#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:35:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014839.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_7014839
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         'C76 H72 Co2 N12 O10, 6(C2 H3 N), 4(F6 P)'
_chemical_formula_sum            'C88 H90 Co2 F24 N18 O10 P4'
_chemical_formula_weight         2257.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-04-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                101.324(3)
_cell_angle_beta                 111.052(2)
_cell_angle_gamma                110.394(3)
_cell_formula_units_Z            1
_cell_length_a                   13.6827(7)
_cell_length_b                   14.7422(6)
_cell_length_c                   15.2050(7)
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    173
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     2495.1(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.055
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18344
_diffrn_reflns_theta_full        25.562
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_min         2.175
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0280
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     1660
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.012488
_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:
1.57 1.68 1.05
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1326
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0897
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5739
_reflns_number_total             9806
_reflns_threshold_expression     I>1.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2345(7)
_oxford_structure_analysis_title '4101238 kh100_173k'
_cod_data_source_file            C0DT01216E.TXT
_cod_data_source_block           kh100
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 -1 '
_cod_database_code               7014839
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Co1 Co 0.43102(5) 0.75544(5) 0.66462(5) 0.0480 1.0000 Uani . . . . . .
N1 N 0.5692(3) 0.7900(3) 0.8073(3) 0.0526 1.0000 Uani . . . . . .
N2 N 0.3811(3) 0.8134(3) 0.7608(3) 0.0453 1.0000 Uani . . . . . .
N3 N 0.2700(3) 0.7498(3) 0.5657(3) 0.0465 1.0000 Uani . . . . . .
N4 N 0.5329(3) 0.8810(3) 0.6358(3) 0.0567 1.0000 Uani . . . . . .
N5 N 0.4517(3) 0.6821(3) 0.5520(3) 0.0487 1.0000 Uani . . . . . .
N6 N 0.3543(4) 0.5964(3) 0.6504(3) 0.0568 1.0000 Uani . . . . . .
C1 C 0.6645(4) 0.7738(4) 0.8250(4) 0.0616 1.0000 Uani . . . . . .
C2 C 0.7421(5) 0.7865(5) 0.9192(5) 0.0688 1.0000 Uani . . . . . .
C3 C 0.7227(5) 0.8199(5) 1.0005(4) 0.0698 1.0000 Uani . . . . . .
C4 C 0.6282(4) 0.8387(4) 0.9843(4) 0.0595 1.0000 Uani . . . . . .
C5 C 0.5526(4) 0.8230(4) 0.8860(4) 0.0502 1.0000 Uani . . . . . .
C6 C 0.4451(4) 0.8386(3) 0.8612(3) 0.0457 1.0000 Uani . . . . . .
C7 C 0.4083(4) 0.8683(4) 0.9291(3) 0.0500 1.0000 Uani . . . . . .
C8 C 0.3010(4) 0.8722(3) 0.8915(4) 0.0514 1.0000 Uani . . . . . .
C9 C 0.2358(4) 0.8474(4) 0.7888(4) 0.0501 1.0000 Uani . . . . . .
C10 C 0.2797(4) 0.8189(3) 0.7261(3) 0.0448 1.0000 Uani . . . . . .
C11 C 0.2187(4) 0.7861(4) 0.6137(4) 0.0503 1.0000 Uani . . . . . .
C12 C 0.1158(4) 0.7921(4) 0.5626(4) 0.0583 1.0000 Uani . . . . . .
C13 C 0.0645(5) 0.7591(5) 0.4571(4) 0.0677 1.0000 Uani . . . . . .
C14 C 0.1173(5) 0.7217(4) 0.4091(4) 0.0630 1.0000 Uani . . . . . .
C15 C 0.2198(4) 0.7193(4) 0.4651(4) 0.0562 1.0000 Uani . . . . . .
C16 C 0.5743(5) 0.9824(4) 0.6850(4) 0.0694 1.0000 Uani . . . . . .
C17 C 0.6361(5) 1.0584(4) 0.6562(5) 0.0748 1.0000 Uani . . . . . .
C18 C 0.6537(5) 1.0266(5) 0.5754(5) 0.0758 1.0000 Uani . . . . . .
C19 C 0.6109(5) 0.9225(4) 0.5234(4) 0.0638 1.0000 Uani . . . . . .
C20 C 0.5500(4) 0.8518(4) 0.5550(4) 0.0559 1.0000 Uani . . . . . .
C21 C 0.4981(4) 0.7374(4) 0.5042(4) 0.0504 1.0000 Uani . . . . . .
C22 C 0.4919(4) 0.6895(4) 0.4135(4) 0.0582 1.0000 Uani . . . . . .
C23 C 0.4346(4) 0.5823(4) 0.3708(4) 0.0577 1.0000 Uani . . . . . .
C24 C 0.3883(4) 0.5255(4) 0.4227(4) 0.0553 1.0000 Uani . . . . . .
C25 C 0.3972(4) 0.5772(4) 0.5115(4) 0.0510 1.0000 Uani . . . . . .
C26 C 0.3484(4) 0.5285(4) 0.5737(3) 0.0484 1.0000 Uani . . . . . .
C27 C 0.3026(5) 0.4253(4) 0.5554(4) 0.0623 1.0000 Uani . . . . . .
C28 C 0.2605(6) 0.3865(4) 0.6179(4) 0.0702 1.0000 Uani . . . . . .
C29 C 0.2654(6) 0.4543(5) 0.6941(4) 0.0745 1.0000 Uani . . . . . .
C30 C 0.3127(5) 0.5593(4) 0.7100(4) 0.0662 1.0000 Uani . . . . . .
C31 C 0.4578(5) 0.5844(5) 0.2235(4) 0.0678 1.0000 Uani . . . . . .
C32 C 0.4249(5) 0.5093(5) 0.1231(4) 0.0716 1.0000 Uani . . . . . .
C33 C 0.2714(6) 0.4144(5) -0.0425(5) 0.0764 1.0000 Uani . . . . . .
C34 C 0.1398(6) 0.3641(6) -0.1057(5) 0.0835 1.0000 Uani . . . . . .
C35 C -0.0327(5) 0.2136(5) -0.1546(4) 0.0659 1.0000 Uani . . . . . .
C36 C -0.0808(5) 0.1214(4) -0.1293(4) 0.0635 1.0000 Uani . . . . . .
C37 C -0.1369(5) 0.0652(4) -0.0151(4) 0.0641 1.0000 Uani . . . . . .
C38 C -0.1570(5) 0.0947(4) 0.0735(4) 0.0635 1.0000 Uani . . . . . .
O1 O 0.4174(3) 0.5254(3) 0.2801(3) 0.0632 1.0000 Uani . . . . . .
O2 O 0.3023(3) 0.4642(3) 0.0611(3) 0.0733 1.0000 Uani . . . . . .
O3 O 0.0875(3) 0.2770(3) -0.0827(3) 0.0719 1.0000 Uani . . . . . .
O4 O -0.0977(3) 0.1490(3) -0.0428(3) 0.0623 1.0000 Uani . . . . . .
O5 O -0.2679(3) 0.0997(3) 0.0374(3) 0.0605 1.0000 Uani . . . . . .
P1 P 0.3905(2) 1.12049(16) 0.75037(15) 0.1118 1.0000 Uani D U . . . .
P2 P 0.87540(14) 0.84361(14) 0.68364(12) 0.0764 1.0000 Uani D U . . . .
F1 F 0.5009(4) 1.1688(3) 0.7327(3) 0.1097 1.0000 Uani D U . . . .
F2 F 0.2783(5) 1.0726(4) 0.7685(4) 0.1335 1.0000 Uani D U . . . .
F3 F 0.4535(4) 1.0752(3) 0.8238(3) 0.1132 1.0000 Uani D U . . . .
F4 F 0.3271(5) 1.1681(4) 0.6752(4) 0.1275 1.0000 Uani D U . . . .
F5 F 0.3395(5) 1.0171(3) 0.6570(3) 0.1253 1.0000 Uani D U . . . .
F6 F 0.4437(5) 1.2242(3) 0.8436(3) 0.1246 1.0000 Uani D U . . . .
F11 F 0.9033(3) 0.8628(4) 0.7977(3) 0.1101 1.0000 Uani D U . . . .
F12 F 0.8486(5) 0.8217(3) 0.5686(3) 0.1173 1.0000 Uani D U . . . .
F13 F 0.9200(4) 0.7581(4) 0.6824(4) 0.1108 1.0000 Uani D U . . . .
F14 F 0.8338(6) 0.9266(5) 0.6833(5) 0.1948 1.0000 Uani D U . . . .
F15 F 1.0080(4) 0.9249(4) 0.7220(4) 0.1179 1.0000 Uani D U . . . .
F16 F 0.7477(3) 0.7537(4) 0.6450(3) 0.1214 1.0000 Uani D U . . . .
N7 N 0.2116(10) 0.6088(7) 0.8742(7) 0.1674 1.0000 Uani D U . . . .
C39 C 0.2318(9) 0.6501(6) 0.9563(7) 0.1178 1.0000 Uani D U . . . .
C40 C 0.2477(8) 0.7027(7) 1.0544(6) 0.1053 1.0000 Uani D U . . . .
N8 N 0.1708(7) 0.5928(6) 0.2244(5) 0.1133 1.0000 Uani D U . . . .
C41 C 0.1428(6) 0.5044(6) 0.1905(5) 0.0913 1.0000 Uani D U . . . .
C42 C 0.1145(7) 0.3954(6) 0.1540(6) 0.1013 1.0000 Uani D U . . . .
N9 N 0.8666(13) 0.8014(12) 1.2807(11) 0.1123 0.5000 Uani D U . . . .
C43 C 0.9050(14) 0.8753(11) 1.3469(12) 0.1039 0.5000 Uani D U . . . .
C44 C 0.9456(17) 0.9658(13) 1.4364(13) 0.1281 0.5000 Uani D U . . . .
N10 N 0.0000 0.5000 0.5000 0.131(3) 1.0000 Uiso DS U . . . .
C45 C 0.0052(16) 0.5309(15) 0.5735(11) 0.136(3) 0.5000 Uiso D U . . . .
C46 C -0.0111(17) 0.5714(15) 0.6508(13) 0.129(3) 0.5000 Uiso D U . . . .
H11 H 0.6788 0.7520 0.7683 0.0813 1.0000 Uiso . . . . . .
H21 H 0.8088 0.7726 0.9289 0.0884 1.0000 Uiso . . . . . .
H31 H 0.7759 0.8298 1.0682 0.0841 1.0000 Uiso . . . . . .
H41 H 0.6136 0.8626 1.0403 0.0749 1.0000 Uiso . . . . . .
H71 H 0.4551 0.8862 1.0010 0.0573 1.0000 Uiso . . . . . .
H91 H 0.1615 0.8502 0.7620 0.0614 1.0000 Uiso . . . . . .
H121 H 0.0803 0.8186 0.5992 0.0735 1.0000 Uiso . . . . . .
H131 H -0.0071 0.7628 0.4189 0.0789 1.0000 Uiso . . . . . .
H141 H 0.0826 0.6969 0.3357 0.0724 1.0000 Uiso . . . . . .
H151 H 0.2575 0.6942 0.4298 0.0672 1.0000 Uiso . . . . . .
H161 H 0.5612 1.0041 0.7425 0.0718 1.0000 Uiso . . . . . .
H171 H 0.6656 1.1317 0.6928 0.0794 1.0000 Uiso . . . . . .
H181 H 0.6969 1.0778 0.5545 0.0851 1.0000 Uiso . . . . . .
H191 H 0.6233 0.8995 0.4658 0.0761 1.0000 Uiso . . . . . .
H221 H 0.5271 0.7303 0.3804 0.0737 1.0000 Uiso . . . . . .
H241 H 0.3503 0.4501 0.3952 0.0682 1.0000 Uiso . . . . . .
H271 H 0.2991 0.3783 0.4986 0.0742 1.0000 Uiso . . . . . .
H281 H 0.2288 0.3129 0.6066 0.0848 1.0000 Uiso . . . . . .
H291 H 0.2356 0.4298 0.7384 0.0916 1.0000 Uiso . . . . . .
H301 H 0.3158 0.6073 0.7659 0.0787 1.0000 Uiso . . . . . .
H311 H 0.5426 0.6264 0.2608 0.0870 1.0000 Uiso . . . . . .
H312 H 0.4206 0.6293 0.2129 0.0870 1.0000 Uiso . . . . . .
H321 H 0.4656 0.5460 0.0905 0.0897 1.0000 Uiso . . . . . .
H322 H 0.4473 0.4552 0.1335 0.0897 1.0000 Uiso . . . . . .
H331 H 0.3084 0.4657 -0.0667 0.0881 1.0000 Uiso . . . . . .
H332 H 0.2984 0.3617 -0.0476 0.0881 1.0000 Uiso . . . . . .
H341 H 0.1111 0.4138 -0.0908 0.1000 1.0000 Uiso . . . . . .
H342 H 0.1197 0.3417 -0.1770 0.1000 1.0000 Uiso . . . . . .
H351 H -0.0765 0.2528 -0.1528 0.0825 1.0000 Uiso . . . . . .
H352 H -0.0395 0.1913 -0.2218 0.0825 1.0000 Uiso . . . . . .
H361 H -0.1559 0.0701 -0.1865 0.0753 1.0000 Uiso . . . . . .
H362 H -0.0262 0.0919 -0.1153 0.0753 1.0000 Uiso . . . . . .
H371 H -0.2103 0.0104 -0.0716 0.0784 1.0000 Uiso . . . . . .
H372 H -0.0784 0.0401 0.0021 0.0784 1.0000 Uiso . . . . . .
H381 H -0.0933 0.1620 0.1227 0.0760 1.0000 Uiso . . . . . .
H382 H -0.1609 0.0429 0.1046 0.0760 1.0000 Uiso . . . . . .
H401 H 0.3171 0.7063 1.1066 0.1490 1.0000 Uiso . . . . . .
H402 H 0.2577 0.7726 1.0610 0.1490 1.0000 Uiso . . . . . .
H403 H 0.1791 0.6647 1.0617 0.1490 1.0000 Uiso . . . . . .
H421 H 0.0434 0.3589 0.0895 0.1193 1.0000 Uiso . . . . . .
H422 H 0.1022 0.3652 0.2027 0.1193 1.0000 Uiso . . . . . .
H423 H 0.1790 0.3891 0.1454 0.1193 1.0000 Uiso . . . . . .
H441 H 1.0113 1.0246 1.4420 0.1591 0.5000 Uiso . . . . . .
H442 H 0.9705 0.9491 1.4967 0.1591 0.5000 Uiso . . . . . .
H443 H 0.8817 0.9831 1.4294 0.1591 0.5000 Uiso . . . . . .
H461 H 0.0486 0.5777 0.7138 0.1541 0.5000 Uiso . . . . . .
H462 H -0.0052 0.6396 0.6540 0.1541 0.5000 Uiso . . . . . .
H463 H -0.0886 0.5261 0.6406 0.1541 0.5000 Uiso . . . . . .
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'
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'
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'
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'
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
N1 . Co1 . N2 . 77.63(15) yes
N1 . Co1 . N3 . 154.93(15) yes
N2 . Co1 . N3 . 77.31(14) yes
N1 . Co1 . N4 . 94.75(15) yes
N2 . Co1 . N4 . 107.64(16) yes
N3 . Co1 . N4 . 92.00(15) yes
N1 . Co1 . N5 . 110.62(15) yes
N2 . Co1 . N5 . 170.20(15) yes
N3 . Co1 . N5 . 94.41(14) yes
N4 . Co1 . N5 . 77.55(16) yes
N1 . Co1 . N6 . 89.13(15) yes
N2 . Co1 . N6 . 98.63(15) yes
N3 . Co1 . N6 . 95.42(15) yes
N4 . Co1 . N6 . 153.67(17) yes
N5 . Co1 . N6 . 76.72(16) yes
Co1 . N1 . C1 . 127.2(3) yes
Co1 . N1 . C5 . 114.6(3) yes
C1 . N1 . C5 . 117.9(4) yes
Co1 . N2 . C6 . 119.7(3) yes
Co1 . N2 . C10 . 120.4(3) yes
C6 . N2 . C10 . 119.7(4) yes
Co1 . N3 . C11 . 114.0(3) yes
Co1 . N3 . C15 . 127.8(3) yes
C11 . N3 . C15 . 118.1(4) yes
Co1 . N4 . C16 . 127.0(4) yes
Co1 . N4 . C20 . 114.4(3) yes
C16 . N4 . C20 . 118.4(4) yes
Co1 . N5 . C21 . 118.6(3) yes
Co1 . N5 . C25 . 119.7(3) yes
C21 . N5 . C25 . 120.2(4) yes
Co1 . N6 . C26 . 115.4(3) yes
Co1 . N6 . C30 . 126.7(3) yes
C26 . N6 . C30 . 117.9(4) yes
N1 . C1 . C2 . 123.2(5) yes
N1 . C1 . H11 . 118.4 no
C2 . C1 . H11 . 118.4 no
C1 . C2 . C3 . 118.1(5) yes
C1 . C2 . H21 . 121.0 no
C3 . C2 . H21 . 121.0 no
C2 . C3 . C4 . 119.5(5) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 119.0(5) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.5 no
C4 . C5 . N1 . 122.3(4) yes
C4 . C5 . C6 . 122.4(4) yes
N1 . C5 . C6 . 115.3(4) yes
C5 . C6 . N2 . 112.5(4) yes
C5 . C6 . C7 . 125.4(4) yes
N2 . C6 . C7 . 122.0(4) yes
C6 . C7 . C8 . 117.8(4) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 121.1 no
C7 . C8 . O5 2_566 115.1(4) yes
C7 . C8 . C9 . 120.4(4) yes
O5 2_566 C8 . C9 . 124.5(4) yes
C8 . C9 . C10 . 117.9(4) yes
C8 . C9 . H91 . 121.1 no
C10 . C9 . H91 . 121.1 no
C9 . C10 . N2 . 122.3(4) yes
C9 . C10 . C11 . 124.6(4) yes
N2 . C10 . C11 . 113.0(4) yes
C10 . C11 . N3 . 115.1(4) yes
C10 . C11 . C12 . 122.5(4) yes
N3 . C11 . C12 . 122.4(4) yes
C11 . C12 . C13 . 118.5(5) yes
C11 . C12 . H121 . 120.8 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 118.5(5) yes
C12 . C13 . H131 . 120.7 no
C14 . C13 . H131 . 120.7 no
C13 . C14 . C15 . 119.6(5) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . N3 . 122.9(5) yes
C14 . C15 . H151 . 118.6 no
N3 . C15 . H151 . 118.6 no
N4 . C16 . C17 . 122.0(6) yes
N4 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 119.0 no
C16 . C17 . C18 . 118.3(5) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 120.9 no
C17 . C18 . C19 . 120.6(5) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 118.3(5) yes
C18 . C19 . H191 . 120.8 no
C20 . C19 . H191 . 120.8 no
C19 . C20 . N4 . 122.5(5) yes
C19 . C20 . C21 . 123.4(5) yes
N4 . C20 . C21 . 114.2(4) yes
C20 . C21 . N5 . 114.2(4) yes
C20 . C21 . C22 . 124.3(4) yes
N5 . C21 . C22 . 121.5(5) yes
C21 . C22 . C23 . 118.7(4) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 120.6 no
C22 . C23 . C24 . 119.1(5) yes
C22 . C23 . O1 . 124.9(5) yes
C24 . C23 . O1 . 116.0(5) yes
C23 . C24 . C25 . 119.3(5) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . N5 . 121.2(4) yes
C24 . C25 . C26 . 125.9(4) yes
N5 . C25 . C26 . 112.9(4) yes
C25 . C26 . N6 . 114.1(4) yes
C25 . C26 . C27 . 123.8(4) yes
N6 . C26 . C27 . 122.2(4) yes
C26 . C27 . C28 . 120.1(5) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 119.9 no
C27 . C28 . C29 . 117.6(5) yes
C27 . C28 . H281 . 121.2 no
C29 . C28 . H281 . 121.2 no
C28 . C29 . C30 . 120.4(5) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . N6 . 121.8(5) yes
C29 . C30 . H301 . 119.1 no
N6 . C30 . H301 . 119.1 no
C32 . C31 . O1 . 108.5(5) yes
C32 . C31 . H311 . 109.7 no
O1 . C31 . H311 . 109.7 no
C32 . C31 . H312 . 109.7 no
O1 . C31 . H312 . 109.7 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . O2 . 109.4(5) yes
C31 . C32 . H321 . 109.5 no
O2 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 109.5 no
O2 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.5 no
C34 . C33 . O2 . 109.4(5) yes
C34 . C33 . H331 . 109.5 no
O2 . C33 . H331 . 109.5 no
C34 . C33 . H332 . 109.5 no
O2 . C33 . H332 . 109.5 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . O3 . 109.3(5) yes
C33 . C34 . H341 . 109.5 no
O3 . C34 . H341 . 109.5 no
C33 . C34 . H342 . 109.5 no
O3 . C34 . H342 . 109.5 no
H341 . C34 . H342 . 109.5 no
C36 . C35 . O3 . 109.1(4) yes
C36 . C35 . H351 . 109.6 no
O3 . C35 . H351 . 109.6 no
C36 . C35 . H352 . 109.6 no
O3 . C35 . H352 . 109.6 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . O4 . 110.9(4) yes
C35 . C36 . H361 . 109.1 no
O4 . C36 . H361 . 109.1 no
C35 . C36 . H362 . 109.1 no
O4 . C36 . H362 . 109.1 no
H361 . C36 . H362 . 109.5 no
C38 . C37 . O4 . 111.0(4) yes
C38 . C37 . H371 . 109.1 no
O4 . C37 . H371 . 109.1 no
C38 . C37 . H372 . 109.1 no
O4 . C37 . H372 . 109.1 no
H371 . C37 . H372 . 109.5 no
C37 . C38 . O5 . 107.7(4) yes
C37 . C38 . H381 . 109.9 no
O5 . C38 . H381 . 109.9 no
C37 . C38 . H382 . 109.9 no
O5 . C38 . H382 . 109.9 no
H381 . C38 . H382 . 109.5 no
C31 . O1 . C23 . 115.8(4) yes
C33 . O2 . C32 . 110.9(4) yes
C35 . O3 . C34 . 111.7(4) yes
C36 . O4 . C37 . 111.7(4) yes
C38 . O5 . C8 2_566 116.7(4) yes
F1 . P1 . F2 . 179.4(3) yes
F1 . P1 . F3 . 91.2(3) yes
F2 . P1 . F3 . 89.3(3) yes
F1 . P1 . F4 . 88.3(3) yes
F2 . P1 . F4 . 91.3(3) yes
F3 . P1 . F4 . 179.4(3) yes
F1 . P1 . F5 . 89.1(3) yes
F2 . P1 . F5 . 91.3(3) yes
F3 . P1 . F5 . 90.1(3) yes
F4 . P1 . F5 . 90.2(3) yes
F1 . P1 . F6 . 89.9(3) yes
F2 . P1 . F6 . 89.7(3) yes
F3 . P1 . F6 . 89.6(3) yes
F4 . P1 . F6 . 90.1(3) yes
F5 . P1 . F6 . 178.9(4) yes
F11 . P2 . F12 . 178.3(3) yes
F11 . P2 . F13 . 89.9(3) yes
F12 . P2 . F13 . 88.4(3) yes
F11 . P2 . F14 . 91.2(4) yes
F12 . P2 . F14 . 90.5(4) yes
F13 . P2 . F14 . 178.6(4) yes
F11 . P2 . F15 . 88.7(2) yes
F12 . P2 . F15 . 91.1(3) yes
F13 . P2 . F15 . 86.3(3) yes
F14 . P2 . F15 . 92.9(4) yes
F11 . P2 . F16 . 91.3(2) yes
F12 . P2 . F16 . 88.6(2) yes
F13 . P2 . F16 . 87.8(3) yes
F14 . P2 . F16 . 93.0(4) yes
F15 . P2 . F16 . 174.1(3) yes
N7 . C39 . C40 . 174.9(11) yes
C39 . C40 . H401 . 109.5 no
C39 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 109.5 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
N8 . C41 . C42 . 176.3(8) yes
C41 . C42 . H421 . 109.5 no
C41 . C42 . H422 . 109.5 no
H421 . C42 . H422 . 109.5 no
C41 . C42 . H423 . 109.5 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
N9 . C43 . C44 . 173.8(15) yes
C43 . C44 . H441 . 109.5 no
C43 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.5 no
C43 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
N10 . C45 . C46 . 166.1(17) yes
C45 . C46 . H461 . 109.5 no
C45 . C46 . H462 . 109.4 no
H461 . C46 . H462 . 109.5 no
C45 . C46 . H463 . 109.4 no
H461 . C46 . H463 . 109.5 no
H462 . C46 . H463 . 109.6 no
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 . N1 . 2.119(4) yes
Co1 . N2 . 1.991(4) yes
Co1 . N3 . 2.136(4) yes
Co1 . N4 . 2.126(4) yes
Co1 . N5 . 2.004(4) yes
Co1 . N6 . 2.137(4) yes
N1 . C1 . 1.350(6) yes
N1 . C5 . 1.328(6) yes
N2 . C6 . 1.352(6) yes
N2 . C10 . 1.334(6) yes
N3 . C11 . 1.338(6) yes
N3 . C15 . 1.332(6) yes
N4 . C16 . 1.335(7) yes
N4 . C20 . 1.348(6) yes
N5 . C21 . 1.341(6) yes
N5 . C25 . 1.349(6) yes
N6 . C26 . 1.337(6) yes
N6 . C30 . 1.339(6) yes
C1 . C2 . 1.370(8) yes
C1 . H11 . 0.970 no
C2 . C3 . 1.390(8) yes
C2 . H21 . 0.970 no
C3 . C4 . 1.362(8) yes
C3 . H31 . 0.970 no
C4 . C5 . 1.394(7) yes
C4 . H41 . 0.970 no
C5 . C6 . 1.494(6) yes
C6 . C7 . 1.363(6) yes
C7 . C8 . 1.397(7) yes
C7 . H71 . 0.970 no
C8 . O5 2_566 1.360(6) yes
C8 . C9 . 1.385(7) yes
C9 . C10 . 1.370(6) yes
C9 . H91 . 0.970 no
C10 . C11 . 1.489(7) yes
C11 . C12 . 1.387(7) yes
C12 . C13 . 1.395(8) yes
C12 . H121 . 0.970 no
C13 . C14 . 1.364(8) yes
C13 . H131 . 0.970 no
C14 . C15 . 1.373(7) yes
C14 . H141 . 0.970 no
C15 . H151 . 0.970 no
C16 . C17 . 1.400(8) yes
C16 . H161 . 0.970 no
C17 . C18 . 1.360(9) yes
C17 . H171 . 0.970 no
C18 . C19 . 1.373(8) yes
C18 . H181 . 0.970 no
C19 . C20 . 1.376(7) yes
C19 . H191 . 0.970 no
C20 . C21 . 1.484(7) yes
C21 . C22 . 1.378(7) yes
C22 . C23 . 1.378(8) yes
C22 . H221 . 0.970 no
C23 . C24 . 1.405(7) yes
C23 . O1 . 1.354(6) yes
C24 . C25 . 1.353(7) yes
C24 . H241 . 0.970 no
C25 . C26 . 1.497(7) yes
C26 . C27 . 1.352(7) yes
C27 . C28 . 1.394(8) yes
C27 . H271 . 0.970 no
C28 . C29 . 1.338(8) yes
C28 . H281 . 0.970 no
C29 . C30 . 1.383(8) yes
C29 . H291 . 0.970 no
C30 . H301 . 0.970 no
C31 . C32 . 1.501(8) yes
C31 . O1 . 1.451(6) yes
C31 . H311 . 0.970 no
C31 . H312 . 0.970 no
C32 . O2 . 1.409(7) yes
C32 . H321 . 0.970 no
C32 . H322 . 0.970 no
C33 . C34 . 1.504(9) yes
C33 . O2 . 1.432(7) yes
C33 . H331 . 0.970 no
C33 . H332 . 0.970 no
C34 . O3 . 1.414(8) yes
C34 . H341 . 0.970 no
C34 . H342 . 0.970 no
C35 . C36 . 1.481(8) yes
C35 . O3 . 1.417(7) yes
C35 . H351 . 0.970 no
C35 . H352 . 0.970 no
C36 . O4 . 1.422(6) yes
C36 . H361 . 0.970 no
C36 . H362 . 0.970 no
C37 . C38 . 1.483(7) yes
C37 . O4 . 1.377(7) yes
C37 . H371 . 0.970 no
C37 . H372 . 0.970 no
C38 . O5 . 1.452(7) yes
C38 . H381 . 0.970 no
C38 . H382 . 0.970 no
P1 . F1 . 1.574(5) yes
P1 . F2 . 1.599(6) yes
P1 . F3 . 1.562(5) yes
P1 . F4 . 1.605(6) yes
P1 . F5 . 1.589(5) yes
P1 . F6 . 1.584(5) yes
P2 . F11 . 1.578(4) yes
P2 . F12 . 1.592(5) yes
P2 . F13 . 1.581(5) yes
P2 . F14 . 1.519(5) yes
P2 . F15 . 1.586(5) yes
P2 . F16 . 1.580(4) yes
N7 . C39 . 1.159(9) yes
C39 . C40 . 1.438(10) yes
C40 . H401 . 0.970 no
C40 . H402 . 0.970 no
C40 . H403 . 0.970 no
N8 . C41 . 1.165(8) yes
C41 . C42 . 1.450(10) yes
C42 . H421 . 0.970 no
C42 . H422 . 0.970 no
C42 . H423 . 0.970 no
N9 . C43 . 1.126(13) yes
C43 . C44 . 1.472(15) yes
C44 . H441 . 0.970 no
C44 . H442 . 0.970 no
C44 . H443 . 0.970 no
N10 . C45 . 1.086(13) yes
C45 . C46 . 1.341(14) yes
C46 . H461 . 0.970 no
C46 . H462 . 0.970 no
C46 . H463 . 0.970 no
