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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/91/1519146.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_1519146
loop_
_publ_author_name
'McCleverty, Jon A.'
'Coles, Simon J.'
'Malik, K.M. Abdul'
'Hursthouse, Michael B.'
'Lamond, Steven J.'
_publ_section_title
;
 C74H81B2Cl6CoN12
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1035
_journal_year                    1994
_chemical_formula_moiety         'C72 H80 B2 Co N12, 2(C H Cl3)'
_chemical_formula_sum            'C74 H82 B2 Cl6 Co N12'
_chemical_formula_weight         1432.77
_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
_cell_angle_alpha                96.18(3)
_cell_angle_beta                 96.190(10)
_cell_angle_gamma                113.35(2)
_cell_formula_units_Z            2
_cell_length_a                   13.114(2)
_cell_length_b                   13.235(3)
_cell_length_c                   22.9030(10)
_cell_measurement_temperature    120(2)
_cell_volume                     3578.7(12)
_computing_cell_refinement       REFINE
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSURD (Karaulov, 1992)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.692
_diffrn_measured_fraction_theta_max 0.692
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2479
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8669
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unk
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unk
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0634
_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)+(0.0834P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                5113
_reflns_number_total             8666
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1035.cif
_cod_data_source_block           94src104
_cod_depositor_comments
;
Citation :
McCleverty, Jon A. and Coles, Simon J. and Malik, K.M. Abdul and Hursthouse, 
Michael B. and Lamond, Steven J. (1994) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1035)

http://ecrystals.chem.soton.ac.uk/1035/
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519146
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 0.50033(6) 0.23512(6) 0.75667(3) 0.0153(2) Uani 1 1 d . . .
Cl3 Cl 0.68594(12) -0.29223(15) 0.86014(7) 0.0401(5) Uani 1 1 d . . .
Cl1 Cl 0.91140(14) -0.28057(16) 0.87657(8) 0.0528(5) Uani 1 1 d . . .
Cl2 Cl 0.87215(17) -0.09333(16) 0.92703(8) 0.0619(6) Uani 1 1 d . . .
Cl5 Cl 0.09175(17) 0.6209(3) 0.55732(9) 0.0891(9) Uani 1 1 d . . .
Cl4 Cl 0.2714(2) 0.5631(3) 0.58444(14) 0.1332(15) Uani 1 1 d . . .
Cl6 Cl 0.2891(3) 0.7679(2) 0.64070(10) 0.1603(19) Uani 1 1 d . . .
N10 N 0.6276(3) 0.3698(4) 0.87616(16) 0.0145(10) Uani 1 1 d . . .
N8 N 0.5280(3) 0.0572(4) 0.67186(16) 0.0144(10) Uani 1 1 d . . .
N9 N 0.4679(3) 0.4159(4) 0.83668(17) 0.0136(10) Uani 1 1 d . . .
N5 N 0.3579(3) 0.1627(4) 0.68665(17) 0.0153(10) Uani 1 1 d . . .
N4 N 0.5320(3) 0.0901(4) 0.73239(17) 0.0149(10) Uani 1 1 d . . .
C15 C 0.6396(4) 0.3006(5) 0.5982(2) 0.0157(12) Uani 1 1 d . . .
N3 N 0.4686(3) 0.3821(4) 0.77780(17) 0.0152(10) Uani 1 1 d . . .
C12 C 0.2933(4) 0.0740(4) 0.8871(2) 0.0157(12) Uani 1 1 d . . .
N6 N 0.6409(3) 0.3080(4) 0.82658(17) 0.0153(10) Uani 1 1 d . . .
C13 C 0.3593(4) 0.1820(5) 0.9153(2) 0.0161(12) Uani 1 1 d . . .
N7 N 0.3708(3) 0.1105(4) 0.63413(17) 0.0157(10) Uani 1 1 d . . .
C19 C 0.2686(4) 0.0539(5) 0.5988(2) 0.0187(13) Uani 1 1 d . . .
N12 N 0.4262(3) 0.2369(4) 0.87752(17) 0.0196(11) Uani 1 1 d . . .
N11 N 0.5752(3) 0.2407(4) 0.63577(16) 0.0132(10) Uani 1 1 d . . .
C22 C 0.4347(4) 0.5009(4) 0.8423(2) 0.0157(12) Uani 1 1 d . . .
C23 C 0.2477(4) 0.1393(5) 0.6825(2) 0.0145(12) Uani 1 1 d . . .
C24 C 0.7049(4) 0.4074(5) 0.6286(2) 0.0183(13) Uani 1 1 d . . .
C25 C 0.2008(4) 0.1818(5) 0.7321(2) 0.0184(13) Uani 1 1 d . . .
H25A H 0.1850 0.1305 0.7611 0.028 Uiso 1 1 calc R . .
H25B H 0.1310 0.1866 0.7157 0.028 Uiso 1 1 calc R . .
H25C H 0.2558 0.2559 0.7518 0.028 Uiso 1 1 calc R . .
C26 C 0.7771(5) -0.1953(5) 0.7099(2) 0.0212(13) Uani 1 1 d . . .
H26 H 0.7239 -0.2635 0.6866 0.025 Uiso 1 1 calc R . .
C27 C 0.1884(4) 0.0702(5) 0.6286(2) 0.0181(13) Uani 1 1 d . . .
C28 C 0.5641(4) 0.0209(4) 0.7605(2) 0.0153(12) Uani 1 1 d . . .
C29 C 0.7399(4) -0.1194(4) 0.7363(2) 0.0143(12) Uani 1 1 d . . .
C30 C 0.7525(4) 0.3344(5) 0.8313(2) 0.0183(13) Uani 1 1 d . . .
N1 N 0.5972(3) 0.3071(4) 0.69059(16) 0.0140(10) Uani 1 1 d . . .
C32 C 0.7441(4) 0.5825(5) 0.5804(2) 0.0175(12) Uani 1 1 d . . .
C33 C 0.3266(4) 0.0663(4) 0.8304(2) 0.0148(12) Uani 1 1 d . . .
C34 C 0.2464(4) 0.5739(5) 0.7582(2) 0.0208(13) Uani 1 1 d . . .
C35 C 0.4221(5) 0.5527(5) 0.9006(2) 0.0257(14) Uani 1 1 d . . .
H35A H 0.3498 0.5058 0.9113 0.038 Uiso 1 1 calc R . .
H35B H 0.4247 0.6269 0.8976 0.038 Uiso 1 1 calc R . .
H35C H 0.4836 0.5594 0.9313 0.038 Uiso 1 1 calc R . .
C36 C 0.7958(4) 0.2793(5) 0.7858(2) 0.0238(14) Uani 1 1 d . . .
H36A H 0.8216 0.2276 0.8035 0.036 Uiso 1 1 calc R . .
H36B H 0.8588 0.3362 0.7721 0.036 Uiso 1 1 calc R . .
H36C H 0.7354 0.2380 0.7519 0.036 Uiso 1 1 calc R . .
C37 C 0.5809(4) -0.0545(4) 0.7194(2) 0.0149(12) Uani 1 1 d . . .
C38 C 0.6755(4) 0.4098(5) 0.6856(2) 0.0173(13) Uani 1 1 d . . .
C39 C 0.2531(4) -0.0956(5) 0.9387(2) 0.0195(13) Uani 1 1 d . . .
C40 C 0.0092(4) 0.1006(5) 0.6023(2) 0.0239(14) Uani 1 1 d . . .
C41 C 0.4335(4) 0.4458(4) 0.7467(2) 0.0149(12) Uani 1 1 d . . .
C42 C 0.4119(4) 0.5232(5) 0.7856(2) 0.0171(13) Uani 1 1 d . . .
N2 N 0.4058(3) 0.1658(4) 0.82491(17) 0.0156(10) Uani 1 1 d . . .
C44 C 0.9396(4) 0.4649(5) 0.9011(2) 0.0244(14) Uani 1 1 d . . .
H44A H 0.9746 0.5104 0.8712 0.029 Uiso 1 1 calc R . .
H44B H 0.9589 0.5156 0.9395 0.029 Uiso 1 1 calc R . .
C45 C 0.9444(5) 0.2979(5) 0.9423(2) 0.0273(15) Uani 1 1 d . . .
H45 H 0.8827 0.2948 0.9614 0.033 Uiso 1 1 calc R . .
C46 C 0.9700(5) -0.0737(5) 0.7514(2) 0.0288(15) Uani 1 1 d . . .
H46 H 1.0477 -0.0590 0.7571 0.035 Uiso 1 1 calc R . .
C47 C 0.9894(4) 0.3806(4) 0.9078(2) 0.0155(12) Uani 1 1 d . . .
C48 C 0.7314(4) 0.4363(5) 0.9092(2) 0.0142(12) Uani 1 1 d . . .
C49 C 0.8124(4) 0.4129(5) 0.8822(2) 0.0163(13) Uani 1 1 d . . .
C50 C 0.5583(4) -0.0293(5) 0.6648(2) 0.0173(13) Uani 1 1 d . . .
C51 C 0.9337(4) 0.0039(5) 0.7771(2) 0.0275(15) Uani 1 1 d . . .
H51 H 0.9872 0.0728 0.7996 0.033 Uiso 1 1 calc R . .
C52 C 0.0622(4) 0.0196(5) 0.6073(2) 0.0249(14) Uani 1 1 d . . .
H52A H 0.0462 -0.0270 0.5678 0.030 Uiso 1 1 calc R . .
H52B H 0.0253 -0.0306 0.6350 0.030 Uiso 1 1 calc R . .
C53 C 0.5796(5) 0.0326(5) 0.8274(2) 0.0254(14) Uani 1 1 d . . .
H53A H 0.6601 0.0660 0.8437 0.038 Uiso 1 1 calc R . .
H53B H 0.5440 -0.0411 0.8389 0.038 Uiso 1 1 calc R . .
H53C H 0.5446 0.0806 0.8432 0.038 Uiso 1 1 calc R . .
C54 C 0.6294(5) 0.5588(5) 0.5696(2) 0.0291(15) Uani 1 1 d . . .
H54 H 0.5766 0.4913 0.5788 0.035 Uiso 1 1 calc R . .
C55 C 0.0584(5) 0.1967(5) 0.5776(2) 0.0267(15) Uani 1 1 d . . .
H55 H 0.1293 0.2132 0.5652 0.032 Uiso 1 1 calc R . .
C56 C 0.8198(5) -0.0194(5) 0.7700(2) 0.0255(14) Uani 1 1 d . . .
H56 H 0.7958 0.0335 0.7883 0.031 Uiso 1 1 calc R . .
C57 C 0.8176(5) 0.6829(5) 0.5672(2) 0.0319(16) Uani 1 1 d . . .
H57 H 0.8961 0.7015 0.5744 0.038 Uiso 1 1 calc R . .
C58 C 0.4206(4) 0.4325(5) 0.6802(2) 0.0237(14) Uani 1 1 d . . .
H58A H 0.4447 0.3748 0.6652 0.036 Uiso 1 1 calc R . .
H58B H 0.4672 0.5035 0.6685 0.036 Uiso 1 1 calc R . .
H58C H 0.3415 0.4107 0.6634 0.036 Uiso 1 1 calc R . .
C59 C 0.3596(4) 0.2371(5) 0.9761(2) 0.0205(13) Uani 1 1 d . . .
H59A H 0.4325 0.2573 1.0011 0.031 Uiso 1 1 calc R . .
H59B H 0.2996 0.1855 0.9941 0.031 Uiso 1 1 calc R . .
H59C H 0.3468 0.3045 0.9728 0.031 Uiso 1 1 calc R . .
C60 C 0.7875(4) 0.5031(5) 0.6048(2) 0.0224(14) Uani 1 1 d . . .
H60A H 0.8171 0.4719 0.5729 0.027 Uiso 1 1 calc R . .
H60B H 0.8517 0.5466 0.6373 0.027 Uiso 1 1 calc R . .
C61 C -0.0928(4) 0.0816(5) 0.6219(2) 0.0256(14) Uani 1 1 d . . .
H61 H -0.1285 0.0174 0.6395 0.031 Uiso 1 1 calc R . .
C62 C 0.2010(5) 0.6522(5) 0.7701(2) 0.0288(15) Uani 1 1 d . . .
H62 H 0.2498 0.7269 0.7874 0.035 Uiso 1 1 calc R . .
C63 C 1.0788(4) 0.3831(5) 0.8797(2) 0.0202(13) Uani 1 1 d . . .
H63 H 1.1107 0.4391 0.8562 0.024 Uiso 1 1 calc R . .
C64 C 0.1730(4) 0.4655(5) 0.7334(2) 0.0259(14) Uani 1 1 d . . .
H64 H 0.2017 0.4108 0.7253 0.031 Uiso 1 1 calc R . .
C65 C 0.0594(5) 0.4361(6) 0.7203(2) 0.0307(15) Uani 1 1 d . . .
H65 H 0.0103 0.3615 0.7031 0.037 Uiso 1 1 calc R . .
C66 C 0.6663(5) 0.7301(5) 0.5320(2) 0.0308(15) Uani 1 1 d . . .
H66 H 0.6400 0.7789 0.5143 0.037 Uiso 1 1 calc R . .
C67 C 0.2547(4) -0.0136(5) 0.5389(2) 0.0252(14) Uani 1 1 d . . .
H67A H 0.3015 0.0345 0.5137 0.038 Uiso 1 1 calc R . .
H67B H 0.1756 -0.0450 0.5200 0.038 Uiso 1 1 calc R . .
H67C H 0.2781 -0.0743 0.5440 0.038 Uiso 1 1 calc R . .
C68 C 0.7805(5) 0.7573(5) 0.5439(3) 0.0316(15) Uani 1 1 d . . .
H68 H 0.8331 0.8263 0.5362 0.038 Uiso 1 1 calc R . .
C69 C 0.7472(4) 0.5144(5) 0.9640(2) 0.0209(13) Uani 1 1 d . . .
H69A H 0.7191 0.5702 0.9545 0.031 Uiso 1 1 calc R . .
H69B H 0.8275 0.5519 0.9809 0.031 Uiso 1 1 calc R . .
H69C H 0.7055 0.4730 0.9930 0.031 Uiso 1 1 calc R . .
C70 C 0.3734(4) 0.6103(5) 0.7700(2) 0.0236(14) Uani 1 1 d . . .
H70A H 0.4040 0.6366 0.7341 0.028 Uiso 1 1 calc R . .
H70B H 0.4062 0.6746 0.8030 0.028 Uiso 1 1 calc R . .
C71 C 0.5620(5) -0.0831(5) 0.6044(2) 0.0267(14) Uani 1 1 d . . .
H71A H 0.4904 -0.1029 0.5782 0.040 Uiso 1 1 calc R . .
H71B H 0.5743 -0.1507 0.6080 0.040 Uiso 1 1 calc R . .
H71C H 0.6236 -0.0309 0.5876 0.040 Uiso 1 1 calc R . .
B2 B 0.5099(5) 0.3601(5) 0.8846(2) 0.0150(14) Uani 1 1 d . . .
H2X H 0.5139 0.3993 0.9251 0.018 Uiso 1 1 calc R . .
C73 C 0.7188(4) 0.5065(5) 0.7361(2) 0.0214(13) Uani 1 1 d . . .
H73A H 0.6681 0.5446 0.7351 0.032 Uiso 1 1 calc R . .
H73B H 0.7943 0.5589 0.7319 0.032 Uiso 1 1 calc R . .
H73C H 0.7222 0.4792 0.7740 0.032 Uiso 1 1 calc R . .
C74 C 0.3356(5) -0.2352(5) 0.9883(3) 0.0300(15) Uani 1 1 d . . .
H74 H 0.3636 -0.2836 1.0051 0.036 Uiso 1 1 calc R . .
C75 C 0.2533(5) -0.2772(6) 0.9398(3) 0.0394(17) Uani 1 1 d . . .
H75 H 0.2246 -0.3540 0.9230 0.047 Uiso 1 1 calc R . .
C76 C 0.2076(4) -0.0190(5) 0.9117(2) 0.0245(14) Uani 1 1 d . . .
H76A H 0.1441 -0.0642 0.8792 0.029 Uiso 1 1 calc R . .
H76B H 0.1775 0.0144 0.9425 0.029 Uiso 1 1 calc R . .
C77 C 0.8909(4) -0.1729(5) 0.7172(2) 0.0264(14) Uani 1 1 d . . .
H77 H 0.9149 -0.2256 0.6987 0.032 Uiso 1 1 calc R . .
C78 C 1.1214(5) 0.3032(6) 0.8861(3) 0.0389(18) Uani 1 1 d . . .
H78 H 1.1822 0.3044 0.8666 0.047 Uiso 1 1 calc R . .
C79 C 0.6152(4) -0.1468(5) 0.7320(2) 0.0235(14) Uani 1 1 d . . .
H79A H 0.5733 -0.2121 0.7002 0.028 Uiso 1 1 calc R . .
H79B H 0.5917 -0.1692 0.7700 0.028 Uiso 1 1 calc R . .
C80 C 0.3798(5) -0.1250(6) 1.0138(3) 0.0354(16) Uani 1 1 d . . .
H80 H 0.4376 -0.0967 1.0476 0.043 Uiso 1 1 calc R . .
C81 C 0.2873(5) -0.0310(5) 0.7824(2) 0.0228(13) Uani 1 1 d . . .
H81A H 0.2768 -0.0075 0.7438 0.034 Uiso 1 1 calc R . .
H81B H 0.2156 -0.0875 0.7887 0.034 Uiso 1 1 calc R . .
H81C H 0.3434 -0.0626 0.7826 0.034 Uiso 1 1 calc R . .
C82 C -0.0938(5) 0.2489(6) 0.5897(3) 0.0427(18) Uani 1 1 d . . .
H82 H -0.1293 0.2983 0.5850 0.051 Uiso 1 1 calc R . .
B1 B 0.4894(5) 0.1180(5) 0.6262(2) 0.0155(14) Uani 1 1 d . . .
H1X H 0.4860 0.0815 0.5851 0.019 Uiso 1 1 calc R . .
C84 C 0.2115(5) -0.2086(5) 0.9150(3) 0.0287(15) Uani 1 1 d . . .
H84 H 0.1534 -0.2386 0.8812 0.034 Uiso 1 1 calc R . .
C85 C 0.3367(5) -0.0556(6) 0.9883(3) 0.0372(17) Uani 1 1 d . . .
H85 H 0.3656 0.0210 1.0055 0.045 Uiso 1 1 calc R . .
C86 C 0.5906(5) 0.6320(5) 0.5458(2) 0.0312(15) Uani 1 1 d . . .
H86 H 0.5122 0.6144 0.5390 0.037 Uiso 1 1 calc R . .
C87 C 0.6319(5) 0.2520(5) 0.5345(2) 0.0320(16) Uani 1 1 d . . .
H87A H 0.6445 0.1837 0.5334 0.048 Uiso 1 1 calc R . .
H87B H 0.6892 0.3062 0.5162 0.048 Uiso 1 1 calc R . .
H87C H 0.5570 0.2345 0.5125 0.048 Uiso 1 1 calc R . .
C88 C -0.1425(5) 0.1559(6) 0.6160(3) 0.0394(18) Uani 1 1 d . . .
H88 H -0.2113 0.1425 0.6303 0.047 Uiso 1 1 calc R . .
C89 C 0.9891(5) 0.2209(6) 0.9487(3) 0.0357(17) Uani 1 1 d . . .
H89 H 0.9593 0.1660 0.9731 0.043 Uiso 1 1 calc R . .
C101 C 0.8278(5) -0.2039(6) 0.8671(3) 0.0360(17) Uani 1 1 d . . .
H101 H 0.8405 -0.1718 0.8296 0.043 Uiso 1 1 calc R . .
C91 C 0.0070(6) 0.2688(6) 0.5705(3) 0.0393(17) Uani 1 1 d . . .
H91 H 0.0416 0.3324 0.5522 0.047 Uiso 1 1 calc R . .
C2 C 0.0866(5) 0.6229(6) 0.7571(3) 0.0398(17) Uani 1 1 d . . .
H2 H 0.0567 0.6766 0.7654 0.048 Uiso 1 1 calc R . .
C3 C 1.0764(6) 0.2229(6) 0.9203(3) 0.0431(18) Uani 1 1 d . . .
H3 H 1.1057 0.1684 0.9242 0.052 Uiso 1 1 calc R . .
C1 C 0.0162(5) 0.5137(6) 0.7317(3) 0.0372(18) Uani 1 1 d . . .
H1 H -0.0626 0.4926 0.7221 0.045 Uiso 1 1 calc R . .
C102 C 0.1914(6) 0.6322(7) 0.6129(3) 0.053(2) Uani 1 1 d . . .
H102 H 0.1555 0.5960 0.6460 0.064 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
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
N6 Co1 N1 93.40(15) . .
N6 Co1 N5 179.39(17) . .
N1 Co1 N5 86.85(15) . .
N6 Co1 N4 93.85(16) . .
N1 Co1 N4 87.01(16) . .
N5 Co1 N4 86.71(16) . .
N6 Co1 N2 85.30(15) . .
N1 Co1 N2 178.60(17) . .
N5 Co1 N2 94.44(15) . .
N4 Co1 N2 93.60(16) . .
N6 Co1 N3 87.35(16) . .
N1 Co1 N3 91.23(16) . .
N5 Co1 N3 92.10(16) . .
N4 Co1 N3 177.93(14) . .
N2 Co1 N3 88.19(15) . .
C48 N10 N6 109.3(4) . .
C48 N10 B2 130.7(4) . .
N6 N10 B2 119.9(4) . .
C50 N8 N4 109.4(4) . .
C50 N8 B1 131.7(4) . .
N4 N8 B1 118.9(4) . .
C22 N9 N3 110.5(4) . .
C22 N9 B2 130.9(4) . .
N3 N9 B2 118.4(4) . .
C23 N5 N7 106.4(4) . .
C23 N5 Co1 135.2(3) . .
N7 N5 Co1 117.6(3) . .
C28 N4 N8 105.6(4) . .
C28 N4 Co1 137.2(3) . .
N8 N4 Co1 117.0(3) . .
N11 C15 C24 108.2(4) . .
N11 C15 C87 122.3(5) . .
C24 C15 C87 129.4(5) . .
C41 N3 N9 106.3(4) . .
C41 N3 Co1 135.8(3) . .
N9 N3 Co1 117.3(3) . .
C13 C12 C33 105.4(4) . .
C13 C12 C76 127.9(5) . .
C33 C12 C76 126.6(5) . .
C30 N6 N10 106.2(4) . .
C30 N6 Co1 135.5(4) . .
N10 N6 Co1 116.0(3) . .
N12 C13 C12 108.4(4) . .
N12 C13 C59 122.7(5) . .
C12 C13 C59 128.8(5) . .
C19 N7 N5 109.6(4) . .
C19 N7 B1 131.3(4) . .
N5 N7 B1 118.9(4) . .
N7 C19 C27 107.8(4) . .
N7 C19 C67 122.2(5) . .
C27 C19 C67 129.9(5) . .
C13 N12 N2 109.6(4) . .
C13 N12 B2 130.2(4) . .
N2 N12 B2 120.1(4) . .
C15 N11 N1 109.8(4) . .
C15 N11 B1 130.7(4) . .
N1 N11 B1 119.5(4) . .
N9 C22 C42 107.8(5) . .
N9 C22 C35 122.9(5) . .
C42 C22 C35 129.2(5) . .
N5 C23 C27 110.4(5) . .
N5 C23 C25 121.8(5) . .
C27 C23 C25 127.7(4) . .
C15 C24 C38 106.0(5) . .
C15 C24 C60 127.2(5) . .
C38 C24 C60 126.7(5) . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C77 C26 C29 121.0(5) . .
C77 C26 H26 119.5 . .
C29 C26 H26 119.5 . .
C19 C27 C23 105.7(4) . .
C19 C27 C52 126.5(5) . .
C23 C27 C52 127.7(5) . .
N4 C28 C37 110.3(4) . .
N4 C28 C53 120.8(5) . .
C37 C28 C53 129.0(5) . .
C26 C29 C56 118.4(5) . .
C26 C29 C79 121.2(5) . .
C56 C29 C79 120.3(5) . .
N6 C30 C49 111.1(5) . .
N6 C30 C36 120.1(5) . .
C49 C30 C36 128.8(5) . .
C38 N1 N11 106.1(4) . .
C38 N1 Co1 136.4(3) . .
N11 N1 Co1 117.3(3) . .
C57 C32 C54 116.9(5) . .
C57 C32 C60 120.8(5) . .
C54 C32 C60 122.3(5) . .
N2 C33 C12 109.3(5) . .
N2 C33 C81 121.6(4) . .
C12 C33 C81 129.1(5) . .
C64 C34 C62 118.0(5) . .
C64 C34 C70 122.0(5) . .
C62 C34 C70 119.9(5) . .
C22 C35 H35A 109.5 . .
C22 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C22 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C30 C36 H36A 109.5 . .
C30 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C30 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C50 C37 C28 106.3(5) . .
C50 C37 C79 126.3(5) . .
C28 C37 C79 127.4(5) . .
N1 C38 C24 109.8(5) . .
N1 C38 C73 122.0(4) . .
C24 C38 C73 128.2(5) . .
C85 C39 C84 117.7(5) . .
C85 C39 C76 120.9(5) . .
C84 C39 C76 121.4(5) . .
C55 C40 C61 117.2(5) . .
C55 C40 C52 122.0(5) . .
C61 C40 C52 120.8(5) . .
N3 C41 C42 110.3(4) . .
N3 C41 C58 122.4(5) . .
C42 C41 C58 127.2(5) . .
C22 C42 C41 105.0(5) . .
C22 C42 C70 126.8(5) . .
C41 C42 C70 128.2(5) . .
C33 N2 N12 107.3(4) . .
C33 N2 Co1 136.2(4) . .
N12 N2 Co1 116.5(3) . .
C47 C44 C49 113.9(5) . .
C47 C44 H44A 108.8 . .
C49 C44 H44A 108.8 . .
C47 C44 H44B 108.8 . .
C49 C44 H44B 108.8 . .
H44A C44 H44B 107.7 . .
C89 C45 C47 120.2(5) . .
C89 C45 H45 119.9 . .
C47 C45 H45 119.9 . .
C77 C46 C51 119.2(5) . .
C77 C46 H46 120.4 . .
C51 C46 H46 120.4 . .
C63 C47 C45 119.1(5) . .
C63 C47 C44 121.2(5) . .
C45 C47 C44 119.7(5) . .
N10 C48 C49 107.9(4) . .
N10 C48 C69 123.1(4) . .
C49 C48 C69 129.0(4) . .
C30 C49 C48 105.4(4) . .
C30 C49 C44 126.0(5) . .
C48 C49 C44 128.5(5) . .
N8 C50 C37 108.5(5) . .
N8 C50 C71 121.8(5) . .
C37 C50 C71 129.7(5) . .
C56 C51 C46 120.2(6) . .
C56 C51 H51 119.9 . .
C46 C51 H51 119.9 . .
C40 C52 C27 116.0(5) . .
C40 C52 H52A 108.3 . .
C27 C52 H52A 108.3 . .
C40 C52 H52B 108.3 . .
C27 C52 H52B 108.3 . .
H52A C52 H52B 107.4 . .
C28 C53 H53A 109.5 . .
C28 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C28 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C86 C54 C32 121.5(5) . .
C86 C54 H54 119.3 . .
C32 C54 H54 119.3 . .
C91 C55 C40 121.9(6) . .
C91 C55 H55 119.0 . .
C40 C55 H55 119.0 . .
C51 C56 C29 120.9(6) . .
C51 C56 H56 119.6 . .
C29 C56 H56 119.6 . .
C32 C57 C68 122.4(6) . .
C32 C57 H57 118.8 . .
C68 C57 H57 118.8 . .
C41 C58 H58A 109.5 . .
C41 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C41 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C13 C59 H59A 109.5 . .
C13 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C13 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C24 C60 C32 116.8(4) . .
C24 C60 H60A 108.1 . .
C32 C60 H60A 108.1 . .
C24 C60 H60B 108.1 . .
C32 C60 H60B 108.1 . .
H60A C60 H60B 107.3 . .
C88 C61 C40 120.5(6) . .
C88 C61 H61 119.7 . .
C40 C61 H61 119.7 . .
C2 C62 C34 121.3(6) . .
C2 C62 H62 119.4 . .
C34 C62 H62 119.4 . .
C47 C63 C78 119.6(5) . .
C47 C63 H63 120.2 . .
C78 C63 H63 120.2 . .
C65 C64 C34 120.9(6) . .
C65 C64 H64 119.5 . .
C34 C64 H64 119.5 . .
C64 C65 C1 120.5(6) . .
C64 C65 H65 119.8 . .
C1 C65 H65 119.8 . .
C68 C66 C86 119.9(6) . .
C68 C66 H66 120.0 . .
C86 C66 H66 120.0 . .
C19 C67 H67A 109.5 . .
C19 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C19 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 C57 119.4(5) . .
C66 C68 H68 120.3 . .
C57 C68 H68 120.3 . .
C48 C69 H69A 109.5 . .
C48 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C48 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C42 C70 C34 115.6(5) . .
C42 C70 H70A 108.4 . .
C34 C70 H70A 108.4 . .
C42 C70 H70B 108.4 . .
C34 C70 H70B 108.4 . .
H70A C70 H70B 107.4 . .
C50 C71 H71A 109.5 . .
C50 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C50 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N10 B2 N12 111.0(4) . .
N10 B2 N9 108.8(4) . .
N12 B2 N9 108.9(4) . .
N10 B2 H2X 109.4 . .
N12 B2 H2X 109.4 . .
N9 B2 H2X 109.4 . .
C38 C73 H73A 109.5 . .
C38 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C38 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 C80 122.1(6) . .
C75 C74 H74 119.0 . .
C80 C74 H74 119.0 . .
C74 C75 C84 119.9(6) . .
C74 C75 H75 120.1 . .
C84 C75 H75 120.1 . .
C12 C76 C39 114.4(4) . .
C12 C76 H76A 108.7 . .
C39 C76 H76A 108.7 . .
C12 C76 H76B 108.7 . .
C39 C76 H76B 108.7 . .
H76A C76 H76B 107.6 . .
C26 C77 C46 120.3(6) . .
C26 C77 H77 119.9 . .
C46 C77 H77 119.9 . .
C3 C78 C63 120.4(6) . .
C3 C78 H78 119.8 . .
C63 C78 H78 119.8 . .
C37 C79 C29 115.8(4) . .
C37 C79 H79A 108.3 . .
C29 C79 H79A 108.3 . .
C37 C79 H79B 108.3 . .
C29 C79 H79B 108.3 . .
H79A C79 H79B 107.4 . .
C74 C80 C85 117.8(6) . .
C74 C80 H80 121.1 . .
C85 C80 H80 121.1 . .
C33 C81 H81A 109.5 . .
C33 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C33 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C91 C82 C88 118.9(6) . .
C91 C82 H82 120.6 . .
C88 C82 H82 120.6 . .
N11 B1 N8 109.1(4) . .
N11 B1 N7 110.6(4) . .
N8 B1 N7 109.6(4) . .
N11 B1 H1X 109.2 . .
N8 B1 H1X 109.2 . .
N7 B1 H1X 109.2 . .
C75 C84 C39 120.9(5) . .
C75 C84 H84 119.5 . .
C39 C84 H84 119.5 . .
C39 C85 C80 121.7(6) . .
C39 C85 H85 119.2 . .
C80 C85 H85 119.2 . .
C66 C86 C54 119.8(6) . .
C66 C86 H86 120.1 . .
C54 C86 H86 120.1 . .
C15 C87 H87A 109.5 . .
C15 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C15 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C82 C88 C61 121.2(6) . .
C82 C88 H88 119.4 . .
C61 C88 H88 119.4 . .
C3 C89 C45 120.5(6) . .
C3 C89 H89 119.8 . .
C45 C89 H89 119.8 . .
Cl3 C101 Cl2 112.7(3) . .
Cl3 C101 Cl1 110.0(4) . .
Cl2 C101 Cl1 109.0(3) . .
Cl3 C101 H101 108.4 . .
Cl2 C101 H101 108.4 . .
Cl1 C101 H101 108.4 . .
C82 C91 C55 120.3(6) . .
C82 C91 H91 119.9 . .
C55 C91 H91 119.9 . .
C62 C2 C1 118.9(6) . .
C62 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C78 C3 C89 120.1(6) . .
C78 C3 H3 119.9 . .
C89 C3 H3 119.9 . .
C65 C1 C2 120.5(6) . .
C65 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
Cl5 C102 Cl6 114.9(5) . .
Cl5 C102 Cl4 107.7(4) . .
Cl6 C102 Cl4 104.8(4) . .
Cl5 C102 H102 109.8 . .
Cl6 C102 H102 109.8 . .
Cl4 C102 H102 109.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 2.124(4) .
Co1 N1 2.140(4) .
Co1 N5 2.141(4) .
Co1 N4 2.149(4) .
Co1 N2 2.156(4) .
Co1 N3 2.162(5) .
Cl3 C101 1.740(6) .
Cl1 C101 1.776(7) .
Cl2 C101 1.756(7) .
Cl5 C102 1.672(6) .
Cl4 C102 1.773(8) .
Cl6 C102 1.740(8) .
N10 C48 1.373(6) .
N10 N6 1.394(6) .
N10 B2 1.532(7) .
N8 C50 1.353(6) .
N8 N4 1.397(5) .
N8 B1 1.545(7) .
N9 C22 1.358(6) .
N9 N3 1.376(5) .
N9 B2 1.555(7) .
N5 C23 1.343(6) .
N5 N7 1.382(6) .
N4 C28 1.344(6) .
C15 N11 1.362(6) .
C15 C24 1.385(8) .
C15 C87 1.505(7) .
N3 C41 1.341(6) .
C12 C13 1.383(7) .
C12 C33 1.420(7) .
C12 C76 1.512(7) .
N6 C30 1.352(6) .
C13 N12 1.357(6) .
C13 C59 1.498(7) .
N7 C19 1.360(6) .
N7 B1 1.551(7) .
C19 C27 1.386(7) .
C19 C67 1.506(7) .
N12 N2 1.377(6) .
N12 B2 1.542(7) .
N11 N1 1.384(5) .
N11 B1 1.540(7) .
C22 C42 1.390(7) .
C22 C35 1.491(7) .
C23 C27 1.396(7) .
C23 C25 1.508(7) .
C24 C38 1.401(7) .
C24 C60 1.504(7) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C77 1.388(7) .
C26 C29 1.391(7) .
C26 H26 0.9500 .
C27 C52 1.517(7) .
C28 C37 1.397(7) .
C28 C53 1.507(7) .
C29 C56 1.398(7) .
C29 C79 1.517(7) .
C30 C49 1.396(7) .
C30 C36 1.495(8) .
N1 C38 1.366(7) .
C32 C57 1.386(8) .
C32 C54 1.397(7) .
C32 C60 1.508(7) .
C33 N2 1.344(6) .
C33 C81 1.477(7) .
C34 C64 1.386(8) .
C34 C62 1.403(8) .
C34 C70 1.522(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C50 1.360(7) .
C37 C79 1.504(7) .
C38 C73 1.504(7) .
C39 C85 1.384(7) .
C39 C84 1.395(8) .
C39 C76 1.517(8) .
C40 C55 1.391(8) .
C40 C61 1.394(7) .
C40 C52 1.499(8) .
C41 C42 1.419(7) .
C41 C58 1.496(7) .
C42 C70 1.490(7) .
C44 C47 1.513(7) .
C44 C49 1.521(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C89 1.376(8) .
C45 C47 1.395(7) .
C45 H45 0.9500 .
C46 C77 1.392(8) .
C46 C51 1.394(8) .
C46 H46 0.9500 .
C47 C63 1.388(7) .
C48 C49 1.402(7) .
C48 C69 1.478(7) .
C50 C71 1.500(7) .
C51 C56 1.388(7) .
C51 H51 0.9500 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C86 1.393(8) .
C54 H54 0.9500 .
C55 C91 1.383(8) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C68 1.388(8) .
C57 H57 0.9500 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 C88 1.389(9) .
C61 H61 0.9500 .
C62 C2 1.380(8) .
C62 H62 0.9500 .
C63 C78 1.392(8) .
C63 H63 0.9500 .
C64 C65 1.370(7) .
C64 H64 0.9500 .
C65 C1 1.372(9) .
C65 H65 0.9500 .
C66 C68 1.382(8) .
C66 C86 1.382(8) .
C66 H66 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68 0.9500 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
B2 H2X 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 C75 1.358(8) .
C74 C80 1.370(8) .
C74 H74 0.9500 .
C75 C84 1.373(8) .
C75 H75 0.9500 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77 0.9500 .
C78 C3 1.369(9) .
C78 H78 0.9500 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C85 1.399(9) .
C80 H80 0.9500 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C91 1.373(9) .
C82 C88 1.380(9) .
C82 H82 0.9500 .
B1 H1X 1.0000 .
C84 H84 0.9500 .
C85 H85 0.9500 .
C86 H86 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 H88 0.9500 .
C89 C3 1.370(9) .
C89 H89 0.9500 .
C101 H101 1.0000 .
C91 H91 0.9500 .
C2 C1 1.388(9) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C1 H1 0.9500 .
C102 H102 1.0000 .
