#------------------------------------------------------------------------------
#$Date: 2017-11-23 11:59:39 +0200 (Thu, 23 Nov 2017) $
#$Revision: 203492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/81/1548174.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_1548174
loop_
_publ_author_name
'Sheng-Qun Su'
'Takashi Kamachi'
'Zi-Shuo Yao'
'You-Gui Huang'
'Yoshihito Shiota'
'Kazunari Yoshizawa'
'Nobuaki Azuma'
'Yuji Miyazaki'
'Motohiro Nakano'
'Goro Maruta'
'Sadamu Takeda'
'Soonchul Kang'
'Shinji Kanegawa'
'Osamu Sato'
_publ_section_title
;
 Assembling an alkyl rotor to access abrupt and reversible crystalline
 deformation of a cobalt(II) complex
;
_journal_name_full               'Nature Communications'
_journal_page_first              8810
_journal_paper_doi               10.1038/ncomms9810
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C18 H23 Co N7 O9'
_chemical_formula_sum            'C18 H23 Co N7 O9'
_chemical_formula_weight         540.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.537(6)
_cell_angle_beta                 94.769(5)
_cell_angle_gamma                92.761(4)
_cell_formula_units_Z            4
_cell_length_a                   8.0370(16)
_cell_length_b                   15.043(3)
_cell_length_c                   18.574(4)
_cell_measurement_reflns_used    8207
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.57
_cell_volume                     2235.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Molybdenum
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19150
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0406
_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)+(0.0467P)²+0.9786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                7182
_reflns_number_total             8207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            17.cif
_cod_data_source_block           17
_cod_original_cell_volume        2235.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1548174
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 0.05217(4) 0.85745(2) 0.160481(16) 0.01720(9) Uani 1 1 d . . .
Co2 Co 0.92699(4) 0.35540(2) 0.335190(16) 0.01795(9) Uani 1 1 d . . .
C1 C -0.0111(3) 0.64280(16) 0.14071(13) 0.0238(5) Uani 1 1 d . . .
H1A H -0.0676 0.6318 0.1829 0.029 Uiso 1 1 calc R . .
C2 C 0.0298(3) 0.57606(16) 0.09290(13) 0.0254(6) Uani 1 1 d . . .
H2A H 0.0076 0.5137 0.0962 0.030 Uiso 1 1 calc R . .
C3 C 0.1084(3) 0.62030(16) 0.04054(13) 0.0238(5) Uani 1 1 d . . .
H3A H 0.1514 0.5942 -0.0004 0.029 Uiso 1 1 calc R . .
C4 C 0.1803(3) 0.78363(15) 0.02250(12) 0.0170(5) Uani 1 1 d . . .
C5 C 0.2572(3) 0.77914(15) -0.04073(12) 0.0171(5) Uani 1 1 d . . .
H5A H 0.2697 0.7239 -0.0644 0.021 Uiso 1 1 calc R . .
C6 C 0.3161(3) 0.85930(15) -0.06855(12) 0.0184(5) Uani 1 1 d . . .
C7 C 0.3958(3) 0.85502(16) -0.13863(12) 0.0209(5) Uani 1 1 d . . .
C8 C 0.2952(3) 0.94010(15) -0.03415(12) 0.0179(5) Uani 1 1 d . . .
H8A H 0.3350 0.9951 -0.0526 0.021 Uiso 1 1 calc R . .
C9 C 0.2131(3) 0.93568(15) 0.02838(12) 0.0165(5) Uani 1 1 d . . .
C10 C 0.1991(3) 1.09927(15) 0.05700(12) 0.0202(5) Uani 1 1 d . . .
H10A H 0.2559 1.1254 0.0190 0.024 Uiso 1 1 calc R . .
C11 C 0.1267(3) 1.14342(16) 0.11005(12) 0.0231(5) Uani 1 1 d . . .
H11A H 0.1235 1.2060 0.1168 0.028 Uiso 1 1 calc R . .
C12 C 0.0581(3) 1.07614(16) 0.15236(12) 0.0216(5) Uani 1 1 d . . .
H12A H -0.0019 1.0872 0.1932 0.026 Uiso 1 1 calc R . .
C13 C 0.5271(3) 0.93910(17) -0.22823(12) 0.0244(5) Uani 1 1 d . . .
H13A H 0.5735 0.8812 -0.2392 0.029 Uiso 1 1 calc R . .
H13B H 0.6193 0.9853 -0.2258 0.029 Uiso 1 1 calc R . .
C14 C 0.3957(3) 0.96089(19) -0.28664(13) 0.0310(6) Uani 1 1 d . . .
H14A H 0.3463 1.0175 -0.2743 0.037 Uiso 1 1 calc R . .
H14B H 0.3054 0.9135 -0.2897 0.037 Uiso 1 1 calc R . .
C15 C 0.4684(3) 0.96945(18) -0.36033(13) 0.0296(6) Uani 1 1 d . . .
H15A H 0.3832 0.9938 -0.3953 0.036 Uiso 1 1 calc R . .
H15B H 0.5658 1.0126 -0.3555 0.036 Uiso 1 1 calc R . .
C16 C 0.5234(3) 0.88171(17) -0.39060(13) 0.0273(6) Uani 1 1 d . . .
H16A H 0.6197 0.8616 -0.3593 0.033 Uiso 1 1 calc R . .
H16B H 0.4309 0.8360 -0.3890 0.033 Uiso 1 1 calc R . .
C17 C 0.5728(3) 0.88835(18) -0.46796(13) 0.0291(6) Uani 1 1 d . . .
H17A H 0.4739 0.9039 -0.4999 0.035 Uiso 1 1 calc R . .
H17B H 0.6590 0.9373 -0.4703 0.035 Uiso 1 1 calc R . .
C18 C 0.6400(4) 0.80358(19) -0.49642(15) 0.0361(7) Uani 1 1 d . . .
H18A H 0.6688 0.8125 -0.5462 0.054 Uiso 1 1 calc R . .
H18B H 0.5546 0.7549 -0.4954 0.054 Uiso 1 1 calc R . .
H18C H 0.7400 0.7885 -0.4660 0.054 Uiso 1 1 calc R . .
C19 C 1.0217(3) 0.14679(17) 0.34928(13) 0.0244(5) Uani 1 1 d . . .
H19A H 1.0698 0.1409 0.3045 0.029 Uiso 1 1 calc R . .
C20 C 0.9968(3) 0.07608(17) 0.39675(13) 0.0274(6) Uani 1 1 d . . .
H20A H 1.0224 0.0156 0.3905 0.033 Uiso 1 1 calc R . .
C21 C 0.9279(3) 0.11318(16) 0.45347(13) 0.0260(6) Uani 1 1 d . . .
H21A H 0.8962 0.0832 0.4954 0.031 Uiso 1 1 calc R . .
C22 C 0.8461(3) 0.26955(16) 0.47886(12) 0.0192(5) Uani 1 1 d . . .
C23 C 0.7864(3) 0.25749(16) 0.54579(12) 0.0216(5) Uani 1 1 d . . .
H23A H 0.7866 0.2013 0.5687 0.026 Uiso 1 1 calc R . .
C24 C 0.7260(3) 0.33188(16) 0.57812(12) 0.0196(5) Uani 1 1 d . . .
C25 C 0.6572(3) 0.31795(17) 0.65015(13) 0.0233(5) Uani 1 1 d . . .
C26 C 0.7270(3) 0.41408(16) 0.54447(12) 0.0206(5) Uani 1 1 d . . .
H26A H 0.6875 0.4654 0.5665 0.025 Uiso 1 1 calc R . .
C27 C 0.7889(3) 0.41706(16) 0.47678(12) 0.0189(5) Uani 1 1 d . . .
C28 C 0.7615(3) 0.57964(16) 0.44977(13) 0.0242(5) Uani 1 1 d . . .
H28A H 0.7137 0.6002 0.4916 0.029 Uiso 1 1 calc R . .
C29 C 0.8055(3) 0.63008(17) 0.39284(13) 0.0273(6) Uani 1 1 d . . .
H29A H 0.7952 0.6923 0.3869 0.033 Uiso 1 1 calc R . .
C30 C 0.8692(3) 0.57024(16) 0.34511(13) 0.0257(6) Uani 1 1 d . . .
H30A H 0.9099 0.5866 0.3003 0.031 Uiso 1 1 calc R . .
C31 C 0.5716(4) 0.38602(17) 0.75496(12) 0.0269(6) Uani 1 1 d . . .
H31A H 0.6422 0.3498 0.7883 0.032 Uiso 1 1 calc R . .
H31B H 0.4585 0.3566 0.7481 0.032 Uiso 1 1 calc R . .
C32 C 0.5622(4) 0.47809(17) 0.78586(14) 0.0294(6) Uani 1 1 d . . .
H32A H 0.5009 0.5157 0.7502 0.035 Uiso 1 1 calc R . .
H32B H 0.6764 0.5052 0.7964 0.035 Uiso 1 1 calc R . .
C33 C 0.4726(4) 0.47402(18) 0.85529(14) 0.0345(7) Uani 1 1 d . . .
H33A H 0.5254 0.4295 0.8875 0.041 Uiso 1 1 calc R . .
H33B H 0.3548 0.4531 0.8430 0.041 Uiso 1 1 calc R . .
C34 C 0.4749(3) 0.56265(18) 0.89655(15) 0.0319(6) Uani 1 1 d . . .
H34A H 0.4399 0.6095 0.8622 0.038 Uiso 1 1 calc R . .
H34B H 0.3917 0.5578 0.9329 0.038 Uiso 1 1 calc R . .
C35 C 0.6436(4) 0.5912(2) 0.93453(16) 0.0388(7) Uani 1 1 d . . .
H35A H 0.6817 0.5425 0.9664 0.047 Uiso 1 1 calc R . .
H35B H 0.7250 0.5996 0.8977 0.047 Uiso 1 1 calc R . .
C36 C 0.6458(4) 0.67595(18) 0.97943(14) 0.0335(6) Uani 1 1 d . . .
H36A H 0.7590 0.6893 1.0019 0.050 Uiso 1 1 calc R . .
H36B H 0.5681 0.6681 1.0171 0.050 Uiso 1 1 calc R . .
H36C H 0.6117 0.7252 0.9483 0.050 Uiso 1 1 calc R . .
N1 N 0.0387(2) 0.72298(13) 0.11990(10) 0.0204(4) Uani 1 1 d . . .
N2 N 0.1141(2) 0.70846(12) 0.05760(10) 0.0182(4) Uani 1 1 d . . .
N3 N 0.1577(2) 0.85939(12) 0.05694(9) 0.0160(4) Uani 1 1 d . . .
N4 N 0.1743(2) 1.01044(12) 0.06903(9) 0.0176(4) Uani 1 1 d . . .
N5 N 0.0870(2) 0.99610(13) 0.12854(10) 0.0187(4) Uani 1 1 d . . .
N6 N -0.0184(3) 0.84495(14) 0.30001(11) 0.0250(5) Uani 1 1 d . . .
N7 N -0.3261(2) 0.83620(14) 0.13548(11) 0.0226(5) Uani 1 1 d . . .
N8 N 0.9708(3) 0.22219(13) 0.37407(10) 0.0217(4) Uani 1 1 d . . .
N9 N 0.9124(2) 0.20105(13) 0.43937(10) 0.0209(4) Uani 1 1 d . . .
N10 N 0.8466(2) 0.34681(13) 0.44442(10) 0.0181(4) Uani 1 1 d . . .
N11 N 0.7991(2) 0.49464(13) 0.43519(10) 0.0192(4) Uani 1 1 d . . .
N12 N 0.8658(3) 0.48802(13) 0.37005(10) 0.0214(4) Uani 1 1 d . . .
N13 N 0.9678(3) 0.35312(14) 0.19568(10) 0.0226(4) Uani 1 1 d . . .
N14 N 1.3041(3) 0.36629(14) 0.35292(11) 0.0232(5) Uani 1 1 d . . .
O1W O 0.3032(2) 0.85130(12) 0.20335(10) 0.0228(4) Uani 1 1 d . . .
O1 O -0.0130(2) 0.91219(12) 0.25828(9) 0.0296(4) Uani 1 1 d . . .
O2 O -0.0532(3) 0.85458(12) 0.36285(9) 0.0334(5) Uani 1 1 d . . .
O2W O 0.6772(2) 0.32270(14) 0.29931(11) 0.0303(5) Uani 1 1 d . . .
O3 O 0.0125(2) 0.77164(12) 0.27380(10) 0.0327(4) Uani 1 1 d . . .
O4 O -0.1938(2) 0.87022(11) 0.11171(8) 0.0231(4) Uani 1 1 d . . .
O5 O -0.4630(2) 0.85230(13) 0.10171(9) 0.0303(4) Uani 1 1 d . . .
O6 O -0.3191(2) 0.78927(15) 0.18913(10) 0.0446(6) Uani 1 1 d . . .
O7 O 0.4530(2) 0.93481(11) -0.15849(8) 0.0235(4) Uani 1 1 d . . .
O8 O 0.4062(2) 0.78603(11) -0.17146(9) 0.0257(4) Uani 1 1 d . . .
O9 O 0.9678(2) 0.42286(12) 0.23535(9) 0.0295(4) Uani 1 1 d . . .
O10 O 0.9811(2) 0.35873(12) 0.13025(8) 0.0278(4) Uani 1 1 d . . .
O11 O 0.9542(2) 0.27981(11) 0.22670(9) 0.0269(4) Uani 1 1 d . . .
O12 O 1.1728(2) 0.39452(12) 0.37744(9) 0.0245(4) Uani 1 1 d . . .
O13 O 1.4421(2) 0.39099(13) 0.38563(10) 0.0311(4) Uani 1 1 d . . .
O14 O 1.2950(2) 0.31674(13) 0.29926(10) 0.0336(4) Uani 1 1 d . . .
O15 O 0.6441(2) 0.39402(11) 0.68552(9) 0.0277(4) Uani 1 1 d . . .
O16 O 0.6175(2) 0.24492(11) 0.67118(9) 0.0262(4) Uani 1 1 d . . .
H1BW H 0.370(4) 0.8485(19) 0.1768(15) 0.027(9) Uiso 1 1 d . . .
H1AW H 0.333(4) 0.820(2) 0.2433(18) 0.052(10) Uiso 1 1 d . . .
H2BW H 0.644(4) 0.290(2) 0.2631(17) 0.039(9) Uiso 1 1 d . . .
H2AW H 0.604(4) 0.333(2) 0.3172(17) 0.041(11) Uiso 1 1 d . . .
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
O1 Co1 O1W 90.56(7) . .
O1 Co1 O4 91.36(7) . .
O1W Co1 O4 175.81(7) . .
O1 Co1 N1 131.66(7) . .
O1W Co1 N1 93.63(7) . .
O4 Co1 N1 87.87(7) . .
O1 Co1 N3 155.49(7) . .
O1W Co1 N3 84.45(7) . .
O4 Co1 N3 92.28(7) . .
N1 Co1 N3 72.71(7) . .
O1 Co1 N5 84.56(7) . .
O1W Co1 N5 92.95(7) . .
O4 Co1 N5 83.52(7) . .
N1 Co1 N5 143.04(7) . .
N3 Co1 N5 71.80(7) . .
O2W Co2 O12 175.73(7) . .
O2W Co2 O9 91.40(8) . .
O12 Co2 O9 90.37(7) . .
O2W Co2 N8 93.24(8) . .
O12 Co2 N8 88.34(7) . .
O9 Co2 N8 133.77(7) . .
O2W Co2 N12 91.85(8) . .
O12 Co2 N12 84.52(7) . .
O9 Co2 N12 82.83(7) . .
N8 Co2 N12 142.81(7) . .
O2W Co2 N10 86.34(8) . .
O12 Co2 N10 90.38(7) . .
O9 Co2 N10 154.11(7) . .
N8 Co2 N10 72.12(7) . .
N12 Co2 N10 71.48(7) . .
O2W Co2 O11 78.00(7) . .
O12 Co2 O11 106.20(6) . .
O9 Co2 O11 57.03(6) . .
N8 Co2 O11 79.13(7) . .
N12 Co2 O11 137.83(7) . .
N10 Co2 O11 146.31(7) . .
N1 C1 C2 111.8(2) . .
N1 C1 H1A 124.1 . .
C2 C1 H1A 124.1 . .
C3 C2 C1 104.9(2) . .
C3 C2 H2A 127.5 . .
C1 C2 H2A 127.5 . .
N2 C3 C2 107.5(2) . .
N2 C3 H3A 126.2 . .
C2 C3 H3A 126.2 . .
N3 C4 C5 123.7(2) . .
N3 C4 N2 112.46(19) . .
C5 C4 N2 123.9(2) . .
C4 C5 C6 117.0(2) . .
C4 C5 H5A 121.5 . .
C6 C5 H5A 121.5 . .
C8 C6 C5 121.2(2) . .
C8 C6 C7 121.6(2) . .
C5 C6 C7 117.2(2) . .
O8 C7 O7 125.5(2) . .
O8 C7 C6 122.5(2) . .
O7 C7 C6 111.9(2) . .
C9 C8 C6 116.2(2) . .
C9 C8 H8A 121.9 . .
C6 C8 H8A 121.9 . .
N3 C9 C8 123.8(2) . .
N3 C9 N4 111.74(19) . .
C8 C9 N4 124.4(2) . .
N4 C10 C11 106.9(2) . .
N4 C10 H10A 126.5 . .
C11 C10 H10A 126.5 . .
C10 C11 C12 105.1(2) . .
C10 C11 H11A 127.5 . .
C12 C11 H11A 127.5 . .
N5 C12 C11 111.9(2) . .
N5 C12 H12A 124.0 . .
C11 C12 H12A 124.0 . .
O7 C13 C14 109.5(2) . .
O7 C13 H13A 109.8 . .
C14 C13 H13A 109.8 . .
O7 C13 H13B 109.8 . .
C14 C13 H13B 109.8 . .
H13A C13 H13B 108.2 . .
C13 C14 C15 111.5(2) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 114.0(2) . .
C16 C15 H15A 108.8 . .
C14 C15 H15A 108.8 . .
C16 C15 H15B 108.8 . .
C14 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 113.5(2) . .
C17 C16 H16A 108.9 . .
C15 C16 H16A 108.9 . .
C17 C16 H16B 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C18 C17 C16 113.8(2) . .
C18 C17 H17A 108.8 . .
C16 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
C16 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N8 C19 C20 112.1(2) . .
N8 C19 H19A 124.0 . .
C20 C19 H19A 124.0 . .
C21 C20 C19 104.8(2) . .
C21 C20 H20A 127.6 . .
C19 C20 H20A 127.6 . .
C20 C21 N9 107.5(2) . .
C20 C21 H21A 126.2 . .
N9 C21 H21A 126.2 . .
N10 C22 C23 123.8(2) . .
N10 C22 N9 112.7(2) . .
C23 C22 N9 123.5(2) . .
C22 C23 C24 116.6(2) . .
C22 C23 H23A 121.7 . .
C24 C23 H23A 121.7 . .
C26 C24 C23 121.4(2) . .
C26 C24 C25 122.2(2) . .
C23 C24 C25 116.4(2) . .
O16 C25 O15 125.6(2) . .
O16 C25 C24 122.2(2) . .
O15 C25 C24 112.3(2) . .
C27 C26 C24 116.3(2) . .
C27 C26 H26A 121.9 . .
C24 C26 H26A 121.9 . .
N10 C27 C26 123.6(2) . .
N10 C27 N11 112.58(19) . .
C26 C27 N11 123.8(2) . .
N11 C28 C29 107.0(2) . .
N11 C28 H28A 126.5 . .
C29 C28 H28A 126.5 . .
C28 C29 C30 105.1(2) . .
C28 C29 H29A 127.4 . .
C30 C29 H29A 127.4 . .
N12 C30 C29 111.8(2) . .
N12 C30 H30A 124.1 . .
C29 C30 H30A 124.1 . .
O15 C31 C32 107.93(19) . .
O15 C31 H31A 110.1 . .
C32 C31 H31A 110.1 . .
O15 C31 H31B 110.1 . .
C32 C31 H31B 110.1 . .
H31A C31 H31B 108.4 . .
C31 C32 C33 110.0(2) . .
C31 C32 H32A 109.7 . .
C33 C32 H32A 109.7 . .
C31 C32 H32B 109.7 . .
C33 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C32 C33 C34 114.4(2) . .
C32 C33 H33A 108.6 . .
C34 C33 H33A 108.6 . .
C32 C33 H33B 108.6 . .
C34 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C35 C34 C33 114.2(2) . .
C35 C34 H34A 108.7 . .
C33 C34 H34A 108.7 . .
C35 C34 H34B 108.7 . .
C33 C34 H34B 108.7 . .
H34A C34 H34B 107.6 . .
C36 C35 C34 115.0(2) . .
C36 C35 H35A 108.5 . .
C34 C35 H35A 108.5 . .
C36 C35 H35B 108.5 . .
C34 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C1 N1 N2 104.86(19) . .
C1 N1 Co1 138.37(16) . .
N2 N1 Co1 116.45(14) . .
C3 N2 N1 110.88(18) . .
C3 N2 C4 131.5(2) . .
N1 N2 C4 117.57(18) . .
C4 N3 C9 118.15(19) . .
C4 N3 Co1 120.27(15) . .
C9 N3 Co1 121.40(15) . .
C10 N4 N5 111.11(18) . .
C10 N4 C9 130.72(19) . .
N5 N4 C9 118.01(18) . .
C12 N5 N4 104.96(18) . .
C12 N5 Co1 138.88(16) . .
N4 N5 Co1 115.97(14) . .
O2 N6 O3 123.1(2) . .
O2 N6 O1 120.0(2) . .
O3 N6 O1 116.93(19) . .
O6 N7 O5 121.6(2) . .
O6 N7 O4 120.9(2) . .
O5 N7 O4 117.42(19) . .
C19 N8 N9 104.67(19) . .
C19 N8 Co2 138.23(16) . .
N9 N8 Co2 116.43(14) . .
C21 N9 N8 110.9(2) . .
C21 N9 C22 131.3(2) . .
N8 N9 C22 117.76(19) . .
C22 N10 C27 118.4(2) . .
C22 N10 Co2 120.43(16) . .
C27 N10 Co2 121.13(15) . .
C28 N11 N12 111.44(18) . .
C28 N11 C27 131.03(19) . .
N12 N11 C27 117.43(19) . .
C30 N12 N11 104.62(19) . .
C30 N12 Co2 138.36(17) . .
N11 N12 Co2 116.99(14) . .
O10 N13 O11 122.4(2) . .
O10 N13 O9 120.9(2) . .
O11 N13 O9 116.68(19) . .
O14 N14 O13 121.8(2) . .
O14 N14 O12 120.9(2) . .
O13 N14 O12 117.23(19) . .
Co1 O1W H1BW 118(2) . .
Co1 O1W H1AW 123(2) . .
H1BW O1W H1AW 109(3) . .
N6 O1 Co1 103.42(14) . .
Co2 O2W H2BW 126(2) . .
Co2 O2W H2AW 127(3) . .
H2BW O2W H2AW 107(3) . .
N7 O4 Co1 125.09(14) . .
C7 O7 C13 116.57(18) . .
N13 O9 Co2 96.81(13) . .
N13 O11 Co2 89.39(13) . .
N14 O12 Co2 123.78(14) . .
C25 O15 C31 115.40(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.1033(17) .
Co1 O1W 2.1131(18) .
Co1 O4 2.1233(17) .
Co1 N1 2.147(2) .
Co1 N3 2.1654(19) .
Co1 N5 2.185(2) .
Co2 O2W 2.096(2) .
Co2 O12 2.1180(17) .
Co2 O9 2.1635(18) .
Co2 N8 2.171(2) .
Co2 N12 2.183(2) .
Co2 N10 2.1830(19) .
Co2 O11 2.3358(18) .
C1 N1 1.324(3) .
C1 C2 1.403(3) .
C1 H1A 0.9500 .
C2 C3 1.365(3) .
C2 H2A 0.9500 .
C3 N2 1.359(3) .
C3 H3A 0.9500 .
C4 N3 1.329(3) .
C4 C5 1.375(3) .
C4 N2 1.414(3) .
C5 C6 1.394(3) .
C5 H5A 0.9500 .
C6 C8 1.392(3) .
C6 C7 1.500(3) .
C7 O8 1.209(3) .
C7 O7 1.331(3) .
C8 C9 1.384(3) .
C8 H8A 0.9500 .
C9 N3 1.341(3) .
C9 N4 1.410(3) .
C10 N4 1.365(3) .
C10 C11 1.368(3) .
C10 H10A 0.9500 .
C11 C12 1.407(3) .
C11 H11A 0.9500 .
C12 N5 1.317(3) .
C12 H12A 0.9500 .
C13 O7 1.471(3) .
C13 C14 1.500(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.537(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.529(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.525(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.516(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 N8 1.316(3) .
C19 C20 1.406(4) .
C19 H19A 0.9500 .
C20 C21 1.358(4) .
C20 H20A 0.9500 .
C21 N9 1.360(3) .
C21 H21A 0.9500 .
C22 N10 1.332(3) .
C22 C23 1.380(3) .
C22 N9 1.410(3) .
C23 C24 1.392(3) .
C23 H23A 0.9500 .
C24 C26 1.391(3) .
C24 C25 1.502(3) .
C25 O16 1.207(3) .
C25 O15 1.327(3) .
C26 C27 1.391(3) .
C26 H26A 0.9500 .
C27 N10 1.332(3) .
C27 N11 1.409(3) .
C28 N11 1.358(3) .
C28 C29 1.368(3) .
C28 H28A 0.9500 .
C29 C30 1.401(3) .
C29 H29A 0.9500 .
C30 N12 1.325(3) .
C30 H30A 0.9500 .
C31 O15 1.463(3) .
C31 C32 1.502(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.529(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.530(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.517(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.515(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N1 N2 1.371(3) .
N4 N5 1.371(3) .
N6 O2 1.232(3) .
N6 O3 1.246(3) .
N6 O1 1.281(3) .
N7 O6 1.226(3) .
N7 O5 1.256(3) .
N7 O4 1.271(2) .
N8 N9 1.371(3) .
N11 N12 1.368(3) .
N13 O10 1.232(2) .
N13 O11 1.253(3) .
N13 O9 1.276(3) .
N14 O14 1.234(3) .
N14 O13 1.258(3) .
N14 O12 1.273(3) .
O1W H1BW 0.76(3) .
O1W H1AW 0.91(3) .
O2W H2BW 0.85(3) .
O2W H2AW 0.72(3) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.1(3) . . . .
C1 C2 C3 N2 0.5(3) . . . .
N3 C4 C5 C6 1.1(3) . . . .
N2 C4 C5 C6 -179.9(2) . . . .
C4 C5 C6 C8 -1.0(3) . . . .
C4 C5 C6 C7 -178.3(2) . . . .
C8 C6 C7 O8 -175.5(2) . . . .
C5 C6 C7 O8 1.7(3) . . . .
C8 C6 C7 O7 5.2(3) . . . .
C5 C6 C7 O7 -177.5(2) . . . .
C5 C6 C8 C9 -0.1(3) . . . .
C7 C6 C8 C9 177.1(2) . . . .
C6 C8 C9 N3 1.3(3) . . . .
C6 C8 C9 N4 -177.4(2) . . . .
N4 C10 C11 C12 -0.6(3) . . . .
C10 C11 C12 N5 0.8(3) . . . .
O7 C13 C14 C15 178.0(2) . . . .
C13 C14 C15 C16 68.1(3) . . . .
C14 C15 C16 C17 172.1(2) . . . .
C15 C16 C17 C18 175.6(2) . . . .
N8 C19 C20 C21 -0.6(3) . . . .
C19 C20 C21 N9 0.4(3) . . . .
N10 C22 C23 C24 -0.8(3) . . . .
N9 C22 C23 C24 179.5(2) . . . .
C22 C23 C24 C26 -0.3(3) . . . .
C22 C23 C24 C25 178.5(2) . . . .
C26 C24 C25 O16 161.1(2) . . . .
C23 C24 C25 O16 -17.8(3) . . . .
C26 C24 C25 O15 -17.9(3) . . . .
C23 C24 C25 O15 163.2(2) . . . .
C23 C24 C26 C27 1.0(3) . . . .
C25 C24 C26 C27 -177.8(2) . . . .
C24 C26 C27 N10 -0.6(3) . . . .
C24 C26 C27 N11 -180.0(2) . . . .
N11 C28 C29 C30 0.2(3) . . . .
C28 C29 C30 N12 0.0(3) . . . .
O15 C31 C32 C33 174.9(2) . . . .
C31 C32 C33 C34 172.7(2) . . . .
C32 C33 C34 C35 -72.6(3) . . . .
C33 C34 C35 C36 -176.4(2) . . . .
C2 C1 N1 N2 -0.3(3) . . . .
C2 C1 N1 Co1 -173.07(18) . . . .
O1 Co1 N1 C1 1.2(3) . . . .
O1W Co1 N1 C1 95.2(3) . . . .
O4 Co1 N1 C1 -88.7(3) . . . .
N3 Co1 N1 C1 178.2(3) . . . .
N5 Co1 N1 C1 -165.0(2) . . . .
O1 Co1 N1 N2 -171.01(13) . . . .
O1W Co1 N1 N2 -77.01(16) . . . .
O4 Co1 N1 N2 99.07(16) . . . .
N3 Co1 N1 N2 6.02(15) . . . .
N5 Co1 N1 N2 22.8(2) . . . .
C2 C3 N2 N1 -0.7(3) . . . .
C2 C3 N2 C4 -179.9(2) . . . .
C1 N1 N2 C3 0.6(3) . . . .
Co1 N1 N2 C3 175.26(15) . . . .
C1 N1 N2 C4 179.9(2) . . . .
Co1 N1 N2 C4 -5.5(2) . . . .
N3 C4 N2 C3 179.1(2) . . . .
C5 C4 N2 C3 -0.1(4) . . . .
N3 C4 N2 N1 0.0(3) . . . .
C5 C4 N2 N1 -179.2(2) . . . .
C5 C4 N3 C9 0.0(3) . . . .
N2 C4 N3 C9 -179.09(19) . . . .
C5 C4 N3 Co1 -175.20(17) . . . .
N2 C4 N3 Co1 5.7(3) . . . .
C8 C9 N3 C4 -1.3(3) . . . .
N4 C9 N3 C4 177.53(19) . . . .
C8 C9 N3 Co1 173.89(17) . . . .
N4 C9 N3 Co1 -7.3(2) . . . .
O1 Co1 N3 C4 168.13(17) . . . .
O1W Co1 N3 C4 89.06(17) . . . .
O4 Co1 N3 C4 -93.57(17) . . . .
N1 Co1 N3 C4 -6.51(16) . . . .
N5 Co1 N3 C4 -175.99(18) . . . .
O1 Co1 N3 C9 -6.9(3) . . . .
O1W Co1 N3 C9 -86.02(17) . . . .
O4 Co1 N3 C9 91.36(17) . . . .
N1 Co1 N3 C9 178.42(18) . . . .
N5 Co1 N3 C9 8.94(16) . . . .
C11 C10 N4 N5 0.2(3) . . . .
C11 C10 N4 C9 175.3(2) . . . .
N3 C9 N4 C10 -176.0(2) . . . .
C8 C9 N4 C10 2.8(4) . . . .
N3 C9 N4 N5 -1.1(3) . . . .
C8 C9 N4 N5 177.7(2) . . . .
C11 C12 N5 N4 -0.7(3) . . . .
C11 C12 N5 Co1 173.71(18) . . . .
C10 N4 N5 C12 0.3(2) . . . .
C9 N4 N5 C12 -175.52(19) . . . .
C10 N4 N5 Co1 -175.59(14) . . . .
C9 N4 N5 Co1 8.6(2) . . . .
O1 Co1 N5 C12 -9.3(2) . . . .
O1W Co1 N5 C12 -99.6(2) . . . .
O4 Co1 N5 C12 82.7(2) . . . .
N1 Co1 N5 C12 160.4(2) . . . .
N3 Co1 N5 C12 177.2(3) . . . .
O1 Co1 N5 N4 164.69(16) . . . .
O1W Co1 N5 N4 74.40(15) . . . .
O4 Co1 N5 N4 -103.32(15) . . . .
N1 Co1 N5 N4 -25.6(2) . . . .
N3 Co1 N5 N4 -8.77(14) . . . .
C20 C19 N8 N9 0.5(3) . . . .
C20 C19 N8 Co2 -169.23(19) . . . .
O2W Co2 N8 C19 90.1(3) . . . .
O12 Co2 N8 C19 -93.8(3) . . . .
O9 Co2 N8 C19 -4.9(3) . . . .
N12 Co2 N8 C19 -172.5(2) . . . .
N10 Co2 N8 C19 175.2(3) . . . .
O11 Co2 N8 C19 13.0(2) . . . .
O2W Co2 N8 N9 -78.76(16) . . . .
O12 Co2 N8 N9 97.27(16) . . . .
O9 Co2 N8 N9 -173.81(13) . . . .
N12 Co2 N8 N9 18.6(2) . . . .
N10 Co2 N8 N9 6.34(15) . . . .
O11 Co2 N8 N9 -155.88(16) . . . .
C20 C21 N9 N8 -0.2(3) . . . .
C20 C21 N9 C22 178.5(2) . . . .
C19 N8 N9 C21 -0.2(3) . . . .
Co2 N8 N9 C21 172.16(16) . . . .
C19 N8 N9 C22 -179.0(2) . . . .
Co2 N8 N9 C22 -6.7(2) . . . .
N10 C22 N9 C21 -176.9(2) . . . .
C23 C22 N9 C21 2.8(4) . . . .
N10 C22 N9 N8 1.6(3) . . . .
C23 C22 N9 N8 -178.7(2) . . . .
C23 C22 N10 C27 1.2(3) . . . .
N9 C22 N10 C27 -179.12(19) . . . .
C23 C22 N10 Co2 -175.40(17) . . . .
N9 C22 N10 Co2 4.3(3) . . . .
C26 C27 N10 C22 -0.5(3) . . . .
N11 C27 N10 C22 178.99(19) . . . .
C26 C27 N10 Co2 176.10(17) . . . .
N11 C27 N10 Co2 -4.5(3) . . . .
O2W Co2 N10 C22 88.73(18) . . . .
O12 Co2 N10 C22 -94.00(17) . . . .
O9 Co2 N10 C22 174.37(16) . . . .
N8 Co2 N10 C22 -5.87(17) . . . .
N12 Co2 N10 C22 -178.09(19) . . . .
O11 Co2 N10 C22 26.9(2) . . . .
O2W Co2 N10 C27 -87.76(18) . . . .
O12 Co2 N10 C27 89.51(17) . . . .
O9 Co2 N10 C27 -2.1(3) . . . .
N8 Co2 N10 C27 177.65(19) . . . .
N12 Co2 N10 C27 5.42(16) . . . .
O11 Co2 N10 C27 -149.62(16) . . . .
C29 C28 N11 N12 -0.3(3) . . . .
C29 C28 N11 C27 175.8(2) . . . .
N10 C27 N11 C28 -176.6(2) . . . .
C26 C27 N11 C28 2.9(4) . . . .
N10 C27 N11 N12 -0.6(3) . . . .
C26 C27 N11 N12 178.8(2) . . . .
C29 C30 N12 N11 -0.2(3) . . . .
C29 C30 N12 Co2 177.61(19) . . . .
C28 N11 N12 C30 0.3(3) . . . .
C27 N11 N12 C30 -176.4(2) . . . .
C28 N11 N12 Co2 -178.04(15) . . . .
C27 N11 N12 Co2 5.2(2) . . . .
O2W Co2 N12 C30 -97.4(3) . . . .
O12 Co2 N12 C30 84.8(3) . . . .
O9 Co2 N12 C30 -6.3(3) . . . .
N8 Co2 N12 C30 164.7(2) . . . .
N10 Co2 N12 C30 177.0(3) . . . .
O11 Co2 N12 C30 -23.4(3) . . . .
O2W Co2 N12 N11 80.14(16) . . . .
O12 Co2 N12 N11 -97.62(16) . . . .
O9 Co2 N12 N11 171.31(16) . . . .
N8 Co2 N12 N11 -17.7(2) . . . .
N10 Co2 N12 N11 -5.38(15) . . . .
O11 Co2 N12 N11 154.22(13) . . . .
O2 N6 O1 Co1 179.69(18) . . . .
O3 N6 O1 Co1 -0.4(2) . . . .
O1W Co1 O1 N6 -76.64(15) . . . .
O4 Co1 O1 N6 107.09(15) . . . .
N1 Co1 O1 N6 18.73(19) . . . .
N3 Co1 O1 N6 -154.42(16) . . . .
N5 Co1 O1 N6 -169.55(15) . . . .
O6 N7 O4 Co1 -2.6(3) . . . .
O5 N7 O4 Co1 177.71(15) . . . .
O1 Co1 O4 N7 -57.11(18) . . . .
O1W Co1 O4 N7 -174.3(9) . . . .
N1 Co1 O4 N7 74.53(18) . . . .
N3 Co1 O4 N7 147.13(18) . . . .
N5 Co1 O4 N7 -141.48(18) . . . .
O8 C7 O7 C13 3.4(3) . . . .
C6 C7 O7 C13 -177.37(19) . . . .
C14 C13 O7 C7 92.9(3) . . . .
O10 N13 O9 Co2 177.00(18) . . . .
O11 N13 O9 Co2 -3.2(2) . . . .
O2W Co2 O9 N13 -72.90(14) . . . .
O12 Co2 O9 N13 110.98(14) . . . .
N8 Co2 O9 N13 22.93(18) . . . .
N12 Co2 O9 N13 -164.59(14) . . . .
N10 Co2 O9 N13 -157.39(15) . . . .
O11 Co2 O9 N13 1.81(12) . . . .
O10 N13 O11 Co2 -177.3(2) . . . .
O9 N13 O11 Co2 2.9(2) . . . .
O2W Co2 O11 N13 97.82(14) . . . .
O12 Co2 O11 N13 -81.42(14) . . . .
O9 Co2 O11 N13 -1.83(12) . . . .
N8 Co2 O11 N13 -166.46(14) . . . .
N12 Co2 O11 N13 18.52(18) . . . .
N10 Co2 O11 N13 161.94(14) . . . .
O14 N14 O12 Co2 3.9(3) . . . .
O13 N14 O12 Co2 -176.07(15) . . . .
O2W Co2 O12 N14 179(38) . . . .
O9 Co2 O12 N14 -66.92(17) . . . .
N8 Co2 O12 N14 66.85(17) . . . .
N12 Co2 O12 N14 -149.69(18) . . . .
N10 Co2 O12 N14 138.96(17) . . . .
O11 Co2 O12 N14 -11.32(18) . . . .
O16 C25 O15 C31 -1.3(4) . . . .
C24 C25 O15 C31 177.6(2) . . . .
C32 C31 O15 C25 -178.4(2) . . . .
