#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504202.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_4504202
loop_
_publ_author_name
'Liu, Cai-Ming'
'Gao, Song'
'Zhang, De-Qing'
'Zhu, Dao-Ben'
_publ_section_title
;
 Three-Dimensional Eight- or Four-Connected Metal−Organic
 Frameworks Tuned by Hydrothermal Temperatures
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1312
_journal_paper_doi               10.1021/cg0700216
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C68 H52 Co3 N10 O21'
_chemical_formula_weight         1521.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.293(4)
_cell_length_b                   7.1590(10)
_cell_length_c                   22.218(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3270.4(11)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP Area Detector'
_diffrn_measurement_method       Oscillation
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11062
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.2565
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      Empirical
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0739
_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)+(0.0842P)²+5.4433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                4799
_reflns_number_total             6880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0700216si20070108_015728.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'psi scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3270.4(10)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4504202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.42208(3) 0.33541(9) 0.26797(3) 0.03304(19) Uani 1 1 d .
Co2 Co 0.0000 -0.63357(14) 0.2500 0.0390(3) Uani 1 2 d S
C1 C 0.3514(3) -0.0173(8) 0.2856(3) 0.0541(14) Uani 1 1 d .
H1A H 0.3936 -0.0638 0.2935 0.065 Uiso 1 1 calc R
C2 C 0.3019(3) -0.1406(8) 0.2829(3) 0.0546(15) Uani 1 1 d .
H2A H 0.3107 -0.2672 0.2897 0.066 Uiso 1 1 calc R
C3 C 0.2385(2) -0.0761(8) 0.2701(2) 0.0441(12) Uani 1 1 d .
C4 C 0.2293(3) 0.1127(8) 0.2624(3) 0.0578(16) Uani 1 1 d .
H4B H 0.1878 0.1636 0.2549 0.069 Uiso 1 1 calc R
C5 C 0.2822(3) 0.2257(9) 0.2661(3) 0.0569(15) Uani 1 1 d .
H5A H 0.2751 0.3533 0.2602 0.068 Uiso 1 1 calc R
C6 C 0.1833(2) -0.2070(7) 0.2665(2) 0.0410(11) Uani 1 1 d .
C7 C 0.1250(3) -0.1821(10) 0.2220(3) 0.0596(16) Uani 1 1 d .
H7A H 0.1199 -0.0836 0.1938 0.072 Uiso 1 1 calc R
C8 C 0.0746(3) -0.3050(9) 0.2200(3) 0.0557(15) Uani 1 1 d .
H8A H 0.0358 -0.2869 0.1895 0.067 Uiso 1 1 calc R
C9 C 0.1350(3) -0.4670(8) 0.3018(3) 0.0502(13) Uani 1 1 d .
H9A H 0.1389 -0.5635 0.3306 0.060 Uiso 1 1 calc R
C10 C 0.1876(2) -0.3557(8) 0.3066(3) 0.0478(12) Uani 1 1 d .
H10A H 0.2262 -0.3797 0.3366 0.057 Uiso 1 1 calc R
C11 C 0.6318(2) 0.4215(7) -0.1570(2) 0.0369(10) Uani 1 1 d .
C12 C 0.6863(2) 0.3985(7) -0.0992(2) 0.0358(10) Uani 1 1 d .
C13 C 0.6760(2) 0.3582(6) -0.0409(2) 0.0325(9) Uani 1 1 d .
C14 C 0.7284(2) 0.3465(8) 0.0118(2) 0.0449(12) Uani 1 1 d .
H14A H 0.7215 0.3271 0.0510 0.054 Uiso 1 1 calc R
C15 C 0.7904(2) 0.3642(8) 0.0047(3) 0.0516(14) Uani 1 1 d .
H15A H 0.8257 0.3526 0.0395 0.062 Uiso 1 1 calc R
C16 C 0.8015(2) 0.3983(9) -0.0519(3) 0.0522(14) Uani 1 1 d .
H16A H 0.8439 0.4083 -0.0556 0.063 Uiso 1 1 calc R
C17 C 0.7497(2) 0.4179(8) -0.1040(3) 0.0469(12) Uani 1 1 d .
H17A H 0.7573 0.4443 -0.1425 0.056 Uiso 1 1 calc R
C18 C 0.5882(2) 0.3035(7) 0.0111(2) 0.0371(10) Uani 1 1 d .
C19 C 0.5151(2) 0.2652(7) -0.0099(2) 0.0390(11) Uani 1 1 d .
C20 C 0.4245(2) 0.1793(7) 0.0353(2) 0.0368(10) Uani 1 1 d .
C21 C 0.3772(3) 0.1660(9) -0.0204(3) 0.0523(14) Uani 1 1 d .
H21A H 0.3883 0.1807 -0.0580 0.063 Uiso 1 1 calc R
C22 C 0.3136(3) 0.1311(9) -0.0204(3) 0.0581(15) Uani 1 1 d .
H22A H 0.2818 0.1261 -0.0580 0.070 Uiso 1 1 calc R
C23 C 0.2966(3) 0.1035(9) 0.0344(3) 0.0555(15) Uani 1 1 d .
H23A H 0.2538 0.0770 0.0342 0.067 Uiso 1 1 calc R
C24 C 0.3439(2) 0.1159(8) 0.0894(3) 0.0468(12) Uani 1 1 d .
H24A H 0.3324 0.0986 0.1267 0.056 Uiso 1 1 calc R
C25 C 0.4081(2) 0.1531(7) 0.0915(2) 0.0353(10) Uani 1 1 d .
C26 C 0.4548(2) 0.1711(7) 0.1548(2) 0.0358(10) Uani 1 1 d .
C27 C 0.0454(2) -0.8197(8) 0.3457(2) 0.0424(11) Uani 1 1 d .
C28 C 0.0674(2) -0.9232(8) 0.4051(2) 0.0421(11) Uani 1 1 d .
C29 C 0.0585(2) -0.8598(8) 0.4619(2) 0.0408(11) Uani 1 1 d .
C30 C 0.0816(2) -0.9659(9) 0.5152(3) 0.0505(13) Uani 1 1 d .
H30A H 0.0759 -0.9249 0.5531 0.061 Uiso 1 1 calc R
C31 C 0.1129(3) -1.1314(9) 0.5120(3) 0.0594(16) Uani 1 1 d .
H31A H 0.1274 -1.2033 0.5478 0.071 Uiso 1 1 calc R
C32 C 0.1232(3) -1.1923(10) 0.4573(3) 0.0654(17) Uani 1 1 d .
H32A H 0.1458 -1.3027 0.4561 0.078 Uiso 1 1 calc R
C33 C 0.0999(3) -1.0901(9) 0.4043(3) 0.0537(14) Uani 1 1 d .
H33A H 0.1061 -1.1336 0.3668 0.064 Uiso 1 1 calc R
C34 C 0.0187(2) -0.5905(8) 0.5109(2) 0.0408(11) Uani 1 1 d .
N1 N 0.34277(18) 0.1638(6) 0.27751(19) 0.0396(9) Uani 1 1 d .
N2 N 0.07823(19) -0.4494(6) 0.25936(19) 0.0406(9) Uani 1 1 d .
N3 N 0.61205(18) 0.3268(6) -0.03735(17) 0.0371(9) Uani 1 1 d .
H3A H 0.5837 0.3220 -0.0728 0.044 Uiso 1 1 calc R
N4 N 0.48976(18) 0.2214(6) 0.03638(18) 0.0384(9) Uani 1 1 d .
H4A H 0.5169 0.2179 0.0726 0.046 Uiso 1 1 calc R
N5 N 0.0271(2) -0.6883(6) 0.4628(2) 0.0440(10) Uani 1 1 d .
H5B H 0.0108 -0.6390 0.4268 0.053 Uiso 1 1 calc R
O1 O 0.64415(15) 0.5056(5) -0.20183(15) 0.0422(8) Uani 1 1 d .
O1W O 0.5000 0.4979(7) 0.2500 0.0353(10) Uani 1 2 d S
O2 O 0.57732(16) 0.3562(6) -0.15696(15) 0.0496(10) Uani 1 1 d .
O2W O 0.4052(2) 0.5170(7) 0.33758(18) 0.0448(9) Uani 1 1 d .
O3 O 0.51403(15) 0.2032(5) 0.15814(14) 0.0400(8) Uani 1 1 d .
O4 O 0.43163(16) 0.1586(5) 0.20027(16) 0.0459(9) Uani 1 1 d .
O5 O 0.61765(17) 0.3113(6) 0.06632(15) 0.0510(9) Uani 1 1 d .
O6 O 0.48649(18) 0.2720(7) -0.06465(17) 0.0610(12) Uani 1 1 d .
O7 O 0.0650(2) -0.8623(6) 0.29996(18) 0.0585(10) Uani 1 1 d .
O8 O 0.00629(19) -0.6833(6) 0.34176(17) 0.0533(10) Uani 1 1 d .
O9 O 0.03830(19) -0.6286(6) 0.56591(17) 0.0563(10) Uani 1 1 d .
H1WA H 0.481(4) 0.552(12) 0.213(3) 0.10(3) Uiso 1 1 d .
H2WA H 0.432(3) 0.562(11) 0.352(3) 0.06(3) Uiso 1 1 d .
H2WB H 0.401(3) 0.475(10) 0.370(4) 0.07(2) 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
O4 Co1 O3 97.58(15) . 2_655
O4 Co1 O1 89.88(15) . 3_665
O3 Co1 O1 172.54(14) 2_655 3_665
O4 Co1 O2W 176.11(16) . .
O3 Co1 O2W 84.42(14) 2_655 .
O1 Co1 O2W 88.14(15) 3_665 .
O4 Co1 N1 87.07(15) . .
O3 Co1 N1 91.83(15) 2_655 .
O1 Co1 N1 88.66(15) 3_665 .
O2W Co1 N1 89.54(18) . .
O4 Co1 O1W 88.21(13) . .
O3 Co1 O1W 90.85(11) 2_655 .
O1 Co1 O1W 89.25(12) 3_665 .
O2W Co1 O1W 95.11(17) . .
N1 Co1 O1W 174.84(13) . .
O8 Co2 O8 159.9(2) . 2
O8 Co2 N2 99.61(17) . .
O8 Co2 N2 93.04(15) 2 .
O8 Co2 N2 93.04(15) . 2
O8 Co2 N2 99.61(17) 2 2
N2 Co2 N2 101.9(2) . 2
O8 Co2 O7 103.83(16) . 2
O8 Co2 O7 60.40(14) 2 2
N2 Co2 O7 151.91(15) . 2
N2 Co2 O7 92.18(16) 2 2
O8 Co2 O7 60.40(14) . .
O8 Co2 O7 103.83(16) 2 .
N2 Co2 O7 92.18(16) . .
N2 Co2 O7 151.91(15) 2 .
O7 Co2 O7 86.2(2) 2 .
O8 Co2 C27 132.24(18) . 2
O8 Co2 C27 30.72(15) 2 2
N2 Co2 C27 123.11(16) . 2
N2 Co2 C27 97.49(17) 2 2
O7 Co2 C27 29.69(15) 2 2
O7 Co2 C27 94.86(17) . 2
O8 Co2 C27 30.72(15) . .
O8 Co2 C27 132.24(18) 2 .
N2 Co2 C27 97.49(17) . .
N2 Co2 C27 123.11(16) 2 .
O7 Co2 C27 94.86(17) 2 .
O7 Co2 C27 29.69(15) . .
C27 Co2 C27 115.1(2) 2 .
N1 C1 C2 123.5(5) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C1 C2 C3 119.6(5) . .
C1 C2 H2A 120.2 . .
C3 C2 H2A 120.2 . .
C4 C3 C2 117.1(5) . .
C4 C3 C6 121.9(5) . .
C2 C3 C6 121.0(5) . .
C3 C4 C5 119.0(5) . .
C3 C4 H4B 120.5 . .
C5 C4 H4B 120.5 . .
N1 C5 C4 123.9(6) . .
N1 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C10 C6 C7 117.4(5) . .
C10 C6 C3 122.2(5) . .
C7 C6 C3 120.4(5) . .
C8 C7 C6 119.2(6) . .
C8 C7 H7A 120.4 . .
C6 C7 H7A 120.4 . .
N2 C8 C7 123.8(5) . .
N2 C8 H8A 118.1 . .
C7 C8 H8A 118.1 . .
N2 C9 C10 125.3(5) . .
N2 C9 H9A 117.3 . .
C10 C9 H9A 117.3 . .
C9 C10 C6 119.3(5) . .
C9 C10 H10A 120.3 . .
C6 C10 H10A 120.3 . .
O1 C11 O2 124.7(4) . .
O1 C11 C12 117.3(4) . .
O2 C11 C12 118.0(4) . .
C17 C12 C13 118.8(4) . .
C17 C12 C11 118.3(4) . .
C13 C12 C11 122.9(4) . .
C14 C13 C12 120.4(4) . .
C14 C13 N3 121.3(4) . .
C12 C13 N3 118.3(4) . .
C15 C14 C13 118.7(5) . .
C15 C14 H14A 120.6 . .
C13 C14 H14A 120.6 . .
C16 C15 C14 121.6(5) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 120.0(5) . .
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 . .
C16 C17 C12 120.3(5) . .
C16 C17 H17A 119.8 . .
C12 C17 H17A 119.8 . .
O5 C18 N3 127.5(5) . .
O5 C18 C19 121.9(4) . .
N3 C18 C19 110.6(4) . .
O6 C19 N4 126.4(5) . .
O6 C19 C18 120.3(4) . .
N4 C19 C18 113.3(4) . .
C21 C20 C25 119.9(5) . .
C21 C20 N4 120.9(4) . .
C25 C20 N4 119.2(4) . .
C22 C21 C20 120.0(5) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 C21 120.9(5) . .
C23 C22 H22A 119.6 . .
C21 C22 H22A 119.6 . .
C24 C23 C22 118.7(5) . .
C24 C23 H23A 120.6 . .
C22 C23 H23A 120.6 . .
C23 C24 C25 122.2(5) . .
C23 C24 H24A 118.9 . .
C25 C24 H24A 118.9 . .
C24 C25 C20 118.2(4) . .
C24 C25 C26 117.1(4) . .
C20 C25 C26 124.5(4) . .
O4 C26 O3 124.6(4) . .
O4 C26 C25 116.8(4) . .
O3 C26 C25 118.5(4) . .
O7 C27 O8 119.3(5) . .
O7 C27 C28 121.0(5) . .
O8 C27 C28 119.7(4) . .
O7 C27 Co2 64.3(3) . .
O8 C27 Co2 55.0(3) . .
C28 C27 Co2 174.5(4) . .
C33 C28 C29 118.5(5) . .
C33 C28 C27 117.7(5) . .
C29 C28 C27 123.8(5) . .
C30 C29 C28 119.5(5) . .
C30 C29 N5 122.2(5) . .
C28 C29 N5 118.2(4) . .
C31 C30 C29 120.0(6) . .
C31 C30 H30A 120.0 . .
C29 C30 H30A 120.0 . .
C32 C31 C30 121.1(6) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C31 C32 C33 119.5(6) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C32 C33 C28 121.4(6) . .
C32 C33 H33A 119.3 . .
C28 C33 H33A 119.3 . .
O9 C34 N5 127.5(5) . .
O9 C34 C34 121.6(6) . 3_546
N5 C34 C34 111.0(5) . 3_546
C1 N1 C5 116.8(5) . .
C1 N1 Co1 119.5(3) . .
C5 N1 Co1 122.9(4) . .
C9 N2 C8 115.0(4) . .
C9 N2 Co2 124.3(4) . .
C8 N2 Co2 120.7(3) . .
C18 N3 C13 130.8(4) . .
C18 N3 H3A 114.6 . .
C13 N3 H3A 114.6 . .
C19 N4 C20 129.6(4) . .
C19 N4 H4A 115.2 . .
C20 N4 H4A 115.2 . .
C34 N5 C29 129.6(4) . .
C34 N5 H5B 115.2 . .
C29 N5 H5B 115.2 . .
C11 O1 Co1 125.4(3) . 3_665
Co1 O1W Co1 114.4(2) . 2_655
Co1 O1W H1WA 102(5) . .
Co1 O1W H1WA 105(5) 2_655 .
Co1 O2W H2WA 111(6) . .
Co1 O2W H2WB 120(5) . .
H2WA O2W H2WB 92(7) . .
C26 O3 Co1 124.7(3) . 2_655
C26 O4 Co1 134.6(3) . .
C27 O7 Co2 86.0(3) . .
C27 O8 Co2 94.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.016(3) .
Co1 O3 2.069(3) 2_655
Co1 O1 2.090(3) 3_665
Co1 O2W 2.121(4) .
Co1 N1 2.143(4) .
Co1 O1W 2.147(3) .
Co2 O8 2.039(4) .
Co2 O8 2.039(4) 2
Co2 N2 2.092(4) .
Co2 N2 2.092(4) 2
Co2 O7 2.243(4) 2
Co2 O7 2.243(4) .
Co2 C27 2.483(5) 2
Co2 C27 2.483(5) .
C1 N1 1.315(7) .
C1 C2 1.365(8) .
C1 H1A 0.9300 .
C2 C3 1.384(7) .
C2 H2A 0.9300 .
C3 C4 1.370(8) .
C3 C6 1.490(7) .
C4 C5 1.372(8) .
C4 H4B 0.9300 .
C5 N1 1.324(7) .
C5 H5A 0.9300 .
C6 C10 1.375(7) .
C6 C7 1.382(7) .
C7 C8 1.380(8) .
C7 H7A 0.9300 .
C8 N2 1.344(7) .
C8 H8A 0.9300 .
C9 N2 1.333(6) .
C9 C10 1.356(7) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 O1 1.249(6) .
C11 O2 1.251(6) .
C11 C12 1.500(6) .
C12 C17 1.388(6) .
C12 C13 1.399(6) .
C13 C14 1.394(6) .
C13 N3 1.402(6) .
C14 C15 1.377(7) .
C14 H14A 0.9300 .
C15 C16 1.361(8) .
C15 H15A 0.9300 .
C16 C17 1.383(7) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 O5 1.224(6) .
C18 N3 1.315(6) .
C18 C19 1.531(7) .
C19 O6 1.212(6) .
C19 N4 1.316(6) .
C20 C21 1.382(7) .
C20 C25 1.394(6) .
C20 N4 1.416(6) .
C21 C22 1.377(8) .
C21 H21A 0.9300 .
C22 C23 1.372(9) .
C22 H22A 0.9300 .
C23 C24 1.369(8) .
C23 H23A 0.9300 .
C24 C25 1.382(7) .
C24 H24A 0.9300 .
C25 C26 1.503(6) .
C26 O4 1.237(5) .
C26 O3 1.265(5) .
C27 O7 1.233(6) .
C27 O8 1.272(6) .
C27 C28 1.479(7) .
C28 C33 1.384(8) .
C28 C29 1.400(7) .
C29 C30 1.385(7) .
C29 N5 1.401(7) .
C30 C31 1.370(9) .
C30 H30A 0.9300 .
C31 C32 1.361(9) .
C31 H31A 0.9300 .
C32 C33 1.366(9) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 O9 1.215(6) .
C34 N5 1.329(6) .
C34 C34 1.532(10) 3_546
N3 H3A 0.8600 .
N4 H4A 0.8600 .
N5 H5B 0.8600 .
O1 Co1 2.090(3) 3_665
O1W Co1 2.147(3) 2_655
O1W H1WA 0.90(7) .
O2W H2WA 0.67(7) .
O2W H2WB 0.81(7) .
O3 Co1 2.069(3) 2_655
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
N3 H3A O2 0.86 1.86 2.575(5) 140.1 .
N3 H3A O6 0.86 2.15 2.613(5) 113.0 .
N4 H4A O3 0.86 1.92 2.622(5) 137.9 .
N4 H4A O5 0.86 2.29 2.707(5) 110.3 .
N5 H5B O8 0.86 1.89 2.609(5) 139.6 .
N5 H5B O9 0.86 2.21 2.652(6) 111.9 3_546
O1W H1WA O2 0.90(7) 1.65(7) 2.511(4) 159(8) 3_665
O2W H2WA O6 0.67(7) 2.25(7) 2.835(6) 148(8) 4_566
O2W H2WB O5 0.81(7) 1.95(8) 2.740(6) 163(7) 2_655
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
N1 C1 C2 C3 1.2(10) . .
C1 C2 C3 C4 -1.9(9) . .
C1 C2 C3 C6 179.7(5) . .
C2 C3 C4 C5 1.8(9) . .
C6 C3 C4 C5 -179.8(6) . .
C3 C4 C5 N1 -0.9(10) . .
C4 C3 C6 C10 -139.4(6) . .
C2 C3 C6 C10 38.9(8) . .
C4 C3 C6 C7 40.5(8) . .
C2 C3 C6 C7 -141.2(6) . .
C10 C6 C7 C8 0.2(9) . .
C3 C6 C7 C8 -179.7(6) . .
C6 C7 C8 N2 0.5(10) . .
N2 C9 C10 C6 2.4(9) . .
C7 C6 C10 C9 -1.5(8) . .
C3 C6 C10 C9 178.4(5) . .
O1 C11 C12 C17 -19.3(7) . .
O2 C11 C12 C17 161.0(5) . .
O1 C11 C12 C13 160.8(5) . .
O2 C11 C12 C13 -18.9(7) . .
C17 C12 C13 C14 2.9(8) . .
C11 C12 C13 C14 -177.2(5) . .
C17 C12 C13 N3 -175.9(5) . .
C11 C12 C13 N3 4.0(7) . .
C12 C13 C14 C15 -3.8(8) . .
N3 C13 C14 C15 174.9(5) . .
C13 C14 C15 C16 2.0(9) . .
C14 C15 C16 C17 0.7(9) . .
C15 C16 C17 C12 -1.6(9) . .
C13 C12 C17 C16 -0.2(8) . .
C11 C12 C17 C16 179.9(5) . .
O5 C18 C19 O6 174.5(5) . .
N3 C18 C19 O6 -4.8(7) . .
O5 C18 C19 N4 -7.3(7) . .
N3 C18 C19 N4 173.3(4) . .
C25 C20 C21 C22 1.5(9) . .
N4 C20 C21 C22 -177.8(5) . .
C20 C21 C22 C23 -1.9(10) . .
C21 C22 C23 C24 1.5(10) . .
C22 C23 C24 C25 -0.7(9) . .
C23 C24 C25 C20 0.2(8) . .
C23 C24 C25 C26 177.5(5) . .
C21 C20 C25 C24 -0.6(7) . .
N4 C20 C25 C24 178.7(5) . .
C21 C20 C25 C26 -177.6(5) . .
N4 C20 C25 C26 1.7(7) . .
C24 C25 C26 O4 -2.8(7) . .
C20 C25 C26 O4 174.3(5) . .
C24 C25 C26 O3 179.3(5) . .
C20 C25 C26 O3 -3.7(7) . .
O8 Co2 C27 O7 -177.4(5) . .
O8 Co2 C27 O7 19.9(4) 2 .
N2 Co2 C27 O7 -81.2(3) . .
N2 Co2 C27 O7 169.3(3) 2 .
O7 Co2 C27 O7 73.5(4) 2 .
C27 Co2 C27 O7 50.9(3) 2 .
O8 Co2 C27 O8 -162.7(3) 2 .
N2 Co2 C27 O8 96.2(3) . .
N2 Co2 C27 O8 -13.3(4) 2 .
O7 Co2 C27 O8 -109.1(3) 2 .
O7 Co2 C27 O8 177.4(5) . .
C27 Co2 C27 O8 -131.7(3) 2 .
O8 Co2 C27 C28 17(4) . .
O8 Co2 C27 C28 -145(4) 2 .
N2 Co2 C27 C28 114(4) . .
N2 Co2 C27 C28 4(4) 2 .
O7 Co2 C27 C28 -92(4) 2 .
O7 Co2 C27 C28 -165(4) . .
C27 Co2 C27 C28 -114(4) 2 .
O7 C27 C28 C33 -12.5(8) . .
O8 C27 C28 C33 168.3(5) . .
Co2 C27 C28 C33 152(4) . .
O7 C27 C28 C29 165.9(5) . .
O8 C27 C28 C29 -13.3(8) . .
Co2 C27 C28 C29 -30(4) . .
C33 C28 C29 C30 -0.8(7) . .
C27 C28 C29 C30 -179.2(5) . .
C33 C28 C29 N5 178.3(5) . .
C27 C28 C29 N5 0.0(7) . .
C28 C29 C30 C31 0.1(8) . .
N5 C29 C30 C31 -179.0(5) . .
C29 C30 C31 C32 1.5(9) . .
C30 C31 C32 C33 -2.3(10) . .
C31 C32 C33 C28 1.5(10) . .
C29 C28 C33 C32 0.0(8) . .
C27 C28 C33 C32 178.5(6) . .
C2 C1 N1 C5 -0.3(9) . .
C2 C1 N1 Co1 -170.0(5) . .
C4 C5 N1 C1 0.1(9) . .
C4 C5 N1 Co1 169.5(5) . .
O4 Co1 N1 C1 52.4(4) . .
O3 Co1 N1 C1 -45.1(4) 2_655 .
O1 Co1 N1 C1 142.4(4) 3_665 .
O2W Co1 N1 C1 -129.5(4) . .
O1W Co1 N1 C1 76.2(18) . .
O4 Co1 N1 C5 -116.7(5) . .
O3 Co1 N1 C5 145.8(5) 2_655 .
O1 Co1 N1 C5 -26.7(5) 3_665 .
O2W Co1 N1 C5 61.4(5) . .
O1W Co1 N1 C5 -92.9(18) . .
C10 C9 N2 C8 -1.7(8) . .
C10 C9 N2 Co2 176.1(4) . .
C7 C8 N2 C9 0.1(9) . .
C7 C8 N2 Co2 -177.7(5) . .
O8 Co2 N2 C9 39.3(4) . .
O8 Co2 N2 C9 -125.0(4) 2 .
N2 Co2 N2 C9 134.5(5) 2 .
O7 Co2 N2 C9 -107.0(5) 2 .
O7 Co2 N2 C9 -21.0(4) . .
C27 Co2 N2 C9 -118.3(4) 2 .
C27 Co2 N2 C9 8.3(5) . .
O8 Co2 N2 C8 -143.1(4) . .
O8 Co2 N2 C8 52.6(5) 2 .
N2 Co2 N2 C8 -47.9(4) 2 .
O7 Co2 N2 C8 70.6(6) 2 .
O7 Co2 N2 C8 156.6(4) . .
C27 Co2 N2 C8 59.3(5) 2 .
C27 Co2 N2 C8 -174.1(4) . .
O5 C18 N3 C13 3.1(9) . .
C19 C18 N3 C13 -177.6(5) . .
C14 C13 N3 C18 8.1(8) . .
C12 C13 N3 C18 -173.1(5) . .
O6 C19 N4 C20 -2.7(9) . .
C18 C19 N4 C20 179.3(5) . .
C21 C20 N4 C19 5.1(8) . .
C25 C20 N4 C19 -174.2(5) . .
O9 C34 N5 C29 1.7(9) . .
C34 C34 N5 C29 179.8(5) 3_546 .
C30 C29 N5 C34 6.6(8) . .
C28 C29 N5 C34 -172.6(5) . .
O2 C11 O1 Co1 29.7(7) . 3_665
C12 C11 O1 Co1 -149.9(3) . 3_665
O4 Co1 O1W Co1 -39.87(11) . 2_655
O3 Co1 O1W Co1 57.68(10) 2_655 2_655
O1 Co1 O1W Co1 -129.78(10) 3_665 2_655
O2W Co1 O1W Co1 142.15(11) . 2_655
N1 Co1 O1W Co1 -63.6(17) . 2_655
O4 C26 O3 Co1 -23.8(7) . 2_655
C25 C26 O3 Co1 154.0(3) . 2_655
O3 C26 O4 Co1 63.1(7) . .
C25 C26 O4 Co1 -114.7(5) . .
O3 Co1 O4 C26 -112.4(5) 2_655 .
O1 Co1 O4 C26 67.5(5) 3_665 .
O2W Co1 O4 C26 127(2) . .
N1 Co1 O4 C26 156.1(5) . .
O1W Co1 O4 C26 -21.8(5) . .
O8 C27 O7 Co2 -2.4(5) . .
C28 C27 O7 Co2 178.4(5) . .
O8 Co2 O7 C27 1.5(3) . .
O8 Co2 O7 C27 -165.0(3) 2 .
N2 Co2 O7 C27 101.3(3) . .
N2 Co2 O7 C27 -19.2(5) 2 .
O7 Co2 O7 C27 -106.7(3) 2 .
C27 Co2 O7 C27 -135.2(3) 2 .
O7 C27 O8 Co2 2.7(5) . .
C28 C27 O8 Co2 -178.1(4) . .
O8 Co2 O8 C27 39.7(3) 2 .
N2 Co2 O8 C27 -88.5(3) . .
N2 Co2 O8 C27 168.9(3) 2 .
O7 Co2 O8 C27 75.9(3) 2 .
O7 Co2 O8 C27 -1.5(3) . .
C27 Co2 O8 C27 65.9(5) 2 .
