#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:39:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179982 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027670.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027670
loop_
_publ_author_name
'Plater, M. John'
'Foreman, Mark R. St. J.'
'Coronado, Eugenio'
'Gómez-García, Carlos J.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Crystallisation of H3BTC, H3TPO or H2SDA with MII (M = Co,
 Mn or Zn) and 2,2′-bipyridyl: design and control of co-ordination
 architecture, and magnetic properties
 (H3BTC = benzene-1,3,5-tricarboxylic acid,
 H3TPO = tris(4-carboxylphenyl)phosphine oxide,
 H2SDA = cis-stilbene-4,4′-dicarboxylic
 acid) †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4209
_journal_paper_doi               10.1039/a905332h
_journal_year                    1999
_chemical_compound_source        -
_chemical_formula_analytical     'C62 H54 Co3 N4 O21 P2'
_chemical_formula_moiety         'C62 H54 Co3 N4 O21 P2'
_chemical_formula_structural     'C62 H54 Co3 N4 O21 P2'
_chemical_formula_sum            'C62 H54 Co3 N4 O21 P2'
_chemical_formula_weight         1429.82
_chemical_melting_point          ?
_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
_cell_angle_alpha                110.791(2)
_cell_angle_beta                 93.6520(10)
_cell_angle_gamma                99.355(2)
_cell_formula_units_Z            1
_cell_length_a                   10.9103(10)
_cell_length_b                   11.4372(11)
_cell_length_c                   13.7163(13)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      337
_cell_measurement_theta_min      23
_cell_volume                     1565.1(3)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9933
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.764871
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pink/orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       needle
_exptl_crystal_F_000             733
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0043(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7016
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_obs          0.0736
_refine_ls_shift/esd_max         -0.200
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1419P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2604
_refine_ls_wR_factor_obs         0.1997
_reflns_number_observed          3509
_reflns_number_total             7016
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905332hsup1.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

'_symmetry_cell_setting' value 'Triclinic'
changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027670
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co -0.78121(8) -0.18865(8) 1.55693(7) 0.0306(3) Uani 1 d .
O1 O -0.8442(4) -0.3288(4) 1.6175(4) 0.0377(11) Uani 1 d D
H1A H -0.8093(72) -0.3096(77) 1.6903(22) 0.079(29) Uiso 1 d D
H1B H -0.8104(78) -0.3946(62) 1.5651(51) 0.091(32) Uiso 1 d D
N1 N -0.7526(5) -0.0466(5) 1.4911(5) 0.0369(13) Uani 1 d .
C2 C -0.6455(7) 0.0385(6) 1.5076(6) 0.042(2) Uani 1 d .
H2A H -0.5814(7) 0.0429(6) 1.5576(6) 0.050 Uiso 1 calc R
C3 C -0.6266(8) 0.1189(7) 1.4540(7) 0.054(2) Uani 1 d .
H3A H -0.5507(8) 0.1758(7) 1.4666(7) 0.065 Uiso 1 calc R
C4 C -0.7214(8) 0.1145(7) 1.3813(7) 0.059(2) Uani 1 d .
H4A H -0.7103(8) 0.1671(7) 1.3429(7) 0.070 Uiso 1 calc R
C5 C -0.8348(8) 0.0294(7) 1.3661(6) 0.052(2) Uani 1 d .
H5A H -0.9012(8) 0.0266(7) 1.3188(6) 0.063 Uiso 1 calc R
C6 C -0.8477(6) -0.0500(6) 1.4215(5) 0.036(2) Uani 1 d .
C7 C -0.9631(6) -0.1442(6) 1.4109(5) 0.0343(15) Uani 1 d .
C8 C -1.0738(7) -0.1536(7) 1.3518(5) 0.043(2) Uani 1 d .
H8A H -1.0781(7) -0.1001(7) 1.3146(5) 0.052 Uiso 1 calc R
C9 C -1.1776(7) -0.2417(7) 1.3476(6) 0.049(2) Uani 1 d .
H9A H -1.2521(7) -0.2487(7) 1.3071(6) 0.058 Uiso 1 calc R
C10 C -1.1707(7) -0.3193(7) 1.4036(6) 0.049(2) Uani 1 d .
H10A H -1.2400(7) -0.3796(7) 1.4020(6) 0.059 Uiso 1 calc R
C11 C -1.0569(6) -0.3051(7) 1.4629(6) 0.041(2) Uani 1 d .
H11A H -1.0514(6) -0.3578(7) 1.5007(6) 0.049 Uiso 1 calc R
N12 N -0.9558(5) -0.2198(5) 1.4679(4) 0.0318(12) Uani 1 d .
P1 P -0.3293(2) -0.6671(2) 1.12950(13) 0.0303(4) Uani 1 d .
O2 O -0.2543(4) -0.7372(4) 1.1767(3) 0.0362(11) Uani 1 d .
C13 C -0.4275(6) -0.5835(6) 1.2199(5) 0.0319(14) Uani 1 d .
C14 C -0.4693(6) -0.6352(6) 1.2920(6) 0.039(2) Uani 1 d .
H14A H -0.4419(6) -0.7064(6) 1.2961(6) 0.047 Uiso 1 calc R
C15 C -0.5522(7) -0.5799(6) 1.3579(5) 0.040(2) Uani 1 d .
H15A H -0.5801(7) -0.6151(6) 1.4060(5) 0.049 Uiso 1 calc R
C16 C -0.5951(6) -0.4727(6) 1.3540(5) 0.0339(15) Uani 1 d .
C17 C -0.5514(6) -0.4212(6) 1.2831(5) 0.038(2) Uani 1 d .
H17A H -0.5774(6) -0.3488(6) 1.2804(5) 0.046 Uiso 1 calc R
C18 C -0.4702(6) -0.4749(6) 1.2164(5) 0.037(2) Uani 1 d .
H18A H -0.4429(6) -0.4393(6) 1.1684(5) 0.044 Uiso 1 calc R
C19 C -0.6888(6) -0.4180(6) 1.4260(5) 0.037(2) Uani 1 d .
O19 O -0.7517(5) -0.4893(5) 1.4628(5) 0.0574(15) Uani 1 d .
O20 O -0.6927(4) -0.3030(4) 1.4433(3) 0.0380(11) Uani 1 d .
C20 C -0.4338(6) -0.7713(6) 1.0135(5) 0.0332(15) Uani 1 d .
C21 C -0.3839(8) -0.8392(12) 0.9288(9) 0.131(6) Uani 1 d .
H21A H -0.2974(8) -0.8266(12) 0.9296(9) 0.157 Uiso 1 calc R
C22 C -0.4615(8) -0.9277(11) 0.8407(8) 0.116(5) Uani 1 d .
H22A H -0.4259(8) -0.9780(11) 0.7849(8) 0.139 Uiso 1 calc R
C23 C -0.5878(6) -0.9424(6) 0.8338(5) 0.036(2) Uani 1 d .
C24 C -0.6355(7) -0.8690(9) 0.9173(7) 0.073(3) Uani 1 d .
H24A H -0.7219(7) -0.8761(9) 0.9141(7) 0.088 Uiso 1 calc R
C25 C -0.5602(7) -0.7840(9) 1.0071(7) 0.073(3) Uani 1 d .
H25A H -0.5961(7) -0.7352(9) 1.0634(7) 0.088 Uiso 1 calc R
C26 C -0.6688(6) -1.0348(6) 0.7354(5) 0.035(2) Uani 1 d .
O26 O -0.6173(4) -1.1102(4) 0.6646(4) 0.0439(12) Uani 1 d .
O27 O -0.7850(4) -1.0362(4) 0.7213(4) 0.0379(11) Uani 1 d .
C27 C -0.2290(6) -0.5514(6) 1.0944(5) 0.0340(15) Uani 1 d .
C28 C -0.2702(7) -0.5002(8) 1.0233(6) 0.050(2) Uani 1 d .
H28A H -0.3487(7) -0.5345(8) 0.9833(6) 0.059 Uiso 1 calc R
C29 C -0.1938(8) -0.3979(8) 1.0125(7) 0.058(2) Uani 1 d .
H29A H -0.2206(8) -0.3644(8) 0.9641(7) 0.070 Uiso 1 calc R
C30 C -0.0771(7) -0.3443(7) 1.0733(6) 0.047(2) Uani 1 d .
C31 C -0.0320(7) -0.3999(7) 1.1365(6) 0.051(2) Uani 1 d .
H31A H 0.0494(7) -0.3694(7) 1.1712(6) 0.061 Uiso 1 calc R
C32 C -0.1074(6) -0.5030(7) 1.1498(6) 0.043(2) Uani 1 d .
H32A H -0.0774(6) -0.5392(7) 1.1951(6) 0.052 Uiso 1 calc R
O33 O 0.1000(6) -0.1736(6) 1.1277(6) 0.083(2) Uani 1 d .
C33 C -0.0011(8) -0.2185(8) 1.0721(7) 0.054(2) Uani 1 d .
O34 O -0.0530(6) -0.1704(6) 1.0191(5) 0.073(2) Uani 1 d .
Co2 Co 0.0000 0.0000 1.0000 0.0535(5) Uani 1 d S
O40 O 0.1681(5) 0.0458(6) 1.1013(5) 0.070(2) Uani 1 d .
O50 O -0.0838(6) 0.1026(6) 1.1339(5) 0.065(2) Uani 1 d D
H50A H -0.0347(67) 0.0771(78) 1.1824(53) 0.079(30) Uiso 1 d D
H50B H -0.1724(35) 0.0603(115) 1.1176(109) 0.176(60) Uiso 1 d D
O60 O -0.1428(10) -0.2761(9) 0.7351(9) 0.067(4) Uani 0.50 d P
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'
P P 0.1023 0.0942 '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
O20 Co1 O26 93.2(2) . 1_566
O20 Co1 O1 95.0(2) . .
O26 Co1 O1 94.3(2) 1_566 .
O20 Co1 N12 99.3(2) . .
O26 Co1 N12 165.1(2) 1_566 .
O1 Co1 N12 92.8(2) . .
O20 Co1 N1 90.5(2) . .
O26 Co1 N1 94.2(2) 1_566 .
O1 Co1 N1 169.6(2) . .
N12 Co1 N1 77.6(2) . .
O20 Co1 O27 153.1(2) . 1_566
O26 Co1 O27 59.9(2) 1_566 1_566
O1 Co1 O27 88.1(2) . 1_566
N12 Co1 O27 107.3(2) . 1_566
N1 Co1 O27 91.0(2) . 1_566
C2 N1 C6 118.9(6) . .
C2 N1 Co1 125.0(5) . .
C6 N1 Co1 115.9(4) . .
N1 C2 C3 122.8(7) . .
C2 C3 C4 118.9(8) . .
C3 C4 C5 118.8(7) . .
C6 C5 C4 119.6(8) . .
N1 C6 C5 121.0(7) . .
N1 C6 C7 115.0(5) . .
C5 C6 C7 124.1(7) . .
N12 C7 C8 120.8(6) . .
N12 C7 C6 115.6(6) . .
C8 C7 C6 123.6(6) . .
C9 C8 C7 120.2(7) . .
C8 C9 C10 119.5(7) . .
C9 C10 C11 118.0(7) . .
N12 C11 C10 123.0(7) . .
C11 N12 C7 118.5(6) . .
C11 N12 Co1 125.9(4) . .
C7 N12 Co1 115.6(4) . .
O2 P1 C27 111.2(3) . .
O2 P1 C20 112.9(3) . .
C27 P1 C20 107.7(3) . .
O2 P1 C13 111.5(3) . .
C27 P1 C13 107.6(3) . .
C20 P1 C13 105.6(3) . .
C14 C13 C18 118.8(6) . .
C14 C13 P1 117.2(5) . .
C18 C13 P1 123.8(5) . .
C13 C14 C15 119.4(6) . .
C14 C15 C16 121.8(6) . .
C17 C16 C15 118.2(6) . .
C17 C16 C19 122.1(6) . .
C15 C16 C19 119.7(6) . .
C18 C17 C16 121.0(6) . .
C17 C18 C13 120.8(6) . .
O19 C19 O20 126.8(6) . .
O19 C19 C16 117.6(6) . .
O20 C19 C16 115.6(6) . .
C19 O20 Co1 126.1(4) . .
C21 C20 C25 118.7(7) . .
C21 C20 P1 118.4(6) . .
C25 C20 P1 122.9(6) . .
C20 C21 C22 120.1(8) . .
C23 C22 C21 121.6(8) . .
C24 C23 C22 117.2(7) . .
C24 C23 C26 122.6(6) . .
C22 C23 C26 120.2(7) . .
C23 C24 C25 122.1(7) . .
C20 C25 C24 120.1(7) . .
O27 C26 O26 120.5(6) . .
O27 C26 C23 121.0(6) . .
O26 C26 C23 118.5(6) . .
C26 O26 Co1 94.6(4) . 1_544
C26 O27 Co1 84.9(4) . 1_544
C28 C27 C32 119.5(6) . .
C28 C27 P1 122.9(5) . .
C32 C27 P1 117.3(5) . .
C29 C28 C27 119.4(7) . .
C28 C29 C30 120.8(7) . .
C31 C30 C29 120.0(7) . .
C31 C30 C33 119.8(7) . .
C29 C30 C33 120.1(7) . .
C30 C31 C32 120.3(7) . .
C31 C32 C27 119.5(7) . .
O34 C33 O33 126.6(8) . .
O34 C33 C30 115.3(8) . .
O33 C33 C30 118.0(7) . .
C33 O34 Co2 130.8(6) . .
O34 Co2 O34 179.999(1) . 2_557
O34 Co2 O40 88.0(2) . 2_557
O34 Co2 O40 92.0(2) 2_557 2_557
O34 Co2 O40 92.0(2) . .
O34 Co2 O40 88.0(2) 2_557 .
O40 Co2 O40 180.000(1) 2_557 .
O34 Co2 O50 87.2(2) . 2_557
O34 Co2 O50 92.8(2) 2_557 2_557
O40 Co2 O50 88.0(3) 2_557 2_557
O40 Co2 O50 92.0(3) . 2_557
O34 Co2 O50 92.8(2) . .
O34 Co2 O50 87.2(2) 2_557 .
O40 Co2 O50 92.0(3) 2_557 .
O40 Co2 O50 88.0(3) . .
O50 Co2 O50 179.998(2) 2_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O20 2.056(4) .
Co1 O26 2.094(5) 1_566
Co1 O1 2.095(5) .
Co1 N12 2.103(5) .
Co1 N1 2.114(5) .
Co1 O27 2.317(5) 1_566
N1 C2 1.343(8) .
N1 C6 1.350(8) .
C2 C3 1.366(10) .
C3 C4 1.371(11) .
C4 C5 1.398(11) .
C5 C6 1.371(9) .
C6 C7 1.482(9) .
C7 N12 1.363(8) .
C7 C8 1.378(9) .
C8 C9 1.371(10) .
C9 C10 1.372(10) .
C10 C11 1.394(9) .
C11 N12 1.329(8) .
P1 O2 1.498(4) .
P1 C27 1.797(7) .
P1 C20 1.798(7) .
P1 C13 1.806(7) .
C13 C14 1.385(9) .
C13 C18 1.410(9) .
C14 C15 1.386(9) .
C15 C16 1.398(9) .
C16 C17 1.376(9) .
C16 C19 1.520(9) .
C17 C18 1.372(9) .
C19 O19 1.242(8) .
C19 O20 1.260(7) .
C20 C21 1.351(11) .
C20 C25 1.357(10) .
C21 C22 1.387(12) .
C22 C23 1.354(10) .
C23 C24 1.350(10) .
C23 C26 1.501(9) .
C24 C25 1.378(11) .
C26 O27 1.267(8) .
C26 O26 1.279(8) .
O26 Co1 2.094(4) 1_544
O27 Co1 2.317(5) 1_544
C27 C28 1.390(9) .
C27 C32 1.407(9) .
C28 C29 1.380(10) .
C29 C30 1.393(11) .
C30 C31 1.356(10) .
C30 C33 1.545(10) .
C31 C32 1.399(10) .
O33 C33 1.222(10) .
C33 O34 1.217(9) .
O34 Co2 2.054(6) .
Co2 O34 2.054(6) 2_557
Co2 O40 2.101(6) 2_557
Co2 O40 2.101(6) .
Co2 O50 2.149(6) 2_557
Co2 O50 2.149(6) .
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
O20 Co1 N1 C2 -80.9(6) . .
O26 Co1 N1 C2 12.4(6) 1_566 .
O1 Co1 N1 C2 157.0(10) . .
N12 Co1 N1 C2 179.7(6) . .
O27 Co1 N1 C2 72.2(6) 1_566 .
O20 Co1 N1 C6 94.1(5) . .
O26 Co1 N1 C6 -172.7(5) 1_566 .
O1 Co1 N1 C6 -28.1(14) . .
N12 Co1 N1 C6 -5.4(5) . .
O27 Co1 N1 C6 -112.8(5) 1_566 .
C6 N1 C2 C3 -2.5(10) . .
Co1 N1 C2 C3 172.3(5) . .
N1 C2 C3 C4 1.0(11) . .
C2 C3 C4 C5 1.2(12) . .
C3 C4 C5 C6 -1.9(12) . .
C2 N1 C6 C5 1.8(10) . .
Co1 N1 C6 C5 -173.5(5) . .
C2 N1 C6 C7 -178.3(6) . .
Co1 N1 C6 C7 6.4(7) . .
C4 C5 C6 N1 0.4(11) . .
C4 C5 C6 C7 -179.5(7) . .
N1 C6 C7 N12 -3.6(8) . .
C5 C6 C7 N12 176.3(6) . .
N1 C6 C7 C8 173.6(6) . .
C5 C6 C7 C8 -6.5(11) . .
N12 C7 C8 C9 -1.6(10) . .
C6 C7 C8 C9 -178.6(6) . .
C7 C8 C9 C10 0.7(11) . .
C8 C9 C10 C11 -0.1(11) . .
C9 C10 C11 N12 0.4(11) . .
C10 C11 N12 C7 -1.2(10) . .
C10 C11 N12 Co1 178.9(5) . .
C8 C7 N12 C11 1.8(9) . .
C6 C7 N12 C11 179.1(6) . .
C8 C7 N12 Co1 -178.3(5) . .
C6 C7 N12 Co1 -1.0(7) . .
O20 Co1 N12 C11 94.7(6) . .
O26 Co1 N12 C11 -118.9(8) 1_566 .
O1 Co1 N12 C11 -0.8(6) . .
N1 Co1 N12 C11 -176.8(6) . .
O27 Co1 N12 C11 -89.7(6) 1_566 .
O20 Co1 N12 C7 -85.2(4) . .
O26 Co1 N12 C7 61.2(10) 1_566 .
O1 Co1 N12 C7 179.3(4) . .
N1 Co1 N12 C7 3.3(4) . .
O27 Co1 N12 C7 90.4(5) 1_566 .
O2 P1 C13 C14 -29.5(6) . .
C27 P1 C13 C14 -151.7(5) . .
C20 P1 C13 C14 93.5(5) . .
O2 P1 C13 C18 154.9(5) . .
C27 P1 C13 C18 32.7(6) . .
C20 P1 C13 C18 -82.1(6) . .
C18 C13 C14 C15 0.5(10) . .
P1 C13 C14 C15 -175.3(5) . .
C13 C14 C15 C16 -0.1(10) . .
C14 C15 C16 C17 -0.8(10) . .
C14 C15 C16 C19 178.3(6) . .
C15 C16 C17 C18 1.4(10) . .
C19 C16 C17 C18 -177.7(6) . .
C16 C17 C18 C13 -1.0(10) . .
C14 C13 C18 C17 0.1(10) . .
P1 C13 C18 C17 175.6(5) . .
C17 C16 C19 O19 158.3(7) . .
C15 C16 C19 O19 -20.8(9) . .
C17 C16 C19 O20 -22.8(9) . .
C15 C16 C19 O20 158.1(6) . .
O19 C19 O20 Co1 11.4(10) . .
C16 C19 O20 Co1 -167.4(4) . .
O26 Co1 O20 C19 95.5(5) 1_566 .
O1 Co1 O20 C19 0.9(5) . .
N12 Co1 O20 C19 -92.7(5) . .
N1 Co1 O20 C19 -170.2(5) . .
O27 Co1 O20 C19 96.6(6) 1_566 .
O2 P1 C20 C21 -62.8(9) . .
C27 P1 C20 C21 60.3(9) . .
C13 P1 C20 C21 175.1(9) . .
O2 P1 C20 C25 117.6(7) . .
C27 P1 C20 C25 -119.3(7) . .
C13 P1 C20 C25 -4.5(8) . .
C25 C20 C21 C22 -5.2(19) . .
P1 C20 C21 C22 175.2(11) . .
C20 C21 C22 C23 4.5(23) . .
C21 C22 C23 C24 -1.2(19) . .
C21 C22 C23 C26 177.2(11) . .
C22 C23 C24 C25 -1.2(15) . .
C26 C23 C24 C25 -179.6(9) . .
C21 C20 C25 C24 2.9(16) . .
P1 C20 C25 C24 -177.6(8) . .
C23 C24 C25 C20 0.4(16) . .
C24 C23 C26 O27 9.0(11) . .
C22 C23 C26 O27 -169.3(9) . .
C24 C23 C26 O26 -172.7(8) . .
C22 C23 C26 O26 9.0(12) . .
O27 C26 O26 Co1 2.9(6) . 1_544
C23 C26 O26 Co1 -175.5(5) . 1_544
O26 C26 O27 Co1 -2.6(6) . 1_544
C23 C26 O27 Co1 175.7(6) . 1_544
O2 P1 C27 C28 160.8(6) . .
C20 P1 C27 C28 36.7(7) . .
C13 P1 C27 C28 -76.7(6) . .
O2 P1 C27 C32 -25.5(6) . .
C20 P1 C27 C32 -149.6(5) . .
C13 P1 C27 C32 97.0(6) . .
C32 C27 C28 C29 -3.6(11) . .
P1 C27 C28 C29 170.0(6) . .
C27 C28 C29 C30 -1.1(12) . .
C28 C29 C30 C31 6.4(12) . .
C28 C29 C30 C33 -171.1(8) . .
C29 C30 C31 C32 -6.9(12) . .
C33 C30 C31 C32 170.7(7) . .
C30 C31 C32 C27 2.2(11) . .
C28 C27 C32 C31 3.1(10) . .
P1 C27 C32 C31 -170.8(6) . .
C31 C30 C33 O34 -174.7(7) . .
C29 C30 C33 O34 2.8(12) . .
C31 C30 C33 O33 1.4(12) . .
C29 C30 C33 O33 178.9(8) . .
O33 C33 O34 Co2 -0.9(14) . .
C30 C33 O34 Co2 174.8(5) . .
C33 O34 Co2 O34 -50.0(52) . 2_557
C33 O34 Co2 O40 -179.1(8) . 2_557
C33 O34 Co2 O40 0.9(8) . .
C33 O34 Co2 O50 92.8(8) . 2_557
C33 O34 Co2 O50 -87.2(8) . .
