#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:17:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179475 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/72/4337257.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_4337257
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-O(H)-M Bridges [M = Fe(II), Co(II),
 Ni(II), Cu(II)]: Effects of Large Bridging Angles on Structure and
 Antiferromagnetic Superexchange Interactions.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1975
_journal_page_last               1988
_journal_paper_doi               10.1021/ic4017905
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C56 H69 Co2 N16 O1, 3(Cl O4)'
_chemical_formula_sum            'C56 H69 Cl3 Co2 N16 O13'
_chemical_formula_weight         1398.48
_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                116.5450(10)
_cell_angle_beta                 99.2030(10)
_cell_angle_gamma                105.9000(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3744(7)
_cell_length_b                   12.8037(8)
_cell_length_c                   13.3320(8)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.038
_cell_measurement_theta_min      2.194
_cell_volume                     1577.94(17)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29859
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0508
_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)+(0.0838P)²+1.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                5493
_reflns_number_total             6499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017905_si_001.cif
_cod_data_source_block           pa1123s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4337257
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 0.62829(4) 0.67806(3) 0.55034(3) 0.03964(14) Uani 1 1 d D . .
O1 O 0.5000 0.5000 0.5000 0.0430(6) Uani 1 2 d SD . .
H1A H 0.452(3) 0.499(3) 0.445(3) 0.035(16) Uiso 0.50 1 d PD . .
C1 C 0.6400(3) 0.6135(3) 0.2838(3) 0.0447(6) Uani 1 1 d . . .
H1 H 0.6472 0.6112 0.2106 0.054 Uiso 1 1 calc R . .
C2 C 0.3240(3) 0.1838(3) 0.1628(2) 0.0441(6) Uani 1 1 d . . .
H2 H 0.2962 0.1344 0.0759 0.053 Uiso 1 1 calc R . .
C3 C 0.6146(3) 0.4798(3) 0.2609(2) 0.0413(6) Uani 1 1 d . . .
C4 C 0.7142(3) 0.4391(3) 0.2679(3) 0.0472(7) Uani 1 1 d . . .
H4 H 0.7988 0.4940 0.2889 0.057 Uiso 1 1 calc R . .
C5 C 0.6886(3) 0.3167(3) 0.2437(3) 0.0510(7) Uani 1 1 d . . .
H5 H 0.7561 0.2895 0.2480 0.061 Uiso 1 1 calc R . .
C6 C 0.5631(3) 0.2345(3) 0.2131(3) 0.0473(7) Uani 1 1 d . . .
H6 H 0.5464 0.1527 0.1981 0.057 Uiso 1 1 calc R . .
C7 C 0.4626(3) 0.2751(3) 0.2048(2) 0.0406(6) Uani 1 1 d . . .
C8 C 0.4884(3) 0.3972(3) 0.2280(2) 0.0408(6) Uani 1 1 d . . .
H8 H 0.4209 0.4240 0.2214 0.049 Uiso 1 1 calc R . .
C11 C 0.8728(3) 0.7652(3) 0.3632(3) 0.0565(8) Uani 1 1 d . . .
C12 C 0.9634(3) 0.8391(3) 0.4741(4) 0.0633(9) Uani 1 1 d . . .
H12 H 1.0485 0.8920 0.4938 0.076 Uiso 1 1 calc R . .
C13 C 0.9046(3) 0.8203(3) 0.5520(3) 0.0531(7) Uani 1 1 d . . .
C14 C 0.8818(5) 0.7466(5) 0.2465(4) 0.0816(12) Uani 1 1 d . . .
H14A H 0.8558 0.6579 0.1909 0.122 Uiso 1 1 calc R . .
H14B H 0.9694 0.7917 0.2560 0.122 Uiso 1 1 calc R . .
H14C H 0.8259 0.7783 0.2175 0.122 Uiso 1 1 calc R . .
C15 C 0.9646(3) 0.8879(4) 0.6834(3) 0.0685(10) Uani 1 1 d . . .
H15A H 0.8984 0.8928 0.7197 0.103 Uiso 1 1 calc R . .
H15B H 1.0250 0.9719 0.7118 0.103 Uiso 1 1 calc R . .
H15C H 1.0091 0.8424 0.7032 0.103 Uiso 1 1 calc R . .
C21 C 0.4381(4) 0.6494(3) 0.2296(3) 0.0563(8) Uani 1 1 d . . .
C22 C 0.3541(4) 0.6808(3) 0.2879(3) 0.0587(8) Uani 1 1 d . . .
H22 H 0.2787 0.6878 0.2582 0.070 Uiso 1 1 calc R . .
C23 C 0.4021(3) 0.7005(3) 0.4001(3) 0.0482(7) Uani 1 1 d . . .
C24 C 0.4330(5) 0.6148(5) 0.1057(3) 0.0866(14) Uani 1 1 d . . .
H24A H 0.5159 0.6605 0.1064 0.130 Uiso 1 1 calc R . .
H24B H 0.3685 0.6363 0.0729 0.130 Uiso 1 1 calc R . .
H24C H 0.4114 0.5253 0.0583 0.130 Uiso 1 1 calc R . .
C25 C 0.3530(4) 0.7483(4) 0.5018(3) 0.0657(9) Uani 1 1 d . . .
H25A H 0.3617 0.7050 0.5438 0.099 Uiso 1 1 calc R . .
H25B H 0.2635 0.7331 0.4728 0.099 Uiso 1 1 calc R . .
H25C H 0.4023 0.8377 0.5544 0.099 Uiso 1 1 calc R . .
C31 C 0.2634(3) -0.0342(3) 0.1342(3) 0.0542(8) Uani 1 1 d . . .
C32 C 0.2590(3) -0.0783(3) 0.2095(3) 0.0596(9) Uani 1 1 d . . .
H32 H 0.2300 -0.1630 0.1884 0.072 Uiso 1 1 calc R . .
C33 C 0.3061(3) 0.0267(3) 0.3243(3) 0.0512(7) Uani 1 1 d . . .
C34 C 0.2343(5) -0.1033(4) 0.0034(4) 0.0856(14) Uani 1 1 d . . .
H34A H 0.2102 -0.1923 -0.0261 0.128 Uiso 1 1 calc R . .
H34B H 0.3097 -0.0722 -0.0150 0.128 Uiso 1 1 calc R . .
H34C H 0.1644 -0.0901 -0.0331 0.128 Uiso 1 1 calc R . .
C35 C 0.3194(4) 0.0232(3) 0.4357(4) 0.0694(10) Uani 1 1 d . . .
H35A H 0.4088 0.0663 0.4846 0.104 Uiso 1 1 calc R . .
H35B H 0.2887 -0.0633 0.4165 0.104 Uiso 1 1 calc R . .
H35C H 0.2694 0.0646 0.4779 0.104 Uiso 1 1 calc R . .
C41 C 0.1452(3) 0.2567(4) 0.1225(3) 0.0578(8) Uani 1 1 d . . .
C42 C 0.0981(4) 0.3364(4) 0.1944(3) 0.0619(9) Uani 1 1 d . . .
H42 H 0.0342 0.3610 0.1709 0.074 Uiso 1 1 calc R . .
C43 C 0.1634(3) 0.3742(3) 0.3099(3) 0.0500(7) Uani 1 1 d . . .
C44 C 0.1092(5) 0.1839(6) -0.0097(3) 0.0972(17) Uani 1 1 d . . .
H44A H 0.1847 0.2050 -0.0318 0.146 Uiso 1 1 calc R . .
H44B H 0.0454 0.2054 -0.0437 0.146 Uiso 1 1 calc R . .
H44C H 0.0744 0.0947 -0.0386 0.146 Uiso 1 1 calc R . .
C45 C 0.1387(4) 0.4522(4) 0.4209(3) 0.0702(10) Uani 1 1 d . . .
H45A H 0.0691 0.3988 0.4303 0.105 Uiso 1 1 calc R . .
H45B H 0.1157 0.5169 0.4159 0.105 Uiso 1 1 calc R . .
H45C H 0.2154 0.4911 0.4878 0.105 Uiso 1 1 calc R . .
N11 N 0.7814(2) 0.7363(2) 0.4919(2) 0.0452(6) Uani 1 1 d . . .
N12 N 0.7630(2) 0.7056(2) 0.3765(2) 0.0454(6) Uani 1 1 d . . .
N21 N 0.5101(2) 0.6787(2) 0.4110(2) 0.0422(5) Uani 1 1 d . . .
N22 N 0.5339(3) 0.6513(2) 0.3067(2) 0.0449(5) Uani 1 1 d . . .
N31 N 0.3383(2) 0.1340(2) 0.3212(2) 0.0438(5) Uani 1 1 d . . .
N32 N 0.3095(2) 0.0936(2) 0.2026(2) 0.0447(5) Uani 1 1 d . . .
N41 N 0.2499(2) 0.3227(2) 0.3108(2) 0.0419(5) Uani 1 1 d . . .
N42 N 0.2363(2) 0.2486(2) 0.1945(2) 0.0443(5) Uani 1 1 d . . .
Cl1A Cl -0.0071(17) 0.5131(14) 0.0285(13) 0.083(2) Uani 0.25 1 d PD A -1
O11A O -0.1244(13) 0.5143(17) -0.0162(15) 0.116(3) Uiso 0.25 1 d PD A -1
O12A O 0.0940(14) 0.5984(16) 0.0289(18) 0.116(3) Uiso 0.25 1 d PD A -1
O13A O -0.008(2) 0.3911(13) -0.0243(15) 0.116(3) Uiso 0.25 1 d PD A -1
O14A O 0.0056(17) 0.5424(16) 0.1450(11) 0.116(3) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.0080(18) 0.4833(14) 0.0050(13) 0.083(2) Uani 0.25 1 d PD B -2
O11B O 0.0534(16) 0.6151(12) 0.0699(16) 0.106(2) Uiso 0.25 1 d PD B -2
O12B O -0.0886(14) 0.4432(15) 0.0569(15) 0.106(2) Uiso 0.25 1 d PD B -2
O13B O -0.0603(15) 0.4254(16) -0.1152(11) 0.106(2) Uiso 0.25 1 d PD B -2
O14B O 0.0950(15) 0.4407(15) 0.0169(15) 0.106(2) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6612(10) 0.9638(10) 0.2214(9) 0.0646(7) Uani 0.497(4) 1 d PD C 3
O21A O 0.5342(6) 0.9502(7) 0.2090(8) 0.088(2) Uiso 0.497(4) 1 d PD C 3
O22A O 0.7157(8) 0.9347(8) 0.3047(7) 0.098(2) Uiso 0.497(4) 1 d PD C 3
O23A O 0.7407(7) 1.0937(6) 0.2754(6) 0.081(2) Uiso 0.497(4) 1 d PD C 3
O24A O 0.6874(8) 0.8893(8) 0.1205(7) 0.102(2) Uiso 0.497(4) 1 d PD C 3
Cl2B Cl 0.6566(17) 0.9565(17) 0.2121(16) 0.0646(7) Uani 0.279(7) 1 d PD D 4
O21B O 0.7308(14) 1.0735(13) 0.2337(15) 0.094(3) Uiso 0.279(7) 1 d PD D 4
O22B O 0.5550(12) 0.9499(12) 0.2569(13) 0.094(3) Uiso 0.279(7) 1 d PD D 4
O23B O 0.6128(13) 0.8848(12) 0.0876(9) 0.094(3) Uiso 0.279(7) 1 d PD D 4
O24B O 0.7231(12) 0.8924(12) 0.2433(13) 0.094(3) Uiso 0.279(7) 1 d PD D 4
Cl2C Cl 0.6349(9) 0.9220(8) 0.1784(8) 0.0646(7) Uani 0.224(7) 1 d PD E 5
O21C O 0.7215(14) 1.0150(16) 0.1699(17) 0.102(4) Uiso 0.224(7) 1 d PD E 5
O22C O 0.5199(12) 0.9254(15) 0.1370(17) 0.102(4) Uiso 0.224(7) 1 d PD E 5
O23C O 0.6354(16) 0.8105(14) 0.0922(12) 0.102(4) Uiso 0.224(7) 1 d PD E 5
O24C O 0.6501(19) 0.9168(16) 0.2789(12) 0.102(4) Uiso 0.224(7) 1 d PD E 5
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
O1 Co1 N11 131.71(7) . .
O1 Co1 N31 134.83(7) . 2_666
N11 Co1 N31 93.43(10) . 2_666
O1 Co1 N21 91.51(7) . .
N11 Co1 N21 85.44(10) . .
N31 Co1 N21 94.02(9) 2_666 .
O1 Co1 N41 88.90(7) . 2_666
N11 Co1 N41 93.57(10) . 2_666
N31 Co1 N41 86.37(9) 2_666 2_666
N21 Co1 N41 178.96(9) . 2_666
Co1 O1 Co1 180.0 2_666 .
Co1 O1 H1A 90.0(6) 2_666 .
Co1 O1 H1A 90.0(6) . .
N22 C1 N12 112.2(2) . .
N22 C1 C3 112.5(2) . .
N12 C1 C3 111.6(2) . .
N22 C1 H1 106.7 . .
N12 C1 H1 106.7 . .
C3 C1 H1 106.7 . .
N32 C2 N42 110.1(2) . .
N32 C2 C7 113.2(2) . .
N42 C2 C7 112.7(2) . .
N32 C2 H2 106.8 . .
N42 C2 H2 106.8 . .
C7 C2 H2 106.8 . .
C4 C3 C8 119.8(3) . .
C4 C3 C1 121.0(3) . .
C8 C3 C1 119.2(3) . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 120.5(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C7 119.5(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C8 C7 C6 119.9(3) . .
C8 C7 C2 119.7(3) . .
C6 C7 C2 120.3(3) . .
C7 C8 C3 120.3(3) . .
C7 C8 H8 119.8 . .
C3 C8 H8 119.8 . .
N12 C11 C12 106.0(3) . .
N12 C11 C14 123.2(3) . .
C12 C11 C14 130.8(3) . .
C11 C12 C13 107.3(3) . .
C11 C12 H12 126.3 . .
C13 C12 H12 126.3 . .
N11 C13 C12 109.8(3) . .
N11 C13 C15 124.2(3) . .
C12 C13 C15 125.9(3) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.2(3) . .
C22 C21 C24 130.3(3) . .
N22 C21 C24 123.5(3) . .
C21 C22 C23 107.1(3) . .
C21 C22 H22 126.5 . .
C23 C22 H22 126.5 . .
N21 C23 C22 110.2(3) . .
N21 C23 C25 121.4(3) . .
C22 C23 C25 128.3(3) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
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 . .
N32 C31 C32 106.2(3) . .
N32 C31 C34 123.4(3) . .
C32 C31 C34 130.2(3) . .
C31 C32 C33 107.2(3) . .
C31 C32 H32 126.4 . .
C33 C32 H32 126.4 . .
N31 C33 C32 110.1(3) . .
N31 C33 C35 124.0(3) . .
C32 C33 C35 125.9(3) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.3(3) . .
N42 C41 C44 122.7(3) . .
C42 C41 C44 131.0(3) . .
C41 C42 C43 106.8(3) . .
C41 C42 H42 126.6 . .
C43 C42 H42 126.6 . .
N41 C43 C42 110.3(3) . .
N41 C43 C45 121.6(3) . .
C42 C43 C45 127.9(3) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.3(2) . .
C13 N11 Co1 131.5(2) . .
N12 N11 Co1 122.45(18) . .
C11 N12 N11 111.6(3) . .
C11 N12 C1 127.2(3) . .
N11 N12 C1 121.0(2) . .
C23 N21 N22 105.4(2) . .
C23 N21 Co1 131.4(2) . .
N22 N21 Co1 123.12(18) . .
C21 N22 N21 111.0(3) . .
C21 N22 C1 127.9(3) . .
N21 N22 C1 120.7(2) . .
C33 N31 N32 104.5(2) . .
C33 N31 Co1 131.6(2) . 2_666
N32 N31 Co1 121.69(18) . 2_666
C31 N32 N31 111.9(3) . .
C31 N32 C2 127.2(3) . .
N31 N32 C2 120.8(2) . .
C43 N41 N42 105.2(2) . .
C43 N41 Co1 132.0(2) . 2_666
N42 N41 Co1 122.22(18) . 2_666
C41 N42 N41 111.3(3) . .
C41 N42 C2 128.4(3) . .
N41 N42 C2 120.0(2) . .
O12A Cl1A O11A 112.9(13) . .
O12A Cl1A O13A 113.6(14) . .
O11A Cl1A O13A 112.0(13) . .
O12A Cl1A O14A 109.3(13) . .
O11A Cl1A O14A 106.3(13) . .
O13A Cl1A O14A 101.8(12) . .
O12B Cl1B O13B 114.2(14) . .
O12B Cl1B O11B 110.4(13) . .
O13B Cl1B O11B 117.6(13) . .
O12B Cl1B O14B 106.6(12) . .
O13B Cl1B O14B 102.4(12) . .
O11B Cl1B O14B 104.2(13) . .
O21A Cl2A O24A 117.3(9) . .
O21A Cl2A O23A 109.3(8) . .
O24A Cl2A O23A 111.4(8) . .
O21A Cl2A O22A 114.0(8) . .
O24A Cl2A O22A 102.5(8) . .
O23A Cl2A O22A 101.1(8) . .
O21B Cl2B O22B 116.7(14) . .
O21B Cl2B O24B 116.5(14) . .
O22B Cl2B O24B 106.7(13) . .
O21B Cl2B O23B 101.4(13) . .
O22B Cl2B O23B 111.7(14) . .
O24B Cl2B O23B 102.9(13) . .
O22C Cl2C O24C 113.8(11) . .
O22C Cl2C O23C 106.1(10) . .
O24C Cl2C O23C 106.3(10) . .
O22C Cl2C O21C 102.3(10) . .
O24C Cl2C O21C 123.0(11) . .
O23C Cl2C O21C 103.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0673(4) .
Co1 N11 2.107(2) .
Co1 N31 2.116(2) 2_666
Co1 N21 2.117(2) .
Co1 N41 2.133(2) 2_666
O1 Co1 2.0673(4) 2_666
O1 H1A 0.835(13) .
C1 N22 1.446(4) .
C1 N12 1.454(4) .
C1 C3 1.529(4) .
C1 H1 0.9800 .
C2 N32 1.455(4) .
C2 N42 1.462(4) .
C2 C7 1.512(4) .
C2 H2 0.9800 .
C3 C4 1.378(4) .
C3 C8 1.387(4) .
C4 C5 1.382(4) .
C4 H4 0.9300 .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.388(4) .
C6 H6 0.9300 .
C7 C8 1.383(4) .
C8 H8 0.9300 .
C11 N12 1.358(4) .
C11 C12 1.368(5) .
C11 C14 1.490(5) .
C12 C13 1.394(5) .
C12 H12 0.9300 .
C13 N11 1.344(4) .
C13 C15 1.491(5) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.359(5) .
C21 N22 1.361(4) .
C21 C24 1.492(5) .
C22 C23 1.387(4) .
C22 H22 0.9300 .
C23 N21 1.332(4) .
C23 C25 1.487(5) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 N32 1.351(4) .
C31 C32 1.356(5) .
C31 C34 1.486(5) .
C32 C33 1.393(5) .
C32 H32 0.9300 .
C33 N31 1.343(4) .
C33 C35 1.491(5) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.354(4) .
C41 C42 1.356(5) .
C41 C44 1.495(5) .
C42 C43 1.388(5) .
C42 H42 0.9300 .
C43 N41 1.328(4) .
C43 C45 1.494(5) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.370(3) .
N21 N22 1.366(3) .
N31 N32 1.373(3) .
N31 Co1 2.116(2) 2_666
N41 N42 1.362(3) .
N41 Co1 2.133(2) 2_666
Cl1A O12A 1.349(17) .
Cl1A O11A 1.378(17) .
Cl1A O13A 1.392(14) .
Cl1A O14A 1.397(16) .
Cl1B O12B 1.358(16) .
Cl1B O13B 1.365(15) .
Cl1B O11B 1.392(14) .
Cl1B O14B 1.437(17) .
Cl2A O21A 1.380(11) .
Cl2A O24A 1.394(11) .
Cl2A O23A 1.414(11) .
Cl2A O22A 1.427(12) .
Cl2B O21B 1.373(16) .
Cl2B O22B 1.382(16) .
Cl2B O24B 1.401(17) .
Cl2B O23B 1.404(17) .
Cl2C O22C 1.356(13) .
Cl2C O24C 1.357(13) .
Cl2C O23C 1.378(12) .
Cl2C O21C 1.384(13) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A N41 0.835(13) 2.407(10) 2.942(2) 122.6(8)
O1 H1A N21 0.835(13) 2.480(10) 2.998(2) 121.1(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_4
N22 C1 C3 C4 -163.0(3) . .
N12 C1 C3 C4 -35.9(4) . .
N22 C1 C3 C8 19.6(4) . .
N12 C1 C3 C8 146.7(2) . .
C8 C3 C4 C5 -0.8(4) . .
C1 C3 C4 C5 -178.3(3) . .
C3 C4 C5 C6 -0.4(5) . .
C4 C5 C6 C7 1.1(5) . .
C5 C6 C7 C8 -0.4(4) . .
C5 C6 C7 C2 175.5(3) . .
N32 C2 C7 C8 -148.1(3) . .
N42 C2 C7 C8 -22.4(3) . .
N32 C2 C7 C6 36.1(4) . .
N42 C2 C7 C6 161.7(2) . .
C6 C7 C8 C3 -0.8(4) . .
C2 C7 C8 C3 -176.7(2) . .
C4 C3 C8 C7 1.5(4) . .
C1 C3 C8 C7 179.0(2) . .
N12 C11 C12 C13 0.6(4) . .
C14 C11 C12 C13 -179.3(4) . .
C11 C12 C13 N11 0.6(4) . .
C11 C12 C13 C15 -175.8(3) . .
N22 C21 C22 C23 -0.3(4) . .
C24 C21 C22 C23 178.0(4) . .
C21 C22 C23 N21 -1.7(4) . .
C21 C22 C23 C25 173.7(4) . .
N32 C31 C32 C33 -1.1(4) . .
C34 C31 C32 C33 174.9(4) . .
C31 C32 C33 N31 0.4(4) . .
C31 C32 C33 C35 -179.7(3) . .
N42 C41 C42 C43 -0.2(4) . .
C44 C41 C42 C43 177.9(4) . .
C41 C42 C43 N41 1.3(4) . .
C41 C42 C43 C45 -173.9(4) . .
C12 C13 N11 N12 -1.6(4) . .
C15 C13 N11 N12 175.0(3) . .
C12 C13 N11 Co1 -171.6(2) . .
C15 C13 N11 Co1 4.9(5) . .
O1 Co1 N11 C13 -131.4(3) . .
N31 Co1 N11 C13 46.9(3) 2_666 .
N21 Co1 N11 C13 140.7(3) . .
N41 Co1 N11 C13 -39.6(3) 2_666 .
O1 Co1 N11 N12 60.0(2) . .
N31 Co1 N11 N12 -121.7(2) 2_666 .
N21 Co1 N11 N12 -27.9(2) . .
N41 Co1 N11 N12 151.7(2) 2_666 .
C12 C11 N12 N11 -1.6(4) . .
C14 C11 N12 N11 178.3(3) . .
C12 C11 N12 C1 -177.9(3) . .
C14 C11 N12 C1 2.1(5) . .
C13 N11 N12 C11 2.0(3) . .
Co1 N11 N12 C11 173.2(2) . .
C13 N11 N12 C1 178.5(3) . .
Co1 N11 N12 C1 -10.3(4) . .
N22 C1 N12 C11 -124.4(3) . .
C3 C1 N12 C11 108.3(3) . .
N22 C1 N12 N11 59.7(3) . .
C3 C1 N12 N11 -67.6(3) . .
C22 C23 N21 N22 3.0(3) . .
C25 C23 N21 N22 -172.8(3) . .
C22 C23 N21 Co1 -175.6(2) . .
C25 C23 N21 Co1 8.7(5) . .
O1 Co1 N21 C23 78.3(3) . .
N11 Co1 N21 C23 -149.9(3) . .
N31 Co1 N21 C23 -56.8(3) 2_666 .
O1 Co1 N21 N22 -100.0(2) . .
N11 Co1 N21 N22 31.8(2) . .
N31 Co1 N21 N22 124.9(2) 2_666 .
C22 C21 N22 N21 2.2(4) . .
C24 C21 N22 N21 -176.3(3) . .
C22 C21 N22 C1 173.8(3) . .
C24 C21 N22 C1 -4.6(6) . .
C23 N21 N22 C21 -3.2(3) . .
Co1 N21 N22 C21 175.5(2) . .
C23 N21 N22 C1 -175.5(3) . .
Co1 N21 N22 C1 3.1(3) . .
N12 C1 N22 C21 133.9(3) . .
C3 C1 N22 C21 -99.3(3) . .
N12 C1 N22 N21 -55.2(3) . .
C3 C1 N22 N21 71.7(3) . .
C32 C33 N31 N32 0.4(3) . .
C35 C33 N31 N32 -179.4(3) . .
C32 C33 N31 Co1 163.0(2) . 2_666
C35 C33 N31 Co1 -16.8(5) . 2_666
C32 C31 N32 N31 1.4(4) . .
C34 C31 N32 N31 -174.9(3) . .
C32 C31 N32 C2 -175.6(3) . .
C34 C31 N32 C2 8.0(5) . .
C33 N31 N32 C31 -1.2(3) . .
Co1 N31 N32 C31 -165.9(2) 2_666 .
C33 N31 N32 C2 176.1(3) . .
Co1 N31 N32 C2 11.3(3) 2_666 .
N42 C2 N32 C31 113.9(3) . .
C7 C2 N32 C31 -119.0(3) . .
N42 C2 N32 N31 -62.9(3) . .
C7 C2 N32 N31 64.2(3) . .
C42 C43 N41 N42 -1.9(4) . .
C45 C43 N41 N42 173.6(3) . .
C42 C43 N41 Co1 -173.3(2) . 2_666
C45 C43 N41 Co1 2.2(5) . 2_666
C42 C41 N42 N41 -1.0(4) . .
C44 C41 N42 N41 -179.3(4) . .
C42 C41 N42 C2 -174.2(3) . .
C44 C41 N42 C2 7.5(6) . .
C43 N41 N42 C41 1.8(3) . .
Co1 N41 N42 C41 174.3(2) 2_666 .
C43 N41 N42 C2 175.7(3) . .
Co1 N41 N42 C2 -11.8(3) 2_666 .
N32 C2 N42 C41 -124.4(3) . .
C7 C2 N42 C41 108.2(3) . .
N32 C2 N42 N41 62.9(3) . .
C7 C2 N42 N41 -64.5(3) . .
