#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:07:12 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143468 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/01/1520134.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_1520134
loop_
_publ_author_name
'Wu, Jianfeng'
'Zhao, Lang'
'Zhang, Peng'
'Zhang, Li'
'Guo, Mei'
'Tang, Jinkui'
_publ_section_title
;
 Linear 3d-4f compounds: synthesis, structure, and determination of the
 d-f magnetic interaction.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11935
_journal_page_last               11942
_journal_paper_doi               10.1039/c5dt01382h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C78 H74 Co2 N4 O26 Y2'
_chemical_formula_sum            'C78 H74 Co2 N4 O26 Y2'
_chemical_formula_weight         1779.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.2330(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.133(2)
_cell_length_b                   17.0815(15)
_cell_length_c                   22.658(3)
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.69
_cell_measurement_theta_min      2.16
_cell_volume                     7986.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.1398
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24208
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         1.548
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3649
_reflns_number_total             7858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01382h2.cif
_cod_data_source_block           Y2Co2
_cod_depositor_comments
'Adding full bibliography for 1520123--1520137.cif.'
_cod_database_code               1520134
_audit_block_doi                 10.5517/cc14htk0
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.2235(4) -0.0188(6) 0.2941(5) 0.096(3) Uani 1 1 d . U .
H1A H 0.2151 -0.0740 0.2875 0.144 Uiso 1 1 calc R U .
H1B H 0.1841 0.0095 0.2649 0.144 Uiso 1 1 calc R U .
H1C H 0.2394 -0.0057 0.3415 0.144 Uiso 1 1 calc R U .
C2 C 0.33066(19) -0.0328(3) 0.3127(3) 0.061(2) Uani 1 1 d G U .
C3 C 0.3505(3) -0.0812(4) 0.3695(3) 0.100(3) Uani 1 1 d G U .
H3 H 0.3231 -0.0900 0.3864 0.120 Uiso 1 1 calc R U .
C4 C 0.4111(3) -0.1166(3) 0.4011(3) 0.117(4) Uani 1 1 d G U .
H4 H 0.4243 -0.1490 0.4391 0.141 Uiso 1 1 calc R U .
C5 C 0.4519(2) -0.1036(3) 0.3758(3) 0.096(3) Uani 1 1 d G U .
H5 H 0.4925 -0.1273 0.3970 0.115 Uiso 1 1 calc R U .
C6 C 0.4321(2) -0.0551(3) 0.3190(3) 0.059(2) Uani 1 1 d G U .
C7 C 0.3715(2) -0.0197(3) 0.2875(2) 0.0516(19) Uani 1 1 d G U .
C8 C 0.4777(3) -0.0455(4) 0.2970(4) 0.058(2) Uani 1 1 d . U .
H8 H 0.5104 -0.0826 0.3111 0.069 Uiso 1 1 calc R U .
C9 C 0.1475(3) 0.2242(5) 0.0479(5) 0.108(4) Uani 1 1 d . U .
H9A H 0.1210 0.1912 0.0576 0.162 Uiso 1 1 calc R U .
H9B H 0.1363 0.2164 0.0010 0.162 Uiso 1 1 calc R U .
H9C H 0.1404 0.2780 0.0544 0.162 Uiso 1 1 calc R U .
C10 C 0.25916(19) 0.2531(3) 0.0953(3) 0.063(2) Uani 1 1 d G U .
C11 C 0.2456(2) 0.3187(3) 0.0536(2) 0.076(3) Uani 1 1 d G U .
H11 H 0.2028 0.3331 0.0230 0.091 Uiso 1 1 calc R U .
C12 C 0.2959(3) 0.3628(3) 0.0578(3) 0.096(3) Uani 1 1 d G U .
H12 H 0.2868 0.4066 0.0300 0.115 Uiso 1 1 calc R U .
C13 C 0.3598(3) 0.3412(3) 0.1036(3) 0.084(3) Uani 1 1 d G U .
H13 H 0.3935 0.3707 0.1065 0.101 Uiso 1 1 calc R U .
C14 C 0.37343(18) 0.2756(3) 0.1453(2) 0.056(2) Uani 1 1 d G U .
C15 C 0.3231(2) 0.2316(2) 0.1411(2) 0.0482(18) Uani 1 1 d G U .
C16 C 0.4408(3) 0.2579(4) 0.1898(4) 0.0530(19) Uani 1 1 d . U .
H16 H 0.4700 0.2949 0.1917 0.064 Uiso 1 1 calc R U .
C17 C 0.1538(3) -0.0159(6) 0.0736(4) 0.060(2) Uani 1 1 d . U .
C18 C 0.1047(2) -0.0698(4) 0.0207(3) 0.067(2) Uani 1 1 d G U .
C19 C 0.0461(3) -0.0396(3) -0.0316(3) 0.098(3) Uani 1 1 d G U .
H19 H 0.0385 0.0140 -0.0342 0.118 Uiso 1 1 calc R U .
C20 C -0.0011(2) -0.0895(5) -0.0799(3) 0.110(4) Uani 1 1 d G U .
H20 H -0.0403 -0.0694 -0.1149 0.132 Uiso 1 1 calc R U .
C21 C 0.0103(3) -0.1697(4) -0.0760(3) 0.116(4) Uani 1 1 d G U .
H21 H -0.0213 -0.2031 -0.1084 0.139 Uiso 1 1 calc R U .
C22 C 0.0689(4) -0.1999(3) -0.0237(4) 0.125(4) Uani 1 1 d G U .
H22 H 0.0765 -0.2535 -0.0211 0.150 Uiso 1 1 calc R U .
C23 C 0.1161(3) -0.1499(4) 0.0247(3) 0.092(3) Uani 1 1 d G U .
H23 H 0.1553 -0.1701 0.0597 0.111 Uiso 1 1 calc R U .
C24 C 0.1994(4) 0.1708(5) 0.2305(4) 0.062(2) Uani 1 1 d . U .
C25 C 0.1735(3) 0.2187(3) 0.2672(2) 0.063(2) Uani 1 1 d G U .
C26 C 0.1202(3) 0.1910(3) 0.2689(3) 0.091(3) Uani 1 1 d G U .
H26 H 0.0997 0.1451 0.2458 0.109 Uiso 1 1 calc R U .
C27 C 0.0974(2) 0.2320(4) 0.3051(3) 0.101(3) Uani 1 1 d G U .
H27 H 0.0617 0.2135 0.3062 0.121 Uiso 1 1 calc R U .
C28 C 0.1280(3) 0.3007(4) 0.3396(3) 0.095(3) Uani 1 1 d G U .
H28 H 0.1128 0.3281 0.3638 0.114 Uiso 1 1 calc R U .
C29 C 0.1813(3) 0.3283(3) 0.3379(3) 0.084(3) Uani 1 1 d G U .
H29 H 0.2018 0.3743 0.3610 0.101 Uiso 1 1 calc R U .
C30 C 0.2041(2) 0.2873(3) 0.3017(3) 0.070(2) Uani 1 1 d G U .
H30 H 0.2398 0.3058 0.3006 0.084 Uiso 1 1 calc R U .
C31 C 0.3302(3) 0.0286(4) 0.0871(3) 0.0411(16) Uani 1 1 d . U .
C32 C 0.3240(2) -0.0276(3) 0.0331(2) 0.0471(18) Uani 1 1 d G U .
C33 C 0.3743(2) -0.0342(3) 0.0204(3) 0.071(2) Uani 1 1 d G U .
H33 H 0.4108 -0.0026 0.0442 0.085 Uiso 1 1 calc R U .
C34 C 0.3701(2) -0.0881(4) -0.0278(3) 0.086(3) Uani 1 1 d G U .
H34 H 0.4037 -0.0925 -0.0363 0.103 Uiso 1 1 calc R U .
C35 C 0.3155(3) -0.1353(3) -0.0632(2) 0.086(3) Uani 1 1 d G U .
H35 H 0.3127 -0.1713 -0.0955 0.103 Uiso 1 1 calc R U .
C36 C 0.2653(2) -0.1287(3) -0.0505(3) 0.084(3) Uani 1 1 d G U .
H36 H 0.2288 -0.1602 -0.0743 0.100 Uiso 1 1 calc R U .
C37 C 0.2695(2) -0.0748(3) -0.0023(3) 0.061(2) Uani 1 1 d G U .
H37 H 0.2358 -0.0704 0.0062 0.073 Uiso 1 1 calc R U .
C38 C 0.4961(4) 0.1330(6) 0.3950(4) 0.083(3) Uani 1 1 d . U .
H38A H 0.5304 0.1095 0.3915 0.124 Uiso 1 1 calc R U .
H38B H 0.4869 0.1013 0.4239 0.124 Uiso 1 1 calc R U .
H38C H 0.5091 0.1843 0.4147 0.124 Uiso 1 1 calc R U .
C39 C 0.3852(6) 0.3214(7) 0.3221(6) 0.130(4) Uani 1 1 d . U .
H39A H 0.3613 0.3621 0.3283 0.195 Uiso 1 1 calc R U .
H39B H 0.3743 0.3206 0.2749 0.195 Uiso 1 1 calc R U .
H39C H 0.4308 0.3310 0.3517 0.195 Uiso 1 1 calc R U .
Co1 Co 0.41112(4) 0.10137(5) 0.22409(4) 0.0401(3) Uani 1 1 d . . .
N1 N 0.4654(2) 0.1965(3) 0.2274(3) 0.0431(14) Uani 1 1 d . . .
N2 N 0.4760(2) 0.0111(3) 0.2589(3) 0.0437(14) Uani 1 1 d . . .
O1 O 0.2718(2) 0.0023(3) 0.2767(2) 0.0666(15) Uani 1 1 d . U .
O2 O 0.34977(19) 0.0295(3) 0.2345(2) 0.0465(12) Uani 1 1 d . U .
O3 O 0.2135(2) 0.2051(3) 0.0930(2) 0.0648(15) Uani 1 1 d . U .
O4 O 0.33205(19) 0.1706(3) 0.1819(2) 0.0465(12) Uani 1 1 d . U .
O5 O 0.1655(2) 0.1198(4) 0.1870(3) 0.0784(18) Uani 1 1 d . U .
O6 O 0.2564(2) 0.1833(3) 0.2444(3) 0.0704(16) Uani 1 1 d . U .
O7 O 0.1514(2) 0.0565(4) 0.0595(3) 0.0647(15) Uani 1 1 d . U .
O8 O 0.1982(2) -0.0430(3) 0.1307(3) 0.0664(15) Uani 1 1 d . U .
O9 O 0.2801(2) 0.0389(3) 0.0895(2) 0.0508(12) Uani 1 1 d . U .
O10 O 0.3840(2) 0.0602(3) 0.1259(2) 0.0476(12) Uani 1 1 d . U .
O11 O 0.4401(2) 0.1388(3) 0.3288(2) 0.0656(15) Uani 1 1 d . U .
H11A H 0.4165 0.1733 0.3287 0.098 Uiso 1 1 calc DR U .
O12 O 0.3694(3) 0.2476(4) 0.3393(3) 0.0931(19) Uani 1 1 d . U .
H12A H 0.3309 0.2382 0.3125 0.140 Uiso 1 1 calc DR U .
O13 O 0.5000 0.4743(17) 0.2500 0.447(17) Uani 1 2 d S TU P
Y1 Y 0.24942(3) 0.08341(5) 0.16471(3) 0.0505(3) 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'
Co Co 0.3494 0.9721 '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'
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
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 124.7(4) . .
O1 C2 C7 115.2(4) . .
C3 C2 C7 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C8 115.7(4) . .
C7 C6 C8 124.3(4) . .
O2 C7 C6 123.8(4) . .
O2 C7 C2 116.1(4) . .
C6 C7 C2 120.0 . .
N2 C8 C6 123.9(6) . .
N2 C8 H8 118.1 . .
C6 C8 H8 118.1 . .
O3 C9 H9A 109.5 . .
O3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 C11 124.2(4) . .
O3 C10 C15 115.8(4) . .
C11 C10 C15 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C16 115.5(4) . .
C15 C14 C16 124.5(4) . .
O4 C15 C14 123.6(4) . .
O4 C15 C10 116.3(4) . .
C14 C15 C10 120.0 . .
N1 C16 C14 127.2(6) . .
N1 C16 H16 116.4 . .
C14 C16 H16 116.4 . .
O8 C17 O7 121.1(8) . .
O8 C17 C18 119.7(8) . .
O7 C17 C18 119.2(7) . .
O8 C17 Y1 61.3(4) . .
O7 C17 Y1 59.8(4) . .
C18 C17 Y1 175.1(5) . .
C19 C18 C23 120.0 . .
C19 C18 C17 119.3(6) . .
C23 C18 C17 120.6(6) . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O5 C24 O6 120.0(7) . .
O5 C24 C25 121.4(7) . .
O6 C24 C25 118.7(7) . .
O5 C24 Y1 59.6(4) . .
O6 C24 Y1 60.3(4) . .
C25 C24 Y1 179.0(6) . .
C26 C25 C30 120.0 . .
C26 C25 C24 119.0(5) . .
C30 C25 C24 121.0(5) . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
O10 C31 O9 125.7(6) . .
O10 C31 C32 118.5(6) . .
O9 C31 C32 115.8(6) . .
C33 C32 C37 120.0 . .
C33 C32 C31 119.5(4) . .
C37 C32 C31 120.4(4) . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
O11 C38 H38A 109.5 . .
O11 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O11 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O12 C39 H39A 109.5 . .
O12 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O12 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O4 Co1 O2 80.89(18) . .
O4 Co1 N2 166.90(19) . .
O2 Co1 N2 87.59(19) . .
O4 Co1 N1 88.97(19) . .
O2 Co1 N1 163.7(2) . .
N2 Co1 N1 103.6(2) . .
O4 Co1 O10 89.76(17) . .
O2 Co1 O10 94.38(18) . .
N2 Co1 O10 84.91(19) . .
N1 Co1 O10 98.38(19) . .
O4 Co1 O11 91.99(17) . .
O2 Co1 O11 83.9(2) . .
N2 Co1 O11 92.9(2) . .
N1 Co1 O11 83.7(2) . .
O10 Co1 O11 177.30(19) . .
O4 Co1 Y1 42.19(13) . .
O2 Co1 Y1 40.42(12) . .
N2 Co1 Y1 125.06(14) . .
N1 Co1 Y1 131.16(14) . .
O10 Co1 Y1 83.55(12) . .
O11 Co1 Y1 96.38(14) . .
C16 N1 N1 116.0(4) . 2_655
C16 N1 Co1 123.5(4) . .
N1 N1 Co1 120.4(2) 2_655 .
C8 N2 N2 116.6(5) . 2_655
C8 N2 Co1 125.4(5) . .
N2 N2 Co1 117.9(3) 2_655 .
C2 O1 C1 117.6(6) . .
C2 O1 Y1 115.5(3) . .
C1 O1 Y1 125.9(5) . .
C7 O2 Co1 121.2(3) . .
C7 O2 Y1 131.2(3) . .
Co1 O2 Y1 104.50(18) . .
C10 O3 C9 118.5(6) . .
C10 O3 Y1 118.5(3) . .
C9 O3 Y1 122.9(5) . .
C15 O4 Co1 124.1(3) . .
C15 O4 Y1 124.1(3) . .
Co1 O4 Y1 102.70(19) . .
C24 O5 Y1 93.8(5) . .
C24 O6 Y1 92.8(5) . .
C17 O7 Y1 92.6(4) . .
C17 O8 Y1 91.2(5) . .
C31 O9 Y1 139.9(4) . .
C31 O10 Co1 122.1(4) . .
C38 O11 Co1 136.4(5) . .
C38 O11 H11A 109.5 . .
Co1 O11 H11A 112.2 . .
C39 O12 H12A 109.5 . .
O2 Y1 O9 75.45(15) . .
O2 Y1 O4 68.79(15) . .
O9 Y1 O4 76.24(15) . .
O2 Y1 O7 139.62(18) . .
O9 Y1 O7 74.28(16) . .
O4 Y1 O7 127.28(18) . .
O2 Y1 O8 92.53(17) . .
O9 Y1 O8 77.12(17) . .
O4 Y1 O8 150.56(16) . .
O7 Y1 O8 55.01(18) . .
O2 Y1 O5 131.43(17) . .
O9 Y1 O5 149.93(16) . .
O4 Y1 O5 122.27(18) . .
O7 Y1 O5 75.70(18) . .
O8 Y1 O5 87.17(19) . .
O2 Y1 O6 97.37(16) . .
O9 Y1 O6 148.78(18) . .
O4 Y1 O6 72.89(16) . .
O7 Y1 O6 122.14(18) . .
O8 Y1 O6 134.01(18) . .
O5 Y1 O6 53.39(17) . .
O2 Y1 O3 132.05(16) . .
O9 Y1 O3 86.01(16) . .
O4 Y1 O3 63.92(15) . .
O7 Y1 O3 71.28(19) . .
O8 Y1 O3 126.17(17) . .
O5 Y1 O3 82.83(19) . .
O6 Y1 O3 76.43(17) . .
O2 Y1 O1 61.19(15) . .
O9 Y1 O1 122.86(16) . .
O4 Y1 O1 115.56(14) . .
O7 Y1 O1 117.13(18) . .
O8 Y1 O1 70.03(16) . .
O5 Y1 O1 73.38(18) . .
O6 Y1 O1 75.95(18) . .
O3 Y1 O1 150.87(17) . .
O2 Y1 C17 116.6(2) . .
O9 Y1 C17 73.01(19) . .
O4 Y1 C17 145.7(2) . .
O7 Y1 C17 27.57(19) . .
O8 Y1 C17 27.5(2) . .
O5 Y1 C17 81.2(2) . .
O6 Y1 C17 134.57(19) . .
O3 Y1 C17 98.7(2) . .
O1 Y1 C17 94.1(2) . .
O2 Y1 C24 116.22(19) . .
O9 Y1 C24 164.5(2) . .
O4 Y1 C24 97.9(2) . .
O7 Y1 C24 99.1(2) . .
O8 Y1 C24 111.0(2) . .
O5 Y1 C24 26.58(19) . .
O6 Y1 C24 26.81(19) . .
O3 Y1 C24 78.5(2) . .
O1 Y1 C24 72.6(2) . .
C17 Y1 C24 107.8(2) . .
O2 Y1 Co1 35.08(11) . .
O9 Y1 Co1 65.35(11) . .
O4 Y1 Co1 35.10(10) . .
O7 Y1 Co1 138.74(13) . .
O8 Y1 Co1 119.90(13) . .
O5 Y1 Co1 143.73(13) . .
O6 Y1 Co1 91.11(12) . .
O3 Y1 Co1 97.01(11) . .
O1 Y1 Co1 92.60(10) . .
C17 Y1 Co1 134.02(16) . .
C24 Y1 Co1 117.61(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.456(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 O1 1.358(6) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 C8 1.434(8) .
C7 O2 1.330(5) .
C8 N2 1.283(8) .
C8 H8 0.9300 .
C9 O3 1.414(8) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 O3 1.354(6) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 C16 1.433(7) .
C15 O4 1.334(5) .
C16 N1 1.285(8) .
C16 H16 0.9300 .
C17 O8 1.265(9) .
C17 O7 1.271(9) .
C17 C18 1.487(9) .
C17 Y1 2.744(8) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 C23 1.3900 .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 O5 1.250(9) .
C24 O6 1.259(8) .
C24 C25 1.513(8) .
C24 Y1 2.788(8) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O10 1.252(7) .
C31 O9 1.251(7) .
C31 C32 1.500(7) .
C32 C33 1.3900 .
C32 C37 1.3900 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O11 1.409(7) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 O12 1.427(11) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
Co1 O4 2.015(4) .
Co1 O2 2.029(4) .
Co1 N2 2.043(5) .
Co1 N1 2.065(5) .
Co1 O10 2.088(4) .
Co1 O11 2.191(5) .
Co1 Y1 3.4187(10) .
N1 N1 1.437(9) 2_655
N2 N2 1.410(10) 2_655
O1 Y1 2.689(5) .
O2 Y1 2.290(4) .
O3 Y1 2.500(5) .
O4 Y1 2.354(4) .
O5 Y1 2.410(5) .
O6 Y1 2.426(5) .
O7 Y1 2.374(5) .
O8 Y1 2.407(5) .
O9 Y1 2.311(5) .
O11 H11A 0.8200 .
O12 H12A 0.8200 .
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_4
O1 C2 C3 C4 177.6(6) .
C7 C2 C3 C4 0.0 .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 C7 0.0 .
C4 C5 C6 C8 -179.9(6) .
C5 C6 C7 O2 177.6(5) .
C8 C6 C7 O2 -2.5(7) .
C5 C6 C7 C2 0.0 .
C8 C6 C7 C2 179.9(6) .
O1 C2 C7 O2 4.5(5) .
C3 C2 C7 O2 -177.7(5) .
O1 C2 C7 C6 -177.8(5) .
C3 C2 C7 C6 0.0 .
C5 C6 C8 N2 -160.7(6) .
C7 C6 C8 N2 19.4(10) .
O3 C10 C11 C12 -177.5(5) .
C15 C10 C11 C12 0.0 .
C10 C11 C12 C13 0.0 .
C11 C12 C13 C14 0.0 .
C12 C13 C14 C15 0.0 .
C12 C13 C14 C16 179.0(5) .
C13 C14 C15 O4 -176.0(5) .
C16 C14 C15 O4 5.0(6) .
C13 C14 C15 C10 0.0 .
C16 C14 C15 C10 -178.9(6) .
O3 C10 C15 O4 -5.9(5) .
C11 C10 C15 O4 176.3(4) .
O3 C10 C15 C14 177.7(5) .
C11 C10 C15 C14 0.0 .
C13 C14 C16 N1 -172.1(6) .
C15 C14 C16 N1 6.8(10) .
O8 C17 C18 C19 160.3(5) .
O7 C17 C18 C19 -21.8(9) .
O8 C17 C18 C23 -17.5(9) .
O7 C17 C18 C23 160.3(6) .
C23 C18 C19 C20 0.0 .
C17 C18 C19 C20 -177.8(6) .
C18 C19 C20 C21 0.0 .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C18 0.0 .
C19 C18 C23 C22 0.0 .
C17 C18 C23 C22 177.8(6) .
O5 C24 C25 C26 19.4(9) .
O6 C24 C25 C26 -160.7(6) .
O5 C24 C25 C30 -163.7(6) .
O6 C24 C25 C30 16.1(9) .
C30 C25 C26 C27 0.0 .
C24 C25 C26 C27 176.9(5) .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C25 0.0 .
C26 C25 C30 C29 0.0 .
C24 C25 C30 C29 -176.8(5) .
O10 C31 C32 C33 -9.7(7) .
O9 C31 C32 C33 171.0(5) .
O10 C31 C32 C37 168.1(4) .
O9 C31 C32 C37 -11.3(7) .
C37 C32 C33 C34 0.0 .
C31 C32 C33 C34 177.8(5) .
C32 C33 C34 C35 0.0 .
C33 C34 C35 C36 0.0 .
C34 C35 C36 C37 0.0 .
C35 C36 C37 C32 0.0 .
C33 C32 C37 C36 0.0 .
C31 C32 C37 C36 -177.7(5) .
C14 C16 N1 N1 -174.1(6) 2_655
C14 C16 N1 Co1 6.7(10) .
C6 C8 N2 N2 -179.1(6) 2_655
C6 C8 N2 Co1 2.2(10) .
C3 C2 O1 C1 -6.9(8) .
C7 C2 O1 C1 170.8(5) .
C3 C2 O1 Y1 -175.9(3) .
C7 C2 O1 Y1 1.8(5) .
C6 C7 O2 Co1 -32.2(6) .
C2 C7 O2 Co1 145.4(3) .
C6 C7 O2 Y1 171.2(3) .
C2 C7 O2 Y1 -11.2(6) .
C11 C10 O3 C9 -3.0(8) .
C15 C10 O3 C9 179.4(5) .
C11 C10 O3 Y1 174.2(2) .
C15 C10 O3 Y1 -3.4(5) .
C14 C15 O4 Co1 -28.9(6) .
C10 C15 O4 Co1 154.9(3) .
C14 C15 O4 Y1 -170.0(3) .
C10 C15 O4 Y1 13.9(5) .
O6 C24 O5 Y1 0.5(8) .
C25 C24 O5 Y1 -179.7(6) .
O5 C24 O6 Y1 -0.5(8) .
C25 C24 O6 Y1 179.7(6) .
O8 C17 O7 Y1 3.3(7) .
C18 C17 O7 Y1 -174.5(5) .
O7 C17 O8 Y1 -3.2(7) .
C18 C17 O8 Y1 174.6(6) .
O10 C31 O9 Y1 -19.5(11) .
C32 C31 O9 Y1 159.8(4) .
O9 C31 O10 Co1 24.4(9) .
C32 C31 O10 Co1 -154.9(4) .
