#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/69/7036950.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_7036950
loop_
_publ_author_name
'Gao, Feng'
'Yang, Feng-Lei'
'Zhu, Guang-Zhou'
'Zhao, Yue'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of homodinuclear
 lanthanide complexes based on dinucleating Schiff base ligands.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20232
_journal_page_last               20241
_journal_paper_doi               10.1039/c5dt03580e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C68 H92 Co2 N4 O22 P6 Y2'
_chemical_formula_sum            'C68 H92 Co2 N4 O22 P6 Y2'
_chemical_formula_weight         1798.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-11 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.523(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.8336(15)
_cell_length_b                   15.6695(14)
_cell_length_c                   18.0357(12)
_cell_measurement_reflns_used    5829
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.31
_cell_volume                     4605.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24190
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.6970
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0364
_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)+(0.025P)²+0.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                5446
_reflns_number_total             9321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03580e2.cif
_cod_data_source_block           gf77_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036943--7036951.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7036950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.0102(3) 0.3897(3) 0.4253(3) 0.0763(12) Uani 1 1 d .
H1 H -0.0102 0.4399 0.4472 0.092 Uiso 1 1 calc R
C2 C 0.0708(2) 0.3339(3) 0.4630(2) 0.0734(12) Uani 1 1 d .
H2 H 0.1009 0.3380 0.5170 0.088 Uiso 1 1 calc R
C3 C 0.0821(2) 0.2713(3) 0.4125(3) 0.0763(12) Uani 1 1 d .
H3 H 0.1203 0.2232 0.4255 0.092 Uiso 1 1 calc R
C4 C 0.0296(3) 0.2862(3) 0.3410(2) 0.0800(13) Uani 1 1 d .
H4 H 0.0226 0.2503 0.2953 0.096 Uiso 1 1 calc R
C5 C -0.0155(2) 0.3611(3) 0.3484(3) 0.0817(14) Uani 1 1 d .
H5 H -0.0583 0.3873 0.3077 0.098 Uiso 1 1 calc R
C6 C 0.3038(3) 0.2165(3) 0.3339(2) 0.0888(14) Uani 1 1 d .
H6A H 0.3494 0.2228 0.3787 0.107 Uiso 1 1 calc R
H6B H 0.3183 0.2445 0.2911 0.107 Uiso 1 1 calc R
C7 C 0.2875(3) 0.1241(3) 0.3163(3) 0.1077(16) Uani 1 1 d .
H7A H 0.2722 0.0970 0.3585 0.161 Uiso 1 1 calc R
H7B H 0.3361 0.0976 0.3084 0.161 Uiso 1 1 calc R
H7C H 0.2436 0.1184 0.2709 0.161 Uiso 1 1 calc R
C8 C 0.3469(2) 0.3494(3) 0.5158(2) 0.0894(14) Uani 1 1 d .
H8A H 0.3454 0.4085 0.5316 0.107 Uiso 1 1 calc R
H8B H 0.3842 0.3458 0.4828 0.107 Uiso 1 1 calc R
C9 C 0.3785(3) 0.2964(3) 0.5839(2) 0.1074(17) Uani 1 1 d .
H9A H 0.3551 0.3151 0.6245 0.161 Uiso 1 1 calc R
H9B H 0.4371 0.3015 0.5998 0.161 Uiso 1 1 calc R
H9C H 0.3638 0.2379 0.5719 0.161 Uiso 1 1 calc R
C10 C 0.1665(3) 0.3223(3) 0.1612(2) 0.1014(16) Uani 1 1 d .
H10A H 0.2214 0.3288 0.1939 0.122 Uiso 1 1 calc R
H10B H 0.1569 0.2618 0.1513 0.122 Uiso 1 1 calc R
C11 C 0.1624(3) 0.3650(3) 0.0893(3) 0.1235(19) Uani 1 1 d .
H11A H 0.1067 0.3652 0.0589 0.185 Uiso 1 1 calc R
H11B H 0.1965 0.3356 0.0622 0.185 Uiso 1 1 calc R
H11C H 0.1812 0.4228 0.0991 0.185 Uiso 1 1 calc R
C12 C 0.0001(3) 0.5350(3) 0.1654(2) 0.0923(14) Uani 1 1 d .
H12A H 0.0521 0.5496 0.1546 0.111 Uiso 1 1 calc R
H12B H -0.0190 0.5852 0.1872 0.111 Uiso 1 1 calc R
C13 C -0.0588(3) 0.5156(3) 0.0926(2) 0.0999(16) Uani 1 1 d .
H13A H -0.0457 0.4613 0.0741 0.150 Uiso 1 1 calc R
H13B H -0.0560 0.5591 0.0559 0.150 Uiso 1 1 calc R
H13C H -0.1132 0.5137 0.1003 0.150 Uiso 1 1 calc R
C14 C 0.2099(2) 0.5664(3) 0.56027(19) 0.0778(12) Uani 1 1 d .
H14A H 0.1719 0.6124 0.5618 0.093 Uiso 1 1 calc R
H14B H 0.2540 0.5892 0.5404 0.093 Uiso 1 1 calc R
C15 C 0.2445(3) 0.5336(3) 0.6396(2) 0.0933(14) Uani 1 1 d .
H15A H 0.2109 0.4878 0.6498 0.140 Uiso 1 1 calc R
H15B H 0.2455 0.5788 0.6757 0.140 Uiso 1 1 calc R
H15C H 0.2993 0.5132 0.6442 0.140 Uiso 1 1 calc R
C16 C 0.0663(3) 0.6511(3) 0.3635(3) 0.0945(14) Uani 1 1 d .
H16A H 0.0160 0.6492 0.3230 0.113 Uiso 1 1 calc R
H16B H 0.1113 0.6517 0.3389 0.113 Uiso 1 1 calc R
C17 C 0.0675(3) 0.7333(3) 0.4030(3) 0.1135(17) Uani 1 1 d .
H17A H 0.0244 0.7343 0.4293 0.170 Uiso 1 1 calc R
H17B H 0.0593 0.7787 0.3662 0.170 Uiso 1 1 calc R
H17C H 0.1195 0.7405 0.4394 0.170 Uiso 1 1 calc R
C18 C 0.37567(18) 0.6907(2) 0.43831(17) 0.0444(8) Uani 1 1 d .
H18 H 0.4109 0.7078 0.4843 0.053 Uiso 1 1 calc R
C19 C 0.31675(18) 0.7533(2) 0.39830(17) 0.0433(8) Uani 1 1 d .
C20 C 0.31210(19) 0.8289(2) 0.43686(18) 0.0548(9) Uani 1 1 d .
H20 H 0.3435 0.8359 0.4868 0.066 Uiso 1 1 calc R
C21 C 0.2610(2) 0.8941(2) 0.40129(18) 0.0608(10) Uani 1 1 d .
H21 H 0.2573 0.9443 0.4276 0.073 Uiso 1 1 calc R
C22 C 0.2156(2) 0.8842(2) 0.32692(19) 0.0595(10) Uani 1 1 d .
H22 H 0.1817 0.9281 0.3028 0.071 Uiso 1 1 calc R
C23 C 0.2206(2) 0.8094(2) 0.28822(18) 0.0554(10) Uani 1 1 d .
H23 H 0.1900 0.8037 0.2378 0.067 Uiso 1 1 calc R
C24 C 0.26995(18) 0.7423(2) 0.32261(18) 0.0430(8) Uani 1 1 d .
C25 C 0.48605(19) 0.4682(2) 0.29599(17) 0.0479(9) Uani 1 1 d .
H25 H 0.5396 0.4521 0.3197 0.057 Uiso 1 1 calc R
C26 C 0.4618(2) 0.4625(2) 0.21399(17) 0.0499(9) Uani 1 1 d .
C27 C 0.5208(2) 0.4332(3) 0.17820(18) 0.0645(11) Uani 1 1 d .
H27 H 0.5725 0.4178 0.2074 0.077 Uiso 1 1 calc R
C28 C 0.5027(2) 0.4270(3) 0.09905(19) 0.0703(11) Uani 1 1 d .
H28 H 0.5422 0.4079 0.0750 0.084 Uiso 1 1 calc R
C29 C 0.4263(2) 0.4492(2) 0.05681(19) 0.0667(11) Uani 1 1 d .
H29 H 0.4139 0.4446 0.0037 0.080 Uiso 1 1 calc R
C30 C 0.3671(2) 0.4784(2) 0.09161(18) 0.0571(10) Uani 1 1 d .
H30 H 0.3156 0.4937 0.0619 0.069 Uiso 1 1 calc R
C31 C 0.3842(2) 0.4848(2) 0.17065(17) 0.0487(9) Uani 1 1 d .
C32 C 0.44355(17) 0.5588(2) 0.46103(17) 0.0424(8) Uani 1 1 d .
C33 C 0.47378(18) 0.4955(2) 0.42098(16) 0.0432(8) Uani 1 1 d .
C34 C 0.53023(17) 0.4359(2) 0.45920(16) 0.0446(8) Uani 1 1 d .
H34 H 0.5501 0.3935 0.4325 0.054 Uiso 1 1 calc R
Co1 Co 0.10836(3) 0.38678(3) 0.37100(2) 0.04962(14) Uani 1 1 d .
N1 N 0.38377(14) 0.61469(18) 0.41642(13) 0.0426(7) Uani 1 1 d .
N2 N 0.44093(15) 0.49350(16) 0.34008(13) 0.0422(6) Uani 1 1 d .
O1 O 0.23215(14) 0.25514(16) 0.34770(14) 0.0700(7) Uani 1 1 d .
O2 O 0.27168(14) 0.32638(16) 0.47583(13) 0.0702(7) Uani 1 1 d .
O3 O 0.29361(12) 0.40086(14) 0.35769(12) 0.0536(6) Uani 1 1 d .
O4 O 0.10795(16) 0.35380(17) 0.20173(13) 0.0753(8) Uani 1 1 d .
O5 O 0.01486(14) 0.46846(18) 0.22257(13) 0.0751(8) Uani 1 1 d .
O6 O 0.16604(12) 0.49790(15) 0.24499(11) 0.0558(6) Uani 1 1 d .
O7 O 0.16799(14) 0.50019(16) 0.50965(12) 0.0643(7) Uani 1 1 d .
O8 O 0.07152(14) 0.57241(17) 0.40524(14) 0.0683(7) Uani 1 1 d .
O9 O 0.21907(13) 0.55373(14) 0.40025(12) 0.0560(6) Uani 1 1 d .
O10 O 0.27365(12) 0.67301(14) 0.28297(11) 0.0495(6) Uani 1 1 d .
O11 O 0.32535(13) 0.51408(14) 0.20142(11) 0.0515(6) Uani 1 1 d .
P1 P 0.23428(6) 0.34566(6) 0.38718(5) 0.0527(3) Uani 1 1 d .
P2 P 0.10487(6) 0.43208(7) 0.25680(5) 0.0559(3) Uani 1 1 d .
P3 P 0.14774(5) 0.51045(6) 0.42015(5) 0.0505(2) Uani 1 1 d .
Y1 Y 0.294147(18) 0.53561(2) 0.310793(16) 0.04125(10) 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'
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'
Y Y -2.7962 3.5667 '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
C2 C1 C5 106.7(4) . .
C2 C1 Co1 69.5(2) . .
C5 C1 Co1 67.9(2) . .
C2 C1 H1 126.7 . .
C5 C1 H1 126.7 . .
Co1 C1 H1 126.7 . .
C3 C2 C1 109.3(4) . .
C3 C2 Co1 68.9(2) . .
C1 C2 Co1 72.0(2) . .
C3 C2 H2 125.4 . .
C1 C2 H2 125.4 . .
Co1 C2 H2 125.4 . .
C2 C3 C4 109.4(4) . .
C2 C3 Co1 72.1(2) . .
C4 C3 Co1 70.0(2) . .
C2 C3 H3 125.3 . .
C4 C3 H3 125.3 . .
Co1 C3 H3 125.3 . .
C3 C4 C5 106.4(4) . .
C3 C4 Co1 70.4(2) . .
C5 C4 Co1 70.4(2) . .
C3 C4 H4 126.8 . .
C5 C4 H4 126.8 . .
Co1 C4 H4 126.8 . .
C1 C5 C4 108.3(4) . .
C1 C5 Co1 72.5(2) . .
C4 C5 Co1 69.1(2) . .
C1 C5 H5 125.8 . .
C4 C5 H5 125.8 . .
Co1 C5 H5 125.8 . .
O1 C6 C7 109.2(4) . .
O1 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
O1 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O2 C8 C9 113.1(3) . .
O2 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
O2 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 O4 114.1(4) . .
C11 C10 H10A 108.7 . .
O4 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
O4 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O5 C12 C13 116.6(4) . .
O5 C12 H12A 108.1 . .
C13 C12 H12A 108.1 . .
O5 C12 H12B 108.1 . .
C13 C12 H12B 108.1 . .
H12A C12 H12B 107.3 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O7 C14 C15 111.7(3) . .
O7 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
O7 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O8 C16 C17 120.5(4) . .
O8 C16 H16A 107.2 . .
C17 C16 H16A 107.2 . .
O8 C16 H16B 107.2 . .
C17 C16 H16B 107.2 . .
H16A C16 H16B 106.8 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 C19 126.2(3) . .
N1 C18 H18 116.9 . .
C19 C18 H18 116.9 . .
C20 C19 C24 120.2(3) . .
C20 C19 C18 116.5(3) . .
C24 C19 C18 123.1(3) . .
C21 C20 C19 120.3(3) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 C20 119.9(3) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 120.0(3) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 121.6(3) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
O10 C24 C23 119.3(3) . .
O10 C24 C19 122.7(3) . .
C23 C24 C19 118.0(3) . .
N2 C25 C26 126.4(3) . .
N2 C25 H25 116.8 . .
C26 C25 H25 116.8 . .
C31 C26 C27 120.1(3) . .
C31 C26 C25 123.3(3) . .
C27 C26 C25 116.5(3) . .
C28 C27 C26 120.2(3) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 119.3(3) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 121.1(3) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 C31 120.3(3) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
O11 C31 C30 118.0(3) . .
O11 C31 C26 123.0(3) . .
C30 C31 C26 119.0(3) . .
C33 C32 C34 120.9(3) . 3_666
C33 C32 N1 116.3(3) . .
C34 C32 N1 122.8(3) 3_666 .
C34 C33 C32 121.0(3) . .
C34 C33 N2 122.4(3) . .
C32 C33 N2 116.6(3) . .
C33 C34 C32 118.2(3) . 3_666
C33 C34 H34 120.9 . .
C32 C34 H34 120.9 3_666 .
C4 Co1 C3 39.68(15) . .
C4 Co1 C5 40.55(16) . .
C3 Co1 C5 66.44(17) . .
C4 Co1 C2 66.36(15) . .
C3 Co1 C2 39.05(15) . .
C5 Co1 C2 65.66(15) . .
C4 Co1 C1 67.07(16) . .
C3 Co1 C1 65.58(16) . .
C5 Co1 C1 39.62(15) . .
C2 Co1 C1 38.44(14) . .
C4 Co1 P1 110.77(16) . .
C3 Co1 P1 88.92(12) . .
C5 Co1 P1 151.23(16) . .
C2 Co1 P1 104.81(13) . .
C1 Co1 P1 142.56(14) . .
C4 Co1 P3 155.61(14) . .
C3 Co1 P3 135.49(15) . .
C5 Co1 P3 116.51(16) . .
C2 Co1 P3 98.77(13) . .
C1 Co1 P3 89.17(12) . .
P1 Co1 P3 91.28(4) . .
C4 Co1 P2 98.03(13) . .
C3 Co1 P2 132.86(15) . .
C5 Co1 P2 95.19(12) . .
C2 Co1 P2 160.73(11) . .
C1 Co1 P2 126.39(14) . .
P1 Co1 P2 91.03(4) . .
P3 Co1 P2 91.64(4) . .
C18 N1 C32 121.1(3) . .
C18 N1 Y1 128.44(19) . .
C32 N1 Y1 109.8(2) . .
C25 N2 C33 120.0(3) . .
C25 N2 Y1 131.1(2) . .
C33 N2 Y1 108.78(19) . .
C6 O1 P1 122.3(2) . .
C8 O2 P1 124.8(2) . .
P1 O3 Y1 136.45(12) . .
C10 O4 P2 135.3(3) . .
C12 O5 P2 120.8(2) . .
P2 O6 Y1 134.28(12) . .
C14 O7 P3 121.4(2) . .
C16 O8 P3 124.0(2) . .
P3 O9 Y1 136.48(12) . .
C24 O10 Y1 135.01(18) . .
C31 O11 Y1 143.04(18) . .
O3 P1 O1 107.23(13) . .
O3 P1 O2 109.34(12) . .
O1 P1 O2 103.89(14) . .
O3 P1 Co1 119.49(9) . .
O1 P1 Co1 107.16(10) . .
O2 P1 Co1 108.60(10) . .
O6 P2 O4 108.01(14) . .
O6 P2 O5 108.50(14) . .
O4 P2 O5 102.20(13) . .
O6 P2 Co1 120.09(9) . .
O4 P2 Co1 110.16(11) . .
O5 P2 Co1 106.41(10) . .
O9 P3 O7 108.16(13) . .
O9 P3 O8 110.29(15) . .
O7 P3 O8 101.28(14) . .
O9 P3 Co1 119.24(9) . .
O7 P3 Co1 107.11(10) . .
O8 P3 Co1 109.19(11) . .
O11 Y1 O10 90.26(8) . .
O11 Y1 O6 84.25(8) . .
O10 Y1 O6 93.50(8) . .
O11 Y1 O3 102.48(8) . .
O10 Y1 O3 165.92(8) . .
O6 Y1 O3 81.99(8) . .
O11 Y1 O9 161.32(7) . .
O10 Y1 O9 87.55(8) . .
O6 Y1 O9 77.38(7) . .
O3 Y1 O9 78.46(8) . .
O11 Y1 N1 122.56(8) . .
O10 Y1 N1 73.46(8) . .
O6 Y1 N1 149.29(8) . .
O3 Y1 N1 103.85(8) . .
O9 Y1 N1 74.45(8) . .
O11 Y1 N2 72.55(8) . .
O10 Y1 N2 113.34(8) . .
O6 Y1 N2 143.95(9) . .
O3 Y1 N2 76.75(8) . .
O9 Y1 N2 125.13(8) . .
N1 Y1 N2 65.35(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.387(5) .
C1 C5 1.418(5) .
C1 Co1 2.121(4) .
C1 H1 0.9800 .
C2 C3 1.384(5) .
C2 Co1 2.090(4) .
C2 H2 0.9800 .
C3 C4 1.389(5) .
C3 Co1 2.049(4) .
C3 H3 0.9800 .
C4 C5 1.422(6) .
C4 Co1 2.044(4) .
C4 H4 0.9800 .
C5 Co1 2.060(4) .
C5 H5 0.9800 .
C6 O1 1.426(4) .
C6 C7 1.493(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 O2 1.339(4) .
C8 C9 1.468(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.445(5) .
C10 O4 1.453(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O5 1.443(4) .
C12 C13 1.464(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 O7 1.444(4) .
C14 C15 1.494(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O8 1.436(4) .
C16 C17 1.468(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N1 1.273(4) .
C18 C19 1.452(4) .
C18 H18 0.9300 .
C19 C20 1.386(4) .
C19 C24 1.405(4) .
C20 C21 1.385(4) .
C20 H20 0.9300 .
C21 C22 1.375(4) .
C21 H21 0.9300 .
C22 C23 1.378(4) .
C22 H22 0.9300 .
C23 C24 1.386(4) .
C23 H23 0.9300 .
C24 O10 1.310(4) .
C25 N2 1.292(3) .
C25 C26 1.435(4) .
C25 H25 0.9300 .
C26 C31 1.388(4) .
C26 C27 1.391(4) .
C27 C28 1.386(4) .
C27 H27 0.9300 .
C28 C29 1.365(4) .
C28 H28 0.9300 .
C29 C30 1.382(4) .
C29 H29 0.9300 .
C30 C31 1.386(4) .
C30 H30 0.9300 .
C31 O11 1.333(4) .
C32 C33 1.396(4) .
C32 C34 1.397(4) 3_666
C32 N1 1.422(3) .
C33 C34 1.386(4) .
C33 N2 1.425(3) .
C34 C32 1.398(4) 3_666
C34 H34 0.9300 .
Co1 P1 2.1641(10) .
Co1 P3 2.1646(10) .
Co1 P2 2.1653(10) .
N1 Y1 2.449(2) .
N2 Y1 2.483(2) .
O1 P1 1.584(3) .
O2 P1 1.593(2) .
O3 P1 1.515(2) .
O3 Y1 2.275(2) .
O4 P2 1.587(3) .
O5 P2 1.591(2) .
O6 P2 1.510(2) .
O6 Y1 2.264(2) .
O7 P3 1.572(2) .
O8 P3 1.577(2) .
O9 P3 1.499(2) .
O9 Y1 2.303(2) .
O10 Y1 2.218(2) .
O11 Y1 2.191(2) .
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
C5 C1 C2 C3 -1.1(4) . .
Co1 C1 C2 C3 -59.0(3) . .
C5 C1 C2 Co1 57.9(3) . .
C1 C2 C3 C4 0.6(5) . .
Co1 C2 C3 C4 -60.3(3) . .
C1 C2 C3 Co1 60.9(3) . .
C2 C3 C4 C5 0.1(4) . .
Co1 C3 C4 C5 -61.5(3) . .
C2 C3 C4 Co1 61.6(3) . .
C2 C1 C5 C4 1.2(4) . .
Co1 C1 C5 C4 60.1(3) . .
C2 C1 C5 Co1 -59.0(3) . .
C3 C4 C5 C1 -0.8(4) . .
Co1 C4 C5 C1 -62.3(3) . .
C3 C4 C5 Co1 61.5(3) . .
N1 C18 C19 C20 172.6(3) . .
N1 C18 C19 C24 -11.6(5) . .
C24 C19 C20 C21 0.4(5) . .
C18 C19 C20 C21 176.3(3) . .
C19 C20 C21 C22 -1.1(6) . .
C20 C21 C22 C23 0.6(6) . .
C21 C22 C23 C24 0.6(6) . .
C22 C23 C24 O10 -178.8(3) . .
C22 C23 C24 C19 -1.3(5) . .
C20 C19 C24 O10 178.2(3) . .
C18 C19 C24 O10 2.6(5) . .
C20 C19 C24 C23 0.8(5) . .
C18 C19 C24 C23 -174.8(3) . .
N2 C25 C26 C31 0.4(6) . .
N2 C25 C26 C27 -179.9(3) . .
C31 C26 C27 C28 0.6(6) . .
C25 C26 C27 C28 -179.1(3) . .
C26 C27 C28 C29 -0.5(6) . .
C27 C28 C29 C30 0.6(6) . .
C28 C29 C30 C31 -0.6(6) . .
C29 C30 C31 O11 179.4(3) . .
C29 C30 C31 C26 0.7(5) . .
C27 C26 C31 O11 -179.3(3) . .
C25 C26 C31 O11 0.4(5) . .
C27 C26 C31 C30 -0.7(5) . .
C25 C26 C31 C30 179.0(3) . .
C34 C32 C33 C34 0.4(5) 3_666 .
N1 C32 C33 C34 -177.9(3) . .
C34 C32 C33 N2 177.7(3) 3_666 .
N1 C32 C33 N2 -0.5(4) . .
C32 C33 C34 C32 -0.4(5) . 3_666
N2 C33 C34 C32 -177.6(3) . 3_666
C5 C4 Co1 C3 116.5(4) . .
C3 C4 Co1 C5 -116.5(4) . .
C3 C4 Co1 C2 -36.9(2) . .
C5 C4 Co1 C2 79.6(3) . .
C3 C4 Co1 C1 -78.9(3) . .
C5 C4 Co1 C1 37.6(2) . .
C3 C4 Co1 P1 60.7(3) . .
C5 C4 Co1 P1 177.2(2) . .
C3 C4 Co1 P3 -92.7(5) . .
C5 C4 Co1 P3 23.8(5) . .
C3 C4 Co1 P2 154.9(3) . .
C5 C4 Co1 P2 -88.6(3) . .
C2 C3 Co1 C4 -119.3(4) . .
C2 C3 Co1 C5 -79.9(3) . .
C4 C3 Co1 C5 39.4(2) . .
C4 C3 Co1 C2 119.3(4) . .
C2 C3 Co1 C1 -36.3(2) . .
C4 C3 Co1 C1 82.9(3) . .
C2 C3 Co1 P1 115.4(2) . .
C4 C3 Co1 P1 -125.3(3) . .
C2 C3 Co1 P3 24.7(3) . .
C4 C3 Co1 P3 144.0(3) . .
C2 C3 Co1 P2 -154.2(2) . .
C4 C3 Co1 P2 -34.9(3) . .
C1 C5 Co1 C4 118.2(4) . .
C1 C5 Co1 C3 79.6(3) . .
C4 C5 Co1 C3 -38.6(2) . .
C1 C5 Co1 C2 36.7(3) . .
C4 C5 Co1 C2 -81.5(3) . .
C4 C5 Co1 C1 -118.2(4) . .
C1 C5 Co1 P1 112.8(4) . .
C4 C5 Co1 P1 -5.4(4) . .
C1 C5 Co1 P3 -51.1(3) . .
C4 C5 Co1 P3 -169.3(2) . .
C1 C5 Co1 P2 -145.5(3) . .
C4 C5 Co1 P2 96.3(3) . .
C3 C2 Co1 C4 37.4(2) . .
C1 C2 Co1 C4 -82.4(3) . .
C1 C2 Co1 C3 -119.8(4) . .
C3 C2 Co1 C5 82.0(3) . .
C1 C2 Co1 C5 -37.8(3) . .
C3 C2 Co1 C1 119.8(4) . .
C3 C2 Co1 P1 -69.1(2) . .
C1 C2 Co1 P1 171.1(2) . .
C3 C2 Co1 P3 -162.8(2) . .
C1 C2 Co1 P3 77.4(3) . .
C3 C2 Co1 P2 75.3(6) . .
C1 C2 Co1 P2 -44.6(6) . .
C2 C1 Co1 C4 80.4(3) . .
C5 C1 Co1 C4 -38.5(3) . .
C2 C1 Co1 C3 36.9(2) . .
C5 C1 Co1 C3 -82.0(3) . .
C2 C1 Co1 C5 118.8(4) . .
C5 C1 Co1 C2 -118.8(4) . .
C2 C1 Co1 P1 -14.3(4) . .
C5 C1 Co1 P1 -133.1(3) . .
C2 C1 Co1 P3 -105.3(3) . .
C5 C1 Co1 P3 135.9(3) . .
C2 C1 Co1 P2 163.3(2) . .
C5 C1 Co1 P2 44.4(3) . .
C19 C18 N1 C32 -179.5(3) . .
C19 C18 N1 Y1 -9.6(5) . .
C33 C32 N1 C18 -152.0(3) . .
C34 C32 N1 C18 29.8(5) 3_666 .
C33 C32 N1 Y1 36.4(3) . .
C34 C32 N1 Y1 -141.8(3) 3_666 .
C26 C25 N2 C33 179.8(3) . .
C26 C25 N2 Y1 3.9(5) . .
C34 C33 N2 C25 -34.3(5) . .
C32 C33 N2 C25 148.4(3) . .
C34 C33 N2 Y1 142.5(3) . .
C32 C33 N2 Y1 -34.8(3) . .
C7 C6 O1 P1 164.8(3) . .
C9 C8 O2 P1 -156.4(3) . .
C11 C10 O4 P2 -82.0(5) . .
C13 C12 O5 P2 122.2(4) . .
C15 C14 O7 P3 -162.9(3) . .
C17 C16 O8 P3 -111.5(4) . .
C23 C24 O10 Y1 -149.8(2) . .
C19 C24 O10 Y1 32.8(5) . .
C30 C31 O11 Y1 173.7(2) . .
C26 C31 O11 Y1 -7.6(6) . .
Y1 O3 P1 O1 133.27(18) . .
Y1 O3 P1 O2 -114.69(19) . .
Y1 O3 P1 Co1 11.2(2) . .
C6 O1 P1 O3 37.8(3) . .
C6 O1 P1 O2 -77.9(3) . .
C6 O1 P1 Co1 167.2(3) . .
C8 O2 P1 O3 -5.3(4) . .
C8 O2 P1 O1 108.9(3) . .
C8 O2 P1 Co1 -137.3(3) . .
C4 Co1 P1 O3 138.97(17) . .
C3 Co1 P1 O3 172.83(18) . .
C5 Co1 P1 O3 142.7(3) . .
C2 Co1 P1 O3 -151.11(17) . .
C1 Co1 P1 O3 -142.0(2) . .
P3 Co1 P1 O3 -51.68(11) . .
P2 Co1 P1 O3 39.98(11) . .
C4 Co1 P1 O1 16.91(17) . .
C3 Co1 P1 O1 50.77(18) . .
C5 Co1 P1 O1 20.7(3) . .
C2 Co1 P1 O1 86.83(17) . .
C1 Co1 P1 O1 96.0(2) . .
P3 Co1 P1 O1 -173.74(11) . .
P2 Co1 P1 O1 -82.08(11) . .
C4 Co1 P1 O2 -94.75(17) . .
C3 Co1 P1 O2 -60.89(18) . .
C5 Co1 P1 O2 -91.0(3) . .
C2 Co1 P1 O2 -24.83(17) . .
C1 Co1 P1 O2 -15.7(2) . .
P3 Co1 P1 O2 74.60(11) . .
P2 Co1 P1 O2 166.26(11) . .
Y1 O6 P2 O4 -101.66(19) . .
Y1 O6 P2 O5 148.27(17) . .
Y1 O6 P2 Co1 25.7(2) . .
C10 O4 P2 O6 19.5(4) . .
C10 O4 P2 O5 133.8(4) . .
C10 O4 P2 Co1 -113.4(4) . .
C12 O5 P2 O6 21.9(3) . .
C12 O5 P2 O4 -92.0(3) . .
C12 O5 P2 Co1 152.5(3) . .
C4 Co1 P2 O6 -168.54(19) . .
C3 Co1 P2 O6 -146.87(19) . .
C5 Co1 P2 O6 150.7(2) . .
C2 Co1 P2 O6 156.9(5) . .
C1 Co1 P2 O6 124.09(18) . .
P1 Co1 P2 O6 -57.39(12) . .
P3 Co1 P2 O6 33.92(12) . .
C4 Co1 P2 O4 -42.15(19) . .
C3 Co1 P2 O4 -20.5(2) . .
C5 Co1 P2 O4 -82.89(19) . .
C2 Co1 P2 O4 -76.7(5) . .
C1 Co1 P2 O4 -109.53(18) . .
P1 Co1 P2 O4 69.00(11) . .
P3 Co1 P2 O4 160.30(11) . .
C4 Co1 P2 O5 67.90(19) . .
C3 Co1 P2 O5 89.6(2) . .
C5 Co1 P2 O5 27.2(2) . .
C2 Co1 P2 O5 33.3(5) . .
C1 Co1 P2 O5 0.52(19) . .
P1 Co1 P2 O5 179.04(11) . .
P3 Co1 P2 O5 -89.65(11) . .
Y1 O9 P3 O7 135.29(19) . .
Y1 O9 P3 O8 -114.8(2) . .
Y1 O9 P3 Co1 12.7(2) . .
C14 O7 P3 O9 39.0(3) . .
C14 O7 P3 O8 -77.0(3) . .
C14 O7 P3 Co1 168.7(3) . .
C16 O8 P3 O9 12.3(3) . .
C16 O8 P3 O7 126.6(3) . .
C16 O8 P3 Co1 -120.6(3) . .
C4 Co1 P3 O9 -163.9(4) . .
C3 Co1 P3 O9 130.6(2) . .
C5 Co1 P3 O9 -146.88(17) . .
C2 Co1 P3 O9 146.01(17) . .
C1 Co1 P3 O9 -176.63(18) . .
P1 Co1 P3 O9 40.81(12) . .
P2 Co1 P3 O9 -50.25(12) . .
C4 Co1 P3 O7 73.0(4) . .
C3 Co1 P3 O7 7.5(2) . .
C5 Co1 P3 O7 90.02(17) . .
C2 Co1 P3 O7 22.92(17) . .
C1 Co1 P3 O7 60.27(18) . .
P1 Co1 P3 O7 -82.28(11) . .
P2 Co1 P3 O7 -173.35(11) . .
C4 Co1 P3 O8 -35.9(4) . .
C3 Co1 P3 O8 -101.4(2) . .
C5 Co1 P3 O8 -18.88(17) . .
C2 Co1 P3 O8 -85.98(17) . .
C1 Co1 P3 O8 -48.62(17) . .
P1 Co1 P3 O8 168.82(11) . .
P2 Co1 P3 O8 77.75(11) . .
C31 O11 Y1 O10 122.8(4) . .
C31 O11 Y1 O6 -143.7(4) . .
C31 O11 Y1 O3 -63.3(4) . .
C31 O11 Y1 O9 -154.1(3) . .
C31 O11 Y1 N1 52.4(4) . .
C31 O11 Y1 N2 8.3(3) . .
C24 O10 Y1 O11 -161.5(3) . .
C24 O10 Y1 O6 114.3(3) . .
C24 O10 Y1 O3 43.5(4) . .
C24 O10 Y1 O9 37.1(3) . .
C24 O10 Y1 N1 -37.4(3) . .
C24 O10 Y1 N2 -90.4(3) . .
P2 O6 Y1 O11 125.9(2) . .
P2 O6 Y1 O10 -144.18(19) . .
P2 O6 Y1 O3 22.41(19) . .
P2 O6 Y1 O9 -57.48(19) . .
P2 O6 Y1 N1 -81.3(3) . .
P2 O6 Y1 N2 76.5(2) . .
P1 O3 Y1 O11 -126.44(18) . .
P1 O3 Y1 O10 27.9(4) . .
P1 O3 Y1 O6 -44.19(18) . .
P1 O3 Y1 O9 34.48(18) . .
P1 O3 Y1 N1 105.08(19) . .
P1 O3 Y1 N2 165.1(2) . .
P3 O9 Y1 O11 45.8(4) . .
P3 O9 Y1 O10 129.3(2) . .
P3 O9 Y1 O6 35.2(2) . .
P3 O9 Y1 O3 -49.1(2) . .
P3 O9 Y1 N1 -157.2(2) . .
P3 O9 Y1 N2 -113.6(2) . .
C18 N1 Y1 O11 103.8(3) . .
C32 N1 Y1 O11 -85.4(2) . .
C18 N1 Y1 O10 24.4(3) . .
C32 N1 Y1 O10 -164.8(2) . .
C18 N1 Y1 O6 -43.6(3) . .
C32 N1 Y1 O6 127.2(2) . .
C18 N1 Y1 O3 -141.3(3) . .
C32 N1 Y1 O3 29.5(2) . .
C18 N1 Y1 O9 -67.7(3) . .
C32 N1 Y1 O9 103.1(2) . .
C18 N1 Y1 N2 150.6(3) . .
C32 N1 Y1 N2 -38.62(19) . .
C25 N2 Y1 O11 -5.9(3) . .
C33 N2 Y1 O11 177.9(2) . .
C25 N2 Y1 O10 -88.4(3) . .
C33 N2 Y1 O10 95.4(2) . .
C25 N2 Y1 O6 46.5(3) . .
C33 N2 Y1 O6 -129.74(19) . .
C25 N2 Y1 O3 102.0(3) . .
C33 N2 Y1 O3 -74.3(2) . .
C25 N2 Y1 O9 167.4(3) . .
C33 N2 Y1 O9 -8.9(2) . .
C25 N2 Y1 N1 -145.7(3) . .
C33 N2 Y1 N1 37.98(19) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.101 0.047 0.207 9 0 ' '
2 0.656 0.198 0.361 169 11 ' '
3 0.656 0.302 0.861 169 11 ' '
4 0.101 0.453 0.707 9 0 ' '
5 0.899 0.547 0.293 9 0 ' '
6 0.344 0.698 0.139 170 11 ' '
7 0.344 0.802 0.639 170 11 ' '
8 0.899 0.953 0.793 9 0 ' '
