#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035737.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_7035737
loop_
_publ_author_name
'An, Bing'
'Wang, Jun-Li'
'Bai, Yan'
'Dang, Dong-Bin'
_publ_section_title
;
 Systematic design of secondary building units by an efficient
 cation-directing strategy under regular vibrations of ionic liquids.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14666
_journal_page_last               14672
_journal_paper_doi               10.1039/c5dt01595b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C86 H66 Co7 N4 O28'
_chemical_formula_weight         2015.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.719(2)
_cell_length_b                   15.6642(17)
_cell_length_c                   27.118(3)
_cell_measurement_reflns_used    925
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.34
_cell_measurement_theta_min      2.44
_cell_volume                     8376.3(16)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7372
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0677P)²+7.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5552
_reflns_number_total             7372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01595b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7035736--7035739.cif.
;
_cod_original_cell_volume        8376.1(16)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7035737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_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 0.01765(2) 0.22862(2) 0.522518(14) 0.02785(10) Uani 1 1 d . . .
Co2 Co 0.038240(18) 0.12752(2) 0.420466(13) 0.02165(9) Uani 1 1 d . . .
Co3 Co 0.0000 0.0000 0.5000 0.02086(12) Uani 1 2 d S . .
Co4 Co -0.03899(2) -0.05077(2) 0.376381(14) 0.03025(10) Uani 1 1 d . . .
O1 O -0.04799(11) 0.21084(14) 0.42076(8) 0.0398(6) Uani 1 1 d . . .
O2 O -0.06980(11) 0.26255(14) 0.49571(8) 0.0414(6) Uani 1 1 d . . .
O3 O -0.37847(15) 0.3807(2) 0.38335(14) 0.0942(10) Uani 1 1 d U . .
O4 O -0.3394(4) 0.4955(4) 0.3681(2) 0.0913(19) Uiso 0.50 1 d PDU A 1
O4' O -0.3356(3) 0.5079(3) 0.3940(3) 0.0806(17) Uiso 0.50 1 d PDU A 2
C1 C -0.08264(15) 0.25293(18) 0.45050(12) 0.0317(8) Uani 1 1 d . . .
C2 C -0.3311(2) 0.4240(3) 0.38821(19) 0.0807(12) Uani 1 1 d DU . .
C3 C -0.14508(15) 0.2975(2) 0.43240(11) 0.0340(8) Uani 1 1 d . . .
C4 C -0.20173(18) 0.2527(2) 0.42032(15) 0.0543(11) Uani 1 1 d . A .
H4A H -0.2013 0.1934 0.4213 0.065 Uiso 1 1 calc R . .
C5 C -0.26121(18) 0.2968(3) 0.40628(15) 0.0624(13) Uani 1 1 d . . .
H5A H -0.3001 0.2657 0.3989 0.075 Uiso 1 1 calc R A .
C6 C -0.26328(18) 0.3836(3) 0.40321(14) 0.0523(11) Uani 1 1 d . A .
C7 C -0.20532(17) 0.4320(2) 0.41393(13) 0.0449(9) Uani 1 1 d . . .
C8 C -0.2012(2) 0.5243(3) 0.41208(18) 0.0779(15) Uani 1 1 d . A .
H8A H -0.2389 0.5556 0.4023 0.093 Uiso 1 1 calc R . .
C9 C -0.1429(3) 0.5663(3) 0.4244(2) 0.0831(16) Uani 1 1 d . . .
H9A H -0.1418 0.6256 0.4228 0.100 Uiso 1 1 calc R A .
C10 C -0.0866(2) 0.5234(2) 0.43884(18) 0.0731(14) Uani 1 1 d . A .
H10A H -0.0474 0.5533 0.4471 0.088 Uiso 1 1 calc R . .
C11 C -0.08728(19) 0.4373(2) 0.44127(15) 0.0521(11) Uani 1 1 d . . .
H11A H -0.0481 0.4089 0.4510 0.063 Uiso 1 1 calc R A .
C12 C -0.14597(15) 0.38865(19) 0.42952(12) 0.0347(8) Uani 1 1 d . A .
O5 O -0.08994(10) 0.05141(12) 0.52634(8) 0.0334(5) Uani 1 1 d . . .
O6 O -0.11781(10) -0.04019(13) 0.58598(8) 0.0352(5) Uani 1 1 d . . .
O7 O -0.41519(12) 0.19777(14) 0.51087(9) 0.0480(7) Uani 1 1 d . . .
O8 O -0.39320(10) 0.27181(13) 0.57964(8) 0.0347(5) Uani 1 1 d . . .
C13 C -0.12965(14) 0.02193(18) 0.55815(11) 0.0275(7) Uani 1 1 d . . .
C14 C -0.38132(14) 0.21391(18) 0.54916(11) 0.0299(7) Uani 1 1 d . . .
C15 C -0.19756(14) 0.06665(18) 0.56121(11) 0.0288(7) Uani 1 1 d . . .
C16 C -0.19724(16) 0.1524(2) 0.55256(14) 0.0449(10) Uani 1 1 d . . .
H16A H -0.1562 0.1803 0.5473 0.054 Uiso 1 1 calc R . .
C17 C -0.25792(16) 0.19931(19) 0.55142(14) 0.0458(10) Uani 1 1 d . . .
H17A H -0.2562 0.2581 0.5469 0.055 Uiso 1 1 calc R . .
C18 C -0.31890(15) 0.16066(19) 0.55671(11) 0.0312(8) Uani 1 1 d . . .
C19 C -0.32224(15) 0.07064(19) 0.56557(12) 0.0347(8) Uani 1 1 d . . .
C20 C -0.38496(17) 0.0284(2) 0.57155(17) 0.0568(12) Uani 1 1 d . . .
H20A H -0.4251 0.0594 0.5694 0.068 Uiso 1 1 calc R . .
C21 C -0.3874(2) -0.0574(2) 0.5804(2) 0.0814(17) Uani 1 1 d . . .
H21A H -0.4289 -0.0847 0.5843 0.098 Uiso 1 1 calc R . .
C22 C -0.3271(2) -0.1037(2) 0.5836(2) 0.0861(18) Uani 1 1 d . . .
H22A H -0.3289 -0.1620 0.5901 0.103 Uiso 1 1 calc R . .
C23 C -0.26573(17) -0.0657(2) 0.57762(17) 0.0592(12) Uani 1 1 d . . .
H23A H -0.2266 -0.0986 0.5793 0.071 Uiso 1 1 calc R . .
C24 C -0.26014(15) 0.02370(19) 0.56876(12) 0.0342(8) Uani 1 1 d . . .
O9 O 0.02166(12) -0.15143(15) 0.37621(9) 0.0486(7) Uani 1 1 d . . .
O10 O -0.00788(14) -0.27327(14) 0.41106(8) 0.0498(7) Uani 1 1 d . . .
O11 O -0.02725(11) -0.36739(13) 0.15533(7) 0.0353(5) Uani 1 1 d . . .
O12 O 0.02203(13) -0.48617(14) 0.18491(8) 0.0455(6) Uani 1 1 d . . .
C25 C 0.01018(16) -0.22978(19) 0.37446(12) 0.0341(8) Uani 1 1 d . . .
C26 C 0.00185(15) -0.4094(2) 0.18802(11) 0.0304(7) Uani 1 1 d . . .
C27 C 0.01681(16) -0.27701(19) 0.32654(11) 0.0328(8) Uani 1 1 d . . .
C28 C -0.01947(19) -0.3502(2) 0.32183(11) 0.0421(9) Uani 1 1 d . . .
H28A H -0.0433 -0.3709 0.3489 0.050 Uiso 1 1 calc R . .
C29 C -0.02209(19) -0.3955(2) 0.27713(11) 0.0424(9) Uani 1 1 d . . .
H29A H -0.0468 -0.4459 0.2751 0.051 Uiso 1 1 calc R . .
C30 C 0.01147(16) -0.3658(2) 0.23668(11) 0.0336(8) Uani 1 1 d . . .
C31 C 0.05315(16) -0.2915(2) 0.24021(12) 0.0379(9) Uani 1 1 d . . .
C32 C 0.09203(19) -0.2623(3) 0.19991(13) 0.0564(11) Uani 1 1 d . . .
H32A H 0.0898 -0.2912 0.1700 0.068 Uiso 1 1 calc R . .
C33 C 0.1329(2) -0.1925(3) 0.20413(15) 0.0738(13) Uani 1 1 d . . .
H33A H 0.1580 -0.1738 0.1772 0.089 Uiso 1 1 calc R . .
C34 C 0.1368(2) -0.1491(3) 0.24892(16) 0.0745(13) Uani 1 1 d . . .
H34A H 0.1652 -0.1019 0.2516 0.089 Uiso 1 1 calc R . .
C35 C 0.10012(19) -0.1745(3) 0.28864(14) 0.0567(11) Uani 1 1 d . . .
H35A H 0.1037 -0.1443 0.3180 0.068 Uiso 1 1 calc R . .
C36 C 0.05666(16) -0.2460(2) 0.28622(11) 0.0368(8) Uani 1 1 d . . .
O13 O 0.04774(9) 0.11848(11) 0.49910(7) 0.0242(5) Uani 1 1 d . . .
H13A H 0.0957 0.1110 0.5076 0.029 Uiso 1 1 calc R . .
O14 O -0.03276(9) 0.03204(12) 0.43015(7) 0.0242(5) Uani 1 1 d . . .
H14A H -0.0772 0.0594 0.4335 0.029 Uiso 1 1 calc R . .
N1 N -0.1004(2) -0.1695(3) 0.21042(17) 0.0969(12) Uiso 1 1 d U B .
N2 N -0.1795(3) -0.2630(3) 0.2241(2) 0.1300(14) Uiso 1 1 d DU . .
C37 C -0.1356(3) -0.2317(4) 0.1927(2) 0.0913(14) Uiso 1 1 d U B .
H37A H -0.1303 -0.2523 0.1608 0.110 Uiso 1 1 calc R . .
C38 C -0.1683(4) -0.2113(5) 0.2663(3) 0.1306(18) Uiso 1 1 d U B .
H38A H -0.1916 -0.2169 0.2960 0.157 Uiso 1 1 calc R . .
C39 C -0.1234(3) -0.1579(5) 0.2583(2) 0.1167(17) Uiso 1 1 d U . .
H39A H -0.1079 -0.1170 0.2805 0.140 Uiso 1 1 calc R B .
C40 C -0.0488(4) -0.1238(5) 0.1875(3) 0.150(3) Uiso 1 1 d U . .
H40A H -0.0425 -0.1449 0.1546 0.225 Uiso 1 1 calc R B .
H40B H -0.0074 -0.1306 0.2058 0.225 Uiso 1 1 calc R . .
H40C H -0.0608 -0.0645 0.1863 0.225 Uiso 1 1 calc R . .
C41 C -0.2210(6) -0.3367(6) 0.2101(3) 0.1608(19) Uiso 0.50 1 d PDU B 1
H41A H -0.1988 -0.3721 0.1856 0.193 Uiso 0.50 1 calc PR B 1
H41B H -0.2654 -0.3198 0.1982 0.193 Uiso 0.50 1 calc PR B 1
C42 C -0.2247(5) -0.3799(7) 0.2596(4) 0.166(2) Uiso 0.50 1 d PDU B 1
H42A H -0.2369 -0.3403 0.2857 0.199 Uiso 0.50 1 calc PR B 1
H42B H -0.1826 -0.4085 0.2680 0.199 Uiso 0.50 1 calc PR B 1
C43 C -0.2811(6) -0.4425(9) 0.2485(6) 0.184(4) Uiso 0.50 1 d PDU B 1
H43A H -0.2880 -0.4790 0.2765 0.276 Uiso 0.50 1 calc PR B 1
H43B H -0.2690 -0.4764 0.2204 0.276 Uiso 0.50 1 calc PR B 1
H43C H -0.3222 -0.4117 0.2417 0.276 Uiso 0.50 1 calc PR B 1
C41' C -0.2401(5) -0.3178(5) 0.2191(6) 0.158(2) Uiso 0.50 1 d PDU B 2
H41C H -0.2653 -0.3011 0.1899 0.190 Uiso 0.50 1 calc PR B 2
H41D H -0.2692 -0.3101 0.2475 0.190 Uiso 0.50 1 calc PR B 2
C42' C -0.2199(5) -0.4103(5) 0.2150(6) 0.166(2) Uiso 0.50 1 d PDU B 2
H42C H -0.1979 -0.4289 0.2452 0.199 Uiso 0.50 1 calc PR B 2
H42D H -0.1885 -0.4181 0.1879 0.199 Uiso 0.50 1 calc PR B 2
C43' C -0.2838(6) -0.4621(10) 0.2062(7) 0.185(5) Uiso 0.50 1 d PDU B 2
H43D H -0.2723 -0.5215 0.2037 0.277 Uiso 0.50 1 calc PR B 2
H43E H -0.3049 -0.4437 0.1761 0.277 Uiso 0.50 1 calc PR B 2
H43F H -0.3146 -0.4539 0.2332 0.277 Uiso 0.50 1 calc PR B 2
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
O13 Co1 O10 131.08(9) . 5_556
O13 Co1 O2 113.16(9) . .
O10 Co1 O2 99.22(10) 5_556 .
O13 Co1 O7 99.48(9) . 4_556
O10 Co1 O7 106.34(10) 5_556 4_556
O2 Co1 O7 105.27(10) . 4_556
O14 Co2 O11 94.77(8) . 3
O14 Co2 O8 172.36(8) . 4_556
O11 Co2 O8 92.15(8) 3 4_556
O14 Co2 O6 92.62(8) . 5_556
O11 Co2 O6 91.19(8) 3 5_556
O8 Co2 O6 90.47(8) 4_556 5_556
O14 Co2 O1 84.42(8) . .
O11 Co2 O1 84.09(8) 3 .
O8 Co2 O1 93.10(8) 4_556 .
O6 Co2 O1 174.19(8) 5_556 .
O14 Co2 O13 83.40(7) . .
O11 Co2 O13 178.13(8) 3 .
O8 Co2 O13 89.70(8) 4_556 .
O6 Co2 O13 88.53(7) 5_556 .
O1 Co2 O13 96.07(8) . .
O14 Co3 O14 180.00(4) . 5_556
O14 Co3 O5 92.64(8) . 5_556
O14 Co3 O5 87.36(8) 5_556 5_556
O14 Co3 O5 87.36(8) . .
O14 Co3 O5 92.64(8) 5_556 .
O5 Co3 O5 180.0 5_556 .
O14 Co3 O13 85.06(7) . .
O14 Co3 O13 94.94(7) 5_556 .
O5 Co3 O13 87.45(7) 5_556 .
O5 Co3 O13 92.55(7) . .
O14 Co3 O13 94.94(7) . 5_556
O14 Co3 O13 85.06(7) 5_556 5_556
O5 Co3 O13 92.55(7) 5_556 5_556
O5 Co3 O13 87.45(7) . 5_556
O13 Co3 O13 180.00(9) . 5_556
O14 Co4 O3 110.11(12) . 8
O14 Co4 O12 106.09(9) . 3
O3 Co4 O12 120.18(13) 8 3
O14 Co4 O9 119.49(9) . .
O3 Co4 O9 93.77(12) 8 .
O12 Co4 O9 107.70(10) 3 .
C1 O1 Co2 139.4(2) . .
C1 O2 Co1 120.6(2) . .
C2 O3 Co4 111.0(3) . 8_565
O1 C1 O2 125.6(3) . .
O1 C1 C3 119.0(3) . .
O2 C1 C3 115.3(3) . .
O3 C2 O4 111.5(5) . .
O3 C2 O4' 122.6(5) . .
O4 C2 O4' 32.7(4) . .
O3 C2 C6 119.3(5) . .
O4 C2 C6 126.6(5) . .
O4' C2 C6 115.8(5) . .
C4 C3 C12 119.5(3) . .
C4 C3 C1 120.9(3) . .
C12 C3 C1 119.6(3) . .
C3 C4 C5 119.7(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
C6 C5 C4 121.9(4) . .
C6 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
C5 C6 C7 120.1(3) . .
C5 C6 C2 117.0(4) . .
C7 C6 C2 122.8(4) . .
C6 C7 C12 118.4(3) . .
C6 C7 C8 125.3(3) . .
C12 C7 C8 116.2(3) . .
C9 C8 C7 121.3(4) . .
C9 C8 H8A 119.3 . .
C7 C8 H8A 119.3 . .
C10 C9 C8 121.4(4) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C11 C10 C9 120.1(4) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
C10 C11 C12 122.2(4) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C7 C12 C11 118.8(3) . .
C7 C12 C3 120.3(3) . .
C11 C12 C3 120.9(3) . .
C13 O5 Co3 128.91(18) . .
C13 O6 Co2 126.72(18) . 5_556
C14 O7 Co1 128.0(2) . 4_456
C14 O8 Co2 132.25(19) . 4_456
O5 C13 O6 125.7(3) . .
O5 C13 C15 114.8(2) . .
O6 C13 C15 119.4(2) . .
O8 C14 O7 126.3(3) . .
O8 C14 C18 117.9(3) . .
O7 C14 C18 115.8(3) . .
C16 C15 C24 119.7(3) . .
C16 C15 C13 116.3(3) . .
C24 C15 C13 123.9(3) . .
C15 C16 C17 121.0(3) . .
C15 C16 H16A 119.5 . .
C17 C16 H16A 119.5 . .
C18 C17 C16 121.4(3) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C17 C18 C19 119.9(3) . .
C17 C18 C14 117.7(3) . .
C19 C18 C14 122.2(3) . .
C20 C19 C24 120.1(3) . .
C20 C19 C18 121.4(3) . .
C24 C19 C18 118.5(3) . .
C21 C20 C19 120.8(3) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C20 C21 C22 119.4(4) . .
C20 C21 H21A 120.3 . .
C22 C21 H21A 120.3 . .
C23 C22 C21 121.6(4) . .
C23 C22 H22A 119.2 . .
C21 C22 H22A 119.2 . .
C22 C23 C24 121.3(3) . .
C22 C23 H23A 119.3 . .
C24 C23 H23A 119.3 . .
C15 C24 C23 123.8(3) . .
C15 C24 C19 119.4(3) . .
C23 C24 C19 116.7(3) . .
C25 O9 Co4 132.3(2) . .
C25 O10 Co1 124.5(2) . 5_556
C26 O11 Co2 137.4(2) . 3_545
C26 O12 Co4 126.5(2) . 3_545
O9 C25 O10 123.7(3) . .
O9 C25 C27 120.1(3) . .
O10 C25 C27 116.2(3) . .
O11 C26 O12 126.7(3) . .
O11 C26 C30 116.5(3) . .
O12 C26 C30 116.8(3) . .
C28 C27 C36 120.3(3) . .
C28 C27 C25 116.9(3) . .
C36 C27 C25 122.8(3) . .
C27 C28 C29 121.8(3) . .
C27 C28 H28A 119.1 . .
C29 C28 H28A 119.1 . .
C30 C29 C28 120.3(3) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C29 C30 C31 120.2(3) . .
C29 C30 C26 119.5(3) . .
C31 C30 C26 120.2(3) . .
C32 C31 C30 121.6(3) . .
C32 C31 C36 119.0(3) . .
C30 C31 C36 119.3(3) . .
C33 C32 C31 121.0(3) . .
C33 C32 H32A 119.5 . .
C31 C32 H32A 119.5 . .
C32 C33 C34 119.8(4) . .
C32 C33 H33A 120.1 . .
C34 C33 H33A 120.1 . .
C35 C34 C33 121.2(4) . .
C35 C34 H34A 119.4 . .
C33 C34 H34A 119.4 . .
C34 C35 C36 121.3(4) . .
C34 C35 H35A 119.3 . .
C36 C35 H35A 119.3 . .
C35 C36 C27 124.6(3) . .
C35 C36 C31 117.6(3) . .
C27 C36 C31 117.9(3) . .
Co1 O13 Co3 130.82(10) . .
Co1 O13 Co2 103.95(8) . .
Co3 O13 Co2 91.78(7) . .
Co1 O13 H13A 109.0 . .
Co3 O13 H13A 109.0 . .
Co2 O13 H13A 109.0 . .
Co4 O14 Co3 122.88(9) . .
Co4 O14 Co2 115.35(9) . .
Co3 O14 Co2 94.63(7) . .
Co4 O14 H14A 107.6 . .
Co3 O14 H14A 107.6 . .
Co2 O14 H14A 107.6 . .
C37 N1 C39 105.7(5) . .
C37 N1 C40 128.1(6) . .
C39 N1 C40 126.2(6) . .
C37 N2 C38 102.0(5) . .
C37 N2 C41 119.7(6) . .
C38 N2 C41 138.1(6) . .
C37 N2 C41' 133.9(8) . .
C38 N2 C41' 122.0(8) . .
C41 N2 C41' 21.0(7) . .
N1 C37 N2 113.4(5) . .
N1 C37 H37A 123.3 . .
N2 C37 H37A 123.3 . .
C39 C38 N2 110.8(7) . .
C39 C38 H38A 124.6 . .
N2 C38 H38A 124.6 . .
C38 C39 N1 108.1(6) . .
C38 C39 H39A 126.0 . .
N1 C39 H39A 126.0 . .
N1 C40 H40A 109.5 . .
N1 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N1 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N2 C41 C42 98.6(7) . .
N2 C41 H41A 112.1 . .
C42 C41 H41A 112.1 . .
N2 C41 H41B 112.1 . .
C42 C41 H41B 112.1 . .
H41A C41 H41B 109.7 . .
C41 C42 C43 98.6(9) . .
C41 C42 H42A 112.0 . .
C43 C42 H42A 112.0 . .
C41 C42 H42B 112.0 . .
C43 C42 H42B 112.0 . .
H42A C42 H42B 109.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N2 C41' C42' 110.7(7) . .
N2 C41' H41C 109.5 . .
C42' C41' H41C 109.5 . .
N2 C41' H41D 109.5 . .
C42' C41' H41D 109.5 . .
H41C C41' H41D 108.1 . .
C41' C42' C43' 107.9(9) . .
C41' C42' H42C 110.1 . .
C43' C42' H42C 110.1 . .
C41' C42' H42D 110.1 . .
C43' C42' H42D 110.1 . .
H42C C42' H42D 108.4 . .
C42' C43' H43D 109.5 . .
C42' C43' H43E 109.5 . .
H43D C43' H43E 109.5 . .
C42' C43' H43F 109.5 . .
H43D C43' H43F 109.5 . .
H43E C43' H43F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O13 1.9317(18) .
Co1 O10 1.942(2) 5_556
Co1 O2 1.945(2) .
Co1 O7 1.976(2) 4_556
Co2 O14 2.0654(18) .
Co2 O11 2.069(2) 3
Co2 O8 2.077(2) 4_556
Co2 O6 2.089(2) 5_556
Co2 O1 2.143(2) .
Co2 O13 2.1453(19) .
Co3 O14 2.0633(18) .
Co3 O14 2.0633(18) 5_556
Co3 O5 2.0747(19) 5_556
Co3 O5 2.0747(19) .
Co3 O13 2.0811(18) .
Co3 O13 2.0811(18) 5_556
Co4 O14 1.9555(19) .
Co4 O3 1.959(3) 8
Co4 O12 1.975(2) 3
Co4 O9 1.979(2) .
O1 C1 1.246(4) .
O2 C1 1.261(4) .
O3 C2 1.163(6) .
O3 Co4 1.959(3) 8_565
O4 C2 1.255(7) .
O4' C2 1.325(7) .
C1 C3 1.498(4) .
C2 C6 1.534(6) .
C3 C4 1.359(5) .
C3 C12 1.429(4) .
C4 C5 1.413(5) .
C4 H4A 0.9300 .
C5 C6 1.363(6) .
C5 H5A 0.9300 .
C6 C7 1.402(5) .
C7 C12 1.417(4) .
C7 C8 1.450(6) .
C8 C9 1.365(7) .
C8 H8A 0.9300 .
C9 C10 1.357(6) .
C9 H9A 0.9300 .
C10 C11 1.350(5) .
C10 H10A 0.9300 .
C11 C12 1.422(5) .
C11 H11A 0.9300 .
O5 C13 1.253(3) .
O6 C13 1.253(3) .
O6 Co2 2.089(2) 5_556
O7 C14 1.260(4) .
O7 Co1 1.976(2) 4_456
O8 C14 1.249(3) .
O8 Co2 2.077(2) 4_456
C13 C15 1.514(4) .
C14 C18 1.501(4) .
C15 C16 1.364(4) .
C15 C24 1.420(4) .
C16 C17 1.404(4) .
C16 H16A 0.9300 .
C17 C18 1.354(4) .
C17 H17A 0.9300 .
C18 C19 1.432(4) .
C19 C20 1.412(5) .
C19 C24 1.431(4) .
C20 C21 1.366(5) .
C20 H20A 0.9300 .
C21 C22 1.396(6) .
C21 H21A 0.9300 .
C22 C23 1.358(5) .
C22 H22A 0.9300 .
C23 C24 1.425(4) .
C23 H23A 0.9300 .
O9 C25 1.249(4) .
O10 C25 1.255(4) .
O10 Co1 1.942(2) 5_556
O11 C26 1.244(4) .
O11 Co2 2.069(2) 3_545
O12 C26 1.270(4) .
O12 Co4 1.975(2) 3_545
C25 C27 1.501(4) .
C26 C30 1.498(4) .
C27 C28 1.357(5) .
C27 C36 1.432(4) .
C28 C29 1.406(4) .
C28 H28A 0.9300 .
C29 C30 1.363(4) .
C29 H29A 0.9300 .
C30 C31 1.428(4) .
C31 C32 1.411(5) .
C31 C36 1.439(4) .
C32 C33 1.363(6) .
C32 H32A 0.9300 .
C33 C34 1.394(6) .
C33 H33A 0.9300 .
C34 C35 1.358(6) .
C34 H34A 0.9300 .
C35 C36 1.411(5) .
C35 H35A 0.9300 .
O13 H13A 0.9800 .
O14 H14A 0.9800 .
N1 C37 1.289(7) .
N1 C39 1.387(8) .
N1 C40 1.390(8) .
N2 C37 1.308(7) .
N2 C38 1.419(8) .
N2 C41 1.466(8) .
N2 C41' 1.477(8) .
C37 H37A 0.9300 .
C38 C39 1.238(9) .
C38 H38A 0.9300 .
C39 H39A 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.505(9) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.513(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C41' C42' 1.507(8) .
C41' H41C 0.9700 .
C41' H41D 0.9700 .
C42' C43' 1.517(9) .
C42' H42C 0.9700 .
C42' H42D 0.9700 .
C43' H43D 0.9600 .
C43' H43E 0.9600 .
C43' H43F 0.9600 .
