#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:24 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180407 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/76/7207671.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_7207671
loop_
_publ_author_name
'Berg, Nelly'
'Taylor, Stephanie M.'
'Prescimone, Alessandro'
'Brechin, Euan. K.'
'Jones, Leigh F.'
_publ_section_title
;
 Old dog, new tricks: 2,2′-biphenol as a bridging and book-end
 ligand in discrete and extended Co(ii) architectures
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2732
_journal_paper_doi               10.1039/c2ce25047k
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'Leigh F. Jones'
_chemical_formula_moiety         'C104 H87 Co8 N9 O18'
_chemical_formula_sum            'C104 H87 Co8 N9 O18'
_chemical_formula_weight         2222.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-07
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 103.649(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7876(5)
_cell_length_b                   19.4297(7)
_cell_length_c                   20.1892(8)
_cell_measurement_reflns_used    6353
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      29.1198
_cell_measurement_theta_min      2.9276
_cell_volume                     4874.5(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22869
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         29.184
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2268
_exptl_crystal_recrystallization_method
;
Slow evaporation of the mother liquor
;
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6831
_refine_ls_number_restraints     475
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.0034579
_refine_ls_shift/su_mean         0.0001970
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
8.33 -33.1 -4.97
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0331
_refine_ls_wR_factor_gt          0.0232
_refine_ls_wR_factor_ref         0.0232
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                6831
_reflns_number_total             11257
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0698
_oxford_refine_ls_scale          2.060(3)
_oxford_reflns_number_all        11224
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'NB257L-1 in P2(1)/n'
_cod_data_source_file            c2ce25047k.txt
_cod_data_source_block           nb257L1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7207671
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S
CONT CO(1, U'S) UNTIL CO(4)
CONT N(8,U'S) UNTIL C(64)
CONT N(65,U[ISO]) UNTIL C(66)
GROUP C(44) C(45) C(46) C(47) C(48) C(49)
GROUP C(50) C(51) C(67) C(68) C(69) C(66) O(52)
GROUP C(2) C(62) C(3) C(74) C(4) C(52)
GROUP C(65) C(43) C(57) C(76) C(100) C(59) O(3)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 11,X'S) H ( 111,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 27,X'S) H ( 271,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 32,X'S) H ( 321,X'S)
RIDE C ( 33,X'S) H ( 331,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 351,X'S)
RIDE C ( 39,X'S) H ( 391,X'S)
RIDE C ( 40,X'S) H ( 401,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 53,X'S) H ( 531,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 55,X'S) H ( 551,X'S)
RIDE C ( 56,X'S) H ( 561,X'S)
RIDE C ( 61,X'S) H ( 611,X'S) H ( 612,X'S) H ( 613,X'S)
RIDE C ( 64,X'S) H ( 641,X'S) H ( 642,X'S) H ( 643,X'S)
RIDE C ( 30,X'S) H ( 301,X'S) H ( 302,X'S) H ( 303,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) H ( 583,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
DISTANCE 1.450000 , 0.040000 = C(1) TO C(30)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00200 = N(8) TO C(7)
VIBR .0, 0.00200 = N(8) TO C(9)
VIBR .0, 0.00500 = C(9) TO C(7)
VIBR .0, 0.00200 = N(15) TO C(14)
VIBR .0, 0.00200 = N(15) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(14)
VIBR .0, 0.00200 = N(59) TO C(60)
VIBR .0, 0.00200 = N(62) TO C(63)
VIBR .0, 0.00200 = O(2) TO C(38)
VIBR .0, 0.00200 = O(4) TO C(21)
VIBR .0, 0.00200 = O(6) TO C(7)
VIBR .0, 0.00200 = O(13) TO C(14)
VIBR .0, 0.00200 = O(17) TO C(18)
VIBR .0, 0.00200 = O(30) TO C(31)
VIBR .0, 0.00200 = O(57) TO C(58)
VIBR .0, 0.00200 = C(7) TO C(12)
VIBR .0, 0.00500 = O(6) TO N(8)
VIBR .0, 0.00500 = C(12) TO N(8)
VIBR .0, 0.00500 = C(12) TO O(6)
VIBR .0, 0.00200 = C(9) TO C(10)
VIBR .0, 0.00500 = C(10) TO N(8)
VIBR .0, 0.00200 = C(10) TO C(11)
VIBR .0, 0.00500 = C(11) TO C(9)
VIBR .0, 0.00200 = C(11) TO C(12)
VIBR .0, 0.00500 = C(12) TO C(10)
VIBR .0, 0.00500 = C(11) TO C(7)
VIBR .0, 0.00200 = C(14) TO C(56)
VIBR .0, 0.00500 = O(13) TO N(15)
VIBR .0, 0.00500 = C(56) TO N(15)
VIBR .0, 0.00500 = C(56) TO O(13)
VIBR .0, 0.00200 = C(18) TO C(19)
VIBR .0, 0.00200 = C(18) TO C(29)
VIBR .0, 0.00500 = C(19) TO O(17)
VIBR .0, 0.00500 = C(29) TO O(17)
VIBR .0, 0.00500 = C(29) TO C(19)
VIBR .0, 0.00200 = C(19) TO C(20)
VIBR .0, 0.00200 = C(19) TO C(26)
VIBR .0, 0.00500 = C(20) TO C(18)
VIBR .0, 0.00500 = C(26) TO C(18)
VIBR .0, 0.00500 = C(26) TO C(20)
VIBR .0, 0.00200 = C(20) TO C(21)
VIBR .0, 0.00200 = C(20) TO C(25)
VIBR .0, 0.00500 = C(21) TO C(19)
VIBR .0, 0.00500 = C(25) TO C(19)
VIBR .0, 0.00500 = C(25) TO C(21)
VIBR .0, 0.00200 = C(21) TO C(22)
VIBR .0, 0.00500 = O(4) TO C(20)
VIBR .0, 0.00500 = C(22) TO C(20)
VIBR .0, 0.00500 = C(22) TO O(4)
VIBR .0, 0.00200 = C(22) TO C(23)
VIBR .0, 0.00500 = C(23) TO C(21)
VIBR .0, 0.00200 = C(23) TO C(24)
VIBR .0, 0.00500 = C(24) TO C(22)
VIBR .0, 0.00200 = C(24) TO C(25)
VIBR .0, 0.00500 = C(25) TO C(23)
VIBR .0, 0.00500 = C(20) TO C(24)
VIBR .0, 0.00200 = C(26) TO C(27)
VIBR .0, 0.00500 = C(27) TO C(19)
VIBR .0, 0.00200 = C(27) TO C(28)
VIBR .0, 0.00500 = C(28) TO C(26)
VIBR .0, 0.00200 = C(28) TO C(29)
VIBR .0, 0.00500 = C(29) TO C(27)
VIBR .0, 0.00500 = C(28) TO C(18)
VIBR .0, 0.00200 = C(31) TO C(32)
VIBR .0, 0.00200 = C(31) TO C(36)
VIBR .0, 0.00500 = C(32) TO O(30)
VIBR .0, 0.00500 = C(36) TO O(30)
VIBR .0, 0.00500 = C(36) TO C(32)
VIBR .0, 0.00200 = C(32) TO C(33)
VIBR .0, 0.00500 = C(33) TO C(31)
VIBR .0, 0.00200 = C(33) TO C(34)
VIBR .0, 0.00500 = C(34) TO C(32)
VIBR .0, 0.00200 = C(34) TO C(35)
VIBR .0, 0.00500 = C(35) TO C(33)
VIBR .0, 0.00200 = C(35) TO C(36)
VIBR .0, 0.00500 = C(36) TO C(34)
VIBR .0, 0.00200 = C(36) TO C(37)
VIBR .0, 0.00500 = C(31) TO C(35)
VIBR .0, 0.00500 = C(37) TO C(35)
VIBR .0, 0.00500 = C(37) TO C(31)
VIBR .0, 0.00200 = C(37) TO C(38)
VIBR .0, 0.00200 = C(37) TO C(42)
VIBR .0, 0.00500 = C(38) TO C(36)
VIBR .0, 0.00500 = C(42) TO C(36)
VIBR .0, 0.00500 = C(42) TO C(38)
VIBR .0, 0.00200 = C(38) TO C(39)
VIBR .0, 0.00500 = O(2) TO C(37)
VIBR .0, 0.00500 = C(39) TO C(37)
VIBR .0, 0.00500 = C(39) TO O(2)
VIBR .0, 0.00200 = C(39) TO C(40)
VIBR .0, 0.00500 = C(40) TO C(38)
VIBR .0, 0.00200 = C(40) TO C(41)
VIBR .0, 0.00500 = C(41) TO C(39)
VIBR .0, 0.00200 = C(41) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(40)
VIBR .0, 0.00500 = C(41) TO C(37)
VIBR .0, 0.00200 = C(53) TO C(54)
VIBR .0, 0.00500 = C(54) TO N(15)
VIBR .0, 0.00200 = C(54) TO C(55)
VIBR .0, 0.00500 = C(55) TO C(53)
VIBR .0, 0.00200 = C(55) TO C(56)
VIBR .0, 0.00500 = C(56) TO C(54)
VIBR .0, 0.00500 = C(55) TO C(14)
VIBR .0, 0.00200 = C(60) TO C(61)
VIBR .0, 0.00500 = C(61) TO N(59)
VIBR .0, 0.00200 = C(63) TO C(64)
VIBR .0, 0.00500 = C(64) TO N(62)
VIBR .0, 0.00200 = N(65) TO C(1)
VIBR .0, 0.00200 = C(1) TO C(30)
VIBR .0, 0.00500 = C(30) TO N(65)
VIBR .0, 0.00200 = C(65) TO C(43)
VIBR .0, 0.00200 = C(65) TO C(59)
VIBR .0, 0.00200 = C(65) TO C(52)
VIBR .0, 0.00500 = C(59) TO C(43)
VIBR .0, 0.00500 = C(52) TO C(43)
VIBR .0, 0.00500 = C(52) TO C(59)
VIBR .0, 0.00200 = C(43) TO C(57)
VIBR .0, 0.00500 = C(57) TO C(65)
VIBR .0, 0.00200 = C(57) TO C(76)
VIBR .0, 0.00500 = C(76) TO C(43)
VIBR .0, 0.00200 = C(76) TO C(100)
VIBR .0, 0.00500 = C(100) TO C(57)
VIBR .0, 0.00200 = C(100) TO C(59)
VIBR .0, 0.00500 = C(59) TO C(76)
VIBR .0, 0.00200 = C(59) TO O(3)
VIBR .0, 0.00500 = C(100) TO C(65)
VIBR .0, 0.00500 = O(3) TO C(65)
VIBR .0, 0.00500 = O(3) TO C(100)
VIBR .0, 0.00200 = O(68) TO C(2)
VIBR .0, 0.00200 = C(2) TO C(62)
VIBR .0, 0.00200 = C(2) TO C(52)
VIBR .0, 0.00500 = C(62) TO O(68)
VIBR .0, 0.00500 = C(52) TO O(68)
VIBR .0, 0.00500 = C(52) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(3)
VIBR .0, 0.00500 = C(3) TO C(2)
VIBR .0, 0.00200 = C(3) TO C(74)
VIBR .0, 0.00500 = C(74) TO C(62)
VIBR .0, 0.00200 = C(74) TO C(4)
VIBR .0, 0.00500 = C(4) TO C(3)
VIBR .0, 0.00200 = C(4) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(74)
VIBR .0, 0.00500 = C(2) TO C(65)
VIBR .0, 0.00500 = C(4) TO C(65)
VIBR .0, 0.00500 = C(4) TO C(2)
VIBR .0, 0.00200 = O(43) TO C(44)
VIBR .0, 0.00200 = C(44) TO C(45)
VIBR .0, 0.00200 = C(44) TO C(49)
VIBR .0, 0.00500 = C(45) TO O(43)
VIBR .0, 0.00500 = C(49) TO O(43)
VIBR .0, 0.00500 = C(49) TO C(45)
VIBR .0, 0.00200 = C(45) TO C(46)
VIBR .0, 0.00500 = C(46) TO C(44)
VIBR .0, 0.00200 = C(46) TO C(47)
VIBR .0, 0.00500 = C(47) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(48)
VIBR .0, 0.00500 = C(48) TO C(46)
VIBR .0, 0.00200 = C(48) TO C(49)
VIBR .0, 0.00500 = C(49) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(66)
VIBR .0, 0.00500 = C(48) TO C(44)
VIBR .0, 0.00500 = C(66) TO C(44)
VIBR .0, 0.00500 = C(66) TO C(48)
VIBR .0, 0.00200 = O(52) TO C(50)
VIBR .0, 0.00200 = C(50) TO C(51)
VIBR .0, 0.00200 = C(50) TO C(66)
VIBR .0, 0.00500 = C(51) TO O(52)
VIBR .0, 0.00500 = C(66) TO O(52)
VIBR .0, 0.00500 = C(66) TO C(51)
VIBR .0, 0.00200 = C(51) TO C(67)
VIBR .0, 0.00500 = C(67) TO C(50)
VIBR .0, 0.00200 = C(67) TO C(68)
VIBR .0, 0.00500 = C(68) TO C(51)
VIBR .0, 0.00200 = C(68) TO C(69)
VIBR .0, 0.00500 = C(69) TO C(67)
VIBR .0, 0.00200 = C(69) TO C(66)
VIBR .0, 0.00500 = C(66) TO C(68)
VIBR .0, 0.00500 = C(69) TO C(50)
VIBR .0, 0.00500 = C(49) TO C(50)
VIBR .0, 0.00500 = C(49) TO C(69)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = N(8) TO C(7)
U(IJ) .0, 0.04000 = N(8) TO C(9)
U(IJ) .0, 0.04000 = N(15) TO C(14)
U(IJ) .0, 0.04000 = N(15) TO C(53)
U(IJ) .0, 0.08000 = N(59) TO C(60)
U(IJ) .0, 0.08000 = N(62) TO C(63)
U(IJ) .0, 0.08000 = O(2) TO C(38)
U(IJ) .0, 0.08000 = O(4) TO C(21)
U(IJ) .0, 0.08000 = O(6) TO C(7)
U(IJ) .0, 0.08000 = O(13) TO C(14)
U(IJ) .0, 0.08000 = O(17) TO C(18)
U(IJ) .0, 0.08000 = O(30) TO C(31)
U(IJ) .0, 0.08000 = O(57) TO C(58)
U(IJ) .0, 0.04000 = C(7) TO C(12)
U(IJ) .0, 0.04000 = C(9) TO C(10)
U(IJ) .0, 0.04000 = C(10) TO C(11)
U(IJ) .0, 0.04000 = C(11) TO C(12)
U(IJ) .0, 0.04000 = C(14) TO C(56)
U(IJ) .0, 0.04000 = C(18) TO C(19)
U(IJ) .0, 0.04000 = C(18) TO C(29)
U(IJ) .0, 0.04000 = C(19) TO C(20)
U(IJ) .0, 0.04000 = C(19) TO C(26)
U(IJ) .0, 0.04000 = C(20) TO C(21)
U(IJ) .0, 0.04000 = C(20) TO C(25)
U(IJ) .0, 0.04000 = C(21) TO C(22)
U(IJ) .0, 0.04000 = C(22) TO C(23)
U(IJ) .0, 0.04000 = C(23) TO C(24)
U(IJ) .0, 0.04000 = C(24) TO C(25)
U(IJ) .0, 0.04000 = C(26) TO C(27)
U(IJ) .0, 0.04000 = C(27) TO C(28)
U(IJ) .0, 0.04000 = C(28) TO C(29)
U(IJ) .0, 0.04000 = C(31) TO C(32)
U(IJ) .0, 0.04000 = C(31) TO C(36)
U(IJ) .0, 0.04000 = C(32) TO C(33)
U(IJ) .0, 0.04000 = C(33) TO C(34)
U(IJ) .0, 0.04000 = C(34) TO C(35)
U(IJ) .0, 0.04000 = C(35) TO C(36)
U(IJ) .0, 0.04000 = C(36) TO C(37)
U(IJ) .0, 0.04000 = C(37) TO C(38)
U(IJ) .0, 0.04000 = C(37) TO C(42)
U(IJ) .0, 0.04000 = C(38) TO C(39)
U(IJ) .0, 0.04000 = C(39) TO C(40)
U(IJ) .0, 0.04000 = C(40) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(42)
U(IJ) .0, 0.04000 = C(53) TO C(54)
U(IJ) .0, 0.04000 = C(54) TO C(55)
U(IJ) .0, 0.04000 = C(55) TO C(56)
U(IJ) .0, 0.08000 = C(60) TO C(61)
U(IJ) .0, 0.08000 = C(63) TO C(64)
U(IJ) .0, 0.08000 = N(65) TO C(1)
U(IJ) .0, 0.08000 = C(1) TO C(30)
U(IJ) .0, 0.04000 = C(65) TO C(43)
U(IJ) .0, 0.04000 = C(65) TO C(59)
U(IJ) .0, 0.04000 = C(65) TO C(52)
U(IJ) .0, 0.04000 = C(43) TO C(57)
U(IJ) .0, 0.04000 = C(57) TO C(76)
U(IJ) .0, 0.04000 = C(76) TO C(100)
U(IJ) .0, 0.04000 = C(100) TO C(59)
U(IJ) .0, 0.08000 = C(59) TO O(3)
U(IJ) .0, 0.08000 = O(68) TO C(2)
U(IJ) .0, 0.04000 = C(2) TO C(62)
U(IJ) .0, 0.04000 = C(2) TO C(52)
U(IJ) .0, 0.04000 = C(62) TO C(3)
U(IJ) .0, 0.04000 = C(3) TO C(74)
U(IJ) .0, 0.04000 = C(74) TO C(4)
U(IJ) .0, 0.04000 = C(4) TO C(52)
U(IJ) .0, 0.08000 = O(43) TO C(44)
U(IJ) .0, 0.04000 = C(44) TO C(45)
U(IJ) .0, 0.04000 = C(44) TO C(49)
U(IJ) .0, 0.04000 = C(45) TO C(46)
U(IJ) .0, 0.04000 = C(46) TO C(47)
U(IJ) .0, 0.04000 = C(47) TO C(48)
U(IJ) .0, 0.04000 = C(48) TO C(49)
U(IJ) .0, 0.04000 = C(49) TO C(66)
U(IJ) .0, 0.08000 = O(52) TO C(50)
U(IJ) .0, 0.04000 = C(50) TO C(51)
U(IJ) .0, 0.04000 = C(50) TO C(66)
U(IJ) .0, 0.04000 = C(51) TO C(67)
U(IJ) .0, 0.04000 = C(67) TO C(68)
U(IJ) .0, 0.04000 = C(68) TO C(69)
U(IJ) .0, 0.04000 = C(69) TO C(66)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Co1 Co -0.03677(3) 0.43562(2) 0.45293(2) 0.0209 1.0000 Uani . . .
Co3 Co -0.00732(4) 0.44189(3) 0.29958(2) 0.0275 1.0000 Uani . . .
Co2 Co 0.03451(4) 0.57742(2) 0.38813(2) 0.0223 1.0000 Uani . . .
Co4 Co 0.15295(4) 0.69491(2) 0.49067(2) 0.0269 1.0000 Uani . . .
N8 N -0.1558(3) 0.48139(17) 0.25996(16) 0.0328 1.0000 Uani . U .
N15 N 0.0088(3) 0.74330(17) 0.46898(16) 0.0346 1.0000 Uani . U .
N59 N -0.0469(3) 0.63800(15) 0.30267(17) 0.0324 1.0000 Uani . U .
N62 N 0.0239(3) 0.3759(2) 0.22961(18) 0.0442 1.0000 Uani . U .
O2 O -0.02036(19) 0.61616(13) 0.61979(11) 0.0266 1.0000 Uani . U .
O4 O 0.09690(19) 0.51772(13) 0.31919(13) 0.0279 1.0000 Uani . U .
O6 O -0.09629(19) 0.50794(12) 0.36992(11) 0.0242 1.0000 Uani . U .
O13 O -0.02919(19) 0.62973(13) 0.45985(12) 0.0281 1.0000 Uani . U .
O17 O 0.16542(19) 0.64230(12) 0.40779(12) 0.0257 1.0000 Uani . U .
O30 O 0.16692(19) 0.62987(12) 0.56634(12) 0.0243 1.0000 Uani . U .
O57 O 0.08455(17) 0.50994(11) 0.47113(11) 0.0208 1.0000 Uani . U .
C7 C -0.1756(3) 0.51237(17) 0.31512(17) 0.0252 1.0000 Uani . U .
C9 C -0.2280(4) 0.4840(2) 0.1997(2) 0.0439 1.0000 Uani . U .
C10 C -0.3216(4) 0.5195(3) 0.1926(2) 0.0502 1.0000 Uani . U .
C11 C -0.3452(3) 0.5515(2) 0.2499(2) 0.0413 1.0000 Uani . U .
C12 C -0.2715(3) 0.54878(18) 0.3116(2) 0.0318 1.0000 Uani . U .
C14 C -0.0648(3) 0.69292(19) 0.45311(15) 0.0278 1.0000 Uani . U .
C18 C 0.1799(3) 0.6772(2) 0.35220(18) 0.0294 1.0000 Uani . U .
C19 C 0.2214(3) 0.6411(2) 0.30253(19) 0.0332 1.0000 Uani . U .
C20 C 0.2641(3) 0.5693(2) 0.3120(2) 0.0362 1.0000 Uani . U .
C21 C 0.2018(3) 0.51154(19) 0.32099(18) 0.0300 1.0000 Uani . U .
C22 C 0.2513(3) 0.44679(19) 0.32939(19) 0.0331 1.0000 Uani . U .
C23 C 0.3565(4) 0.4380(2) 0.3293(3) 0.0461 1.0000 Uani . U .
C24 C 0.4191(4) 0.4943(3) 0.3204(3) 0.0594 1.0000 Uani . U .
C25 C 0.3709(4) 0.5592(3) 0.3122(3) 0.0548 1.0000 Uani . U .
C26 C 0.2338(4) 0.6768(2) 0.2451(2) 0.0455 1.0000 Uani . U .
C27 C 0.2047(4) 0.7467(2) 0.2355(2) 0.0482 1.0000 Uani . U .
C28 C 0.1675(3) 0.7813(2) 0.2848(2) 0.0408 1.0000 Uani . U .
C29 C 0.1567(3) 0.7472(2) 0.3428(2) 0.0391 1.0000 Uani . U .
C31 C 0.2226(3) 0.64423(18) 0.63047(17) 0.0278 1.0000 Uani . U .
C32 C 0.3259(3) 0.61712(19) 0.65351(18) 0.0295 1.0000 Uani . U .
C33 C 0.3855(3) 0.6311(2) 0.7196(2) 0.0397 1.0000 Uani . U .
C34 C 0.3451(4) 0.6731(3) 0.7616(2) 0.0485 1.0000 Uani . U .
C35 C 0.2425(4) 0.7008(2) 0.7391(2) 0.0479 1.0000 Uani . U .
C36 C 0.1803(3) 0.68851(18) 0.67327(19) 0.0321 1.0000 Uani . U .
C37 C 0.0736(3) 0.7229(2) 0.6507(2) 0.0375 1.0000 Uani . U .
C38 C -0.0208(3) 0.68499(18) 0.62349(17) 0.0294 1.0000 Uani . U .
C39 C -0.1196(3) 0.7211(2) 0.6041(2) 0.0360 1.0000 Uani . U .
C40 C -0.1232(4) 0.7911(2) 0.6116(2) 0.0453 1.0000 Uani . U .
C41 C -0.0292(4) 0.8275(3) 0.6378(3) 0.0558 1.0000 Uani . U .
C42 C 0.0661(4) 0.7936(2) 0.6555(3) 0.0540 1.0000 Uani . U .
C53 C -0.0231(4) 0.8096(2) 0.4661(2) 0.0482 1.0000 Uani . U .
C54 C -0.1318(5) 0.8288(3) 0.4433(3) 0.0601 1.0000 Uani . U .
C55 C -0.2072(4) 0.7754(3) 0.4271(3) 0.0554 1.0000 Uani . U .
C56 C -0.1746(4) 0.7091(3) 0.4316(2) 0.0446 1.0000 Uani . U .
C58 C 0.1946(3) 0.48468(19) 0.48896(19) 0.0285 1.0000 Uani . U .
C60 C -0.0709(4) 0.6551(2) 0.2483(2) 0.0419 1.0000 Uani . U .
C61 C -0.0982(7) 0.6758(4) 0.1769(3) 0.0898 1.0000 Uani . U .
C63 C 0.0321(4) 0.3281(3) 0.1967(2) 0.0501 1.0000 Uani . U .
C64 C 0.0435(6) 0.2677(4) 0.1580(4) 0.0906 1.0000 Uani . U .
N65 N 0.5912(8) 0.6241(5) 0.4262(5) 0.0649(17) 0.5000 Uiso . U 1
C1 C 0.5279(10) 0.5971(7) 0.4455(6) 0.0653(18) 0.5000 Uiso D U 1
C30 C 0.4460(10) 0.5677(6) 0.4760(7) 0.0672(19) 0.5000 Uiso D U 1
C65 C 0.4723(8) 0.8454(5) 0.5550(6) 0.1143(18) 0.5000 Uiso G U 2
C43 C 0.5521(8) 0.8709(6) 0.6090(6) 0.116(2) 0.5000 Uiso G U 2
C57 C 0.5458(8) 0.9384(6) 0.6315(5) 0.117(2) 0.5000 Uiso G U 2
C76 C 0.4597(10) 0.9805(5) 0.5999(6) 0.117(2) 0.5000 Uiso G U 2
C100 C 0.3799(8) 0.9550(4) 0.5458(6) 0.116(2) 0.5000 Uiso G U 2
C59 C 0.3862(7) 0.8875(4) 0.5234(4) 0.1157(19) 0.5000 Uiso G U 2
O3 O 0.2958(8) 0.8708(6) 0.4665(5) 0.118(2) 0.5000 Uiso G U 2
O68 O 0.2743(10) 0.7595(7) 0.5128(7) 0.104(2) 0.5000 Uiso . U 2
C2 C 0.3844(8) 0.7287(6) 0.5113(7) 0.1071(19) 0.5000 Uiso G U 2
C62 C 0.4016(8) 0.6615(6) 0.4921(7) 0.107(2) 0.5000 Uiso G U 2
C3 C 0.5049(10) 0.6401(5) 0.4906(7) 0.108(2) 0.5000 Uiso G U 2
C74 C 0.5909(7) 0.6857(6) 0.5083(7) 0.109(2) 0.5000 Uiso G U 2
C4 C 0.5736(9) 0.7528(6) 0.5274(7) 0.109(2) 0.5000 Uiso G U 2
C52 C 0.4704(10) 0.7743(5) 0.5289(7) 0.1098(18) 0.5000 Uiso G U 2
O43 O 0.2453(5) 0.7754(3) 0.5134(3) 0.0384(12) 0.5000 Uiso . U 1
C44 C 0.3477(4) 0.7855(3) 0.5111(3) 0.0465(11) 0.5000 Uiso G U 1
C45 C 0.4257(5) 0.7358(2) 0.5358(3) 0.0484(12) 0.5000 Uiso G U 1
C46 C 0.5333(4) 0.7496(3) 0.5383(4) 0.0531(13) 0.5000 Uiso G U 1
C47 C 0.5628(4) 0.8131(3) 0.5161(4) 0.0573(14) 0.5000 Uiso G U 1
C48 C 0.4848(5) 0.8629(3) 0.4913(4) 0.0579(13) 0.5000 Uiso G U 1
C49 C 0.3772(4) 0.8491(3) 0.4888(4) 0.0562(11) 0.5000 Uiso G U 1
O52 O 0.1983(6) 0.8943(4) 0.5477(3) 0.0709(15) 0.5000 Uiso G U 1
C50 C 0.2060(4) 0.9241(3) 0.4854(2) 0.0735(13) 0.5000 Uiso G U 1
C51 C 0.1183(5) 0.9723(4) 0.4419(3) 0.0784(16) 0.5000 Uiso G U 1
C67 C 0.1289(6) 0.9978(5) 0.3699(3) 0.0819(17) 0.5000 Uiso G U 1
C68 C 0.2271(7) 0.9751(5) 0.3414(3) 0.0815(17) 0.5000 Uiso G U 1
C69 C 0.3148(6) 0.9268(5) 0.3849(4) 0.0766(15) 0.5000 Uiso G U 1
C66 C 0.3043(5) 0.9013(4) 0.4570(3) 0.0692(13) 0.5000 Uiso G U 1
H91 H -0.2134 0.4607 0.1615 0.0530 1.0000 Uiso R . .
H101 H -0.3707 0.5226 0.1493 0.0604 1.0000 Uiso R . .
H111 H -0.4116 0.5749 0.2459 0.0492 1.0000 Uiso R . .
H121 H -0.2853 0.5708 0.3506 0.0382 1.0000 Uiso R . .
H221 H 0.2099 0.4077 0.3355 0.0400 1.0000 Uiso R . .
H231 H 0.3877 0.3934 0.3353 0.0554 1.0000 Uiso R . .
H241 H 0.4927 0.4887 0.3199 0.0711 1.0000 Uiso R . .
H251 H 0.4134 0.5980 0.3067 0.0657 1.0000 Uiso R . .
H261 H 0.2622 0.6537 0.2117 0.0546 1.0000 Uiso R . .
H271 H 0.2109 0.7700 0.1952 0.0577 1.0000 Uiso R . .
H281 H 0.1493 0.8287 0.2790 0.0491 1.0000 Uiso R . .
H291 H 0.1328 0.7720 0.3770 0.0470 1.0000 Uiso R . .
H321 H 0.3559 0.5891 0.6241 0.0355 1.0000 Uiso R . .
H331 H 0.4547 0.6110 0.7354 0.0480 1.0000 Uiso R . .
H341 H 0.3868 0.6834 0.8060 0.0582 1.0000 Uiso R . .
H351 H 0.2140 0.7288 0.7692 0.0573 1.0000 Uiso R . .
H391 H -0.1840 0.6965 0.5855 0.0431 1.0000 Uiso R . .
H401 H -0.1901 0.8146 0.5990 0.0545 1.0000 Uiso R . .
H411 H -0.0315 0.8760 0.6432 0.0669 1.0000 Uiso R . .
H421 H 0.1300 0.8194 0.6719 0.0646 1.0000 Uiso R . .
H531 H 0.0296 0.8445 0.4801 0.0576 1.0000 Uiso R . .
H541 H -0.1531 0.8758 0.4391 0.0722 1.0000 Uiso R . .
H551 H -0.2817 0.7860 0.4128 0.0663 1.0000 Uiso R . .
H561 H -0.2262 0.6733 0.4201 0.0537 1.0000 Uiso R . .
H611 H -0.1641 0.7006 0.1674 0.1066 1.0000 Uiso R . .
H612 H -0.0427 0.7042 0.1679 0.1066 1.0000 Uiso R . .
H613 H -0.1057 0.6360 0.1488 0.1066 1.0000 Uiso R . .
H641 H 0.0238 0.2782 0.1107 0.1093 1.0000 Uiso R . .
H642 H 0.1162 0.2526 0.1700 0.1093 1.0000 Uiso R . .
H643 H -0.0019 0.2323 0.1678 0.1093 1.0000 Uiso R . .
H581 H 0.2038 0.4550 0.5273 0.0346 1.0000 Uiso R . .
H582 H 0.2427 0.5225 0.4998 0.0346 1.0000 Uiso R . .
H583 H 0.2092 0.4601 0.4515 0.0346 1.0000 Uiso R . .
H301 H 0.4159 0.5282 0.4509 0.0807 0.5000 Uiso R . 1
H302 H 0.4777 0.5550 0.5217 0.0807 0.5000 Uiso R . 1
H303 H 0.3910 0.6008 0.4753 0.0807 0.5000 Uiso R . 1
H431 H 0.6103 0.8422 0.6306 0.1391 0.5000 Uiso . . 2
H571 H 0.6001 0.9558 0.6681 0.1404 0.5000 Uiso . . 2
H761 H 0.4555 1.0264 0.6151 0.1402 0.5000 Uiso . . 2
H1001 H 0.3210 0.9834 0.5245 0.1394 0.5000 Uiso . . 2
H621 H 0.3428 0.6305 0.4795 0.1276 0.5000 Uiso . . 2
H31 H 0.5166 0.5942 0.4775 0.1294 0.5000 Uiso . . 2
H741 H 0.6615 0.6707 0.5076 0.1300 0.5000 Uiso . . 2
H41 H 0.6326 0.7837 0.5398 0.1307 0.5000 Uiso . . 2
H451 H 0.4053 0.6926 0.5508 0.0581 0.5000 Uiso . . 1
H461 H 0.5865 0.7158 0.5550 0.0638 0.5000 Uiso . . 1
H471 H 0.6364 0.8225 0.5177 0.0688 0.5000 Uiso . . 1
H481 H 0.5052 0.9061 0.4762 0.0695 0.5000 Uiso . . 1
H511 H 0.0583 0.9860 0.4592 0.0940 0.5000 Uiso . . 1
H671 H 0.0749 1.0270 0.3438 0.0984 0.5000 Uiso . . 1
H681 H 0.2329 0.9904 0.2979 0.0980 0.5000 Uiso . . 1
H691 H 0.3742 0.9128 0.3677 0.0919 0.5000 Uiso . . 1
H520 H 0.1930 0.8505 0.5508 0.0852 0.5000 Uiso . . 1
H30 H 0.2400 0.8461 0.4673 0.1414 0.5000 Uiso . . 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 2_566 Co1 O57 2_566 79.89(9) yes
O13 2_566 Co1 O30 2_566 86.21(9) yes
O57 2_566 Co1 O30 2_566 95.12(9) yes
O13 2_566 Co1 O2 2_566 99.07(10) yes
O57 2_566 Co1 O2 2_566 176.35(9) yes
O30 2_566 Co1 O2 2_566 88.29(10) yes
O13 2_566 Co1 O6 . 175.52(9) yes
O57 2_566 Co1 O6 . 97.43(9) yes
O30 2_566 Co1 O6 . 97.65(9) yes
O2 2_566 Co1 O6 . 83.38(9) yes
O13 2_566 Co1 O57 . 97.54(9) yes
O57 2_566 Co1 O57 . 81.56(9) yes
O30 2_566 Co1 O57 . 174.43(9) yes
O2 2_566 Co1 O57 . 95.15(9) yes
O6 . Co1 O57 . 78.45(9) yes
O2 2_566 Co3 N8 . 121.23(12) yes
O2 2_566 Co3 N62 . 101.00(13) yes
N8 . Co3 N62 . 106.60(14) yes
O2 2_566 Co3 O4 . 106.61(10) yes
N8 . Co3 O4 . 108.85(12) yes
N62 . Co3 O4 . 112.41(13) yes
O2 2_566 Co3 O6 . 80.34(9) yes
N8 . Co3 O6 . 59.95(11) yes
N62 . Co3 O6 . 163.29(12) yes
O4 . Co3 O6 . 82.71(9) yes
N59 . Co2 O4 . 87.61(11) yes
N59 . Co2 O6 . 89.81(10) yes
O4 . Co2 O6 . 86.62(9) yes
N59 . Co2 O13 . 95.51(11) yes
O4 . Co2 O13 . 175.77(10) yes
O6 . Co2 O13 . 90.54(9) yes
N59 . Co2 O17 . 92.14(11) yes
O4 . Co2 O17 . 92.69(10) yes
O6 . Co2 O17 . 177.91(10) yes
O13 . Co2 O17 . 90.04(10) yes
N59 . Co2 O57 . 168.85(11) yes
O4 . Co2 O57 . 95.26(10) yes
O6 . Co2 O57 . 79.63(9) yes
O13 . Co2 O57 . 81.15(9) yes
O17 . Co2 O57 . 98.47(9) yes
N15 . Co4 O13 . 56.93(11) yes
N15 . Co4 O17 . 107.76(12) yes
O13 . Co4 O17 . 78.12(8) yes
N15 . Co4 O30 . 112.30(12) yes
O13 . Co4 O30 . 77.50(9) yes
O17 . Co4 O30 . 108.21(10) yes
N15 . Co4 O43 . 98.6(2) yes
O13 . Co4 O43 . 155.29(19) yes
O17 . Co4 O43 . 116.3(2) yes
O30 . Co4 O43 . 113.3(2) yes
Co3 . N8 C7 . 100.7(2) yes
Co3 . N8 C9 . 138.6(3) yes
C7 . N8 C9 . 120.7(3) yes
Co4 . N15 C14 . 105.3(2) yes
Co4 . N15 C53 . 134.8(3) yes
C14 . N15 C53 . 119.9(4) yes
Co2 . N59 C60 . 157.1(3) yes
Co3 . N62 C63 . 165.7(4) yes
Co1 2_566 O2 Co3 2_566 106.84(12) yes
Co1 2_566 O2 C38 . 122.4(2) yes
Co3 2_566 O2 C38 . 122.36(19) yes
Co2 . O4 Co3 . 101.62(11) yes
Co2 . O4 C21 . 124.4(2) yes
Co3 . O4 C21 . 124.5(2) yes
Co1 . O6 Co2 . 99.17(9) yes
Co1 . O6 Co3 . 88.96(9) yes
Co2 . O6 Co3 . 88.75(9) yes
Co1 . O6 C7 . 138.4(2) yes
Co2 . O6 C7 . 121.8(2) yes
Co3 . O6 C7 . 85.2(2) yes
Co1 2_566 O13 Co2 . 97.89(10) yes
Co1 2_566 O13 Co4 . 86.33(8) yes
Co2 . O13 Co4 . 85.92(8) yes
Co1 2_566 O13 C14 . 133.9(2) yes
Co2 . O13 C14 . 124.7(2) yes
Co4 . O13 C14 . 80.6(2) yes
Co2 . O17 Co4 . 104.64(10) yes
Co2 . O17 C18 . 114.1(2) yes
Co4 . O17 C18 . 119.3(2) yes
Co1 2_566 O30 Co4 . 109.32(11) yes
Co1 2_566 O30 C31 . 121.9(2) yes
Co4 . O30 C31 . 123.0(2) yes
Co2 . O57 Co1 . 102.53(9) yes
Co2 . O57 Co1 2_566 100.60(9) yes
Co1 . O57 Co1 2_566 98.44(9) yes
Co2 . O57 C58 . 120.2(2) yes
Co1 . O57 C58 . 116.49(19) yes
Co1 2_566 O57 C58 . 115.3(2) yes
N8 . C7 O6 . 114.2(3) yes
N8 . C7 C12 . 121.2(3) yes
O6 . C7 C12 . 124.6(3) yes
N8 . C9 C10 . 120.9(4) yes
N8 . C9 H91 . 119.5 no
C10 . C9 H91 . 119.6 no
C9 . C10 C11 . 119.5(4) yes
C9 . C10 H101 . 120.2 no
C11 . C10 H101 . 120.3 no
C10 . C11 C12 . 119.6(4) yes
C10 . C11 H111 . 120.2 no
C12 . C11 H111 . 120.3 no
C7 . C12 C11 . 118.0(4) yes
C7 . C12 H121 . 121.0 no
C11 . C12 H121 . 120.9 no
N15 . C14 O13 . 116.9(3) yes
N15 . C14 C56 . 120.2(4) yes
O13 . C14 C56 . 122.8(4) yes
O17 . C18 C19 . 118.7(3) yes
O17 . C18 C29 . 122.1(3) yes
C19 . C18 C29 . 119.1(3) yes
C18 . C19 C20 . 123.7(3) yes
C18 . C19 C26 . 118.3(4) yes
C20 . C19 C26 . 117.6(3) yes
C19 . C20 C21 . 123.9(3) yes
C19 . C20 C25 . 117.7(4) yes
C21 . C20 C25 . 118.3(4) yes
C20 . C21 O4 . 121.1(3) yes
C20 . C21 C22 . 118.5(3) yes
O4 . C21 C22 . 120.4(3) yes
C21 . C22 C23 . 122.2(4) yes
C21 . C22 H221 . 118.9 no
C23 . C22 H221 . 118.9 no
C22 . C23 C24 . 120.2(4) yes
C22 . C23 H231 . 120.0 no
C24 . C23 H231 . 119.8 no
C23 . C24 C25 . 118.3(4) yes
C23 . C24 H241 . 120.9 no
C25 . C24 H241 . 120.8 no
C24 . C25 C20 . 122.5(4) yes
C24 . C25 H251 . 118.7 no
C20 . C25 H251 . 118.7 no
C19 . C26 C27 . 121.1(4) yes
C19 . C26 H261 . 119.5 no
C27 . C26 H261 . 119.3 no
C26 . C27 C28 . 119.7(4) yes
C26 . C27 H271 . 120.2 no
C28 . C27 H271 . 120.0 no
C27 . C28 C29 . 120.0(4) yes
C27 . C28 H281 . 120.0 no
C29 . C28 H281 . 120.0 no
C18 . C29 C28 . 121.5(4) yes
C18 . C29 H291 . 119.3 no
C28 . C29 H291 . 119.2 no
O30 . C31 C32 . 119.0(3) yes
O30 . C31 C36 . 121.3(3) yes
C32 . C31 C36 . 119.6(3) yes
C31 . C32 C33 . 120.3(4) yes
C31 . C32 H321 . 119.9 no
C33 . C32 H321 . 119.8 no
C32 . C33 C34 . 120.5(4) yes
C32 . C33 H331 . 119.8 no
C34 . C33 H331 . 119.7 no
C33 . C34 C35 . 119.7(4) yes
C33 . C34 H341 . 120.2 no
C35 . C34 H341 . 120.2 no
C34 . C35 C36 . 121.7(4) yes
C34 . C35 H351 . 119.2 no
C36 . C35 H351 . 119.1 no
C31 . C36 C35 . 118.1(4) yes
C31 . C36 C37 . 122.7(3) yes
C35 . C36 C37 . 119.2(3) yes
C36 . C37 C38 . 121.5(3) yes
C36 . C37 C42 . 119.9(4) yes
C38 . C37 C42 . 118.6(4) yes
C37 . C38 O2 . 121.9(3) yes
C37 . C38 C39 . 118.4(3) yes
O2 . C38 C39 . 119.6(3) yes
C38 . C39 C40 . 120.8(4) yes
C38 . C39 H391 . 119.6 no
C40 . C39 H391 . 119.6 no
C39 . C40 C41 . 119.9(4) yes
C39 . C40 H401 . 120.0 no
C41 . C40 H401 . 120.1 no
C40 . C41 C42 . 119.8(4) yes
C40 . C41 H411 . 120.1 no
C42 . C41 H411 . 120.1 no
C37 . C42 C41 . 122.5(4) yes
C37 . C42 H421 . 118.7 no
C41 . C42 H421 . 118.8 no
N15 . C53 C54 . 122.2(5) yes
N15 . C53 H531 . 118.9 no
C54 . C53 H531 . 118.9 no
C53 . C54 C55 . 116.8(4) yes
C53 . C54 H541 . 121.6 no
C55 . C54 H541 . 121.6 no
C54 . C55 C56 . 120.4(5) yes
C54 . C55 H551 . 119.7 no
C56 . C55 H551 . 119.9 no
C14 . C56 C55 . 120.3(5) yes
C14 . C56 H561 . 119.9 no
C55 . C56 H561 . 119.8 no
O57 . C58 H581 . 109.5 no
O57 . C58 H582 . 109.4 no
H581 . C58 H582 . 109.5 no
O57 . C58 H583 . 109.5 no
H581 . C58 H583 . 109.5 no
H582 . C58 H583 . 109.5 no
N59 . C60 C61 . 177.6(6) yes
C60 . C61 H611 . 109.5 no
C60 . C61 H612 . 109.4 no
H611 . C61 H612 . 109.5 no
C60 . C61 H613 . 109.5 no
H611 . C61 H613 . 109.5 no
H612 . C61 H613 . 109.5 no
N62 . C63 C64 . 178.1(6) yes
C63 . C64 H641 . 109.5 no
C63 . C64 H642 . 109.4 no
H641 . C64 H642 . 109.5 no
C63 . C64 H643 . 109.4 no
H641 . C64 H643 . 109.5 no
H642 . C64 H643 . 109.5 no
N65 . C1 C30 . 173.8(14) yes
C1 . C30 H301 . 109.5 no
C1 . C30 H302 . 109.3 no
H301 . C30 H302 . 109.5 no
C1 . C30 H303 . 109.6 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
C43 . C65 C59 . 120.043(3) yes
C43 . C65 C52 . 123.9(7) yes
C59 . C65 C52 . 116.1(7) yes
C65 . C43 C57 . 119.922 yes
C65 . C43 H431 . 119.9 no
C57 . C43 H431 . 120.2 no
C43 . C57 C76 . 120.035 yes
C43 . C57 H571 . 119.9 no
C76 . C57 H571 . 120.0 no
C57 . C76 C100 . 120.042(4) yes
C57 . C76 H761 . 120.0 no
C100 . C76 H761 . 119.9 no
C76 . C100 C59 . 119.923 yes
C76 . C100 H1001 . 120.1 no
C59 . C100 H1001 . 119.9 no
C65 . C59 C100 . 120.035(4) yes
C65 . C59 O3 . 128.393(3) yes
C100 . C59 O3 . 111.572 yes
C59 . O3 H30 . 127.7 no
Co4 . O68 C2 . 115.1(9) yes
O68 . C2 C62 . 125.2(10) yes
O68 . C2 C52 . 114.7(10) yes
C62 . C2 C52 . 120.013 yes
C2 . C62 C3 . 120.005 yes
C2 . C62 H621 . 120.0 no
C3 . C62 H621 . 120.0 no
C62 . C3 C74 . 119.981(3) yes
C62 . C3 H31 . 119.9 no
C74 . C3 H31 . 120.1 no
C3 . C74 C4 . 120.013(4) yes
C3 . C74 H741 . 119.8 no
C4 . C74 H741 . 120.2 no
C74 . C4 C52 . 120.005 yes
C74 . C4 H41 . 119.8 no
C52 . C4 H41 . 120.2 no
C65 . C52 C2 . 129.3(9) yes
C65 . C52 C4 . 110.6(9) yes
C2 . C52 C4 . 119.982(4) yes
Co4 . O43 C44 . 131.0(5) yes
O43 . C44 C45 . 120.6(5) yes
O43 . C44 C49 . 119.0(5) yes
C45 . C44 C49 . 120.174(3) yes
C44 . C45 C46 . 119.846(3) yes
C44 . C45 H451 . 120.0 no
C46 . C45 H451 . 120.1 no
C45 . C46 C47 . 119.980 yes
C45 . C46 H461 . 120.0 no
C47 . C46 H461 . 120.0 no
C46 . C47 C48 . 120.174 yes
C46 . C47 H471 . 119.9 no
C48 . C47 H471 . 120.0 no
C47 . C48 C49 . 119.845(3) yes
C47 . C48 H481 . 120.0 no
C49 . C48 H481 . 120.2 no
C44 . C49 C48 . 119.981 yes
C44 . C49 C66 . 125.3(5) yes
C48 . C49 C66 . 114.5(5) yes
C50 . O52 H520 . 119.7 no
O52 . C50 C51 . 123.755(3) yes
O52 . C50 C66 . 116.363(3) yes
C51 . C50 C66 . 119.666 yes
C50 . C51 C67 . 120.150 yes
C50 . C51 H511 . 119.6 no
C67 . C51 H511 . 120.3 no
C51 . C67 C68 . 120.183(3) yes
C51 . C67 H671 . 119.4 no
C68 . C67 H671 . 120.4 no
C67 . C68 C69 . 119.666(3) yes
C67 . C68 H681 . 119.8 no
C69 . C68 H681 . 120.5 no
C68 . C69 C66 . 120.151 yes
C68 . C69 H691 . 119.8 no
C66 . C69 H691 . 120.1 no
C50 . C66 C69 . 120.183(3) yes
C50 . C66 C49 . 122.2(4) yes
C69 . C66 C49 . 116.9(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O13 2_566 2.173(2) yes
Co1 O57 2_566 2.070(2) yes
Co1 O30 2_566 2.058(2) yes
Co1 O2 2_566 2.051(2) yes
Co1 O6 . 2.182(2) yes
Co1 O57 . 2.088(2) yes
Co3 O2 2_566 1.943(2) yes
Co3 N8 . 2.029(3) yes
Co3 N62 . 2.016(4) yes
Co3 O4 . 1.963(2) yes
Co3 O6 . 2.392(2) yes
Co2 N59 . 2.144(3) yes
Co2 O4 . 2.108(2) yes
Co2 O6 . 2.113(2) yes
Co2 O13 . 2.086(2) yes
Co2 O17 . 2.058(2) yes
Co2 O57 . 2.105(2) yes
Co4 N15 . 2.023(3) yes
Co4 O13 . 2.595(2) yes
Co4 O17 . 1.999(2) yes
Co4 O30 . 1.958(2) yes
Co4 O43 . 1.948(6) yes
N8 C7 . 1.342(5) yes
N8 C9 . 1.344(5) yes
N15 C14 . 1.343(5) yes
N15 C53 . 1.348(6) yes
N59 C60 . 1.118(5) yes
N62 C63 . 1.161(6) yes
O2 C38 . 1.339(4) yes
O4 C21 . 1.338(4) yes
O6 C7 . 1.316(4) yes
O13 C14 . 1.305(5) yes
O17 C18 . 1.360(4) yes
O30 C31 . 1.352(4) yes
O57 C58 . 1.453(4) yes
C7 C12 . 1.403(5) yes
C9 C10 . 1.360(7) yes
C9 H91 . 0.950 no
C10 C11 . 1.407(7) yes
C10 H101 . 0.950 no
C11 C12 . 1.374(6) yes
C11 H111 . 0.950 no
C12 H121 . 0.950 no
C14 C56 . 1.404(6) yes
C18 C19 . 1.426(5) yes
C18 C29 . 1.395(6) yes
C19 C20 . 1.493(5) yes
C19 C26 . 1.392(6) yes
C20 C21 . 1.413(5) yes
C20 C25 . 1.379(6) yes
C21 C22 . 1.401(5) yes
C22 C23 . 1.357(6) yes
C22 H221 . 0.950 no
C23 C24 . 1.391(7) yes
C23 H231 . 0.950 no
C24 C25 . 1.397(7) yes
C24 H241 . 0.950 no
C25 H251 . 0.950 no
C26 C27 . 1.410(7) yes
C26 H261 . 0.950 no
C27 C28 . 1.375(7) yes
C27 H271 . 0.950 no
C28 C29 . 1.381(6) yes
C28 H281 . 0.950 no
C29 H291 . 0.950 no
C31 C32 . 1.396(5) yes
C31 C36 . 1.414(5) yes
C32 C33 . 1.398(5) yes
C32 H321 . 0.950 no
C33 C34 . 1.364(6) yes
C33 H331 . 0.950 no
C34 C35 . 1.391(6) yes
C34 H341 . 0.950 no
C35 C36 . 1.399(5) yes
C35 H351 . 0.950 no
C36 C37 . 1.491(6) yes
C37 C38 . 1.410(5) yes
C37 C42 . 1.383(6) yes
C38 C39 . 1.417(5) yes
C39 C40 . 1.371(6) yes
C39 H391 . 0.950 no
C40 C41 . 1.388(7) yes
C40 H401 . 0.950 no
C41 C42 . 1.355(7) yes
C41 H411 . 0.950 no
C42 H421 . 0.950 no
C53 C54 . 1.408(7) yes
C53 H531 . 0.950 no
C54 C55 . 1.402(8) yes
C54 H541 . 0.950 no
C55 C56 . 1.350(7) yes
C55 H551 . 0.950 no
C56 H561 . 0.950 no
C58 H581 . 0.950 no
C58 H582 . 0.950 no
C58 H583 . 0.950 no
C60 C61 . 1.458(7) yes
C61 H611 . 0.950 no
C61 H612 . 0.950 no
C61 H613 . 0.950 no
C63 C64 . 1.436(7) yes
C64 H641 . 0.950 no
C64 H642 . 0.950 no
C64 H643 . 0.950 no
N65 C1 . 1.110(14) yes
C1 C30 . 1.451(16) yes
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C65 C43 . 1.39713(7) yes
C65 C59 . 1.399 yes
C65 C52 . 1.477(12) yes
C43 C57 . 1.39701(6) yes
C43 H431 . 0.950 no
C57 C76 . 1.399 yes
C57 H571 . 0.948 no
C76 C100 . 1.39712(7) yes
C76 H761 . 0.949 no
C100 C59 . 1.39701(6) yes
C100 H1001 . 0.950 no
C59 O3 . 1.46074(8) yes
O3 H30 . 0.863 no
O68 C2 . 1.536(15) yes
C2 C62 . 1.392 yes
C2 C52 . 1.39210(6) yes
C62 C3 . 1.39199(7) yes
C62 H621 . 0.950 no
C3 C74 . 1.39210(6) yes
C3 H31 . 0.952 no
C74 C4 . 1.392 yes
C74 H741 . 0.952 no
C4 C52 . 1.39198(7) yes
C4 H41 . 0.950 no
O43 C44 . 1.335(8) yes
C44 C45 . 1.394 yes
C44 C49 . 1.396 yes
C45 C46 . 1.39103(5) yes
C45 H451 . 0.949 no
C46 C47 . 1.396 yes
C46 H461 . 0.950 no
C47 C48 . 1.394 yes
C47 H471 . 0.951 no
C48 C49 . 1.39103(5) yes
C48 H481 . 0.951 no
C49 C66 . 1.426(7) yes
O52 C50 . 1.408 yes
O52 H520 . 0.857 no
C50 C51 . 1.56341(6) yes
C50 C66 . 1.56393(6) yes
C51 C67 . 1.57154(6) yes
C51 H511 . 0.953 no
C67 C68 . 1.56392(6) yes
C67 H671 . 0.950 no
C68 C69 . 1.56340(6) yes
C68 H681 . 0.947 no
C69 C66 . 1.57154(6) yes
C69 H691 . 0.947 no
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-2 10 9 x
2 0 4 x
-3 5 2 x
3 1 4 x
1 4 3 x
0 5 1 x
0 4 0 x
#END Loops that were not found in dictionaries
