#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:07:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180491 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/60/7216006.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_7216006
loop_
_publ_author_name
'Zhang, Chuanlei'
'Hao, Han'
'Shi, Zhenzhen'
'Zheng, Hegen'
_publ_section_title
;
 Four new metal--organic frameworks based on a rigid linear ligand:
 synthesis, optical properties and structural investigation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00224e
_journal_year                    2014
_chemical_formula_sum            'C40 H38 Co N4 O10'
_chemical_formula_weight         793.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 128.963(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.625(2)
_cell_length_b                   14.9276(13)
_cell_length_c                   30.645(2)
_cell_measurement_reflns_used    5087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      0.986
_cell_volume                     8047.6(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54676
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' '
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         18268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0644
_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)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                8584
_reflns_number_total             18268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00224e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8047.6(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co2 Co 0.06757(2) 0.74605(3) 0.652850(19) 0.03435(14) Uani 1 1 d .
O5 O 0.03367(13) 0.61155(16) 0.64555(11) 0.0543(8) Uani 1 1 d .
H5B H 0.0452 0.5946 0.6765 0.081 Uiso 1 1 d R
H5A H -0.0141 0.6076 0.6198 0.081 Uiso 1 1 d R
O6 O 0.11132(14) 0.7426(2) 0.73663(11) 0.0388(6) Uani 1 1 d .
O7 O 0.10944(15) 0.87774(16) 0.66676(12) 0.0548(7) Uani 1 1 d .
H7A H 0.1328 0.8950 0.7046 0.082 Uiso 1 1 d R
H7B H 0.0681 0.9177 0.6412 0.082 Uiso 1 1 d R
O8 O 0.02698(14) 0.74644(17) 0.56842(10) 0.0526(7) Uani 1 1 d .
H8B H 0.0114 0.7988 0.5549 0.079 Uiso 1 1 d R
H8A H -0.0095 0.7094 0.5491 0.079 Uiso 1 1 d R
N1 N 0.17190(15) 0.69305(19) 0.67737(13) 0.0382(7) Uani 1 1 d .
N2 N 0.29205(15) 0.65560(19) 0.72962(12) 0.0365(7) Uani 1 1 d .
N3 N -0.04284(16) 0.7850(2) 0.62240(14) 0.0507(9) Uani 1 1 d .
N8 N 0.83444(16) 0.6860(2) 1.06561(13) 0.0462(8) Uani 1 1 d .
C1 C 0.52520(18) 0.6512(2) 0.86902(16) 0.0351(9) Uani 1 1 d .
C2 C 0.37150(18) 0.6540(2) 0.77683(15) 0.0348(8) Uani 1 1 d .
C3 C 0.60725(18) 0.6541(2) 0.91901(15) 0.0335(8) Uani 1 1 d .
C4 C 0.39406(19) 0.6644(2) 0.82985(16) 0.0392(9) Uani 1 1 d .
H4 H 0.3580 0.6722 0.8349 0.047 Uiso 1 1 calc R
C5 C 0.70636(19) 0.6291(2) 1.01755(16) 0.0393(9) Uani 1 1 d .
H5 H 0.7220 0.6058 1.0515 0.047 Uiso 1 1 calc R
C6 C 0.47010(18) 0.6631(2) 0.87549(15) 0.0365(9) Uani 1 1 d .
H6 H 0.4850 0.6704 0.9113 0.044 Uiso 1 1 calc R
C7 C 0.63260(18) 0.6219(2) 0.97069(15) 0.0352(9) Uani 1 1 d .
H7 H 0.5980 0.5944 0.9733 0.042 Uiso 1 1 calc R
C9 C 0.5012(2) 0.6388(3) 0.81545(18) 0.0558(12) Uani 1 1 d .
H9 H 0.5369 0.6294 0.8101 0.067 Uiso 1 1 calc R
C10 C 0.4249(2) 0.6401(3) 0.76967(17) 0.0545(12) Uani 1 1 d .
H10 H 0.4096 0.6315 0.7338 0.065 Uiso 1 1 calc R
C11 C 0.75829(19) 0.6716(2) 1.01460(16) 0.0391(9) Uani 1 1 d .
C12 C 0.7355(2) 0.7018(3) 0.96397(17) 0.0489(11) Uani 1 1 d .
H12 H 0.7706 0.7285 0.9616 0.059 Uiso 1 1 calc R
C13 C 0.66169(19) 0.6928(2) 0.91687(17) 0.0439(10) Uani 1 1 d .
H13 H 0.6472 0.7129 0.8826 0.053 Uiso 1 1 calc R
C14 C 0.24059(18) 0.7111(2) 0.72309(15) 0.0347(8) Uani 1 1 d .
H14 H 0.2522 0.7568 0.7480 0.042 Uiso 1 1 calc R
C15 C 0.2534(2) 0.5987(3) 0.68480(17) 0.0535(11) Uani 1 1 d .
H15 H 0.2739 0.5523 0.6778 0.064 Uiso 1 1 calc R
C16 C 0.1799(2) 0.6227(3) 0.65276(17) 0.0520(11) Uani 1 1 d .
H16 H 0.1405 0.5957 0.6191 0.062 Uiso 1 1 calc R
C75 C -0.10130(19) 0.8073(2) 0.57175(17) 0.0438(10) Uani 1 1 d .
H75 H -0.0991 0.8174 0.5429 0.053 Uiso 1 1 calc R
C76 C 0.8524(3) 0.7109(4) 1.1156(2) 0.097(2) Uani 1 1 d .
H76 H 0.8198 0.7151 1.1243 0.116 Uiso 1 1 calc R
C80 C -0.0719(2) 0.7717(4) 0.6497(2) 0.098(2) Uani 1 1 d .
H80 H -0.0435 0.7532 0.6868 0.118 Uiso 1 1 calc R
Co1 Co 0.08429(2) 0.25145(3) 0.661912(19) 0.03221(13) Uani 1 1 d .
O14 O 0.03863(13) 0.12168(15) 0.64804(10) 0.0433(6) Uani 1 1 d .
H14B H 0.0449 0.1047 0.6772 0.065 Uiso 1 1 d R
H14A H -0.0086 0.1227 0.6202 0.065 Uiso 1 1 d R
O15 O 0.10818(12) 0.25011(14) 0.74046(9) 0.0352(5) Uani 1 1 d .
H15B H 0.0914 0.1943 0.7449 0.053 Uiso 1 1 d R
H15A H 0.0819 0.2987 0.7421 0.053 Uiso 1 1 d R
O16 O 0.13555(12) 0.37944(15) 0.67742(10) 0.0422(6) Uani 1 1 d .
H16A H 0.1573 0.3987 0.7147 0.063 Uiso 1 1 d R
H16B H 0.0976 0.4217 0.6507 0.063 Uiso 1 1 d R
O17 O 0.05062(13) 0.25244(17) 0.57968(10) 0.0499(7) Uani 1 1 d .
H17A H 0.0241 0.1979 0.5608 0.075 Uiso 1 1 d R
H17B H 0.0949 0.2568 0.5821 0.075 Uiso 1 1 d R
N4 N -0.01922(15) 0.31476(19) 0.62919(13) 0.0400(8) Uani 1 1 d .
N5 N 0.18808(15) 0.19062(19) 0.69253(13) 0.0418(8) Uani 1 1 d .
N6 N 0.30927(15) 0.15668(19) 0.74429(13) 0.0391(7) Uani 1 1 d .
N7 N 0.85857(15) 0.15052(19) 1.07260(13) 0.0405(8) Uani 1 1 d .
C17 C 0.1974(2) 0.1199(3) 0.66831(18) 0.0615(13) Uani 1 1 d .
H17 H 0.1583 0.0916 0.6351 0.074 Uiso 1 1 calc R
C18 C 0.25611(18) 0.2109(2) 0.73729(15) 0.0375(9) Uani 1 1 d .
H18 H 0.2669 0.2573 0.7616 0.045 Uiso 1 1 calc R
C19 C 0.4418(2) 0.1538(3) 0.78297(17) 0.0628(13) Uani 1 1 d .
H19 H 0.4265 0.1519 0.7468 0.075 Uiso 1 1 calc R
C20 C 0.38926(18) 0.1577(2) 0.79108(16) 0.0373(9) Uani 1 1 d .
C21 C 0.41248(18) 0.1613(2) 0.84462(15) 0.0377(9) Uani 1 1 d .
H21 H 0.3765 0.1647 0.8501 0.045 Uiso 1 1 calc R
C22 C 0.48861(18) 0.1599(2) 0.89020(15) 0.0376(9) Uani 1 1 d .
H22 H 0.5036 0.1611 0.9263 0.045 Uiso 1 1 calc R
C23 C 0.54364(18) 0.1567(2) 0.88295(16) 0.0345(8) Uani 1 1 d .
C24 C 0.5182(2) 0.1527(3) 0.82894(17) 0.0621(13) Uani 1 1 d .
H24 H 0.5536 0.1491 0.8230 0.075 Uiso 1 1 calc R
C25 C 0.62591(18) 0.1560(2) 0.93232(16) 0.0345(8) Uani 1 1 d .
C26 C 0.65100(17) 0.1197(2) 0.98294(15) 0.0324(8) Uani 1 1 d .
H26 H 0.6156 0.0950 0.9856 0.039 Uiso 1 1 calc R
C27 C 0.72663(18) 0.1190(2) 1.02954(15) 0.0366(9) Uani 1 1 d .
H27 H 0.7418 0.0956 1.0633 0.044 Uiso 1 1 calc R
C28 C 0.77975(18) 0.1534(2) 1.02559(16) 0.0373(9) Uani 1 1 d .
C29 C 0.7564(2) 0.1900(3) 0.97558(18) 0.0519(11) Uani 1 1 d .
H29 H 0.7919 0.2141 0.9729 0.062 Uiso 1 1 calc R
C30 C 0.68024(19) 0.1908(2) 0.92963(16) 0.0458(10) Uani 1 1 d .
H30 H 0.6650 0.2154 0.8961 0.055 Uiso 1 1 calc R
C77 C -0.08602(19) 0.2956(2) 0.58198(16) 0.0421(9) Uani 1 1 d .
H77 H -0.0946 0.2505 0.5577 0.051 Uiso 1 1 calc R
C78 C -0.03119(19) 0.3862(3) 0.65068(18) 0.0536(11) Uani 1 1 d .
H78 H 0.0068 0.4154 0.6839 0.064 Uiso 1 1 calc R
C79 C 0.2713(2) 0.0982(3) 0.69987(18) 0.0633(14) Uani 1 1 d .
H79 H 0.2925 0.0526 0.6930 0.076 Uiso 1 1 calc R
C81 C 0.8942(2) 0.0912(3) 1.11719(19) 0.0593(13) Uani 1 1 d .
H81 H 0.8717 0.0456 1.1229 0.071 Uiso 1 1 calc R
O1 O 0.78737(14) 0.37764(16) 1.19858(11) 0.0480(7) Uani 1 1 d .
O2 O 0.85696(13) 0.49290(15) 1.25448(11) 0.0454(7) Uani 1 1 d .
O3 O 0.13527(15) 1.01181(16) 0.74152(12) 0.0568(8) Uani 1 1 d .
O4 O 0.19203(17) 1.12095(18) 0.80602(12) 0.0748(10) Uani 1 1 d .
O18 O 0.52696(14) 0.89414(17) 0.95783(12) 0.0522(7) Uani 1 1 d .
O19 O 0.46322(14) 0.60884(17) 1.03685(12) 0.0524(7) Uani 1 1 d .
C53 C 0.61802(18) 0.6343(2) 1.08263(14) 0.0294(8) Uani 1 1 d .
C54 C 0.51248(18) 0.8243(2) 0.97851(14) 0.0280(8) Uani 1 1 d .
C55 C 0.61044(17) 0.5419(2) 1.07790(14) 0.0324(8) Uani 1 1 d .
H55 H 0.5648 0.5167 1.0475 0.039 Uiso 1 1 calc R
C56 C 0.37279(18) 0.8675(2) 0.91200(14) 0.0299(8) Uani 1 1 d .
C57 C 0.43581(17) 0.8083(2) 0.95482(14) 0.0278(8) Uani 1 1 d .
C58 C 0.73785(18) 0.5221(2) 1.16495(14) 0.0292(8) Uani 1 1 d .
C59 C 0.68770(18) 0.6698(2) 1.12840(14) 0.0331(8) Uani 1 1 d .
H59 H 0.6950 0.7315 1.1318 0.040 Uiso 1 1 calc R
C60 C 0.56926(17) 0.7684(2) 1.01908(14) 0.0308(8) Uani 1 1 d .
H60 H 0.6191 0.7805 1.0339 0.037 Uiso 1 1 calc R
C61 C 0.66957(19) 0.4865(2) 1.11763(15) 0.0346(9) Uani 1 1 d .
H61 H 0.6639 0.4247 1.1129 0.042 Uiso 1 1 calc R
C62 C 0.55496(17) 0.6939(2) 1.03890(14) 0.0295(8) Uani 1 1 d .
C63 C 0.37932(18) 0.9601(2) 0.91807(14) 0.0344(8) Uani 1 1 d .
H63 H 0.4248 0.9854 0.9485 0.041 Uiso 1 1 calc R
C64 C 0.31938(19) 1.0144(2) 0.87970(15) 0.0354(9) Uani 1 1 d .
H64 H 0.3242 1.0760 0.8854 0.042 Uiso 1 1 calc R
C65 C 0.74610(17) 0.6136(2) 1.16888(14) 0.0315(8) Uani 1 1 d .
H65 H 0.7918 0.6385 1.1993 0.038 Uiso 1 1 calc R
C66 C 0.30349(18) 0.8320(2) 0.86623(14) 0.0327(8) Uani 1 1 d .
H66 H 0.2970 0.7702 0.8626 0.039 Uiso 1 1 calc R
C67 C 0.47855(18) 0.6776(2) 1.01523(14) 0.0300(8) Uani 1 1 d .
C68 C 0.42196(17) 0.7342(2) 0.97474(14) 0.0304(8) Uani 1 1 d .
H68 H 0.3722 0.7224 0.9600 0.036 Uiso 1 1 calc R
C69 C 0.25118(19) 0.9794(2) 0.83227(15) 0.0345(9) Uani 1 1 d .
C70 C 0.24354(19) 0.8876(2) 0.82573(15) 0.0351(8) Uani 1 1 d .
H70 H 0.1986 0.8627 0.7944 0.042 Uiso 1 1 calc R
C71 C 0.79930(19) 0.4594(2) 1.20989(16) 0.0351(8) Uani 1 1 d .
C72 C 0.1869(2) 1.0415(3) 0.78950(17) 0.0447(10) Uani 1 1 d .
C73 C 0.5967(2) 0.8940(3) 0.9678(2) 0.0612(13) Uani 1 1 d .
H73A H 0.6377 0.8974 1.0074 0.092 Uiso 1 1 calc R
H73B H 0.5989 0.9446 0.9495 0.092 Uiso 1 1 calc R
H73C H 0.6012 0.8398 0.9532 0.092 Uiso 1 1 calc R
C74 C 0.3928(3) 0.6093(3) 1.0260(2) 0.0680(14) Uani 1 1 d .
H74A H 0.3807 0.6694 1.0292 0.102 Uiso 1 1 calc R
H74B H 0.3958 0.5717 1.0528 0.102 Uiso 1 1 calc R
H74C H 0.3539 0.5872 0.9888 0.102 Uiso 1 1 calc R
O9 O 0.8920(2) 0.9242(3) 1.04907(18) 0.1230(18) Uani 1 1 d .
O10 O 0.60899(13) 0.90458(19) 0.73676(11) 0.0524(7) Uani 1 1 d .
O11 O 0.38770(13) 0.90435(19) 0.76169(11) 0.0540(7) Uani 1 1 d .
O12 O 0.08753(17) 0.9310(2) 0.45896(15) 0.0835(11) Uani 1 1 d .
O13 O 0.05776(16) 0.8508(3) 0.50348(13) 0.0894(12) Uani 1 1 d .
O20 O 0.93998(18) 0.8934(3) 1.00550(15) 0.1087(15) Uani 1 1 d .
C31 C 0.33826(18) 0.8999(2) 0.65118(14) 0.0326(8) Uani 1 1 d .
C32 C 0.42034(18) 0.8997(2) 0.70242(15) 0.0339(8) Uani 1 1 d .
C33 C 0.57627(17) 0.9014(2) 0.79593(15) 0.0330(8) Uani 1 1 d .
C34 C 0.65784(18) 0.9041(2) 0.84835(15) 0.0336(8) Uani 1 1 d .
C35 C 0.55325(19) 0.9018(2) 0.74228(16) 0.0368(9) Uani 1 1 d .
C36 C 0.51976(19) 0.9000(2) 0.80200(16) 0.0391(9) Uani 1 1 d .
H36 H 0.5344 0.8984 0.8379 0.047 Uiso 1 1 calc R
C37 C 0.28543(19) 0.8490(2) 0.64825(15) 0.0406(9) Uani 1 1 d .
H37 H 0.3005 0.8151 0.6792 0.049 Uiso 1 1 calc R
C38 C 0.7895(2) 0.8625(3) 0.90383(19) 0.0498(11) Uani 1 1 d .
H38 H 0.8280 0.8335 0.9065 0.060 Uiso 1 1 calc R
C39 C 0.2103(2) 0.8471(3) 0.60041(17) 0.0483(10) Uani 1 1 d .
H39 H 0.1757 0.8112 0.5993 0.058 Uiso 1 1 calc R
C40 C 0.47619(19) 0.9003(2) 0.69626(16) 0.0408(9) Uani 1 1 d .
H40 H 0.4616 0.8995 0.6603 0.049 Uiso 1 1 calc R
C41 C 0.18614(19) 0.8977(2) 0.55443(16) 0.0419(10) Uani 1 1 d .
C42 C 0.44313(19) 0.9007(2) 0.75645(16) 0.0379(9) Uani 1 1 d .
C43 C 0.3137(2) 0.9514(2) 0.60473(16) 0.0455(10) Uani 1 1 d .
H43 H 0.3481 0.9878 0.6061 0.055 Uiso 1 1 calc R
C44 C 0.6767(2) 0.9530(2) 0.89409(16) 0.0455(10) Uani 1 1 d .
H44 H 0.6393 0.9864 0.8907 0.055 Uiso 1 1 calc R
C45 C 0.4087(2) 0.9126(3) 0.81555(17) 0.0484(10) Uani 1 1 d .
H45A H 0.4416 0.9634 0.8343 0.073 Uiso 1 1 calc R
H45B H 0.4348 0.8593 0.8368 0.073 Uiso 1 1 calc R
H45C H 0.3639 0.9206 0.8123 0.073 Uiso 1 1 calc R
C46 C 0.71517(19) 0.8588(2) 0.85384(16) 0.0399(9) Uani 1 1 d .
H46 H 0.7042 0.8255 0.8239 0.048 Uiso 1 1 calc R
C47 C 0.1046(2) 0.8937(3) 0.5023(2) 0.0600(12) Uani 1 1 d .
C48 C 0.2396(2) 0.9493(2) 0.55720(16) 0.0473(10) Uani 1 1 d .
H48 H 0.2246 0.9830 0.5262 0.057 Uiso 1 1 calc R
C49 C 0.5878(2) 0.9129(3) 0.68272(17) 0.0504(10) Uani 1 1 d .
H49A H 0.5558 0.9645 0.6643 0.076 Uiso 1 1 calc R
H49B H 0.5607 0.8602 0.6612 0.076 Uiso 1 1 calc R
H49C H 0.6326 0.9197 0.6859 0.076 Uiso 1 1 calc R
C50 C 0.8064(2) 0.9086(3) 0.94937(18) 0.0515(11) Uani 1 1 d .
C51 C 0.7484(2) 0.9530(3) 0.94350(18) 0.0579(12) Uani 1 1 d .
H51 H 0.7587 0.9837 0.9740 0.069 Uiso 1 1 calc R
C52 C 0.8866(3) 0.9113(4) 1.0052(3) 0.0790(17) Uani 1 1 d .
H6A H 0.088(2) 0.758(3) 0.7442(18) 0.054(16) Uiso 1 1 d .
H6B H 0.098(4) 0.687(5) 0.747(3) 0.22(4) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Co2 O7 88.21(11) . .
O6 Co2 O5 88.10(11) . .
O7 Co2 O5 175.34(10) . .
O6 Co2 N3 93.66(12) . .
O7 Co2 N3 95.06(12) . .
O5 Co2 N3 88.02(12) . .
O6 Co2 N1 89.64(11) . .
O7 Co2 N1 91.02(11) . .
O5 Co2 N1 86.11(10) . .
N3 Co2 N1 173.16(12) . .
O6 Co2 O8 177.62(11) . .
O7 Co2 O8 92.22(10) . .
O5 Co2 O8 91.34(11) . .
N3 Co2 O8 88.62(11) . .
N1 Co2 O8 88.02(11) . .
Co2 O5 H5B 109.2 . .
Co2 O5 H5A 109.3 . .
H5B O5 H5A 109.5 . .
Co2 O6 H6A 120(4) . .
Co2 O6 H6B 114(5) . .
H6A O6 H6B 74(5) . .
Co2 O7 H7A 109.3 . .
Co2 O7 H7B 109.3 . .
H7A O7 H7B 109.5 . .
Co2 O8 H8B 108.9 . .
Co2 O8 H8A 109.4 . .
H8B O8 H8A 109.5 . .
C14 N1 C16 105.5(3) . .
C14 N1 Co2 127.5(2) . .
C16 N1 Co2 126.3(2) . .
C14 N2 C15 106.7(3) . .
C14 N2 C2 125.6(3) . .
C15 N2 C2 127.5(3) . .
C75 N3 C80 104.4(3) . .
C75 N3 Co2 128.8(3) . .
C80 N3 Co2 125.3(3) . .
C75 N8 C76 106.8(3) 4_676 .
C75 N8 C11 127.8(3) 4_676 .
C76 N8 C11 124.6(3) . .
C9 C1 C6 118.0(3) . .
C9 C1 C3 122.1(3) . .
C6 C1 C3 119.9(3) . .
C4 C2 C10 119.8(3) . .
C4 C2 N2 119.4(3) . .
C10 C2 N2 120.8(3) . .
C7 C3 C13 116.9(3) . .
C7 C3 C1 121.1(3) . .
C13 C3 C1 121.9(3) . .
C2 C4 C6 119.9(3) . .
C2 C4 H4 120.0 . .
C6 C4 H4 120.0 . .
C7 C5 C11 119.7(4) . .
C7 C5 H5 120.1 . .
C11 C5 H5 120.1 . .
C4 C6 C1 121.1(4) . .
C4 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C5 C7 C3 122.0(3) . .
C5 C7 H7 119.0 . .
C3 C7 H7 119.0 . .
C1 C9 C10 120.8(4) . .
C1 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C2 C10 C9 120.3(4) . .
C2 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C12 C11 C5 119.6(3) . .
C12 C11 N8 121.5(3) . .
C5 C11 N8 118.8(4) . .
C13 C12 C11 120.3(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C3 121.3(4) . .
C12 C13 H13 119.3 . .
C3 C13 H13 119.3 . .
N1 C14 N2 111.7(3) . .
N1 C14 H14 124.2 . .
N2 C14 H14 124.2 . .
C16 C15 N2 106.6(3) . .
C16 C15 H15 126.7 . .
N2 C15 H15 126.7 . .
C15 C16 N1 109.5(3) . .
C15 C16 H16 125.3 . .
N1 C16 H16 125.3 . .
N3 C75 N8 112.6(4) . 4_475
N3 C75 H75 123.7 . .
N8 C75 H75 123.7 4_475 .
C80 C76 N8 104.9(4) 4_676 .
C80 C76 H76 127.6 4_676 .
N8 C76 H76 127.6 . .
C76 C80 N3 111.2(4) 4_475 .
C76 C80 H80 124.4 4_475 .
N3 C80 H80 124.4 . .
N4 Co1 O14 93.39(10) . .
N4 Co1 O15 87.59(10) . .
O14 Co1 O15 87.87(9) . .
N4 Co1 N5 177.88(12) . .
O14 Co1 N5 87.79(10) . .
O15 Co1 N5 94.22(11) . .
N4 Co1 O17 88.29(11) . .
O14 Co1 O17 90.14(10) . .
O15 Co1 O17 175.30(9) . .
N5 Co1 O17 89.95(11) . .
N4 Co1 O16 89.44(10) . .
O14 Co1 O16 177.17(9) . .
O15 Co1 O16 92.36(9) . .
N5 Co1 O16 89.38(10) . .
O17 Co1 O16 89.84(10) . .
Co1 O14 H14B 109.0 . .
Co1 O14 H14A 109.5 . .
H14B O14 H14A 109.4 . .
Co1 O15 H15B 109.3 . .
Co1 O15 H15A 109.3 . .
H15B O15 H15A 109.5 . .
Co1 O16 H16A 109.5 . .
Co1 O16 H16B 109.2 . .
H16A O16 H16B 109.5 . .
Co1 O17 H17A 109.2 . .
Co1 O17 H17B 109.3 . .
H17A O17 H17B 109.5 . .
C77 N4 C78 105.2(3) . .
C77 N4 Co1 126.5(3) . .
C78 N4 Co1 128.2(2) . .
C18 N5 C17 105.4(3) . .
C18 N5 Co1 128.1(2) . .
C17 N5 Co1 126.4(2) . .
C18 N6 C79 106.6(3) . .
C18 N6 C20 126.1(3) . .
C79 N6 C20 127.3(3) . .
C77 N7 C81 106.4(3) 4_666 .
C77 N7 C28 126.7(3) 4_666 .
C81 N7 C28 126.8(3) . .
C79 C17 N5 109.8(3) . .
C79 C17 H17 125.1 . .
N5 C17 H17 125.1 . .
N5 C18 N6 111.9(3) . .
N5 C18 H18 124.0 . .
N6 C18 H18 124.0 . .
C20 C19 C24 119.4(4) . .
C20 C19 H19 120.3 . .
C24 C19 H19 120.3 . .
C19 C20 C21 119.9(3) . .
C19 C20 N6 120.9(4) . .
C21 C20 N6 119.2(3) . .
C20 C21 C22 120.4(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 120.8(4) . .
C21 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C24 C23 C22 117.0(3) . .
C24 C23 C25 122.4(3) . .
C22 C23 C25 120.6(3) . .
C23 C24 C19 122.6(4) . .
C23 C24 H24 118.7 . .
C19 C24 H24 118.7 . .
C26 C25 C30 117.4(3) . .
C26 C25 C23 120.8(3) . .
C30 C25 C23 121.8(4) . .
C27 C26 C25 122.2(3) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C28 119.3(4) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C29 C28 C27 119.8(3) . .
C29 C28 N7 119.8(3) . .
C27 C28 N7 120.4(3) . .
C30 C29 C28 119.9(3) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C25 121.5(4) . .
C29 C30 H30 119.3 . .
C25 C30 H30 119.3 . .
N4 C77 N7 112.1(3) . 4_465
N4 C77 H77 124.0 . .
N7 C77 H77 124.0 4_465 .
C81 C78 N4 111.1(3) 4_465 .
C81 C78 H78 124.5 4_465 .
N4 C78 H78 124.5 . .
C17 C79 N6 106.2(3) . .
C17 C79 H79 126.9 . .
N6 C79 H79 126.9 . .
C78 C81 N7 105.2(3) 4_666 .
C78 C81 H81 127.4 4_666 .
N7 C81 H81 127.4 . .
C54 O18 C73 117.6(3) . .
C67 O19 C74 118.2(3) . .
C55 C53 C59 118.0(3) . .
C55 C53 C62 121.0(3) . .
C59 C53 C62 120.9(3) . .
O18 C54 C60 121.6(3) . .
O18 C54 C57 117.7(3) . .
C60 C54 C57 120.5(3) . .
C61 C55 C53 121.0(3) . .
C61 C55 H55 119.5 . .
C53 C55 H55 119.5 . .
C63 C56 C66 118.0(3) . .
C63 C56 C57 120.9(3) . .
C66 C56 C57 120.9(3) . .
C68 C57 C54 116.8(3) . .
C68 C57 C56 120.5(3) . .
C54 C57 C56 122.7(3) . .
C65 C58 C61 118.0(3) . .
C65 C58 C71 122.6(3) . .
C61 C58 C71 119.4(3) . .
C65 C59 C53 120.4(3) . .
C65 C59 H59 119.8 . .
C53 C59 H59 119.8 . .
C54 C60 C62 122.4(3) . .
C54 C60 H60 118.8 . .
C62 C60 H60 118.8 . .
C55 C61 C58 120.9(3) . .
C55 C61 H61 119.6 . .
C58 C61 H61 119.6 . .
C60 C62 C67 117.1(3) . .
C60 C62 C53 120.9(3) . .
C67 C62 C53 122.0(3) . .
C64 C63 C56 120.6(3) . .
C64 C63 H63 119.7 . .
C56 C63 H63 119.7 . .
C63 C64 C69 121.6(3) . .
C63 C64 H64 119.2 . .
C69 C64 H64 119.2 . .
C58 C65 C59 121.5(3) . .
C58 C65 H65 119.3 . .
C59 C65 H65 119.3 . .
C56 C66 C70 121.3(3) . .
C56 C66 H66 119.4 . .
C70 C66 H66 119.4 . .
C68 C67 O19 121.2(3) . .
C68 C67 C62 120.1(3) . .
O19 C67 C62 118.5(3) . .
C67 C68 C57 123.0(3) . .
C67 C68 H68 118.5 . .
C57 C68 H68 118.5 . .
C70 C69 C64 118.6(3) . .
C70 C69 C72 121.2(3) . .
C64 C69 C72 120.3(3) . .
C69 C70 C66 119.8(3) . .
C69 C70 H70 120.1 . .
C66 C70 H70 120.1 . .
O1 C71 O2 125.8(3) . .
O1 C71 C58 115.8(3) . .
O2 C71 C58 118.3(3) . .
O3 C72 O4 125.8(3) . .
O3 C72 C69 118.6(3) . .
O4 C72 C69 115.5(4) . .
O18 C73 H73A 109.5 . .
O18 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O18 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O19 C74 H74A 109.5 . .
O19 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O19 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C35 O10 C49 119.1(3) . .
C42 O11 C45 119.1(3) . .
C37 C31 C43 117.9(3) . .
C37 C31 C32 121.5(3) . .
C43 C31 C32 120.5(3) . .
C40 C32 C42 118.3(3) . .
C40 C32 C31 119.4(3) . .
C42 C32 C31 122.3(3) . .
C35 C33 C36 117.8(3) . .
C35 C33 C34 124.3(3) . .
C36 C33 C34 117.9(3) . .
C46 C34 C44 117.8(3) . .
C46 C34 C33 123.2(3) . .
C44 C34 C33 119.0(3) . .
O10 C35 C33 117.4(3) . .
O10 C35 C40 122.5(3) . .
C33 C35 C40 120.1(3) . .
C42 C36 C33 122.3(4) . .
C42 C36 H36 118.8 . .
C33 C36 H36 118.8 . .
C31 C37 C39 121.5(4) . .
C31 C37 H37 119.2 . .
C39 C37 H37 119.2 . .
C50 C38 C46 120.6(4) . .
C50 C38 H38 119.7 . .
C46 C38 H38 119.7 . .
C41 C39 C37 120.5(3) . .
C41 C39 H39 119.8 . .
C37 C39 H39 119.8 . .
C32 C40 C35 121.9(4) . .
C32 C40 H40 119.0 . .
C35 C40 H40 119.0 . .
C39 C41 C48 118.2(3) . .
C39 C41 C47 120.0(4) . .
C48 C41 C47 121.8(4) . .
O11 C42 C36 123.0(3) . .
O11 C42 C32 117.5(3) . .
C36 C42 C32 119.5(3) . .
C48 C43 C31 120.9(3) . .
C48 C43 H43 119.6 . .
C31 C43 H43 119.6 . .
C51 C44 C34 121.4(4) . .
C51 C44 H44 119.3 . .
C34 C44 H44 119.3 . .
O11 C45 H45A 109.5 . .
O11 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
O11 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C34 C46 C38 120.6(4) . .
C34 C46 H46 119.7 . .
C38 C46 H46 119.7 . .
O13 C47 O12 123.5(4) . .
O13 C47 C41 118.9(5) . .
O12 C47 C41 117.5(4) . .
C43 C48 C41 121.0(4) . .
C43 C48 H48 119.5 . .
C41 C48 H48 119.5 . .
O10 C49 H49A 109.5 . .
O10 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O10 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C38 C50 C51 118.2(4) . .
C38 C50 C52 121.8(4) . .
C51 C50 C52 119.9(5) . .
C44 C51 C50 121.2(4) . .
C44 C51 H51 119.4 . .
C50 C51 H51 119.4 . .
O20 C52 O9 125.2(5) . .
O20 C52 C50 118.3(6) . .
O9 C52 C50 116.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O6 2.092(3) .
Co2 O7 2.106(2) .
Co2 O5 2.110(2) .
Co2 N3 2.126(3) .
Co2 N1 2.129(3) .
Co2 O8 2.133(3) .
O5 H5B 0.8502 .
O5 H5A 0.8500 .
O6 H6A 0.73(4) .
O6 H6B 1.01(8) .
O7 H7A 0.9600 .
O7 H7B 0.9600 .
O8 H8B 0.8500 .
O8 H8A 0.8501 .
N1 C14 1.309(4) .
N1 C16 1.370(4) .
N2 C14 1.337(4) .
N2 C15 1.365(5) .
N2 C2 1.433(4) .
N3 C75 1.299(5) .
N3 C80 1.365(5) .
N8 C75 1.347(4) 4_676
N8 C76 1.366(5) .
N8 C11 1.439(4) .
C1 C9 1.380(5) .
C1 C6 1.391(5) .
C1 C3 1.489(5) .
C2 C4 1.372(5) .
C2 C10 1.373(5) .
C3 C7 1.388(5) .
C3 C13 1.399(5) .
C4 C6 1.375(5) .
C4 H4 0.9300 .
C5 C7 1.358(4) .
C5 C11 1.387(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.379(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.368(5) .
C12 C13 1.364(5) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.343(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C75 N8 1.347(4) 4_475
C75 H75 0.9300 .
C76 C80 1.357(6) 4_676
C76 H76 0.9300 .
C80 C76 1.357(6) 4_475
C80 H80 0.9300 .
Co1 N4 2.105(3) .
Co1 O14 2.109(2) .
Co1 O15 2.110(2) .
Co1 N5 2.109(3) .
Co1 O17 2.125(3) .
Co1 O16 2.128(2) .
O14 H14B 0.8501 .
O14 H14A 0.8500 .
O15 H15B 0.9600 .
O15 H15A 0.9600 .
O16 H16A 0.9600 .
O16 H16B 0.9600 .
O17 H17A 0.9600 .
O17 H17B 0.9600 .
N4 C77 1.307(4) .
N4 C78 1.367(5) .
N5 C18 1.299(4) .
N5 C17 1.380(5) .
N6 C18 1.351(4) .
N6 C79 1.372(5) .
N6 C20 1.438(4) .
N7 C77 1.359(4) 4_666
N7 C81 1.384(5) .
N7 C28 1.424(4) .
C17 C79 1.343(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.361(5) .
C19 C24 1.381(5) .
C19 H19 0.9300 .
C20 C21 1.374(5) .
C21 C22 1.376(4) .
C21 H21 0.9300 .
C22 C23 1.396(5) .
C22 H22 0.9300 .
C23 C24 1.369(5) .
C23 C25 1.487(5) .
C24 H24 0.9300 .
C25 C26 1.384(5) .
C25 C30 1.384(5) .
C26 C27 1.376(4) .
C26 H26 0.9300 .
C27 C28 1.381(5) .
C27 H27 0.9300 .
C28 C29 1.381(5) .
C29 C30 1.378(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C77 N7 1.359(4) 4_465
C77 H77 0.9300 .
C78 C81 1.356(5) 4_465
C78 H78 0.9300 .
C79 H79 0.9300 .
C81 C78 1.356(5) 4_666
C81 H81 0.9300 .
O1 C71 1.251(4) .
O2 C71 1.256(4) .
O3 C72 1.250(4) .
O4 C72 1.266(4) .
O18 C54 1.363(4) .
O18 C73 1.407(4) .
O19 C67 1.379(4) .
O19 C74 1.408(4) .
C53 C55 1.387(4) .
C53 C59 1.398(4) .
C53 C62 1.489(4) .
C54 C60 1.372(4) .
C54 C57 1.418(4) .
C55 C61 1.381(4) .
C55 H55 0.9300 .
C56 C63 1.390(4) .
C56 C66 1.393(4) .
C56 C57 1.477(4) .
C57 C68 1.390(4) .
C58 C65 1.374(4) .
C58 C61 1.398(5) .
C58 C71 1.516(4) .
C59 C65 1.388(4) .
C59 H59 0.9300 .
C60 C62 1.399(4) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C67 1.413(4) .
C63 C64 1.369(4) .
C63 H63 0.9300 .
C64 C69 1.394(5) .
C64 H64 0.9300 .
C65 H65 0.9300 .
C66 C70 1.396(4) .
C66 H66 0.9300 .
C67 C68 1.377(4) .
C68 H68 0.9300 .
C69 C70 1.381(4) .
C69 C72 1.515(5) .
C70 H70 0.9300 .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
O9 C52 1.287(7) .
O10 C35 1.374(4) .
O10 C49 1.411(4) .
O11 C42 1.362(4) .
O11 C45 1.407(4) .
O12 C47 1.255(6) .
O13 C47 1.258(6) .
O20 C52 1.230(7) .
C31 C37 1.370(4) .
C31 C43 1.390(5) .
C31 C32 1.499(4) .
C32 C40 1.390(5) .
C32 C42 1.391(5) .
C33 C35 1.377(5) .
C33 C36 1.403(5) .
C33 C34 1.503(4) .
C34 C46 1.376(4) .
C34 C44 1.389(5) .
C35 C40 1.392(5) .
C36 C42 1.382(5) .
C36 H36 0.9300 .
C37 C39 1.381(5) .
C37 H37 0.9300 .
C38 C50 1.377(6) .
C38 C46 1.392(5) .
C38 H38 0.9300 .
C39 C41 1.374(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C48 1.391(5) .
C41 C47 1.502(5) .
C43 C48 1.364(5) .
C43 H43 0.9300 .
C44 C51 1.355(5) .
C44 H44 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46 0.9300 .
C48 H48 0.9300 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.378(5) .
C50 C52 1.522(6) .
C51 H51 0.9300 .
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
O6 Co2 N1 C14 -37.2(3) . .
O7 Co2 N1 C14 51.0(3) . .
O5 Co2 N1 C14 -125.4(3) . .
N3 Co2 N1 C14 -156.2(10) . .
O8 Co2 N1 C14 143.2(3) . .
O6 Co2 N1 C16 131.7(3) . .
O7 Co2 N1 C16 -140.1(3) . .
O5 Co2 N1 C16 43.6(3) . .
N3 Co2 N1 C16 12.7(12) . .
O8 Co2 N1 C16 -47.9(3) . .
O6 Co2 N3 C75 174.0(3) . .
O7 Co2 N3 C75 85.5(4) . .
O5 Co2 N3 C75 -98.0(3) . .
N1 Co2 N3 C75 -67.2(12) . .
O8 Co2 N3 C75 -6.7(3) . .
O6 Co2 N3 C80 -22.3(4) . .
O7 Co2 N3 C80 -110.8(4) . .
O5 Co2 N3 C80 65.7(4) . .
N1 Co2 N3 C80 96.5(11) . .
O8 Co2 N3 C80 157.0(4) . .
C14 N2 C2 C4 40.6(5) . .
C15 N2 C2 C4 -135.1(4) . .
C14 N2 C2 C10 -141.0(4) . .
C15 N2 C2 C10 43.4(6) . .
C9 C1 C3 C7 -146.9(4) . .
C6 C1 C3 C7 34.5(5) . .
C9 C1 C3 C13 36.0(5) . .
C6 C1 C3 C13 -142.6(4) . .
C10 C2 C4 C6 1.7(5) . .
N2 C2 C4 C6 -179.9(3) . .
C2 C4 C6 C1 -0.2(5) . .
C9 C1 C6 C4 -1.3(5) . .
C3 C1 C6 C4 177.4(3) . .
C11 C5 C7 C3 1.4(5) . .
C13 C3 C7 C5 1.5(5) . .
C1 C3 C7 C5 -175.7(3) . .
C6 C1 C9 C10 1.4(6) . .
C3 C1 C9 C10 -177.3(4) . .
C4 C2 C10 C9 -1.6(6) . .
N2 C2 C10 C9 179.9(4) . .
C1 C9 C10 C2 0.1(7) . .
C7 C5 C11 C12 -3.2(5) . .
C7 C5 C11 N8 174.3(3) . .
C75 N8 C11 C12 -30.2(6) 4_676 .
C76 N8 C11 C12 137.8(5) . .
C75 N8 C11 C5 152.4(4) 4_676 .
C76 N8 C11 C5 -39.7(6) . .
C5 C11 C12 C13 2.1(6) . .
N8 C11 C12 C13 -175.3(3) . .
C11 C12 C13 C3 0.9(6) . .
C7 C3 C13 C12 -2.7(5) . .
C1 C3 C13 C12 174.5(3) . .
C16 N1 C14 N2 -0.8(4) . .
Co2 N1 C14 N2 169.9(2) . .
C15 N2 C14 N1 0.3(4) . .
C2 N2 C14 N1 -176.1(3) . .
C14 N2 C15 C16 0.4(5) . .
C2 N2 C15 C16 176.7(4) . .
N2 C15 C16 N1 -0.9(5) . .
C14 N1 C16 C15 1.1(5) . .
Co2 N1 C16 C15 -169.8(3) . .
C80 N3 C75 N8 3.5(5) . 4_475
Co2 N3 C75 N8 169.8(3) . 4_475
C75 N8 C76 C80 -2.1(6) 4_676 4_676
C11 N8 C76 C80 -172.2(4) . 4_676
C75 N3 C80 C76 -2.0(6) . 4_475
Co2 N3 C80 C76 -169.0(4) . 4_475
O14 Co1 N4 C77 -47.9(3) . .
O15 Co1 N4 C77 -135.6(3) . .
N5 Co1 N4 C77 76(3) . .
O17 Co1 N4 C77 42.1(3) . .
O16 Co1 N4 C77 132.0(3) . .
O14 Co1 N4 C78 135.2(3) . .
O15 Co1 N4 C78 47.5(3) . .
N5 Co1 N4 C78 -101(3) . .
O17 Co1 N4 C78 -134.7(3) . .
O16 Co1 N4 C78 -44.9(3) . .
N4 Co1 N5 C18 101(3) . .
O14 Co1 N5 C18 -135.0(3) . .
O15 Co1 N5 C18 -47.3(3) . .
O17 Co1 N5 C18 134.8(3) . .
O16 Co1 N5 C18 45.0(3) . .
N4 Co1 N5 C17 -79(3) . .
O14 Co1 N5 C17 45.2(4) . .
O15 Co1 N5 C17 132.9(4) . .
O17 Co1 N5 C17 -45.0(4) . .
O16 Co1 N5 C17 -134.8(4) . .
C18 N5 C17 C79 1.1(5) . .
Co1 N5 C17 C79 -179.1(3) . .
C17 N5 C18 N6 -1.0(5) . .
Co1 N5 C18 N6 179.2(2) . .
C79 N6 C18 N5 0.6(5) . .
C20 N6 C18 N5 -176.2(3) . .
C24 C19 C20 C21 0.6(7) . .
C24 C19 C20 N6 -178.4(4) . .
C18 N6 C20 C19 -134.7(4) . .
C79 N6 C20 C19 49.2(6) . .
C18 N6 C20 C21 46.3(5) . .
C79 N6 C20 C21 -129.8(4) . .
C19 C20 C21 C22 -0.8(6) . .
N6 C20 C21 C22 178.2(3) . .
C20 C21 C22 C23 1.3(5) . .
C21 C22 C23 C24 -1.7(5) . .
C21 C22 C23 C25 179.5(3) . .
C22 C23 C24 C19 1.5(6) . .
C25 C23 C24 C19 -179.7(4) . .
C20 C19 C24 C23 -1.0(7) . .
C24 C23 C25 C26 -149.9(4) . .
C22 C23 C25 C26 28.8(5) . .
C24 C23 C25 C30 29.8(5) . .
C22 C23 C25 C30 -151.4(4) . .
C30 C25 C26 C27 1.0(5) . .
C23 C25 C26 C27 -179.2(3) . .
C25 C26 C27 C28 -1.7(5) . .
C26 C27 C28 C29 1.7(5) . .
C26 C27 C28 N7 -177.7(3) . .
C77 N7 C28 C29 23.5(6) 4_666 .
C81 N7 C28 C29 -155.1(4) . .
C77 N7 C28 C27 -157.1(4) 4_666 .
C81 N7 C28 C27 24.3(6) . .
C27 C28 C29 C30 -1.0(6) . .
N7 C28 C29 C30 178.4(3) . .
C28 C29 C30 C25 0.3(6) . .
C26 C25 C30 C29 -0.3(6) . .
C23 C25 C30 C29 179.9(3) . .
C78 N4 C77 N7 -2.0(4) . 4_465
Co1 N4 C77 N7 -179.4(2) . 4_465
C77 N4 C78 C81 1.8(5) . 4_465
Co1 N4 C78 C81 179.1(3) . 4_465
N5 C17 C79 N6 -0.7(6) . .
C18 N6 C79 C17 0.1(5) . .
C20 N6 C79 C17 176.8(4) . .
C77 N7 C81 C78 0.4(5) 4_666 4_666
C28 N7 C81 C78 179.1(4) . 4_666
C73 O18 C54 C60 16.5(5) . .
C73 O18 C54 C57 -160.6(3) . .
C59 C53 C55 C61 0.9(5) . .
C62 C53 C55 C61 178.3(3) . .
O18 C54 C57 C68 177.1(3) . .
C60 C54 C57 C68 0.0(5) . .
O18 C54 C57 C56 -4.3(5) . .
C60 C54 C57 C56 178.6(3) . .
C63 C56 C57 C68 133.1(4) . .
C66 C56 C57 C68 -42.8(5) . .
C63 C56 C57 C54 -45.4(5) . .
C66 C56 C57 C54 138.7(3) . .
C55 C53 C59 C65 -2.6(5) . .
C62 C53 C59 C65 -179.9(3) . .
O18 C54 C60 C62 -176.9(3) . .
C57 C54 C60 C62 0.1(5) . .
C53 C55 C61 C58 2.5(6) . .
C65 C58 C61 C55 -4.1(5) . .
C71 C58 C61 C55 175.4(3) . .
C54 C60 C62 C67 0.1(5) . .
C54 C60 C62 C53 179.5(3) . .
C55 C53 C62 C60 -135.9(3) . .
C59 C53 C62 C60 41.3(5) . .
C55 C53 C62 C67 43.4(5) . .
C59 C53 C62 C67 -139.3(3) . .
C66 C56 C63 C64 -0.6(5) . .
C57 C56 C63 C64 -176.7(3) . .
C56 C63 C64 C69 -2.7(6) . .
C61 C58 C65 C59 2.4(5) . .
C71 C58 C65 C59 -177.1(3) . .
C53 C59 C65 C58 0.9(5) . .
C63 C56 C66 C70 3.6(5) . .
C57 C56 C66 C70 179.7(3) . .
C74 O19 C67 C68 -13.7(5) . .
C74 O19 C67 C62 161.0(3) . .
C60 C62 C67 C68 -0.4(5) . .
C53 C62 C67 C68 -179.7(3) . .
C60 C62 C67 O19 -175.1(3) . .
C53 C62 C67 O19 5.5(5) . .
O19 C67 C68 C57 175.1(3) . .
C62 C67 C68 C57 0.5(5) . .
C54 C57 C68 C67 -0.3(5) . .
C56 C57 C68 C67 -178.9(3) . .
C63 C64 C69 C70 3.0(6) . .
C63 C64 C69 C72 -177.8(3) . .
C64 C69 C70 C66 0.0(5) . .
C72 C69 C70 C66 -179.2(3) . .
C56 C66 C70 C69 -3.3(5) . .
C65 C58 C71 O1 -173.4(3) . .
C61 C58 C71 O1 7.1(5) . .
C65 C58 C71 O2 6.4(5) . .
C61 C58 C71 O2 -173.1(3) . .
C70 C69 C72 O3 -19.0(6) . .
C64 C69 C72 O3 161.8(4) . .
C70 C69 C72 O4 162.6(4) . .
C64 C69 C72 O4 -16.6(6) . .
C37 C31 C32 C40 139.8(4) . .
C43 C31 C32 C40 -39.5(5) . .
C37 C31 C32 C42 -41.4(5) . .
C43 C31 C32 C42 139.3(4) . .
C35 C33 C34 C46 -38.5(5) . .
C36 C33 C34 C46 142.6(4) . .
C35 C33 C34 C44 142.8(4) . .
C36 C33 C34 C44 -36.1(5) . .
C49 O10 C35 C33 -174.5(3) . .
C49 O10 C35 C40 4.9(5) . .
C36 C33 C35 O10 179.1(3) . .
C34 C33 C35 O10 0.2(5) . .
C36 C33 C35 C40 -0.4(5) . .
C34 C33 C35 C40 -179.3(3) . .
C35 C33 C36 C42 -1.3(5) . .
C34 C33 C36 C42 177.6(3) . .
C43 C31 C37 C39 1.4(6) . .
C32 C31 C37 C39 -178.0(3) . .
C31 C37 C39 C41 -1.1(6) . .
C42 C32 C40 C35 -0.1(5) . .
C31 C32 C40 C35 178.8(3) . .
O10 C35 C40 C32 -178.3(3) . .
C33 C35 C40 C32 1.1(6) . .
C37 C39 C41 C48 1.1(6) . .
C37 C39 C41 C47 178.9(4) . .
C45 O11 C42 C36 3.6(5) . .
C45 O11 C42 C32 -175.1(3) . .
C33 C36 C42 O11 -176.3(3) . .
C33 C36 C42 C32 2.3(5) . .
C40 C32 C42 O11 177.1(3) . .
C31 C32 C42 O11 -1.8(5) . .
C40 C32 C42 C36 -1.6(5) . .
C31 C32 C42 C36 179.6(3) . .
C37 C31 C43 C48 -1.8(6) . .
C32 C31 C43 C48 177.6(3) . .
C46 C34 C44 C51 -3.1(6) . .
C33 C34 C44 C51 175.8(4) . .
C44 C34 C46 C38 0.0(5) . .
C33 C34 C46 C38 -178.8(3) . .
C50 C38 C46 C34 2.5(6) . .
C39 C41 C47 O13 7.2(6) . .
C48 C41 C47 O13 -175.2(4) . .
C39 C41 C47 O12 -170.2(4) . .
C48 C41 C47 O12 7.4(6) . .
C31 C43 C48 C41 1.9(6) . .
C39 C41 C48 C43 -1.5(6) . .
C47 C41 C48 C43 -179.2(4) . .
C46 C38 C50 C51 -1.9(6) . .
C46 C38 C50 C52 178.0(4) . .
C34 C44 C51 C50 3.7(7) . .
C38 C50 C51 C44 -1.1(7) . .
C52 C50 C51 C44 179.0(4) . .
C38 C50 C52 O20 19.8(7) . .
C51 C50 C52 O20 -160.3(5) . .
C38 C50 C52 O9 -154.0(5) . .
C51 C50 C52 O9 26.0(7) . .
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 0.248 -0.080 0.288 197 46 ' '
2 0.543 -0.071 0.455 49 13 ' '
3 0.453 0.076 0.548 47 12 ' '
4 0.752 0.080 0.712 197 46 ' '
5 0.062 0.088 0.016 44 12 ' '
6 0.252 0.420 0.212 196 46 ' '
7 0.957 0.429 0.045 50 14 ' '
8 0.562 0.412 0.516 44 13 ' '
9 0.748 0.580 0.788 197 46 ' '
10 1.047 0.576 0.951 46 12 ' '
11 0.437 0.590 0.483 43 11 ' '
12 0.937 0.910 -0.017 42 12 ' '
