#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:03:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178800 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/54/4105489.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_4105489
loop_
_publ_author_name
'Martin L. Kirk'
'David A. Shultz'
'Robert D. Schmidt'
'Diana Habel-Rodriguez'
'Hyoyoung Lee'
'Junghyun Lee'
_publ_section_title
;
 Ferromagnetic Nanoscale Electron Correlation Promoted by Organic
 Spin-Dependent Delocalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18304
_journal_page_last               18313
_journal_paper_doi               10.1021/ja904648r
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C50 H68 Co N6 O8'
_chemical_formula_weight         940.03
_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                93.453(16)
_cell_angle_beta                 104.094(16)
_cell_angle_gamma                113.797(13)
_cell_formula_units_Z            2
_cell_length_a                   12.674(3)
_cell_length_b                   13.515(3)
_cell_length_c                   16.916(4)
_cell_measurement_reflns_used    548
_cell_measurement_temperature    110
_cell_measurement_theta_max      45.34
_cell_measurement_theta_min      2.74
_cell_volume                     2530.0(11)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.3391
_diffrn_reflns_av_sigmaI/netI    0.4871
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14754
_diffrn_reflns_theta_full        69.43
_diffrn_reflns_theta_max         69.43
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       prism
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.665
_refine_ls_R_factor_all          0.2870
_refine_ls_R_factor_gt           0.0829
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.2306
_reflns_number_gt                1659
_reflns_number_total             8353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904648r_si_001.cif
_cod_data_source_block           x09059
_cod_original_cell_volume        2530.1(9)
_cod_database_code               4105489
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
Co1A Co 0.0000 0.0000 0.0000 0.0465(7) Uani 1 2 d S
O1A O -0.1696(5) -0.0607(5) -0.0273(3) 0.0425(16) Uani 1 1 d .
O2A O -0.0163(5) -0.1393(5) -0.0432(3) 0.0495(18) Uani 1 1 d .
O3A O -0.5071(6) -0.5860(5) -0.0982(5) 0.082(2) Uani 1 1 d .
O4A O -0.5862(7) -0.2906(7) -0.1694(5) 0.104(3) Uani 1 1 d .
N1A N -0.5623(7) -0.5252(7) -0.1252(5) 0.061(3) Uani 1 1 d .
N2A N -0.5978(8) -0.3884(7) -0.1548(5) 0.059(3) Uani 1 1 d .
N3A N 0.0053(8) -0.0437(7) 0.1082(5) 0.053(2) Uani 1 1 d .
C1A C -0.2178(11) -0.1662(9) -0.0574(6) 0.053(3) Uani 1 1 d .
C2A C -0.3417(9) -0.2377(8) -0.0784(5) 0.047(3) Uani 1 1 d .
H2A H -0.3982 -0.2112 -0.0711 0.057 Uiso 1 1 calc R
C3A C -0.3788(9) -0.3456(8) -0.1095(6) 0.047(3) Uani 1 1 d .
C4A C -0.2969(9) -0.3914(8) -0.1197(5) 0.047(3) Uani 1 1 d .
H4A H -0.3274 -0.4679 -0.1391 0.057 Uiso 1 1 calc R
C5A C -0.1746(9) -0.3252(8) -0.1016(6) 0.046(3) Uani 1 1 d .
C6A C -0.1352(9) -0.2122(8) -0.0666(5) 0.047(3) Uani 1 1 d .
C7A C -0.5049(9) -0.4166(7) -0.1285(6) 0.049(3) Uani 1 1 d .
C8A C -0.6991(8) -0.5768(9) -0.1615(7) 0.055(3) Uani 1 1 d .
C9A C -0.7194(9) -0.4724(9) -0.1586(7) 0.064(3) Uani 1 1 d .
C10A C -0.7287(8) -0.6392(8) -0.2478(6) 0.070(3) Uani 1 1 d .
H10A H -0.6921 -0.5876 -0.2822 0.105 Uiso 1 1 calc R
H10B H -0.8164 -0.6758 -0.2726 0.105 Uiso 1 1 calc R
H10C H -0.6966 -0.6942 -0.2440 0.105 Uiso 1 1 calc R
C11A C -0.7566(9) -0.6578(8) -0.1094(6) 0.072(3) Uani 1 1 d .
H11A H -0.7377 -0.6187 -0.0534 0.108 Uiso 1 1 calc R
H11B H -0.7250 -0.7132 -0.1064 0.108 Uiso 1 1 calc R
H11C H -0.8443 -0.6939 -0.1345 0.108 Uiso 1 1 calc R
C12A C -0.8149(9) -0.4701(9) -0.2315(7) 0.088(4) Uani 1 1 d .
H12A H -0.8204 -0.4001 -0.2232 0.131 Uiso 1 1 calc R
H12B H -0.8930 -0.5309 -0.2358 0.131 Uiso 1 1 calc R
H12C H -0.7932 -0.4778 -0.2825 0.131 Uiso 1 1 calc R
C13A C -0.7396(9) -0.4353(8) -0.0760(7) 0.081(4) Uani 1 1 d .
H13A H -0.7506 -0.3677 -0.0791 0.122 Uiso 1 1 calc R
H13B H -0.6691 -0.4216 -0.0293 0.122 Uiso 1 1 calc R
H13C H -0.8115 -0.4933 -0.0680 0.122 Uiso 1 1 calc R
C14A C -0.0846(9) -0.3702(8) -0.1112(6) 0.050(3) Uani 1 1 d .
C15A C -0.0180(8) -0.3102(8) -0.1725(6) 0.061(3) Uani 1 1 d .
H15A H 0.0393 -0.3391 -0.1797 0.092 Uiso 1 1 calc R
H15B H 0.0257 -0.2313 -0.1502 0.092 Uiso 1 1 calc R
H15C H -0.0769 -0.3225 -0.2261 0.092 Uiso 1 1 calc R
C16A C -0.1477(8) -0.4939(7) -0.1484(6) 0.059(3) Uani 1 1 d .
H16A H -0.0873 -0.5192 -0.1546 0.089 Uiso 1 1 calc R
H16B H -0.2051 -0.5062 -0.2028 0.089 Uiso 1 1 calc R
H16C H -0.1909 -0.5350 -0.1115 0.089 Uiso 1 1 calc R
C17A C 0.0055(8) -0.3567(7) -0.0267(5) 0.060(3) Uani 1 1 d .
H17A H 0.0622 -0.3857 -0.0347 0.090 Uiso 1 1 calc R
H17B H -0.0387 -0.3971 0.0100 0.090 Uiso 1 1 calc R
H17C H 0.0500 -0.2786 -0.0017 0.090 Uiso 1 1 calc R
C18A C 0.0772(9) -0.0929(8) 0.1404(7) 0.054(3) Uani 1 1 d .
H18A H 0.1238 -0.1078 0.1092 0.065 Uiso 1 1 calc R
C19A C 0.0829(10) -0.1212(8) 0.2176(7) 0.060(3) Uani 1 1 d .
H19A H 0.1328 -0.1563 0.2385 0.073 Uiso 1 1 calc R
C20A C 0.0178(10) -0.0998(8) 0.2652(7) 0.067(3) Uani 1 1 d .
H20A H 0.0234 -0.1184 0.3188 0.080 Uiso 1 1 calc R
C21A C -0.0587(9) -0.0485(8) 0.2316(7) 0.062(3) Uani 1 1 d .
H21A H -0.1072 -0.0331 0.2609 0.075 Uiso 1 1 calc R
C22A C -0.0570(9) -0.0228(7) 0.1531(7) 0.054(3) Uani 1 1 d .
H22A H -0.1052 0.0130 0.1300 0.064 Uiso 1 1 calc R
Co1B Co 0.5000 0.5000 0.5000 0.0498(7) Uani 1 2 d S
O1B O 0.4378(6) 0.4130(5) 0.5756(4) 0.0547(19) Uani 1 1 d .
O2B O 0.6321(5) 0.4626(5) 0.5267(4) 0.0491(18) Uani 1 1 d .
O3B O 0.7400(8) 0.2103(6) 0.8294(4) 0.082(3) Uani 1 1 d .
O4B O 0.3290(7) 0.1050(6) 0.7181(5) 0.084(2) Uani 1 1 d .
N1B N 0.6238(9) 0.1624(7) 0.8130(6) 0.067(3) Uani 1 1 d .
N2B N 0.4369(9) 0.1164(7) 0.7630(5) 0.060(3) Uani 1 1 d .
N3B N 0.4124(8) 0.3729(6) 0.4111(5) 0.052(2) Uani 1 1 d .
C1B C 0.5150(11) 0.3667(8) 0.6063(7) 0.064(3) Uani 1 1 d .
C2B C 0.4876(9) 0.2973(8) 0.6658(6) 0.057(3) Uani 1 1 d .
H2B H 0.4181 0.2815 0.6839 0.069 Uiso 1 1 calc R
C3B C 0.5715(10) 0.2535(8) 0.6962(6) 0.056(3) Uani 1 1 d .
C4B C 0.6740(9) 0.2797(8) 0.6686(6) 0.056(3) Uani 1 1 d .
H4B H 0.7271 0.2480 0.6904 0.068 Uiso 1 1 calc R
C5B C 0.7033(9) 0.3484(8) 0.6118(6) 0.050(3) Uani 1 1 d .
C6B C 0.6176(11) 0.3939(8) 0.5809(6) 0.059(3) Uani 1 1 d .
C7B C 0.5461(10) 0.1822(8) 0.7560(6) 0.056(3) Uani 1 1 d .
C8B C 0.5687(9) 0.0715(8) 0.8569(6) 0.055(3) Uani 1 1 d .
C9B C 0.4393(10) 0.0649(9) 0.8388(6) 0.061(3) Uani 1 1 d .
C10B C 0.6402(10) 0.0998(9) 0.9502(6) 0.089(4) Uani 1 1 d .
H10D H 0.7194 0.1006 0.9564 0.134 Uiso 1 1 calc R
H10E H 0.5955 0.0445 0.9793 0.134 Uiso 1 1 calc R
H10F H 0.6507 0.1724 0.9739 0.134 Uiso 1 1 calc R
C11B C 0.5752(9) -0.0306(8) 0.8173(6) 0.078(4) Uani 1 1 d .
H11D H 0.6594 -0.0197 0.8321 0.117 Uiso 1 1 calc R
H11E H 0.5431 -0.0419 0.7570 0.117 Uiso 1 1 calc R
H11F H 0.5274 -0.0952 0.8378 0.117 Uiso 1 1 calc R
C12B C 0.4269(10) 0.1387(8) 0.9049(6) 0.085(4) Uani 1 1 d .
H12D H 0.4921 0.2130 0.9151 0.128 Uiso 1 1 calc R
H12E H 0.4320 0.1088 0.9563 0.128 Uiso 1 1 calc R
H12F H 0.3489 0.1414 0.8855 0.128 Uiso 1 1 calc R
C13B C 0.3401(8) -0.0529(8) 0.8195(6) 0.068(3) Uani 1 1 d .
H13D H 0.3525 -0.0972 0.7778 0.101 Uiso 1 1 calc R
H13E H 0.2612 -0.0524 0.7982 0.101 Uiso 1 1 calc R
H13F H 0.3430 -0.0846 0.8702 0.101 Uiso 1 1 calc R
C14B C 0.8124(9) 0.3766(8) 0.5829(6) 0.053(3) Uani 1 1 d .
C15B C 0.8978(8) 0.4999(7) 0.6088(5) 0.061(3) Uani 1 1 d .
H15D H 0.9675 0.5159 0.5879 0.091 Uiso 1 1 calc R
H15E H 0.9253 0.5195 0.6694 0.091 Uiso 1 1 calc R
H15F H 0.8550 0.5427 0.5858 0.091 Uiso 1 1 calc R
C16B C 0.8838(8) 0.3096(8) 0.6187(6) 0.063(3) Uani 1 1 d .
H16D H 0.9553 0.3299 0.5992 0.095 Uiso 1 1 calc R
H16E H 0.8318 0.2308 0.5998 0.095 Uiso 1 1 calc R
H16F H 0.9087 0.3262 0.6793 0.095 Uiso 1 1 calc R
C17B C 0.7771(9) 0.3427(8) 0.4873(5) 0.071(3) Uani 1 1 d .
H17D H 0.8504 0.3642 0.4698 0.106 Uiso 1 1 calc R
H17E H 0.7294 0.3796 0.4602 0.106 Uiso 1 1 calc R
H17F H 0.7294 0.2629 0.4716 0.106 Uiso 1 1 calc R
C18B C 0.4630(10) 0.3481(9) 0.3562(6) 0.056(3) Uani 1 1 d .
H18B H 0.5444 0.3964 0.3614 0.067 Uiso 1 1 calc R
C19B C 0.4065(12) 0.2590(9) 0.2935(7) 0.069(4) Uani 1 1 d .
H19B H 0.4472 0.2418 0.2584 0.083 Uiso 1 1 calc R
C20B C 0.2857(13) 0.1954(10) 0.2850(7) 0.074(4) Uani 1 1 d .
H20B H 0.2402 0.1356 0.2399 0.089 Uiso 1 1 calc R
C22B C 0.2952(10) 0.3070(9) 0.4026(7) 0.060(3) Uani 1 1 d .
H22B H 0.2576 0.3234 0.4405 0.072 Uiso 1 1 calc R
C21B C 0.2292(11) 0.2164(10) 0.3400(8) 0.077(4) Uani 1 1 d .
H21B H 0.1474 0.1697 0.3348 0.092 Uiso 1 1 calc R
C1S C 0.4788(16) 0.0356(12) 0.4198(9) 0.123(6) Uani 1 1 d .
H1S1 H 0.5011 0.0953 0.3873 0.148 Uiso 1 1 calc R
H1S2 H 0.4130 -0.0311 0.3821 0.148 Uiso 1 1 calc R
C2S C 0.4374(13) 0.0668(12) 0.4851(10) 0.120(6) Uani 1 1 d .
H2S1 H 0.3641 0.0769 0.4596 0.144 Uiso 1 1 calc R
H2S2 H 0.5001 0.1388 0.5177 0.144 Uiso 1 1 calc R
C3S C 0.4088(15) -0.0122(11) 0.5430(10) 0.124(5) Uani 1 1 d .
H3S1 H 0.3384 -0.0817 0.5131 0.148 Uiso 1 1 calc R
H3S2 H 0.3881 0.0189 0.5883 0.148 Uiso 1 1 calc R
C4S C 0.887(2) 0.909(4) 0.4610(14) 0.268(18) Uani 1 1 d U
H4S1 H 0.8106 0.8653 0.4726 0.321 Uiso 1 1 calc R
H4S2 H 0.8744 0.8849 0.4016 0.321 Uiso 1 1 calc R
C5S C 0.972(3) 0.873(3) 0.5053(17) 0.264(17) Uani 1 1 d .
H5S1 H 0.9679 0.8093 0.4701 0.316 Uiso 1 1 calc R
H5S2 H 0.9501 0.8478 0.5554 0.316 Uiso 1 1 calc R
C6S C 0.902(3) 1.038(4) 0.4696(17) 0.31(2) Uani 1 1 d U
H6S1 H 0.8585 1.0473 0.4156 0.369 Uiso 1 1 calc R
H6S2 H 0.8622 1.0488 0.5106 0.369 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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1A Co1A O1A 180.0 . 2
O1A Co1A O2A 92.1(3) . 2
O1A Co1A O2A 87.9(3) 2 2
O1A Co1A O2A 87.9(3) . .
O1A Co1A O2A 92.1(3) 2 .
O2A Co1A O2A 179.998(1) 2 .
O1A Co1A N3A 90.7(3) . 2
O1A Co1A N3A 89.3(3) 2 2
O2A Co1A N3A 89.2(3) 2 2
O2A Co1A N3A 90.8(3) . 2
O1A Co1A N3A 89.3(3) . .
O1A Co1A N3A 90.7(3) 2 .
O2A Co1A N3A 90.8(3) 2 .
O2A Co1A N3A 89.2(3) . .
N3A Co1A N3A 180.0 2 .
C1A O1A Co1A 110.8(6) . .
C6A O2A Co1A 109.3(6) . .
O3A N1A C7A 124.3(9) . .
O3A N1A C8A 120.4(8) . .
C7A N1A C8A 115.1(9) . .
O4A N2A C7A 125.1(9) . .
O4A N2A C9A 118.3(9) . .
C7A N2A C9A 116.2(8) . .
C22A N3A C18A 118.5(9) . .
C22A N3A Co1A 120.7(8) . .
C18A N3A Co1A 120.8(8) . .
O1A C1A C2A 125.3(10) . .
O1A C1A C6A 116.5(10) . .
C2A C1A C6A 118.1(10) . .
C3A C2A C1A 118.8(9) . .
C3A C2A H2A 120.6 . .
C1A C2A H2A 120.6 . .
C2A C3A C7A 117.4(10) . .
C2A C3A C4A 123.2(9) . .
C7A C3A C4A 119.4(9) . .
C5A C4A C3A 120.9(9) . .
C5A C4A H4A 119.5 . .
C3A C4A H4A 119.5 . .
C4A C5A C6A 115.7(9) . .
C4A C5A C14A 122.7(9) . .
C6A C5A C14A 121.4(9) . .
O2A C6A C5A 121.6(9) . .
O2A C6A C1A 115.2(9) . .
C5A C6A C1A 123.1(10) . .
N1A C7A N2A 103.0(9) . .
N1A C7A C3A 130.4(10) . .
N2A C7A C3A 126.6(9) . .
C11A C8A C10A 108.6(8) . .
C11A C8A N1A 109.6(8) . .
C10A C8A N1A 106.9(9) . .
C11A C8A C9A 116.1(10) . .
C10A C8A C9A 115.4(9) . .
N1A C8A C9A 99.4(8) . .
N2A C9A C12A 111.1(9) . .
N2A C9A C8A 100.8(8) . .
C12A C9A C8A 116.3(9) . .
N2A C9A C13A 103.6(9) . .
C12A C9A C13A 109.1(9) . .
C8A C9A C13A 114.9(9) . .
C8A C10A H10A 109.5 . .
C8A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C8A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C8A C11A H11A 109.5 . .
C8A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C8A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C9A C12A H12A 109.5 . .
C9A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C9A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C9A C13A H13A 109.5 . .
C9A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C9A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C5A C14A C16A 112.0(8) . .
C5A C14A C17A 111.3(8) . .
C16A C14A C17A 106.7(8) . .
C5A C14A C15A 108.7(8) . .
C16A C14A C15A 106.8(8) . .
C17A C14A C15A 111.2(8) . .
C14A C15A H15A 109.5 . .
C14A C15A H15B 109.5 . .
H15A C15A H15B 109.5 . .
C14A C15A H15C 109.5 . .
H15A C15A H15C 109.5 . .
H15B C15A H15C 109.5 . .
C14A C16A H16A 109.5 . .
C14A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C14A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C14A C17A H17A 109.5 . .
C14A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C14A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
N3A C18A C19A 120.7(10) . .
N3A C18A H18A 119.7 . .
C19A C18A H18A 119.7 . .
C18A C19A C20A 121.4(11) . .
C18A C19A H19A 119.3 . .
C20A C19A H19A 119.3 . .
C19A C20A C21A 118.4(10) . .
C19A C20A H20A 120.8 . .
C21A C20A H20A 120.8 . .
C22A C21A C20A 115.4(10) . .
C22A C21A H21A 122.3 . .
C20A C21A H21A 122.3 . .
N3A C22A C21A 125.7(10) . .
N3A C22A H22A 117.1 . .
C21A C22A H22A 117.1 . .
O1B Co1B O1B 180.0(4) 2_666 .
O1B Co1B O2B 91.9(3) 2_666 .
O1B Co1B O2B 88.1(3) . .
O1B Co1B O2B 88.1(3) 2_666 2_666
O1B Co1B O2B 91.9(3) . 2_666
O2B Co1B O2B 179.999(2) . 2_666
O1B Co1B N3B 89.7(3) 2_666 .
O1B Co1B N3B 90.3(3) . .
O2B Co1B N3B 90.0(3) . .
O2B Co1B N3B 90.0(3) 2_666 .
O1B Co1B N3B 90.3(3) 2_666 2_666
O1B Co1B N3B 89.7(3) . 2_666
O2B Co1B N3B 90.0(3) . 2_666
O2B Co1B N3B 90.0(3) 2_666 2_666
N3B Co1B N3B 179.997(2) . 2_666
C1B O1B Co1B 107.3(6) . .
C6B O2B Co1B 109.9(7) . .
O3B N1B C7B 125.7(10) . .
O3B N1B C8B 119.0(9) . .
C7B N1B C8B 115.2(9) . .
O4B N2B C7B 128.0(9) . .
O4B N2B C9B 116.0(9) . .
C7B N2B C9B 115.1(9) . .
C18B N3B C22B 118.1(9) . .
C18B N3B Co1B 122.6(8) . .
C22B N3B Co1B 119.3(8) . .
O1B C1B C6B 118.6(10) . .
O1B C1B C2B 118.0(11) . .
C6B C1B C2B 123.4(12) . .
C3B C2B C1B 115.4(10) . .
C3B C2B H2B 122.3 . .
C1B C2B H2B 122.3 . .
C4B C3B C2B 120.7(10) . .
C4B C3B C7B 122.4(10) . .
C2B C3B C7B 116.9(11) . .
C5B C4B C3B 124.8(10) . .
C5B C4B H4B 117.6 . .
C3B C4B H4B 117.6 . .
C4B C5B C6B 114.5(10) . .
C4B C5B C14B 124.8(10) . .
C6B C5B C14B 120.7(10) . .
O2B C6B C1B 116.1(11) . .
O2B C6B C5B 122.7(10) . .
C1B C6B C5B 121.1(10) . .
N1B C7B N2B 104.8(9) . .
N1B C7B C3B 127.8(11) . .
N2B C7B C3B 127.3(10) . .
N1B C8B C11B 107.2(9) . .
N1B C8B C10B 111.0(8) . .
C11B C8B C10B 108.4(9) . .
N1B C8B C9B 100.3(8) . .
C11B C8B C9B 114.9(9) . .
C10B C8B C9B 114.5(9) . .
N2B C9B C13B 111.0(9) . .
N2B C9B C12B 107.5(8) . .
C13B C9B C12B 112.4(9) . .
N2B C9B C8B 98.1(8) . .
C13B C9B C8B 113.5(9) . .
C12B C9B C8B 113.2(9) . .
C8B C10B H10D 109.5 . .
C8B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C8B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C8B C11B H11D 109.5 . .
C8B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C8B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C9B C12B H12D 109.5 . .
C9B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C9B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C9B C13B H13D 109.5 . .
C9B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C9B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C5B C14B C15B 111.6(8) . .
C5B C14B C17B 111.2(8) . .
C15B C14B C17B 109.8(8) . .
C5B C14B C16B 110.9(9) . .
C15B C14B C16B 108.6(8) . .
C17B C14B C16B 104.5(8) . .
C14B C15B H15D 109.5 . .
C14B C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C14B C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
C14B C16B H16D 109.5 . .
C14B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C14B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C14B C17B H17D 109.5 . .
C14B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C14B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
N3B C18B C19B 125.1(11) . .
N3B C18B H18B 117.5 . .
C19B C18B H18B 117.5 . .
C18B C19B C20B 115.2(12) . .
C18B C19B H19B 122.4 . .
C20B C19B H19B 122.4 . .
C21B C20B C19B 122.1(12) . .
C21B C20B H20B 119.0 . .
C19B C20B H20B 119.0 . .
N3B C22B C21B 121.3(11) . .
N3B C22B H22B 119.4 . .
C21B C22B H22B 119.4 . .
C22B C21B C20B 118.1(12) . .
C22B C21B H21B 120.9 . .
C20B C21B H21B 120.9 . .
C2S C1S C3S 110.5(13) . 2_656
C2S C1S H1S1 109.5 . .
C3S C1S H1S1 109.5 2_656 .
C2S C1S H1S2 109.5 . .
C3S C1S H1S2 109.5 2_656 .
H1S1 C1S H1S2 108.1 . .
C1S C2S C3S 115.5(14) . .
C1S C2S H2S1 108.4 . .
C3S C2S H2S1 108.4 . .
C1S C2S H2S2 108.4 . .
C3S C2S H2S2 108.4 . .
H2S1 C2S H2S2 107.5 . .
C2S C3S C1S 109.4(13) . 2_656
C2S C3S H3S1 109.8 . .
C1S C3S H3S1 109.8 2_656 .
C2S C3S H3S2 109.8 . .
C1S C3S H3S2 109.8 2_656 .
H3S1 C3S H3S2 108.2 . .
C5S C4S C6S 126(3) . .
C5S C4S H4S1 105.7 . .
C6S C4S H4S1 105.7 . .
C5S C4S H4S2 105.7 . .
C6S C4S H4S2 105.7 . .
H4S1 C4S H4S2 106.2 . .
C4S C5S C6S 112(3) . 2_776
C4S C5S H5S1 109.3 . .
C6S C5S H5S1 109.3 2_776 .
C4S C5S H5S2 109.3 . .
C6S C5S H5S2 109.3 2_776 .
H5S1 C5S H5S2 108.0 . .
C5S C6S C4S 117(2) 2_776 .
C5S C6S H6S1 108.1 2_776 .
C4S C6S H6S1 108.1 . .
C5S C6S H6S2 108.1 2_776 .
C4S C6S H6S2 108.1 . .
H6S1 C6S H6S2 107.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1A O1A 1.885(5) .
Co1A O1A 1.885(5) 2
Co1A O2A 1.889(6) 2
Co1A O2A 1.889(6) .
Co1A N3A 1.952(8) 2
Co1A N3A 1.952(8) .
O1A C1A 1.312(10) .
O2A C6A 1.365(10) .
O3A N1A 1.313(9) .
O4A N2A 1.315(9) .
N1A C7A 1.362(11) .
N1A C8A 1.525(10) .
N2A C7A 1.363(11) .
N2A C9A 1.482(11) .
N3A C22A 1.314(11) .
N3A C18A 1.363(11) .
C1A C2A 1.410(12) .
C1A C6A 1.449(12) .
C2A C3A 1.364(11) .
C2A H2A 0.9500 .
C3A C7A 1.433(11) .
C3A C4A 1.442(11) .
C4A C5A 1.384(11) .
C4A H4A 0.9500 .
C5A C6A 1.437(11) .
C5A C14A 1.528(12) .
C8A C11A 1.514(12) .
C8A C10A 1.520(11) .
C8A C9A 1.533(13) .
C9A C12A 1.515(12) .
C9A C13A 1.570(12) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A C16A 1.543(11) .
C14A C17A 1.545(11) .
C14A C15A 1.555(12) .
C15A H15A 0.9800 .
C15A H15B 0.9800 .
C15A H15C 0.9800 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18A C19A 1.375(12) .
C18A H18A 0.9500 .
C19A C20A 1.380(12) .
C19A H19A 0.9500 .
C20A C21A 1.437(12) .
C20A H20A 0.9500 .
C21A C22A 1.397(12) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
Co1B O1B 1.887(6) 2_666
Co1B O1B 1.887(6) .
Co1B O2B 1.899(5) .
Co1B O2B 1.899(5) 2_666
Co1B N3B 1.945(8) .
Co1B N3B 1.945(8) 2_666
O1B C1B 1.381(12) .
O2B C6B 1.336(11) .
O3B N1B 1.295(9) .
O4B N2B 1.334(9) .
N1B C7B 1.323(11) .
N1B C8B 1.488(11) .
N2B C7B 1.348(12) .
N2B C9B 1.495(11) .
N3B C18B 1.346(10) .
N3B C22B 1.354(11) .
C1B C6B 1.384(13) .
C1B C2B 1.426(13) .
C2B C3B 1.423(12) .
C2B H2B 0.9500 .
C3B C4B 1.405(12) .
C3B C7B 1.443(12) .
C4B C5B 1.388(12) .
C4B H4B 0.9500 .
C5B C6B 1.461(13) .
C5B C14B 1.490(12) .
C8B C11B 1.538(12) .
C8B C10B 1.553(11) .
C8B C9B 1.558(13) .
C9B C13B 1.531(12) .
C9B C12B 1.531(12) .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B C15B 1.538(11) .
C14B C17B 1.554(11) .
C14B C16B 1.571(11) .
C15B H15D 0.9800 .
C15B H15E 0.9800 .
C15B H15F 0.9800 .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C18B C19B 1.367(12) .
C18B H18B 0.9500 .
C19B C20B 1.385(13) .
C19B H19B 0.9500 .
C20B C21B 1.383(13) .
C20B H20B 0.9500 .
C22B C21B 1.381(12) .
C22B H22B 0.9500 .
C21B H21B 0.9500 .
C1S C2S 1.443(16) .
C1S C3S 1.573(16) 2_656
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.490(17) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C1S 1.573(16) 2_656
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C5S 1.42(2) .
C4S C6S 1.67(5) .
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C5S C6S 1.49(4) 2_776
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C5S 1.49(4) 2_776
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
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
O1A Co1A O1A C1A 27.9(18) 2 .
O2A Co1A O1A C1A -176.6(6) 2 .
O2A Co1A O1A C1A 3.4(6) . .
N3A Co1A O1A C1A 94.2(6) 2 .
N3A Co1A O1A C1A -85.8(6) . .
O1A Co1A O2A C6A -3.5(5) . .
O1A Co1A O2A C6A 176.5(5) 2 .
O2A Co1A O2A C6A -107(4) 2 .
N3A Co1A O2A C6A -94.2(6) 2 .
N3A Co1A O2A C6A 85.8(6) . .
O1A Co1A N3A C22A -47.5(7) . .
O1A Co1A N3A C22A 132.5(7) 2 .
O2A Co1A N3A C22A 44.5(7) 2 .
O2A Co1A N3A C22A -135.5(7) . .
N3A Co1A N3A C22A -41(4) 2 .
O1A Co1A N3A C18A 135.0(7) . .
O1A Co1A N3A C18A -45.0(7) 2 .
O2A Co1A N3A C18A -132.9(7) 2 .
O2A Co1A N3A C18A 47.1(7) . .
N3A Co1A N3A C18A 142(4) 2 .
Co1A O1A C1A C2A 175.3(7) . .
Co1A O1A C1A C6A -2.5(10) . .
O1A C1A C2A C3A 179.6(9) . .
C6A C1A C2A C3A -2.6(13) . .
C1A C2A C3A C7A 178.6(9) . .
C1A C2A C3A C4A 2.0(14) . .
C2A C3A C4A C5A -3.2(15) . .
C7A C3A C4A C5A -179.7(9) . .
C3A C4A C5A C6A 4.6(13) . .
C3A C4A C5A C14A 179.8(8) . .
Co1A O2A C6A C5A -179.8(7) . .
Co1A O2A C6A C1A 3.0(9) . .
C4A C5A C6A O2A 177.5(8) . .
C14A C5A C6A O2A 2.3(13) . .
C4A C5A C6A C1A -5.5(13) . .
C14A C5A C6A C1A 179.3(9) . .
O1A C1A C6A O2A -0.3(12) . .
C2A C1A C6A O2A -178.3(8) . .
O1A C1A C6A C5A -177.5(8) . .
C2A C1A C6A C5A 4.5(14) . .
O3A N1A C7A N2A -176.1(9) . .
C8A N1A C7A N2A 8.2(12) . .
O3A N1A C7A C3A 3.8(18) . .
C8A N1A C7A C3A -171.9(10) . .
O4A N2A C7A N1A -178.1(9) . .
C9A N2A C7A N1A 8.5(12) . .
O4A N2A C7A C3A 2.0(17) . .
C9A N2A C7A C3A -171.4(10) . .
C2A C3A C7A N1A -148.1(11) . .
C4A C3A C7A N1A 28.6(16) . .
C2A C3A C7A N2A 31.8(15) . .
C4A C3A C7A N2A -151.5(10) . .
O3A N1A C8A C11A 42.1(13) . .
C7A N1A C8A C11A -142.0(9) . .
O3A N1A C8A C10A -75.5(11) . .
C7A N1A C8A C10A 100.4(10) . .
O3A N1A C8A C9A 164.2(9) . .
C7A N1A C8A C9A -19.9(12) . .
O4A N2A C9A C12A 41.7(13) . .
C7A N2A C9A C12A -144.3(9) . .
O4A N2A C9A C8A 165.6(9) . .
C7A N2A C9A C8A -20.5(12) . .
O4A N2A C9A C13A -75.3(10) . .
C7A N2A C9A C13A 98.6(10) . .
C11A C8A C9A N2A 138.5(9) . .
C10A C8A C9A N2A -92.7(9) . .
N1A C8A C9A N2A 21.2(10) . .
C11A C8A C9A C12A -101.2(11) . .
C10A C8A C9A C12A 27.5(13) . .
N1A C8A C9A C12A 141.4(9) . .
C11A C8A C9A C13A 27.9(12) . .
C10A C8A C9A C13A 156.7(8) . .
N1A C8A C9A C13A -89.4(10) . .
C4A C5A C14A C16A 3.9(13) . .
C6A C5A C14A C16A 178.8(8) . .
C4A C5A C14A C17A -115.5(10) . .
C6A C5A C14A C17A 59.4(11) . .
C4A C5A C14A C15A 121.7(10) . .
C6A C5A C14A C15A -63.4(11) . .
C22A N3A C18A C19A 0.9(14) . .
Co1A N3A C18A C19A 178.4(7) . .
N3A C18A C19A C20A -0.8(15) . .
C18A C19A C20A C21A 1.1(15) . .
C19A C20A C21A C22A -1.4(14) . .
C18A N3A C22A C21A -1.4(15) . .
Co1A N3A C22A C21A -178.9(7) . .
C20A C21A C22A N3A 1.6(14) . .
O1B Co1B O1B C1B -39(9) 2_666 .
O2B Co1B O1B C1B -2.4(6) . .
O2B Co1B O1B C1B 177.6(6) 2_666 .
N3B Co1B O1B C1B 87.6(6) . .
N3B Co1B O1B C1B -92.4(6) 2_666 .
O1B Co1B O2B C6B -178.1(6) 2_666 .
O1B Co1B O2B C6B 1.9(6) . .
O2B Co1B O2B C6B 66(10) 2_666 .
N3B Co1B O2B C6B -88.4(6) . .
N3B Co1B O2B C6B 91.6(6) 2_666 .
O1B Co1B N3B C18B 45.0(7) 2_666 .
O1B Co1B N3B C18B -135.0(7) . .
O2B Co1B N3B C18B -46.9(7) . .
O2B Co1B N3B C18B 133.1(7) 2_666 .
N3B Co1B N3B C18B 61(4) 2_666 .
O1B Co1B N3B C22B -133.9(7) 2_666 .
O1B Co1B N3B C22B 46.1(7) . .
O2B Co1B N3B C22B 134.1(7) . .
O2B Co1B N3B C22B -45.9(7) 2_666 .
N3B Co1B N3B C22B -118(4) 2_666 .
Co1B O1B C1B C6B 2.6(11) . .
Co1B O1B C1B C2B 179.5(7) . .
O1B C1B C2B C3B -178.9(8) . .
C6B C1B C2B C3B -2.2(15) . .
C1B C2B C3B C4B 0.7(14) . .
C1B C2B C3B C7B -179.5(9) . .
C2B C3B C4B C5B 0.4(16) . .
C7B C3B C4B C5B -179.5(9) . .
C3B C4B C5B C6B 0.0(15) . .
C3B C4B C5B C14B 179.6(9) . .
Co1B O2B C6B C1B -0.9(11) . .
Co1B O2B C6B C5B 178.5(8) . .
O1B C1B C6B O2B -1.2(14) . .
C2B C1B C6B O2B -177.9(9) . .
O1B C1B C6B C5B 179.4(9) . .
C2B C1B C6B C5B 2.7(16) . .
C4B C5B C6B O2B 179.2(8) . .
C14B C5B C6B O2B -0.5(15) . .
C4B C5B C6B C1B -1.4(15) . .
C14B C5B C6B C1B 178.9(9) . .
O3B N1B C7B N2B -178.1(10) . .
C8B N1B C7B N2B 6.0(13) . .
O3B N1B C7B C3B 5.2(19) . .
C8B N1B C7B C3B -170.7(10) . .
O4B N2B C7B N1B -178.9(9) . .
C9B N2B C7B N1B 12.2(13) . .
O4B N2B C7B C3B -2.2(18) . .
C9B N2B C7B C3B -171.1(10) . .
C4B C3B C7B N1B 25.3(17) . .
C2B C3B C7B N1B -154.6(11) . .
C4B C3B C7B N2B -150.7(11) . .
C2B C3B C7B N2B 29.4(16) . .
O3B N1B C8B C11B -75.8(12) . .
C7B N1B C8B C11B 100.4(11) . .
O3B N1B C8B C10B 42.5(13) . .
C7B N1B C8B C10B -141.3(10) . .
O3B N1B C8B C9B 164.0(9) . .
C7B N1B C8B C9B -19.9(12) . .
O4B N2B C9B C13B 47.3(12) . .
C7B N2B C9B C13B -142.4(10) . .
O4B N2B C9B C12B -76.0(11) . .
C7B N2B C9B C12B 94.2(11) . .
O4B N2B C9B C8B 166.4(8) . .
C7B N2B C9B C8B -23.3(11) . .
N1B C8B C9B N2B 22.8(10) . .
C11B C8B C9B N2B -91.8(9) . .
C10B C8B C9B N2B 141.7(8) . .
N1B C8B C9B C13B 140.0(9) . .
C11B C8B C9B C13B 25.4(12) . .
C10B C8B C9B C13B -101.1(10) . .
N1B C8B C9B C12B -90.3(10) . .
C11B C8B C9B C12B 155.1(9) . .
C10B C8B C9B C12B 28.6(12) . .
C4B C5B C14B C15B -115.8(10) . .
C6B C5B C14B C15B 63.9(12) . .
C4B C5B C14B C17B 121.3(10) . .
C6B C5B C14B C17B -59.0(12) . .
C4B C5B C14B C16B 5.4(13) . .
C6B C5B C14B C16B -174.9(9) . .
C22B N3B C18B C19B -2.3(14) . .
Co1B N3B C18B C19B 178.7(7) . .
N3B C18B C19B C20B 4.3(15) . .
C18B C19B C20B C21B -4.7(16) . .
C18B N3B C22B C21B 0.5(14) . .
Co1B N3B C22B C21B 179.5(7) . .
N3B C22B C21B C20B -1.0(16) . .
C19B C20B C21B C22B 3.3(17) . .
C3S C1S C2S C3S -55.1(19) 2_656 .
C1S C2S C3S C1S 54.5(19) . 2_656
C6S C4S C5S C6S -27(4) . 2_776
C5S C4S C6S C5S 28(4) . 2_776
