#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:58:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180366 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/35/7203577.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_7203577
loop_
_publ_author_name
'M. John Plater'
'Thomas Gelbrich'
'Michael B. Hursthouse'
'Ben M. De Silva'
_publ_section_title
;
 Synthesis of co-ordination networks selecting from either
 (R,R), (S,S) and (R,S)-1,4- or
 -1,3-bis[2-(4-pyridyl)-2-methylethyl]benzene and a discrete complex
 from 1,4-bis[2-(3-pyridyl)-2-methyl-cis-ethenyl)]benzene
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              895
_journal_paper_doi               10.1039/b609740e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C66 H76 Co N8 O8'
_chemical_formula_weight         1168.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.707(6)
_cell_length_b                   20.119(3)
_cell_length_c                   19.170(9)
_cell_measurement_temperature    120(2)
_cell_volume                     6829(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_sigmaI/netI    0.1207
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65517
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         12030
_refine_ls_number_restraints     1256
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1122
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2373
_reflns_number_gt                7725
_reflns_number_total             12030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609740e.txt
_cod_data_source_block           s92_g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7203577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.73078(6) 0.58623(4) 0.55230(11) 0.0529(3) Uani 1 1 d D . .
O1 O 0.8463(3) 0.5985(3) 0.5398(4) 0.0711(17) Uani 1 1 d GU . .
H1O H 0.8784 0.5962 0.5734 0.107 Uiso 1 1 d GD . .
H2O H 0.8667 0.6213 0.5085 0.107 Uiso 1 1 d GD . .
O2 O 0.6166(3) 0.5756(3) 0.5744(3) 0.0580(15) Uani 1 1 d GU . .
H3O H 0.6109 0.5665 0.6179 0.087 Uiso 1 1 d G . .
H4O H 0.5731 0.5814 0.5581 0.087 Uiso 1 1 d G . .
N12 N 0.7877(4) 0.1897(2) 1.0299(3) 0.0531(18) Uani 1 1 d DU . .
N11 N 0.7471(3) 0.4811(2) 0.5643(4) 0.0574(18) Uani 1 1 d DU . .
C101 C 0.7044(5) 0.4462(3) 0.6073(5) 0.075(3) Uani 1 1 d DU . .
H101 H 0.6658 0.4688 0.6322 0.090 Uiso 1 1 calc R . .
C102 C 0.7125(5) 0.3794(3) 0.6180(5) 0.089(3) Uani 1 1 d DU . .
H102 H 0.6808 0.3570 0.6503 0.107 Uiso 1 1 calc R . .
C103 C 0.7668(4) 0.3447(3) 0.5818(4) 0.070(3) Uani 1 1 d DU . .
C104 C 0.8108(5) 0.3813(3) 0.5380(4) 0.072(3) Uani 1 1 d DU . .
H104 H 0.8496 0.3600 0.5121 0.087 Uiso 1 1 calc R . .
C105 C 0.8002(5) 0.4480(3) 0.5306(4) 0.074(3) Uani 1 1 d DU . .
H105 H 0.8324 0.4717 0.4998 0.089 Uiso 1 1 calc R . .
C106 C 0.7791(6) 0.2721(3) 0.5993(4) 0.104(4) Uani 1 1 d DU . .
H106 H 0.7313 0.2585 0.6232 0.124 Uiso 1 1 calc R . .
C107 C 0.7837(9) 0.2271(6) 0.5386(6) 0.160(6) Uani 1 1 d DU . .
H10A H 0.7916 0.1814 0.5548 0.241 Uiso 1 1 calc R . .
H10B H 0.8261 0.2405 0.5088 0.241 Uiso 1 1 calc R . .
H10C H 0.7366 0.2295 0.5119 0.241 Uiso 1 1 calc R . .
C108 C 0.8386(5) 0.2631(4) 0.6541(3) 0.081(3) Uani 1 1 d DU . .
H10D H 0.8876 0.2788 0.6355 0.097 Uiso 1 1 calc R . .
H10E H 0.8437 0.2152 0.6648 0.097 Uiso 1 1 calc R . .
C109 C 0.8213(5) 0.3001(3) 0.7203(4) 0.069(3) Uani 1 1 d DU . .
C110 C 0.8531(5) 0.3599(4) 0.7339(4) 0.066(2) Uani 1 1 d DU . .
H110 H 0.8876 0.3786 0.7015 0.080 Uiso 1 1 calc R . .
C111 C 0.8360(5) 0.3943(3) 0.7947(4) 0.066(3) Uani 1 1 d DU . .
H111 H 0.8607 0.4354 0.8036 0.080 Uiso 1 1 calc R . .
C112 C 0.7849(5) 0.3711(4) 0.8420(3) 0.065(3) Uani 1 1 d DU . .
C113 C 0.7520(5) 0.3102(4) 0.8271(4) 0.072(3) Uani 1 1 d DU . .
H113 H 0.7166 0.2914 0.8586 0.086 Uiso 1 1 calc R . .
C114 C 0.7707(6) 0.2769(4) 0.7663(4) 0.082(3) Uani 1 1 d DU . .
H114 H 0.7466 0.2357 0.7567 0.098 Uiso 1 1 calc R . .
C115 C 0.7666(5) 0.4090(4) 0.9078(3) 0.080(3) Uani 1 1 d DU . .
H11A H 0.7144 0.3981 0.9225 0.096 Uiso 1 1 calc R . .
H11B H 0.7686 0.4572 0.8979 0.096 Uiso 1 1 calc R . .
C116 C 0.8203(5) 0.3933(3) 0.9671(3) 0.072(3) Uani 1 1 d DU . .
H116 H 0.8729 0.3969 0.9485 0.086 Uiso 1 1 calc R . .
C117 C 0.8121(7) 0.4438(4) 1.0236(5) 0.101(4) Uani 1 1 d DU . .
H11C H 0.8216 0.4882 1.0045 0.151 Uiso 1 1 calc R . .
H11D H 0.8485 0.4345 1.0608 0.151 Uiso 1 1 calc R . .
H11E H 0.7607 0.4420 1.0425 0.151 Uiso 1 1 calc R . .
C118 C 0.8098(4) 0.3235(3) 0.9931(4) 0.054(2) Uani 1 1 d DU . .
C119 C 0.8584(4) 0.2738(3) 0.9747(4) 0.060(2) Uani 1 1 d DU . .
H119 H 0.9025 0.2846 0.9488 0.072 Uiso 1 1 calc R . .
C120 C 0.8456(4) 0.2092(3) 0.9923(4) 0.0502(19) Uani 1 1 d DU . .
H120 H 0.8804 0.1765 0.9766 0.060 Uiso 1 1 calc R . .
C121 C 0.7393(4) 0.2377(3) 1.0528(5) 0.0612(19) Uani 1 1 d DU . .
H121 H 0.6977 0.2261 1.0818 0.073 Uiso 1 1 calc R . .
C122 C 0.7508(4) 0.3044(3) 1.0336(4) 0.054(2) Uani 1 1 d DU . .
H122 H 0.7163 0.3372 1.0496 0.065 Uiso 1 1 calc R . .
N22 N 0.7538(4) 0.1044(3) 0.1622(3) 0.0593(19) Uani 1 1 d DU . .
N21 N 0.7136(4) 0.5680(3) 0.4421(3) 0.0551(18) Uani 1 1 d DU . .
C201 C 0.6626(5) 0.5259(4) 0.4186(4) 0.061(2) Uani 1 1 d DU . .
H201 H 0.6275 0.5073 0.4505 0.073 Uiso 1 1 calc R . .
C202 C 0.6582(5) 0.5077(4) 0.3493(4) 0.071(3) Uani 1 1 d DU . .
H202 H 0.6203 0.4774 0.3346 0.085 Uiso 1 1 calc R . .
C203 C 0.7081(6) 0.5329(4) 0.3015(4) 0.078(3) Uani 1 1 d DU . .
C204 C 0.7600(6) 0.5773(5) 0.3266(4) 0.087(3) Uani 1 1 d DU . .
H204 H 0.7960 0.5968 0.2961 0.104 Uiso 1 1 calc R . .
C205 C 0.7596(5) 0.5933(4) 0.3953(4) 0.076(3) Uani 1 1 d DU . .
H205 H 0.7953 0.6252 0.4108 0.091 Uiso 1 1 calc R . .
C206 C 0.7073(6) 0.5087(4) 0.2264(4) 0.095(3) Uani 1 1 d DU . .
H206 H 0.6547 0.4932 0.2168 0.114 Uiso 1 1 calc R . .
C207 C 0.7240(9) 0.5605(5) 0.1739(6) 0.135(5) Uani 1 1 d DU . .
H20A H 0.7176 0.5420 0.1270 0.203 Uiso 1 1 calc R . .
H20B H 0.7762 0.5758 0.1797 0.203 Uiso 1 1 calc R . .
H20C H 0.6894 0.5980 0.1802 0.203 Uiso 1 1 calc R . .
C208 C 0.7576(6) 0.4485(4) 0.2188(5) 0.089(3) Uani 1 1 d DU . .
H20D H 0.7612 0.4370 0.1687 0.107 Uiso 1 1 calc R . .
H20E H 0.8089 0.4603 0.2350 0.107 Uiso 1 1 calc R . .
C209 C 0.7315(6) 0.3886(4) 0.2579(5) 0.087(3) Uani 1 1 d DU . .
C210 C 0.6793(6) 0.3468(5) 0.2297(5) 0.095(4) Uani 1 1 d DU . .
H210 H 0.6609 0.3555 0.1840 0.115 Uiso 1 1 calc R . .
C211 C 0.6523(6) 0.2920(5) 0.2657(5) 0.094(3) Uani 1 1 d DU . .
H211 H 0.6173 0.2630 0.2436 0.113 Uiso 1 1 calc R . .
C212 C 0.6752(5) 0.2787(4) 0.3328(4) 0.076(3) Uani 1 1 d DU . .
C213 C 0.7304(6) 0.3203(4) 0.3599(5) 0.077(3) Uani 1 1 d DU . .
H213 H 0.7496 0.3120 0.4053 0.092 Uiso 1 1 calc R . .
C214 C 0.7579(6) 0.3737(4) 0.3217(5) 0.076(3) Uani 1 1 d DU . .
H214 H 0.7967 0.4005 0.3413 0.091 Uiso 1 1 calc R . .
C215 C 0.6476(5) 0.2181(4) 0.3724(5) 0.091(3) Uani 1 1 d DU . .
H21A H 0.6010 0.2012 0.3500 0.109 Uiso 1 1 calc R . .
H21B H 0.6348 0.2312 0.4207 0.109 Uiso 1 1 calc R . .
C216 C 0.7065(6) 0.1623(4) 0.3744(4) 0.091(3) Uani 1 1 d DU . .
H216 H 0.7539 0.1808 0.3950 0.110 Uiso 1 1 calc R . .
C217 C 0.6800(8) 0.1071(4) 0.4205(6) 0.111(4) Uani 1 1 d DU . .
H21C H 0.6726 0.1239 0.4679 0.167 Uiso 1 1 calc R . .
H21D H 0.7179 0.0716 0.4210 0.167 Uiso 1 1 calc R . .
H21E H 0.6321 0.0895 0.4026 0.167 Uiso 1 1 calc R . .
C218 C 0.7237(5) 0.1397(3) 0.3015(4) 0.063(2) Uani 1 1 d DU . .
C219 C 0.7809(5) 0.1671(4) 0.2637(4) 0.066(2) Uani 1 1 d DU . .
H219 H 0.8134 0.1986 0.2851 0.079 Uiso 1 1 calc R . .
C220 C 0.7928(4) 0.1501(3) 0.1954(4) 0.051(2) Uani 1 1 d DU . .
H220 H 0.8315 0.1727 0.1705 0.062 Uiso 1 1 calc R . .
C221 C 0.6979(5) 0.0736(4) 0.1992(4) 0.069(3) Uani 1 1 d DU . .
H221 H 0.6692 0.0391 0.1780 0.082 Uiso 1 1 calc R . .
C222 C 0.6824(5) 0.0924(4) 0.2683(4) 0.076(3) Uani 1 1 d DU . .
H222 H 0.6420 0.0715 0.2925 0.092 Uiso 1 1 calc R . .
N32 N 0.4243(5) 0.8177(4) 0.4627(4) 0.082(2) Uani 1 1 d DU A 1
N31 N 0.5771(17) 0.5450(16) -0.2828(8) 0.062(2) Uani 0.50 1 d PDU B 1
C301 C 0.6054(12) 0.5115(11) -0.2289(9) 0.064(3) Uani 0.50 1 d PDU B 1
H301 H 0.6433 0.4791 -0.2377 0.077 Uiso 0.50 1 calc PR B 1
C302 C 0.5828(9) 0.5216(7) -0.1615(8) 0.065(3) Uani 0.50 1 d PDU B 1
H302 H 0.6045 0.4960 -0.1249 0.078 Uiso 0.50 1 calc PR B 1
C303 C 0.5289(9) 0.5682(8) -0.1464(6) 0.073(3) Uani 0.50 1 d PDU B 1
C304 C 0.4985(10) 0.6004(8) -0.2024(7) 0.065(3) Uani 0.50 1 d PDU B 1
H304 H 0.4579 0.6305 -0.1953 0.078 Uiso 0.50 1 calc PR B 1
C305 C 0.5250(16) 0.5903(15) -0.2681(7) 0.061(3) Uani 0.50 1 d PDU B 1
H305 H 0.5054 0.6168 -0.3050 0.073 Uiso 0.50 1 calc PR B 1
C306 C 0.5040(8) 0.5799(8) -0.0708(7) 0.080(3) Uani 0.50 1 d PDU B 1
H306 H 0.4972 0.5359 -0.0474 0.096 Uiso 0.50 1 calc PR B 1
C307 C 0.4324(9) 0.6188(10) -0.0640(11) 0.097(5) Uani 0.50 1 d PDU B 1
H30A H 0.3927 0.5978 -0.0920 0.145 Uiso 0.50 1 calc PR B 1
H30B H 0.4407 0.6643 -0.0805 0.145 Uiso 0.50 1 calc PR B 1
H30C H 0.4168 0.6198 -0.0149 0.145 Uiso 0.50 1 calc PR B 1
C308 C 0.5678(8) 0.6173(9) -0.0343(7) 0.086(3) Uani 0.50 1 d PDU B 1
H30D H 0.6144 0.5901 -0.0333 0.103 Uiso 0.50 1 calc PR B 1
H30E H 0.5788 0.6596 -0.0587 0.103 Uiso 0.50 1 calc PR B 1
C309 C 0.5399(7) 0.6306(7) 0.0392(6) 0.084(3) Uani 0.50 1 d PDU B 1
C310 C 0.5115(10) 0.6910(7) 0.0550(8) 0.081(3) Uani 0.50 1 d PDU B 1
H310 H 0.5103 0.7243 0.0198 0.098 Uiso 0.50 1 calc PR B 1
C311 C 0.4841(10) 0.7063(7) 0.1205(7) 0.077(3) Uani 0.50 1 d PDU B 1
H311 H 0.4649 0.7495 0.1297 0.092 Uiso 0.50 1 calc PR B 1
C312 C 0.4845(10) 0.6595(7) 0.1721(6) 0.072(3) Uani 0.50 1 d PDU B 1
C313 C 0.5116(11) 0.5969(7) 0.1556(7) 0.072(3) Uani 0.50 1 d PDU B 1
H313 H 0.5097 0.5622 0.1891 0.087 Uiso 0.50 1 calc PR B 1
C314 C 0.5413(11) 0.5852(7) 0.0898(7) 0.080(3) Uani 0.50 1 d PDU B 1
H314 H 0.5636 0.5431 0.0805 0.095 Uiso 0.50 1 calc PR B 1
C315 C 0.4543(8) 0.6776(9) 0.2432(7) 0.074(3) Uani 0.50 1 d PDU B 1
H31A H 0.4390 0.6368 0.2684 0.089 Uiso 0.50 1 calc PR B 1
H31B H 0.4093 0.7064 0.2382 0.089 Uiso 0.50 1 calc PR B 1
C316 C 0.5147(5) 0.7138(4) 0.2844(4) 0.071(2) Uani 1 1 d DU . .
H316 H 0.5399 0.7467 0.2531 0.085 Uiso 1 1 calc R B 1
C317 C 0.5701(5) 0.6608(4) 0.3027(5) 0.079(3) Uani 1 1 d DU B 1
H31C H 0.5880 0.6392 0.2600 0.118 Uiso 1 1 calc R B 1
H31D H 0.5457 0.6277 0.3328 0.118 Uiso 1 1 calc R B 1
H31E H 0.6130 0.6806 0.3274 0.118 Uiso 1 1 calc R B 1
C318 C 0.4832(5) 0.7499(4) 0.3464(4) 0.0611(18) Uani 1 1 d DU A .
C319 C 0.4588(5) 0.7183(4) 0.4055(4) 0.062(2) Uani 1 1 d DU . .
H319 H 0.4615 0.6712 0.4074 0.074 Uiso 1 1 calc R B .
C320 C 0.4304(5) 0.7519(4) 0.4620(5) 0.072(2) Uani 1 1 d DU A .
H320 H 0.4146 0.7274 0.5018 0.087 Uiso 1 1 calc R C 1
C321 C 0.4467(6) 0.8510(4) 0.4046(5) 0.079(2) Uani 1 1 d DU . .
H321 H 0.4403 0.8979 0.4025 0.095 Uiso 1 1 calc R A 1
C322 C 0.4788(5) 0.8180(4) 0.3478(4) 0.067(2) Uani 1 1 d DU A .
H322 H 0.4979 0.8429 0.3096 0.080 Uiso 1 1 calc R . .
N1' N 0.5830(18) 0.5464(16) -0.2864(6) 0.062(2) Uani 0.50 1 d PDU B 2
C1' C 0.6195(13) 0.5140(12) -0.2367(8) 0.064(3) Uani 0.50 1 d PDU B 2
H1' H 0.6499 0.4772 -0.2499 0.077 Uiso 0.50 1 calc PR B 2
C2' C 0.6159(9) 0.5303(8) -0.1676(7) 0.066(3) Uani 0.50 1 d PDU B 2
H2' H 0.6483 0.5092 -0.1348 0.080 Uiso 0.50 1 calc PR B 2
C3' C 0.5649(9) 0.5778(8) -0.1459(5) 0.072(3) Uiso 0.50 1 d PDU B 2
C4' C 0.5310(10) 0.6133(8) -0.1976(6) 0.066(3) Uani 0.50 1 d PDU B 2
H4' H 0.5035 0.6525 -0.1863 0.079 Uiso 0.50 1 calc PR B 2
C5' C 0.5359(16) 0.5935(15) -0.2655(6) 0.060(3) Uani 0.50 1 d PDU B 2
H5' H 0.5044 0.6143 -0.2991 0.072 Uiso 0.50 1 calc PR B 2
C6' C 0.5559(8) 0.5890(8) -0.0681(5) 0.084(3) Uani 0.50 1 d PDU B 2
H6' H 0.5441 0.5433 -0.0508 0.101 Uiso 0.50 1 calc PR B 2
C7' C 0.6269(10) 0.6043(12) -0.0314(9) 0.114(6) Uani 0.50 1 d PDU B 2
H7'1 H 0.6677 0.5767 -0.0503 0.171 Uiso 0.50 1 calc PR B 2
H7'2 H 0.6209 0.5951 0.0184 0.171 Uiso 0.50 1 calc PR B 2
H7'3 H 0.6395 0.6513 -0.0380 0.171 Uiso 0.50 1 calc PR B 2
C8' C 0.4869(9) 0.6266(9) -0.0483(5) 0.086(3) Uani 0.50 1 d PDU B 2
H8'1 H 0.4423 0.6002 -0.0625 0.103 Uiso 0.50 1 calc PR B 2
H8'2 H 0.4860 0.6684 -0.0756 0.103 Uiso 0.50 1 calc PR B 2
C9' C 0.4787(10) 0.6439(6) 0.0275(5) 0.079(3) Uani 0.50 1 d PDU B 2
C10' C 0.4631(10) 0.7071(6) 0.0473(6) 0.078(3) Uani 0.50 1 d PDU B 2
H10' H 0.4626 0.7413 0.0131 0.094 Uiso 0.50 1 calc PR B 2
C11' C 0.4478(11) 0.7228(6) 0.1162(6) 0.077(3) Uani 0.50 1 d PDU B 2
H11' H 0.4355 0.7674 0.1280 0.092 Uiso 0.50 1 calc PR B 2
C12' C 0.4498(12) 0.6761(6) 0.1677(5) 0.073(3) Uani 0.50 1 d PDU B 2
C13' C 0.4684(11) 0.6121(6) 0.1474(6) 0.071(3) Uani 0.50 1 d PDU B 2
H13' H 0.4744 0.5783 0.1815 0.085 Uiso 0.50 1 calc PR B 2
C14' C 0.4781(11) 0.5971(6) 0.0773(6) 0.076(3) Uani 0.50 1 d PDU B 2
H14' H 0.4847 0.5520 0.0641 0.091 Uiso 0.50 1 calc PR B 2
C15' C 0.4356(12) 0.6951(9) 0.2427(6) 0.075(3) Uani 0.50 1 d PDU B 2
H15A H 0.4104 0.6577 0.2669 0.090 Uiso 0.50 1 calc PR B 2
H15B H 0.4012 0.7338 0.2442 0.090 Uiso 0.50 1 calc PR B 2
N1 N 0.4371(6) 0.5852(4) 0.5259(5) 0.086(3) Uani 1 1 d U . .
O3 O 0.4402(6) 0.6211(6) 0.5808(5) 0.138(3) Uani 1 1 d U . .
O4 O 0.4982(4) 0.5768(4) 0.4952(4) 0.091(2) Uani 1 1 d U . .
O5 O 0.3762(6) 0.5629(6) 0.5061(6) 0.151(4) Uani 1 1 d U . .
N2 N 0.9838(12) 0.5055(12) 0.2573(12) 0.208(8) Uiso 0.36 1 d PG D 1
O6 O 0.986(2) 0.5065(18) 0.3222(12) 0.208(8) Uiso 0.36 1 d PG D 1
O7 O 1.009(2) 0.4582(15) 0.2249(16) 0.208(8) Uiso 0.36 1 d PG D 1
O8 O 0.958(2) 0.5550(15) 0.2267(17) 0.208(8) Uiso 0.36 1 d PG D 1
N2' N 0.439(2) 0.8913(14) 0.1102(19) 0.278(14) Uiso 0.31 1 d PG E 2
O6' O 0.376(2) 0.869(3) 0.096(3) 0.278(14) Uiso 0.31 1 d PG E 2
O7' O 0.454(3) 0.910(3) 0.169(2) 0.278(14) Uiso 0.31 1 d PG E 2
O8' O 0.486(3) 0.896(3) 0.062(2) 0.278(14) Uiso 0.31 1 d PG E 2
N2" N 0.9465(17) 0.3176(14) 0.1769(13) 0.236(11) Uiso 0.33 1 d PG F 3
O6" O 0.960(3) 0.3780(15) 0.175(2) 0.236(11) Uiso 0.33 1 d PG F 3
O8" O 0.891(2) 0.2966(19) 0.209(2) 0.236(11) Uiso 0.33 1 d PG F 3
O7" O 0.992(2) 0.2795(19) 0.148(2) 0.236(11) Uiso 0.33 1 d PG F 3
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
_geom_angle_publ_flag
O1 Co1 O2 174.8(3) . . ?
O1 Co1 N11 89.8(2) . . ?
O2 Co1 N11 90.5(2) . . ?
O1 Co1 N12 90.7(2) . 4_654 ?
O2 Co1 N12 89.5(2) . 4_654 ?
N11 Co1 N12 174.6(3) . 4_654 ?
O1 Co1 N22 88.1(3) . 4_655 ?
O2 Co1 N22 86.7(2) . 4_655 ?
N11 Co1 N22 92.6(3) . 4_655 ?
N12 Co1 N22 92.9(2) 4_654 4_655 ?
O1 Co1 N21 92.7(3) . . ?
O2 Co1 N21 92.6(2) . . ?
N11 Co1 N21 87.5(3) . . ?
N12 Co1 N21 87.0(2) 4_654 . ?
N22 Co1 N21 179.2(3) 4_655 . ?
C120 N12 C121 117.1(5) . . ?
C120 N12 Co1 121.2(4) . 4_645 ?
C121 N12 Co1 121.7(4) . 4_645 ?
C105 N11 C101 116.4(5) . . ?
C105 N11 Co1 122.7(4) . . ?
C101 N11 Co1 120.9(4) . . ?
N11 C101 C102 123.8(6) . . ?
C101 C102 C103 119.8(6) . . ?
C104 C103 C102 115.9(6) . . ?
C104 C103 C106 125.2(6) . . ?
C102 C103 C106 118.6(6) . . ?
C105 C104 C103 121.1(6) . . ?
N11 C105 C104 123.0(6) . . ?
C107 C106 C108 116.0(7) . . ?
C107 C106 C103 115.1(7) . . ?
C108 C106 C103 111.8(5) . . ?
C106 C108 C109 112.9(6) . . ?
C114 C109 C110 117.4(6) . . ?
C114 C109 C108 121.3(7) . . ?
C110 C109 C108 121.2(7) . . ?
C109 C110 C111 120.9(7) . . ?
C112 C111 C110 122.1(7) . . ?
C111 C112 C113 116.5(6) . . ?
C111 C112 C115 121.7(6) . . ?
C113 C112 C115 121.8(6) . . ?
C112 C113 C114 120.0(7) . . ?
C109 C114 C113 123.0(7) . . ?
C112 C115 C116 112.8(6) . . ?
C117 C116 C118 112.7(6) . . ?
C117 C116 C115 110.0(6) . . ?
C118 C116 C115 111.5(6) . . ?
C122 C118 C119 115.3(5) . . ?
C122 C118 C116 123.3(6) . . ?
C119 C118 C116 121.4(6) . . ?
C120 C119 C118 122.0(6) . . ?
N12 C120 C119 123.4(6) . . ?
N12 C121 C122 120.0(6) . . ?
C118 C122 C121 122.1(6) . . ?
C220 N22 C221 116.6(7) . . ?
C220 N22 Co1 121.7(5) . 4_644 ?
C221 N22 Co1 121.5(5) . 4_644 ?
C205 N21 C201 116.0(7) . . ?
C205 N21 Co1 120.9(6) . . ?
C201 N21 Co1 122.6(5) . . ?
N21 C201 C202 122.6(7) . . ?
C203 C202 C201 120.6(7) . . ?
C204 C203 C202 116.1(7) . . ?
C204 C203 C206 123.2(8) . . ?
C202 C203 C206 120.6(8) . . ?
C205 C204 C203 119.5(8) . . ?
N21 C205 C204 125.1(8) . . ?
C207 C206 C208 112.5(8) . . ?
C207 C206 C203 114.7(7) . . ?
C208 C206 C203 110.1(7) . . ?
C209 C208 C206 114.6(7) . . ?
C214 C209 C210 117.4(8) . . ?
C214 C209 C208 122.0(8) . . ?
C210 C209 C208 120.6(8) . . ?
C209 C210 C211 121.8(8) . . ?
C212 C211 C210 121.2(8) . . ?
C211 C212 C213 116.2(7) . . ?
C211 C212 C215 122.0(8) . . ?
C213 C212 C215 121.6(7) . . ?
C212 C213 C214 121.1(8) . . ?
C209 C214 C213 122.0(8) . . ?
C212 C215 C216 112.5(7) . . ?
C217 C216 C218 112.9(7) . . ?
C217 C216 C215 110.3(8) . . ?
C218 C216 C215 109.6(7) . . ?
C219 C218 C222 115.7(7) . . ?
C219 C218 C216 121.7(7) . . ?
C222 C218 C216 122.5(7) . . ?
C218 C219 C220 121.5(7) . . ?
N22 C220 C219 123.8(7) . . ?
N22 C221 C222 120.6(7) . . ?
C218 C222 C221 121.6(7) . . ?
C320 N32 C321 117.3(7) . . ?
C305 N31 C301 116.4(11) . . ?
N31 C301 C302 123.2(11) . . ?
C301 C302 C303 120.3(11) . . ?
C304 C303 C302 115.8(10) . . ?
C304 C303 C306 123.9(10) . . ?
C302 C303 C306 120.3(10) . . ?
C305 C304 C303 121.5(11) . . ?
N31 C305 C304 122.5(11) . . ?
C307 C306 C308 109.2(11) . . ?
C307 C306 C303 114.0(11) . . ?
C308 C306 C303 107.2(10) . . ?
C309 C308 C306 105.8(8) . . ?
C314 C309 C310 117.4(11) . . ?
C314 C309 C308 123.3(12) . . ?
C310 C309 C308 119.3(12) . . ?
C309 C310 C311 122.4(12) . . ?
C312 C311 C310 120.3(12) . . ?
C311 C312 C313 117.6(10) . . ?
C311 C312 C315 119.1(11) . . ?
C313 C312 C315 123.2(11) . . ?
C312 C313 C314 119.6(11) . . ?
C309 C314 C313 122.5(12) . . ?
C312 C315 C316 109.7(10) . . ?
C317 C316 C318 113.9(7) . . ?
C317 C316 C315 104.0(8) . . ?
C318 C316 C315 112.6(7) . . ?
C317 C316 C15' 120.5(9) . . ?
C318 C316 C15' 100.3(7) . . ?
C315 C316 C15' 16.8(9) . . ?
C319 C318 C322 115.5(6) . . ?
C319 C318 C316 123.2(7) . . ?
C322 C318 C316 121.3(7) . . ?
C318 C319 C320 122.7(7) . . ?
N32 C320 C319 121.9(8) . . ?
N32 C321 C322 121.5(7) . . ?
C318 C322 C321 120.9(7) . . ?
C1' N1' C5' 116.3(8) . . ?
N1' C1' C2' 123.9(8) . . ?
C1' C2' C3' 119.2(8) . . ?
C4' C3' C2' 115.7(7) . . ?
C4' C3' C6' 126.2(8) . . ?
C2' C3' C6' 117.9(7) . . ?
C3' C4' C5' 120.8(8) . . ?
N1' C5' C4' 122.6(8) . . ?
C7' C6' C8' 118.2(9) . . ?
C7' C6' C3' 114.2(9) . . ?
C8' C6' C3' 114.4(7) . . ?
C6' C8' C9' 116.4(8) . . ?
C14' C9' C10' 117.2(8) . . ?
C14' C9' C8' 121.9(9) . . ?
C10' C9' C8' 120.5(9) . . ?
C9' C10' C11' 121.4(9) . . ?
C12' C11' C10' 121.8(8) . . ?
C11' C12' C13' 116.4(8) . . ?
C11' C12' C15' 120.7(8) . . ?
C13' C12' C15' 122.9(9) . . ?
C12' C13' C14' 120.2(9) . . ?
C9' C14' C13' 122.6(9) . . ?
C12' C15' C316 112.1(15) . . ?
O5 N1 O4 124.6(11) . . ?
O5 N1 O3 119.9(12) . . ?
O4 N1 O3 115.4(11) . . ?
O7 N2 O8 121.2 . . ?
O7 N2 O6 120.6 . . ?
O8 N2 O6 118.1 . . ?
O7' N2' O6' 120.3 . . ?
O7' N2' O8' 121.4 . . ?
O6' N2' O8' 118.3 . . ?
O8" N2" O6" 120.6 . . ?
O8" N2" O7" 121.6 . . ?
O6" N2" O7" 117.8 . . ?
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 2.073(6) . ?
Co1 O2 2.077(6) . ?
Co1 N11 2.147(5) . ?
Co1 N12 2.150(5) 4_654 ?
Co1 N22 2.155(7) 4_655 ?
Co1 N21 2.165(6) . ?
N12 C120 1.313(7) . ?
N12 C121 1.365(7) . ?
N12 Co1 2.150(5) 4_645 ?
N11 C105 1.321(6) . ?
N11 C101 1.321(6) . ?
C101 C102 1.367(6) . ?
C102 C103 1.374(6) . ?
C103 C104 1.362(6) . ?
C103 C106 1.516(6) . ?
C104 C105 1.361(6) . ?
C106 C107 1.477(6) . ?
C106 C108 1.499(6) . ?
C108 C109 1.503(6) . ?
C109 C114 1.341(9) . ?
C109 C110 1.354(9) . ?
C110 C111 1.388(9) . ?
C111 C112 1.363(8) . ?
C112 C113 1.385(9) . ?
C112 C115 1.510(6) . ?
C113 C114 1.386(9) . ?
C115 C116 1.515(6) . ?
C116 C117 1.492(6) . ?
C116 C118 1.502(5) . ?
C118 C122 1.356(7) . ?
C118 C119 1.365(8) . ?
C119 C120 1.363(7) . ?
C121 C122 1.406(7) . ?
N22 C220 1.315(7) . ?
N22 C221 1.366(8) . ?
N22 Co1 2.155(7) 4_644 ?
N21 C205 1.315(8) . ?
N21 C201 1.318(7) . ?
C201 C202 1.380(8) . ?
C202 C203 1.369(8) . ?
C203 C204 1.369(8) . ?
C203 C206 1.520(8) . ?
C204 C205 1.355(8) . ?
C206 C207 1.477(8) . ?
C206 C208 1.510(8) . ?
C208 C209 1.493(8) . ?
C209 C214 1.343(10) . ?
C209 C210 1.362(10) . ?
C210 C211 1.388(10) . ?
C211 C212 1.374(9) . ?
C212 C213 1.387(10) . ?
C212 C215 1.518(8) . ?
C213 C214 1.389(10) . ?
C215 C216 1.532(8) . ?
C216 C217 1.494(8) . ?
C216 C218 1.501(8) . ?
C218 C219 1.362(8) . ?
C218 C222 1.360(9) . ?
C219 C220 1.369(8) . ?
C221 C222 1.406(9) . ?
N32 C320 1.328(8) . ?
N32 C321 1.361(9) . ?
N31 C305 1.328(10) . ?
N31 C301 1.331(10) . ?
C301 C302 1.368(10) . ?
C302 C303 1.368(10) . ?
C303 C304 1.365(10) . ?
C303 C306 1.534(10) . ?
C304 C305 1.359(10) . ?
C306 C307 1.496(11) . ?
C306 C308 1.527(10) . ?
C308 C309 1.516(10) . ?
C309 C314 1.335(12) . ?
C309 C310 1.349(12) . ?
C310 C311 1.381(12) . ?
C311 C312 1.364(11) . ?
C312 C313 1.384(12) . ?
C312 C315 1.510(10) . ?
C313 C314 1.386(12) . ?
C315 C316 1.516(10) . ?
C316 C317 1.491(8) . ?
C316 C318 1.501(8) . ?
C316 C15' 1.66(2) . ?
C318 C319 1.368(9) . ?
C318 C322 1.372(8) . ?
C319 C320 1.374(9) . ?
C321 C322 1.397(9) . ?
N1' C1' 1.322(7) . ?
N1' C5' 1.323(7) . ?
C1' C2' 1.368(7) . ?
C2' C3' 1.379(7) . ?
C3' C4' 1.363(7) . ?
C3' C6' 1.516(7) . ?
C4' C5' 1.363(7) . ?
C6' C7' 1.474(8) . ?
C6' C8' 1.485(7) . ?
C8' C9' 1.502(7) . ?
C9' C14' 1.340(10) . ?
C9' C10' 1.355(9) . ?
C10' C11' 1.386(10) . ?
C11' C12' 1.363(9) . ?
C12' C13' 1.386(10) . ?
C12' C15' 1.510(7) . ?
C13' C14' 1.387(10) . ?
N1 O5 1.229(12) . ?
N1 O4 1.243(11) . ?
N1 O3 1.278(11) . ?
N2 O7 1.2199 . ?
N2 O8 1.2412 . ?
N2 O6 1.2446 . ?
N2' O7' 1.2171 . ?
N2' O6' 1.2415 . ?
N2' O8' 1.2450 . ?
N2" O8" 1.2246 . ?
N2" O6" 1.2400 . ?
N2" O7" 1.2412 . ?
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
O1 H2O N32 0.84 1.82 2.633(9) 162.9 3_565
O2 H3O N31 0.86 2.04 2.893(19) 169.7 1_556
O2 H3O N1' 0.86 1.94 2.797(19) 172.0 1_556
O2 H4O O4 0.84 1.80 2.588(10) 157.0 .
