#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:14:40 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253921 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/45/7704501.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_7704501
loop_
_publ_author_name
'Cabelof, Alyssa C.'
'Carta, Veronica'
'Chen, Chun-Hsing'
'Caulton, Kenneth G.'
_publ_section_title
;
 Nitrogen oxyanion reduction by Co(ii) augmented by a proton responsive
 ligand: recruiting multiple metals.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7891
_journal_page_last               7896
_journal_paper_doi               10.1039/d0dt01298j
_journal_volume                  49
_journal_year                    2020
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C44 H55 Co3 N12 O12 P2, 2(C2 H3 N1)'
_chemical_formula_sum            'C48 H61 Co3 N13 O12 P2'
_chemical_formula_weight         1250.84
_chemical_name_systematic        PNN2Co3NO26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.073(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.08160(3)
_cell_length_b                   21.42570(3)
_cell_length_c                   16.51370(3)
_cell_measurement_reflns_used    6890
_cell_measurement_temperature    153
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.26
_cell_volume                     5862.38(8)
_computing_cell_refinement       'Apex3, (Bruker,2016)'
_computing_data_collection       'Apex2, (Bruker,2007)'
_computing_data_reduction        'Apex3, (Bruker,2016)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_unetI/netI     0.085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38630
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.808
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex3, (Bruker,2016)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10300
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0004835
_refine_ls_shift/su_mean         0.0000300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² +17.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1564
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7195
_reflns_number_total             10309
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.44
_oxford_diffrn_Wilson_scale      266.12
_oxford_refine_ls_r_factor_ref   0.0799
_oxford_refine_ls_scale          0.058518(12)
_oxford_reflns_number_all        10309
_cod_data_source_file            d0dt01298j2.cif
_cod_data_source_block           AC2035NaNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704499--7704501.cif.
;
_cod_original_cell_volume        5862.37(8)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7704501
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.8439(2) 0.54309(16) 0.8429(2) 0.0237 1.0000 Uani . . . . . .
N2 N 0.8301(2) 0.58884(16) 0.8939(2) 0.0228 1.0000 Uani . . . . . .
N3 N 0.8163(2) 0.68067(16) 0.9845(2) 0.0242 1.0000 Uani . . . . . .
O4 O 0.7388(2) 0.57669(17) 1.0035(2) 0.0473 1.0000 Uani . . . . . .
N5 N 0.7407(4) 0.5158(2) 0.9892(4) 0.0628 1.0000 Uani . . . . . .
O6 O 0.7477(3) 0.4847(2) 1.0538(3) 0.0738 1.0000 Uani . . . . . .
O7 O 0.5926(2) 0.56792(16) 0.8575(2) 0.0387 1.0000 Uani . . . . . .
N8 N 0.6563(2) 0.57854(17) 0.8386(2) 0.0270 1.0000 Uani . . . . . .
O9 O 0.66853(19) 0.55104(15) 0.7752(2) 0.0329 1.0000 Uani . . . . . .
O10 O 0.7600(2) 0.73971(16) 0.8236(2) 0.0424 1.0000 Uani . . . . . .
N11 N 0.7457(2) 0.68397(18) 0.8155(2) 0.0302 1.0000 Uani . . . . . .
O12 O 0.7460(2) 0.66000(15) 0.7449(2) 0.0339 1.0000 Uani . . . . . .
O13 O 0.69001(18) 0.58845(14) 0.60555(19) 0.0292 1.0000 Uani . . . . . .
N14 N 0.6894(2) 0.56000(16) 0.5389(2) 0.0236 1.0000 Uani . . . . . .
O15 O 0.63671(19) 0.57412(15) 0.4765(2) 0.0322 1.0000 Uani . . . . . .
O16 O 0.73564(19) 0.47296(14) 0.68182(18) 0.0278 1.0000 Uani . . . . . .
N17 N 0.7474(2) 0.44751(17) 0.6166(2) 0.0234 1.0000 Uani . . . . . .
O18 O 0.7516(2) 0.39047(14) 0.61559(19) 0.0316 1.0000 Uani . . . . . .
O19 O 0.80272(18) 0.54995(13) 0.44847(17) 0.0224 1.0000 Uani . . . . . .
N20 N 0.8048(2) 0.61050(18) 0.4631(2) 0.0304 1.0000 Uani . . . . . .
O21 O 0.8312(2) 0.63969(15) 0.4121(2) 0.0385 1.0000 Uani . . . . . .
N22 N 0.8500(2) 0.44008(15) 0.5132(2) 0.0180 1.0000 Uani . . . . . .
N23 N 0.8577(2) 0.53182(15) 0.6112(2) 0.0179 1.0000 Uani . . . . . .
N24 N 0.8669(2) 0.57749(15) 0.6689(2) 0.0180 1.0000 Uani . . . . . .
C1 C 0.9159(3) 0.4313(2) 0.7814(3) 0.0287 1.0000 Uani . . . . . .
C2 C 0.9545(3) 0.3870(2) 0.7425(3) 0.0348 1.0000 Uani . . . . . .
C3 C 1.0375(4) 0.3873(2) 0.7559(3) 0.0404 1.0000 Uani . . . . . .
C4 C 1.0827(3) 0.4304(2) 0.8091(3) 0.0373 1.0000 Uani . . . . . .
C5 C 1.0451(3) 0.4742(2) 0.8480(3) 0.0319 1.0000 Uani . . . . . .
C6 C 0.9613(3) 0.4764(2) 0.8335(3) 0.0268 1.0000 Uani . . . . . .
C7 C 0.9227(3) 0.5258(2) 0.8727(3) 0.0240 1.0000 Uani . . . . . .
C8 C 0.9576(3) 0.5622(2) 0.9421(3) 0.0258 1.0000 Uani . . . . . .
C9 C 0.8974(3) 0.6016(2) 0.9521(3) 0.0241 1.0000 Uani . . . . . .
C10 C 0.8909(3) 0.6559(2) 1.0036(3) 0.0241 1.0000 Uani . . . . . .
C11 C 0.9534(3) 0.6839(2) 1.0618(3) 0.0291 1.0000 Uani . . . . . .
C12 C 0.9369(3) 0.7376(2) 1.1004(3) 0.0320 1.0000 Uani . . . . . .
C13 C 0.8608(3) 0.7639(2) 1.0795(3) 0.0298 1.0000 Uani . . . . . .
C14 C 0.8001(3) 0.73473(19) 1.0205(3) 0.0239 1.0000 Uani . . . . . .
C15 C 0.7159(3) 0.7596(2) 0.9909(3) 0.0288 1.0000 Uani . . . . . .
C16 C 0.6210(3) 0.6679(2) 1.0566(3) 0.0377 1.0000 Uani . . . . . .
C17 C 0.6989(4) 0.6645(3) 1.1273(3) 0.0533 1.0000 Uani . . . . . .
C18 C 0.5670(4) 0.7175(3) 1.0866(4) 0.0578 1.0000 Uani . . . . . .
C19 C 0.5755(4) 0.6062(3) 1.0455(4) 0.0504 1.0000 Uani . . . . . .
C20 C 0.5556(3) 0.7295(2) 0.8831(3) 0.0352 1.0000 Uani . . . . . .
C21 C 0.5390(4) 0.7952(3) 0.9081(4) 0.0611 1.0000 Uani . . . . . .
C22 C 0.4812(3) 0.6881(3) 0.8739(4) 0.0466 1.0000 Uani . . . . . .
C23 C 0.5731(4) 0.7328(3) 0.7959(3) 0.0453 1.0000 Uani . . . . . .
C31 C 0.9369(3) 0.6809(2) 0.7848(3) 0.0270 1.0000 Uani . . . . . .
C32 C 0.9713(3) 0.7228(2) 0.8466(3) 0.0382 1.0000 Uani . . . . . .
C33 C 1.0515(4) 0.7182(3) 0.8860(4) 0.0595 1.0000 Uani . . . . . .
C34 C 1.0971(4) 0.6716(3) 0.8649(4) 0.0682 1.0000 Uani . . . . . .
C35 C 1.0646(3) 0.6296(3) 0.8021(3) 0.0437 1.0000 Uani . . . . . .
C36 C 0.9823(3) 0.6333(2) 0.7618(3) 0.0249 1.0000 Uani . . . . . .
C37 C 0.9479(3) 0.58677(19) 0.6975(2) 0.0198 1.0000 Uani . . . . . .
C38 C 0.9897(3) 0.54525(19) 0.6580(2) 0.0201 1.0000 Uani . . . . . .
C39 C 0.9298(2) 0.51094(19) 0.6045(2) 0.0190 1.0000 Uani . . . . . .
C40 C 0.9269(3) 0.45635(19) 0.5518(2) 0.0196 1.0000 Uani . . . . . .
C41 C 0.9918(3) 0.4209(2) 0.5436(3) 0.0235 1.0000 Uani . . . . . .
C42 C 0.9763(3) 0.3673(2) 0.4956(3) 0.0271 1.0000 Uani . . . . . .
C43 C 0.8980(3) 0.3500(2) 0.4580(3) 0.0271 1.0000 Uani . . . . . .
C44 C 0.8351(3) 0.38721(19) 0.4681(3) 0.0225 1.0000 Uani . . . . . .
C45 C 0.7474(3) 0.3713(2) 0.4332(3) 0.0243 1.0000 Uani . . . . . .
C46 C 0.6927(3) 0.4690(2) 0.3083(3) 0.0311 1.0000 Uani . . . . . .
C47 C 0.6432(3) 0.4250(3) 0.2419(3) 0.0415 1.0000 Uani . . . . . .
C48 C 0.6621(3) 0.5358(2) 0.2896(3) 0.0383 1.0000 Uani . . . . . .
C49 C 0.7803(3) 0.4648(2) 0.3003(3) 0.0331 1.0000 Uani . . . . . .
C50 C 0.5817(3) 0.4194(2) 0.4188(3) 0.0304 1.0000 Uani . . . . . .
C51 C 0.5614(3) 0.3543(2) 0.3812(3) 0.0421 1.0000 Uani . . . . . .
C52 C 0.5752(3) 0.4174(2) 0.5098(3) 0.0379 1.0000 Uani . . . . . .
C53 C 0.5194(3) 0.4662(3) 0.3727(3) 0.0413 1.0000 Uani . . . . . .
C60 C 1.2107(12) 0.6085(8) 1.0768(12) 0.1008 0.5000 Uani D U . . . .
C61 C 1.1862(11) 0.6692(8) 1.1064(12) 0.0910 0.5000 Uani D U . . . .
N62 N 1.1629(8) 0.7137(5) 1.1330(9) 0.0883 0.5000 Uani . U . . . .
C66 C 0.4129(9) 0.5855(6) 0.2131(12) 0.0864 0.5000 Uani D U . . . .
C67 C 0.3932(9) 0.6476(7) 0.1936(11) 0.0817 0.5000 Uani D U . . . .
N68 N 0.3800(8) 0.6984(6) 0.1846(10) 0.0952 0.5000 Uani . U . . . .
Co1 Co 0.76763(3) 0.49863(2) 0.52789(3) 0.0172 1.0000 Uani . . . . . .
P2 P 0.68762(7) 0.44379(5) 0.41705(7) 0.0216 1.0000 Uani . . . . . .
Co10 Co 0.76863(4) 0.56557(3) 0.72445(4) 0.0264 1.0000 Uani . . . . . .
Co16 Co 0.73474(4) 0.63188(3) 0.90771(4) 0.0253 1.0000 Uani . . . . . .
P1 P 0.64662(7) 0.69452(5) 0.95690(7) 0.0240 1.0000 Uani . . . . . .
H452 H 0.7392 0.3486 0.3836 0.0310 1.0000 Uiso R . . . . .
H152 H 0.7011 0.7831 1.0347 0.0352 1.0000 Uiso R . . . . .
H151 H 0.7142 0.7871 0.9432 0.0345 1.0000 Uiso R . . . . .
H111 H 1.0038 0.6673 1.0745 0.0347 1.0000 Uiso R . . . . .
H121 H 0.9768 0.7559 1.1413 0.0379 1.0000 Uiso R . . . . .
H131 H 0.8497 0.8008 1.1045 0.0351 1.0000 Uiso R . . . . .
H11 H 0.8607 0.4302 0.7728 0.0334 1.0000 Uiso R . . . . .
H21 H 0.9232 0.3572 0.7081 0.0417 1.0000 Uiso R . . . . .
H31 H 1.0632 0.3585 0.7283 0.0477 1.0000 Uiso R . . . . .
H41 H 1.1399 0.4303 0.8197 0.0445 1.0000 Uiso R . . . . .
H51 H 1.0767 0.5034 0.8841 0.0376 1.0000 Uiso R . . . . .
H182 H 0.5601 0.7035 1.1400 0.0868 1.0000 Uiso R . . . . .
H181 H 0.5928 0.7582 1.0937 0.0870 1.0000 Uiso R . . . . .
H183 H 0.5148 0.7201 1.0481 0.0868 1.0000 Uiso R . . . . .
H191 H 0.5661 0.5955 1.0977 0.0759 1.0000 Uiso R . . . . .
H193 H 0.6069 0.5742 1.0284 0.0758 1.0000 Uiso R . . . . .
H192 H 0.5254 0.6101 1.0052 0.0753 1.0000 Uiso R . . . . .
H172 H 0.6851 0.6495 1.1782 0.0821 1.0000 Uiso R . . . . .
H171 H 0.7267 0.7042 1.1364 0.0821 1.0000 Uiso R . . . . .
H173 H 0.7318 0.6326 1.1077 0.0813 1.0000 Uiso R . . . . .
H222 H 0.4400 0.7056 0.8300 0.0708 1.0000 Uiso R . . . . .
H223 H 0.4646 0.6873 0.9256 0.0710 1.0000 Uiso R . . . . .
H221 H 0.4954 0.6469 0.8583 0.0703 1.0000 Uiso R . . . . .
H213 H 0.4936 0.8114 0.8676 0.0917 1.0000 Uiso R . . . . .
H211 H 0.5852 0.8210 0.9096 0.0918 1.0000 Uiso R . . . . .
H212 H 0.5264 0.7943 0.9611 0.0916 1.0000 Uiso R . . . . .
H231 H 0.5250 0.7487 0.7583 0.0688 1.0000 Uiso R . . . . .
H233 H 0.6175 0.7619 0.7987 0.0686 1.0000 Uiso R . . . . .
H232 H 0.5859 0.6912 0.7788 0.0689 1.0000 Uiso R . . . . .
H381 H 1.0449 0.5414 0.6658 0.0231 1.0000 Uiso R . . . . .
H311 H 0.8815 0.6844 0.7593 0.0316 1.0000 Uiso R . . . . .
H321 H 0.9397 0.7538 0.8616 0.0447 1.0000 Uiso R . . . . .
H331 H 1.0747 0.7466 0.9261 0.0711 1.0000 Uiso R . . . . .
H341 H 1.1511 0.6681 0.8919 0.0811 1.0000 Uiso R . . . . .
H351 H 1.0966 0.5979 0.7869 0.0517 1.0000 Uiso R . . . . .
H411 H 1.0444 0.4332 0.5694 0.0277 1.0000 Uiso R . . . . .
H421 H 1.0194 0.3428 0.4887 0.0318 1.0000 Uiso R . . . . .
H431 H 0.8876 0.3147 0.4279 0.0330 1.0000 Uiso R . . . . .
H512 H 0.5067 0.3449 0.3817 0.0628 1.0000 Uiso R . . . . .
H513 H 0.5959 0.3240 0.4130 0.0627 1.0000 Uiso R . . . . .
H511 H 0.5659 0.3534 0.3249 0.0625 1.0000 Uiso R . . . . .
H522 H 0.5218 0.4056 0.5098 0.0564 1.0000 Uiso R . . . . .
H521 H 0.5856 0.4576 0.5350 0.0564 1.0000 Uiso R . . . . .
H523 H 0.6121 0.3875 0.5407 0.0567 1.0000 Uiso R . . . . .
H532 H 0.4682 0.4545 0.3805 0.0620 1.0000 Uiso R . . . . .
H533 H 0.5310 0.5073 0.3948 0.0617 1.0000 Uiso R . . . . .
H531 H 0.5173 0.4667 0.3146 0.0618 1.0000 Uiso R . . . . .
H482 H 0.6687 0.5479 0.2351 0.0565 1.0000 Uiso R . . . . .
H481 H 0.6923 0.5645 0.3293 0.0569 1.0000 Uiso R . . . . .
H483 H 0.6062 0.5382 0.2898 0.0570 1.0000 Uiso R . . . . .
H471 H 0.6514 0.4373 0.1881 0.0624 1.0000 Uiso R . . . . .
H473 H 0.6617 0.3828 0.2542 0.0629 1.0000 Uiso R . . . . .
H472 H 0.5870 0.4279 0.2417 0.0625 1.0000 Uiso R . . . . .
H493 H 0.7841 0.4812 0.2473 0.0499 1.0000 Uiso R . . . . .
H492 H 0.8147 0.4880 0.3446 0.0495 1.0000 Uiso R . . . . .
H491 H 0.7968 0.4224 0.3045 0.0497 1.0000 Uiso R . . . . .
H662 H 0.4042 0.5626 0.1628 0.1288 0.5000 Uiso R . . . . .
H661 H 0.4676 0.5827 0.2433 0.1289 0.5000 Uiso R . . . . .
H663 H 0.3786 0.5705 0.2459 0.1289 0.5000 Uiso R . . . . .
H601 H 1.2169 0.6125 1.0212 0.1491 0.5000 Uiso R . . . . .
H602 H 1.2623 0.5960 1.1132 0.1488 0.5000 Uiso R . . . . .
H603 H 1.1711 0.5772 1.0780 0.1490 0.5000 Uiso R . . . . .
H81 H 1.0102 0.5601 0.9742 0.0303 1.0000 Uiso R . . . . .
H451 H 0.7295 0.3472 0.4749 0.0316 1.0000 Uiso R . . . . .
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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 '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_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . N1 . C7 . 106.2(3) yes
N2 . N1 . Co10 . 104.6(3) yes
C7 . N1 . Co10 . 135.9(3) yes
N1 . N2 . C9 . 110.3(4) yes
N1 . N2 . Co16 . 134.5(3) yes
C9 . N2 . Co16 . 114.8(3) yes
C10 . N3 . C14 . 121.0(4) yes
C10 . N3 . Co16 . 115.4(3) yes
C14 . N3 . Co16 . 123.6(3) yes
N5 . O4 . Co16 . 116.5(3) yes
O4 . N5 . O6 . 112.1(5) yes
O7 . N8 . O9 . 117.5(4) yes
O7 . N8 . Co16 . 119.7(3) yes
O9 . N8 . Co16 . 122.7(3) yes
N8 . O9 . Co10 . 125.2(3) yes
O10 . N11 . O12 . 116.7(4) yes
O10 . N11 . Co16 . 122.2(3) yes
O12 . N11 . Co16 . 120.7(3) yes
N11 . O12 . Co10 . 125.2(3) yes
N14 . O13 . Co10 . 124.0(3) yes
O13 . N14 . O15 . 117.6(3) yes
O13 . N14 . Co1 . 124.0(3) yes
O15 . N14 . Co1 . 118.3(3) yes
N17 . O16 . Co10 . 126.7(3) yes
O16 . N17 . O18 . 117.7(4) yes
O16 . N17 . Co1 . 119.8(3) yes
O18 . N17 . Co1 . 122.3(3) yes
N20 . O19 . Co1 . 116.0(3) yes
O19 . N20 . O21 . 112.1(4) yes
C40 . N22 . C44 . 120.5(4) yes
C40 . N22 . Co1 . 114.9(3) yes
C44 . N22 . Co1 . 124.6(3) yes
N24 . N23 . C39 . 110.4(3) yes
N24 . N23 . Co1 . 134.9(3) yes
C39 . N23 . Co1 . 114.0(3) yes
N23 . N24 . C37 . 106.5(3) yes
N23 . N24 . Co10 . 104.5(2) yes
C37 . N24 . Co10 . 135.5(3) yes
C2 . C1 . C6 . 119.9(5) yes
C2 . C1 . H11 . 119.5 no
C6 . C1 . H11 . 120.5 no
C1 . C2 . C3 . 120.3(5) yes
C1 . C2 . H21 . 118.8 no
C3 . C2 . H21 . 120.9 no
C2 . C3 . C4 . 120.0(5) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 120.0(5) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 121.1(5) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 119.7 no
C1 . C6 . C5 . 118.5(4) yes
C1 . C6 . C7 . 121.7(4) yes
C5 . C6 . C7 . 119.8(4) yes
C6 . C7 . N1 . 122.8(4) yes
C6 . C7 . C8 . 127.9(4) yes
N1 . C7 . C8 . 109.3(4) yes
C7 . C8 . C9 . 105.1(4) yes
C7 . C8 . H81 . 127.2 no
C9 . C8 . H81 . 127.8 no
C8 . C9 . N2 . 109.1(4) yes
C8 . C9 . C10 . 136.5(4) yes
N2 . C9 . C10 . 114.0(4) yes
C9 . C10 . N3 . 112.3(4) yes
C9 . C10 . C11 . 126.4(4) yes
N3 . C10 . C11 . 121.1(4) yes
C10 . C11 . C12 . 118.2(5) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 120.7 no
C11 . C12 . C13 . 120.7(4) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 119.5 no
C12 . C13 . C14 . 119.3(4) yes
C12 . C13 . H131 . 121.0 no
C14 . C13 . H131 . 119.7 no
C13 . C14 . N3 . 119.6(4) yes
C13 . C14 . C15 . 124.2(4) yes
N3 . C14 . C15 . 116.2(4) yes
C14 . C15 . P1 . 109.1(3) yes
C14 . C15 . H152 . 110.4 no
P1 . C15 . H152 . 111.1 no
C14 . C15 . H151 . 108.4 no
P1 . C15 . H151 . 108.7 no
H152 . C15 . H151 . 109.2 no
C17 . C16 . C18 . 105.0(5) yes
C17 . C16 . C19 . 111.8(5) yes
C18 . C16 . C19 . 107.7(5) yes
C17 . C16 . P1 . 109.5(4) yes
C18 . C16 . P1 . 110.5(4) yes
C19 . C16 . P1 . 112.1(4) yes
C16 . C17 . H172 . 108.7 no
C16 . C17 . H171 . 112.1 no
H172 . C17 . H171 . 111.4 no
C16 . C17 . H173 . 103.9 no
H172 . C17 . H173 . 109.2 no
H171 . C17 . H173 . 111.2 no
C16 . C18 . H182 . 106.9 no
C16 . C18 . H181 . 111.3 no
H182 . C18 . H181 . 108.7 no
C16 . C18 . H183 . 110.7 no
H182 . C18 . H183 . 108.8 no
H181 . C18 . H183 . 110.3 no
C16 . C19 . H191 . 107.3 no
C16 . C19 . H193 . 110.7 no
H191 . C19 . H193 . 109.1 no
C16 . C19 . H192 . 110.8 no
H191 . C19 . H192 . 109.7 no
H193 . C19 . H192 . 109.2 no
C21 . C20 . C22 . 111.1(5) yes
C21 . C20 . C23 . 107.8(5) yes
C22 . C20 . C23 . 106.2(4) yes
C21 . C20 . P1 . 111.9(4) yes
C22 . C20 . P1 . 111.7(4) yes
C23 . C20 . P1 . 107.8(4) yes
C20 . C21 . H213 . 108.8 no
C20 . C21 . H211 . 109.6 no
H213 . C21 . H211 . 109.3 no
C20 . C21 . H212 . 109.5 no
H213 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 110.9 no
C20 . C22 . H222 . 106.8 no
C20 . C22 . H223 . 109.9 no
H222 . C22 . H223 . 111.0 no
C20 . C22 . H221 . 107.5 no
H222 . C22 . H221 . 110.0 no
H223 . C22 . H221 . 111.4 no
C20 . C23 . H231 . 106.8 no
C20 . C23 . H233 . 108.1 no
H231 . C23 . H233 . 109.6 no
C20 . C23 . H232 . 109.8 no
H231 . C23 . H232 . 110.7 no
H233 . C23 . H232 . 111.7 no
C32 . C31 . C36 . 120.9(5) yes
C32 . C31 . H311 . 118.9 no
C36 . C31 . H311 . 120.2 no
C31 . C32 . C33 . 120.2(5) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 119.9(5) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 119.9 no
C33 . C34 . C35 . 121.2(6) yes
C33 . C34 . H341 . 120.2 no
C35 . C34 . H341 . 118.6 no
C34 . C35 . C36 . 119.4(5) yes
C34 . C35 . H351 . 121.0 no
C36 . C35 . H351 . 119.6 no
C35 . C36 . C31 . 118.3(4) yes
C35 . C36 . C37 . 118.7(4) yes
C31 . C36 . C37 . 122.9(4) yes
C36 . C37 . N24 . 122.8(4) yes
C36 . C37 . C38 . 127.5(4) yes
N24 . C37 . C38 . 109.6(4) yes
C37 . C38 . C39 . 104.7(4) yes
C37 . C38 . H381 . 127.8 no
C39 . C38 . H381 . 127.6 no
C38 . C39 . N23 . 108.7(4) yes
C38 . C39 . C40 . 136.1(4) yes
N23 . C39 . C40 . 114.8(4) yes
C39 . C40 . N22 . 112.2(4) yes
C39 . C40 . C41 . 126.3(4) yes
N22 . C40 . C41 . 121.4(4) yes
C40 . C41 . C42 . 117.9(4) yes
C40 . C41 . H411 . 120.5 no
C42 . C41 . H411 . 121.5 no
C41 . C42 . C43 . 120.6(4) yes
C41 . C42 . H421 . 119.4 no
C43 . C42 . H421 . 120.0 no
C42 . C43 . C44 . 119.2(4) yes
C42 . C43 . H431 . 121.0 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . N22 . 120.4(4) yes
C43 . C44 . C45 . 123.6(4) yes
N22 . C44 . C45 . 116.0(4) yes
C44 . C45 . P2 . 109.3(3) yes
C44 . C45 . H452 . 112.1 no
P2 . C45 . H452 . 110.7 no
C44 . C45 . H451 . 107.8 no
P2 . C45 . H451 . 107.1 no
H452 . C45 . H451 . 109.8 no
C47 . C46 . C48 . 109.1(4) yes
C47 . C46 . C49 . 106.4(4) yes
C48 . C46 . C49 . 109.2(4) yes
C47 . C46 . P2 . 111.0(3) yes
C48 . C46 . P2 . 111.4(3) yes
C49 . C46 . P2 . 109.6(3) yes
C46 . C47 . H471 . 108.1 no
C46 . C47 . H473 . 109.3 no
H471 . C47 . H473 . 109.5 no
C46 . C47 . H472 . 109.8 no
H471 . C47 . H472 . 110.3 no
H473 . C47 . H472 . 109.7 no
C46 . C48 . H482 . 109.0 no
C46 . C48 . H481 . 111.3 no
H482 . C48 . H481 . 107.5 no
C46 . C48 . H483 . 109.9 no
H482 . C48 . H483 . 109.3 no
H481 . C48 . H483 . 109.8 no
C46 . C49 . H493 . 109.8 no
C46 . C49 . H492 . 109.4 no
H493 . C49 . H492 . 110.0 no
C46 . C49 . H491 . 109.1 no
H493 . C49 . H491 . 109.4 no
H492 . C49 . H491 . 109.0 no
C51 . C50 . C52 . 108.0(4) yes
C51 . C50 . C53 . 109.5(4) yes
C52 . C50 . C53 . 107.5(4) yes
C51 . C50 . P2 . 111.6(3) yes
C52 . C50 . P2 . 108.7(3) yes
C53 . C50 . P2 . 111.4(3) yes
C50 . C51 . H512 . 108.2 no
C50 . C51 . H513 . 110.5 no
H512 . C51 . H513 . 109.2 no
C50 . C51 . H511 . 110.5 no
H512 . C51 . H511 . 108.5 no
H513 . C51 . H511 . 110.0 no
C50 . C52 . H522 . 107.8 no
C50 . C52 . H521 . 110.6 no
H522 . C52 . H521 . 108.6 no
C50 . C52 . H523 . 110.2 no
H522 . C52 . H523 . 109.4 no
H521 . C52 . H523 . 110.2 no
C50 . C53 . H532 . 108.3 no
C50 . C53 . H533 . 111.1 no
H532 . C53 . H533 . 107.7 no
C50 . C53 . H531 . 111.3 no
H532 . C53 . H531 . 109.4 no
H533 . C53 . H531 . 109.1 no
C61 . C60 . H601 . 110.1 no
C61 . C60 . H602 . 108.8 no
H601 . C60 . H602 . 108.8 no
C61 . C60 . H603 . 110.5 no
H601 . C60 . H603 . 109.2 no
H602 . C60 . H603 . 109.5 no
C60 . C61 . N62 . 174.1(18) yes
C67 . C66 . H662 . 108.4 no
C67 . C66 . H661 . 109.6 no
H662 . C66 . H661 . 110.7 no
C67 . C66 . H663 . 108.0 no
H662 . C66 . H663 . 109.9 no
H661 . C66 . H663 . 110.2 no
C66 . C67 . N68 . 174(2) yes
N22 . Co1 . N23 . 81.45(14) yes
N22 . Co1 . N17 . 89.87(15) yes
N23 . Co1 . N17 . 85.79(14) yes
N22 . Co1 . O19 . 85.87(13) yes
N23 . Co1 . O19 . 87.07(13) yes
N17 . Co1 . O19 . 172.17(14) yes
N22 . Co1 . N14 . 176.51(15) yes
N23 . Co1 . N14 . 97.61(15) yes
N17 . Co1 . N14 . 93.42(16) yes
O19 . Co1 . N14 . 90.73(14) yes
N22 . Co1 . P2 . 83.11(10) yes
N23 . Co1 . P2 . 164.19(11) yes
N17 . Co1 . P2 . 97.58(11) yes
O19 . Co1 . P2 . 88.45(9) yes
N14 . Co1 . P2 . 97.60(11) yes
C46 . P2 . C50 . 111.0(2) yes
C46 . P2 . C45 . 103.0(2) yes
C50 . P2 . C45 . 105.3(2) yes
C46 . P2 . Co1 . 116.67(15) yes
C50 . P2 . Co1 . 120.66(15) yes
C45 . P2 . Co1 . 96.49(14) yes
O13 . Co10 . O16 . 81.63(12) yes
O13 . Co10 . N1 . 178.73(13) yes
O16 . Co10 . N1 . 98.37(13) yes
O13 . Co10 . N24 . 87.80(12) yes
O16 . Co10 . N24 . 98.22(12) yes
N1 . Co10 . N24 . 93.45(13) yes
O13 . Co10 . O9 . 90.57(13) yes
O16 . Co10 . O9 . 79.56(12) yes
N1 . Co10 . O9 . 88.19(14) yes
N24 . Co10 . O9 . 177.42(12) yes
O13 . Co10 . O12 . 80.14(12) yes
O16 . Co10 . O12 . 154.59(13) yes
N1 . Co10 . O12 . 99.47(13) yes
N24 . Co10 . O12 . 98.61(13) yes
O9 . Co10 . O12 . 83.07(13) yes
O4 . Co16 . N3 . 85.34(15) yes
O4 . Co16 . N11 . 172.44(17) yes
N3 . Co16 . N11 . 90.71(15) yes
O4 . Co16 . N2 . 86.66(16) yes
N3 . Co16 . N2 . 80.98(15) yes
N11 . Co16 . N2 . 86.35(15) yes
O4 . Co16 . N8 . 90.21(16) yes
N3 . Co16 . N8 . 175.39(16) yes
N11 . Co16 . N8 . 93.58(16) yes
N2 . Co16 . N8 . 97.61(15) yes
O4 . Co16 . P1 . 88.00(12) yes
N3 . Co16 . P1 . 83.27(12) yes
N11 . Co16 . P1 . 97.95(12) yes
N2 . Co16 . P1 . 163.73(11) yes
N8 . Co16 . P1 . 97.78(12) yes
C16 . P1 . C20 . 110.8(2) yes
C16 . P1 . C15 . 103.4(2) yes
C20 . P1 . C15 . 105.4(2) yes
C16 . P1 . Co16 . 116.09(18) yes
C20 . P1 . Co16 . 120.71(16) yes
C15 . P1 . Co16 . 97.05(16) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . N2 . 1.350(5) yes
N1 . C7 . 1.366(6) yes
N1 . Co10 . 2.119(4) yes
N2 . C9 . 1.336(6) yes
N2 . Co16 . 1.932(4) yes
N3 . C10 . 1.346(6) yes
N3 . C14 . 1.360(6) yes
N3 . Co16 . 1.945(4) yes
O4 . N5 . 1.328(6) yes
O4 . Co16 . 1.962(4) yes
N5 . O6 . 1.239(6) yes
O7 . N8 . 1.225(5) yes
N8 . O9 . 1.261(5) yes
N8 . Co16 . 1.914(4) yes
O9 . Co10 . 2.102(3) yes
O10 . N11 . 1.220(5) yes
N11 . O12 . 1.274(5) yes
N11 . Co16 . 1.934(4) yes
O12 . Co10 . 2.102(3) yes
O13 . N14 . 1.256(5) yes
O13 . Co10 . 2.149(3) yes
N14 . O15 . 1.231(5) yes
N14 . Co1 . 1.914(4) yes
O16 . N17 . 1.265(4) yes
O16 . Co10 . 2.135(3) yes
N17 . O18 . 1.225(5) yes
N17 . Co1 . 1.927(4) yes
O19 . N20 . 1.318(5) yes
O19 . Co1 . 1.916(3) yes
N20 . O21 . 1.219(5) yes
N22 . C40 . 1.358(5) yes
N22 . C44 . 1.345(5) yes
N22 . Co1 . 1.945(3) yes
N23 . N24 . 1.348(4) yes
N23 . C39 . 1.340(5) yes
N23 . Co1 . 1.933(3) yes
N24 . C37 . 1.364(5) yes
N24 . Co10 . 2.115(4) yes
C1 . C2 . 1.397(7) yes
C1 . C6 . 1.395(6) yes
C1 . H11 . 0.919 no
C2 . C3 . 1.382(8) yes
C2 . H21 . 0.932 no
C3 . C4 . 1.375(8) yes
C3 . H31 . 0.938 no
C4 . C5 . 1.382(7) yes
C4 . H41 . 0.949 no
C5 . C6 . 1.394(7) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.478(6) yes
C7 . C8 . 1.395(6) yes
C8 . C9 . 1.371(6) yes
C8 . H81 . 0.927 no
C9 . C10 . 1.461(6) yes
C10 . C11 . 1.387(6) yes
C11 . C12 . 1.376(7) yes
C11 . H111 . 0.908 no
C12 . C13 . 1.382(7) yes
C12 . H121 . 0.922 no
C13 . C14 . 1.387(6) yes
C13 . H131 . 0.933 no
C14 . C15 . 1.499(7) yes
C15 . P1 . 1.828(5) yes
C15 . H152 . 0.964 no
C15 . H151 . 0.978 no
C16 . C17 . 1.543(8) yes
C16 . C18 . 1.565(8) yes
C16 . C19 . 1.521(8) yes
C16 . P1 . 1.892(5) yes
C17 . H172 . 0.981 no
C17 . H171 . 0.969 no
C17 . H173 . 0.988 no
C18 . H182 . 0.965 no
C18 . H181 . 0.971 no
C18 . H183 . 0.962 no
C19 . H191 . 0.943 no
C19 . H193 . 0.956 no
C19 . H192 . 0.952 no
C20 . C21 . 1.512(7) yes
C20 . C22 . 1.527(7) yes
C20 . C23 . 1.541(7) yes
C20 . P1 . 1.883(5) yes
C21 . H213 . 0.958 no
C21 . H211 . 0.960 no
C21 . H212 . 0.952 no
C22 . H222 . 0.955 no
C22 . H223 . 0.963 no
C22 . H221 . 0.968 no
C23 . H231 . 0.963 no
C23 . H233 . 0.974 no
C23 . H232 . 0.975 no
C31 . C32 . 1.378(6) yes
C31 . C36 . 1.389(7) yes
C31 . H311 . 0.940 no
C32 . C33 . 1.371(8) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.363(9) yes
C33 . H331 . 0.914 no
C34 . C35 . 1.385(8) yes
C34 . H341 . 0.923 no
C35 . C36 . 1.404(7) yes
C35 . H351 . 0.943 no
C36 . C37 . 1.471(6) yes
C37 . C38 . 1.397(6) yes
C38 . C39 . 1.388(6) yes
C38 . H381 . 0.924 no
C39 . C40 . 1.452(6) yes
C40 . C41 . 1.377(6) yes
C41 . C42 . 1.384(6) yes
C41 . H411 . 0.934 no
C42 . C43 . 1.382(7) yes
C42 . H421 . 0.933 no
C43 . C44 . 1.380(6) yes
C43 . H431 . 0.899 no
C44 . C45 . 1.508(6) yes
C45 . P2 . 1.842(4) yes
C45 . H452 . 0.934 no
C45 . H451 . 0.969 no
C46 . C47 . 1.534(6) yes
C46 . C48 . 1.531(7) yes
C46 . C49 . 1.537(7) yes
C46 . P2 . 1.897(5) yes
C47 . H471 . 0.969 no
C47 . H473 . 0.965 no
C47 . H472 . 0.961 no
C48 . H482 . 0.969 no
C48 . H481 . 0.953 no
C48 . H483 . 0.956 no
C49 . H493 . 0.960 no
C49 . H492 . 0.959 no
C49 . H491 . 0.949 no
C50 . C51 . 1.533(6) yes
C50 . C52 . 1.534(7) yes
C50 . C53 . 1.524(7) yes
C50 . P2 . 1.891(5) yes
C51 . H512 . 0.957 no
C51 . H513 . 0.946 no
C51 . H511 . 0.950 no
C52 . H522 . 0.946 no
C52 . H521 . 0.953 no
C52 . H523 . 0.954 no
C53 . H532 . 0.947 no
C53 . H533 . 0.957 no
C53 . H531 . 0.951 no
C60 . C61 . 1.49(2) yes
C60 . H601 . 0.953 no
C60 . H602 . 0.976 no
C60 . H603 . 0.956 no
C61 . N62 . 1.16(2) yes
C66 . C67 . 1.390(18) yes
C66 . H662 . 0.944 no
C66 . H661 . 0.949 no
C66 . H663 . 0.945 no
C67 . N68 . 1.115(17) yes
Co1 . P2 . 2.3200(12) yes
Co16 . P1 . 2.3068(13) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 . H11 . O16 . 142 0.92 2.47 3.242(9) yes
C19 . H193 . O4 . 131 0.96 2.39 3.100(9) yes
C17 . H173 . O4 . 144 0.99 2.12 2.977(9) yes
C22 . H221 . O7 . 151 0.97 2.37 3.252(9) yes
C21 . H211 . O15 3_565 135 0.96 2.56 3.315(9) yes
C23 . H233 . O10 . 129 0.97 2.42 3.117(9) yes
C31 . H311 . O12 . 154 0.94 2.33 3.197(9) yes
C41 . H411 . O21 2_766 124 0.93 2.60 3.209(9) yes
C43 . H431 . N62 4_746 166 0.90 2.45 3.333(9) yes
C52 . H523 . O18 . 134 0.95 2.40 3.146(9) yes
C53 . H533 . O15 . 144 0.96 2.44 3.261(9) yes
C48 . H481 . O19 . 132 0.95 2.39 3.111(9) yes
C49 . H492 . O19 . 138 0.96 2.22 3.001(9) yes
C60 . H602 . C67 1_656 138 0.98 2.56 3.348(9) yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O19 Co1 P2 C45 109.49(19) . . . . no
O19 Co1 P2 C46 1.3(2) . . . . no
O19 Co1 P2 C50 -138.41(19) . . . . no
N14 Co1 P2 C45 -159.99(19) . . . . no
N14 Co1 P2 C46 91.9(2) . . . . no
N14 Co1 P2 C50 -47.9(2) . . . . no
N17 Co1 P2 C45 -65.48(19) . . . . no
N17 Co1 P2 C46 -173.6(2) . . . . no
N17 Co1 P2 C50 46.6(2) . . . . no
N22 Co1 P2 C45 23.43(19) . . . . no
N22 Co1 P2 C46 -84.7(2) . . . . no
N22 Co1 P2 C50 135.54(19) . . . . no
N23 Co1 N22 C40 -12.0(3) . . . . no
P2 Co1 N22 C44 -14.7(3) . . . . no
O19 Co1 N22 C44 -103.6(3) . . . . no
N17 Co1 N22 C44 83.0(4) . . . . no
N23 Co1 N22 C44 168.8(4) . . . . no
N22 Co1 O19 N20 -141.5(3) . . . . no
N23 Co1 O19 N20 -59.8(3) . . . . no
N23 Co1 N17 O16 57.6(3) . . . . no
P2 Co1 N17 O18 47.9(3) . . . . no
P2 Co1 N14 O13 154.4(3) . . . . no
O19 Co1 N14 O13 -117.1(3) . . . . no
N17 Co1 N14 O13 56.3(3) . . . . no
N23 Co1 N14 O13 -29.9(3) . . . . no
O19 Co1 N23 N24 98.2(4) . . . . no
N14 Co1 N23 N24 7.9(4) . . . . no
N17 Co1 N23 N24 -85.0(4) . . . . no
N22 Co1 N23 N24 -175.5(4) . . . . no
O19 Co1 N23 C39 -71.4(3) . . . . no
N14 Co1 N23 C39 -161.7(3) . . . . no
N17 Co1 N23 C39 105.4(3) . . . . no
N22 Co1 N23 C39 14.9(3) . . . . no
N22 Co1 N17 O16 139.0(3) . . . . no
P2 Co1 N14 O15 -28.1(3) . . . . no
P2 Co1 N22 C40 164.6(3) . . . . no
N14 Co1 N17 O18 146.0(3) . . . . no
N22 Co1 N17 O18 -35.1(3) . . . . no
N23 Co1 N17 O18 -116.6(3) . . . . no
P2 Co1 O19 N20 135.4(3) . . . . no
N14 Co1 O19 N20 37.8(3) . . . . no
N14 Co1 N17 O16 -39.8(3) . . . . no
N23 Co1 N14 O15 147.6(3) . . . . no
O19 Co1 N22 C40 75.7(3) . . . . no
N17 Co1 N22 C40 -97.7(3) . . . . no
P2 Co1 N17 O16 -138.0(3) . . . . no
O19 Co1 N14 O15 60.5(3) . . . . no
N17 Co1 N14 O15 -126.2(3) . . . . no
O16 Co10 O13 N14 -42.5(3) . . . . no
O16 Co10 N24 C37 -116.7(4) . . . . no
N24 Co10 O13 N14 56.1(3) . . . . no
O12 Co10 N1 N2 18.1(3) . . . . no
N24 Co10 O16 N17 -26.7(3) . . . . no
O16 Co10 N1 N2 -143.7(2) . . . . no
N24 Co10 N1 N2 117.4(2) . . . . no
O9 Co10 N1 N2 -64.6(2) . . . . no
O9 Co10 O16 N17 152.0(3) . . . . no
N1 Co10 N24 C37 -17.8(4) . . . . no
N1 Co10 O12 N11 -28.1(3) . . . . no
N24 Co10 O12 N11 -123.1(3) . . . . no
N1 Co10 O16 N17 -121.5(3) . . . . no
O12 Co10 O9 N8 -43.7(3) . . . . no
O9 Co10 N1 C7 162.5(4) . . . . no
O13 Co10 N24 C37 162.1(4) . . . . no
O13 Co10 O12 N11 150.6(3) . . . . no
O16 Co10 O12 N11 105.9(4) . . . . no
O9 Co10 O12 N11 58.8(3) . . . . no
O13 Co10 O16 N17 59.8(3) . . . . no
O9 Co10 O13 N14 -121.9(3) . . . . no
O12 Co10 O13 N14 155.2(3) . . . . no
N1 Co10 N24 N23 115.3(2) . . . . no
O12 Co10 N24 C37 82.4(4) . . . . no
O12 Co10 N1 C7 -114.8(4) . . . . no
O12 Co10 O16 N17 104.3(4) . . . . no
O16 Co10 N1 C7 83.4(4) . . . . no
O12 Co10 N24 N23 -144.6(2) . . . . no
O16 Co10 N24 N23 16.3(2) . . . . no
O13 Co10 N24 N23 -64.9(2) . . . . no
O16 Co10 O9 N8 155.0(3) . . . . no
N1 Co10 O9 N8 56.1(3) . . . . no
N24 Co10 N1 C7 -15.5(4) . . . . no
O13 Co10 O9 N8 -123.7(3) . . . . no
N3 Co16 N2 C9 14.4(3) . . . . no
N11 Co16 P1 C15 -66.30(19) . . . . no
O4 Co16 N2 C9 -71.5(3) . . . . no
N11 Co16 P1 C20 46.4(2) . . . . no
O4 Co16 N3 C14 -102.3(3) . . . . no
N8 Co16 N2 C9 -161.2(3) . . . . no
N8 Co16 P1 C20 -48.4(2) . . . . no
P1 Co16 N3 C14 -13.8(3) . . . . no
N8 Co16 O4 N5 43.4(4) . . . . no
N11 Co16 P1 C16 -175.1(2) . . . . no
O4 Co16 P1 C15 109.02(19) . . . . no
P1 Co16 O4 N5 141.1(4) . . . . no
N3 Co16 P1 C20 136.2(2) . . . . no
N8 Co16 P1 C15 -161.07(19) . . . . no
N8 Co16 P1 C16 90.2(2) . . . . no
N2 Co16 N8 O7 144.7(3) . . . . no
N11 Co16 N8 O7 -128.5(3) . . . . no
P1 Co16 N8 O9 153.2(3) . . . . no
O4 Co16 N8 O9 -118.8(3) . . . . no
N2 Co16 N8 O9 -32.1(3) . . . . no
N11 Co16 N8 O9 54.7(3) . . . . no
O4 Co16 N3 C10 74.7(3) . . . . no
N2 Co16 N3 C10 -12.7(3) . . . . no
N3 Co16 O4 N5 -135.5(4) . . . . no
N11 Co16 N2 C9 105.6(3) . . . . no
P1 Co16 N11 O10 48.8(3) . . . . no
O4 Co16 P1 C16 0.3(2) . . . . no
P1 Co16 N3 C10 163.2(3) . . . . no
N11 Co16 N2 N1 -82.5(4) . . . . no
N8 Co16 N11 O10 147.2(3) . . . . no
N11 Co16 N3 C10 -98.9(3) . . . . no
N8 Co16 N11 O12 -39.7(3) . . . . no
O4 Co16 N2 N1 100.4(4) . . . . no
N2 Co16 N3 C14 170.4(4) . . . . no
N11 Co16 N3 C14 84.1(3) . . . . no
N3 Co16 N11 O10 -34.5(3) . . . . no
O4 Co16 N8 O7 58.0(3) . . . . no
O4 Co16 P1 C20 -138.3(2) . . . . no
N2 Co16 O4 N5 -54.3(4) . . . . no
N8 Co16 N2 N1 10.7(4) . . . . no
N3 Co16 N11 O12 138.6(3) . . . . no
N2 Co16 N11 O10 -115.4(3) . . . . no
P1 Co16 N8 O7 -30.0(3) . . . . no
N3 Co16 P1 C15 23.46(18) . . . . no
N3 Co16 P1 C16 -85.3(2) . . . . no
N3 Co16 N2 N1 -173.8(4) . . . . no
N2 Co16 N11 O12 57.7(3) . . . . no
P1 Co16 N11 O12 -138.1(3) . . . . no
C15 P1 C16 C17 -45.0(4) . . . . no
Co16 P1 C16 C18 175.1(3) . . . . no
C20 P1 C16 C17 -157.5(3) . . . . no
C15 P1 C16 C18 70.2(4) . . . . no
C16 P1 C20 C23 -164.2(3) . . . . no
Co16 P1 C16 C19 -64.7(4) . . . . no
C15 P1 C20 C23 84.5(4) . . . . no
C15 P1 C20 C21 -33.8(4) . . . . no
Co16 P1 C20 C22 92.6(4) . . . . no
C20 P1 C16 C19 77.8(4) . . . . no
Co16 P1 C20 C21 -142.0(3) . . . . no
Co16 P1 C16 C17 60.0(4) . . . . no
Co16 P1 C20 C23 -23.7(4) . . . . no
C15 P1 C16 C19 -169.6(4) . . . . no
Co16 P1 C15 C14 -32.8(3) . . . . no
C16 P1 C20 C22 -47.9(4) . . . . no
C16 P1 C15 C14 86.2(4) . . . . no
C20 P1 C15 C14 -157.4(3) . . . . no
C15 P1 C20 C22 -159.2(4) . . . . no
C16 P1 C20 C21 77.5(4) . . . . no
C20 P1 C16 C18 -42.4(4) . . . . no
Co1 P2 C46 C48 -63.4(4) . . . . no
C46 P2 C50 C53 -46.1(4) . . . . no
C45 P2 C50 C51 -34.0(4) . . . . no
C45 P2 C50 C53 -156.9(3) . . . . no
C46 P2 C50 C51 76.8(4) . . . . no
C45 P2 C46 C47 70.4(4) . . . . no
C50 P2 C45 C44 -156.6(3) . . . . no
Co1 P2 C50 C53 95.8(3) . . . . no
C46 P2 C45 C44 87.1(4) . . . . no
C45 P2 C46 C49 -46.7(3) . . . . no
C45 P2 C46 C48 -167.7(3) . . . . no
C50 P2 C46 C47 -41.9(4) . . . . no
Co1 P2 C46 C49 57.6(3) . . . . no
Co1 P2 C46 C47 174.7(3) . . . . no
C46 P2 C50 C52 -164.2(3) . . . . no
Co1 P2 C45 C44 -32.3(3) . . . . no
Co1 P2 C50 C52 -22.4(3) . . . . no
Co1 P2 C50 C51 -141.4(3) . . . . no
C50 P2 C46 C48 80.1(4) . . . . no
C50 P2 C46 C49 -159.0(3) . . . . no
C45 P2 C50 C52 85.0(3) . . . . no
Co16 O4 N5 O6 176.3(4) . . . . no
Co10 O9 N8 O7 175.5(3) . . . . no
Co10 O9 N8 Co16 -7.6(5) . . . . no
Co10 O12 N11 O10 154.9(3) . . . . no
Co10 O12 N11 Co16 -18.6(5) . . . . no
Co10 O13 N14 O15 173.8(3) . . . . no
Co10 O13 N14 Co1 -8.7(4) . . . . no
Co10 O16 N17 O18 154.9(3) . . . . no
Co10 O16 N17 Co1 -19.5(4) . . . . no
Co1 O19 N20 O21 176.9(3) . . . . no
Co10 N1 C7 C8 131.6(4) . . . . no
Co10 N1 N2 C9 -146.1(3) . . . . no
C7 N1 N2 C9 1.8(5) . . . . no
Co10 N1 C7 C6 -47.6(6) . . . . no
N2 N1 C7 C8 -0.9(5) . . . . no
N2 N1 C7 C6 180.0(4) . . . . no
Co10 N1 N2 Co16 41.7(4) . . . . no
C7 N1 N2 Co16 -170.4(3) . . . . no
Co16 N2 C9 C10 -13.6(5) . . . . no
Co16 N2 C9 C8 171.8(3) . . . . no
N1 N2 C9 C8 -2.0(5) . . . . no
N1 N2 C9 C10 172.6(4) . . . . no
C10 N3 C14 C15 176.8(4) . . . . no
C14 N3 C10 C11 1.3(7) . . . . no
Co16 N3 C10 C11 -175.8(4) . . . . no
C10 N3 C14 C13 -1.8(7) . . . . no
Co16 N3 C10 C9 8.8(5) . . . . no
C14 N3 C10 C9 -174.2(4) . . . . no
Co16 N3 C14 C13 175.0(3) . . . . no
Co16 N3 C14 C15 -6.4(5) . . . . no
C40 N22 C44 C45 175.7(4) . . . . no
Co1 N22 C44 C45 -5.0(5) . . . . no
C44 N22 C40 C41 2.5(6) . . . . no
Co1 N22 C44 C43 176.9(3) . . . . no
Co1 N22 C40 C39 7.0(4) . . . . no
Co1 N22 C40 C41 -176.9(3) . . . . no
C40 N22 C44 C43 -2.4(6) . . . . no
C44 N22 C40 C39 -173.7(4) . . . . no
Co1 N23 N24 Co10 44.3(4) . . . . no
Co1 N23 N24 C37 -168.0(3) . . . . no
N24 N23 C39 C38 -1.9(4) . . . . no
N24 N23 C39 C40 172.5(3) . . . . no
Co1 N23 C39 C40 -15.3(4) . . . . no
C39 N23 N24 Co10 -145.8(3) . . . . no
C39 N23 N24 C37 1.9(4) . . . . no
Co1 N23 C39 C38 170.3(2) . . . . no
Co10 N24 C37 C38 131.2(3) . . . . no
N23 N24 C37 C36 -179.9(4) . . . . no
Co10 N24 C37 C36 -47.5(6) . . . . no
N23 N24 C37 C38 -1.2(4) . . . . no
C2 C1 C6 C7 177.1(4) . . . . no
C6 C1 C2 C3 0.5(7) . . . . no
C2 C1 C6 C5 -2.6(7) . . . . no
C1 C2 C3 C4 1.4(7) . . . . no
C2 C3 C4 C5 -1.2(7) . . . . no
C3 C4 C5 C6 -1.0(7) . . . . no
C4 C5 C6 C1 2.9(7) . . . . no
C4 C5 C6 C7 -176.9(4) . . . . no
C1 C6 C7 N1 -20.6(7) . . . . no
C1 C6 C7 C8 160.4(5) . . . . no
C5 C6 C7 N1 159.2(4) . . . . no
C5 C6 C7 C8 -19.8(7) . . . . no
C6 C7 C8 C9 178.8(5) . . . . no
N1 C7 C8 C9 -0.3(5) . . . . no
C7 C8 C9 C10 -171.5(5) . . . . no
C7 C8 C9 N2 1.4(5) . . . . no
C8 C9 C10 C11 0.6(9) . . . . no
C8 C9 C10 N3 175.7(5) . . . . no
N2 C9 C10 N3 3.1(6) . . . . no
N2 C9 C10 C11 -172.1(4) . . . . no
N3 C10 C11 C12 0.7(7) . . . . no
C9 C10 C11 C12 175.5(5) . . . . no
C10 C11 C12 C13 -2.2(7) . . . . no
C11 C12 C13 C14 1.7(7) . . . . no
C12 C13 C14 N3 0.3(7) . . . . no
C12 C13 C14 C15 -178.2(4) . . . . no
C13 C14 C15 P1 -152.6(4) . . . . no
N3 C14 C15 P1 28.9(5) . . . . no
C32 C31 C36 C37 178.7(4) . . . . no
C32 C31 C36 C35 -1.1(7) . . . . no
C36 C31 C32 C33 0.5(8) . . . . no
C31 C32 C33 C34 -0.9(9) . . . . no
C32 C33 C34 C35 2.1(10) . . . . no
C33 C34 C35 C36 -2.8(9) . . . . no
C34 C35 C36 C31 2.3(8) . . . . no
C34 C35 C36 C37 -177.6(5) . . . . no
C35 C36 C37 N24 164.5(4) . . . . no
C35 C36 C37 C38 -14.0(7) . . . . no
C31 C36 C37 N24 -15.3(7) . . . . no
C31 C36 C37 C38 166.2(4) . . . . no
N24 C37 C38 C39 0.1(4) . . . . no
C36 C37 C38 C39 178.7(4) . . . . no
C37 C38 C39 N23 1.0(4) . . . . no
C37 C38 C39 C40 -171.6(4) . . . . no
C38 C39 C40 C41 1.8(7) . . . . no
N23 C39 C40 C41 -170.5(4) . . . . no
C38 C39 C40 N22 177.7(4) . . . . no
N23 C39 C40 N22 5.4(5) . . . . no
N22 C40 C41 C42 -1.0(6) . . . . no
C39 C40 C41 C42 174.6(4) . . . . no
C40 C41 C42 C43 -0.6(7) . . . . no
C41 C42 C43 C44 0.7(7) . . . . no
C42 C43 C44 N22 0.8(7) . . . . no
C42 C43 C44 C45 -177.1(4) . . . . no
C43 C44 C45 P2 -154.2(4) . . . . no
N22 C44 C45 P2 27.9(5) . . . . no
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 0.299 0.711 -0.104 100 15 ' '
2 0.423 0.527 0.014 6 0 ' '
3 0.583 0.463 -0.012 9 0 ' '
4 0.703 0.285 0.106 98 15 ' '
5 0.299 0.789 0.396 100 15 ' '
6 0.583 0.037 0.488 9 0 ' '
7 0.703 0.215 0.606 98 15 ' '
8 0.423 0.973 0.514 6 0 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-5 1 3 x .
-6 2 2 x .
-6 0 4 x .
-6 1 3 x .
-10 0 8 x .
2 2 0 x .
-1 2 1 x .
0 3 1 x .
-2 3 1 x .
