#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014843.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_7014843
loop_
_publ_author_name
'Constable, Edwin C.'
'Harris, Kate'
'Housecroft, Catherine E.'
'Neuburger, Markus'
_publ_section_title
;
 When is a metallopolymer not a metallopolymer? When it is a
 metallomacrocycle.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1524
_journal_page_last               1534
_journal_paper_doi               10.1039/c0dt01216e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C84 H88 Co2 N12 O14, 6(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C96 H106 Co2 F36 N18 O14 P6'
_chemical_formula_weight         2723.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-11-30
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 96.660(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8008(4)
_cell_length_b                   20.2110(7)
_cell_length_c                   24.1339(8)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    123
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     5717.2(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86390
_diffrn_reflns_theta_full        30.034
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.699
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.005520
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.395 0.389 0.183
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0626
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                8526
_reflns_number_total             16708
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.82
_oxford_diffrn_Wilson_scale      310.25
_oxford_refine_ls_r_factor_ref   0.0612
_oxford_refine_ls_scale          0.06306(10)
_oxford_reflns_number_all        16668
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'kh437ox_123k_0m in P2(1)/n'
_cod_data_source_file            C0DT01216E.TXT
_cod_data_source_block           kh437
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7014843
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Co1 Co 0.37051(4) 0.68152(2) 0.377749(19) 0.0184 1.0000 Uani . . . . . . .
N1 N 0.4287(2) 0.72938(14) 0.31741(12) 0.0221 1.0000 Uani . . . . . . .
N2 N 0.4767(2) 0.61921(14) 0.36065(12) 0.0204 1.0000 Uani . . . . . . .
N3 N 0.3373(2) 0.61394(15) 0.43034(12) 0.0213 1.0000 Uani . . . . . . .
N4 N 0.7563(2) 0.35171(15) 0.67305(12) 0.0220 1.0000 Uani . . . . . . .
N5 N 0.7372(2) 0.25670(14) 0.60641(12) 0.0201 1.0000 Uani . . . . . . .
N6 N 0.5334(2) 0.26820(14) 0.56641(12) 0.0213 1.0000 Uani . . . . . . .
O1 O 0.6972(2) 0.47778(13) 0.32035(12) 0.0311 1.0000 Uani . . . . . . .
O2 O 0.9461(3) 0.43802(16) 0.30168(13) 0.0433 1.0000 Uani . . . . . . .
O3 O 1.1087(2) 0.36426(15) 0.36940(13) 0.0376 1.0000 Uani . . . . . . .
O4 O 1.2108(3) 0.23763(15) 0.37166(12) 0.0366 1.0000 Uani . . . . . . .
O5 O 1.2143(3) 0.10150(15) 0.40476(12) 0.0363 1.0000 Uani . . . . . . .
O6 O 1.1418(3) 0.08256(14) 0.51196(12) 0.0366 1.0000 Uani . . . . . . .
O7 O 0.9673(2) 0.11960(14) 0.56984(13) 0.0354 1.0000 Uani . . . . . . .
C1 C 0.3956(3) 0.78903(19) 0.29749(15) 0.0256 1.0000 Uani . . . . . . .
C2 C 0.4379(3) 0.8155(2) 0.25105(16) 0.0313 1.0000 Uani . . . . . . .
C3 C 0.5153(4) 0.7802(2) 0.22460(18) 0.0351 1.0000 Uani . . . . . . .
C4 C 0.5523(3) 0.7191(2) 0.24540(17) 0.0320 1.0000 Uani . . . . . . .
C5 C 0.5084(3) 0.69488(18) 0.29214(15) 0.0249 1.0000 Uani . . . . . . .
C6 C 0.5372(3) 0.63060(17) 0.31790(14) 0.0213 1.0000 Uani . . . . . . .
C7 C 0.6125(3) 0.58504(18) 0.30141(15) 0.0244 1.0000 Uani . . . . . . .
C8 C 0.6254(3) 0.52557(17) 0.33100(15) 0.0232 1.0000 Uani . . . . . . .
C9 C 0.5591(3) 0.51310(17) 0.37459(14) 0.0223 1.0000 Uani . . . . . . .
C10 C 0.4840(3) 0.56106(17) 0.38809(14) 0.0213 1.0000 Uani . . . . . . .
C11 C 0.3996(3) 0.55713(17) 0.42784(14) 0.0220 1.0000 Uani . . . . . . .
C12 C 0.3786(3) 0.50170(18) 0.45853(16) 0.0274 1.0000 Uani . . . . . . .
C13 C 0.2907(3) 0.5039(2) 0.49206(16) 0.0290 1.0000 Uani . . . . . . .
C14 C 0.2288(3) 0.5611(2) 0.49503(16) 0.0295 1.0000 Uani . . . . . . .
C15 C 0.2545(3) 0.6157(2) 0.46379(15) 0.0265 1.0000 Uani . . . . . . .
C16 C 0.7582(4) 0.4862(2) 0.27188(17) 0.0337 1.0000 Uani . . . . . . .
C17 C 0.8387(4) 0.4289(2) 0.2691(2) 0.0416 1.0000 Uani . . . . . . .
C18 C 0.9417(4) 0.4310(3) 0.35959(19) 0.0446 1.0000 Uani . . . . . . .
C19 C 1.0628(4) 0.4246(2) 0.3876(2) 0.0421 1.0000 Uani . . . . . . .
C20 C 1.2223(3) 0.3530(2) 0.39302(18) 0.0358 1.0000 Uani . . . . . . .
C21 C 1.2706(4) 0.2965(2) 0.36338(18) 0.0353 1.0000 Uani . . . . . . .
C22 C 1.2454(4) 0.1844(2) 0.33883(17) 0.0385 1.0000 Uani . . . . . . .
C23 C 1.1800(4) 0.1235(2) 0.34988(18) 0.0416 1.0000 Uani . . . . . . .
C24 C 1.1487(4) 0.0463(2) 0.4191(2) 0.0420 1.0000 Uani . . . . . . .
C25 C 1.1795(4) 0.0302(2) 0.47922(19) 0.0391 1.0000 Uani . . . . . . .
C26 C 1.1449(4) 0.0664(2) 0.56847(18) 0.0376 1.0000 Uani . . . . . . .
C27 C 1.0848(3) 0.1207(2) 0.59587(18) 0.0363 1.0000 Uani . . . . . . .
C28 C 0.7587(3) 0.40764(19) 0.70361(16) 0.0294 1.0000 Uani . . . . . . .
C29 C 0.8562(4) 0.4281(2) 0.73615(18) 0.0382 1.0000 Uani . . . . . . .
C30 C 0.9527(3) 0.3900(2) 0.73881(18) 0.0382 1.0000 Uani . . . . . . .
C31 C 0.9511(3) 0.3320(2) 0.70810(16) 0.0310 1.0000 Uani . . . . . . .
C32 C 0.8530(3) 0.31460(19) 0.67421(14) 0.0238 1.0000 Uani . . . . . . .
C33 C 0.8420(3) 0.25884(18) 0.63483(15) 0.0243 1.0000 Uani . . . . . . .
C34 C 0.9243(3) 0.21388(19) 0.62434(16) 0.0270 1.0000 Uani . . . . . . .
C35 C 0.8967(3) 0.16640(18) 0.58408(16) 0.0276 1.0000 Uani . . . . . . .
C36 C 0.7867(3) 0.16496(18) 0.55374(17) 0.0271 1.0000 Uani . . . . . . .
C37 C 0.7089(3) 0.21099(18) 0.56635(15) 0.0233 1.0000 Uani . . . . . . .
C38 C 0.5882(3) 0.21808(18) 0.54255(15) 0.0247 1.0000 Uani . . . . . . .
C39 C 0.5328(3) 0.1776(2) 0.50216(16) 0.0322 1.0000 Uani . . . . . . .
C40 C 0.4173(4) 0.1867(2) 0.48645(17) 0.0375 1.0000 Uani . . . . . . .
C41 C 0.3617(3) 0.2363(2) 0.51092(18) 0.0345 1.0000 Uani . . . . . . .
C42 C 0.4220(3) 0.27705(19) 0.55041(16) 0.0284 1.0000 Uani . . . . . . .
N7 N 0.5323(3) 0.35747(19) 0.44526(18) 0.0451 1.0000 Uani D U . . . . .
C43 C 0.5686(4) 0.3344(2) 0.4081(2) 0.0410 1.0000 Uani D U . . . . .
C44 C 0.6122(5) 0.3072(3) 0.3597(2) 0.0577 1.0000 Uani D U . . . . .
N8 N 0.8571(4) 0.3040(3) 0.4469(2) 0.0696 1.0000 Uani D U . . . . .
C45 C 0.9234(4) 0.2636(2) 0.44969(19) 0.0431 1.0000 Uani D U . . . . .
C46 C 1.0084(4) 0.2119(3) 0.4524(2) 0.0512 1.0000 Uani D U . . . . .
N9 N 0.440(2) 0.9766(14) 0.3714(8) 0.1315 0.462(11) Uani D U P . . . .
C47 C 0.4726(15) 0.9878(11) 0.4172(7) 0.1102 0.462(11) Uani D U P . . . .
C48 C 0.5038(14) 0.9978(11) 0.4746(6) 0.0985 0.462(11) Uani D U P . . . .
N10 N 0.5528(9) 0.8866(5) 0.3763(4) 0.0744 0.538(11) Uani D U P . . . .
C49 C 0.4984(10) 0.9339(6) 0.3801(4) 0.0687 0.538(11) Uani D U P . . . .
C50 C 0.4293(17) 0.9935(9) 0.3811(7) 0.0811 0.538(11) Uani D U P . . . .
P1 P 0.38419(10) 0.41524(5) 0.24051(4) 0.0325 1.0000 Uani . . . . . . .
F1 F 0.4052(2) 0.49351(12) 0.24145(12) 0.0473 1.0000 Uani . . . . . . .
F2 F 0.3629(3) 0.33691(12) 0.23940(11) 0.0461 1.0000 Uani . . . . . . .
F3 F 0.5125(3) 0.40291(16) 0.22888(17) 0.0704 1.0000 Uani . . . . . . .
F4 F 0.3431(4) 0.41828(16) 0.17608(13) 0.0790 1.0000 Uani . . . . . . .
F5 F 0.2564(3) 0.42674(15) 0.25333(16) 0.0653 1.0000 Uani . . . . . . .
F6 F 0.4235(3) 0.41149(14) 0.30566(11) 0.0567 1.0000 Uani . . . . . . .
P2 P 1.11948(9) 0.36719(5) 0.57957(5) 0.0317 1.0000 Uani . . . . . . .
F7 F 1.1576(3) 0.30050(15) 0.61141(15) 0.0636 1.0000 Uani . . . . . . .
F8 F 1.0838(2) 0.43426(15) 0.54771(13) 0.0557 1.0000 Uani . . . . . . .
F9 F 0.9896(2) 0.34810(17) 0.57948(13) 0.0556 1.0000 Uani . . . . . . .
F10 F 1.1184(3) 0.40300(17) 0.63820(12) 0.0574 1.0000 Uani . . . . . . .
F11 F 1.2520(2) 0.38646(13) 0.58045(11) 0.0414 1.0000 Uani . . . . . . .
F12 F 1.1266(3) 0.33138(19) 0.52173(14) 0.0703 1.0000 Uani . . . . . . .
P3 P 0.72815(12) 0.11080(7) 0.35828(6) 0.0534 1.0000 Uani . . . . . . .
F13 F 0.7842(4) 0.1815(2) 0.3705(3) 0.1255 1.0000 Uani . . . . . . .
F14 F 0.6732(3) 0.04103(15) 0.34094(13) 0.0559 1.0000 Uani . . . . . . .
F15 F 0.7110(2) 0.13207(18) 0.29384(16) 0.0693 1.0000 Uani . . . . . . .
F16 F 0.6025(3) 0.13862(18) 0.36481(14) 0.0680 1.0000 Uani . . . . . . .
F17 F 0.7446(5) 0.0897(3) 0.42117(15) 0.1290 1.0000 Uani . . . . . . .
F18 F 0.8515(3) 0.08311(18) 0.34908(19) 0.0816 1.0000 Uani . . . . . . .
H11 H 0.3424 0.8131 0.3150 0.0333 1.0000 Uiso R . . . . . .
H21 H 0.4134 0.8570 0.2373 0.0400 1.0000 Uiso R . . . . . .
H31 H 0.5431 0.7976 0.1931 0.0431 1.0000 Uiso R . . . . . .
H41 H 0.6054 0.6943 0.2286 0.0391 1.0000 Uiso R . . . . . .
H71 H 0.6543 0.5935 0.2714 0.0310 1.0000 Uiso R . . . . . .
H91 H 0.5655 0.4737 0.3938 0.0279 1.0000 Uiso R . . . . . .
H121 H 0.4220 0.4637 0.4562 0.0342 1.0000 Uiso R . . . . . .
H131 H 0.2740 0.4669 0.5125 0.0350 1.0000 Uiso R . . . . . .
H141 H 0.1707 0.5635 0.5178 0.0359 1.0000 Uiso R . . . . . .
H151 H 0.2130 0.6547 0.4667 0.0340 1.0000 Uiso R . . . . . .
H162 H 0.8021 0.5269 0.2758 0.0450 1.0000 Uiso R . . . . . .
H161 H 0.7051 0.4880 0.2380 0.0451 1.0000 Uiso R . . . . . .
H171 H 0.8029 0.3895 0.2824 0.0559 1.0000 Uiso R . . . . . .
H172 H 0.8515 0.4226 0.2309 0.0561 1.0000 Uiso R . . . . . .
H181 H 0.8995 0.3906 0.3660 0.0600 1.0000 Uiso R . . . . . .
H182 H 0.9044 0.4691 0.3735 0.0601 1.0000 Uiso R . . . . . .
H192 H 1.0646 0.4238 0.4281 0.0571 1.0000 Uiso R . . . . . .
H191 H 1.1070 0.4621 0.3762 0.0570 1.0000 Uiso R . . . . . .
H201 H 1.2222 0.3420 0.4324 0.0461 1.0000 Uiso R . . . . . .
H202 H 1.2682 0.3926 0.3893 0.0461 1.0000 Uiso R . . . . . .
H211 H 1.3512 0.2905 0.3775 0.0490 1.0000 Uiso R . . . . . .
H212 H 1.2627 0.3066 0.3236 0.0492 1.0000 Uiso R . . . . . .
H222 H 1.3267 0.1760 0.3499 0.0540 1.0000 Uiso R . . . . . .
H221 H 1.2321 0.1963 0.2994 0.0540 1.0000 Uiso R . . . . . .
H231 H 1.1924 0.0890 0.3232 0.0560 1.0000 Uiso R . . . . . .
H232 H 1.0991 0.1349 0.3465 0.0561 1.0000 Uiso R . . . . . .
H242 H 1.1619 0.0086 0.3960 0.0550 1.0000 Uiso R . . . . . .
H241 H 1.0688 0.0581 0.4135 0.0550 1.0000 Uiso R . . . . . .
H251 H 1.2611 0.0255 0.4871 0.0530 1.0000 Uiso R . . . . . .
H252 H 1.1430 -0.0108 0.4886 0.0530 1.0000 Uiso R . . . . . .
H261 H 1.2236 0.0635 0.5851 0.0520 1.0000 Uiso R . . . . . .
H262 H 1.1073 0.0243 0.5725 0.0522 1.0000 Uiso R . . . . . .
H272 H 1.0877 0.1131 0.6360 0.0479 1.0000 Uiso R . . . . . .
H271 H 1.1204 0.1629 0.5892 0.0480 1.0000 Uiso R . . . . . .
H281 H 0.6925 0.4333 0.7025 0.0392 1.0000 Uiso R . . . . . .
H291 H 0.8561 0.4675 0.7558 0.0470 1.0000 Uiso R . . . . . .
H301 H 1.0185 0.4023 0.7609 0.0451 1.0000 Uiso R . . . . . .
H311 H 1.0139 0.3044 0.7103 0.0399 1.0000 Uiso R . . . . . .
H341 H 0.9969 0.2160 0.6437 0.0349 1.0000 Uiso R . . . . . .
H361 H 0.7679 0.1339 0.5255 0.0349 1.0000 Uiso R . . . . . .
H391 H 0.5731 0.1451 0.4857 0.0391 1.0000 Uiso R . . . . . .
H401 H 0.3780 0.1597 0.4596 0.0473 1.0000 Uiso R . . . . . .
H411 H 0.2833 0.2426 0.5015 0.0411 1.0000 Uiso R . . . . . .
H421 H 0.3848 0.3118 0.5661 0.0361 1.0000 Uiso R . . . . . .
H442 H 0.5844 0.2624 0.3547 0.0910 1.0000 Uiso R . . . . . .
H441 H 0.6938 0.3077 0.3657 0.0913 1.0000 Uiso R . . . . . .
H443 H 0.5864 0.3328 0.3274 0.0911 1.0000 Uiso R . . . . . .
H462 H 1.0521 0.2111 0.4886 0.0862 1.0000 Uiso R . . . . . .
H461 H 1.0606 0.2202 0.4247 0.0860 1.0000 Uiso R . . . . . .
H463 H 0.9723 0.1693 0.4452 0.0862 1.0000 Uiso R . . . . . .
H481 H 0.5477 0.9600 0.4867 0.1163 0.4617 Uiso R . . . . . .
H482 H 0.5483 1.0366 0.4823 0.1163 0.4617 Uiso R . . . . . .
H483 H 0.4379 0.9999 0.4937 0.1163 0.4617 Uiso R . . . . . .
H501 H 0.4707 1.0323 0.3931 0.1163 0.5383 Uiso R . . . . . .
H502 H 0.3765 0.9833 0.4067 0.1163 0.5383 Uiso R . . . . . .
H503 H 0.3892 1.0009 0.3452 0.1163 0.5383 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'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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
N6 2_666 Co1 . N4 2_666 164.50(12) yes
N6 2_666 Co1 . N5 2_666 82.18(12) yes
N4 2_666 Co1 . N5 2_666 82.32(12) yes
N6 2_666 Co1 . N1 . 91.77(12) yes
N4 2_666 Co1 . N1 . 90.71(12) yes
N5 2_666 Co1 . N1 . 97.47(12) yes
N6 2_666 Co1 . N2 . 98.85(12) yes
N4 2_666 Co1 . N2 . 96.64(12) yes
N5 2_666 Co1 . N2 . 178.92(13) yes
N1 . Co1 . N2 . 82.21(12) yes
N6 2_666 Co1 . N3 . 93.48(12) yes
N4 2_666 Co1 . N3 . 88.28(12) yes
N5 2_666 Co1 . N3 . 98.29(12) yes
N1 . Co1 . N3 . 163.93(12) yes
N2 . Co1 . N3 . 81.97(12) yes
Co1 . N1 . C1 . 127.2(2) yes
Co1 . N1 . C5 . 113.7(2) yes
C1 . N1 . C5 . 119.0(3) yes
Co1 . N2 . C6 . 119.2(2) yes
Co1 . N2 . C10 . 119.2(2) yes
C6 . N2 . C10 . 121.3(3) yes
Co1 . N3 . C11 . 114.4(2) yes
Co1 . N3 . C15 . 126.5(3) yes
C11 . N3 . C15 . 118.8(3) yes
Co1 2_666 N4 . C28 . 127.0(2) yes
Co1 2_666 N4 . C32 . 113.9(2) yes
C28 . N4 . C32 . 119.0(3) yes
Co1 2_666 N5 . C33 . 119.1(2) yes
Co1 2_666 N5 . C37 . 119.3(2) yes
C33 . N5 . C37 . 121.6(3) yes
Co1 2_666 N6 . C38 . 114.4(2) yes
Co1 2_666 N6 . C42 . 127.2(3) yes
C38 . N6 . C42 . 118.4(3) yes
C8 . O1 . C16 . 117.2(3) yes
C17 . O2 . C18 . 113.7(4) yes
C19 . O3 . C20 . 113.0(3) yes
C21 . O4 . C22 . 112.2(3) yes
C23 . O5 . C24 . 111.7(3) yes
C25 . O6 . C26 . 113.2(3) yes
C27 . O7 . C35 . 118.1(3) yes
N1 . C1 . C2 . 121.4(3) yes
N1 . C1 . H11 . 119.3 no
C2 . C1 . H11 . 119.3 no
C1 . C2 . C3 . 119.7(4) yes
C1 . C2 . H21 . 120.6 no
C3 . C2 . H21 . 119.6 no
C2 . C3 . C4 . 119.6(4) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 120.5 no
C3 . C4 . C5 . 118.6(4) yes
C3 . C4 . H41 . 121.4 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . N1 . 121.6(3) yes
C4 . C5 . C6 . 124.7(3) yes
N1 . C5 . C6 . 113.6(3) yes
C5 . C6 . N2 . 111.2(3) yes
C5 . C6 . C7 . 126.8(3) yes
N2 . C6 . C7 . 121.9(3) yes
C6 . C7 . C8 . 117.7(3) yes
C6 . C7 . H71 . 121.3 no
C8 . C7 . H71 . 121.0 no
C7 . C8 . O1 . 124.1(3) yes
C7 . C8 . C9 . 120.0(3) yes
O1 . C8 . C9 . 115.9(3) yes
C8 . C9 . C10 . 118.7(3) yes
C8 . C9 . H91 . 120.9 no
C10 . C9 . H91 . 120.4 no
C9 . C10 . N2 . 120.2(3) yes
C9 . C10 . C11 . 128.5(3) yes
N2 . C10 . C11 . 111.1(3) yes
C10 . C11 . N3 . 113.2(3) yes
C10 . C11 . C12 . 125.0(3) yes
N3 . C11 . C12 . 121.7(3) yes
C11 . C12 . C13 . 118.6(4) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 121.1 no
C12 . C13 . C14 . 119.7(3) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 119.2(3) yes
C13 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . N3 . 121.8(4) yes
C14 . C15 . H151 . 118.7 no
N3 . C15 . H151 . 119.5 no
O1 . C16 . C17 . 108.7(3) yes
O1 . C16 . H162 . 109.3 no
C17 . C16 . H162 . 108.9 no
O1 . C16 . H161 . 110.6 no
C17 . C16 . H161 . 109.9 no
H162 . C16 . H161 . 109.5 no
C16 . C17 . O2 . 113.7(4) yes
C16 . C17 . H171 . 108.3 no
O2 . C17 . H171 . 108.4 no
C16 . C17 . H172 . 108.4 no
O2 . C17 . H172 . 108.6 no
H171 . C17 . H172 . 109.4 no
O2 . C18 . C19 . 108.0(4) yes
O2 . C18 . H181 . 108.6 no
C19 . C18 . H181 . 109.2 no
O2 . C18 . H182 . 109.6 no
C19 . C18 . H182 . 111.0 no
H181 . C18 . H182 . 110.4 no
C18 . C19 . O3 . 108.0(4) yes
C18 . C19 . H192 . 111.0 no
O3 . C19 . H192 . 109.3 no
C18 . C19 . H191 . 108.3 no
O3 . C19 . H191 . 110.1 no
H192 . C19 . H191 . 110.1 no
O3 . C20 . C21 . 109.1(3) yes
O3 . C20 . H201 . 108.8 no
C21 . C20 . H201 . 109.6 no
O3 . C20 . H202 . 110.0 no
C21 . C20 . H202 . 109.6 no
H201 . C20 . H202 . 109.8 no
C20 . C21 . O4 . 110.6(3) yes
C20 . C21 . H211 . 109.6 no
O4 . C21 . H211 . 109.2 no
C20 . C21 . H212 . 108.2 no
O4 . C21 . H212 . 109.0 no
H211 . C21 . H212 . 110.2 no
O4 . C22 . C23 . 109.6(3) yes
O4 . C22 . H222 . 108.3 no
C23 . C22 . H222 . 108.6 no
O4 . C22 . H221 . 109.4 no
C23 . C22 . H221 . 110.4 no
H222 . C22 . H221 . 110.5 no
C22 . C23 . O5 . 109.2(4) yes
C22 . C23 . H231 . 110.6 no
O5 . C23 . H231 . 110.2 no
C22 . C23 . H232 . 108.1 no
O5 . C23 . H232 . 109.0 no
H231 . C23 . H232 . 109.6 no
O5 . C24 . C25 . 109.3(4) yes
O5 . C24 . H242 . 110.4 no
C25 . C24 . H242 . 110.6 no
O5 . C24 . H241 . 108.8 no
C25 . C24 . H241 . 108.3 no
H242 . C24 . H241 . 109.5 no
C24 . C25 . O6 . 108.7(4) yes
C24 . C25 . H251 . 109.7 no
O6 . C25 . H251 . 109.5 no
C24 . C25 . H252 . 110.4 no
O6 . C25 . H252 . 109.3 no
H251 . C25 . H252 . 109.3 no
O6 . C26 . C27 . 107.4(3) yes
O6 . C26 . H261 . 109.5 no
C27 . C26 . H261 . 109.9 no
O6 . C26 . H262 . 109.9 no
C27 . C26 . H262 . 110.7 no
H261 . C26 . H262 . 109.4 no
C26 . C27 . O7 . 105.9(3) yes
C26 . C27 . H272 . 110.9 no
O7 . C27 . H272 . 110.4 no
C26 . C27 . H271 . 109.4 no
O7 . C27 . H271 . 110.6 no
H272 . C27 . H271 . 109.6 no
N4 . C28 . C29 . 121.8(4) yes
N4 . C28 . H281 . 119.0 no
C29 . C28 . H281 . 119.2 no
C28 . C29 . C30 . 119.4(4) yes
C28 . C29 . H291 . 119.9 no
C30 . C29 . H291 . 120.7 no
C29 . C30 . C31 . 119.4(4) yes
C29 . C30 . H301 . 121.0 no
C31 . C30 . H301 . 119.6 no
C30 . C31 . C32 . 119.3(4) yes
C30 . C31 . H311 . 121.3 no
C32 . C31 . H311 . 119.4 no
C31 . C32 . N4 . 120.9(3) yes
C31 . C32 . C33 . 125.6(3) yes
N4 . C32 . C33 . 113.4(3) yes
C32 . C33 . N5 . 111.2(3) yes
C32 . C33 . C34 . 127.9(3) yes
N5 . C33 . C34 . 120.9(3) yes
C33 . C34 . C35 . 118.4(3) yes
C33 . C34 . H341 . 120.5 no
C35 . C34 . H341 . 121.1 no
C34 . C35 . O7 . 124.9(4) yes
C34 . C35 . C36 . 120.5(3) yes
O7 . C35 . C36 . 114.6(3) yes
C35 . C36 . C37 . 118.1(3) yes
C35 . C36 . H361 . 121.2 no
C37 . C36 . H361 . 120.7 no
C36 . C37 . N5 . 120.5(3) yes
C36 . C37 . C38 . 128.4(3) yes
N5 . C37 . C38 . 111.0(3) yes
C37 . C38 . N6 . 113.0(3) yes
C37 . C38 . C39 . 125.0(3) yes
N6 . C38 . C39 . 122.0(3) yes
C38 . C39 . C40 . 119.2(4) yes
C38 . C39 . H391 . 119.9 no
C40 . C39 . H391 . 120.9 no
C39 . C40 . C41 . 119.0(4) yes
C39 . C40 . H401 . 120.6 no
C41 . C40 . H401 . 120.4 no
C40 . C41 . C42 . 119.8(4) yes
C40 . C41 . H411 . 120.2 no
C42 . C41 . H411 . 120.0 no
C41 . C42 . N6 . 121.7(4) yes
C41 . C42 . H421 . 119.8 no
N6 . C42 . H421 . 118.5 no
N7 . C43 . C44 . 177.7(5) yes
C43 . C44 . H442 . 108.2 no
C43 . C44 . H441 . 108.7 no
H442 . C44 . H441 . 110.5 no
C43 . C44 . H443 . 110.2 no
H442 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 109.7 no
N8 . C45 . C46 . 179.1(5) yes
C45 . C46 . H462 . 110.4 no
C45 . C46 . H461 . 109.6 no
H462 . C46 . H461 . 108.2 no
C45 . C46 . H463 . 110.2 no
H462 . C46 . H463 . 109.1 no
H461 . C46 . H463 . 109.3 no
C47 . N9 . H502 . 57.7 no
N9 . C47 . C48 . 174.4(17) yes
C47 . C48 . H481 . 105.0 no
C47 . C48 . H482 . 112.8 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 110.5 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
N10 . C49 . C50 . 176.4(12) yes
C49 . C50 . H501 . 114.7 no
C49 . C50 . H502 . 103.9 no
H501 . C50 . H502 . 109.5 no
C49 . C50 . H503 . 109.6 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
F1 . P1 . F2 . 179.82(17) yes
F1 . P1 . F3 . 90.47(17) yes
F2 . P1 . F3 . 89.61(17) yes
F1 . P1 . F4 . 90.28(17) yes
F2 . P1 . F4 . 89.56(16) yes
F3 . P1 . F4 . 91.3(2) yes
F1 . P1 . F5 . 90.09(16) yes
F2 . P1 . F5 . 89.83(17) yes
F3 . P1 . F5 . 178.8(2) yes
F4 . P1 . F5 . 89.8(2) yes
F1 . P1 . F6 . 90.35(16) yes
F2 . P1 . F6 . 89.81(15) yes
F3 . P1 . F6 . 89.6(2) yes
F4 . P1 . F6 . 178.9(2) yes
F5 . P1 . F6 . 89.4(2) yes
F7 . P2 . F8 . 178.91(17) yes
F7 . P2 . F9 . 90.78(17) yes
F8 . P2 . F9 . 90.30(16) yes
F7 . P2 . F10 . 89.25(19) yes
F8 . P2 . F10 . 90.75(18) yes
F9 . P2 . F10 . 90.25(17) yes
F7 . P2 . F11 . 88.78(15) yes
F8 . P2 . F11 . 90.13(15) yes
F9 . P2 . F11 . 179.32(16) yes
F10 . P2 . F11 . 89.21(15) yes
F7 . P2 . F12 . 89.9(2) yes
F8 . P2 . F12 . 90.1(2) yes
F9 . P2 . F12 . 92.18(17) yes
F10 . P2 . F12 . 177.42(18) yes
F11 . P2 . F12 . 88.35(16) yes
F13 . P3 . F14 . 175.4(3) yes
F13 . P3 . F15 . 86.6(3) yes
F14 . P3 . F15 . 88.90(19) yes
F13 . P3 . F16 . 92.1(2) yes
F14 . P3 . F16 . 89.04(19) yes
F15 . P3 . F16 . 89.28(18) yes
F13 . P3 . F17 . 93.6(3) yes
F14 . P3 . F17 . 90.8(3) yes
F15 . P3 . F17 . 179.7(3) yes
F16 . P3 . F17 . 90.7(2) yes
F13 . P3 . F18 . 88.5(2) yes
F14 . P3 . F18 . 90.20(19) yes
F15 . P3 . F18 . 88.5(2) yes
F16 . P3 . F18 . 177.6(2) yes
F17 . P3 . F18 . 91.6(3) 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
Co1 . N6 2_666 1.944(3) yes
Co1 . N4 2_666 1.941(3) yes
Co1 . N5 2_666 1.853(3) yes
Co1 . N1 . 1.939(3) yes
Co1 . N2 . 1.857(3) yes
Co1 . N3 . 1.935(3) yes
N1 . C1 . 1.339(5) yes
N1 . C5 . 1.369(4) yes
N2 . C6 . 1.341(4) yes
N2 . C10 . 1.347(4) yes
N3 . C11 . 1.368(4) yes
N3 . C15 . 1.338(4) yes
N4 . C28 . 1.348(5) yes
N4 . C32 . 1.363(4) yes
N5 . C33 . 1.343(5) yes
N5 . C37 . 1.351(5) yes
N6 . C38 . 1.365(5) yes
N6 . C42 . 1.338(4) yes
O1 . C8 . 1.329(4) yes
O1 . C16 . 1.453(5) yes
O2 . C17 . 1.424(6) yes
O2 . C18 . 1.412(6) yes
O3 . C19 . 1.423(5) yes
O3 . C20 . 1.413(5) yes
O4 . C21 . 1.408(5) yes
O4 . C22 . 1.424(5) yes
O5 . C23 . 1.411(5) yes
O5 . C24 . 1.423(5) yes
O6 . C25 . 1.423(5) yes
O6 . C26 . 1.399(5) yes
O7 . C27 . 1.454(5) yes
O7 . C35 . 1.332(4) yes
C1 . C2 . 1.386(5) yes
C1 . H11 . 0.934 no
C2 . C3 . 1.374(6) yes
C2 . H21 . 0.935 no
C3 . C4 . 1.384(6) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.384(5) yes
C4 . H41 . 0.931 no
C5 . C6 . 1.463(5) yes
C6 . C7 . 1.371(5) yes
C7 . C8 . 1.397(5) yes
C7 . H71 . 0.938 no
C8 . C9 . 1.405(5) yes
C9 . C10 . 1.378(5) yes
C9 . H91 . 0.921 no
C10 . C11 . 1.463(5) yes
C11 . C12 . 1.381(5) yes
C12 . C13 . 1.388(5) yes
C12 . H121 . 0.928 no
C13 . C14 . 1.373(6) yes
C13 . H131 . 0.931 no
C14 . C15 . 1.390(5) yes
C14 . H141 . 0.928 no
C15 . H151 . 0.935 no
C16 . C17 . 1.505(6) yes
C16 . H162 . 0.970 no
C16 . H161 . 0.972 no
C17 . H171 . 0.974 no
C17 . H172 . 0.959 no
C18 . C19 . 1.514(7) yes
C18 . H181 . 0.979 no
C18 . H182 . 0.966 no
C19 . H192 . 0.975 no
C19 . H191 . 0.977 no
C20 . C21 . 1.495(6) yes
C20 . H201 . 0.977 no
C20 . H202 . 0.976 no
C21 . H211 . 0.980 no
C21 . H212 . 0.975 no
C22 . C23 . 1.494(7) yes
C22 . H222 . 0.981 no
C22 . H221 . 0.976 no
C23 . H231 . 0.972 no
C23 . H232 . 0.976 no
C24 . C25 . 1.490(7) yes
C24 . H242 . 0.967 no
C24 . H241 . 0.968 no
C25 . H251 . 0.965 no
C25 . H252 . 0.971 no
C26 . C27 . 1.501(6) yes
C26 . H261 . 0.970 no
C26 . H262 . 0.970 no
C27 . H272 . 0.977 no
C27 . H271 . 0.972 no
C28 . C29 . 1.379(6) yes
C28 . H281 . 0.936 no
C29 . C30 . 1.371(6) yes
C29 . H291 . 0.926 no
C30 . C31 . 1.386(6) yes
C30 . H301 . 0.922 no
C31 . C32 . 1.384(5) yes
C31 . H311 . 0.924 no
C32 . C33 . 1.470(5) yes
C33 . C34 . 1.375(5) yes
C34 . C35 . 1.378(6) yes
C34 . H341 . 0.928 no
C35 . C36 . 1.414(5) yes
C36 . C37 . 1.366(5) yes
C36 . H361 . 0.933 no
C37 . C38 . 1.479(5) yes
C38 . C39 . 1.378(5) yes
C39 . C40 . 1.384(6) yes
C39 . H391 . 0.927 no
C40 . C41 . 1.369(6) yes
C40 . H401 . 0.929 no
C41 . C42 . 1.391(6) yes
C41 . H411 . 0.935 no
C42 . H421 . 0.932 no
N7 . C43 . 1.137(5) yes
C43 . C44 . 1.440(6) yes
C44 . H442 . 0.965 no
C44 . H441 . 0.958 no
C44 . H443 . 0.957 no
N8 . C45 . 1.127(5) yes
C45 . C46 . 1.445(5) yes
C46 . H462 . 0.961 no
C46 . H461 . 0.973 no
C46 . H463 . 0.966 no
N9 . C47 . 1.152(10) yes
C47 . C48 . 1.405(9) yes
C48 . H481 . 0.950 no
C48 . H482 . 0.950 no
C48 . H483 . 0.950 no
N10 . C49 . 1.161(9) yes
C49 . C50 . 1.457(9) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
P1 . F1 . 1.601(3) yes
P1 . F2 . 1.603(3) yes
P1 . F3 . 1.591(3) yes
P1 . F4 . 1.575(3) yes
P1 . F5 . 1.591(3) yes
P1 . F6 . 1.589(3) yes
P2 . F7 . 1.590(3) yes
P2 . F8 . 1.591(3) yes
P2 . F9 . 1.580(3) yes
P2 . F10 . 1.591(3) yes
P2 . F11 . 1.609(3) yes
P2 . F12 . 1.583(3) yes
P3 . F13 . 1.587(4) yes
P3 . F14 . 1.588(3) yes
P3 . F15 . 1.603(4) yes
P3 . F16 . 1.610(3) yes
P3 . F17 . 1.567(4) yes
P3 . F18 . 1.599(4) 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
C2 . H21 . O2 3_655 121 0.94 2.58 3.167(7) yes
C12 . H121 . N7 . 177 0.93 2.54 3.467(7) yes
C15 . H151 . N8 2_666 125 0.93 2.48 3.111(7) yes
C40 . H401 . O5 1_455 159 0.93 2.50 3.390(7) yes
C44 . H441 . N8 . 140 0.96 2.58 3.372(7) yes
C46 . H461 . O4 . 170 0.97 2.33 3.294(7) yes
C48 2_676 H483 . C47 . 123 0.97 1.95 2.611(7) yes
