#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330609.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_4330609
loop_
_publ_author_name
'James J. Henkelis'
'Sarah A. Barnett'
'Lindsay P. Harding'
'Michaele J. Hardie'
_publ_section_title
;
 Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10657
_journal_page_last               10674
_journal_paper_doi               10.1021/ic300940k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C102 H110 Co N14 O36'
_chemical_formula_weight         2166.97
_chemical_name_systematic
; 
bis(dimethylformamide)bis{2,7,12-trimethoxy-3,8,13-tris(3-N-oxide-pyridyloxy)
-10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene}cobalt(II) nitrate 
dimethylformamide clathrate hydrate
;
_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                97.0790(10)
_cell_angle_beta                 107.478(5)
_cell_angle_gamma                102.281(7)
_cell_formula_units_Z            1
_cell_length_a                   12.047(5)
_cell_length_b                   14.724(6)
_cell_length_c                   18.024(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2919(2)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert(Rigaku, 2009)'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_source         'Diamond Light Source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            33933
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       needle
_exptl_crystal_F_000             1135
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.711
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.995
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.995
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1207
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4018
_refine_ls_wR_factor_ref         0.4064
_reflns_number_gt                7859
_reflns_number_total             8349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_15.cif
_cod_data_source_block           c:'complex12'
_cod_database_code               4330609
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
Co1 Co 0.5000 1.0000 0.5000 0.0471(4) Uani 1 2 d S
O5 O -0.0519(3) 0.0650(2) -0.09450(19) 0.0412(8) Uani 1 1 d .
O3 O 0.6127(3) 0.1199(2) 0.21578(19) 0.0464(8) Uani 1 1 d .
O4 O 0.4411(3) -0.0219(2) 0.1079(2) 0.0455(8) Uani 1 1 d .
O6 O -0.0892(3) 0.2416(2) -0.0729(2) 0.0515(9) Uani 1 1 d .
O10 O 0.4065(4) 0.9672(2) 0.37532(19) 0.0558(10) Uani 1 1 d .
O8 O 0.7380(3) 0.0456(3) 0.1783(2) 0.0533(9) Uani 1 1 d .
O13 O 0.5637(4) 0.8808(2) 0.4797(2) 0.0590(10) Uani 1 1 d .
O1 O 0.3520(3) 0.5867(2) 0.1952(2) 0.0486(9) Uani 1 1 d .
O11 O 0.6407(4) 0.0884(2) 0.4812(2) 0.0575(10) Uani 1 1 d .
C16 C 0.2454(4) 0.2101(3) -0.0821(2) 0.0347(10) Uani 1 1 d .
O12 O -0.4878(3) -0.2195(2) -0.3132(2) 0.0540(9) Uani 1 1 d .
N3 N -0.3932(3) -0.1851(3) -0.2491(2) 0.0413(9) Uani 1 1 d .
C7 C 0.5027(4) 0.4094(3) 0.0783(3) 0.0358(10) Uani 1 1 d .
O7 O 0.5048(4) 0.7154(3) 0.2117(3) 0.0687(12) Uani 1 1 d .
C18 C 0.0380(4) 0.1455(3) -0.0886(3) 0.0362(10) Uani 1 1 d .
C2 C 0.3976(4) 0.4310(3) 0.0351(3) 0.0366(10) Uani 1 1 d .
C8 C 0.5665(4) 0.3473(3) 0.0403(3) 0.0379(10) Uani 1 1 d .
H8A H 0.5443 0.3482 -0.0171 0.045 Uiso 1 1 calc R
H8B H 0.6549 0.3736 0.0649 0.045 Uiso 1 1 calc R
C14 C 0.4374(4) 0.1739(3) -0.0054(3) 0.0351(10) Uani 1 1 d .
C9 C 0.5312(4) 0.2452(3) 0.0513(3) 0.0343(10) Uani 1 1 d .
C12 C 0.4665(4) 0.0637(3) 0.0838(3) 0.0354(10) Uani 1 1 d .
C13 C 0.4071(4) 0.0829(3) 0.0113(3) 0.0354(10) Uani 1 1 d .
H13 H 0.3450 0.0340 -0.0277 0.042 Uiso 1 1 calc R
C11 C 0.5603(4) 0.1356(3) 0.1396(3) 0.0385(10) Uani 1 1 d .
C15 C 0.3627(4) 0.1900(3) -0.0841(3) 0.0359(10) Uani 1 1 d .
H15A H 0.3446 0.1330 -0.1257 0.043 Uiso 1 1 calc R
H15B H 0.4102 0.2441 -0.0987 0.043 Uiso 1 1 calc R
C1 C 0.3294(4) 0.3917(3) -0.0528(3) 0.0387(10) Uani 1 1 d .
H1A H 0.3869 0.3782 -0.0793 0.046 Uiso 1 1 calc R
H1B H 0.2935 0.4403 -0.0767 0.046 Uiso 1 1 calc R
C21 C 0.2296(4) 0.3012(3) -0.0676(3) 0.0362(10) Uani 1 1 d .
C10 C 0.5925(4) 0.2244(3) 0.1230(3) 0.0365(10) Uani 1 1 d .
H10 H 0.6575 0.2720 0.1611 0.044 Uiso 1 1 calc R
O2 O 0.5492(3) 0.5351(2) 0.2813(2) 0.0555(9) Uani 1 1 d .
C19 C 0.0222(4) 0.2363(3) -0.0741(3) 0.0392(10) Uani 1 1 d .
C17 C 0.1479(4) 0.1335(3) -0.0925(3) 0.0369(10) Uani 1 1 d .
H17 H 0.1566 0.0710 -0.1026 0.044 Uiso 1 1 calc R
N1 N 0.3519(4) 0.8753(3) 0.3418(2) 0.0478(10) Uani 1 1 d .
C20 C 0.1177(4) 0.3137(3) -0.0645(3) 0.0389(10) Uani 1 1 d .
H20 H 0.1078 0.3760 -0.0557 0.047 Uiso 1 1 calc R
C6 C 0.5540(4) 0.4448(3) 0.1596(3) 0.0415(11) Uani 1 1 d .
H6 H 0.6250 0.4288 0.1881 0.050 Uiso 1 1 calc R
C38 C -0.1950(4) -0.1134(3) -0.1117(3) 0.0398(10) Uani 1 1 d .
H38 H -0.1270 -0.0886 -0.0647 0.048 Uiso 1 1 calc R
C41 C -0.3205(4) -0.0980(3) -0.2386(3) 0.0428(11) Uani 1 1 d .
H41 H -0.3376 -0.0611 -0.2782 0.051 Uiso 1 1 calc R
C37 C -0.2210(4) -0.0621(3) -0.1705(3) 0.0415(11) Uani 1 1 d .
N2 N 0.6944(4) 0.0576(3) 0.4325(2) 0.0520(11) Uani 1 1 d .
C4 C 0.4057(4) 0.5279(3) 0.1563(3) 0.0430(11) Uani 1 1 d .
C29 C 0.6936(4) 0.0691(3) 0.2274(3) 0.0436(11) Uani 1 1 d .
C31 C 0.6646(5) 0.0764(3) 0.3588(3) 0.0480(12) Uani 1 1 d .
H31 H 0.6042 0.1089 0.3418 0.058 Uiso 1 1 calc R
C3 C 0.3519(4) 0.4923(3) 0.0762(3) 0.0412(11) Uani 1 1 d .
H3 H 0.2820 0.5098 0.0479 0.049 Uiso 1 1 calc R
C22 C 0.4128(5) 0.6800(3) 0.2220(3) 0.0471(12) Uani 1 1 d .
C39 C -0.2720(4) -0.2033(3) -0.1235(3) 0.0440(11) Uani 1 1 d .
H39 H -0.2569 -0.2409 -0.0843 0.053 Uiso 1 1 calc R
C27 C 0.4025(5) 0.8246(3) 0.3009(3) 0.0457(12) Uani 1 1 d .
H27 H 0.4767 0.8550 0.2955 0.055 Uiso 1 1 calc R
C36 C -0.1402(4) 0.0328(3) -0.1671(3) 0.0491(12) Uani 1 1 d .
C40 C -0.3684(4) -0.2366(3) -0.1912(3) 0.0445(11) Uani 1 1 d .
H40 H -0.4203 -0.2979 -0.1986 0.053 Uiso 1 1 calc R
C23 C 0.3509(4) 0.7303(3) 0.2666(3) 0.0456(11) Uani 1 1 d .
C35 C 0.3390(5) -0.0937(3) 0.0552(3) 0.0507(12) Uani 1 1 d .
H35A H 0.2662 -0.0712 0.0479 0.076 Uiso 1 1 calc R
H35B H 0.3303 -0.1511 0.0777 0.076 Uiso 1 1 calc R
H35C H 0.3502 -0.1083 0.0038 0.076 Uiso 1 1 calc R
O9 O -0.1505(4) 0.0747(3) -0.2196(3) 0.0912(17) Uani 1 1 d .
C30 C 0.7232(5) 0.0478(4) 0.3077(3) 0.0496(12) Uani 1 1 d .
C5 C 0.5058(4) 0.5025(3) 0.2007(3) 0.0439(11) Uani 1 1 d .
C43 C 0.5633(6) 0.8167(4) 0.5171(3) 0.0644(16) Uani 1 1 d .
H43 H 0.5336 0.8217 0.5602 0.077 Uiso 1 1 calc R
C24 C 0.2410(5) 0.6874(4) 0.2726(3) 0.0584(14) Uani 1 1 d .
H24 H 0.2017 0.6228 0.2485 0.070 Uiso 1 1 calc R
C42 C -0.1060(5) 0.3360(4) -0.0564(4) 0.0599(14) Uani 1 1 d .
H42A H -0.0519 0.3690 -0.0029 0.090 Uiso 1 1 calc R
H42B H -0.1898 0.3309 -0.0596 0.090 Uiso 1 1 calc R
H42C H -0.0874 0.3719 -0.0954 0.090 Uiso 1 1 calc R
C32 C 0.7771(6) 0.0087(4) 0.4570(3) 0.0642(15) Uani 1 1 d .
H32 H 0.7918 -0.0077 0.5078 0.077 Uiso 1 1 calc R
N4 N 0.6016(6) 0.7409(4) 0.5013(3) 0.0811(17) Uani 1 1 d .
C28 C 0.6252(9) 0.4845(7) 0.3312(6) 0.110(3) Uiso 1 1 d .
H28A H 0.5770 0.4205 0.3280 0.166 Uiso 1 1 calc R
H28B H 0.6567 0.5191 0.3864 0.166 Uiso 1 1 calc R
H28C H 0.6926 0.4800 0.3124 0.166 Uiso 1 1 calc R
C25 C 0.1897(6) 0.7404(5) 0.3140(5) 0.080(2) Uani 1 1 d .
H25 H 0.1141 0.7121 0.3186 0.096 Uiso 1 1 calc R
C34 C 0.8120(6) 0.0010(5) 0.3335(4) 0.0710(17) Uani 1 1 d .
H34 H 0.8532 -0.0181 0.2994 0.085 Uiso 1 1 calc R
C26 C 0.2463(5) 0.8331(4) 0.3487(4) 0.0671(16) Uani 1 1 d .
H26 H 0.2104 0.8684 0.3781 0.081 Uiso 1 1 calc R
C44 C 0.6485(11) 0.7301(7) 0.4373(5) 0.119(4) Uani 1 1 d .
H44A H 0.5826 0.6964 0.3883 0.179 Uiso 1 1 calc R
H44B H 0.7088 0.6938 0.4497 0.179 Uiso 1 1 calc R
H44C H 0.6861 0.7929 0.4302 0.179 Uiso 1 1 calc R
C33 C 0.8399(7) -0.0176(5) 0.4103(4) 0.0797(19) Uani 1 1 d .
H33 H 0.9017 -0.0481 0.4296 0.096 Uiso 1 1 calc R
C45 C 0.6009(13) 0.6670(7) 0.5497(6) 0.125(4) Uani 1 1 d .
H45A H 0.5617 0.6809 0.5886 0.188 Uiso 1 1 calc R
H45B H 0.6840 0.6662 0.5776 0.188 Uiso 1 1 calc R
H45C H 0.5565 0.6050 0.5152 0.188 Uiso 1 1 calc R
N5 N 0.0444(7) 0.2618(6) 0.1933(5) 0.106(2) Uiso 1 1 d .
C48 C 0.1235(12) 0.3558(11) 0.2017(9) 0.154(4) Uiso 1 1 d .
H48A H 0.1417 0.3600 0.1525 0.231 Uiso 1 1 calc R
H48B H 0.1987 0.3655 0.2460 0.231 Uiso 1 1 calc R
H48C H 0.0830 0.4046 0.2121 0.231 Uiso 1 1 calc R
O14 O 0.1488(15) 0.2163(10) 0.2988(9) 0.211(5) Uiso 1 1 d .
C47 C -0.0603(9) 0.2323(7) 0.1277(6) 0.105(3) Uiso 1 1 d .
H47A H -0.1085 0.2781 0.1280 0.158 Uiso 1 1 calc R
H47B H -0.1071 0.1699 0.1295 0.158 Uiso 1 1 calc R
H47C H -0.0394 0.2279 0.0791 0.158 Uiso 1 1 calc R
C46 C 0.0684(17) 0.1962(13) 0.2506(11) 0.164(5) Uiso 1 1 d .
H46 H 0.0113 0.1374 0.2430 0.197 Uiso 1 1 calc R
O15 O -0.1246(5) 0.4630(4) 0.1005(4) 0.0956(16) Uani 1 1 d .
N6 N -0.0949(5) 0.4837(4) 0.1752(5) 0.0814(18) Uani 1 1 d .
O17 O -0.0108(6) 0.5503(5) 0.2165(5) 0.136(3) Uani 1 1 d .
O16 O -0.1566(5) 0.4350(5) 0.2072(5) 0.113(2) Uani 1 1 d .
N101 N -0.0997(8) 0.7462(7) 0.3292(6) 0.117(2) Uiso 1 1 d .
C102 C -0.0450(12) 0.7505(10) 0.4022(8) 0.136(4) Uiso 1 1 d .
H102 H -0.0631 0.6991 0.4275 0.163 Uiso 1 1 calc R
C100 C -0.1928(12) 0.6813(10) 0.2751(8) 0.142(4) Uiso 1 1 d .
H10A H -0.1629 0.6356 0.2474 0.213 Uiso 1 1 calc R
H10B H -0.2393 0.7126 0.2367 0.213 Uiso 1 1 calc R
H10C H -0.2446 0.6481 0.3014 0.213 Uiso 1 1 calc R
O103 O 0.0325(10) 0.8245(8) 0.4385(7) 0.174(3) Uiso 1 1 d .
C105 C -0.0628(15) 0.8214(12) 0.2888(10) 0.169(5) Uiso 1 1 d .
H10D H -0.0223 0.7988 0.2534 0.253 Uiso 1 1 calc R
H10E H -0.0073 0.8769 0.3283 0.253 Uiso 1 1 calc R
H10F H -0.1342 0.8389 0.2577 0.253 Uiso 1 1 calc R
O1W O 0.8533(11) -0.0527(9) 0.6254(7) 0.102(3) Uiso 0.50 1 d P
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'
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'
H H 0.0000 0.0000 '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
O11 Co1 O11 179.998(2) 2_666 1_565
O11 Co1 O13 87.45(16) 2_666 .
O11 Co1 O13 92.55(16) 1_565 .
O11 Co1 O13 92.55(16) 2_666 2_676
O11 Co1 O13 87.45(16) 1_565 2_676
O13 Co1 O13 180.0(2) . 2_676
O11 Co1 O10 88.96(15) 2_666 2_676
O11 Co1 O10 91.05(15) 1_565 2_676
O13 Co1 O10 94.49(14) . 2_676
O13 Co1 O10 85.51(14) 2_676 2_676
O11 Co1 O10 91.04(15) 2_666 .
O11 Co1 O10 88.95(15) 1_565 .
O13 Co1 O10 85.51(14) . .
O13 Co1 O10 94.49(14) 2_676 .
O10 Co1 O10 179.999(2) 2_676 .
C36 O5 C18 115.5(3) . .
C29 O3 C11 119.4(3) . .
C12 O4 C35 116.4(4) . .
C19 O6 C42 116.9(4) . .
N1 O10 Co1 117.0(3) . .
C43 O13 Co1 125.9(4) . .
C22 O1 C4 116.9(4) . .
N2 O11 Co1 121.5(3) . 1_545
C17 C16 C21 117.5(4) . .
C17 C16 C15 118.3(4) . .
C21 C16 C15 124.2(4) . .
O12 N3 C41 120.7(4) . .
O12 N3 C40 120.2(4) . .
C41 N3 C40 119.1(4) . .
C6 C7 C2 119.8(4) . .
C6 C7 C8 117.1(4) . .
C2 C7 C8 123.0(4) . .
O5 C18 C19 121.4(4) . .
O5 C18 C17 118.2(4) . .
C19 C18 C17 120.3(4) . .
C7 C2 C3 117.4(4) . .
C7 C2 C1 124.5(4) . .
C3 C2 C1 118.2(4) . .
C9 C8 C7 110.9(3) . .
C9 C14 C13 119.5(4) . .
C9 C14 C15 123.3(4) . .
C13 C14 C15 117.2(4) . .
C10 C9 C14 119.2(4) . .
C10 C9 C8 117.5(4) . .
C14 C9 C8 123.3(4) . .
C13 C12 O4 125.9(4) . .
C13 C12 C11 118.9(4) . .
O4 C12 C11 115.2(4) . .
C12 C13 C14 120.8(4) . .
C10 C11 O3 119.8(4) . .
C10 C11 C12 120.6(4) . .
O3 C11 C12 119.2(4) . .
C14 C15 C16 112.5(3) . .
C2 C1 C21 112.4(3) . .
C16 C21 C20 120.5(4) . .
C16 C21 C1 123.4(4) . .
C20 C21 C1 116.1(4) . .
C11 C10 C9 120.9(4) . .
C5 O2 C28 118.3(5) . .
O6 C19 C20 125.0(4) . .
O6 C19 C18 116.5(4) . .
C20 C19 C18 118.5(4) . .
C16 C17 C18 122.2(4) . .
C27 N1 C26 119.0(4) . .
C27 N1 O10 120.4(4) . .
C26 N1 O10 120.6(4) . .
C19 C20 C21 121.0(4) . .
C5 C6 C7 122.7(4) . .
C37 C38 C39 117.7(4) . .
N3 C41 C37 120.3(4) . .
C38 C37 C41 121.1(4) . .
C38 C37 C36 122.6(4) . .
C41 C37 C36 116.2(4) . .
O11 N2 C31 118.6(4) . .
O11 N2 C32 120.1(4) . .
C31 N2 C32 121.3(5) . .
C3 C4 C5 121.5(4) . .
C3 C4 O1 118.9(4) . .
C5 C4 O1 119.5(4) . .
O8 C29 O3 123.9(4) . .
O8 C29 C30 125.2(4) . .
O3 C29 C30 110.9(4) . .
N2 C31 C30 119.5(5) . .
C4 C3 C2 121.6(4) . .
O7 C22 O1 124.1(5) . .
O7 C22 C23 125.2(5) . .
O1 C22 C23 110.6(4) . .
C40 C39 C38 119.7(4) . .
N1 C27 C23 122.4(5) . .
O9 C36 O5 123.7(4) . .
O9 C36 C37 125.4(5) . .
O5 C36 C37 110.9(4) . .
C39 C40 N3 122.1(4) . .
C27 C23 C24 118.4(5) . .
C27 C23 C22 118.7(4) . .
C24 C23 C22 122.8(5) . .
C34 C30 C31 119.7(5) . .
C34 C30 C29 119.8(5) . .
C31 C30 C29 120.4(4) . .
O2 C5 C4 118.2(4) . .
O2 C5 C6 124.9(4) . .
C4 C5 C6 116.9(4) . .
O13 C43 N4 124.3(6) . .
C25 C24 C23 118.5(5) . .
N2 C32 C33 121.2(5) . .
C43 N4 C44 120.3(6) . .
C43 N4 C45 121.6(6) . .
C44 N4 C45 118.1(6) . .
C26 C25 C24 120.6(6) . .
C30 C34 C33 119.1(6) . .
N1 C26 C25 120.9(5) . .
C32 C33 C34 119.0(6) . .
C47 N5 C48 116.8(9) . .
C47 N5 C46 118.3(10) . .
C48 N5 C46 124.8(11) . .
O14 C46 N5 119.1(19) . .
O17 N6 O16 118.9(9) . .
O17 N6 O15 123.1(8) . .
O16 N6 O15 117.9(6) . .
C102 N101 C100 132.1(12) . .
C102 N101 C105 121.2(12) . .
C100 N101 C105 106.7(11) . .
O103 C102 N101 116.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O11 2.049(4) 2_666
Co1 O11 2.049(4) 1_565
Co1 O13 2.094(4) .
Co1 O13 2.094(4) 2_676
Co1 O10 2.129(3) 2_676
Co1 O10 2.129(3) .
O5 C36 1.366(6) .
O5 C18 1.394(5) .
O3 C29 1.335(6) .
O3 C11 1.399(6) .
O4 C12 1.386(5) .
O4 C35 1.425(6) .
O6 C19 1.368(5) .
O6 C42 1.454(6) .
O10 N1 1.345(5) .
O8 C29 1.215(6) .
O13 C43 1.224(7) .
O1 C22 1.361(6) .
O1 C4 1.422(6) .
O11 N2 1.328(6) .
O11 Co1 2.049(4) 1_545
C16 C17 1.393(6) .
C16 C21 1.398(6) .
C16 C15 1.514(6) .
O12 N3 1.307(5) .
N3 C41 1.346(6) .
N3 C40 1.363(6) .
C7 C6 1.389(7) .
C7 C2 1.397(7) .
C7 C8 1.535(6) .
O7 C22 1.198(6) .
C18 C19 1.395(6) .
C18 C17 1.393(6) .
C2 C3 1.399(6) .
C2 C1 1.519(7) .
C8 C9 1.528(6) .
C14 C9 1.400(6) .
C14 C13 1.405(6) .
C14 C15 1.513(6) .
C9 C10 1.389(6) .
C12 C13 1.384(6) .
C12 C11 1.399(7) .
C11 C10 1.377(6) .
C1 C21 1.527(6) .
C21 C20 1.416(6) .
O2 C5 1.372(6) .
O2 C28 1.471(11) .
C19 C20 1.387(6) .
N1 C27 1.341(6) .
N1 C26 1.341(8) .
C6 C5 1.385(7) .
C38 C37 1.375(7) .
C38 C39 1.395(7) .
C41 C37 1.382(7) .
C37 C36 1.505(7) .
N2 C31 1.347(6) .
N2 C32 1.352(7) .
C4 C3 1.374(7) .
C4 C5 1.386(7) .
C29 C30 1.473(7) .
C31 C30 1.394(7) .
C22 C23 1.484(7) .
C39 C40 1.356(7) .
C27 C23 1.374(7) .
C36 O9 1.183(6) .
C23 C24 1.382(8) .
C30 C34 1.390(8) .
C43 N4 1.326(8) .
C24 C25 1.374(8) .
C32 C33 1.364(10) .
N4 C44 1.435(10) .
N4 C45 1.477(10) .
C25 C26 1.363(9) .
C34 C33 1.398(9) .
N5 C47 1.387(12) .
N5 C48 1.465(16) .
N5 C46 1.506(18) .
O14 C46 1.043(18) .
O15 N6 1.264(9) .
N6 O17 1.219(8) .
N6 O16 1.239(9) .
N101 C102 1.269(14) .
N101 C100 1.333(14) .
N101 C105 1.461(17) .
C102 O103 1.230(14) .
