#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:37:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218245.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_7218245
loop_
_publ_author_name
'Zhang, Hang'
'Jiang, Wei'
'Yang, Jin'
'Liu, Ying-Ying'
'Song, Shuyan'
'Ma, Jian-Fang'
_publ_section_title
;
 Four coordination polymers constructed by a novel octacarboxylate
 functionalized calix[4]arene ligand: syntheses, structures, and
 photoluminescence property
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9939
_journal_paper_doi               10.1039/C4CE01581A
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C54 H82 Co4 N2 O39'
_chemical_formula_sum            'C54 H82 Co4 N2 O39'
_chemical_formula_weight         1618.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.7190(4)
_cell_length_b                   16.7190(4)
_cell_length_c                   24.5980(7)
_cell_measurement_reflns_used    7484
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1411
_cell_measurement_theta_min      2.9403
_cell_volume                     5954.6(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.8253
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9551
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1102P)²+2.3577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                6927
_reflns_number_total             9551
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce01581a2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218244--7218247.cif.
;
_cod_database_code               7218245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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
Co1 Co 0.40788(5) 0.68402(5) 0.74945(3) 0.03706(19) Uani 1 1 d .
Co2 Co 0.49182(6) 1.25482(5) 0.46862(3) 0.0394(2) Uani 1 1 d .
C1 C 1.0456(5) 0.8284(6) 0.5595(3) 0.0624(19) Uani 1 1 d .
H1A H 1.0998 0.8317 0.5440 0.094 Uiso 1 1 calc R
H1B H 1.0513 0.8323 0.5984 0.094 Uiso 1 1 calc R
H1C H 1.0388 0.8786 0.5461 0.094 Uiso 1 1 calc R
C2 C 0.9606(4) 0.7366(4) 0.5436(2) 0.0384(12) Uani 1 1 d .
H2 H 0.9687 0.6873 0.5594 0.046 Uiso 1 1 calc R
C3 C 0.8721(4) 0.7254(4) 0.5662(2) 0.0307(10) Uani 1 1 d .
C4 C 0.8642(4) 0.7915(4) 0.59514(19) 0.0321(10) Uani 1 1 d .
H4 H 0.9177 0.8477 0.6012 0.039 Uiso 1 1 calc R
C5 C 0.7821(4) 0.7801(4) 0.6160(2) 0.0292(10) Uani 1 1 d .
C6 C 0.7027(4) 0.6953(3) 0.60845(19) 0.0310(10) Uani 1 1 d .
C7 C 0.7055(4) 0.6255(4) 0.5783(2) 0.0365(12) Uani 1 1 d .
H7 H 0.6519 0.5692 0.5725 0.044 Uiso 1 1 calc R
C8 C 0.7881(4) 0.6416(4) 0.5575(2) 0.0348(11) Uani 1 1 d .
C9 C 0.7300(5) 0.5298(4) 0.4871(2) 0.0452(14) Uani 1 1 d .
H9A H 0.7620 0.5334 0.4536 0.054 Uiso 1 1 calc R
H9B H 0.6958 0.5620 0.4815 0.054 Uiso 1 1 calc R
C10 C 0.6628(5) 0.4298(4) 0.4997(2) 0.0418(13) Uani 1 1 d .
C11 C 0.5435(4) 0.5958(4) 0.6317(2) 0.0364(12) Uani 1 1 d .
H11A H 0.5599 0.5504 0.6435 0.044 Uiso 1 1 calc R
H11B H 0.5200 0.5804 0.5948 0.044 Uiso 1 1 calc R
C12 C 0.4689(4) 0.5908(3) 0.66817(19) 0.0323(11) Uani 1 1 d .
C13 C 0.7778(4) 0.8584(4) 0.6457(2) 0.0340(11) Uani 1 1 d .
H13 H 0.7327 0.8301 0.6751 0.041 Uiso 1 1 calc R
C14 C 0.8678(5) 0.9285(5) 0.6713(3) 0.0549(17) Uani 1 1 d .
H14A H 0.8599 0.9751 0.6892 0.082 Uiso 1 1 calc R
H14B H 0.9142 0.9567 0.6436 0.082 Uiso 1 1 calc R
H14C H 0.8867 0.8984 0.6973 0.082 Uiso 1 1 calc R
C15 C 0.7420(3) 0.9067(3) 0.6078(2) 0.0290(10) Uani 1 1 d .
C16 C 0.6981(4) 0.9505(4) 0.6293(2) 0.0342(11) Uani 1 1 d D
C17 C 0.6681(4) 0.9986(4) 0.5977(2) 0.0409(13) Uani 1 1 d .
H17 H 0.6400 1.0287 0.6136 0.049 Uiso 1 1 calc RD
C18 C 0.6804(4) 1.0016(4) 0.5422(2) 0.0371(12) Uani 1 1 d D
C19 C 0.7241(4) 0.9567(4) 0.5182(2) 0.0325(11) Uani 1 1 d .
C20 C 0.7537(4) 0.9111(3) 0.5519(2) 0.0313(11) Uani 1 1 d D
H20 H 0.7830 0.8818 0.5364 0.038 Uiso 1 1 calc R
C21 C 0.5981(4) 0.8817(4) 0.7018(2) 0.0434(13) Uani 1 1 d .
H21A H 0.5827 0.8237 0.6843 0.052 Uiso 1 1 calc R
H21B H 0.5528 0.8986 0.6908 0.052 Uiso 1 1 calc R
C22 C 0.5965(5) 0.8708(4) 0.7636(2) 0.0428(14) Uani 1 1 d .
C23 C 0.6095(5) 1.0920(5) 0.5312(3) 0.0529(17) Uani 1 1 d .
H23A H 0.6496 1.1336 0.5592 0.063 Uiso 1 1 calc R
H23B H 0.5519 1.0473 0.5482 0.063 Uiso 1 1 calc R
C24 C 0.5911(5) 1.1459(5) 0.4892(2) 0.0497(15) Uani 1 1 d .
C25 C 0.3226(5) 0.7580(5) 0.6712(3) 0.0577(17) Uani 1 1 d .
H25 H 0.2805 0.7428 0.6995 0.069 Uiso 1 1 calc R
C26 C 0.3676(9) 0.8120(10) 0.5803(4) 0.112(4) Uani 1 1 d .
H26A H 0.3477 0.8372 0.5517 0.167 Uiso 1 1 calc R
H26B H 0.3640 0.7558 0.5681 0.167 Uiso 1 1 calc R
H26C H 0.4302 0.8557 0.5900 0.167 Uiso 1 1 calc R
C27 C 0.2329(8) 0.8098(8) 0.6222(4) 0.091(3) Uani 1 1 d .
H27A H 0.2343 0.8357 0.5872 0.137 Uiso 1 1 calc R
H27B H 0.2376 0.8522 0.6501 0.137 Uiso 1 1 calc R
H27C H 0.1759 0.7526 0.6264 0.137 Uiso 1 1 calc R
N1 N 0.3091(5) 0.7932(5) 0.6268(2) 0.0645(16) Uani 1 1 d .
O1 O 0.7962(3) 0.5751(3) 0.52905(17) 0.0434(9) Uani 1 1 d .
O2 O 0.6035(3) 0.3872(3) 0.46352(16) 0.0506(11) Uani 1 1 d .
O3 O 0.6726(3) 0.3988(3) 0.54392(17) 0.0521(10) Uani 1 1 d .
O4 O 0.6238(2) 0.6847(2) 0.63200(16) 0.0377(8) Uani 1 1 d .
O5 O 0.4907(3) 0.6524(3) 0.70354(16) 0.0393(9) Uani 1 1 d .
O6 O 0.3906(3) 0.5227(3) 0.66184(16) 0.0440(9) Uani 1 1 d .
O7 O 0.6870(3) 0.9509(3) 0.68565(14) 0.0382(9) Uani 1 1 d .
O8 O 0.6558(4) 0.9307(4) 0.79056(18) 0.0801(18) Uani 1 1 d .
O9 O 0.5264(3) 0.8008(3) 0.78277(14) 0.0420(9) Uani 1 1 d .
O10 O 0.6517(4) 1.0459(3) 0.50711(16) 0.0530(12) Uani 1 1 d .
O11 O 0.5690(3) 1.2031(3) 0.50852(15) 0.0434(10) Uani 1 1 d .
O12 O 0.5963(6) 1.1340(5) 0.4407(2) 0.104(3) Uani 1 1 d .
O13 O 0.3878(4) 0.7437(4) 0.67772(18) 0.0586(12) Uani 1 1 d .
O1W O 0.4189(4) 1.3072(4) 0.42871(19) 0.0648(14) Uani 1 1 d .
O2W O 0.5349(4) 1.2323(4) 0.39036(17) 0.0664(14) Uani 1 1 d .
O3W O 0.2819(4) 0.5618(3) 0.7320(2) 0.0707(14) Uani 1 1 d .
O4W O 0.3826(4) 1.1208(4) 0.4659(2) 0.0734(15) Uani 1 1 d .
O5W O 0.3442(7) 1.0350(6) 0.5713(4) 0.142(4) Uani 1 1 d .
O6W O 0.4932(5) 0.4932(5) 0.5000 0.085(2) Uani 1 2 d S
O7W O 0.1165(12) 0.5850(8) 0.7517(6) 0.244(8) 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'
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
O5 Co1 O3 173.90(18) . 5_666
O5 Co1 O3W 96.52(19) . .
O3 Co1 O3W 85.6(2) 5_666 .
O5 Co1 O9 90.55(15) . .
O3 Co1 O9 88.26(17) 5_666 .
O3W Co1 O9 169.03(19) . .
O5 Co1 O13 87.09(17) . .
O3 Co1 O13 87.24(18) 5_666 .
O3W Co1 O13 88.3(2) . .
O9 Co1 O13 100.43(18) . .
O5 Co1 O11 95.70(16) . 5_656
O3 Co1 O11 89.82(16) 5_666 5_656
O3W Co1 O11 94.9(2) . 5_656
O9 Co1 O11 76.01(15) . 5_656
O13 Co1 O11 175.46(17) . 5_656
O2 Co2 O4W 174.4(2) 1_565 .
O2 Co2 O1W 85.8(2) 1_565 .
O4W Co2 O1W 93.2(2) . .
O2 Co2 O9 90.87(17) 1_565 5_666
O4W Co2 O9 94.7(2) . 5_666
O1W Co2 O9 103.20(17) . 5_666
O2 Co2 O11 93.27(17) 1_565 .
O4W Co2 O11 87.7(2) . .
O1W Co2 O11 178.8(2) . .
O9 Co2 O11 77.49(14) 5_666 .
O2 Co2 O2W 86.0(2) 1_565 .
O4W Co2 O2W 88.4(2) . .
O1W Co2 O2W 88.23(18) . .
O9 Co2 O2W 167.92(17) 5_666 .
O11 Co2 O2W 91.02(16) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C19 112.2(4) . 6_556
C3 C2 C1 113.2(5) . .
C19 C2 C1 110.2(5) 6_556 .
C3 C2 H2 107.0 . .
C19 C2 H2 107.0 6_556 .
C1 C2 H2 107.0 . .
C4 C3 C8 115.2(5) . .
C4 C3 C2 125.1(5) . .
C8 C3 C2 119.7(5) . .
C3 C4 C5 124.6(5) . .
C3 C4 H4 117.7 . .
C5 C4 H4 117.7 . .
C4 C5 C6 117.8(5) . .
C4 C5 C13 121.7(5) . .
C6 C5 C13 120.5(5) . .
O4 C6 C5 116.3(4) . .
O4 C6 C7 123.2(5) . .
C5 C6 C7 120.5(5) . .
C8 C7 C6 119.0(5) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 O1 121.9(5) . .
C7 C8 C3 122.8(5) . .
O1 C8 C3 115.2(5) . .
O1 C9 C10 113.0(5) . .
O1 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
O1 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
O3 C10 O2 127.7(6) . .
O3 C10 C9 117.3(6) . .
O2 C10 C9 114.9(5) . .
O4 C11 C12 112.2(4) . .
O4 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
O4 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
O6 C12 O5 125.4(5) . .
O6 C12 C11 116.1(5) . .
O5 C12 C11 118.4(5) . .
C14 C13 C5 114.1(5) . .
C14 C13 C15 110.1(5) . .
C5 C13 C15 111.0(4) . .
C14 C13 H13 107.1 . .
C5 C13 H13 107.1 . .
C15 C13 H13 107.1 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 116.9(5) . .
C16 C15 C13 119.9(4) . .
C20 C15 C13 123.2(4) . .
C15 C16 C17 122.6(5) . .
C15 C16 O7 119.4(4) . .
C17 C16 O7 117.9(4) . .
C18 C17 C16 119.2(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
O10 C18 C17 123.8(4) . .
O10 C18 C19 116.0(4) . .
C17 C18 C19 120.2(5) . .
C20 C19 C18 117.9(5) . .
C20 C19 C2 122.9(5) . 6_556
C18 C19 C2 119.3(5) . 6_556
C19 C20 C15 123.2(4) . .
C19 C20 H20 118.4 . .
C15 C20 H20 118.4 . .
O7 C21 C22 109.0(5) . .
O7 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
O7 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O8 C22 O9 124.3(5) . .
O8 C22 C21 119.5(5) . .
O9 C22 C21 115.8(5) . .
O10 C23 C24 110.3(5) . .
O10 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
O10 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
O12 C24 O11 123.8(6) . .
O12 C24 C23 121.6(5) . .
O11 C24 C23 114.5(5) . .
O13 C25 N1 124.1(7) . .
O13 C25 H25 118.0 . .
N1 C25 H25 118.0 . .
N1 C26 H26A 109.5 . .
N1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N1 C27 H27A 109.5 . .
N1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
N1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 N1 C26 120.7(7) . .
C25 N1 C27 121.3(7) . .
C26 N1 C27 118.0(7) . .
C8 O1 C9 115.7(4) . .
C10 O2 Co2 126.8(4) . 1_545
C10 O3 Co1 132.4(4) . 5_656
C6 O4 C11 118.5(4) . .
C12 O5 Co1 129.6(4) . .
C16 O7 C21 111.3(4) . .
C22 O9 Co2 124.7(4) . 5_656
C22 O9 Co1 135.4(4) . .
Co2 O9 Co1 99.53(16) 5_656 .
C18 O10 C23 115.9(4) . .
C24 O11 Co2 126.6(4) . .
C24 O11 Co1 135.3(4) . 5_666
Co2 O11 Co1 98.11(15) . 5_666
C25 O13 Co1 123.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.049(4) .
Co1 O3 2.055(4) 5_666
Co1 O3W 2.119(5) .
Co1 O9 2.131(4) .
Co1 O13 2.135(4) .
Co1 O11 2.146(4) 5_656
Co2 O2 2.066(5) 1_565
Co2 O4W 2.066(5) .
Co2 O1W 2.070(4) .
Co2 O9 2.089(4) 5_666
Co2 O11 2.119(4) .
Co2 O2W 2.153(4) .
C1 C2 1.532(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.501(7) .
C2 C19 1.532(7) 6_556
C2 H2 0.9800 .
C3 C4 1.376(7) .
C3 C8 1.419(8) .
C4 C5 1.387(7) .
C4 H4 0.9300 .
C5 C6 1.388(7) .
C5 C13 1.532(7) .
C6 O4 1.369(6) .
C6 C7 1.402(7) .
C7 C8 1.368(8) .
C7 H7 0.9300 .
C8 O1 1.376(6) .
C9 O1 1.423(8) .
C9 C10 1.509(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.249(7) .
C10 O2 1.256(8) .
C11 O4 1.420(7) .
C11 C12 1.505(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O6 1.242(6) .
C12 O5 1.256(6) .
C13 C14 1.508(8) .
C13 C15 1.535(7) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.375(7) .
C15 C20 1.387(7) .
C16 C17 1.382(6) .
C16 O7 1.398(6) .
C17 C18 1.378(6) .
C17 H17 0.9300 .
C18 O10 1.370(6) .
C18 C19 1.411(7) .
C19 C20 1.376(7) .
C19 C2 1.532(7) 6_556
C20 H20 0.9300 .
C21 O7 1.409(7) .
C21 C22 1.530(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O8 1.198(8) .
C22 O9 1.262(7) .
C23 O10 1.410(7) .
C23 C24 1.501(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 O12 1.220(7) .
C24 O11 1.278(7) .
C25 O13 1.237(8) .
C25 N1 1.313(9) .
C25 H25 0.9300 .
C26 N1 1.434(12) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N1 1.437(11) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O2 Co2 2.066(5) 1_545
O3 Co1 2.055(4) 5_656
O9 Co2 2.089(4) 5_656
O11 Co1 2.146(4) 5_666
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
C19 C2 C3 C4 -121.2(6) 6_556 .
C1 C2 C3 C4 4.3(8) . .
C19 C2 C3 C8 58.1(7) 6_556 .
C1 C2 C3 C8 -176.4(5) . .
C8 C3 C4 C5 1.0(7) . .
C2 C3 C4 C5 -179.7(5) . .
C3 C4 C5 C6 1.8(7) . .
C3 C4 C5 C13 -177.1(5) . .
C4 C5 C6 O4 176.7(4) . .
C13 C5 C6 O4 -4.4(7) . .
C4 C5 C6 C7 -3.1(7) . .
C13 C5 C6 C7 175.8(5) . .
O4 C6 C7 C8 -178.2(5) . .
C5 C6 C7 C8 1.6(8) . .
C6 C7 C8 O1 177.8(5) . .
C6 C7 C8 C3 1.5(8) . .
C4 C3 C8 C7 -2.7(8) . .
C2 C3 C8 C7 177.9(5) . .
C4 C3 C8 O1 -179.3(4) . .
C2 C3 C8 O1 1.4(7) . .
O1 C9 C10 O3 -0.1(8) . .
O1 C9 C10 O2 -179.6(5) . .
O4 C11 C12 O6 165.5(5) . .
O4 C11 C12 O5 -17.3(7) . .
C4 C5 C13 C14 -25.4(7) . .
C6 C5 C13 C14 155.7(5) . .
C4 C5 C13 C15 99.7(5) . .
C6 C5 C13 C15 -79.2(6) . .
C14 C13 C15 C16 -79.0(6) . .
C5 C13 C15 C16 153.7(5) . .
C14 C13 C15 C20 99.2(6) . .
C5 C13 C15 C20 -28.1(7) . .
C20 C15 C16 C17 -1.3(8) . .
C13 C15 C16 C17 177.0(5) . .
C20 C15 C16 O7 -178.0(5) . .
C13 C15 C16 O7 0.4(7) . .
C15 C16 C17 C18 1.6(9) . .
O7 C16 C17 C18 178.3(5) . .
C16 C17 C18 O10 178.8(6) . .
C16 C17 C18 C19 -0.7(9) . .
O10 C18 C19 C20 -179.8(5) . .
C17 C18 C19 C20 -0.3(9) . .
O10 C18 C19 C2 0.2(8) . 6_556
C17 C18 C19 C2 179.7(6) . 6_556
C18 C19 C20 C15 0.5(8) . .
C2 C19 C20 C15 -179.5(5) 6_556 .
C16 C15 C20 C19 0.3(8) . .
C13 C15 C20 C19 -178.0(5) . .
O7 C21 C22 O8 17.5(9) . .
O7 C21 C22 O9 -168.3(5) . .
O10 C23 C24 O12 13.1(11) . .
O10 C23 C24 O11 -167.7(6) . .
O13 C25 N1 C26 4.4(13) . .
O13 C25 N1 C27 -178.7(8) . .
C7 C8 O1 C9 48.8(7) . .
C3 C8 O1 C9 -134.6(5) . .
C10 C9 O1 C8 -111.4(5) . .
O3 C10 O2 Co2 7.7(9) . 1_545
C9 C10 O2 Co2 -172.9(4) . 1_545
O2 C10 O3 Co1 -9.7(10) . 5_656
C9 C10 O3 Co1 171.0(4) . 5_656
C5 C6 O4 C11 -171.8(4) . .
C7 C6 O4 C11 8.0(7) . .
C12 C11 O4 C6 168.7(4) . .
O6 C12 O5 Co1 -16.7(8) . .
C11 C12 O5 Co1 166.5(4) . .
O3 Co1 O5 C12 -96.2(16) 5_666 .
O3W Co1 O5 C12 13.5(5) . .
O9 Co1 O5 C12 -174.9(5) . .
O13 Co1 O5 C12 -74.5(5) . .
O11 Co1 O5 C12 109.1(5) 5_656 .
C15 C16 O7 C21 -98.3(6) . .
C17 C16 O7 C21 84.9(6) . .
C22 C21 O7 C16 167.6(4) . .
O8 C22 O9 Co2 -10.0(10) . 5_656
C21 C22 O9 Co2 176.1(4) . 5_656
O8 C22 O9 Co1 178.6(6) . .
C21 C22 O9 Co1 4.7(9) . .
O5 Co1 O9 C22 54.6(6) . .
O3 Co1 O9 C22 -119.4(6) 5_666 .
O3W Co1 O9 C22 -175.2(9) . .
O13 Co1 O9 C22 -32.6(6) . .
O11 Co1 O9 C22 150.3(6) 5_656 .
O5 Co1 O9 Co2 -118.29(18) . 5_656
O3 Co1 O9 Co2 67.70(19) 5_666 5_656
O3W Co1 O9 Co2 11.9(11) . 5_656
O13 Co1 O9 Co2 154.57(17) . 5_656
O11 Co1 O9 Co2 -22.55(15) 5_656 5_656
C17 C18 O10 C23 1.6(9) . .
C19 C18 O10 C23 -179.0(6) . .
C24 C23 O10 C18 173.8(6) . .
O12 C24 O11 Co2 23.5(11) . .
C23 C24 O11 Co2 -155.7(5) . .
O12 C24 O11 Co1 -156.1(7) . 5_666
C23 C24 O11 Co1 24.6(10) . 5_666
O2 Co2 O11 C24 -112.0(5) 1_565 .
O4W Co2 O11 C24 62.5(5) . .
O1W Co2 O11 C24 -76(10) . .
O9 Co2 O11 C24 157.8(6) 5_666 .
O2W Co2 O11 C24 -25.9(5) . .
O2 Co2 O11 Co1 67.72(18) 1_565 5_666
O4W Co2 O11 Co1 -117.8(2) . 5_666
O1W Co2 O11 Co1 103(10) . 5_666
O9 Co2 O11 Co1 -22.45(16) 5_666 5_666
O2W Co2 O11 Co1 153.8(2) . 5_666
N1 C25 O13 Co1 -178.8(5) . .
O5 Co1 O13 C25 160.1(6) . .
O3 Co1 O13 C25 -22.2(6) 5_666 .
O3W Co1 O13 C25 63.5(6) . .
O9 Co1 O13 C25 -109.9(6) . .
O11 Co1 O13 C25 -72(3) 5_656 .
