#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:45:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/55/7235581.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_7235581
loop_
_publ_author_name
'Canaj, Angelos B.'
'Nodaraki, Lydia E.'
'Ślepokura, Katarzyna'
'Siczek, Milosz'
'Tzimopoulos, Demetrios I.'
'Lis, Tadeusz'
'Milios, Constantinos J.'
_publ_section_title
;
 A family of polynuclear cobalt complexes upon employment of an
 indeno-quinoxaline based oxime ligand
;
_journal_issue                   44
_journal_name_full               'RSC Adv.'
_journal_page_first              23068
_journal_paper_doi               10.1039/C4RA01914H
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C82 H76 Co4 N12 O14, C H4 O, H2 O'
_chemical_formula_sum            'C83 H82 Co4 N12 O16'
_chemical_formula_weight         1739.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.86(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.988(6)
_cell_length_b                   19.712(8)
_cell_length_c                   26.760(12)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.8
_cell_volume                     7905(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis CCD (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur with CCD Ruby detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3308
_diffrn_reflns_av_unetI/netI     0.4729
_diffrn_reflns_Laue_measured_fraction_full 0.851
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22089
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.835
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.3290
_refine_ls_R_factor_gt           0.1198
_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)+(0.0030P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.2307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2145
_reflns_number_total             7338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ra01914h2.cif
_cod_data_source_block           at1009a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235581
_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.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.37927(12) 0.07463(8) 0.28372(7) 0.0296(5) Uani 1 1 d . . . . .
Co2 Co 0.52435(12) 0.17231(9) 0.33248(6) 0.0283(5) Uani 1 1 d . . . . .
O11 O 0.5082(5) 0.0700(4) 0.3184(3) 0.026(2) Uani 1 1 d . . . . .
N11 N 0.4373(7) 0.0392(6) 0.2140(4) 0.038(3) Uani 1 1 d . . . . .
N21 N 0.3522(7) -0.1803(5) 0.2651(4) 0.038(3) Uani 1 1 d . . . . .
N31 N 0.3516(6) -0.0373(5) 0.2865(4) 0.025(3) Uani 1 1 d . . . . .
C01 C 0.4205(9) -0.0256(7) 0.2054(5) 0.037(4) Uiso 1 1 d . . . . .
C11 C 0.4476(8) -0.0746(6) 0.1659(4) 0.024(3) Uiso 1 1 d . . . . .
C21 C 0.4886(8) -0.0681(6) 0.1207(5) 0.036(4) Uani 1 1 d . . . . .
H21 H 0.5076 -0.0250 0.1091 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5018(9) -0.1263(7) 0.0922(5) 0.040(4) Uani 1 1 d . . . . .
H31 H 0.5278 -0.1224 0.0602 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4779(9) -0.1897(7) 0.1097(6) 0.043(4) Uani 1 1 d . . . . .
H41 H 0.4906 -0.2290 0.0905 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4355(9) -0.1960(7) 0.1549(6) 0.044(4) Uani 1 1 d . . . . .
H51 H 0.4171 -0.2395 0.1661 0.052 Uiso 1 1 calc R U . . .
C61 C 0.4196(9) -0.1390(7) 0.1843(5) 0.041(4) Uani 1 1 d . . . . .
C71 C 0.3791(8) -0.1330(6) 0.2339(5) 0.024(3) Uani 1 1 d . . . . .
C81 C 0.3201(9) -0.1538(7) 0.3083(5) 0.035(4) Uiso 1 1 d . . . . .
C91 C 0.2884(9) -0.1990(7) 0.3454(5) 0.041(4) Uiso 1 1 d . . . . .
H91 H 0.2916 -0.2465 0.3397 0.049 Uiso 1 1 calc R U . . .
C101 C 0.2542(8) -0.1765(7) 0.3882(5) 0.036(4) Uani 1 1 d . . . . .
H101 H 0.2314 -0.2081 0.4115 0.043 Uiso 1 1 calc R U . . .
C111 C 0.2513(9) -0.1085(7) 0.3990(5) 0.047(4) Uani 1 1 d . . . . .
H111 H 0.2266 -0.0937 0.4296 0.056 Uiso 1 1 calc R U . . .
C121 C 0.2843(8) -0.0610(7) 0.3654(5) 0.039(4) Uiso 1 1 d . . . . .
H121 H 0.2834 -0.0139 0.3731 0.047 Uiso 1 1 calc R U . . .
C131 C 0.3188(8) -0.0839(7) 0.3200(4) 0.027(3) Uani 1 1 d . . . . .
C141 C 0.3789(8) -0.0628(6) 0.2446(5) 0.022(3) Uiso 1 1 d . . . . .
O12 O 0.4055(5) 0.1770(4) 0.2806(3) 0.026(2) Uani 1 1 d . . . . .
N12 N 0.4132(6) 0.2077(5) 0.2346(4) 0.028(3) Uani 1 1 d . . . . .
N22 N 0.4343(7) 0.4243(5) 0.1618(4) 0.036(3) Uani 1 1 d . . . . .
N32 N 0.4569(6) 0.2823(5) 0.1492(4) 0.035(3) Uani 1 1 d . . . . .
C02 C 0.3997(7) 0.2748(7) 0.2345(5) 0.025(3) Uani 1 1 d . . . . .
C12 C 0.3712(8) 0.3259(6) 0.2698(4) 0.023(3) Uani 1 1 d . . . . .
C22 C 0.3385(8) 0.3195(6) 0.3173(5) 0.034(4) Uani 1 1 d . . . . .
H22 H 0.3336 0.2759 0.3321 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3129(8) 0.3764(6) 0.3434(5) 0.035(4) Uani 1 1 d . . . . .
H32 H 0.2928 0.3727 0.3768 0.042 Uiso 1 1 calc R U . . .
C42 C 0.3170(9) 0.4390(7) 0.3201(6) 0.046(4) Uani 1 1 d . . . . .
H42 H 0.2967 0.4779 0.3376 0.055 Uiso 1 1 calc R U . . .
C52 C 0.3499(9) 0.4472(6) 0.2716(5) 0.039(4) Uani 1 1 d . . . . .
H52 H 0.3544 0.4906 0.2565 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3759(8) 0.3880(7) 0.2467(5) 0.033(4) Uani 1 1 d . . . . .
C72 C 0.4112(8) 0.3799(7) 0.1974(5) 0.032(4) Uani 1 1 d . . . . .
C82 C 0.4640(9) 0.3974(7) 0.1187(5) 0.038(4) Uiso 1 1 d . . . . .
C92 C 0.4886(9) 0.4380(7) 0.0787(5) 0.041(4) Uiso 1 1 d . . . . .
H92 H 0.4863 0.4858 0.0830 0.050 Uiso 1 1 calc R U . . .
C102 C 0.5151(10) 0.4141(7) 0.0349(6) 0.063(5) Uani 1 1 d . . . . .
H102 H 0.5277 0.4449 0.0086 0.076 Uiso 1 1 calc R U . . .
C112 C 0.5246(10) 0.3456(8) 0.0271(6) 0.061(5) Uani 1 1 d . . . . .
H112 H 0.5440 0.3288 -0.0042 0.073 Uiso 1 1 calc R U . . .
C122 C 0.5054(9) 0.3020(8) 0.0654(5) 0.049(4) Uani 1 1 d . . . . .
H122 H 0.5129 0.2546 0.0607 0.058 Uiso 1 1 calc R U . . .
C132 C 0.4753(8) 0.3259(6) 0.1106(5) 0.028(3) Uani 1 1 d . . . . .
C142 C 0.4246(9) 0.3102(6) 0.1882(5) 0.028(3) Uiso 1 1 d . . . . .
O1M O 0.2609(5) 0.0921(4) 0.2462(3) 0.033(2) Uani 1 1 d . . . . .
H1M H 0.2668 0.0930 0.2149 0.050 Uiso 1 1 d R U . . .
C1M C 0.2017(10) 0.1488(7) 0.2622(6) 0.079(6) Uani 1 1 d . . . . .
H1M1 H 0.1902 0.1448 0.2980 0.118 Uiso 1 1 calc R U . . .
H1M2 H 0.1451 0.1466 0.2434 0.118 Uiso 1 1 calc R U . . .
H1M3 H 0.2309 0.1923 0.2555 0.118 Uiso 1 1 calc R U . . .
O13 O 0.4287(6) 0.1629(4) 0.3868(3) 0.036(2) Uani 1 1 d . . . . .
O23 O 0.3262(6) 0.0951(4) 0.3524(3) 0.036(2) Uani 1 1 d . . . . .
C13 C 0.3542(9) 0.1314(7) 0.3872(5) 0.032(4) Uiso 1 1 d . . . . .
C23 C 0.2985(10) 0.1414(7) 0.4334(5) 0.040(4) Uani 1 1 d . . . . .
C33 C 0.2232(9) 0.0897(6) 0.4366(5) 0.057(5) Uani 1 1 d . . . . .
H33A H 0.1883 0.0984 0.4666 0.086 Uiso 1 1 calc R U . . .
H33B H 0.2485 0.0439 0.4384 0.086 Uiso 1 1 calc R U . . .
H33C H 0.1845 0.0935 0.4069 0.086 Uiso 1 1 calc R U . . .
C43 C 0.3561(9) 0.1382(7) 0.4815(5) 0.056(5) Uani 1 1 d . . . . .
H43A H 0.3182 0.1452 0.5106 0.084 Uiso 1 1 calc R U . . .
H43B H 0.4018 0.1737 0.4806 0.084 Uiso 1 1 calc R U . . .
H43C H 0.3849 0.0937 0.4839 0.084 Uiso 1 1 calc R U . . .
C53 C 0.2583(9) 0.2120(7) 0.4297(5) 0.066(5) Uani 1 1 d . . . . .
H53A H 0.2210 0.2204 0.4589 0.099 Uiso 1 1 calc R U . . .
H53B H 0.2216 0.2154 0.3992 0.099 Uiso 1 1 calc R U . . .
H53C H 0.3062 0.2458 0.4287 0.099 Uiso 1 1 calc R U . . .
O14 O 0.6307(5) 0.1568(4) 0.3759(3) 0.038(3) Uani 1 1 d . . . . .
O24 O 0.7456(6) 0.0946(5) 0.3511(4) 0.057(3) Uani 1 1 d . . . . .
C14 C 0.6954(9) 0.1170(7) 0.3834(5) 0.034(4) Uani 1 1 d . . . . .
C24 C 0.7155(11) 0.1030(8) 0.4393(5) 0.048(5) Uani 1 1 d . . . . .
C341 C 0.662(3) 0.156(3) 0.4732(17) 0.077(5) Uani 0.320(13) 1 d . . P A 1
H34A H 0.6659 0.2014 0.4585 0.115 Uiso 0.320(13) 1 calc R U P A 1
H34B H 0.6881 0.1566 0.5070 0.115 Uiso 0.320(13) 1 calc R U P A 1
H34C H 0.5992 0.1423 0.4748 0.115 Uiso 0.320(13) 1 calc R U P A 1
C441 C 0.715(4) 0.036(3) 0.446(2) 0.077(5) Uani 0.320(13) 1 d . . P A 1
H44A H 0.7278 0.0259 0.4810 0.115 Uiso 0.320(13) 1 calc R U P A 1
H44B H 0.7612 0.0158 0.4249 0.115 Uiso 0.320(13) 1 calc R U P A 1
H44C H 0.6567 0.0181 0.4361 0.115 Uiso 0.320(13) 1 calc R U P A 1
C541 C 0.816(3) 0.130(3) 0.4524(19) 0.077(5) Uani 0.320(13) 1 d . . P A 1
H54A H 0.8163 0.1798 0.4536 0.115 Uiso 0.320(13) 1 calc R U P A 1
H54B H 0.8572 0.1148 0.4265 0.115 Uiso 0.320(13) 1 calc R U P A 1
H54C H 0.8359 0.1120 0.4848 0.115 Uiso 0.320(13) 1 calc R U P A 1
C342 C 0.6306(15) 0.0856(14) 0.4662(8) 0.077(5) Uani 0.680(13) 1 d . . P A 2
H34D H 0.6038 0.0449 0.4513 0.115 Uiso 0.680(13) 1 calc R U P A 2
H34E H 0.5886 0.1235 0.4633 0.115 Uiso 0.680(13) 1 calc R U P A 2
H34F H 0.6444 0.0770 0.5016 0.115 Uiso 0.680(13) 1 calc R U P A 2
C442 C 0.7812(17) 0.0398(13) 0.4435(9) 0.077(5) Uani 0.680(13) 1 d . . P A 2
H44D H 0.8379 0.0509 0.4277 0.115 Uiso 0.680(13) 1 calc R U P A 2
H44E H 0.7541 0.0005 0.4267 0.115 Uiso 0.680(13) 1 calc R U P A 2
H44F H 0.7922 0.0290 0.4788 0.115 Uiso 0.680(13) 1 calc R U P A 2
C542 C 0.7589(17) 0.1609(13) 0.4637(8) 0.077(5) Uani 0.680(13) 1 d . . P A 2
H54D H 0.8142 0.1718 0.4464 0.115 Uiso 0.680(13) 1 calc R U P A 2
H54E H 0.7728 0.1495 0.4986 0.115 Uiso 0.680(13) 1 calc R U P A 2
H54F H 0.7189 0.2002 0.4625 0.115 Uiso 0.680(13) 1 calc R U P A 2
O2M O 0.0163(13) 0.1070(11) 0.1728(10) 0.096(10) Uani 0.5 1 d D . P B 1
H2M H -0.0300 0.0835 0.1689 0.144 Uiso 0.5 1 calc R U P B 1
C2M C 0.0532(19) 0.1218(13) 0.1254(9) 0.055(9) Uiso 0.5 1 d D . P B 1
H2M1 H 0.0375 0.1682 0.1157 0.083 Uiso 0.5 1 calc R U P B 1
H2M2 H 0.0291 0.0900 0.1005 0.083 Uiso 0.5 1 calc R U P B 1
H2M3 H 0.1182 0.1172 0.1274 0.083 Uiso 0.5 1 calc R U P B 1
O1W O -0.051(3) 0.0781(18) 0.1522(14) 0.076(12) Uiso 0.3 1 d . . P C 2
O2W O -0.024(4) 0.070(2) 0.1980(19) 0.058(16) Uiso 0.2 1 d . . P D 3
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'
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
O23 Co1 O1M 93.5(3) . .
O23 Co1 O12 85.4(3) . .
O1M Co1 O12 88.8(3) . .
O23 Co1 O11 88.8(3) . .
O1M Co1 O11 171.8(3) . .
O12 Co1 O11 83.5(3) . .
O23 Co1 N11 172.5(4) . .
O1M Co1 N11 89.3(4) . .
O12 Co1 N11 101.6(4) . .
O11 Co1 N11 89.3(3) . .
O23 Co1 N31 95.1(3) . .
O1M Co1 N31 91.3(3) . .
O12 Co1 N31 179.4(4) . .
O11 Co1 N31 96.4(3) . .
N11 Co1 N31 77.9(4) . .
O14 Co2 O13 97.7(4) . .
O14 Co2 O11 92.7(3) . .
O13 Co2 O11 87.7(3) . .
O14 Co2 N12 100.5(4) . 2_655
O13 Co2 N12 158.5(4) . 2_655
O11 Co2 N12 102.5(4) . 2_655
O14 Co2 N32 85.6(4) . 2_655
O13 Co2 N32 91.1(3) . 2_655
O11 Co2 N32 177.8(4) . 2_655
N12 Co2 N32 79.3(4) 2_655 2_655
O14 Co2 O12 173.2(3) . .
O13 Co2 O12 83.4(3) . .
O11 Co2 O12 80.7(3) . .
N12 Co2 O12 79.8(3) 2_655 .
N32 Co2 O12 101.1(3) 2_655 .
N11 O11 Co2 119.3(7) 2_655 .
N11 O11 Co1 107.1(6) 2_655 .
Co2 O11 Co1 98.1(3) . .
C01 N11 O11 116.2(11) . 2_655
C01 N11 Co1 112.3(9) . .
O11 N11 Co1 131.2(8) 2_655 .
C71 N21 C81 112.3(11) . .
C141 N31 C131 114.9(11) . .
C141 N31 Co1 107.0(8) . .
C131 N31 Co1 138.0(9) . .
N11 C01 C141 117.0(12) . .
N11 C01 C11 134.0(13) . .
C141 C01 C11 108.2(12) . .
C21 C11 C61 121.7(12) . .
C21 C11 C01 134.0(12) . .
C61 C11 C01 104.3(11) . .
C11 C21 C31 118.4(12) . .
C11 C21 H21 120.8 . .
C31 C21 H21 120.8 . .
C41 C31 C21 121.3(13) . .
C41 C31 H31 119.3 . .
C21 C31 H31 119.3 . .
C31 C41 C51 120.1(13) . .
C31 C41 H41 119.9 . .
C51 C41 H41 119.9 . .
C41 C51 C61 120.5(12) . .
C41 C51 H51 119.7 . .
C61 C51 H51 119.7 . .
C51 C61 C11 118.0(12) . .
C51 C61 C71 130.5(13) . .
C11 C61 C71 111.5(12) . .
N21 C71 C141 124.2(12) . .
N21 C71 C61 130.4(12) . .
C141 C71 C61 105.2(11) . .
N21 C81 C131 124.6(12) . .
N21 C81 C91 118.5(13) . .
C131 C81 C91 116.9(13) . .
C101 C91 C81 121.7(13) . .
C101 C91 H91 119.1 . .
C81 C91 H91 119.1 . .
C91 C101 C111 121.2(13) . .
C91 C101 H101 119.4 . .
C111 C101 H101 119.4 . .
C101 C111 C121 120.5(14) . .
C101 C111 H111 119.7 . .
C121 C111 H111 119.7 . .
C111 C121 C131 118.7(13) . .
C111 C121 H121 120.6 . .
C131 C121 H121 120.6 . .
N31 C131 C121 119.2(12) . .
N31 C131 C81 120.0(12) . .
C121 C131 C81 120.8(12) . .
N31 C141 C71 123.7(11) . .
N31 C141 C01 125.3(12) . .
C71 C141 C01 110.7(12) . .
N12 O12 Co1 119.0(7) . .
N12 O12 Co2 119.6(6) . .
Co1 O12 Co2 94.9(3) . .
C02 N12 O12 114.9(10) . .
C02 N12 Co2 112.8(8) . 2_655
O12 N12 Co2 130.2(8) . 2_655
C72 N22 C82 116.1(12) . .
C142 N32 C132 115.2(12) . .
C142 N32 Co2 106.6(9) . 2_655
C132 N32 Co2 138.0(9) . 2_655
N12 C02 C12 137.0(12) . .
N12 C02 C142 115.4(11) . .
C12 C02 C142 107.5(11) . .
C22 C12 C62 121.2(12) . .
C22 C12 C02 130.7(12) . .
C62 C12 C02 108.0(11) . .
C12 C22 C32 120.0(12) . .
C12 C22 H22 120.0 . .
C32 C22 H22 120.0 . .
C22 C32 C42 118.9(13) . .
C22 C32 H32 120.6 . .
C42 C32 H32 120.6 . .
C32 C42 C52 122.4(13) . .
C32 C42 H42 118.8 . .
C52 C42 H42 118.8 . .
C62 C52 C42 116.7(12) . .
C62 C52 H52 121.7 . .
C42 C52 H52 121.7 . .
C12 C62 C52 120.7(13) . .
C12 C62 C72 109.6(11) . .
C52 C62 C72 129.7(14) . .
N22 C72 C142 118.2(13) . .
N22 C72 C62 132.8(13) . .
C142 C72 C62 109.0(12) . .
N22 C82 C92 121.6(13) . .
N22 C82 C132 123.7(13) . .
C92 C82 C132 114.6(13) . .
C102 C92 C82 124.1(14) . .
C102 C92 H92 118.0 . .
C82 C92 H92 118.0 . .
C92 C102 C112 121.0(14) . .
C92 C102 H102 119.5 . .
C112 C102 H102 119.5 . .
C122 C112 C102 118.6(14) . .
C122 C112 H112 120.7 . .
C102 C112 H112 120.7 . .
C112 C122 C132 121.1(14) . .
C112 C122 H122 119.4 . .
C132 C122 H122 119.4 . .
N32 C132 C122 121.2(13) . .
N32 C132 C82 118.3(12) . .
C122 C132 C82 120.5(12) . .
N32 C142 C72 128.2(13) . .
N32 C142 C02 125.8(13) . .
C72 C142 C02 105.9(12) . .
C1M O1M Co1 119.9(7) . .
C1M O1M H1M 109.9 . .
Co1 O1M H1M 112.8 . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C13 O13 Co2 131.8(9) . .
C13 O23 Co1 130.8(9) . .
O23 C13 O13 123.9(13) . .
O23 C13 C23 120.1(12) . .
O13 C13 C23 115.9(13) . .
C13 C23 C53 106.9(11) . .
C13 C23 C33 112.1(11) . .
C53 C23 C33 108.9(13) . .
C13 C23 C43 111.5(12) . .
C53 C23 C43 108.0(11) . .
C33 C23 C43 109.4(12) . .
C23 C33 H33A 109.5 . .
C23 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C23 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C23 C43 H43A 109.5 . .
C23 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C23 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C23 C53 H53A 109.5 . .
C23 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C23 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C14 O14 Co2 143.1(9) . .
O24 C14 O14 125.8(14) . .
O24 C14 C24 120.1(13) . .
O14 C14 C24 113.8(12) . .
C542 C24 C342 109.6(16) . .
C441 C24 C14 108(3) . .
C542 C24 C14 111.8(15) . .
C342 C24 C14 110.4(14) . .
C542 C24 C442 107.9(17) . .
C342 C24 C442 108.2(17) . .
C14 C24 C442 108.7(13) . .
C441 C24 C341 125(3) . .
C14 C24 C341 110(2) . .
C441 C24 C541 107(3) . .
C14 C24 C541 108(2) . .
C341 C24 C541 98(3) . .
C24 C341 H34A 109.5 . .
C24 C341 H34B 109.5 . .
H34A C341 H34B 109.5 . .
C24 C341 H34C 109.5 . .
H34A C341 H34C 109.5 . .
H34B C341 H34C 109.5 . .
C24 C441 H44A 109.5 . .
C24 C441 H44B 109.5 . .
H44A C441 H44B 109.5 . .
C24 C441 H44C 109.5 . .
H44A C441 H44C 109.5 . .
H44B C441 H44C 109.5 . .
C24 C541 H54A 109.5 . .
C24 C541 H54B 109.5 . .
H54A C541 H54B 109.5 . .
C24 C541 H54C 109.5 . .
H54A C541 H54C 109.5 . .
H54B C541 H54C 109.5 . .
C24 C342 H34D 109.5 . .
C24 C342 H34E 109.5 . .
H34D C342 H34E 109.5 . .
C24 C342 H34F 109.5 . .
H34D C342 H34F 109.5 . .
H34E C342 H34F 109.5 . .
C24 C442 H44D 109.5 . .
C24 C442 H44E 109.5 . .
H44D C442 H44E 109.5 . .
C24 C442 H44F 109.5 . .
H44D C442 H44F 109.5 . .
H44E C442 H44F 109.5 . .
C24 C542 H54D 109.5 . .
C24 C542 H54E 109.5 . .
H54D C542 H54E 109.5 . .
C24 C542 H54F 109.5 . .
H54D C542 H54F 109.5 . .
H54E C542 H54F 109.5 . .
C2M O2M H2M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O23 2.053(8) .
Co1 O1M 2.055(8) .
Co1 O12 2.058(7) .
Co1 O11 2.133(8) .
Co1 N11 2.185(10) .
Co1 N31 2.246(9) .
Co2 O14 1.983(8) .
Co2 O13 2.065(8) .
Co2 O11 2.064(7) .
Co2 N12 2.153(10) 2_655
Co2 N32 2.240(10) 2_655
Co2 O12 2.244(8) .
O11 N11 1.345(11) 2_655
N11 C01 1.321(14) .
N11 O11 1.345(11) 2_655
N21 C71 1.319(14) .
N21 C81 1.363(14) .
N31 C141 1.300(13) .
N31 C131 1.379(13) .
C01 C141 1.430(15) .
C01 C11 1.493(16) .
C11 C21 1.371(14) .
C11 C61 1.428(15) .
C21 C31 1.394(15) .
C21 H21 0.9500 .
C31 C41 1.383(15) .
C31 H31 0.9500 .
C41 C51 1.381(16) .
C41 H41 0.9500 .
C51 C61 1.393(16) .
C51 H51 0.9500 .
C61 C71 1.473(16) .
C71 C141 1.413(14) .
C81 C131 1.412(15) .
C81 C91 1.422(15) .
C91 C101 1.337(15) .
C91 H91 0.9500 .
C101 C111 1.371(15) .
C101 H101 0.9500 .
C111 C121 1.395(15) .
C111 H111 0.9500 .
C121 C131 1.402(15) .
C121 H121 0.9500 .
O12 N12 1.379(11) .
N12 C02 1.338(13) .
N12 Co2 2.153(10) 2_655
N22 C72 1.343(14) .
N22 C82 1.352(15) .
N32 C142 1.280(14) .
N32 C132 1.373(13) .
N32 Co2 2.240(10) 2_655
C02 C12 1.448(15) .
C02 C142 1.476(16) .
C12 C22 1.375(15) .
C12 C62 1.374(15) .
C22 C32 1.378(14) .
C22 H22 0.9500 .
C32 C42 1.385(16) .
C32 H32 0.9500 .
C42 C52 1.404(17) .
C42 H42 0.9500 .
C52 C62 1.402(15) .
C52 H52 0.9500 .
C62 C72 1.437(16) .
C72 C142 1.410(16) .
C82 C92 1.391(16) .
C82 C132 1.437(15) .
C92 C102 1.331(16) .
C92 H92 0.9500 .
C102 C112 1.375(16) .
C102 H102 0.9500 .
C112 C122 1.371(16) .
C112 H112 0.9500 .
C122 C132 1.380(15) .
C122 H122 0.9500 .
O1M C1M 1.494(14) .
O1M H1M 0.8420 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O13 C13 1.277(14) .
O23 C13 1.244(14) .
C13 C23 1.515(17) .
C23 C53 1.519(16) .
C23 C33 1.523(16) .
C23 C43 1.540(18) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O14 C14 1.260(13) .
O24 C14 1.237(13) .
C14 C24 1.545(17) .
C24 C441 1.32(5) .
C24 C542 1.46(2) .
C24 C342 1.51(2) .
C24 C442 1.59(3) .
C24 C341 1.61(5) .
C24 C541 1.64(5) .
C341 H34A 0.9800 .
C341 H34B 0.9800 .
C341 H34C 0.9800 .
C441 H44A 0.9800 .
C441 H44B 0.9800 .
C441 H44C 0.9800 .
C541 H54A 0.9800 .
C541 H54B 0.9800 .
C541 H54C 0.9800 .
C342 H34D 0.9800 .
C342 H34E 0.9800 .
C342 H34F 0.9800 .
C442 H44D 0.9800 .
C442 H44E 0.9800 .
C442 H44F 0.9800 .
C542 H54D 0.9800 .
C542 H54E 0.9800 .
C542 H54F 0.9800 .
O2M C2M 1.419(17) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
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
_geom_hbond_site_symmetry_A
C121 H121 O23 0.95 2.31 3.159(15) 148.2 .
C122 H122 O13 0.95 2.44 3.176(16) 134.0 2_655
O1M H1M O24 0.84 1.77 2.604(13) 168.0 2_655
C2M H2M3 O24 0.98 2.16 3.12(3) 165.8 2_655
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
O11 N11 C01 C141 167.1(11) 2_655 .
Co1 N11 C01 C141 -7.7(15) . .
O11 N11 C01 C11 -2(2) 2_655 .
Co1 N11 C01 C11 -176.3(13) . .
N11 C01 C11 C21 -11(3) . .
C141 C01 C11 C21 179.5(14) . .
N11 C01 C11 C61 169.5(15) . .
C141 C01 C11 C61 0.2(15) . .
C61 C11 C21 C31 0.8(19) . .
C01 C11 C21 C31 -178.4(13) . .
C11 C21 C31 C41 -3(2) . .
C21 C31 C41 C51 4(2) . .
C31 C41 C51 C61 -2(2) . .
C41 C51 C61 C11 1(2) . .
C41 C51 C61 C71 -177.7(14) . .
C21 C11 C61 C51 0(2) . .
C01 C11 C61 C51 179.6(12) . .
C21 C11 C61 C71 178.8(12) . .
C01 C11 C61 C71 -1.8(15) . .
C81 N21 C71 C141 2.7(18) . .
C81 N21 C71 C61 178.4(13) . .
C51 C61 C71 N21 5(3) . .
C11 C61 C71 N21 -173.6(12) . .
C51 C61 C71 C141 -178.9(15) . .
C11 C61 C71 C141 2.7(14) . .
C71 N21 C81 C131 -2.5(19) . .
C71 N21 C81 C91 179.8(12) . .
N21 C81 C91 C101 -178.4(13) . .
C131 C81 C91 C101 4(2) . .
C81 C91 C101 C111 -3(2) . .
C91 C101 C111 C121 0(2) . .
C101 C111 C121 C131 1(2) . .
C141 N31 C131 C121 -177.4(11) . .
Co1 N31 C131 C121 6.5(19) . .
C141 N31 C131 C81 2.5(17) . .
Co1 N31 C131 C81 -173.7(9) . .
C111 C121 C131 N31 180.0(11) . .
C111 C121 C131 C81 0(2) . .
N21 C81 C131 N31 0(2) . .
C91 C81 C131 N31 177.7(12) . .
N21 C81 C131 C121 179.8(13) . .
C91 C81 C131 C121 -2.5(19) . .
C131 N31 C141 C71 -2.4(18) . .
Co1 N31 C141 C71 174.9(9) . .
C131 N31 C141 C01 -175.9(12) . .
Co1 N31 C141 C01 1.4(16) . .
N21 C71 C141 N31 0(2) . .
C61 C71 C141 N31 -176.9(12) . .
N21 C71 C141 C01 174.0(12) . .
C61 C71 C141 C01 -2.5(14) . .
N11 C01 C141 N31 4(2) . .
C11 C01 C141 N31 175.8(12) . .
N11 C01 C141 C71 -169.8(11) . .
C11 C01 C141 C71 1.6(15) . .
Co1 O12 N12 C02 158.2(7) . .
Co2 O12 N12 C02 -86.6(10) . .
Co1 O12 N12 Co2 -39.9(11) . 2_655
Co2 O12 N12 Co2 75.4(10) . 2_655
O12 N12 C02 C12 -6(2) . .
Co2 N12 C02 C12 -171.5(13) 2_655 .
O12 N12 C02 C142 168.6(9) . .
Co2 N12 C02 C142 3.5(13) 2_655 .
N12 C02 C12 C22 -7(3) . .
C142 C02 C12 C22 177.4(13) . .
N12 C02 C12 C62 176.7(13) . .
C142 C02 C12 C62 1.4(14) . .
C62 C12 C22 C32 -2.4(19) . .
C02 C12 C22 C32 -178.0(12) . .
C12 C22 C32 C42 2.8(19) . .
C22 C32 C42 C52 -3(2) . .
C32 C42 C52 C62 2(2) . .
C22 C12 C62 C52 1.9(19) . .
C02 C12 C62 C52 178.4(11) . .
C22 C12 C62 C72 -179.3(12) . .
C02 C12 C62 C72 -2.8(14) . .
C42 C52 C62 C12 -1.8(19) . .
C42 C52 C62 C72 179.7(13) . .
C82 N22 C72 C142 3.6(18) . .
C82 N22 C72 C62 -178.6(14) . .
C12 C62 C72 N22 -174.8(13) . .
C52 C62 C72 N22 4(2) . .
C12 C62 C72 C142 3.2(15) . .
C52 C62 C72 C142 -178.1(13) . .
C72 N22 C82 C92 179.0(12) . .
C72 N22 C82 C132 -2.9(19) . .
N22 C82 C92 C102 -177.4(14) . .
C132 C82 C92 C102 4(2) . .
C82 C92 C102 C112 -4(3) . .
C92 C102 C112 C122 0(2) . .
C102 C112 C122 C132 1(2) . .
C142 N32 C132 C122 -176.2(13) . .
Co2 N32 C132 C122 10(2) 2_655 .
C142 N32 C132 C82 4.8(17) . .
Co2 N32 C132 C82 -169.5(9) 2_655 .
C112 C122 C132 N32 -179.4(13) . .
C112 C122 C132 C82 0(2) . .
N22 C82 C132 N32 -1(2) . .
C92 C82 C132 N32 176.8(12) . .
N22 C82 C132 C122 179.5(13) . .
C92 C82 C132 C122 -2.3(19) . .
C132 N32 C142 C72 -4(2) . .
Co2 N32 C142 C72 171.7(11) 2_655 .
C132 N32 C142 C02 -179.7(12) . .
Co2 N32 C142 C02 -3.7(16) 2_655 .
N22 C72 C142 N32 0(2) . .
C62 C72 C142 N32 -178.3(13) . .
N22 C72 C142 C02 176.1(11) . .
C62 C72 C142 C02 -2.3(14) . .
N12 C02 C142 N32 0(2) . .
C12 C02 C142 N32 176.8(12) . .
N12 C02 C142 C72 -175.9(10) . .
C12 C02 C142 C72 0.6(14) . .
Co1 O23 C13 O13 -3(2) . .
Co1 O23 C13 C23 176.1(8) . .
Co2 O13 C13 O23 4(2) . .
Co2 O13 C13 C23 -175.2(8) . .
O23 C13 C23 C53 -104.2(14) . .
O13 C13 C23 C53 74.6(16) . .
O23 C13 C23 C33 15.0(19) . .
O13 C13 C23 C33 -166.2(12) . .
O23 C13 C23 C43 138.0(13) . .
O13 C13 C23 C43 -43.1(16) . .
Co2 O14 C14 O24 47(2) . .
Co2 O14 C14 C24 -139.0(13) . .
O24 C14 C24 C441 -60(3) . .
O14 C14 C24 C441 126(3) . .
O24 C14 C24 C542 99.6(19) . .
O14 C14 C24 C542 -74(2) . .
O24 C14 C24 C342 -138.1(18) . .
O14 C14 C24 C342 47.9(19) . .
O24 C14 C24 C442 -19(2) . .
O14 C14 C24 C442 166.5(15) . .
O24 C14 C24 C341 161(3) . .
O14 C14 C24 C341 -13(3) . .
O24 C14 C24 C541 56(3) . .
O14 C14 C24 C541 -118(2) . .
