#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:41:09 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179671 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/24/4512477.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_4512477
loop_
_publ_author_name
'Moushi, Eleni E.'
'Kourtellaris, Andreas'
'Spanopoulos, Ioannis'
'Manos, Manolis J.'
'Papaefstathiou, Giannis S.'
'Trikalitis, Pantelis N.'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 A Microporous Co2+Metal Organic Framework with Single-Crystal to
 Single-Crystal Transformation Properties and High CO2Uptake
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              185
_journal_paper_doi               10.1021/cg501141m
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C108 H72 Co9 N18 O42, 2(C6 H6)'
_chemical_formula_sum            'C120 H84 Co9 N18 O42'
_chemical_formula_weight         2980.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.280(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   31.1125(17)
_cell_length_b                   25.3261(17)
_cell_length_c                   12.9022(10)
_cell_measurement_reflns_used    4854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.1121
_cell_measurement_theta_min      3.4848
_cell_volume                     9338.7(12)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17729
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    6.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             3018
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      3.542
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                6046
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501141m_si_003.cif
_cod_data_source_block           Co9MOF-benzene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512475--4512477.cif.
;
_cod_original_cell_volume        9338.7(11)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4512477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.77392(10) 0.5000 -0.0730(3) 0.0263(7) Uani 1 2 d S . .
Co2 Co 0.79149(10) 0.5000 -0.3288(3) 0.0292(8) Uani 1 2 d S . .
Co3 Co 0.56323(7) 0.74591(8) -0.43563(17) 0.0251(6) Uani 1 1 d . . .
Co4 Co 0.5000 0.5000 0.0000 0.0242(9) Uani 1 4 d S . .
O1 O 0.5725(4) 0.5000 0.0534(11) 0.028(3) Uani 1 2 d S . .
O2 O 0.6263(5) 0.5000 0.2289(12) 0.043(4) Uani 1 2 d S . .
O3 O 0.5905(4) 0.7897(4) -0.5329(9) 0.035(2) Uani 1 1 d . . .
O4A O 0.5295(8) 0.8342(10) -0.643(2) 0.047(6) Uani 0.60 1 d PU . .
O4B O 0.5311(16) 0.8542(17) -0.599(4) 0.059(12) Uani 0.40 1 d PU . .
O5 O 0.7370(4) 0.5587(6) -0.1773(10) 0.058(4) Uani 1 1 d . . .
O6 O 0.7436(3) 0.5596(4) -0.3427(9) 0.037(2) Uani 1 1 d . . .
O7 O 0.8121(4) 0.5567(5) 0.0425(9) 0.044(3) Uani 1 1 d . . .
O8 O 0.8626(4) 0.5797(5) -0.0351(10) 0.047(3) Uani 1 1 d . . .
O9 O 0.5393(3) 0.7044(4) -0.3309(8) 0.030(2) Uani 1 1 d . . .
O10 O 0.4632(3) 0.6902(4) -0.4349(8) 0.029(2) Uani 1 1 d U . .
O11 O 0.8240(4) 0.5000 -0.1543(11) 0.028(3) Uani 1 2 d S . .
O12 O 0.5000 0.7907(5) -0.5000 0.029(3) Uani 1 2 d S . .
O13 O 0.7631(8) 0.5000 -0.5081(14) 0.063(5) Uani 1 2 d SU . .
N1 N 0.7215(5) 0.5000 -0.0057(14) 0.032(4) Uani 1 2 d S . .
N3 N 0.6254(4) 0.6995(5) -0.3755(10) 0.031(3) Uani 1 1 d . . .
N4 N 0.9057(4) 0.6991(5) 0.2996(9) 0.028(2) Uani 1 1 d . . .
N5 N 0.4986(4) 0.5624(5) -0.1179(10) 0.030(2) Uani 1 1 d . . .
C1 C 0.7310(8) 0.5000 0.102(2) 0.053(7) Uani 1 2 d S . .
H1 H 0.7624 0.5000 0.1505 0.064 Uiso 1 2 calc SR . .
C2 C 0.6989(9) 0.5000 0.150(2) 0.061(8) Uani 1 2 d S . .
H2 H 0.7084 0.5000 0.2277 0.073 Uiso 1 2 calc SR . .
C3 C 0.6513(7) 0.5000 0.0781(17) 0.033(4) Uani 1 2 d S . .
C4 C 0.6403(7) 0.5000 -0.0357(19) 0.041(5) Uani 1 2 d S . .
H4 H 0.6092 0.5000 -0.0865 0.049 Uiso 1 2 calc SR . .
C5 C 0.6765(8) 0.5000 -0.0749(19) 0.041(5) Uani 1 2 d S . .
H5 H 0.6687 0.5000 -0.1523 0.049 Uiso 1 2 calc SR . .
C6 C 0.6141(7) 0.5000 0.1263(17) 0.031(4) Uani 1 2 d S . .
N2 N 0.8375(4) 0.5628(6) -0.3359(13) 0.053(4) Uani 1 1 d D . .
C7A C 0.8197(8) 0.6052(9) -0.403(2) 0.050(6) Uani 0.70 1 d PD A 1
H7A H 0.7875 0.6107 -0.4318 0.061 Uiso 0.70 1 calc PR A 1
C7B C 0.8423(16) 0.6089(14) -0.301(4) 0.050(6) Uani 0.30 1 d PD A 2
H7B H 0.8256 0.6191 -0.2578 0.061 Uiso 0.30 1 calc PR A 2
C11A C 0.8831(6) 0.5672(8) -0.2680(18) 0.049(5) Uani 0.85 1 d PD A 3
H11A H 0.8950 0.5452 -0.2053 0.058 Uiso 0.85 1 calc PR A 3
C11B C 0.863(3) 0.548(3) -0.397(7) 0.049(5) Uani 0.15 1 d PD A 4
H11B H 0.8599 0.5142 -0.4265 0.058 Uiso 0.15 1 calc PR A 4
C9 C 0.8962(6) 0.6375(8) -0.3753(14) 0.054(5) Uani 1 1 d D . .
C8A C 0.8474(7) 0.6409(9) -0.4295(18) 0.045(5) Uani 0.70 1 d PD A 1
H8A H 0.8337 0.6670 -0.4831 0.054 Uiso 0.70 1 calc PR A 1
C8B C 0.8701(12) 0.6455(19) -0.320(3) 0.045(5) Uani 0.30 1 d PD A 2
H8B H 0.8704 0.6792 -0.2910 0.054 Uiso 0.30 1 calc PR A 2
C10A C 0.9136(7) 0.6028(9) -0.2860(18) 0.052(5) Uani 0.80 1 d PD A 3
H10A H 0.9452 0.6031 -0.2386 0.062 Uiso 0.80 1 calc PR A 3
C10B C 0.893(3) 0.5848(17) -0.416(6) 0.052(5) Uani 0.20 1 d PD A 4
H10B H 0.9114 0.5745 -0.4553 0.062 Uiso 0.20 1 calc PR A 4
C12 C 0.5724(6) 0.8275(8) -0.5939(15) 0.051(4) Uani 1 1 d . . .
C13 C 0.6441(5) 0.6815(6) -0.4464(12) 0.032(3) Uani 1 1 d . . .
H13 H 0.6334 0.6953 -0.5191 0.039 Uiso 1 1 calc R . .
C14 C 0.6786(5) 0.6432(6) -0.4158(12) 0.035(3) Uani 1 1 d . . .
H14 H 0.6915 0.6323 -0.4662 0.042 Uiso 1 1 calc R . .
C15 C 0.6937(5) 0.6213(6) -0.3088(12) 0.033(3) Uani 1 1 d . . .
C16 C 0.6757(5) 0.6410(7) -0.2353(13) 0.041(4) Uani 1 1 d . . .
H16 H 0.6862 0.6284 -0.1617 0.049 Uiso 1 1 calc R . .
C17 C 0.6416(5) 0.6801(6) -0.2719(12) 0.036(3) Uani 1 1 d . . .
H17 H 0.6296 0.6931 -0.2213 0.044 Uiso 1 1 calc R . .
C18 C 0.7285(5) 0.5758(6) -0.2733(13) 0.035(3) Uani 1 1 d . . .
C19 C 0.8657(5) 0.6738(7) 0.2867(13) 0.040(4) Uani 1 1 d . . .
H19 H 0.8514 0.6820 0.3357 0.048 Uiso 1 1 calc R . .
C20 C 0.8452(5) 0.6364(7) 0.2042(14) 0.040(4) Uani 1 1 d . . .
H20 H 0.8182 0.6189 0.1995 0.049 Uiso 1 1 calc R . .
C21 C 0.8657(5) 0.6252(6) 0.1277(14) 0.038(3) Uani 1 1 d . . .
C22 C 0.9057(6) 0.6522(7) 0.1400(14) 0.042(4) Uani 1 1 d . . .
H22 H 0.9202 0.6460 0.0904 0.050 Uiso 1 1 calc R . .
C23 C 0.9244(5) 0.6886(6) 0.2254(13) 0.038(3) Uani 1 1 d . . .
H23 H 0.9514 0.7066 0.2316 0.045 Uiso 1 1 calc R . .
C24 C 0.8445(5) 0.5846(7) 0.0366(14) 0.040(4) Uani 1 1 d . . .
C25 C 0.4617(5) 0.5711(6) -0.2142(12) 0.032(3) Uani 1 1 d . . .
H25 H 0.4352 0.5503 -0.2304 0.038 Uiso 1 1 calc R . .
C26 C 0.4608(5) 0.6095(6) -0.2905(13) 0.035(3) Uani 1 1 d . . .
H26 H 0.4341 0.6143 -0.3561 0.043 Uiso 1 1 calc R . .
C27 C 0.5001(5) 0.6412(6) -0.2690(12) 0.030(3) Uani 1 1 d . . .
C28 C 0.5381(5) 0.6330(6) -0.1689(13) 0.037(3) Uani 1 1 d . . .
H28 H 0.5649 0.6536 -0.1508 0.045 Uiso 1 1 calc R . .
C29 C 0.5362(5) 0.5939(6) -0.0951(13) 0.035(3) Uani 1 1 d . . .
H29 H 0.5619 0.5894 -0.0272 0.042 Uiso 1 1 calc R . .
C30 C 0.5000(5) 0.6821(6) -0.3540(11) 0.029(3) Uani 1 1 d U . .
C31 C 0.5532(9) 0.5269(9) -0.365(2) 0.080(6) Uani 1 1 d DU . .
H31 H 0.5360 0.5448 -0.3313 0.096 Uiso 1 1 calc R . .
C33 C 0.6042(8) 0.5244(10) -0.4573(19) 0.081(6) Uani 1 1 d DU . .
H33 H 0.6225 0.5418 -0.4886 0.097 Uiso 1 1 calc R . .
C32 C 0.5779(9) 0.5550(10) -0.412(2) 0.087(7) Uani 1 1 d DU . .
H32 H 0.5774 0.5917 -0.4152 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 O5 94.2(9) 6_565 .
O5 Co1 O7 89.1(6) 6_565 6_565
O5 Co1 O7 176.1(5) . 6_565
O5 Co1 O7 176.1(5) 6_565 .
O5 Co1 O7 89.1(6) . .
O7 Co1 O7 87.6(7) 6_565 .
O5 Co1 N1 86.9(4) 6_565 .
O5 Co1 N1 86.9(4) . .
O7 Co1 N1 91.2(4) 6_565 .
O7 Co1 N1 91.2(4) . .
O5 Co1 O11 90.4(4) 6_565 .
O5 Co1 O11 90.4(4) . .
O7 Co1 O11 91.7(4) 6_565 .
O7 Co1 O11 91.7(4) . .
N1 Co1 O11 176.0(6) . .
O11 Co2 O6 96.9(4) . .
O11 Co2 O6 96.9(4) . 6_565
O6 Co2 O6 93.1(6) . 6_565
O11 Co2 O13 175.8(7) . .
O6 Co2 O13 86.0(5) . .
O6 Co2 O13 86.0(5) 6_565 .
O11 Co2 N2 89.9(5) . .
O6 Co2 N2 85.8(5) . .
O6 Co2 N2 173.2(5) 6_565 .
O13 Co2 N2 87.2(6) . .
O11 Co2 N2 89.9(5) . 6_565
O6 Co2 N2 173.2(5) . 6_565
O6 Co2 N2 85.8(5) 6_565 6_565
O13 Co2 N2 87.2(6) . 6_565
N2 Co2 N2 94.5(9) . 6_565
O9 Co3 O3 176.7(4) . .
O9 Co3 O10 92.8(4) . 2_654
O3 Co3 O10 90.2(4) . 2_654
O9 Co3 N3 89.5(4) . .
O3 Co3 N3 89.2(4) . .
O10 Co3 N3 86.1(4) 2_654 .
O9 Co3 O12 90.6(3) . .
O3 Co3 O12 90.9(4) . .
O10 Co3 O12 92.1(3) 2_654 .
N3 Co3 O12 178.2(4) . .
O9 Co3 N4 87.6(4) . 7_665
O3 Co3 N4 89.4(4) . 7_665
O10 Co3 N4 176.6(4) 2_654 7_665
N3 Co3 N4 90.5(4) . 7_665
O12 Co3 N4 91.3(4) . 7_665
O1 Co4 O1 179.999(2) . 5_665
O1 Co4 N5 87.2(4) . .
O1 Co4 N5 92.8(4) 5_665 .
O1 Co4 N5 87.2(4) . 6_565
O1 Co4 N5 92.8(4) 5_665 6_565
N5 Co4 N5 92.7(6) . 6_565
O1 Co4 N5 92.8(4) . 2_655
O1 Co4 N5 87.2(4) 5_665 2_655
N5 Co4 N5 87.3(6) . 2_655
N5 Co4 N5 179.997(2) 6_565 2_655
O1 Co4 N5 92.8(4) . 5_665
O1 Co4 N5 87.2(4) 5_665 5_665
N5 Co4 N5 180.0(6) . 5_665
N5 Co4 N5 87.3(6) 6_565 5_665
N5 Co4 N5 92.7(6) 2_655 5_665
C6 O1 Co4 154.6(13) . .
C12 O3 Co3 127.4(11) . .
O4B O4A C12 88(5) . .
O4A O4B C12 60(5) . .
C18 O5 Co1 139.5(11) . .
C18 O6 Co2 130.1(10) . .
C24 O7 Co1 126.3(10) . .
C30 O9 Co3 129.3(9) . .
C30 O10 Co3 137.2(9) . 2_654
Co2 O11 Co1 112.6(6) . .
Co3 O12 Co3 115.8(6) . 2_654
C1 N1 C5 116.9(18) . .
C1 N1 Co1 123.2(14) . .
C5 N1 Co1 119.9(14) . .
C17 N3 C13 117.9(12) . .
C17 N3 Co3 120.0(9) . .
C13 N3 Co3 121.0(10) . .
C23 N4 C19 117.4(12) . .
C23 N4 Co3 122.3(10) . 7_665
C19 N4 Co3 120.3(10) . 7_665
C25 N5 C29 117.2(12) . .
C25 N5 Co4 122.7(10) . .
C29 N5 Co4 120.0(10) . .
N1 C1 C2 126(2) . .
N1 C1 H1 117.1 . .
C2 C1 H1 117.1 . .
C1 C2 C3 118(2) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
C4 C3 C2 117(2) . .
C4 C3 C6 122.2(18) . .
C2 C3 C6 120.6(19) . .
C3 C4 C5 119(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 123(2) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
O2 C6 O1 126.3(19) . .
O2 C6 C3 119.0(17) . .
O1 C6 C3 114.7(17) . .
C7B N2 C11A 75(3) . .
C7B N2 C7A 56(3) . .
C11A N2 C7A 114.2(17) . .
C7B N2 C11B 117(4) . .
C11A N2 C11B 73(4) . .
C7A N2 C11B 92(4) . .
C7B N2 Co2 131(2) . .
C11A N2 Co2 125.3(12) . .
C7A N2 Co2 120.0(12) . .
C11B N2 Co2 112(3) . .
N2 C7A C8A 123(2) . .
N2 C7A H7A 118.7 . .
C8A C7A H7A 118.7 . .
N2 C7B C8B 125(5) . .
N2 C7B H7B 117.7 . .
C8B C7B H7B 117.7 . .
N2 C11A C10A 123.9(18) . .
N2 C11A H11A 118.0 . .
C10A C11A H11A 118.0 . .
N2 C11B C10B 120(7) . .
N2 C11B H11B 120.0 . .
C10B C11B H11B 120.0 . .
C8B C9 C10A 76(2) . .
C8B C9 C8A 58(2) . .
C10A C9 C8A 116.7(17) . .
C8B C9 C10B 113(4) . .
C10A C9 C10B 70(3) . .
C8A C9 C10B 89(3) . .
C8B C9 C12 133(3) . 7_664
C10A C9 C12 121.3(16) . 7_664
C8A C9 C12 121.8(16) . 7_664
C10B C9 C12 114(3) . 7_664
C7A C8A C9 120(2) . .
C7A C8A H8A 120.2 . .
C9 C8A H8A 120.2 . .
C9 C8B C7B 125(5) . .
C9 C8B H8B 117.3 . .
C7B C8B H8B 117.3 . .
C9 C10A C11A 118.8(19) . .
C9 C10A H10A 120.6 . .
C11A C10A H10A 120.6 . .
C11B C10B C9 120(6) . .
C11B C10B H10B 120.1 . .
C9 C10B H10B 120.1 . .
O3 C12 O4A 124.4(19) . .
O3 C12 O4B 125(2) . .
O4A C12 O4B 31.6(18) . .
O3 C12 C9 117.0(15) . 7_664
O4A C12 C9 117.8(18) . 7_664
O4B C12 C9 112(2) . 7_664
N3 C13 C14 122.6(14) . .
N3 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C15 119.0(14) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 118.1(14) . .
C16 C15 C18 120.3(14) . .
C14 C15 C18 121.6(13) . .
C15 C16 C17 119.4(14) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
N3 C17 C16 122.8(14) . .
N3 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
O6 C18 O5 128.1(14) . .
O6 C18 C15 117.5(13) . .
O5 C18 C15 114.3(13) . .
N4 C19 C20 123.0(14) . .
N4 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C19 C20 C21 118.9(14) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C22 C21 C20 117.5(14) . .
C22 C21 C24 121.9(14) . .
C20 C21 C24 120.6(14) . .
C21 C22 C23 120.2(14) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
N4 C23 C22 122.9(14) . .
N4 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
O7 C24 O8 125.9(15) . .
O7 C24 C21 116.9(14) . .
O8 C24 C21 117.1(13) . .
N5 C25 C26 123.3(13) . .
N5 C25 H25 118.3 . .
C26 C25 H25 118.3 . .
C25 C26 C27 119.7(14) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 117.3(13) . .
C28 C27 C30 122.6(13) . .
C26 C27 C30 120.1(13) . .
C27 C28 C29 119.7(13) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
N5 C29 C28 122.7(13) . .
N5 C29 H29 118.7 . .
C28 C29 H29 118.7 . .
O10 C30 O9 128.0(13) . .
O10 C30 C27 117.8(12) . .
O9 C30 C27 114.2(12) . .
C32 C31 C31 121.6(15) . 6_565
C32 C31 H31 119.2 . .
C31 C31 H31 119.2 6_565 .
C33 C33 C32 123.4(15) 6_565 .
C33 C33 H33 118.3 6_565 .
C32 C33 H33 118.3 . .
C31 C32 C33 115(2) . .
C31 C32 H32 122.5 . .
C33 C32 H32 122.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.029(11) 6_565
Co1 O5 2.029(11) .
Co1 O7 2.073(10) 6_565
Co1 O7 2.073(10) .
Co1 N1 2.130(16) .
Co1 O11 2.195(13) .
Co2 O11 2.072(13) .
Co2 O6 2.079(10) .
Co2 O6 2.079(10) 6_565
Co2 O13 2.126(17) .
Co2 N2 2.165(14) .
Co2 N2 2.165(14) 6_565
Co3 O9 2.070(9) .
Co3 O3 2.089(10) .
Co3 O10 2.092(9) 2_654
Co3 N3 2.131(11) .
Co3 O12 2.134(7) .
Co3 N4 2.147(11) 7_665
Co4 O1 2.081(12) .
Co4 O1 2.081(12) 5_665
Co4 N5 2.182(11) .
Co4 N5 2.182(11) 6_565
Co4 N5 2.182(11) 2_655
Co4 N5 2.182(11) 5_665
O1 C6 1.26(2) .
O2 C6 1.22(2) .
O3 C12 1.23(2) .
O4A O4B 0.75(4) .
O4A C12 1.24(3) .
O4B C12 1.43(5) .
O5 C18 1.239(19) .
O6 C18 1.234(19) .
O7 C24 1.259(18) .
O8 C24 1.263(19) .
O9 C30 1.268(16) .
O10 C30 1.224(17) .
O10 Co3 2.092(9) 2_654
O12 Co3 2.134(7) 2_654
N1 C1 1.30(3) .
N1 C5 1.33(3) .
N3 C17 1.324(18) .
N3 C13 1.342(18) .
N4 C23 1.330(18) .
N4 C19 1.349(18) .
N4 Co3 2.147(11) 7_665
N5 C25 1.336(18) .
N5 C29 1.349(19) .
C1 C2 1.36(3) .
C1 H1 0.9300 .
C2 C3 1.40(3) .
C2 H2 0.9300 .
C3 C4 1.37(3) .
C3 C6 1.52(3) .
C4 C5 1.40(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
N2 C7B 1.24(3) .
N2 C11A 1.35(2) .
N2 C7A 1.35(2) .
N2 C11B 1.37(3) .
C7A C8A 1.38(2) .
C7A H7A 0.9300 .
C7B C8B 1.36(3) .
C7B H7B 0.9300 .
C11A C10A 1.39(2) .
C11A H11A 0.9300 .
C11B C10B 1.42(3) .
C11B H11B 0.9300 .
C9 C8B 1.29(3) .
C9 C10A 1.38(2) .
C9 C8A 1.40(2) .
C9 C10B 1.42(3) .
C9 C12 1.49(2) 7_664
C8A H8A 0.9300 .
C8B H8B 0.9300 .
C10A H10A 0.9300 .
C10B H10B 0.9300 .
C12 C9 1.49(2) 7_664
C13 C14 1.38(2) .
C13 H13 0.9300 .
C14 C15 1.39(2) .
C14 H14 0.9300 .
C15 C16 1.37(2) .
C15 C18 1.52(2) .
C16 C17 1.39(2) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C19 C20 1.38(2) .
C19 H19 0.9300 .
C20 C21 1.40(2) .
C20 H20 0.9300 .
C21 C22 1.37(2) .
C21 C24 1.50(2) .
C22 C23 1.38(2) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.38(2) .
C25 H25 0.9300 .
C26 C27 1.40(2) .
C26 H26 0.9300 .
C27 C28 1.38(2) .
C27 C30 1.508(19) .
C28 C29 1.39(2) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C31 C32 1.36(3) .
C31 C31 1.36(5) 6_565
C31 H31 0.9300 .
C33 C33 1.24(5) 6_565
C33 C32 1.41(3) .
C33 H33 0.9300 .
C32 H32 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 0.279 -0.026 3933 123 ' '
