#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:27:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180394 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/63/7206303.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_7206303
loop_
_publ_author_name
'Ren, Chen'
'Zhang, Ya-Nan'
'Shi, Wen-Juan'
'Liu, Bo'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Structural diversity of coordination polymers assembled from
 adamantane dicarboxylates and conformational bis-triazole ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5179
_journal_paper_doi               10.1039/c1ce05299c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C64 H70 Co2 N12 O9'
_chemical_formula_sum            'C64 H70 Co2 N12 O9'
_chemical_formula_weight         1269.18
_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                82.922(3)
_cell_angle_beta                 88.411(2)
_cell_angle_gamma                84.781(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1247(19)
_cell_length_b                   12.1808(19)
_cell_length_c                   13.519(4)
_cell_measurement_reflns_used    3351
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.0215
_cell_measurement_theta_min      2.406
_cell_volume                     1484.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7471
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0383
_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)+(0.0492P)²+0.8199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                4404
_reflns_number_total             5194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05299c.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206303
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 0.66690(4) -0.05788(2) 0.90982(2) 0.03603(12) Uani 1 1 d . . .
C1 C 0.4481(3) -0.0129(2) 0.72561(19) 0.0446(6) Uani 1 1 d . . .
H1 H 0.3850 -0.0634 0.7558 0.054 Uiso 1 1 calc R . .
C2 C 0.6226(3) 0.0857(2) 0.70338(19) 0.0477(6) Uani 1 1 d . . .
H2 H 0.7073 0.1205 0.7118 0.057 Uiso 1 1 calc R . .
C3 C 0.5721(3) 0.1690(2) 0.5270(2) 0.0519(7) Uani 1 1 d . . .
H3A H 0.5791 0.1204 0.4751 0.062 Uiso 1 1 calc R . .
H3B H 0.6668 0.1986 0.5302 0.062 Uiso 1 1 calc R . .
C4 C 0.4576(3) 0.2641(2) 0.49809(18) 0.0445(6) Uani 1 1 d . . .
C5 C 0.4258(4) 0.3468(2) 0.5586(2) 0.0557(7) Uani 1 1 d . . .
H5 H 0.4655 0.3394 0.6219 0.067 Uiso 1 1 calc R . .
C6 C 0.3351(4) 0.4409(2) 0.52563(19) 0.0537(7) Uani 1 1 d . . .
H6 H 0.3147 0.4960 0.5672 0.064 Uiso 1 1 calc R . .
C7 C 0.2738(3) 0.4544(2) 0.43093(17) 0.0393(6) Uani 1 1 d . . .
C8 C 0.3021(3) 0.3688(2) 0.37264(18) 0.0430(6) Uani 1 1 d . . .
H8 H 0.2600 0.3749 0.3101 0.052 Uiso 1 1 calc R . .
C9 C 0.3916(3) 0.2746(2) 0.40581(19) 0.0452(6) Uani 1 1 d . . .
H9 H 0.4078 0.2176 0.3658 0.054 Uiso 1 1 calc R . .
C10 C 0.1851(3) 0.5597(2) 0.39393(17) 0.0393(6) Uani 1 1 d . . .
C11 C 0.0902(3) 0.6157(2) 0.45683(18) 0.0468(6) Uani 1 1 d . . .
H11 H 0.0809 0.5864 0.5233 0.056 Uiso 1 1 calc R . .
C12 C 0.0089(3) 0.7143(2) 0.42268(18) 0.0462(6) Uani 1 1 d . . .
H12 H -0.0542 0.7498 0.4663 0.055 Uiso 1 1 calc R . .
C13 C 0.0211(3) 0.7600(2) 0.32431(18) 0.0392(6) Uani 1 1 d . . .
C14 C 0.1149(3) 0.7052(2) 0.26163(19) 0.0519(7) Uani 1 1 d . . .
H14 H 0.1239 0.7350 0.1953 0.062 Uiso 1 1 calc R . .
C15 C 0.1962(3) 0.6067(2) 0.29497(19) 0.0506(7) Uani 1 1 d . . .
H15 H 0.2588 0.5716 0.2509 0.061 Uiso 1 1 calc R . .
C16 C -0.0659(3) 0.8677(2) 0.28672(19) 0.0458(6) Uani 1 1 d . . .
H16A H -0.1326 0.8905 0.3390 0.055 Uiso 1 1 calc R . .
H16B H 0.0009 0.9250 0.2700 0.055 Uiso 1 1 calc R . .
C17 C -0.1521(3) 0.9142(2) 0.10855(18) 0.0413(6) Uani 1 1 d . . .
H17 H -0.0950 0.9728 0.0888 0.050 Uiso 1 1 calc R . .
C18 C -0.3028(4) 0.7927(2) 0.1126(2) 0.0647(9) Uani 1 1 d . . .
H18 H -0.3744 0.7505 0.0929 0.078 Uiso 1 1 calc R . .
C19 C 0.3854(3) -0.16108(19) 1.00815(17) 0.0352(5) Uani 1 1 d . . .
C20 C 0.3571(3) -0.28330(19) 1.01938(18) 0.0418(6) Uani 1 1 d . . .
H20A H 0.2904 -0.2972 1.0757 0.050 Uiso 1 1 calc R . .
H20B H 0.4494 -0.3271 1.0354 0.050 Uiso 1 1 calc R . .
C21 C 0.2923(3) -0.32545(18) 0.92857(17) 0.0347(5) Uani 1 1 d . . .
C22 C 0.1703(3) -0.24161(18) 0.88095(17) 0.0342(5) Uani 1 1 d . . .
H22A H 0.0945 -0.2274 0.9307 0.041 Uiso 1 1 calc R . .
H22B H 0.2112 -0.1720 0.8581 0.041 Uiso 1 1 calc R . .
C23 C 0.1015(3) -0.28514(18) 0.79278(17) 0.0351(5) Uani 1 1 d . . .
C24 C 0.2247(3) -0.3102(2) 0.71663(18) 0.0415(6) Uani 1 1 d . . .
H24A H 0.1831 -0.3376 0.6602 0.050 Uiso 1 1 calc R . .
H24B H 0.2689 -0.2422 0.6925 0.050 Uiso 1 1 calc R . .
C25 C 0.3430(3) -0.3962(2) 0.76288(19) 0.0437(6) Uani 1 1 d . . .
H25 H 0.4195 -0.4113 0.7128 0.052 Uiso 1 1 calc R . .
C26 C 0.4105(3) -0.3508(2) 0.84996(18) 0.0390(5) Uani 1 1 d . . .
H26A H 0.4563 -0.2836 0.8257 0.047 Uiso 1 1 calc R . .
H26B H 0.4861 -0.4050 0.8799 0.047 Uiso 1 1 calc R . .
C27 C 0.2214(3) -0.43413(19) 0.96528(19) 0.0428(6) Uani 1 1 d . . .
H27A H 0.2954 -0.4887 0.9965 0.051 Uiso 1 1 calc R . .
H27B H 0.1453 -0.4197 1.0148 0.051 Uiso 1 1 calc R . .
C28 C 0.0342(3) -0.3944(2) 0.8307(2) 0.0455(6) Uani 1 1 d . . .
H28A H -0.0428 -0.3806 0.8797 0.055 Uiso 1 1 calc R . .
H28B H -0.0093 -0.4232 0.7757 0.055 Uiso 1 1 calc R . .
C29 C 0.2731(3) -0.5031(2) 0.8007(2) 0.0498(7) Uani 1 1 d . . .
H29A H 0.2307 -0.5321 0.7453 0.060 Uiso 1 1 calc R . .
H29B H 0.3478 -0.5583 0.8299 0.060 Uiso 1 1 calc R . .
C30 C 0.1541(3) -0.4803(2) 0.8780(2) 0.0449(6) Uani 1 1 d . . .
H30 H 0.1105 -0.5494 0.9024 0.054 Uiso 1 1 calc R . .
C31 C -0.0125(3) -0.1978(2) 0.74011(18) 0.0411(6) Uani 1 1 d . . .
H31A H 0.0390 -0.1368 0.7072 0.049 Uiso 1 1 calc R . .
H31B H -0.0589 -0.2311 0.6888 0.049 Uiso 1 1 calc R . .
C32 C -0.1318(3) -0.1510(2) 0.80708(18) 0.0395(6) Uani 1 1 d . . .
N1 N 0.5673(2) 0.01268(16) 0.77081(15) 0.0409(5) Uani 1 1 d . . .
N2 N 0.4277(3) 0.03909(19) 0.63504(16) 0.0494(5) Uani 1 1 d . . .
N3 N 0.5426(2) 0.10302(16) 0.62262(15) 0.0407(5) Uani 1 1 d . . .
N4 N -0.2460(3) 0.87691(16) 0.05180(15) 0.0455(5) Uani 1 1 d . . .
N5 N -0.2460(3) 0.7776(2) 0.2014(2) 0.0710(8) Uani 1 1 d . . .
N6 N -0.1504(2) 0.85577(16) 0.19865(15) 0.0403(5) Uani 1 1 d . . .
O1 O 0.4757(2) -0.12662(16) 0.94323(13) 0.0531(5) Uani 1 1 d . . .
O2 O 0.3139(2) -0.10287(14) 1.06591(13) 0.0508(5) Uani 1 1 d . . .
O3 O -0.2428(2) -0.20163(15) 0.83128(15) 0.0542(5) Uani 1 1 d . . .
O4 O -0.1187(2) -0.05883(14) 0.83790(14) 0.0501(5) Uani 1 1 d . . .
O5 O 0.1702(16) 0.0266(12) 0.4765(10) 0.264(6) Uani 0.50 1 d PU . .
H5A H 0.1099 -0.0231 0.4830 0.396 Uiso 0.50 1 d PR . .
H5B H 0.1231 0.0903 0.4740 0.396 Uiso 0.50 1 d PR . .
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'
Co Co 0.3494 0.9721 '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'
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
_geom_angle_publ_flag
O1 Co1 O2 119.86(8) . 2_657 ?
O1 Co1 N4 91.53(8) . 1_646 ?
O2 Co1 N4 92.75(8) 2_657 1_646 ?
O1 Co1 N1 86.44(8) . . ?
O2 Co1 N1 85.81(8) 2_657 . ?
N4 Co1 N1 176.50(8) 1_646 . ?
O1 Co1 O4 151.10(8) . 1_655 ?
O2 Co1 O4 88.35(7) 2_657 1_655 ?
N4 Co1 O4 93.34(8) 1_646 1_655 ?
N1 Co1 O4 89.81(8) . 1_655 ?
O1 Co1 O3 92.07(8) . 1_655 ?
O2 Co1 O3 146.75(8) 2_657 1_655 ?
N4 Co1 O3 95.62(8) 1_646 1_655 ?
N1 Co1 O3 87.30(8) . 1_655 ?
O4 Co1 O3 59.12(7) 1_655 1_655 ?
N2 C1 N1 114.6(2) . . ?
N2 C1 H1 122.7 . . ?
N1 C1 H1 122.7 . . ?
N3 C2 N1 111.2(2) . . ?
N3 C2 H2 124.4 . . ?
N1 C2 H2 124.4 . . ?
N3 C3 C4 114.5(2) . . ?
N3 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N3 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C9 118.8(2) . . ?
C5 C4 C3 121.0(2) . . ?
C9 C4 C3 120.0(2) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C7 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C10 121.9(2) . . ?
C6 C7 C10 120.3(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 120.7(2) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C15 117.4(2) . . ?
C11 C10 C7 121.5(2) . . ?
C15 C10 C7 121.1(2) . . ?
C12 C11 C10 121.5(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 C16 120.8(2) . . ?
C12 C13 C16 120.9(2) . . ?
C13 C14 C15 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
N6 C16 C13 111.2(2) . . ?
N6 C16 H16A 109.4 . . ?
C13 C16 H16A 109.4 . . ?
N6 C16 H16B 109.4 . . ?
C13 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 N6 110.0(2) . . ?
N4 C17 H17 125.0 . . ?
N6 C17 H17 125.0 . . ?
N5 C18 N4 112.8(2) . . ?
N5 C18 H18 123.6 . . ?
N4 C18 H18 123.6 . . ?
O1 C19 O2 125.2(2) . . ?
O1 C19 C20 118.7(2) . . ?
O2 C19 C20 116.0(2) . . ?
C19 C20 C21 116.46(19) . . ?
C19 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C26 C21 C22 109.76(19) . . ?
C26 C21 C20 112.1(2) . . ?
C22 C21 C20 111.17(19) . . ?
C26 C21 C27 108.19(19) . . ?
C22 C21 C27 107.41(19) . . ?
C20 C21 C27 108.02(19) . . ?
C23 C22 C21 111.37(18) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 108.24(19) . . ?
C22 C23 C28 108.72(19) . . ?
C24 C23 C28 108.38(19) . . ?
C22 C23 C31 111.43(19) . . ?
C24 C23 C31 107.79(19) . . ?
C28 C23 C31 112.2(2) . . ?
C25 C24 C23 111.3(2) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 108.9(2) . . ?
C24 C25 C29 109.2(2) . . ?
C26 C25 C29 109.6(2) . . ?
C24 C25 H25 109.7 . . ?
C26 C25 H25 109.7 . . ?
C29 C25 H25 109.7 . . ?
C25 C26 C21 110.6(2) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C30 C27 C21 110.6(2) . . ?
C30 C27 H27A 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C30 C28 C23 110.0(2) . . ?
C30 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C30 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C25 110.1(2) . . ?
C30 C29 H29A 109.6 . . ?
C25 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C25 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C27 109.5(2) . . ?
C29 C30 C28 109.5(2) . . ?
C27 C30 C28 109.1(2) . . ?
C29 C30 H30 109.6 . . ?
C27 C30 H30 109.6 . . ?
C28 C30 H30 109.6 . . ?
C32 C31 C23 115.4(2) . . ?
C32 C31 H31A 108.4 . . ?
C23 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C23 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
O3 C32 O4 119.9(2) . . ?
O3 C32 C31 121.1(2) . . ?
O4 C32 C31 119.0(2) . . ?
C2 N1 C1 102.6(2) . . ?
C2 N1 Co1 126.27(18) . . ?
C1 N1 Co1 130.76(17) . . ?
C1 N2 N3 102.4(2) . . ?
C2 N3 N2 109.2(2) . . ?
C2 N3 C3 128.9(2) . . ?
N2 N3 C3 121.5(2) . . ?
C17 N4 C18 103.7(2) . . ?
C17 N4 Co1 131.65(17) . 1_464 ?
C18 N4 Co1 123.62(18) . 1_464 ?
C18 N5 N6 104.3(2) . . ?
C17 N6 N5 109.2(2) . . ?
C17 N6 C16 129.9(2) . . ?
N5 N6 C16 120.9(2) . . ?
C19 O1 Co1 148.46(17) . . ?
C19 O2 Co1 129.86(17) . 2_657 ?
C32 O3 Co1 88.77(15) . 1_455 ?
C32 O4 Co1 92.08(15) . 1_455 ?
H5A O5 H5B 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0197(19) . ?
Co1 O2 2.0485(18) 2_657 ?
Co1 N4 2.131(2) 1_646 ?
Co1 N1 2.156(2) . ?
Co1 O4 2.1605(19) 1_655 ?
Co1 O3 2.2405(19) 1_655 ?
C1 N2 1.317(3) . ?
C1 N1 1.341(3) . ?
C1 H1 0.9300 . ?
C2 N3 1.315(3) . ?
C2 N1 1.316(3) . ?
C2 H2 0.9300 . ?
C3 N3 1.468(3) . ?
C3 C4 1.509(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.380(4) . ?
C4 C9 1.387(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 C10 1.492(3) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.391(4) . ?
C10 C15 1.394(3) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(4) . ?
C13 C16 1.508(3) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N6 1.465(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N4 1.313(3) . ?
C17 N6 1.333(3) . ?
C17 H17 0.9300 . ?
C18 N5 1.307(4) . ?
C18 N4 1.364(3) . ?
C18 H18 0.9300 . ?
C19 O1 1.248(3) . ?
C19 O2 1.250(3) . ?
C19 C20 1.523(3) . ?
C20 C21 1.540(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.531(3) . ?
C21 C22 1.539(3) . ?
C21 C27 1.547(3) . ?
C22 C23 1.534(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.539(3) . ?
C23 C28 1.541(3) . ?
C23 C31 1.541(3) . ?
C24 C25 1.524(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.527(3) . ?
C25 C29 1.527(4) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C30 1.534(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.538(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C31 C32 1.513(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O3 1.248(3) . ?
C32 O4 1.262(3) . ?
N2 N3 1.357(3) . ?
N4 Co1 2.131(2) 1_464 ?
N5 N6 1.345(3) . ?
O2 Co1 2.0485(18) 2_657 ?
O3 Co1 2.2405(19) 1_455 ?
O4 Co1 2.1605(19) 1_455 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8501 . ?
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
_geom_torsion_publ_flag
N3 C3 C4 C5 58.9(4) . . . . ?
N3 C3 C4 C9 -126.7(3) . . . . ?
C9 C4 C5 C6 -3.0(4) . . . . ?
C3 C4 C5 C6 171.5(3) . . . . ?
C4 C5 C6 C7 0.0(5) . . . . ?
C5 C6 C7 C8 2.4(4) . . . . ?
C5 C6 C7 C10 -175.7(3) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C10 C7 C8 C9 176.1(2) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C5 C4 C9 C8 3.5(4) . . . . ?
C3 C4 C9 C8 -171.0(2) . . . . ?
C8 C7 C10 C11 143.9(3) . . . . ?
C6 C7 C10 C11 -38.1(4) . . . . ?
C8 C7 C10 C15 -37.2(4) . . . . ?
C6 C7 C10 C15 140.8(3) . . . . ?
C15 C10 C11 C12 0.3(4) . . . . ?
C7 C10 C11 C12 179.3(2) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.3(4) . . . . ?
C11 C12 C13 C16 -179.5(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C16 C13 C14 C15 179.6(3) . . . . ?
C13 C14 C15 C10 0.1(5) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
C7 C10 C15 C14 -179.2(3) . . . . ?
C14 C13 C16 N6 53.6(3) . . . . ?
C12 C13 C16 N6 -126.6(3) . . . . ?
O1 C19 C20 C21 -62.2(3) . . . . ?
O2 C19 C20 C21 117.6(2) . . . . ?
C19 C20 C21 C26 80.8(3) . . . . ?
C19 C20 C21 C22 -42.4(3) . . . . ?
C19 C20 C21 C27 -160.0(2) . . . . ?
C26 C21 C22 C23 57.5(2) . . . . ?
C20 C21 C22 C23 -177.89(19) . . . . ?
C27 C21 C22 C23 -59.9(2) . . . . ?
C21 C22 C23 C24 -57.4(2) . . . . ?
C21 C22 C23 C28 60.2(3) . . . . ?
C21 C22 C23 C31 -175.72(19) . . . . ?
C22 C23 C24 C25 59.2(2) . . . . ?
C28 C23 C24 C25 -58.5(3) . . . . ?
C31 C23 C24 C25 179.9(2) . . . . ?
C23 C24 C25 C26 -60.5(3) . . . . ?
C23 C24 C25 C29 59.1(3) . . . . ?
C24 C25 C26 C21 59.3(3) . . . . ?
C29 C25 C26 C21 -60.1(3) . . . . ?
C22 C21 C26 C25 -57.9(2) . . . . ?
C20 C21 C26 C25 178.03(19) . . . . ?
C27 C21 C26 C25 59.0(3) . . . . ?
C26 C21 C27 C30 -58.6(3) . . . . ?
C22 C21 C27 C30 59.8(3) . . . . ?
C20 C21 C27 C30 179.8(2) . . . . ?
C22 C23 C28 C30 -59.0(3) . . . . ?
C24 C23 C28 C30 58.4(3) . . . . ?
C31 C23 C28 C30 177.3(2) . . . . ?
C24 C25 C29 C30 -59.6(3) . . . . ?
C26 C25 C29 C30 59.7(3) . . . . ?
C25 C29 C30 C27 -59.2(3) . . . . ?
C25 C29 C30 C28 60.4(3) . . . . ?
C21 C27 C30 C29 59.3(3) . . . . ?
C21 C27 C30 C28 -60.6(3) . . . . ?
C23 C28 C30 C29 -60.2(3) . . . . ?
C23 C28 C30 C27 59.6(3) . . . . ?
C22 C23 C31 C32 -53.4(3) . . . . ?
C24 C23 C31 C32 -172.0(2) . . . . ?
C28 C23 C31 C32 68.7(3) . . . . ?
C23 C31 C32 O3 -82.5(3) . . . . ?
C23 C31 C32 O4 98.1(3) . . . . ?
N3 C2 N1 C1 -0.2(3) . . . . ?
N3 C2 N1 Co1 173.28(17) . . . . ?
N2 C1 N1 C2 0.4(3) . . . . ?
N2 C1 N1 Co1 -172.64(18) . . . . ?
O1 Co1 N1 C2 172.3(2) . . . . ?
O2 Co1 N1 C2 52.0(2) 2_657 . . . ?
N4 Co1 N1 C2 117.8(13) 1_646 . . . ?
O4 Co1 N1 C2 -36.3(2) 1_655 . . . ?
O3 Co1 N1 C2 -95.4(2) 1_655 . . . ?
O1 Co1 N1 C1 -16.1(2) . . . . ?
O2 Co1 N1 C1 -136.5(2) 2_657 . . . ?
N4 Co1 N1 C1 -70.7(13) 1_646 . . . ?
O4 Co1 N1 C1 135.2(2) 1_655 . . . ?
O3 Co1 N1 C1 76.1(2) 1_655 . . . ?
N1 C1 N2 N3 -0.4(3) . . . . ?
N1 C2 N3 N2 -0.1(3) . . . . ?
N1 C2 N3 C3 -173.6(2) . . . . ?
C1 N2 N3 C2 0.3(3) . . . . ?
C1 N2 N3 C3 174.4(2) . . . . ?
C4 C3 N3 C2 -119.6(3) . . . . ?
C4 C3 N3 N2 67.6(3) . . . . ?
N6 C17 N4 C18 0.5(3) . . . . ?
N6 C17 N4 Co1 168.90(18) . . . 1_464 ?
N5 C18 N4 C17 -0.9(4) . . . . ?
N5 C18 N4 Co1 -170.5(2) . . . 1_464 ?
N4 C18 N5 N6 0.9(4) . . . . ?
N4 C17 N6 N5 0.0(3) . . . . ?
N4 C17 N6 C16 -178.9(2) . . . . ?
C18 N5 N6 C17 -0.5(3) . . . . ?
C18 N5 N6 C16 178.5(3) . . . . ?
C13 C16 N6 C17 -125.3(3) . . . . ?
C13 C16 N6 N5 55.9(3) . . . . ?
O2 C19 O1 Co1 62.7(4) . . . . ?
C20 C19 O1 Co1 -117.6(3) . . . . ?
O2 Co1 O1 C19 -67.4(4) 2_657 . . . ?
N4 Co1 O1 C19 26.6(3) 1_646 . . . ?
N1 Co1 O1 C19 -150.5(3) . . . . ?
O4 Co1 O1 C19 126.3(3) 1_655 . . . ?
O3 Co1 O1 C19 122.3(3) 1_655 . . . ?
O1 C19 O2 Co1 -8.8(4) . . . 2_657 ?
C20 C19 O2 Co1 171.54(16) . . . 2_657 ?
O4 C32 O3 Co1 3.6(2) . . . 1_455 ?
C31 C32 O3 Co1 -175.8(2) . . . 1_455 ?
O3 C32 O4 Co1 -3.7(2) . . . 1_455 ?
C31 C32 O4 Co1 175.65(18) . . . 1_455 ?
