658 0.4771 0.142 Uiso 1 1 calc R U . . .
C132 C -0.3297(11) 0.4987(12) 0.5692(13) 0.125(6) Uani 1 1 d . . . . .
H132 H -0.3768 0.4622 0.5639 0.150 Uiso 1 1 calc R U . . .
C133 C -0.2426(10) 0.4924(9) 0.6337(10) 0.103(5) Uani 1 1 d . . . . .
H133 H -0.2307 0.4531 0.6722 0.123 Uiso 1 1 calc R U . . .
C134 C -0.1783(8) 0.5490(8) 0.6337(9) 0.080(3) Uani 1 1 d . . . . .
H134 H -0.1218 0.5486 0.6757 0.096 Uiso 1 1 calc R U . . .
C116 C 0.490(2) 0.634(2) 0.671(2) 0.061(10) Uani 0.5 1 d . . P B 1
H11A H 0.4785 0.6868 0.6770 0.074 Uiso 0.5 1 calc R U P B 1
H11B H 0.5586 0.6261 0.6844 0.074 Uiso 0.5 1 calc R U P B 1
C117 C 0.4493(15) 0.6116(15) 0.5754(12) 0.087(9) Uani 0.5 1 d D . P B 1
C118 C 0.4447(18) 0.5386(15) 0.5505(15) 0.127(14) Uani 0.5 1 d D . P B 1
H118 H 0.4660 0.5017 0.5908 0.152 Uiso 0.5 1 calc R U P B 1
C119 C 0.408(2) 0.5193(17) 0.4649(19) 0.141(16) Uani 0.5 1 d D . P B 1
H119 H 0.4126 0.4705 0.4472 0.169 Uiso 0.5 1 calc R U P B 1
C120 C 0.366(4) 0.572(2) 0.4075(17) 0.18(3) Uani 0.5 1 d D . P B 1
H120 H 0.3307 0.5580 0.3539 0.222 Uiso 0.5 1 calc R U P B 1
C121 C 0.378(2) 0.645(2) 0.4307(15) 0.19(3) Uani 0.5 1 d D . P B 1
H121 H 0.3642 0.6815 0.3888 0.228 Uiso 0.5 1 calc R U P B 1
C122 C 0.409(3) 0.6653(15) 0.515(2) 0.135(15) Uiso 0.5 1 d D . P B 1
H122 H 0.4043 0.7143 0.5319 0.162 Uiso 0.5 1 calc R U P B 1
C216 C 0.506(2) 0.590(2) 0.685(2) 0.073(10) Uani 0.5 1 d . . P B 2
H21A H 0.4920 0.5502 0.6440 0.088 Uiso 0.5 1 calc R U P B 2
H21B H 0.5710 0.5838 0.7183 0.088 Uiso 0.5 1 calc R U P B 2
C217 C 0.497(2) 0.6611(13) 0.6416(13) 0.061(10) Uani 0.5 1 d D . P B 2
C218 C 0.5422(15) 0.7214(13) 0.6819(13) 0.078(7) Uani 0.5 1 d D . P B 2
H218 H 0.5790 0.7158 0.7371 0.094 Uiso 0.5 1 calc R U P B 2
C219 C 0.537(2) 0.7910(14) 0.645(2) 0.125(13) Uani 0.5 1 d D . P B 2
H219 H 0.5661 0.8320 0.6746 0.150 Uiso 0.5 1 calc R U P B 2
C220 C 0.485(3) 0.7968(18) 0.561(2) 0.19(3) Uani 0.5 1 d D . P B 2
H220 H 0.4804 0.8425 0.5338 0.224 Uiso 0.5 1 calc R U P B 2
C221 C 0.441(3) 0.735(2) 0.5180(17) 0.17(2) Uani 0.5 1 d D . P B 2
H221 H 0.4062 0.7399 0.4619 0.204 Uiso 0.5 1 calc R U P B 2
C222 C 0.446(2) 0.6669(17) 0.5560(16) 0.099(10) Uiso 0.5 1 d D . P B 2
H222 H 0.4180 0.6255 0.5262 0.119 Uiso 0.5 1 calc R U P B 2
O6 O 0.2557(7) 0.7598(5) 0.8596(6) 0.086(2) Uani 1 1 d D . . . .
H6 H 0.265(10) 0.759(9) 0.912(2) 0.103 Uiso 1 1 d D U . . .
C35 C 0.2385(19) 0.8340(11) 0.8458(18) 0.179(10) Uani 1 1 d . . . . .
H35A H 0.2306 0.8571 0.8978 0.268 Uiso 1 1 calc R U . . .
H35B H 0.2919 0.8563 0.8274 0.268 Uiso 1 1 calc R U . . .
H35C H 0.1811 0.8406 0.8023 0.268 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0169(2) 0.88670(19) 1.1806(2) 0.0846(9) Uani 1 1 d . . . . .
O7 O 0.0112(9) 0.8253(7) 1.1488(12) 0.168(6) Uani 1 1 d . . . . .
O8 O 0.0449(11) 0.9046(15) 1.2516(11) 0.243(11) Uani 1 1 d . . . . .
O9 O -0.1088(6) 0.8768(6) 1.1972(7) 0.108(3) Uani 1 1 d . . . . .
O10 O -0.0206(14) 0.9461(10) 1.1269(15) 0.248(12) Uani 1 1 d . . . . .
Cl2 Cl 0.5377(3) 0.8592(3) 1.3304(4) 0.1210(15) Uani 1 1 d . . . . .
O11 O 0.557(2) 0.9053(15) 1.4115(15) 0.284(12) Uani 1 1 d . . . . .
O12 O 0.4726(11) 0.8991(9) 1.2786(10) 0.173(6) Uani 1 1 d . . . . .
O13 O 0.6254(11) 0.8591(9) 1.3101(14) 0.199(8) Uani 1 1 d . . . . .
O14 O 0.5109(11) 0.7907(8) 1.3482(11) 0.172(6) Uani 1 1 d . . . . .
Cl3 Cl -0.2289(7) 0.5158(4) 0.2963(6) 0.180(3) Uani 1 1 d . . . . .
Cl4 Cl 1.1581(4) 0.5636(4) 1.1492(4) 0.1482(19) Uani 1 1 d . . . . .
O19 O 1.114(2) 0.4900(17) 1.1428(17) 0.272(11) Uiso 1 1 d . . . . .
O15 O -0.248(3) 0.600(3) 0.278(3) 0.232(19) Uiso 0.5 1 d . . P C 1
O16 O -0.204(2) 0.486(2) 0.384(2) 0.175(11) Uiso 0.5 1 d . . P C 1
O17 O -0.321(4) 0.486(3) 0.252(3) 0.216(17) Uiso 0.5 1 d . . P C 1
O18 O -0.184(3) 0.490(2) 0.234(3) 0.204(14) Uiso 0.5 1 d . . P C 1
O20 O 1.221(2) 0.5872(18) 1.100(2) 0.154(10) Uiso 0.5 1 d . . P D 1
O21 O 1.217(4) 0.588(3) 1.238(3) 0.25(2) Uiso 0.5 1 d . . P D 1
O22 O 1.072(2) 0.6219(18) 1.1212(19) 0.157(10) Uiso 0.5 1 d . . P D 1
O15A O -0.1884(19) 0.5888(15) 0.3061(16) 0.121(8) Uiso 0.5 1 d . . P C 2
O16A O -0.330(3) 0.515(2) 0.327(3) 0.199(14) Uiso 0.5 1 d . . P C 2
O17A O -0.278(3) 0.493(2) 0.215(2) 0.166(11) Uiso 0.5 1 d . . P C 2
O18A O -0.186(5) 0.440(5) 0.316(5) 0.35(3) Uiso 0.5 1 d . . P C 2
O20A O 1.175(2) 0.551(2) 1.068(2) 0.167(11) Uiso 0.5 1 d . . P D 2
O21A O 1.259(3) 0.530(2) 1.217(3) 0.199(14) Uiso 0.5 1 d . . P D 2
O22A O 1.106(2) 0.5893(19) 1.195(2) 0.167(11) Uiso 0.5 1 d . . P D 2
O23 O 0.2923(11) 0.7427(9) 1.0244(8) 0.156(5) Uani 1 1 d . . . . .
C36 C 0.375(2) 0.7858(17) 1.060(2) 0.218(14) Uani 1 1 d . . . . .
O24 O 0.4155(19) 0.8996(16) 0.7251(18) 0.145(9) Uiso 0.5 1 d . . P . .
C37 C 0.469(4) 0.901(3) 0.658(4) 0.185(19) Uiso 0.5 1 d . . P . .
O26 O 0.2274(17) 0.7746(14) 0.5185(15) 0.126(7) Uiso 0.5 1 d . . P E 1
C39 C 0.172(3) 0.840(3) 0.499(3) 0.130(16) Uiso 0.5 1 d . . P E 1
O27 O 0.303(3) 0.807(2) 0.378(3) 0.204(15) Uiso 0.5 1 d . . P F 1
C40 C 0.260(3) 0.780(3) 0.273(3) 0.161(16) Uiso 0.5 1 d . . P F 1
O25 O 0.135(2) 0.749(2) 1.069(2) 0.184(12) Uiso 0.5 1 d . . P G 2
C38 C 0.215(4) 0.760(4) 1.146(4) 0.20(2) Uiso 0.5 1 d . . P G 2
O26A O 0.205(2) 0.8431(16) 0.5888(19) 0.145(9) Uiso 0.5 1 d . . P H 2
C39A C 0.146(3) 0.820(2) 0.512(3) 0.107(13) Uiso 0.5 1 d . . P H 2
O28 O 0.356(2) 0.5517(17) 0.3531(19) 0.130(8) Uiso 0.5 1 d . . P I 2
C41 C 0.414(5) 0.507(4) 0.356(5) 0.23(3) Uiso 0.5 1 d . . P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Co1 N2 118.4(3) . .
O3 Co1 N4 98.1(4) . .
N2 Co1 N4 111.0(5) . .
O3 Co1 N3 93.0(4) . .
N2 Co1 N3 107.8(4) . .
N4 Co1 N3 127.6(5) . .
O3 Co1 N1 163.5(3) . .
N2 Co1 N1 77.7(4) . .
N4 Co1 N1 77.9(6) . .
N3 Co1 N1 77.4(6) . .
O2 Co2 O4 178.2(3) . .
O2 Co2 O6 91.6(3) . .
O4 Co2 O6 87.3(3) . .
O2 Co2 O5 86.8(3) . .
O4 Co2 O5 91.8(3) . .
O6 Co2 O5 92.1(4) . .
O2 Co2 N10 103.6(3) . .
O4 Co2 N10 77.6(3) . .
O6 Co2 N10 164.7(3) . .
O5 Co2 N10 90.6(3) . .
O2 Co2 N5 78.1(3) . .
O4 Co2 N5 103.3(3) . .
O6 Co2 N5 91.9(3) . .
O5 Co2 N5 164.5(3) . .
N10 Co2 N5 89.4(3) . .
O1 Co3 N9 93.8(4) . .
O1 Co3 N8 98.2(4) . .
N9 Co3 N8 127.7(4) . .
O1 Co3 N7 116.6(3) . .
N9 Co3 N7 109.9(4) . .
N8 Co3 N7 109.4(4) . .
O1 Co3 N6 165.0(3) . .
N9 Co3 N6 79.1(5) . .
N8 Co3 N6 76.5(5) . .
N7 Co3 N6 78.3(4) . .
C15 O1 Co3 143.6(7) . .
C15 O2 Co2 118.0(6) . .
C115 O3 Co1 136.5(7) . .
C115 O4 Co2 120.0(6) . .
Co2 O5 H5A 139(10) . .
Co2 O5 H5B 100(3) . .
H5A O5 H5B 113(5) . .
C1 N1 C29 110.6(16) . .
C1 N1 C23 115.2(14) . .
C29 N1 C23 111.7(13) . .
C1 N1 Co1 105.2(8) . .
C29 N1 Co1 105.4(8) . .
C23 N1 Co1 107.9(12) . .
C2 N2 C6 117.2(9) . .
C2 N2 Co1 116.2(8) . .
C6 N2 Co1 126.0(7) . .
C24 N3 C28 120.8(16) . .
C24 N3 Co1 116.7(14) . .
C28 N3 Co1 122.5(9) . .
C34 N4 C30 118.6(16) . .
C34 N4 Co1 126.2(9) . .
C30 N4 Co1 115.2(14) . .
C13 N5 C14 116.7(8) . .
C13 N5 Co2 132.2(7) . .
C14 N5 Co2 109.3(6) . .
C101 N6 C129 112.2(12) . .
C101 N6 C123 113.4(13) . .
C129 N6 C123 113.1(12) . .
C101 N6 Co3 106.2(7) . .
C129 N6 Co3 107.2(8) . .
C123 N6 Co3 103.9(8) . .
C106 N7 C102 119.7(9) . .
C106 N7 Co3 125.4(7) . .
C102 N7 Co3 114.3(7) . .
C128 N8 C124 117.6(15) . .
C128 N8 Co3 126.0(10) . .
C124 N8 Co3 116.4(12) . .
C134 N9 C130 120.3(12) . .
C134 N9 Co3 123.5(7) . .
C130 N9 Co3 116.2(10) . .
C113 N10 C114 115.5(9) . .
C113 N10 Co2 130.8(7) . .
C114 N10 Co2 110.4(6) . .
C2 C1 N1 110.6(13) . .
C2 C1 H1A 109.5 . .
N1 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
C3 C2 N2 123.5(12) . .
C3 C2 C1 121.4(13) . .
N2 C2 C1 115.1(10) . .
C2 C3 C4 120.1(14) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C4 C5 118.4(12) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C4 C5 C6 119.8(13) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
N2 C6 C5 120.8(11) . .
N2 C6 C7 117.8(9) . .
C5 C6 C7 121.4(11) . .
C8 C7 C12 119.6(11) . .
C8 C7 C6 118.6(10) . .
C12 C7 C6 121.7(10) . .
C7 C8 C9 120.7(10) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 117.9(10) . .
C10 C9 C13 123.0(10) . .
C8 C9 C13 118.9(10) . .
C11 C10 C9 120.9(11) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.3(12) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 120.4(11) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N5 C13 C9 122.6(10) . .
N5 C13 H13 118.7 . .
C9 C13 H13 118.7 . .
N5 C14 C15 109.2(8) . .
N5 C14 C16 107.8(8) . .
C15 C14 C16 113.2(9) . .
N5 C14 H14 108.9 . .
C15 C14 H14 108.9 . .
C16 C14 H14 108.9 . .
O2 C15 O1 125.1(9) . .
O2 C15 C14 120.8(8) . .
O1 C15 C14 114.1(9) . .
C17 C16 C14 114.7(9) . .
C17 C16 H16A 108.6 . .
C14 C16 H16A 108.6 . .
C17 C16 H16B 108.6 . .
C14 C16 H16B 108.6 . .
H16A C16 H16B 107.6 . .
C22 C17 C18 119.4(14) . .
C22 C17 C16 120.6(14) . .
C18 C17 C16 119.9(15) . .
C17 C18 C19 118.3(17) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
C20 C19 C18 123.5(19) . .
C20 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
C19 C20 C21 120.3(19) . .
C19 C20 H20 119.9 . .
C21 C20 H20 119.9 . .
C20 C21 C22 120(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C17 C22 C21 118.7(19) . .
C17 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C24 C23 N1 111.2(14) . .
C24 C23 H23A 109.4 . .
N1 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
N1 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
N3 C24 C23 119.0(17) . .
N3 C24 C25 121(2) . .
C23 C24 C25 119.8(17) . .
C26 C25 C24 117.4(17) . .
C26 C25 H25 121.3 . .
C24 C25 H25 121.3 . .
C27 C26 C25 120(2) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 124(2) . .
C26 C27 H27 118.2 . .
C28 C27 H27 118.2 . .
C27 C28 N3 118.0(19) . .
C27 C28 H28 121.0 . .
N3 C28 H28 121.0 . .
N1 C29 C30 108.0(13) . .
N1 C29 H29A 110.1 . .
C30 C29 H29A 110.1 . .
N1 C29 H29B 110.1 . .
C30 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
C31 C30 N4 121(2) . .
C31 C30 C29 123.5(18) . .
N4 C30 C29 115.1(17) . .
C30 C31 C32 120.2(18) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C33 C32 C31 118(2) . .
C33 C32 H32 121.1 . .
C31 C32 H32 121.1 . .
C32 C33 C34 117(2) . .
C32 C33 H33 121.6 . .
C34 C33 H33 121.6 . .
N4 C34 C33 125.0(16) . .
N4 C34 H34 117.5 . .
C33 C34 H34 117.5 . .
N6 C101 C102 111.6(11) . .
N6 C101 H10A 109.3 . .
C102 C101 H10A 109.3 . .
N6 C101 H10B 109.3 . .
C102 C101 H10B 109.3 . .
H10A C101 H10B 108.0 . .
N7 C102 C103 120.1(11) . .
N7 C102 C101 117.5(10) . .
C103 C102 C101 122.3(11) . .
C104 C103 C102 120.4(12) . .
C104 C103 H103 119.8 . .
C102 C103 H103 119.8 . .
C105 C104 C103 118.2(11) . .
C105 C104 H104 120.9 . .
C103 C104 H104 120.9 . .
C104 C105 C106 120.3(12) . .
C104 C105 H105 119.8 . .
C106 C105 H105 119.8 . .
N7 C106 C105 120.9(11) . .
N7 C106 C107 116.9(9) . .
C105 C106 C107 121.9(10) . .
C112 C107 C108 118.4(10) . .
C112 C107 C106 120.4(9) . .
C108 C107 C106 121.2(9) . .
C109 C108 C107 120.4(10) . .
C109 C108 H108 119.8 . .
C107 C108 H108 119.8 . .
C110 C109 C108 120.0(9) . .
C110 C109 C113 120.1(9) . .
C108 C109 C113 119.7(9) . .
C109 C110 C111 120.6(10) . .
C109 C110 H110 119.7 . .
C111 C110 H110 119.7 . .
C112 C111 C110 118.6(10) . .
C112 C111 H111 120.7 . .
C110 C111 H111 120.7 . .
C107 C112 C111 121.9(10) . .
C107 C112 H112 119.0 . .
C111 C112 H112 119.0 . .
N10 C113 C109 125.3(10) . .
N10 C113 H113 117.4 . .
C109 C113 H113 117.4 . .
C216 C114 N10 121.4(14) . .
C216 C114 C115 114.1(16) . .
N10 C114 C115 112.5(8) . .
N10 C114 C116 104.8(14) . .
C115 C114 C116 103.7(15) . .
N10 C114 H114 111.8 . .
C115 C114 H114 111.8 . .
C116 C114 H114 111.8 . .
O4 C115 O3 125.0(8) . .
O4 C115 C114 118.0(8) . .
O3 C115 C114 117.0(9) . .
N6 C123 C124 108.5(12) . .
N6 C123 H12A 110.0 . .
C124 C123 H12A 110.0 . .
N6 C123 H12B 110.0 . .
C124 C123 H12B 110.0 . .
H12A C123 H12B 108.4 . .
N8 C124 C125 118(2) . .
N8 C124 C123 115.0(15) . .
C125 C124 C123 127.0(18) . .
C126 C125 C124 123(2) . .
C126 C125 H125 118.4 . .
C124 C125 H125 118.4 . .
C127 C126 C125 115(2) . .
C127 C126 H126 122.5 . .
C125 C126 H126 122.5 . .
C126 C127 C128 125(3) . .
C126 C127 H127 117.3 . .
C128 C127 H127 117.3 . .
N8 C128 C127 120.6(19) . .
N8 C128 H128 119.7 . .
C127 C128 H128 119.7 . .
N6 C129 C130 112.1(10) . .
N6 C129 H12C 109.2 . .
C130 C129 H12C 109.2 . .
N6 C129 H12D 109.2 . .
C130 C129 H12D 109.2 . .
H12C C129 H12D 107.9 . .
N9 C130 C131 120.0(16) . .
N9 C130 C129 116.9(12) . .
C131 C130 C129 123.0(13) . .
C130 C131 C132 120.9(16) . .
C130 C131 H131 119.5 . .
C132 C131 H131 119.5 . .
C131 C132 C133 119.6(16) . .
C131 C132 H132 120.2 . .
C133 C132 H132 120.2 . .
C134 C133 C132 114.4(15) . .
C134 C133 H133 122.8 . .
C132 C133 H133 122.8 . .
N9 C134 C133 124.4(12) . .
N9 C134 H134 117.8 . .
C133 C134 H134 117.8 . .
C117 C116 C114 114(2) . .
C117 C116 H11A 108.8 . .
C114 C116 H11A 108.8 . .
C117 C116 H11B 108.8 . .
C114 C116 H11B 108.8 . .
H11A C116 H11B 107.7 . .
C118 C117 C122 118.5(17) . .
C118 C117 C116 121(2) . .
C122 C117 C116 120(3) . .
C117 C118 C119 120.4(18) . .
C117 C118 H118 119.8 . .
C119 C118 H118 119.8 . .
C120 C119 C118 120.3(19) . .
C120 C119 H119 119.8 . .
C118 C119 H119 119.8 . .
C119 C120 C121 118(2) . .
C119 C120 H120 120.8 . .
C121 C120 H120 120.8 . .
C120 C121 C122 121.1(19) . .
C120 C121 H121 119.5 . .
C122 C121 H121 119.5 . .
C121 C122 C117 119.3(18) . .
C121 C122 H122 120.3 . .
C117 C122 H122 120.3 . .
C114 C216 C217 109(2) . .
C114 C216 H21A 109.9 . .
C217 C216 H21A 109.9 . .
C114 C216 H21B 109.9 . .
C217 C216 H21B 109.9 . .
H21A C216 H21B 108.3 . .
C218 C217 C222 119.6(17) . .
C218 C217 C216 120(2) . .
C222 C217 C216 121(3) . .
C217 C218 C219 123.1(17) . .
C217 C218 H218 118.5 . .
C219 C218 H218 118.5 . .
C220 C219 C218 117.0(18) . .
C220 C219 H219 121.5 . .
C218 C219 H219 121.5 . .
C219 C220 C221 120.7(18) . .
C219 C220 H220 119.7 . .
C221 C220 H220 119.7 . .
C222 C221 C220 121.4(19) . .
C222 C221 H221 119.3 . .
C220 C221 H221 119.3 . .
C221 C222 C217 118.2(17) . .
C221 C222 H222 120.9 . .
C217 C222 H222 120.9 . .
C35 O6 Co2 128.0(13) . .
C35 O6 H6 100(10) . .
Co2 O6 H6 131(10) . .
O6 C35 H35A 109.5 . .
O6 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O6 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O7 Cl1 O8 109.8(13) . .
O7 Cl1 O10 112.9(12) . .
O8 Cl1 O10 106.1(16) . .
O7 Cl1 O9 109.9(8) . .
O8 Cl1 O9 110.2(10) . .
O10 Cl1 O9 107.9(8) . .
O12 Cl2 O14 116.4(11) . .
O12 Cl2 O13 114.2(12) . .
O14 Cl2 O13 111.6(10) . .
O12 Cl2 O11 102.2(14) . .
O14 Cl2 O11 109.2(13) . .
O13 Cl2 O11 101.6(15) . .
O17A Cl3 O15A 118.3(19) . .
O18 Cl3 O17 91(3) . .
O18 Cl3 O16 121(2) . .
O17 Cl3 O16 110(3) . .
O17A Cl3 O18A 92(3) . .
O15A Cl3 O18A 132(3) . .
O18 Cl3 O15 106(3) . .
O17 Cl3 O15 100(3) . .
O16 Cl3 O15 122(2) . .
O17A Cl3 O16A 89(2) . .
O15A Cl3 O16A 109.9(19) . .
O18A Cl3 O16A 106(3) . .
O22A Cl4 O20A 149(2) . .
O22A Cl4 O19 94.4(19) . .
O20 Cl4 O19 124.0(18) . .
O20A Cl4 O19 86.7(18) . .
O20 Cl4 O21 98(2) . .
O19 Cl4 O21 117(2) . .
O20 Cl4 O22 100.8(17) . .
O19 Cl4 O22 106.7(16) . .
O21 Cl4 O22 107(2) . .
O22A Cl4 O21A 107(2) . .
O20A Cl4 O21A 104(2) . .
O19 Cl4 O21A 90.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.959(6) .
Co1 N2 2.052(9) .
Co1 N4 2.067(14) .
Co1 N3 2.078(14) .
Co1 N1 2.166(10) .
Co2 O2 2.055(6) .
Co2 O4 2.071(6) .
Co2 O6 2.080(9) .
Co2 O5 2.111(9) .
Co2 N10 2.193(8) .
Co2 N5 2.197(8) .
Co3 O1 1.965(7) .
Co3 N9 2.055(11) .
Co3 N8 2.065(12) .
Co3 N7 2.072(8) .
Co3 N6 2.201(9) .
O1 C15 1.255(11) .
O2 C15 1.230(12) .
O3 C115 1.260(11) .
O4 C115 1.252(12) .
O5 H5A 0.83(3) .
O5 H5B 0.83(3) .
N1 C1 1.492(19) .
N1 C29 1.49(2) .
N1 C23 1.52(3) .
N2 C2 1.350(16) .
N2 C6 1.370(15) .
N3 C24 1.325(18) .
N3 C28 1.37(2) .
N4 C34 1.319(19) .
N4 C30 1.377(18) .
N5 C13 1.270(13) .
N5 C14 1.477(12) .
N6 C101 1.451(17) .
N6 C129 1.47(2) .
N6 C123 1.489(18) .
N7 C106 1.325(13) .
N7 C102 1.350(14) .
N8 C128 1.335(19) .
N8 C124 1.343(19) .
N9 C134 1.346(16) .
N9 C130 1.358(14) .
N10 C113 1.273(13) .
N10 C114 1.461(12) .
C1 C2 1.492(19) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C3 1.345(16) .
C3 C4 1.37(2) .
C3 H3 0.9400 .
C4 C5 1.38(2) .
C4 H4 0.9400 .
C5 C6 1.389(16) .
C5 H5 0.9400 .
C6 C7 1.477(16) .
C7 C8 1.368(14) .
C7 C12 1.376(17) .
C8 C9 1.398(14) .
C8 H8 0.9400 .
C9 C10 1.397(16) .
C9 C13 1.464(15) .
C10 C11 1.349(16) .
C10 H10 0.9400 .
C11 C12 1.377(18) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C15 1.501(14) .
C14 C16 1.555(15) .
C14 H14 0.9900 .
C16 C17 1.501(16) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 C22 1.36(2) .
C17 C18 1.405(19) .
C18 C19 1.41(2) .
C18 H18 0.9400 .
C19 C20 1.29(3) .
C19 H19 0.9400 .
C20 C21 1.36(3) .
C20 H20 0.9400 .
C21 C22 1.46(3) .
C21 H21 0.9400 .
C22 H22 0.9400 .
C23 C24 1.39(3) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 C25 1.44(3) .
C25 C26 1.36(3) .
C25 H25 0.9400 .
C26 C27 1.34(3) .
C26 H26 0.9400 .
C27 C28 1.36(2) .
C27 H27 0.9400 .
C28 H28 0.9400 .
C29 C30 1.51(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 C31 1.36(3) .
C31 C32 1.46(3) .
C31 H31 0.9400 .
C32 C33 1.39(3) .
C32 H32 0.9400 .
C33 C34 1.42(2) .
C33 H33 0.9400 .
C34 H34 0.9400 .
C101 C102 1.503(18) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C102 C103 1.383(16) .
C103 C104 1.372(18) .
C103 H103 0.9400 .
C104 C105 1.345(17) .
C104 H104 0.9400 .
C105 C106 1.392(15) .
C105 H105 0.9400 .
C106 C107 1.504(15) .
C107 C112 1.366(15) .
C107 C108 1.389(13) .
C108 C109 1.378(14) .
C108 H108 0.9400 .
C109 C110 1.366(14) .
C109 C113 1.484(13) .
C110 C111 1.380(15) .
C110 H110 0.9400 .
C111 C112 1.380(16) .
C111 H111 0.9400 .
C112 H112 0.9400 .
C113 H113 0.9400 .
C114 C216 1.42(4) .
C114 C115 1.504(14) .
C114 C116 1.67(3) .
C114 H114 0.9900 .
C123 C124 1.50(3) .
C123 H12A 0.9800 .
C123 H12B 0.9800 .
C124 C125 1.47(3) .
C125 C126 1.31(4) .
C125 H125 0.9400 .
C126 C127 1.29(4) .
C126 H126 0.9400 .
C127 C128 1.38(2) .
C127 H127 0.9400 .
C128 H128 0.9400 .
C129 C130 1.48(2) .
C129 H12C 0.9800 .
C129 H12D 0.9800 .
C130 C131 1.36(2) .
C131 C132 1.40(3) .
C131 H131 0.9400 .
C132 C133 1.45(2) .
C132 H132 0.9400 .
C133 C134 1.387(19) .
C133 H133 0.9400 .
C134 H134 0.9400 .
C116 C117 1.58(4) .
C116 H11A 0.9800 .
C116 H11B 0.9800 .
C117 C118 1.39(2) .
C117 C122 1.41(2) .
C118 C119 1.42(2) .
C118 H118 0.9400 .
C119 C120 1.38(2) .
C119 H119 0.9400 .
C120 C121 1.39(2) .
C120 H120 0.9400 .
C121 C122 1.40(2) .
C121 H121 0.9400 .
C122 H122 0.9400 .
C216 C217 1.47(4) .
C216 H21A 0.9800 .
C216 H21B 0.9800 .
C217 C218 1.37(2) .
C217 C222 1.42(2) .
C218 C219 1.40(2) .
C218 H218 0.9400 .
C219 C220 1.39(2) .
C219 H219 0.9400 .
C220 C221 1.41(2) .
C220 H220 0.9400 .
C221 C222 1.38(2) .
C221 H221 0.9400 .
C222 H222 0.9400 .
O6 C35 1.38(2) .
O6 H6 0.84(3) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
Cl1 O7 1.331(11) .
Cl1 O8 1.332(13) .
Cl1 O10 1.382(15) .
Cl1 O9 1.418(10) .
Cl2 O12 1.331(14) .
Cl2 O14 1.355(13) .
Cl2 O13 1.372(15) .
Cl2 O11 1.53(2) .
Cl3 O18 1.38(4) .
Cl3 O17A 1.42(4) .
Cl3 O15A 1.45(3) .
Cl3 O17 1.47(5) .
Cl3 O16 1.48(4) .
Cl3 O18A 1.51(9) .
Cl3 O15 1.58(5) .
Cl3 O16A 1.63(4) .
Cl4 O22A 1.26(4) .
Cl4 O20 1.40(3) .
Cl4 O20A 1.41(3) .
Cl4 O19 1.48(3) .
Cl4 O21 1.57(5) .
Cl4 O22 1.62(3) .
Cl4 O21A 1.72(4) .
O23 C36 1.44(3) .
O24 C37 1.47(6) .
O26 C39 1.43(5) .
O27 C40 1.74(6) .
O25 C38 1.52(6) .
O26A C39A 1.42(5) .
O28 C41 1.16(7) .
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
C29 N1 C1 C2 152.5(15) . . . .
C23 N1 C1 C2 -79.7(18) . . . .
Co1 N1 C1 C2 39.1(18) . . . .
C6 N2 C2 C3 -1(3) . . . .
Co1 N2 C2 C3 171.2(16) . . . .
C6 N2 C2 C1 -178.9(16) . . . .
Co1 N2 C2 C1 -7(2) . . . .
N1 C1 C2 C3 158.5(18) . . . .
N1 C1 C2 N2 -23(2) . . . .
N2 C2 C3 C4 -1(3) . . . .
C1 C2 C3 C4 177(2) . . . .
C2 C3 C4 C5 0(3) . . . .
C3 C4 C5 C6 3(3) . . . .
C2 N2 C6 C5 4(2) . . . .
Co1 N2 C6 C5 -167.2(11) . . . .
C2 N2 C6 C7 -177.0(13) . . . .
Co1 N2 C6 C7 12.0(17) . . . .
C4 C5 C6 N2 -5(2) . . . .
C4 C5 C6 C7 176.0(16) . . . .
N2 C6 C7 C8 -119.6(12) . . . .
C5 C6 C7 C8 59.5(17) . . . .
N2 C6 C7 C12 63.2(16) . . . .
C5 C6 C7 C12 -117.7(15) . . . .
C12 C7 C8 C9 -0.8(16) . . . .
C6 C7 C8 C9 -178.1(10) . . . .
C7 C8 C9 C10 3.0(15) . . . .
C7 C8 C9 C13 179.2(10) . . . .
C8 C9 C10 C11 -4.1(16) . . . .
C13 C9 C10 C11 179.9(11) . . . .
C9 C10 C11 C12 2.9(19) . . . .
C8 C7 C12 C11 -0.4(17) . . . .
C6 C7 C12 C11 176.8(11) . . . .
C10 C11 C12 C7 -0.6(19) . . . .
C14 N5 C13 C9 -171.6(9) . . . .
Co2 N5 C13 C9 25.5(16) . . . .
C10 C9 C13 N5 -126.4(12) . . . .
C8 C9 C13 N5 57.6(15) . . . .
C13 N5 C14 C15 -145.1(9) . . . .
Co2 N5 C14 C15 21.5(10) . . . .
C13 N5 C14 C16 91.7(12) . . . .
Co2 N5 C14 C16 -101.8(9) . . . .
Co2 O2 C15 O1 -168.1(8) . . . .
Co2 O2 C15 C14 11.9(12) . . . .
Co3 O1 C15 O2 -7.4(18) . . . .
Co3 O1 C15 C14 172.6(8) . . . .
N5 C14 C15 O2 -23.3(13) . . . .
C16 C14 C15 O2 96.7(11) . . . .
N5 C14 C15 O1 156.7(8) . . . .
C16 C14 C15 O1 -83.3(11) . . . .
N5 C14 C16 C17 165.7(11) . . . .
C15 C14 C16 C17 44.9(15) . . . .
C14 C16 C17 C22 -105.9(15) . . . .
C14 C16 C17 C18 70.7(14) . . . .
C22 C17 C18 C19 1.1(17) . . . .
C16 C17 C18 C19 -175.6(11) . . . .
C17 C18 C19 C20 1(2) . . . .
C18 C19 C20 C21 -2(3) . . . .
C19 C20 C21 C22 1(3) . . . .
C18 C17 C22 C21 -2(2) . . . .
C16 C17 C22 C21 175.0(12) . . . .
C20 C21 C22 C17 0(2) . . . .
C1 N1 C23 C24 147.3(13) . . . .
C29 N1 C23 C24 -85.4(17) . . . .
Co1 N1 C23 C24 30.0(16) . . . .
C28 N3 C24 C23 -172.3(16) . . . .
Co1 N3 C24 C23 5(2) . . . .
C28 N3 C24 C25 -1(2) . . . .
Co1 N3 C24 C25 175.8(13) . . . .
N1 C23 C24 N3 -24(2) . . . .
N1 C23 C24 C25 164.8(15) . . . .
N3 C24 C25 C26 4(3) . . . .
C23 C24 C25 C26 175(2) . . . .
C24 C25 C26 C27 -4(4) . . . .
C25 C26 C27 C28 2(4) . . . .
C26 C27 C28 N3 1(3) . . . .
C24 N3 C28 C27 -1(2) . . . .
Co1 N3 C28 C27 -178.1(11) . . . .
C1 N1 C29 C30 -68.5(16) . . . .
C23 N1 C29 C30 161.7(14) . . . .
Co1 N1 C29 C30 44.7(16) . . . .
C34 N4 C30 C31 -1(2) . . . .
Co1 N4 C30 C31 178.8(11) . . . .
C34 N4 C30 C29 -178.2(12) . . . .
Co1 N4 C30 C29 1.2(16) . . . .
N1 C29 C30 C31 150.5(14) . . . .
N1 C29 C30 N4 -32.0(18) . . . .
N4 C30 C31 C32 1(2) . . . .
C29 C30 C31 C32 178.9(16) . . . .
C30 C31 C32 C33 -3(3) . . . .
C31 C32 C33 C34 3(2) . . . .
C30 N4 C34 C33 1(2) . . . .
Co1 N4 C34 C33 -178.3(10) . . . .
C32 C33 C34 N4 -2(2) . . . .
C129 N6 C101 C102 -82.4(13) . . . .
C123 N6 C101 C102 147.9(12) . . . .
Co3 N6 C101 C102 34.4(14) . . . .
C106 N7 C102 C103 -3.3(17) . . . .
Co3 N7 C102 C103 168.2(9) . . . .
C106 N7 C102 C101 -179.3(12) . . . .
Co3 N7 C102 C101 -7.8(15) . . . .
N6 C101 C102 N7 -19.8(18) . . . .
N6 C101 C102 C103 164.3(12) . . . .
N7 C102 C103 C104 -0.4(19) . . . .
C101 C102 C103 C104 175.4(13) . . . .
C102 C103 C104 C105 5(2) . . . .
C103 C104 C105 C106 -6.7(19) . . . .
C102 N7 C106 C105 2.1(17) . . . .
Co3 N7 C106 C105 -168.5(8) . . . .
C102 N7 C106 C107 -171.9(10) . . . .
Co3 N7 C106 C107 17.5(14) . . . .
C104 C105 C106 N7 3.0(18) . . . .
C104 C105 C106 C107 176.7(11) . . . .
N7 C106 C107 C112 61.3(14) . . . .
C105 C106 C107 C112 -112.6(12) . . . .
N7 C106 C107 C108 -120.2(11) . . . .
C105 C106 C107 C108 65.9(14) . . . .
C112 C107 C108 C109 -1.0(14) . . . .
C106 C107 C108 C109 -179.4(9) . . . .
C107 C108 C109 C110 1.9(15) . . . .
C107 C108 C109 C113 177.7(9) . . . .
C108 C109 C110 C111 -3.2(16) . . . .
C113 C109 C110 C111 -179.0(10) . . . .
C109 C110 C111 C112 3.6(16) . . . .
C108 C107 C112 C111 1.4(16) . . . .
C106 C107 C112 C111 179.9(10) . . . .
C110 C111 C112 C107 -2.8(17) . . . .
C114 N10 C113 C109 -173.4(10) . . . .
Co2 N10 C113 C109 29.3(16) . . . .
C110 C109 C113 N10 -131.1(12) . . . .
C108 C109 C113 N10 53.1(15) . . . .
C113 N10 C114 C216 71(2) . . . .
Co2 N10 C114 C216 -127(2) . . . .
C113 N10 C114 C115 -148.6(10) . . . .
Co2 N10 C114 C115 13.2(11) . . . .
C113 N10 C114 C116 99.4(19) . . . .
Co2 N10 C114 C116 -98.8(17) . . . .
Co2 O4 C115 O3 -177.4(7) . . . .
Co2 O4 C115 C114 2.9(12) . . . .
Co1 O3 C115 O4 3.4(16) . . . .
Co1 O3 C115 C114 -176.9(8) . . . .
C216 C114 C115 O4 132.1(18) . . . .
N10 C114 C115 O4 -11.3(14) . . . .
C116 C114 C115 O4 101.4(18) . . . .
C216 C114 C115 O3 -48(2) . . . .
N10 C114 C115 O3 169.1(9) . . . .
C116 C114 C115 O3 -78.3(18) . . . .
C101 N6 C123 C124 -69.6(15) . . . .
C129 N6 C123 C124 161.1(12) . . . .
Co3 N6 C123 C124 45.3(14) . . . .
C128 N8 C124 C125 3(2) . . . .
Co3 N8 C124 C125 -178.7(11) . . . .
C128 N8 C124 C123 179.2(13) . . . .
Co3 N8 C124 C123 -2.7(16) . . . .
N6 C123 C124 N8 -30.7(18) . . . .
N6 C123 C124 C125 144.9(15) . . . .
N8 C124 C125 C126 -5(3) . . . .
C123 C124 C125 C126 -180(2) . . . .
C124 C125 C126 C127 5(4) . . . .
C125 C126 C127 C128 -5(4) . . . .
C124 N8 C128 C127 -3(2) . . . .
Co3 N8 C128 C127 179.1(11) . . . .
C126 C127 C128 N8 4(3) . . . .
C101 N6 C129 C130 147.6(11) . . . .
C123 N6 C129 C130 -82.5(13) . . . .
Co3 N6 C129 C130 31.3(13) . . . .
C134 N9 C130 C131 2.5(19) . . . .
Co3 N9 C130 C131 -179.6(11) . . . .
C134 N9 C130 C129 -174.1(12) . . . .
Co3 N9 C130 C129 3.8(15) . . . .
N6 C129 C130 N9 -25.0(17) . . . .
N6 C129 C130 C131 158.5(14) . . . .
N9 C130 C131 C132 -6(2) . . . .
C129 C130 C131 C132 170.0(16) . . . .
C130 C131 C132 C133 6(3) . . . .
C131 C132 C133 C134 -1(2) . . . .
C130 N9 C134 C133 2(2) . . . .
Co3 N9 C134 C133 -175.6(11) . . . .
C132 C133 C134 N9 -3(2) . . . .
N10 C114 C116 C117 -50(3) . . . .
C115 C114 C116 C117 -168(2) . . . .
C114 C116 C117 C118 -50(4) . . . .
C114 C116 C117 C122 124(3) . . . .
C122 C117 C118 C119 5(4) . . . .
C116 C117 C118 C119 180(3) . . . .
C117 C118 C119 C120 -8(5) . . . .
C118 C119 C120 C121 13(7) . . . .
C119 C120 C121 C122 -16(8) . . . .
C120 C121 C122 C117 14(6) . . . .
C118 C117 C122 C121 -8(5) . . . .
C116 C117 C122 C121 177(3) . . . .
N10 C114 C216 C217 61(3) . . . .
C115 C114 C216 C217 -79(2) . . . .
C114 C216 C217 C218 82(3) . . . .
C114 C216 C217 C222 -103(3) . . . .
C222 C217 C218 C219 5(4) . . . .
C216 C217 C218 C219 -180(3) . . . .
C217 C218 C219 C220 -3(4) . . . .
C218 C219 C220 C221 1(5) . . . .
C219 C220 C221 C222 0(7) . . . .
C220 C221 C222 C217 2(6) . . . .
C218 C217 C222 C221 -4(5) . . . .
C216 C217 C222 C221 -180(3) . . . .
