#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004717.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_7004717
loop_
_publ_author_name
'Hammoud, Mirvat M.'
'McKamie, Joshua J.'
'Heeg, Mary Jane'
'Kodanko, Jeremy J.'
_publ_section_title
;
 Synthesis of the chiral tripyridyldiamine ligand Bn-CDPy3 and
 characterization of its Co(iii) complex [Co(Bn-CDPy3)Cl]Cl2
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4843
_journal_page_last               4845
_journal_paper_doi               10.1039/b810980j
_journal_year                    2008
_chemical_formula_sum            'C32 H44 Cl3 Co N5 O3.5'
_chemical_formula_weight         720.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3480(10)
_cell_angle_beta                 105.8420(10)
_cell_angle_gamma                96.4300(10)
_cell_formula_units_Z            4
_cell_length_a                   14.5658(3)
_cell_length_b                   14.8438(3)
_cell_length_c                   18.4793(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.6
_cell_volume                     3586.56(13)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            92682
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.9568
_exptl_absorpt_correction_T_min  0.8305
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         2.179
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0457
_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)+(0.0704P)²+0.4345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                13182
_reflns_number_total             17502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810980j.txt
_cod_data_source_block           dvals
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H44 Cl3 Co1 N5 O3.5'
_cod_database_code               7004717
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66122(2) 0.55686(2) 0.405930(17) 0.01304(8) Uani 1 1 d . . .
Cl1 Cl 0.54925(4) 0.44665(4) 0.41355(3) 0.01929(12) Uani 1 1 d . . .
N1 N 0.76089(13) 0.65137(14) 0.39885(11) 0.0144(4) Uani 1 1 d . . .
N2 N 0.57470(12) 0.65337(13) 0.40226(11) 0.0131(4) Uani 1 1 d . . .
N3 N 0.75771(14) 0.47665(14) 0.40338(11) 0.0167(4) Uani 1 1 d . . .
N4 N 0.72903(13) 0.60817(13) 0.52125(11) 0.0151(4) Uani 1 1 d . . .
N5 N 0.59478(13) 0.50301(14) 0.29088(11) 0.0170(4) Uani 1 1 d . . .
C1 C 0.70749(16) 0.70943(17) 0.35400(14) 0.0182(5) Uani 1 1 d . . .
H1 H 0.6740 0.6659 0.2973 0.022 Uiso 1 1 calc R . .
C2 C 0.77333(16) 0.79652(17) 0.35274(14) 0.0180(5) Uani 1 1 d . . .
H2A H 0.8094 0.8400 0.4083 0.022 Uiso 1 1 calc R . .
H2B H 0.8215 0.7745 0.3264 0.022 Uiso 1 1 calc R . .
C3 C 0.71116(18) 0.85097(19) 0.30714(16) 0.0245(5) Uani 1 1 d . . .
H3A H 0.7533 0.9098 0.3098 0.029 Uiso 1 1 calc R . .
H3B H 0.6814 0.8097 0.2501 0.029 Uiso 1 1 calc R . .
C4 C 0.63092(18) 0.87921(19) 0.34194(17) 0.0259(6) Uani 1 1 d . . .
H4A H 0.5904 0.9119 0.3099 0.031 Uiso 1 1 calc R . .
H4B H 0.6607 0.9253 0.3974 0.031 Uiso 1 1 calc R . .
C5 C 0.56629(16) 0.79112(17) 0.34228(14) 0.0191(5) Uani 1 1 d . . .
H5A H 0.5329 0.7466 0.2866 0.023 Uiso 1 1 calc R . .
H5B H 0.5159 0.8116 0.3665 0.023 Uiso 1 1 calc R . .
C6 C 0.62931(16) 0.73943(17) 0.39057(15) 0.0191(5) Uani 1 1 d . . .
H6 H 0.6639 0.7881 0.4452 0.023 Uiso 1 1 calc R . .
C7 C 0.81778(16) 0.59322(17) 0.35329(14) 0.0167(5) Uani 1 1 d . . .
H7A H 0.7812 0.5687 0.2952 0.020 Uiso 1 1 calc R . .
H7B H 0.8814 0.6337 0.3623 0.020 Uiso 1 1 calc R . .
C8 C 0.83310(16) 0.51110(17) 0.38277(13) 0.0174(5) Uani 1 1 d . . .
C9 C 0.91521(18) 0.47209(19) 0.38975(15) 0.0236(5) Uani 1 1 d . . .
H9 H 0.9675 0.4968 0.3749 0.028 Uiso 1 1 calc R . .
C10 C 0.92017(19) 0.3963(2) 0.41885(16) 0.0293(6) Uani 1 1 d . . .
H10 H 0.9765 0.3689 0.4247 0.035 Uiso 1 1 calc R . .
C11 C 0.84287(19) 0.36072(19) 0.43927(16) 0.0275(6) Uani 1 1 d . . .
H11 H 0.8452 0.3083 0.4588 0.033 Uiso 1 1 calc R . .
C12 C 0.76255(18) 0.40201(18) 0.43110(14) 0.0218(5) Uani 1 1 d . . .
H12 H 0.7093 0.3777 0.4452 0.026 Uiso 1 1 calc R . .
C13 C 0.82748(16) 0.71290(17) 0.48118(13) 0.0186(5) Uani 1 1 d . . .
H13A H 0.8961 0.7167 0.4822 0.022 Uiso 1 1 calc R . .
H13B H 0.8150 0.7791 0.4937 0.022 Uiso 1 1 calc R . .
C14 C 0.81280(15) 0.67343(16) 0.54309(13) 0.0158(4) Uani 1 1 d . . .
C15 C 0.87874(17) 0.70415(18) 0.62025(14) 0.0224(5) Uani 1 1 d . . .
H15 H 0.9364 0.7515 0.6351 0.027 Uiso 1 1 calc R . .
C16 C 0.8600(2) 0.66535(19) 0.67527(15) 0.0286(6) Uani 1 1 d . . .
H16 H 0.9060 0.6831 0.7273 0.034 Uiso 1 1 calc R . .
C17 C 0.77262(19) 0.59990(19) 0.65338(15) 0.0250(5) Uani 1 1 d . . .
H17 H 0.7572 0.5738 0.6907 0.030 Uiso 1 1 calc R . .
C18 C 0.70860(18) 0.57353(18) 0.57631(14) 0.0205(5) Uani 1 1 d . . .
H18 H 0.6484 0.5297 0.5616 0.025 Uiso 1 1 calc R . .
C19 C 0.48445(15) 0.59895(17) 0.33323(13) 0.0179(5) Uani 1 1 d . . .
H19A H 0.4416 0.5586 0.3501 0.022 Uiso 1 1 calc R . .
H19B H 0.4481 0.6448 0.3148 0.022 Uiso 1 1 calc R . .
C20 C 0.51315(16) 0.53647(18) 0.26674(14) 0.0192(5) Uani 1 1 d . . .
C21 C 0.45757(18) 0.5077(2) 0.18698(15) 0.0283(6) Uani 1 1 d . . .
H21 H 0.4020 0.5339 0.1710 0.034 Uiso 1 1 calc R . .
C22 C 0.4837(2) 0.4404(2) 0.13075(16) 0.0356(7) Uani 1 1 d . . .
H22 H 0.4460 0.4195 0.0757 0.043 Uiso 1 1 calc R . .
C23 C 0.56544(19) 0.4037(2) 0.15545(15) 0.0285(6) Uani 1 1 d . . .
H23 H 0.5841 0.3569 0.1176 0.034 Uiso 1 1 calc R . .
C24 C 0.61949(17) 0.43597(18) 0.23587(14) 0.0217(5) Uani 1 1 d . . .
H24 H 0.6753 0.4105 0.2529 0.026 Uiso 1 1 calc R . .
C25 C 0.54961(15) 0.68705(17) 0.47900(13) 0.0159(5) Uani 1 1 d . . .
H25A H 0.5265 0.6292 0.4905 0.019 Uiso 1 1 calc R . .
H25B H 0.6105 0.7238 0.5231 0.019 Uiso 1 1 calc R . .
C26 C 0.47419(16) 0.74888(17) 0.48123(13) 0.0168(5) Uani 1 1 d . . .
C27 C 0.50307(18) 0.84897(18) 0.51691(15) 0.0226(5) Uani 1 1 d . . .
H27 H 0.5705 0.8787 0.5375 0.027 Uiso 1 1 calc R . .
C28 C 0.43352(19) 0.9056(2) 0.52247(17) 0.0289(6) Uani 1 1 d . . .
H28 H 0.4537 0.9739 0.5462 0.035 Uiso 1 1 calc R . .
C29 C 0.33533(19) 0.8631(2) 0.49365(16) 0.0289(6) Uani 1 1 d . . .
H29 H 0.2882 0.9020 0.4977 0.035 Uiso 1 1 calc R . .
C30 C 0.30563(17) 0.76364(19) 0.45879(15) 0.0247(5) Uani 1 1 d . . .
H30 H 0.2382 0.7342 0.4389 0.030 Uiso 1 1 calc R . .
C31 C 0.37493(16) 0.70725(18) 0.45309(14) 0.0197(5) Uani 1 1 d . . .
H31 H 0.3543 0.6390 0.4296 0.024 Uiso 1 1 calc R . .
Co2 Co 0.96718(2) 0.90064(2) 0.148141(18) 0.01686(8) Uani 1 1 d . . .
Cl2 Cl 0.89510(4) 0.97253(4) 0.06396(4) 0.02490(14) Uani 1 1 d . . .
N6 N 1.02756(13) 0.83770(14) 0.22258(11) 0.0175(4) Uani 1 1 d . . .
N7 N 1.10377(14) 0.97473(14) 0.17184(12) 0.0198(4) Uani 1 1 d . . .
N8 N 0.94081(14) 0.98836(14) 0.23855(12) 0.0209(4) Uani 1 1 d . . .
N9 N 0.84757(14) 0.81275(14) 0.13134(11) 0.0186(4) Uani 1 1 d . . .
N10 N 0.99283(14) 0.81624(14) 0.05569(12) 0.0198(4) Uani 1 1 d . . .
C32 C 1.12889(17) 0.83491(19) 0.21763(16) 0.0238(5) Uani 1 1 d . . .
H32 H 1.1219 0.7898 0.1631 0.029 Uiso 1 1 calc R . .
C33 C 1.19224(16) 0.79794(18) 0.27905(14) 0.0201(5) Uani 1 1 d . . .
H33A H 1.1990 0.8396 0.3340 0.024 Uiso 1 1 calc R . .
H33B H 1.1610 0.7314 0.2710 0.024 Uiso 1 1 calc R . .
C34 C 1.29312(18) 0.7992(2) 0.26840(18) 0.0308(6) Uani 1 1 d . . .
H34A H 1.3359 0.7808 0.3110 0.037 Uiso 1 1 calc R . .
H34B H 1.2864 0.7505 0.2162 0.037 Uiso 1 1 calc R . .
C35 C 1.34062(19) 0.8971(2) 0.27181(18) 0.0320(6) Uani 1 1 d . . .
H35A H 1.4033 0.8931 0.2611 0.038 Uiso 1 1 calc R . .
H35B H 1.3548 0.9444 0.3262 0.038 Uiso 1 1 calc R . .
C36 C 1.27462(17) 0.93138(18) 0.21057(15) 0.0226(5) Uani 1 1 d . . .
H36A H 1.2649 0.8872 0.1558 0.027 Uiso 1 1 calc R . .
H36B H 1.3058 0.9967 0.2156 0.027 Uiso 1 1 calc R . .
C37 C 1.17594(17) 0.93387(19) 0.22433(16) 0.0251(5) Uani 1 1 d . . .
H37 H 1.1899 0.9765 0.2811 0.030 Uiso 1 1 calc R . .
C38 C 1.02930(19) 0.89221(18) 0.30561(14) 0.0235(5) Uani 1 1 d . . .
H38A H 1.0023 0.8467 0.3281 0.028 Uiso 1 1 calc R . .
H38B H 1.0977 0.9218 0.3400 0.028 Uiso 1 1 calc R . .
C39 C 0.97154(17) 0.96959(17) 0.30698(14) 0.0212(5) Uani 1 1 d . . .
C40 C 0.95705(18) 1.0231(2) 0.37654(16) 0.0302(6) Uani 1 1 d . . .
H40 H 0.9811 1.0091 0.4243 0.036 Uiso 1 1 calc R . .
C41 C 0.9074(2) 1.0972(2) 0.37645(18) 0.0388(7) Uani 1 1 d . . .
H41 H 0.8960 1.1344 0.4235 0.047 Uiso 1 1 calc R . .
C42 C 0.8750(2) 1.1157(2) 0.30571(18) 0.0362(7) Uani 1 1 d . . .
H42 H 0.8407 1.1662 0.3037 0.043 Uiso 1 1 calc R . .
C43 C 0.89225(18) 1.06095(19) 0.23819(17) 0.0288(6) Uani 1 1 d . . .
H43 H 0.8695 1.0745 0.1900 0.035 Uiso 1 1 calc R . .
C44 C 0.96817(17) 0.73775(17) 0.19344(14) 0.0199(5) Uani 1 1 d . . .
H44A H 0.9769 0.7127 0.2384 0.024 Uiso 1 1 calc R . .
H44B H 0.9899 0.6947 0.1520 0.024 Uiso 1 1 calc R . .
C45 C 0.86284(17) 0.73932(17) 0.15886(13) 0.0186(5) Uani 1 1 d . . .
C46 C 0.78647(18) 0.66879(18) 0.15095(14) 0.0228(5) Uani 1 1 d . . .
H46 H 0.7987 0.6173 0.1703 0.027 Uiso 1 1 calc R . .
C47 C 0.69160(18) 0.6747(2) 0.11411(15) 0.0270(6) Uani 1 1 d . . .
H47 H 0.6379 0.6266 0.1072 0.032 Uiso 1 1 calc R . .
C48 C 0.67616(18) 0.7510(2) 0.08772(15) 0.0270(6) Uani 1 1 d . . .
H48 H 0.6116 0.7566 0.0633 0.032 Uiso 1 1 calc R . .
C49 C 0.75513(17) 0.81904(19) 0.09701(14) 0.0232(5) Uani 1 1 d . . .
H49 H 0.7442 0.8716 0.0788 0.028 Uiso 1 1 calc R . .
C50 C 1.11515(18) 0.95832(18) 0.09173(15) 0.0226(5) Uani 1 1 d . . .
H50A H 1.1854 0.9712 0.0973 0.027 Uiso 1 1 calc R . .
H50B H 1.0840 1.0031 0.0676 0.027 Uiso 1 1 calc R . .
C51 C 1.06871(17) 0.85643(18) 0.03869(15) 0.0224(5) Uani 1 1 d . . .
C52 C 1.09606(19) 0.80891(19) -0.02630(16) 0.0264(6) Uani 1 1 d . . .
H52 H 1.1514 0.8376 -0.0356 0.032 Uiso 1 1 calc R . .
C53 C 1.0409(2) 0.71852(19) -0.07761(16) 0.0273(6) Uani 1 1 d . . .
H53 H 1.0579 0.6846 -0.1228 0.033 Uiso 1 1 calc R . .
C54 C 0.96112(19) 0.67844(18) -0.06229(15) 0.0253(6) Uani 1 1 d . . .
H54 H 0.9217 0.6174 -0.0976 0.030 Uiso 1 1 calc R . .
C55 C 0.93935(17) 0.72820(17) 0.00489(14) 0.0213(5) Uani 1 1 d . . .
H55 H 0.8852 0.6998 0.0158 0.026 Uiso 1 1 calc R . .
C56 C 1.11514(18) 1.08134(18) 0.21414(15) 0.0247(5) Uani 1 1 d . . .
H56A H 1.1146 1.0911 0.2694 0.030 Uiso 1 1 calc R . .
H56B H 1.0574 1.1021 0.1866 0.030 Uiso 1 1 calc R . .
C57 C 1.20577(18) 1.14675(18) 0.21889(15) 0.0241(5) Uani 1 1 d . . .
C58 C 1.2028(2) 1.19022(19) 0.16130(16) 0.0301(6) Uani 1 1 d . . .
H58 H 1.1449 1.1750 0.1170 0.036 Uiso 1 1 calc R . .
C59 C 1.2833(2) 1.2555(2) 0.16783(18) 0.0363(7) Uani 1 1 d . . .
H59 H 1.2807 1.2843 0.1279 0.044 Uiso 1 1 calc R . .
C60 C 1.3678(2) 1.2787(2) 0.23295(18) 0.0361(7) Uani 1 1 d . . .
H60 H 1.4229 1.3238 0.2380 0.043 Uiso 1 1 calc R . .
C61 C 1.37157(19) 1.23579(19) 0.29051(17) 0.0299(6) Uani 1 1 d . . .
H61 H 1.4296 1.2511 0.3347 0.036 Uiso 1 1 calc R . .
C62 C 1.29156(19) 1.17087(18) 0.28421(16) 0.0265(6) Uani 1 1 d . . .
H62 H 1.2947 1.1424 0.3243 0.032 Uiso 1 1 calc R . .
Cl3 Cl 0.95677(4) 1.25613(4) 0.58117(3) 0.02048(13) Uani 1 1 d . . .
Cl4 Cl 0.22876(4) 0.53845(4) 0.21643(3) 0.02203(13) Uani 1 1 d . . .
Cl5 Cl 0.22714(4) 0.07190(5) 0.43112(4) 0.02960(15) Uani 1 1 d . . .
Cl6 Cl 0.77703(13) 0.27005(13) 0.18355(11) 0.0352(4) Uiso 0.50 1 d P A 1
Cl6' Cl 0.80313(13) 0.28810(13) 0.20502(11) 0.0365(4) Uiso 0.50 1 d P B 2
O1 O 0.89884(13) 0.50298(14) 0.05499(11) 0.0288(4) Uani 1 1 d . . .
H101 H 0.9618 0.5375 0.0737 0.063(12) Uiso 1 1 d . . .
H201 H 0.8802 0.4899 0.0934 0.088(15) Uiso 1 1 d . . .
O2 O 0.08762(13) 0.60621(13) 0.09197(10) 0.0281(4) Uani 1 1 d . . .
H102 H 0.1081 0.5817 0.0466 0.063(11) Uiso 1 1 d . . .
H202 H 0.1348 0.5909 0.1345 0.051(10) Uiso 1 1 d . . .
O3 O 0.87039(15) 0.48220(15) 0.19179(11) 0.0346(5) Uani 1 1 d . . .
H103 H 0.8635 0.4124 0.1818 0.115(18) Uiso 1 1 d . . .
H203 H 0.9396 0.5023 0.2283 0.080(14) Uiso 1 1 d . . .
O4 O 0.05854(15) 0.55326(16) 0.29387(13) 0.0407(5) Uani 1 1 d . . .
H104 H 0.0661 0.6070 0.3253 0.035(9) Uiso 1 1 d . . .
H204 H 0.1153 0.5502 0.2797 0.065(12) Uiso 1 1 d . . .
O5 O 0.25187(14) 0.43710(16) 0.04373(12) 0.0378(5) Uani 1 1 d . . .
H1O5 H 0.2131 0.4615 0.0141 0.064(12) Uiso 1 1 d . . .
H205 H 0.2394 0.4664 0.0904 0.077(13) Uiso 1 1 d . . .
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'
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
N3 Co1 N5 94.16(8) . . ?
N3 Co1 N4 84.63(8) . . ?
N5 Co1 N4 178.68(8) . . ?
N3 Co1 N1 84.11(8) . . ?
N5 Co1 N1 94.50(8) . . ?
N4 Co1 N1 85.90(8) . . ?
N3 Co1 N2 170.58(8) . . ?
N5 Co1 N2 84.09(8) . . ?
N4 Co1 N2 97.19(7) . . ?
N1 Co1 N2 86.80(7) . . ?
N3 Co1 Cl1 94.74(6) . . ?
N5 Co1 Cl1 85.39(6) . . ?
N4 Co1 Cl1 94.18(6) . . ?
N1 Co1 Cl1 178.83(6) . . ?
N2 Co1 Cl1 94.34(5) . . ?
C7 N1 C13 109.63(17) . . ?
C7 N1 C1 111.73(17) . . ?
C13 N1 C1 112.53(18) . . ?
C7 N1 Co1 105.66(13) . . ?
C13 N1 Co1 110.25(13) . . ?
C1 N1 Co1 106.78(13) . . ?
C19 N2 C25 110.09(16) . . ?
C19 N2 C6 113.37(17) . . ?
C25 N2 C6 109.87(17) . . ?
C19 N2 Co1 104.36(13) . . ?
C25 N2 Co1 111.02(13) . . ?
C6 N2 Co1 108.01(13) . . ?
C8 N3 C12 119.5(2) . . ?
C8 N3 Co1 113.57(15) . . ?
C12 N3 Co1 126.10(16) . . ?
C14 N4 C18 119.01(19) . . ?
C14 N4 Co1 113.85(15) . . ?
C18 N4 Co1 126.17(16) . . ?
C24 N5 C20 119.0(2) . . ?
C24 N5 Co1 127.44(16) . . ?
C20 N5 Co1 113.48(15) . . ?
N1 C1 C6 107.34(18) . . ?
N1 C1 C2 114.25(18) . . ?
C6 C1 C2 111.63(19) . . ?
C3 C2 C1 109.62(19) . . ?
C4 C3 C2 111.3(2) . . ?
C3 C4 C5 111.4(2) . . ?
C4 C5 C6 109.38(19) . . ?
C1 C6 N2 110.20(18) . . ?
C1 C6 C5 109.68(19) . . ?
N2 C6 C5 116.19(18) . . ?
C8 C7 N1 107.59(18) . . ?
N3 C8 C9 121.4(2) . . ?
N3 C8 C7 113.67(19) . . ?
C9 C8 C7 124.9(2) . . ?
C8 C9 C10 118.9(2) . . ?
C11 C10 C9 119.7(2) . . ?
C12 C11 C10 119.2(2) . . ?
N3 C12 C11 121.3(2) . . ?
C14 C13 N1 111.68(18) . . ?
N4 C14 C15 121.3(2) . . ?
N4 C14 C13 116.08(19) . . ?
C15 C14 C13 122.5(2) . . ?
C16 C15 C14 119.6(2) . . ?
C15 C16 C17 119.1(2) . . ?
C18 C17 C16 118.9(2) . . ?
N4 C18 C17 122.1(2) . . ?
C20 C19 N2 108.90(17) . . ?
N5 C20 C21 121.6(2) . . ?
N5 C20 C19 114.71(19) . . ?
C21 C20 C19 123.5(2) . . ?
C22 C21 C20 119.2(2) . . ?
C21 C22 C23 119.3(2) . . ?
C24 C23 C22 119.2(2) . . ?
N5 C24 C23 121.5(2) . . ?
C26 C25 N2 117.42(18) . . ?
C31 C26 C27 118.5(2) . . ?
C31 C26 C25 121.0(2) . . ?
C27 C26 C25 120.3(2) . . ?
C28 C27 C26 120.3(2) . . ?
C29 C28 C27 120.3(2) . . ?
C28 C29 C30 120.0(2) . . ?
C29 C30 C31 119.7(2) . . ?
C30 C31 C26 121.2(2) . . ?
N9 Co2 N8 87.25(8) . . ?
N9 Co2 N10 93.58(8) . . ?
N8 Co2 N10 177.93(8) . . ?
N9 Co2 N6 84.23(8) . . ?
N8 Co2 N6 86.24(8) . . ?
N10 Co2 N6 95.73(8) . . ?
N9 Co2 N7 169.89(8) . . ?
N8 Co2 N7 96.14(8) . . ?
N10 Co2 N7 83.36(8) . . ?
N6 Co2 N7 86.49(8) . . ?
N9 Co2 Cl2 94.74(6) . . ?
N8 Co2 Cl2 92.87(6) . . ?
N10 Co2 Cl2 85.17(6) . . ?
N6 Co2 Cl2 178.67(6) . . ?
N7 Co2 Cl2 94.60(6) . . ?
C44 N6 C38 110.77(19) . . ?
C44 N6 C32 110.22(18) . . ?
C38 N6 C32 112.01(18) . . ?
C44 N6 Co2 107.01(13) . . ?
C38 N6 Co2 110.32(14) . . ?
C32 N6 Co2 106.30(14) . . ?
C50 N7 C56 109.65(19) . . ?
C50 N7 C37 113.01(19) . . ?
C56 N7 C37 109.89(18) . . ?
C50 N7 Co2 104.41(14) . . ?
C56 N7 Co2 111.73(15) . . ?
C37 N7 Co2 108.06(14) . . ?
C39 N8 C43 118.3(2) . . ?
C39 N8 Co2 114.28(16) . . ?
C43 N8 Co2 127.33(18) . . ?
C45 N9 C49 119.1(2) . . ?
C45 N9 Co2 113.67(15) . . ?
C49 N9 Co2 127.22(17) . . ?
C51 N10 C55 118.4(2) . . ?
C51 N10 Co2 113.84(16) . . ?
C55 N10 Co2 127.56(17) . . ?
C37 C32 N6 108.2(2) . . ?
C37 C32 C33 112.0(2) . . ?
N6 C32 C33 114.0(2) . . ?
C34 C33 C32 109.0(2) . . ?
C35 C34 C33 112.5(2) . . ?
C34 C35 C36 111.1(2) . . ?
C35 C36 C37 110.0(2) . . ?
C32 C37 C36 109.8(2) . . ?
C32 C37 N7 110.20(19) . . ?
C36 C37 N7 116.5(2) . . ?
C39 C38 N6 112.0(2) . . ?
N8 C39 C40 122.1(2) . . ?
N8 C39 C38 116.3(2) . . ?
C40 C39 C38 121.4(2) . . ?
C39 C40 C41 119.8(3) . . ?
C42 C41 C40 117.9(3) . . ?
C43 C42 C41 120.1(3) . . ?
N8 C43 C42 121.8(3) . . ?
N6 C44 C45 109.04(19) . . ?
N9 C45 C46 121.8(2) . . ?
N9 C45 C44 114.5(2) . . ?
C46 C45 C44 123.5(2) . . ?
C45 C46 C47 118.7(2) . . ?
C48 C47 C46 119.3(2) . . ?
C47 C48 C49 119.5(2) . . ?
N9 C49 C48 121.6(2) . . ?
N7 C50 C51 109.7(2) . . ?
N10 C51 C52 122.3(2) . . ?
N10 C51 C50 114.5(2) . . ?
C52 C51 C50 123.0(2) . . ?
C51 C52 C53 118.6(2) . . ?
C54 C53 C52 119.4(2) . . ?
C55 C54 C53 119.2(2) . . ?
N10 C55 C54 122.0(2) . . ?
N7 C56 C57 116.5(2) . . ?
C58 C57 C62 118.7(2) . . ?
C58 C57 C56 120.2(2) . . ?
C62 C57 C56 120.9(2) . . ?
C59 C58 C57 120.9(2) . . ?
C58 C59 C60 119.7(3) . . ?
C61 C60 C59 119.8(3) . . ?
C62 C61 C60 120.6(2) . . ?
C61 C62 C57 120.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.9423(19) . ?
Co1 N5 1.9457(19) . ?
Co1 N4 1.9522(19) . ?
Co1 N1 1.9622(18) . ?
Co1 N2 2.0152(18) . ?
Co1 Cl1 2.2406(6) . ?
N1 C7 1.499(3) . ?
N1 C13 1.502(3) . ?
N1 C1 1.503(3) . ?
N2 C19 1.497(3) . ?
N2 C25 1.515(3) . ?
N2 C6 1.530(3) . ?
N3 C8 1.353(3) . ?
N3 C12 1.353(3) . ?
N4 C14 1.350(3) . ?
N4 C18 1.353(3) . ?
N5 C24 1.353(3) . ?
N5 C20 1.354(3) . ?
C1 C6 1.519(3) . ?
C1 C2 1.531(3) . ?
C2 C3 1.529(3) . ?
C3 C4 1.521(4) . ?
C4 C5 1.526(3) . ?
C5 C6 1.532(3) . ?
C7 C8 1.491(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.374(3) . ?
C13 C14 1.484(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.381(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.383(3) . ?
C19 C20 1.494(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.380(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.382(3) . ?
C25 C26 1.510(3) . ?
C26 C31 1.393(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.393(3) . ?
C28 C29 1.382(4) . ?
C29 C30 1.385(4) . ?
C30 C31 1.388(3) . ?
Co2 N9 1.946(2) . ?
Co2 N8 1.949(2) . ?
Co2 N10 1.951(2) . ?
Co2 N6 1.9567(19) . ?
Co2 N7 2.026(2) . ?
Co2 Cl2 2.2384(6) . ?
N6 C44 1.490(3) . ?
N6 C38 1.498(3) . ?
N6 C32 1.508(3) . ?
N7 C50 1.485(3) . ?
N7 C56 1.508(3) . ?
N7 C37 1.533(3) . ?
N8 C39 1.344(3) . ?
N8 C43 1.354(3) . ?
N9 C45 1.349(3) . ?
N9 C49 1.349(3) . ?
N10 C51 1.353(3) . ?
N10 C55 1.355(3) . ?
C32 C37 1.504(4) . ?
C32 C33 1.534(3) . ?
C33 C34 1.534(3) . ?
C34 C35 1.513(4) . ?
C35 C36 1.524(4) . ?
C36 C37 1.529(3) . ?
C38 C39 1.496(3) . ?
C39 C40 1.380(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.383(4) . ?
C42 C43 1.376(4) . ?
C44 C45 1.498(3) . ?
C45 C46 1.383(3) . ?
C46 C47 1.389(3) . ?
C47 C48 1.377(4) . ?
C48 C49 1.379(4) . ?
C50 C51 1.493(3) . ?
C51 C52 1.385(4) . ?
C52 C53 1.389(4) . ?
C53 C54 1.383(4) . ?
C54 C55 1.381(4) . ?
C56 C57 1.514(3) . ?
C57 C58 1.393(4) . ?
C57 C62 1.402(3) . ?
C58 C59 1.389(4) . ?
C59 C60 1.389(4) . ?
C60 C61 1.386(4) . ?
C61 C62 1.381(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C7 29.81(13) . . . . ?
N5 Co1 N1 C7 -63.92(14) . . . . ?
N4 Co1 N1 C7 114.82(14) . . . . ?
N2 Co1 N1 C7 -147.73(14) . . . . ?
Cl1 Co1 N1 C7 21(3) . . . . ?
N3 Co1 N1 C13 -88.57(15) . . . . ?
N5 Co1 N1 C13 177.70(14) . . . . ?
N4 Co1 N1 C13 -3.56(14) . . . . ?
N2 Co1 N1 C13 93.89(14) . . . . ?
Cl1 Co1 N1 C13 -98(3) . . . . ?
N3 Co1 N1 C1 148.89(15) . . . . ?
N5 Co1 N1 C1 55.16(15) . . . . ?
N4 Co1 N1 C1 -126.10(14) . . . . ?
N2 Co1 N1 C1 -28.65(14) . . . . ?
Cl1 Co1 N1 C1 140(3) . . . . ?
N3 Co1 N2 C19 109.5(5) . . . . ?
N5 Co1 N2 C19 29.82(14) . . . . ?
N4 Co1 N2 C19 -149.85(13) . . . . ?
N1 Co1 N2 C19 124.69(14) . . . . ?
Cl1 Co1 N2 C19 -55.08(13) . . . . ?
N3 Co1 N2 C25 -131.9(4) . . . . ?
N5 Co1 N2 C25 148.39(14) . . . . ?
N4 Co1 N2 C25 -31.28(14) . . . . ?
N1 Co1 N2 C25 -116.74(14) . . . . ?
Cl1 Co1 N2 C25 63.49(13) . . . . ?
N3 Co1 N2 C6 -11.4(5) . . . . ?
N5 Co1 N2 C6 -91.09(14) . . . . ?
N4 Co1 N2 C6 89.23(14) . . . . ?
N1 Co1 N2 C6 3.77(14) . . . . ?
Cl1 Co1 N2 C6 -175.99(13) . . . . ?
N5 Co1 N3 C8 81.92(16) . . . . ?
N4 Co1 N3 C8 -98.61(16) . . . . ?
N1 Co1 N3 C8 -12.19(16) . . . . ?
N2 Co1 N3 C8 3.0(6) . . . . ?
Cl1 Co1 N3 C8 167.63(15) . . . . ?
N5 Co1 N3 C12 -108.6(2) . . . . ?
N4 Co1 N3 C12 70.9(2) . . . . ?
N1 Co1 N3 C12 157.3(2) . . . . ?
N2 Co1 N3 C12 172.5(4) . . . . ?
Cl1 Co1 N3 C12 -22.9(2) . . . . ?
N3 Co1 N4 C14 78.62(16) . . . . ?
N5 Co1 N4 C14 102(3) . . . . ?
N1 Co1 N4 C14 -5.84(15) . . . . ?
N2 Co1 N4 C14 -92.09(15) . . . . ?
Cl1 Co1 N4 C14 172.99(14) . . . . ?
N3 Co1 N4 C18 -89.95(19) . . . . ?
N5 Co1 N4 C18 -66(4) . . . . ?
N1 Co1 N4 C18 -174.41(19) . . . . ?
N2 Co1 N4 C18 99.34(19) . . . . ?
Cl1 Co1 N4 C18 4.42(18) . . . . ?
N3 Co1 N5 C24 -2.4(2) . . . . ?
N4 Co1 N5 C24 -26(4) . . . . ?
N1 Co1 N5 C24 82.0(2) . . . . ?
N2 Co1 N5 C24 168.3(2) . . . . ?
Cl1 Co1 N5 C24 -96.86(19) . . . . ?
N3 Co1 N5 C20 175.13(16) . . . . ?
N4 Co1 N5 C20 152(3) . . . . ?
N1 Co1 N5 C20 -100.47(16) . . . . ?
N2 Co1 N5 C20 -14.16(16) . . . . ?
Cl1 Co1 N5 C20 80.70(16) . . . . ?
C7 N1 C1 C6 162.53(18) . . . . ?
C13 N1 C1 C6 -73.6(2) . . . . ?
Co1 N1 C1 C6 47.47(19) . . . . ?
C7 N1 C1 C2 -73.1(2) . . . . ?
C13 N1 C1 C2 50.7(2) . . . . ?
Co1 N1 C1 C2 171.81(16) . . . . ?
N1 C1 C2 C3 -178.89(19) . . . . ?
C6 C1 C2 C3 -56.9(3) . . . . ?
C1 C2 C3 C4 54.9(3) . . . . ?
C2 C3 C4 C5 -56.7(3) . . . . ?
C3 C4 C5 C6 57.9(3) . . . . ?
N1 C1 C6 N2 -45.7(2) . . . . ?
C2 C1 C6 N2 -171.67(18) . . . . ?
N1 C1 C6 C5 -174.88(18) . . . . ?
C2 C1 C6 C5 59.2(2) . . . . ?
C19 N2 C6 C1 -93.1(2) . . . . ?
C25 N2 C6 C1 143.30(18) . . . . ?
Co1 N2 C6 C1 22.1(2) . . . . ?
C19 N2 C6 C5 32.5(3) . . . . ?
C25 N2 C6 C5 -91.2(2) . . . . ?
Co1 N2 C6 C5 147.58(17) . . . . ?
C4 C5 C6 C1 -58.6(3) . . . . ?
C4 C5 C6 N2 175.6(2) . . . . ?
C13 N1 C7 C8 77.5(2) . . . . ?
C1 N1 C7 C8 -157.09(18) . . . . ?
Co1 N1 C7 C8 -41.33(19) . . . . ?
C12 N3 C8 C9 -0.3(3) . . . . ?
Co1 N3 C8 C9 169.92(18) . . . . ?
C12 N3 C8 C7 -180.0(2) . . . . ?
Co1 N3 C8 C7 -9.8(2) . . . . ?
N1 C7 C8 N3 34.3(3) . . . . ?
N1 C7 C8 C9 -145.3(2) . . . . ?
N3 C8 C9 C10 -0.3(4) . . . . ?
C7 C8 C9 C10 179.4(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C8 N3 C12 C11 0.4(4) . . . . ?
Co1 N3 C12 C11 -168.49(18) . . . . ?
C10 C11 C12 N3 0.1(4) . . . . ?
C7 N1 C13 C14 -104.4(2) . . . . ?
C1 N1 C13 C14 130.58(19) . . . . ?
Co1 N1 C13 C14 11.5(2) . . . . ?
C18 N4 C14 C15 1.1(3) . . . . ?
Co1 N4 C14 C15 -168.33(18) . . . . ?
C18 N4 C14 C13 -176.3(2) . . . . ?
Co1 N4 C14 C13 14.3(2) . . . . ?
N1 C13 C14 N4 -17.1(3) . . . . ?
N1 C13 C14 C15 165.6(2) . . . . ?
N4 C14 C15 C16 1.9(4) . . . . ?
C13 C14 C15 C16 179.1(2) . . . . ?
C14 C15 C16 C17 -3.4(4) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C14 N4 C18 C17 -2.7(3) . . . . ?
Co1 N4 C18 C17 165.38(18) . . . . ?
C16 C17 C18 N4 1.1(4) . . . . ?
C25 N2 C19 C20 -158.98(19) . . . . ?
C6 N2 C19 C20 77.5(2) . . . . ?
Co1 N2 C19 C20 -39.8(2) . . . . ?
C24 N5 C20 C21 -3.5(3) . . . . ?
Co1 N5 C20 C21 178.7(2) . . . . ?
C24 N5 C20 C19 171.4(2) . . . . ?
Co1 N5 C20 C19 -6.4(3) . . . . ?
N2 C19 C20 N5 32.0(3) . . . . ?
N2 C19 C20 C21 -153.2(2) . . . . ?
N5 C20 C21 C22 2.5(4) . . . . ?
C19 C20 C21 C22 -172.0(3) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C20 N5 C24 C23 2.4(3) . . . . ?
Co1 N5 C24 C23 179.87(19) . . . . ?
C22 C23 C24 N5 -0.4(4) . . . . ?
C19 N2 C25 C26 -56.7(2) . . . . ?
C6 N2 C25 C26 68.8(2) . . . . ?
Co1 N2 C25 C26 -171.75(16) . . . . ?
N2 C25 C26 C31 85.9(3) . . . . ?
N2 C25 C26 C27 -98.8(3) . . . . ?
C31 C26 C27 C28 -1.3(4) . . . . ?
C25 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 -0.6(4) . . . . ?
C27 C26 C31 C30 1.2(4) . . . . ?
C25 C26 C31 C30 176.7(2) . . . . ?
N9 Co2 N6 C44 28.20(15) . . . . ?
N8 Co2 N6 C44 115.80(15) . . . . ?
N10 Co2 N6 C44 -64.84(15) . . . . ?
N7 Co2 N6 C44 -147.80(15) . . . . ?
Cl2 Co2 N6 C44 67(3) . . . . ?
N9 Co2 N6 C38 -92.38(16) . . . . ?
N8 Co2 N6 C38 -4.78(15) . . . . ?
N10 Co2 N6 C38 174.58(15) . . . . ?
N7 Co2 N6 C38 91.62(16) . . . . ?
Cl2 Co2 N6 C38 -53(3) . . . . ?
N9 Co2 N6 C32 145.97(15) . . . . ?
N8 Co2 N6 C32 -126.43(15) . . . . ?
N10 Co2 N6 C32 52.93(15) . . . . ?
N7 Co2 N6 C32 -30.03(15) . . . . ?
Cl2 Co2 N6 C32 -175(32) . . . . ?
N9 Co2 N7 C50 103.5(5) . . . . ?
N8 Co2 N7 C50 -147.31(15) . . . . ?
N10 Co2 N7 C50 30.67(15) . . . . ?
N6 Co2 N7 C50 126.86(15) . . . . ?
Cl2 Co2 N7 C50 -53.91(14) . . . . ?
N9 Co2 N7 C56 -138.0(4) . . . . ?
N8 Co2 N7 C56 -28.88(16) . . . . ?
N10 Co2 N7 C56 149.10(16) . . . . ?
N6 Co2 N7 C56 -114.71(16) . . . . ?
Cl2 Co2 N7 C56 64.52(15) . . . . ?
N9 Co2 N7 C37 -17.0(5) . . . . ?
N8 Co2 N7 C37 92.14(16) . . . . ?
N10 Co2 N7 C37 -89.88(16) . . . . ?
N6 Co2 N7 C37 6.31(16) . . . . ?
Cl2 Co2 N7 C37 -174.46(15) . . . . ?
N9 Co2 N8 C39 83.83(17) . . . . ?
N10 Co2 N8 C39 -163(2) . . . . ?
N6 Co2 N8 C39 -0.55(17) . . . . ?
N7 Co2 N8 C39 -86.61(17) . . . . ?
Cl2 Co2 N8 C39 178.45(16) . . . . ?
N9 Co2 N8 C43 -92.9(2) . . . . ?
N10 Co2 N8 C43 21(2) . . . . ?
N6 Co2 N8 C43 -177.3(2) . . . . ?
N7 Co2 N8 C43 96.6(2) . . . . ?
Cl2 Co2 N8 C43 1.7(2) . . . . ?
N8 Co2 N9 C45 -101.70(17) . . . . ?
N10 Co2 N9 C45 80.20(17) . . . . ?
N6 Co2 N9 C45 -15.20(16) . . . . ?
N7 Co2 N9 C45 8.2(6) . . . . ?
Cl2 Co2 N9 C45 165.64(15) . . . . ?
N8 Co2 N9 C49 77.6(2) . . . . ?
N10 Co2 N9 C49 -100.5(2) . . . . ?
N6 Co2 N9 C49 164.1(2) . . . . ?
N7 Co2 N9 C49 -172.5(4) . . . . ?
Cl2 Co2 N9 C49 -15.1(2) . . . . ?
N9 Co2 N10 C51 172.85(16) . . . . ?
N8 Co2 N10 C51 59(2) . . . . ?
N6 Co2 N10 C51 -102.61(16) . . . . ?
N7 Co2 N10 C51 -16.83(16) . . . . ?
Cl2 Co2 N10 C51 78.38(16) . . . . ?
N9 Co2 N10 C55 -1.3(2) . . . . ?
N8 Co2 N10 C55 -115(2) . . . . ?
N6 Co2 N10 C55 83.3(2) . . . . ?
N7 Co2 N10 C55 169.0(2) . . . . ?
Cl2 Co2 N10 C55 -95.75(19) . . . . ?
C44 N6 C32 C37 163.9(2) . . . . ?
C38 N6 C32 C37 -72.3(2) . . . . ?
Co2 N6 C32 C37 48.3(2) . . . . ?
C44 N6 C32 C33 -70.8(3) . . . . ?
C38 N6 C32 C33 53.0(3) . . . . ?
Co2 N6 C32 C33 173.55(17) . . . . ?
C37 C32 C33 C34 -56.4(3) . . . . ?
N6 C32 C33 C34 -179.6(2) . . . . ?
C32 C33 C34 C35 53.9(3) . . . . ?
C33 C34 C35 C36 -55.3(3) . . . . ?
C34 C35 C36 C37 56.7(3) . . . . ?
N6 C32 C37 C36 -173.96(19) . . . . ?
C33 C32 C37 C36 59.6(3) . . . . ?
N6 C32 C37 N7 -44.4(3) . . . . ?
C33 C32 C37 N7 -170.8(2) . . . . ?
C35 C36 C37 C32 -58.7(3) . . . . ?
C35 C36 C37 N7 175.2(2) . . . . ?
C50 N7 C37 C32 -95.7(2) . . . . ?
C56 N7 C37 C32 141.5(2) . . . . ?
Co2 N7 C37 C32 19.3(2) . . . . ?
C50 N7 C37 C36 30.2(3) . . . . ?
C56 N7 C37 C36 -92.7(3) . . . . ?
Co2 N7 C37 C36 145.19(18) . . . . ?
C44 N6 C38 C39 -109.5(2) . . . . ?
C32 N6 C38 C39 127.0(2) . . . . ?
Co2 N6 C38 C39 8.8(2) . . . . ?
C43 N8 C39 C40 -1.5(3) . . . . ?
Co2 N8 C39 C40 -178.57(19) . . . . ?
C43 N8 C39 C38 -176.9(2) . . . . ?
Co2 N8 C39 C38 6.0(3) . . . . ?
N6 C38 C39 N8 -9.9(3) . . . . ?
N6 C38 C39 C40 174.6(2) . . . . ?
N8 C39 C40 C41 1.6(4) . . . . ?
C38 C39 C40 C41 176.8(3) . . . . ?
C39 C40 C41 C42 -0.8(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C39 N8 C43 C42 0.7(4) . . . . ?
Co2 N8 C43 C42 177.4(2) . . . . ?
C41 C42 C43 N8 0.0(4) . . . . ?
C38 N6 C44 C45 84.5(2) . . . . ?
C32 N6 C44 C45 -150.92(19) . . . . ?
Co2 N6 C44 C45 -35.7(2) . . . . ?
C49 N9 C45 C46 1.8(3) . . . . ?
Co2 N9 C45 C46 -178.89(18) . . . . ?
C49 N9 C45 C44 178.2(2) . . . . ?
Co2 N9 C45 C44 -2.5(2) . . . . ?
N6 C44 C45 N9 25.7(3) . . . . ?
N6 C44 C45 C46 -157.9(2) . . . . ?
N9 C45 C46 C47 -0.5(4) . . . . ?
C44 C45 C46 C47 -176.6(2) . . . . ?
C45 C46 C47 C48 -1.0(4) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C45 N9 C49 C48 -1.6(3) . . . . ?
Co2 N9 C49 C48 179.19(18) . . . . ?
C47 C48 C49 N9 0.1(4) . . . . ?
C56 N7 C50 C51 -158.97(19) . . . . ?
C37 N7 C50 C51 78.1(2) . . . . ?
Co2 N7 C50 C51 -39.1(2) . . . . ?
C55 N10 C51 C52 -3.1(3) . . . . ?
Co2 N10 C51 C52 -177.84(18) . . . . ?
C55 N10 C51 C50 172.4(2) . . . . ?
Co2 N10 C51 C50 -2.3(3) . . . . ?
N7 C50 C51 N10 29.0(3) . . . . ?
N7 C50 C51 C52 -155.5(2) . . . . ?
N10 C51 C52 C53 2.8(4) . . . . ?
C50 C51 C52 C53 -172.4(2) . . . . ?
C51 C52 C53 C54 -0.4(4) . . . . ?
C52 C53 C54 C55 -1.6(4) . . . . ?
C51 N10 C55 C54 1.1(3) . . . . ?
Co2 N10 C55 C54 174.95(17) . . . . ?
C53 C54 C55 N10 1.3(4) . . . . ?
C50 N7 C56 C57 -51.8(3) . . . . ?
C37 N7 C56 C57 73.0(3) . . . . ?
Co2 N7 C56 C57 -167.07(17) . . . . ?
N7 C56 C57 C58 94.1(3) . . . . ?
N7 C56 C57 C62 -91.1(3) . . . . ?
C62 C57 C58 C59 0.6(4) . . . . ?
C56 C57 C58 C59 175.6(3) . . . . ?
C57 C58 C59 C60 -0.6(5) . . . . ?
C58 C59 C60 C61 0.6(5) . . . . ?
C59 C60 C61 C62 -0.7(4) . . . . ?
C60 C61 C62 C57 0.7(4) . . . . ?
C58 C57 C62 C61 -0.6(4) . . . . ?
C56 C57 C62 C61 -175.6(2) . . . . ?
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
1 0.500 0.999 0.000 614.8 65.7
