#------------------------------------------------------------------------------
#$Date: 2015-07-05 10:50:06 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140075 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513168.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_4513168
loop_
_publ_author_name
'Burneo, Iván'
'Stylianou, Kyriakos C.'
'Rodríguez-Hermida, Sabina'
'Juanhuix, Jordi'
'Fontrodona, Xavier'
'Imaz, Inhar'
'Maspoch, Daniel'
_publ_section_title
;
 Two New Adenine-Based Co(II) Coordination Polymers: Synthesis, Crystal
 Structure, Coordination Modes, and Reversible Hydrochromic Behavior
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3182
_journal_paper_doi               10.1021/acs.cgd.5b00218
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C78 H48 Co3 N10 O24'
_chemical_formula_weight         1686.05
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.770
_cell_length_b                   17.330
_cell_length_c                   22.710
_cell_measurement_temperature    100(2)
_cell_volume                     3775.752
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.862
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79474
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55015
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        28.479
_diffrn_reflns_theta_max         33.822
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_description       prism
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.963
_refine_diff_density_min         -2.701
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       0.114(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.403
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9365
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      2.408
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4527
_refine_ls_wR_factor_ref         0.4673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8495
_reflns_number_total             9365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00218_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4513168--4513169.cif.'
_cod_original_cell_volume        3775.8
_cod_database_code               4513168
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.0000 0.0000 0.0000 0.0869(5) Uani 1 2 d S . P
Co2A Co 0.59406(19) -0.48770(6) 0.35284(6) 0.0513(4) Uani 0.55 1 d . . P
Co2B Co 0.52801(17) -0.47851(7) 0.34185(6) 0.0422(4) Uani 0.45 1 d . . P
O1A O 0.9627(8) -0.0531(3) 0.0769(2) 0.0588(13) Uani 0.7 1 d . . P
O1B O 0.9016(10) -0.0652(5) 0.0683(5) 0.0333(18) Uani 0.3 1 d . . P
O2A O 1.044(3) -0.099(2) 0.1677(16) 0.084(9) Uani 0.25 1 d . . P
O2B O 0.9872(10) -0.1012(3) 0.1648(3) 0.069(2) Uani 0.75 1 d . . P
O3A O 0.7749(16) -0.5226(9) 0.3089(7) 0.067(3) Uani 0.48 1 d . . P
O3B O 0.7264(15) -0.5221(9) 0.3117(6) 0.071(3) Uani 0.52 1 d . . P
O4 O 0.5875(5) -0.4465(2) 0.26281(15) 0.0751(10) Uani 1 1 d . . .
O5A O 0.8442(9) 0.1028(4) 0.1121(3) 0.0814(19) Uani 0.7 1 d . . P
O5B O 0.7618(13) 0.0891(5) 0.0955(5) 0.050(2) Uani 0.3 1 d . . P
O6A O 0.9061(8) 0.1023(4) 0.0225(3) 0.0734(19) Uani 0.8 1 d . . P
O6B O 0.8515(18) 0.0897(12) 0.0150(9) 0.040(4) Uani 0.2 1 d . . P
O7 O 0.1620(13) 0.2521(5) 0.2256(5) 0.181(5) Uani 1 1 d . . .
H7 H 0.1191 0.2415 0.2534 0.271 Uiso 1 1 calc R U .
O8 O 0.1799(6) 0.3640(4) 0.2727(2) 0.1138(18) Uani 1 1 d . . .
N3 N 1.1898 0.0305 0.0544 0.0916(17) Uani 1 1 d . U .
N9 N 1.1076 0.0563 0.1486 0.143(4) Uani 1 1 d . . .
N7 N 1.2999(10) 0.1053(4) 0.1941(5) 0.132(2) Uani 1 1 d . . .
H71 H 1.3620 0.1289 0.2213 0.159 Uiso 1 1 calc R U .
N6 N 1.5580(12) 0.1148(6) 0.1315(5) 0.146(3) Uani 1 1 d . . .
H61 H 1.5825 0.1411 0.1650 0.175 Uiso 1 1 calc R U .
H62 H 1.6183 0.1075 0.1078 0.175 Uiso 1 1 calc R U .
N1 N 1.4304 0.0682 0.0615 0.182(6) Uani 1 1 d . U .
C1 C 1.1989 0.0539 0.1084 0.110(3) Uani 1 1 d . . .
C2 C 1.1843 0.0878 0.2026 0.137(4) Uani 1 1 d . . .
H2 H 1.1512 0.0941 0.2391 0.164 Uiso 1 1 calc R U .
C3 C 1.3263 0.0844 0.1362 0.132(4) Uani 1 1 d . . .
C4 C 1.4200 0.0841 0.1157 0.132(2) Uani 1 1 d . U .
C5 C 1.3107 0.0370 0.0308 0.127(4) Uani 1 1 d . U .
H5 H 1.3093 0.0187 -0.0087 0.152 Uiso 1 1 calc R U .
C6 C 0.9741(7) -0.1145(2) 0.1107(2) 0.0780(16) Uani 1 1 d . . .
C7 C 0.9832(5) -0.1936(2) 0.08806(17) 0.0614(10) Uani 1 1 d . . .
C8 C 1.0462(4) -0.2514(2) 0.12624(15) 0.0543(8) Uani 1 1 d . . .
H8 H 1.0879 -0.2389 0.1664 0.065 Uiso 1 1 calc R U .
C9 C 0.9238(5) -0.2124(3) 0.02891(17) 0.0649(11) Uani 1 1 d . . .
H9 H 0.8819 -0.1733 0.0021 0.078 Uiso 1 1 calc R U .
C10 C 1.0489(4) -0.32682(19) 0.10662(16) 0.0508(8) Uani 1 1 d . . .
H10 H 1.0914 -0.3658 0.1334 0.061 Uiso 1 1 calc R U .
C11 C 0.9261(5) -0.2881(3) 0.00934(16) 0.0603(9) Uani 1 1 d . . .
H11 H 0.8838 -0.3007 -0.0307 0.072 Uiso 1 1 calc R U .
C12 C 0.9895(3) -0.34571(19) 0.04770(15) 0.0452(7) Uani 1 1 d . . .
C13 C 0.9911(3) -0.42558(19) 0.02458(15) 0.0439(7) Uani 1 1 d . . .
C14 C 0.9530(3) -0.49059(19) 0.05456(16) 0.0443(7) Uani 1 1 d . . .
C15 C 0.8924(3) -0.48581(18) 0.10984(15) 0.0428(7) Uani 1 1 d . . .
C16 C 0.7765(3) -0.4392(2) 0.11128(14) 0.0457(7) Uani 1 1 d . . .
H16 H 0.7403 -0.4073 0.0780 0.055 Uiso 1 1 calc R U .
C17 C 0.9456(5) -0.5298(3) 0.16017(19) 0.0591(9) Uani 1 1 d . . .
H17 H 1.0261 -0.5605 0.1601 0.071 Uiso 1 1 calc R U .
C18 C 0.8852(5) -0.5300(3) 0.20994(19) 0.0608(9) Uani 1 1 d . . .
H18 H 0.9229 -0.5615 0.2433 0.073 Uiso 1 1 calc R U .
C19 C 0.7140(4) -0.4396(2) 0.16133(16) 0.0532(8) Uani 1 1 d . . .
H19 H 0.6332 -0.4092 0.1614 0.064 Uiso 1 1 calc R U .
C20 C 0.7688(4) -0.4843(2) 0.21173(16) 0.0519(8) Uani 1 1 d . . .
C21 C 0.7012(7) -0.4838(2) 0.2643(2) 0.0683(12) Uani 1 1 d . . .
C22 C 0.9648(3) -0.5632(2) 0.03003(16) 0.0475(7) Uani 1 1 d . . .
H22 H 0.9420 -0.6072 0.0512 0.057 Uiso 1 1 calc R U .
C23 C 0.5946(3) 0.47064(19) -0.03120(16) 0.0451(7) Uani 1 1 d . . .
H23 H 0.6608 0.4505 -0.0529 0.054 Uiso 1 1 calc R U .
C24 C 0.5589(3) 0.42611(17) 0.01456(15) 0.0433(7) Uani 1 1 d . . .
C25 C 0.6292(3) 0.34956(19) 0.02664(16) 0.0478(7) Uani 1 1 d . . .
C26 C 0.6901(4) 0.32678(19) 0.08452(15) 0.0472(7) Uani 1 1 d . . .
H26 H 0.6852 0.3599 0.1174 0.057 Uiso 1 1 calc R U .
C27 C 0.6450(5) 0.3020(2) -0.02072(18) 0.0597(9) Uani 1 1 d . . .
H27 H 0.6082 0.3179 -0.0606 0.072 Uiso 1 1 calc R U .
C28 C 0.7141(7) 0.2312(3) -0.0110(2) 0.0752(14) Uani 1 1 d . . .
H28 H 0.7235 0.1993 -0.0440 0.090 Uiso 1 1 calc R U .
C29 C 0.7584(4) 0.2559(2) 0.09478(17) 0.0579(9) Uani 1 1 d . . .
H29 H 0.7978 0.2404 0.1345 0.070 Uiso 1 1 calc R U .
C30 C 0.7683(6) 0.2080(2) 0.0465(2) 0.0701(13) Uani 1 1 d . . .
C31A C 0.7858(14) 0.1211(10) 0.0490(8) 0.021(3) Uani 0.15 1 d . . P
C31B C 0.8489(10) 0.1323(4) 0.0600(3) 0.0715(18) Uani 0.85 1 d . . P
C32 C 0.4624(3) 0.45581(18) 0.04701(14) 0.0433(7) Uani 1 1 d . . .
C33 C 0.4093(3) 0.4156(2) 0.09639(16) 0.0475(7) Uani 1 1 d . . .
C34 C 0.3688(4) 0.3391(2) 0.09281(19) 0.0567(8) Uani 1 1 d . . .
H34 H 0.3848 0.3082 0.0602 0.068 Uiso 1 1 calc R U .
C35 C 0.3912(4) 0.4582(3) 0.14723(18) 0.0578(9) Uani 1 1 d . . .
H35 H 0.4230 0.5100 0.1515 0.069 Uiso 1 1 calc R U .
C36 C 0.3047(5) 0.3072(3) 0.1368(3) 0.0686(11) Uani 1 1 d . . .
H36 H 0.2745 0.2551 0.1333 0.082 Uiso 1 1 calc R U .
C37 C 0.3284(5) 0.4262(3) 0.1908(2) 0.0689(11) Uani 1 1 d . . .
H37 H 0.3156 0.4561 0.2244 0.083 Uiso 1 1 calc R U .
C38 C 0.2843(4) 0.3509(3) 0.1857(2) 0.0666(11) Uani 1 1 d . . .
C39 C 0.2044(6) 0.3207(4) 0.2312(3) 0.0808(14) Uani 1 1 d . . .
O1W O 0.8480(10) -0.1869(5) 0.2465(5) 0.159(3) Uani 1 1 d . . .
O2W O 1.5525(10) 0.1750(5) 0.2547(3) 0.145(3) Uani 1 1 d . . .
O3W O -0.049(2) 0.2035(8) 0.2734(10) 0.366(15) Uani 1 1 d . . .
O4W O 1.4237(16) 0.0995(9) -0.0936(4) 0.201(5) Uani 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
O1A Co1 O1A 180.0 3_755 .
O1A Co1 N3 96.2(2) 3_755 .
O1A Co1 N3 83.8(2) . .
O1A Co1 N3 83.8(2) 3_755 3_755
O1A Co1 N3 96.2(2) . 3_755
N3 Co1 N3 180.0 . 3_755
O1A Co1 O6A 89.2(2) 3_755 .
O1A Co1 O6A 90.8(2) . .
N3 Co1 O6A 91.3(2) . .
N3 Co1 O6A 88.7(2) 3_755 .
O1A Co1 O6A 90.8(2) 3_755 3_755
O1A Co1 O6A 89.2(2) . 3_755
N3 Co1 O6A 88.7(2) . 3_755
N3 Co1 O6A 91.3(2) 3_755 3_755
O6A Co1 O6A 180.0 . 3_755
O1A Co1 O6B 92.5(6) 3_755 .
O1A Co1 O6B 87.5(6) . .
N3 Co1 O6B 105.5(4) . .
N3 Co1 O6B 74.5(4) 3_755 .
O6A Co1 O6B 15.1(4) . .
O6A Co1 O6B 164.9(4) 3_755 .
O1A Co1 O6B 87.5(6) 3_755 3_755
O1A Co1 O6B 92.5(6) . 3_755
N3 Co1 O6B 74.5(4) . 3_755
N3 Co1 O6B 105.5(4) 3_755 3_755
O6A Co1 O6B 164.9(4) . 3_755
O6A Co1 O6B 15.1(4) 3_755 3_755
O6B Co1 O6B 180.0 . 3_755
O1A Co1 O1B 164.3(3) 3_755 .
O1A Co1 O1B 15.7(3) . .
N3 Co1 O1B 99.5(3) . .
N3 Co1 O1B 80.5(3) 3_755 .
O6A Co1 O1B 89.6(3) . .
O6A Co1 O1B 90.4(3) 3_755 .
O6B Co1 O1B 82.5(6) . .
O6B Co1 O1B 97.5(6) 3_755 .
O1A Co1 O1B 15.7(3) 3_755 3_755
O1A Co1 O1B 164.3(3) . 3_755
N3 Co1 O1B 80.5(3) . 3_755
N3 Co1 O1B 99.5(3) 3_755 3_755
O6A Co1 O1B 90.4(3) . 3_755
O6A Co1 O1B 89.6(3) 3_755 3_755
O6B Co1 O1B 97.5(6) . 3_755
O6B Co1 O1B 82.5(6) 3_755 3_755
O1B Co1 O1B 180.0 . 3_755
Co2B Co2A O5A 100.2(4) . 2_645
Co2B Co2A O3B 127.9(5) . .
O5A Co2A O3B 107.3(5) 2_645 .
Co2B Co2A N9 21.62(15) . 2_645
O5A Co2A N9 85.7(3) 2_645 2_645
O3B Co2A N9 149.1(5) . 2_645
Co2B Co2A O1A 92.1(3) . 2_645
O5A Co2A O1A 104.2(2) 2_645 2_645
O3B Co2A O1A 121.5(5) . 2_645
N9 Co2A O1A 80.1(2) 2_645 2_645
Co2B Co2A O5B 123.5(4) . 2_645
O5A Co2A O5B 23.4(3) 2_645 2_645
O3B Co2A O5B 91.6(6) . 2_645
N9 Co2A O5B 107.6(3) 2_645 2_645
O1A Co2A O5B 99.2(3) 2_645 2_645
Co2B Co2A O2B 81.4(3) . 2_645
O5A Co2A O2B 164.6(2) 2_645 2_645
O3B Co2A O2B 83.0(5) . 2_645
N9 Co2A O2B 91.0(3) 2_645 2_645
O1A Co2A O2B 60.4(2) 2_645 2_645
O5B Co2A O2B 150.2(4) 2_645 2_645
Co2B Co2A O4 73.3(2) . .
O5A Co2A O4 94.5(2) 2_645 .
O3B Co2A O4 61.4(5) . .
N9 Co2A O4 90.31(13) 2_645 .
O1A Co2A O4 158.2(2) 2_645 .
O5B Co2A O4 102.4(3) 2_645 .
O2B Co2A O4 100.6(2) 2_645 .
Co2B Co2A O1B 108.3(3) . 2_645
O5A Co2A O1B 102.3(3) 2_645 2_645
O3B Co2A O1B 107.8(5) . 2_645
N9 Co2A O1B 96.1(2) 2_645 2_645
O1A Co2A O1B 16.33(19) 2_645 2_645
O5B Co2A O1B 91.4(4) 2_645 2_645
O2B Co2A O1B 63.0(3) 2_645 2_645
O4 Co2A O1B 162.4(2) . 2_645
Co2B Co2A O3A 132.8(5) . .
O5A Co2A O3A 101.7(5) 2_645 .
O3B Co2A O3A 6.2(9) . .
N9 Co2A O3A 153.2(5) 2_645 .
O1A Co2A O3A 121.8(5) 2_645 .
O5B Co2A O3A 85.4(5) 2_645 .
O2B Co2A O3A 88.0(4) 2_645 .
O4 Co2A O3A 63.7(5) . .
O1B Co2A O3A 107.1(5) 2_645 .
Co2B Co2A O2A 69.1(8) . 2_645
O5A Co2A O2A 158.4(8) 2_645 2_645
O3B Co2A O2A 93.7(9) . 2_645
N9 Co2A O2A 78.2(7) 2_645 2_645
O1A Co2A O2A 59.1(9) 2_645 2_645
O5B Co2A O2A 156.9(9) 2_645 2_645
O2B Co2A O2A 12.8(8) 2_645 2_645
O4 Co2A O2A 99.9(9) . 2_645
O1B Co2A O2A 65.6(9) 2_645 2_645
O3A Co2A O2A 99.1(8) . 2_645
Co2B Co2A C21 102.8(2) . .
O5A Co2A C21 100.39(19) 2_645 .
O3B Co2A C21 29.9(5) . .
N9 Co2A C21 121.56(16) 2_645 .
O1A Co2A C21 148.4(2) 2_645 .
O5B Co2A C21 95.5(3) 2_645 .
O2B Co2A C21 94.2(2) 2_645 .
O4 Co2A C21 31.62(18) . .
O1B Co2A C21 137.1(2) 2_645 .
O3A Co2A C21 32.1(5) . .
O2A Co2A C21 100.3(8) 2_645 .
Co2A Co2B N9 149.0(2) . 2_645
Co2A Co2B O5A 61.1(3) . 2_645
N9 Co2B O5A 96.8(3) 2_645 2_645
Co2A Co2B O4 88.7(2) . .
N9 Co2B O4 114.63(15) 2_645 .
O5A Co2B O4 90.87(19) 2_645 .
Co2A Co2B O2B 80.7(3) . 2_645
N9 Co2B O2B 111.0(3) 2_645 2_645
O5A Co2B O2B 138.9(4) 2_645 2_645
O4 Co2B O2B 103.5(2) . 2_645
Co2A Co2B O2A 94.5(8) . 2_645
N9 Co2B O2A 97.0(7) 2_645 2_645
O5A Co2B O2A 149.3(9) 2_645 2_645
O4 Co2B O2A 107.8(9) . 2_645
O2B Co2B O2A 14.3(7) 2_645 2_645
Co2A Co2B O1A 70.6(2) . 2_645
N9 Co2B O1A 90.71(19) 2_645 2_645
O5A Co2B O1A 92.9(2) 2_645 2_645
O4 Co2B O1A 153.7(2) . 2_645
O2B Co2B O1A 58.4(2) 2_645 2_645
O2A Co2B O1A 59.7(9) 2_645 2_645
Co2A Co2B O3B 38.9(4) . .
N9 Co2B O3B 170.4(4) 2_645 .
O5A Co2B O3B 84.9(5) 2_645 .
O4 Co2B O3B 55.8(4) . .
O2B Co2B O3B 72.8(4) 2_645 .
O2A Co2B O3B 86.0(8) 2_645 .
O1A Co2B O3B 98.7(4) 2_645 .
Co2A Co2B C2 164.59(19) . 2_645
N9 Co2B C2 33.15(4) 2_645 2_645
O5A Co2B C2 106.3(3) 2_645 2_645
O4 Co2B C2 82.50(13) . 2_645
O2B Co2B C2 113.6(3) 2_645 2_645
O2A Co2B C2 100.3(8) 2_645 2_645
O1A Co2B C2 121.1(2) 2_645 2_645
O3B Co2B C2 137.3(4) . 2_645
O1B O1A C6 83.1(12) . .
O1B O1A Co1 101.2(12) . .
C6 O1A Co1 148.4(4) . .
O1B O1A Co2A 92.6(11) . 2_655
C6 O1A Co2A 89.9(3) . 2_655
Co1 O1A Co2A 120.8(3) . 2_655
O1B O1A Co2B 109.8(11) . 2_655
C6 O1A Co2B 90.0(3) . 2_655
Co1 O1A Co2B 117.0(3) . 2_655
Co2A O1A Co2B 17.28(6) 2_655 2_655
O1A O1B C6 70.0(12) . .
O1A O1B Co2A 71.1(11) . 2_655
C6 O1B Co2A 83.3(5) . 2_655
O1A O1B Co1 63.1(10) . .
C6 O1B Co1 123.9(6) . .
Co2A O1B Co1 107.6(3) 2_655 .
O2B O2A C6 64(4) . .
O2B O2A Co2B 76(4) . 2_655
C6 O2A Co2B 89.9(17) . 2_655
O2B O2A Co2A 60(4) . 2_655
C6 O2A Co2A 78.9(15) . 2_655
Co2B O2A Co2A 16.4(2) 2_655 2_655
O2A O2B C6 92(4) . .
O2A O2B Co2A 107(4) . 2_655
C6 O2B Co2A 91.1(4) . 2_655
O2A O2B Co2B 90(4) . 2_655
C6 O2B Co2B 97.0(4) . 2_655
Co2A O2B Co2B 17.96(6) 2_655 2_655
C21 O3A Co2A 81.1(7) . .
C21 O3B Co2A 103.0(9) . .
C21 O3B Co2B 92.5(8) . .
Co2A O3B Co2B 13.19(15) . .
C21 O4 Co2B 103.1(3) . .
C21 O4 Co2A 86.5(3) . .
Co2B O4 Co2A 17.99(4) . .
O5B O5A C31B 84.3(9) . .
O5B O5A C31A 58.1(9) . .
C31B O5A C31A 26.2(5) . .
O5B O5A Co2A 99.3(9) . 2_655
C31B O5A Co2A 132.6(4) . 2_655
C31A O5A Co2A 130.6(8) . 2_655
O5B O5A Co2B 118.0(9) . 2_655
C31B O5A Co2B 128.2(5) . 2_655
C31A O5A Co2B 137.4(7) . 2_655
Co2A O5A Co2B 18.78(8) 2_655 2_655
O5A O5B C31A 86.5(11) . .
O5A O5B C31B 60.6(8) . .
C31A O5B C31B 25.9(6) . .
O5A O5B Co2A 57.3(7) . 2_655
C31A O5B Co2A 122.2(9) . 2_655
C31B O5B Co2A 103.2(7) . 2_655
O6B O6A C31B 81(3) . .
O6B O6A C31A 55(3) . .
C31B O6A C31A 26.3(7) . .
O6B O6A Co1 92(3) . .
C31B O6A Co1 143.9(5) . .
C31A O6A Co1 135.5(8) . .
O6A O6B C31A 102(3) . .
O6A O6B C31B 72(2) . .
C31A O6B C31B 30.3(8) . .
O6A O6B Co1 73(3) . .
C31A O6B Co1 148.7(17) . .
C31B O6B Co1 130.7(13) . .
C1 N3 C5 115.7 . .
C1 N3 Co1 122.6 . .
C5 N3 Co1 121.1 . .
C1 N9 C2 106.3 . .
C1 N9 Co2B 140.40(5) . 2_655
C2 N9 Co2B 111.32(5) . 2_655
C1 N9 Co2A 133.74(3) . 2_655
C2 N9 Co2A 119.42(3) . 2_655
Co2B N9 Co2A 9.35(6) 2_655 2_655
C2 N7 C3 114.5(7) . .
C4 N1 C5 111.2 . .
N3 C1 C3 116.8 . .
N3 C1 N9 134.6 . .
C3 C1 N9 108.6 . .
N7 C2 N9 108.1(5) . .
N7 C2 Co2B 143.0(5) . 2_655
N9 C2 Co2B 35.53(3) . 2_655
C4 C3 C1 123.3 . .
C4 C3 N7 134.1(4) . .
C1 C3 N7 102.3(4) . .
C3 C4 N1 129.0 . .
C3 C4 N6 135.2(3) . .
N1 C4 N6 94.5(4) . .
N1 C5 N3 123.2 . .
O2B C6 O1A 114.6(5) . .
O2B C6 O2A 23.4(11) . .
O1A C6 O2A 111.7(15) . .
O2B C6 O1B 121.6(6) . .
O1A C6 O1B 26.9(3) . .
O2A C6 O1B 129.7(15) . .
O2B C6 C7 121.3(4) . .
O1A C6 C7 123.9(4) . .
O2A C6 C7 117.3(14) . .
O1B C6 C7 112.9(6) . .
O2B C6 Co2A 59.1(3) . 2_655
O1A C6 Co2A 58.4(3) . 2_655
O2A C6 Co2A 68.3(14) . 2_655
O1B C6 Co2A 63.3(4) . 2_655
C7 C6 Co2A 167.9(5) . 2_655
C8 C7 C9 119.0(3) . .
C8 C7 C6 120.1(4) . .
C9 C7 C6 120.8(4) . .
C10 C8 C7 120.9(3) . .
C11 C9 C7 120.0(3) . .
C8 C10 C12 120.1(3) . .
C9 C11 C12 120.7(3) . .
C11 C12 C10 119.2(3) . .
C11 C12 C13 118.8(3) . .
C10 C12 C13 122.0(3) . .
C22 C13 C14 118.2(3) 3_745 .
C22 C13 C12 117.9(3) 3_745 .
C14 C13 C12 123.8(3) . .
C22 C14 C13 118.9(3) . .
C22 C14 C15 117.7(3) . .
C13 C14 C15 123.3(3) . .
C17 C15 C16 118.4(3) . .
C17 C15 C14 121.1(3) . .
C16 C15 C14 120.4(3) . .
C19 C16 C15 120.1(3) . .
C18 C17 C15 121.8(4) . .
C17 C18 C20 120.2(4) . .
C16 C19 C20 120.8(3) . .
C18 C20 C19 118.6(3) . .
C18 C20 C21 121.5(4) . .
C19 C20 C21 119.9(4) . .
O3B C21 O4 108.6(6) . .
O3B C21 O3A 21.8(6) . .
O4 C21 O3A 128.7(6) . .
O3B C21 C20 130.7(7) . .
O4 C21 C20 120.2(4) . .
O3A C21 C20 111.1(6) . .
O3B C21 Co2A 47.1(6) . .
O4 C21 Co2A 61.9(2) . .
O3A C21 Co2A 66.9(4) . .
C20 C21 Co2A 177.7(4) . .
C14 C22 C13 122.9(3) . 3_745
C24 C23 C32 123.3(3) . 3_665
C23 C24 C32 118.6(3) . .
C23 C24 C25 117.3(3) . .
C32 C24 C25 124.1(3) . .
C27 C25 C26 118.2(3) . .
C27 C25 C24 120.0(3) . .
C26 C25 C24 121.6(3) . .
C25 C26 C29 120.8(3) . .
C25 C27 C28 121.4(4) . .
C30 C28 C27 119.7(4) . .
C30 C29 C26 119.6(3) . .
C28 C30 C29 120.2(3) . .
C28 C30 C31A 110.3(8) . .
C29 C30 C31A 125.9(8) . .
C28 C30 C31B 122.2(4) . .
C29 C30 C31B 117.5(4) . .
C31A C30 C31B 24.6(5) . .
C31B C31A O6B 78.6(17) . .
C31B C31A O5B 97(2) . .
O6B C31A O5B 122.7(17) . .
C31B C31A O6A 56.2(14) . .
O6B C31A O6A 22.6(8) . .
O5B C31A O6A 122.9(13) . .
C31B C31A O5A 61.6(17) . .
O6B C31A O5A 111.4(15) . .
O5B C31A O5A 35.5(7) . .
O6A C31A O5A 99.1(10) . .
C31B C31A C30 79.0(17) . .
O6B C31A C30 119.1(15) . .
O5B C31A C30 115.7(13) . .
O6A C31A C30 107.5(10) . .
O5A C31A C30 105.7(11) . .
C31A C31B O6A 97.5(19) . .
C31A C31B O6B 71(2) . .
O6A C31B O6B 26.5(7) . .
C31A C31B O5A 92.2(19) . .
O6A C31B O5A 124.6(6) . .
O6B C31B O5A 121.1(11) . .
C31A C31B O5B 57.1(18) . .
O6A C31B O5B 123.4(7) . .
O6B C31B O5B 104.2(11) . .
O5A C31B O5B 35.1(5) . .
C31A C31B C30 76.3(17) . .
O6A C31B C30 120.7(5) . .
O6B C31B C30 115.1(11) . .
O5A C31B C30 114.6(4) . .
O5B C31B C30 102.5(6) . .
C24 C32 C23 118.1(3) . 3_665
C24 C32 C33 126.0(3) . .
C23 C32 C33 115.8(3) 3_665 .
C34 C33 C35 118.1(4) . .
C34 C33 C32 122.6(3) . .
C35 C33 C32 119.1(3) . .
C33 C34 C36 120.1(4) . .
C37 C35 C33 121.4(4) . .
C34 C36 C38 120.7(4) . .
C38 C37 C35 119.9(5) . .
C37 C38 C36 119.7(4) . .
C37 C38 C39 118.0(5) . .
C36 C38 C39 122.2(5) . .
O7 C39 O8 122.0(6) . .
O7 C39 C38 117.7(6) . .
O8 C39 C38 120.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1A 2.067(5) 3_755
Co1 O1A 2.067(5) .
Co1 N3 2.0914 .
Co1 N3 2.0914 3_755
Co1 O6A 2.103(6) .
Co1 O6A 2.103(6) 3_755
Co1 O6B 2.20(2) .
Co1 O6B 2.20(2) 3_755
Co1 O1B 2.274(8) .
Co1 O1B 2.274(8) 3_755
Co2A Co2B 0.6657(13) .
Co2A O5A 1.810(5) 2_645
Co2A O3B 1.833(11) .
Co2A N9 2.1075(17) 2_645
Co2A O1A 2.114(5) 2_645
Co2A O5B 2.123(11) 2_645
Co2A O2B 2.131(6) 2_645
Co2A O4 2.155(3) .
Co2A O1B 2.232(10) 2_645
Co2A O3A 2.269(10) .
Co2A O2A 2.35(3) 2_645
Co2A C21 2.438(4) .
Co2B N9 1.5087(16) 2_645
Co2B O5A 2.036(6) 2_645
Co2B O4 2.065(3) .
Co2B O2B 2.135(5) 2_645
Co2B O2A 2.20(3) 2_645
Co2B O1A 2.240(5) 2_645
Co2B O3B 2.302(12) .
Co2B C2 2.4186(17) 2_645
O1A O1B 0.628(8) .
O1A C6 1.304(6) .
O1A Co2A 2.114(5) 2_655
O1A Co2B 2.240(5) 2_655
O1B C6 1.378(11) .
O1B Co2A 2.233(10) 2_655
O2A O2B 0.54(3) .
O2A C6 1.37(3) .
O2A Co2B 2.20(3) 2_655
O2A Co2A 2.35(3) 2_655
O2B C6 1.232(9) .
O2B Co2A 2.131(6) 2_655
O2B Co2B 2.135(5) 2_655
O3A C21 1.311(19) .
O3B C21 1.248(14) .
O4 C21 1.281(7) .
O5A O5B 0.856(11) .
O5A C31B 1.296(7) .
O5A C31A 1.472(19) .
O5A Co2A 1.810(5) 2_655
O5A Co2B 2.036(6) 2_655
O5B C31A 1.25(2) .
O5B C31B 1.480(12) .
O5B Co2A 2.123(11) 2_655
O6A O6B 0.571(14) .
O6A C31B 1.220(8) .
O6A C31A 1.455(16) .
O6B C31A 1.22(3) .
O6B C31B 1.27(2) .
O7 C39 1.258(10) .
O8 C39 1.262(9) .
N3 C1 1.2792 .
N3 C5 1.3901 .
N9 C1 1.3923 .
N9 C2 1.4198 .
N9 Co2B 1.5087(16) 2_655
N9 Co2A 2.1075(17) 2_655
N7 C2 1.220(11) .
N7 C3 1.433(11) .
N6 C4 1.431(12) .
N1 C4 1.2833 .
N1 C5 1.3560 .
C1 C3 1.3897 .
C2 Co2B 2.4186(17) 2_655
C3 C4 1.1031 .
C6 C7 1.473(5) .
C6 Co2A 2.482(4) 2_655
C7 C8 1.390(5) .
C7 C9 1.397(6) .
C8 C10 1.383(4) .
C9 C11 1.386(6) .
C10 C12 1.393(5) .
C11 C12 1.392(5) .
C12 C13 1.482(4) .
C13 C22 1.401(4) 3_745
C13 C14 1.403(5) .
C14 C22 1.390(4) .
C14 C15 1.488(4) .
C15 C17 1.390(5) .
C15 C16 1.397(4) .
C16 C19 1.388(4) .
C17 C18 1.370(6) .
C18 C20 1.392(6) .
C19 C20 1.402(5) .
C20 C21 1.469(5) .
C22 C13 1.401(4) 3_745
C23 C24 1.391(5) .
C23 C32 1.410(4) 3_665
C24 C32 1.400(4) .
C24 C25 1.495(4) .
C25 C27 1.386(5) .
C25 C26 1.394(5) .
C26 C29 1.396(4) .
C27 C28 1.398(5) .
C28 C30 1.373(7) .
C29 C30 1.394(6) .
C30 C31A 1.516(17) .
C30 C31B 1.532(6) .
C31A C31B 0.650(12) .
C32 C23 1.410(4) 3_665
C32 C33 1.494(5) .
C33 C34 1.382(5) .
C33 C35 1.409(6) .
C34 C36 1.389(6) .
C35 C37 1.376(6) .
C36 C38 1.390(8) .
C37 C38 1.372(8) .
C38 C39 1.501(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O3W 0.84 1.90 2.640(11) 146.1 .
N7 H71 O2W 0.88 2.04 2.856(13) 154.8 .
N6 H61 O2W 0.88 2.19 2.995(13) 151.6 .
N6 H62 O5A 0.88 2.19 2.921(12) 139.8 1_655
N6 H62 O5B 0.88 1.51 2.335(13) 153.4 1_655
C2 H2 O4 0.95 2.43 2.968(4) 115.7 2_655
O7 H7 O3W 0.84 1.90 2.640(11) 146.1 .
N7 H71 O2W 0.88 2.04 2.856(13) 154.8 .
N6 H61 O2W 0.88 2.19 2.995(13) 151.6 .
N6 H62 O5A 0.88 2.19 2.921(12) 139.8 1_655
N6 H62 O5B 0.88 1.51 2.335(13) 153.4 1_655
C2 H2 O4 0.95 2.43 2.968(4) 115.7 2_655
