#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104373.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_4104373
loop_
_publ_author_name
'Alexander I. Prikhod'ko'
'Jean-Pierre Sauvage'
_publ_section_title
;
 Passing Two Strings through the Same Ring Using an Octahedral Metal
 Center as Template: A New Synthesis of [3]Rotaxanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6794
_journal_page_last               6807
_journal_paper_doi               10.1021/ja809267z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C96 H72 Co N6 O6, 3(F6 P), 4(C3 H6 O)'
_chemical_formula_sum            'C108 H96 Co F18 N6 O10 P3'
_chemical_formula_weight         2131.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.0363(5)
_cell_length_b                   13.1163(2)
_cell_length_c                   27.6377(6)
_cell_measurement_reflns_used    22082
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     9944.1(3)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            27572
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.2969
_reflns_number_gt                6081
_reflns_number_total             11272
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja809267z_si_003.cif
_cod_data_source_block           sauv4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4104373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.41643(14) 0.9777(3) 0.20052(16) 0.0259(9) Uani 1 1 d . . .
C2 C 0.38195(15) 0.9133(3) 0.16313(18) 0.0317(10) Uani 1 1 d . . .
H2 H 0.3517 0.9039 0.1633 0.038 Uiso 1 1 calc R . .
C3 C 0.39145(15) 0.8609(3) 0.12445(17) 0.0305(10) Uani 1 1 d . . .
C4 C 0.35733(17) 0.7926(3) 0.08543(18) 0.0381(11) Uani 1 1 d . . .
H4 H 0.3261 0.7835 0.0832 0.046 Uiso 1 1 calc R . .
C5 C 0.36951(18) 0.7409(3) 0.0517(2) 0.0422(12) Uani 1 1 d . . .
H5 H 0.3466 0.6953 0.0256 0.051 Uiso 1 1 calc R . .
C6 C 0.41577(18) 0.7532(3) 0.05438(19) 0.0399(11) Uani 1 1 d . . .
H6 H 0.4236 0.7134 0.0308 0.048 Uiso 1 1 calc R . .
C7 C 0.44933(17) 0.8193(3) 0.08919(18) 0.0333(10) Uani 1 1 d . . .
C8 C 0.43694(15) 0.8771(3) 0.12589(17) 0.0282(9) Uani 1 1 d . . .
C9 C 0.46968(15) 0.9444(3) 0.16435(16) 0.0260(9) Uani 1 1 d . . .
H9 H 0.5003 0.9549 0.1651 0.031 Uiso 1 1 calc R . .
C10 C 0.49729(16) 0.8328(3) 0.09148(18) 0.0334(10) Uani 1 1 d . . .
C11 C 0.53140(19) 0.7550(4) 0.1103(2) 0.0467(13) Uani 1 1 d . . .
H11 H 0.5236 0.6930 0.1221 0.056 Uiso 1 1 calc R . .
C12 C 0.5766(2) 0.7652(4) 0.1123(2) 0.0517(14) Uani 1 1 d . . .
H12 H 0.5991 0.7100 0.1247 0.062 Uiso 1 1 calc R . .
C13 C 0.58914(19) 0.8553(4) 0.0965(2) 0.0483(13) Uani 1 1 d . . .
C14 C 0.5559(2) 0.9340(4) 0.0770(2) 0.0505(14) Uani 1 1 d . . .
H14 H 0.5641 0.9955 0.0650 0.061 Uiso 1 1 calc R . .
C15 C 0.51038(19) 0.9237(4) 0.0747(2) 0.0438(12) Uani 1 1 d . . .
H15 H 0.4879 0.9788 0.0618 0.053 Uiso 1 1 calc R . .
C16 C 0.6649(2) 0.7908(6) 0.1080(3) 0.092(2) Uani 1 1 d . . .
H16A H 0.6778 0.7707 0.1465 0.137 Uiso 1 1 calc R . .
H16B H 0.6918 0.8109 0.1010 0.137 Uiso 1 1 calc R . .
H16C H 0.6474 0.7331 0.0844 0.137 Uiso 1 1 calc R . .
C17 C 0.41157(15) 1.0314(3) 0.24346(17) 0.0291(9) Uani 1 1 d . . .
C18 C 0.37451(15) 1.0196(3) 0.25612(18) 0.0334(10) Uani 1 1 d . . .
H18 H 0.3487 0.9738 0.2353 0.040 Uiso 1 1 calc R . .
C19 C 0.37376(16) 1.0747(3) 0.29994(18) 0.0339(10) Uani 1 1 d . . .
C20 C 0.33679(18) 1.0633(4) 0.3153(2) 0.0449(12) Uani 1 1 d . . .
H20 H 0.3105 1.0176 0.2960 0.054 Uiso 1 1 calc R . .
C21 C 0.33935(19) 1.1198(4) 0.3592(2) 0.0465(13) Uani 1 1 d . . .
H21 H 0.3152 1.1103 0.3708 0.056 Uiso 1 1 calc R . .
C22 C 0.37655(17) 1.1900(4) 0.38643(19) 0.0425(12) Uani 1 1 d . . .
H22 H 0.3769 1.2280 0.4159 0.051 Uiso 1 1 calc R . .
C23 C 0.41285(16) 1.2061(4) 0.37209(18) 0.0363(11) Uani 1 1 d . . .
C24 C 0.41161(15) 1.1454(3) 0.32776(17) 0.0307(10) Uani 1 1 d . . .
C25 C 0.44951(15) 1.1513(3) 0.31325(16) 0.0268(9) Uani 1 1 d . . .
H25 H 0.4757 1.1970 0.3330 0.032 Uiso 1 1 calc R . .
C26 C 0.45102(17) 1.2859(3) 0.39849(18) 0.0348(10) Uani 1 1 d . . .
C27 C 0.48202(17) 1.2827(4) 0.4544(2) 0.0409(11) Uani 1 1 d . . .
H27 H 0.4793 1.2282 0.4755 0.049 Uiso 1 1 calc R . .
C28 C 0.51706(18) 1.3580(4) 0.4802(2) 0.0410(11) Uani 1 1 d . . .
H28 H 0.5384 1.3543 0.5184 0.049 Uiso 1 1 calc R . .
C29 C 0.52048(17) 1.4385(3) 0.4494(2) 0.0372(11) Uani 1 1 d . . .
C30 C 0.48923(18) 1.4432(4) 0.39331(19) 0.0385(11) Uani 1 1 d . . .
H30 H 0.4915 1.4984 0.3723 0.046 Uiso 1 1 calc R . .
C31 C 0.45512(17) 1.3677(4) 0.36842(19) 0.0371(11) Uani 1 1 d . . .
H31 H 0.4340 1.3711 0.3301 0.045 Uiso 1 1 calc R . .
C32 C 0.58820(18) 1.5113(4) 0.5270(2) 0.0496(13) Uani 1 1 d . . .
H32A H 0.5715 1.5094 0.5495 0.074 Uiso 1 1 calc R . .
H32B H 0.6097 1.5709 0.5370 0.074 Uiso 1 1 calc R . .
H32C H 0.6076 1.4491 0.5331 0.074 Uiso 1 1 calc R . .
C33 C 0.52078(14) 1.3042(3) 0.27765(16) 0.0273(9) Uani 1 1 d . . .
C34 C 0.54315(15) 1.3906(3) 0.30727(18) 0.0300(10) Uani 1 1 d . . .
H34 H 0.5323 1.4560 0.2914 0.036 Uiso 1 1 calc R . .
C35 C 0.58152(15) 1.3827(3) 0.36023(17) 0.0287(9) Uani 1 1 d . . .
C36 C 0.60646(16) 1.4686(3) 0.39198(19) 0.0362(11) Uani 1 1 d . . .
H36 H 0.5971 1.5354 0.3775 0.043 Uiso 1 1 calc R . .
C37 C 0.64385(16) 1.4553(3) 0.44335(19) 0.0378(11) Uani 1 1 d . . .
H37 H 0.6609 1.5131 0.4643 0.045 Uiso 1 1 calc R . .
C38 C 0.65766(16) 1.3565(4) 0.46600(19) 0.0374(11) Uani 1 1 d . . .
H38 H 0.6838 1.3496 0.5020 0.045 Uiso 1 1 calc R . .
C39 C 0.63472(16) 1.2714(3) 0.43785(17) 0.0317(10) Uani 1 1 d . . .
C40 C 0.59557(15) 1.2833(3) 0.38328(16) 0.0265(9) Uani 1 1 d . . .
C41 C 0.57198(14) 1.1995(3) 0.34971(16) 0.0257(9) Uani 1 1 d . . .
H41 H 0.5825 1.1329 0.3639 0.031 Uiso 1 1 calc R . .
C42 C 0.65016(16) 1.1672(3) 0.46285(17) 0.0317(10) Uani 1 1 d . . .
C43 C 0.61921(17) 1.1040(3) 0.47326(19) 0.0378(11) Uani 1 1 d . . .
H43 H 0.5865 1.1249 0.4618 0.045 Uiso 1 1 calc R . .
C44 C 0.63490(17) 1.0135(4) 0.49938(19) 0.0388(11) Uani 1 1 d . . .
H44 H 0.6134 0.9722 0.5066 0.047 Uiso 1 1 calc R . .
C45 C 0.68258(18) 0.9809(4) 0.51572(18) 0.0382(11) Uani 1 1 d . . .
C46 C 0.71345(18) 1.0404(4) 0.5056(2) 0.0482(13) Uani 1 1 d . . .
H46 H 0.7458 1.0186 0.5162 0.058 Uiso 1 1 calc R . .
C47 C 0.69680(18) 1.1334(4) 0.4796(2) 0.0463(13) Uani 1 1 d . . .
H47 H 0.7186 1.1753 0.4732 0.056 Uiso 1 1 calc R . .
C48 C 0.7423(2) 0.8503(5) 0.5569(2) 0.0626(16) Uani 1 1 d . . .
H48A H 0.7466 0.8445 0.5241 0.094 Uiso 1 1 calc R . .
H48B H 0.7463 0.7830 0.5739 0.094 Uiso 1 1 calc R . .
H48C H 0.7667 0.8973 0.5829 0.094 Uiso 1 1 calc R . .
C49 C 0.6702(3) 0.2971(5) 0.2962(3) 0.0695(18) Uani 1 1 d . . .
C50 C 0.6970(3) 0.3004(7) 0.2631(3) 0.107(3) Uani 1 1 d . . .
H50A H 0.6750 0.3247 0.2261 0.160 Uiso 1 1 calc R . .
H50B H 0.7086 0.2319 0.2611 0.160 Uiso 1 1 calc R . .
H50C H 0.7248 0.3468 0.2805 0.160 Uiso 1 1 calc R . .
C51 C 0.7011(2) 0.2936(7) 0.3564(3) 0.095(3) Uani 1 1 d . . .
H51A H 0.6802 0.2881 0.3741 0.142 Uiso 1 1 calc R . .
H51B H 0.7206 0.3560 0.3687 0.142 Uiso 1 1 calc R . .
H51C H 0.7228 0.2344 0.3662 0.142 Uiso 1 1 calc R . .
C52 C 0.8147(6) 0.9066(11) 0.7173(7) 0.171(2) Uani 1 1 d . . .
C53 C 0.8621(5) 0.9113(9) 0.7272(6) 0.171(2) Uani 1 1 d . . .
H53A H 0.8659 0.9675 0.7061 0.256 Uiso 1 1 calc R . .
H53B H 0.8710 0.8470 0.7163 0.256 Uiso 1 1 calc R . .
H53C H 0.8833 0.9230 0.7663 0.256 Uiso 1 1 calc R . .
C54 C 0.8024(4) 0.8284(9) 0.7440(5) 0.171(2) Uani 1 1 d . . .
H54A H 0.7673 0.8305 0.7322 0.256 Uiso 1 1 calc R . .
H54B H 0.8204 0.8385 0.7837 0.256 Uiso 1 1 calc R . .
H54C H 0.8109 0.7620 0.7346 0.256 Uiso 1 1 calc R . .
N1 N 0.46036(11) 0.9946(2) 0.19985(13) 0.0227(7) Uani 1 1 d . . .
N2 N 0.45039(12) 1.0970(2) 0.27394(13) 0.0254(7) Uani 1 1 d . . .
N3 N 0.53590(12) 1.2086(2) 0.29944(13) 0.0233(7) Uani 1 1 d . . .
O1 O 0.63247(14) 0.8739(3) 0.09684(17) 0.0673(11) Uani 1 1 d . . .
O2 O 0.55314(12) 1.5178(2) 0.47081(14) 0.0457(8) Uani 1 1 d . . .
O3 O 0.69474(13) 0.8881(2) 0.54216(14) 0.0476(9) Uani 1 1 d . . .
O4 O 0.62553(16) 0.2965(4) 0.27476(18) 0.0820(14) Uani 1 1 d . . .
O5 O 0.7852(3) 0.9581(6) 0.6822(4) 0.171(2) Uani 1 1 d . . .
F1 F 0.7938(3) 0.9126(8) 0.4341(5) 0.1038(10) Uani 0.50 1 d P A 1
F2 F 0.7963(3) 1.0597(8) 0.4081(4) 0.1038(10) Uani 0.50 1 d P A 1
F3 F 0.8090(4) 0.9189(8) 0.3677(4) 0.1038(10) Uani 0.50 1 d P A 1
F4 F 0.7448(3) 1.0198(8) 0.3187(4) 0.1038(10) Uani 0.50 1 d P A 1
F5 F 0.7306(5) 0.8696(12) 0.3481(4) 0.1038(10) Uani 0.50 1 d P A 1
F6 F 0.7245(4) 1.0164(9) 0.3857(4) 0.1038(10) Uani 0.50 1 d P A 1
F1B F 0.7774(3) 0.9457(8) 0.4359(4) 0.1038(10) Uani 0.50 1 d P A 2
F2B F 0.8031(3) 1.0508(8) 0.3835(4) 0.1038(10) Uani 0.50 1 d P A 2
F3B F 0.8047(4) 0.8741(8) 0.3823(4) 0.1038(10) Uani 0.50 1 d P A 2
F4B F 0.7477(3) 0.9624(8) 0.3101(4) 0.1038(10) Uani 0.50 1 d P A 2
F5B F 0.7296(5) 0.8730(12) 0.3664(4) 0.1038(10) Uani 0.50 1 d P A 2
F6B F 0.7196(4) 1.0347(9) 0.3624(4) 0.1038(10) Uani 0.50 1 d P A 2
F7 F 0.47442(13) 0.7689(2) 0.26811(16) 0.0863(12) Uani 1 1 d . . .
F8 F 0.45456(13) 0.6803(2) 0.19032(14) 0.0783(11) Uani 1 1 d . . .
F9 F 0.47441(13) 0.5966(2) 0.26874(14) 0.0643(9) Uani 1 1 d . . .
P1 P 0.76638(6) 0.96118(13) 0.37420(7) 0.0622(5) Uani 1 1 d . . .
P2 P 0.5000 0.68300(14) 0.2500 0.0533(6) Uani 1 2 d S . .
Co1 Co 0.5000 1.09857(5) 0.2500 0.0225(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 N1 120.7(4) . .
C2 C1 C17 124.9(4) . .
N1 C1 C17 114.4(3) . .
C1 C2 C3 120.2(4) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C8 C3 C2 117.8(4) . .
C8 C3 C4 119.8(4) . .
C2 C3 C4 122.4(4) . .
C5 C4 C3 119.6(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.1(4) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 122.4(4) . .
C7 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
C6 C7 C8 117.6(4) . .
C6 C7 C10 122.4(4) . .
C8 C7 C10 120.0(4) . .
C9 C8 C3 118.8(4) . .
C9 C8 C7 121.8(4) . .
C3 C8 C7 119.3(4) . .
N1 C9 C8 123.3(4) . .
N1 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C11 C10 C15 117.4(4) . .
C11 C10 C7 120.5(4) . .
C15 C10 C7 122.1(4) . .
C12 C11 C10 121.8(5) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C13 C12 C11 120.1(5) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
O1 C13 C12 125.2(5) . .
O1 C13 C14 115.1(5) . .
C12 C13 C14 119.7(5) . .
C13 C14 C15 120.3(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.7(5) . .
C14 C15 H15 119.6 . .
C10 C15 H15 119.6 . .
O1 C16 H16A 109.5 . .
O1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 N2 120.7(4) . .
C18 C17 C1 125.5(4) . .
N2 C17 C1 113.7(3) . .
C17 C18 C19 121.0(4) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C20 C19 C24 119.7(4) . .
C20 C19 C18 123.0(4) . .
C24 C19 C18 117.3(4) . .
C21 C20 C19 119.0(5) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C22 C21 C20 121.2(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C23 C22 C21 122.1(4) . .
C23 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
C22 C23 C24 117.3(4) . .
C22 C23 C26 122.5(4) . .
C24 C23 C26 120.1(4) . .
C19 C24 C25 118.3(4) . .
C19 C24 C23 120.6(4) . .
C25 C24 C23 121.0(4) . .
N2 C25 C24 123.3(4) . .
N2 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
C27 C26 C31 118.5(4) . .
C27 C26 C23 120.1(4) . .
C31 C26 C23 121.3(4) . .
C26 C27 C28 121.1(4) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 119.3(4) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
O2 C29 C28 124.2(4) . .
O2 C29 C30 115.6(4) . .
C28 C29 C30 120.2(4) . .
C31 C30 C29 119.7(4) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C26 121.2(4) . .
C30 C31 H31 119.4 . .
C26 C31 H31 119.4 . .
O2 C32 H32A 109.5 . .
O2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N3 C33 C34 121.0(4) . .
N3 C33 C33 114.2(2) . 2_655
C34 C33 C33 124.8(2) . 2_655
C33 C34 C35 120.5(4) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C34 C35 C36 122.9(4) . .
C34 C35 C40 118.0(4) . .
C36 C35 C40 119.1(4) . .
C37 C36 C35 119.8(4) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C36 C37 C38 120.9(4) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C39 C38 C37 122.1(4) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C38 C39 C40 118.1(4) . .
C38 C39 C42 121.0(4) . .
C40 C39 C42 120.9(4) . .
C41 C40 C35 117.7(4) . .
C41 C40 C39 122.2(4) . .
C35 C40 C39 120.1(4) . .
N3 C41 C40 123.2(4) . .
N3 C41 H41 118.4 . .
C40 C41 H41 118.4 . .
C47 C42 C43 117.2(4) . .
C47 C42 C39 120.6(4) . .
C43 C42 C39 122.1(4) . .
C44 C43 C42 121.3(4) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C45 120.2(4) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C46 C45 O3 124.8(4) . .
C46 C45 C44 119.9(4) . .
O3 C45 C44 115.3(4) . .
C45 C46 C47 118.9(4) . .
C45 C46 H46 120.6 . .
C47 C46 H46 120.6 . .
C42 C47 C46 122.6(5) . .
C42 C47 H47 118.7 . .
C46 C47 H47 118.7 . .
O3 C48 H48A 109.5 . .
O3 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O3 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O4 C49 C51 122.1(6) . .
O4 C49 C50 122.0(7) . .
C51 C49 C50 115.8(6) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O5 C52 C53 119.1(16) . .
O5 C52 C54 123.0(16) . .
C53 C52 C54 117.2(15) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C52 C54 H54A 109.5 . .
C52 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C52 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C9 N1 C1 119.2(3) . .
C9 N1 Co1 126.9(3) . .
C1 N1 Co1 113.8(3) . .
C25 N2 C17 119.2(3) . .
C25 N2 Co1 127.2(3) . .
C17 N2 Co1 113.5(3) . .
C41 N3 C33 119.4(3) . .
C41 N3 Co1 126.8(3) . .
C33 N3 Co1 113.8(3) . .
C13 O1 C16 117.5(5) . .
C29 O2 C32 117.2(4) . .
C45 O3 C48 116.7(4) . .
F3 P1 F4 93.5(5) . .
F3 P1 F5 97.7(6) . .
F4 P1 F5 92.3(6) . .
F3 P1 F5B 109.4(6) . .
F4 P1 F5B 106.2(6) . .
F3 P1 F2B 71.8(5) . .
F4 P1 F2B 74.8(5) . .
F5 P1 F2B 162.4(6) . .
F5B P1 F2B 178.3(6) . .
F3 P1 F4B 75.9(5) . .
F5 P1 F4B 71.5(6) . .
F5B P1 F4B 89.5(5) . .
F2B P1 F4B 91.9(5) . .
F4 P1 F3B 116.3(6) . .
F5 P1 F3B 80.5(6) . .
F5B P1 F3B 86.4(6) . .
F2B P1 F3B 94.4(5) . .
F4B P1 F3B 91.4(5) . .
F3 P1 F1B 108.6(5) . .
F4 P1 F1B 153.8(5) . .
F5 P1 F1B 98.5(6) . .
F5B P1 F1B 80.3(5) . .
F2B P1 F1B 98.3(5) . .
F4B P1 F1B 169.7(5) . .
F3B P1 F1B 89.2(5) . .
F3 P1 F1 84.6(5) . .
F4 P1 F1 172.4(5) . .
F5 P1 F1 95.2(6) . .
F5B P1 F1 81.4(6) . .
F2B P1 F1 97.7(5) . .
F4B P1 F1 154.3(5) . .
F3B P1 F1 64.3(5) . .
F3 P1 F2 93.7(5) . .
F4 P1 F2 92.4(5) . .
F5 P1 F2 167.4(5) . .
F5B P1 F2 149.0(6) . .
F4B P1 F2 116.8(5) . .
F3B P1 F2 107.7(5) . .
F1B P1 F2 72.7(5) . .
F1 P1 F2 80.5(5) . .
F3 P1 F6B 158.0(5) . .
F4 P1 F6B 65.3(5) . .
F5 P1 F6B 89.4(6) . .
F5B P1 F6B 83.5(7) . .
F2B P1 F6B 95.7(5) . .
F4B P1 F6B 86.8(5) . .
F3B P1 F6B 169.8(5) . .
F1B P1 F6B 90.8(5) . .
F1 P1 F6B 115.6(5) . .
F2 P1 F6B 81.9(5) . .
F3 P1 F6 173.7(6) . .
F4 P1 F6 87.6(5) . .
F5 P1 F6 88.5(6) . .
F5B P1 F6 76.2(6) . .
F2B P1 F6 102.5(6) . .
F4B P1 F6 107.6(5) . .
F3B P1 F6 153.9(5) . .
F1B P1 F6 68.9(5) . .
F1 P1 F6 93.5(5) . .
F2 P1 F6 80.0(5) . .
F7 P2 F7 89.6(3) 2_655 .
F7 P2 F8 91.18(19) 2_655 .
F7 P2 F8 90.64(19) . .
F7 P2 F8 90.64(19) 2_655 2_655
F7 P2 F8 91.18(19) . 2_655
F8 P2 F8 177.4(3) . 2_655
F7 P2 F9 90.22(18) 2_655 2_655
F7 P2 F9 179.6(2) . 2_655
F8 P2 F9 88.98(19) . 2_655
F8 P2 F9 89.21(18) 2_655 2_655
F7 P2 F9 179.6(2) 2_655 .
F7 P2 F9 90.22(18) . .
F8 P2 F9 89.21(18) . .
F8 P2 F9 88.98(19) 2_655 .
F9 P2 F9 90.0(2) 2_655 .
N1 Co1 N1 89.66(19) . 2_655
N1 Co1 N2 95.09(13) . 2_655
N1 Co1 N2 84.03(13) 2_655 2_655
N1 Co1 N2 84.03(13) . .
N1 Co1 N2 95.09(13) 2_655 .
N2 Co1 N2 178.77(19) 2_655 .
N1 Co1 N3 176.06(13) . .
N1 Co1 N3 93.27(13) 2_655 .
N2 Co1 N3 87.84(13) 2_655 .
N2 Co1 N3 93.08(13) . .
N1 Co1 N3 93.27(13) . 2_655
N1 Co1 N3 176.06(13) 2_655 2_655
N2 Co1 N3 93.08(13) 2_655 2_655
N2 Co1 N3 87.84(13) . 2_655
N3 Co1 N3 83.92(19) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.376(6) .
C1 N1 1.390(5) .
C1 C17 1.447(6) .
C2 C3 1.413(6) .
C2 H2 0.9500 .
C3 C8 1.410(6) .
C3 C4 1.421(6) .
C4 C5 1.342(6) .
C4 H4 0.9500 .
C5 C6 1.412(7) .
C5 H5 0.9500 .
C6 C7 1.351(6) .
C6 H6 0.9500 .
C7 C8 1.455(6) .
C7 C10 1.471(6) .
C8 C9 1.390(6) .
C9 N1 1.321(5) .
C9 H9 0.9500 .
C10 C11 1.385(7) .
C10 C15 1.406(7) .
C11 C12 1.385(7) .
C11 H11 0.9500 .
C12 C13 1.378(8) .
C12 H12 0.9500 .
C13 O1 1.362(6) .
C13 C14 1.379(8) .
C14 C15 1.391(7) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 O1 1.416(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.359(6) .
C17 N2 1.397(5) .
C18 C19 1.420(6) .
C18 H18 0.9500 .
C19 C20 1.405(6) .
C19 C24 1.409(6) .
C20 C21 1.393(7) .
C20 H20 0.9500 .
C21 C22 1.390(7) .
C21 H21 0.9500 .
C22 C23 1.375(6) .
C22 H22 0.9500 .
C23 C24 1.446(6) .
C23 C26 1.491(6) .
C24 C25 1.411(5) .
C25 N2 1.310(5) .
C25 H25 0.9500 .
C26 C27 1.388(6) .
C26 C31 1.398(6) .
C27 C28 1.393(7) .
C27 H27 0.9500 .
C28 C29 1.391(7) .
C28 H28 0.9500 .
C29 O2 1.378(5) .
C29 C30 1.394(6) .
C30 C31 1.376(7) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 O2 1.421(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N3 1.375(5) .
C33 C34 1.380(6) .
C33 C33 1.468(8) 2_655
C34 C35 1.393(6) .
C34 H34 0.9500 .
C35 C36 1.416(6) .
C35 C40 1.426(6) .
C36 C37 1.361(6) .
C36 H36 0.9500 .
C37 C38 1.416(6) .
C37 H37 0.9500 .
C38 C39 1.357(6) .
C38 H38 0.9500 .
C39 C40 1.436(6) .
C39 C42 1.505(6) .
C40 C41 1.404(5) .
C41 N3 1.320(5) .
C41 H41 0.9500 .
C42 C47 1.371(6) .
C42 C43 1.397(6) .
C43 C44 1.356(6) .
C43 H43 0.9500 .
C44 C45 1.397(6) .
C44 H44 0.9500 .
C45 C46 1.363(7) .
C45 O3 1.378(5) .
C46 C47 1.386(7) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 O3 1.424(6) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 O4 1.228(7) .
C49 C51 1.482(9) .
C49 C50 1.495(9) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 O5 1.186(15) .
C52 C53 1.364(17) .
C52 C54 1.417(16) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
N1 Co1 1.924(3) .
N2 Co1 1.940(3) .
N3 Co1 1.941(3) .
F1 P1 1.599(11) .
F2 P1 1.611(11) .
F3 P1 1.520(11) .
F4 P1 1.559(10) .
F5 P1 1.563(14) .
F6 P1 1.644(12) .
F1B P1 1.588(11) .
F2B P1 1.572(11) .
F3B P1 1.587(11) .
F4B P1 1.585(10) .
F5B P1 1.567(14) .
F6B P1 1.643(11) .
F7 P2 1.588(4) .
F8 P2 1.592(3) .
F9 P2 1.603(3) .
P2 F7 1.588(4) 2_655
P2 F8 1.592(3) 2_655
P2 F9 1.603(3) 2_655
Co1 N1 1.924(3) 2_655
Co1 N2 1.940(3) 2_655
Co1 N3 1.941(3) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 1.8(6) . .
C17 C1 C2 C3 -177.0(4) . .
C1 C2 C3 C8 0.2(6) . .
C1 C2 C3 C4 179.2(4) . .
C8 C3 C4 C5 2.6(7) . .
C2 C3 C4 C5 -176.4(4) . .
C3 C4 C5 C6 0.1(7) . .
C4 C5 C6 C7 -2.3(7) . .
C5 C6 C7 C8 1.7(7) . .
C5 C6 C7 C10 -179.3(4) . .
C2 C3 C8 C9 -1.1(6) . .
C4 C3 C8 C9 179.9(4) . .
C2 C3 C8 C7 175.8(4) . .
C4 C3 C8 C7 -3.2(6) . .
C6 C7 C8 C9 177.9(4) . .
C10 C7 C8 C9 -1.2(6) . .
C6 C7 C8 C3 1.0(6) . .
C10 C7 C8 C3 -178.0(4) . .
C3 C8 C9 N1 -0.1(6) . .
C7 C8 C9 N1 -176.9(4) . .
C6 C7 C10 C11 -67.5(6) . .
C8 C7 C10 C11 111.5(5) . .
C6 C7 C10 C15 112.3(5) . .
C8 C7 C10 C15 -68.8(6) . .
C15 C10 C11 C12 -0.5(7) . .
C7 C10 C11 C12 179.3(5) . .
C10 C11 C12 C13 1.4(8) . .
C11 C12 C13 O1 179.9(5) . .
C11 C12 C13 C14 -2.0(8) . .
O1 C13 C14 C15 -179.9(5) . .
C12 C13 C14 C15 1.8(8) . .
C13 C14 C15 C10 -0.9(8) . .
C11 C10 C15 C14 0.3(7) . .
C7 C10 C15 C14 -179.5(4) . .
C2 C1 C17 C18 5.9(7) . .
N1 C1 C17 C18 -172.9(4) . .
C2 C1 C17 N2 -176.3(4) . .
N1 C1 C17 N2 4.8(5) . .
N2 C17 C18 C19 1.1(6) . .
C1 C17 C18 C19 178.7(4) . .
C17 C18 C19 C20 -178.5(4) . .
C17 C18 C19 C24 3.0(7) . .
C24 C19 C20 C21 -2.3(7) . .
C18 C19 C20 C21 179.3(5) . .
C19 C20 C21 C22 2.7(8) . .
C20 C21 C22 C23 -0.9(8) . .
C21 C22 C23 C24 -1.2(7) . .
C21 C22 C23 C26 175.8(5) . .
C20 C19 C24 C25 176.8(4) . .
C18 C19 C24 C25 -4.7(6) . .
C20 C19 C24 C23 0.2(7) . .
C18 C19 C24 C23 178.7(4) . .
C22 C23 C24 C19 1.5(7) . .
C26 C23 C24 C19 -175.5(4) . .
C22 C23 C24 C25 -175.0(4) . .
C26 C23 C24 C25 8.0(6) . .
C19 C24 C25 N2 2.5(6) . .
C23 C24 C25 N2 179.0(4) . .
C22 C23 C26 C27 60.3(6) . .
C24 C23 C26 C27 -122.8(5) . .
C22 C23 C26 C31 -116.8(5) . .
C24 C23 C26 C31 60.1(6) . .
C31 C26 C27 C28 -1.0(7) . .
C23 C26 C27 C28 -178.2(4) . .
C26 C27 C28 C29 0.9(7) . .
C27 C28 C29 O2 178.9(4) . .
C27 C28 C29 C30 -0.3(7) . .
O2 C29 C30 C31 -179.5(4) . .
C28 C29 C30 C31 -0.3(7) . .
C29 C30 C31 C26 0.2(7) . .
C27 C26 C31 C30 0.4(7) . .
C23 C26 C31 C30 177.6(4) . .
N3 C33 C34 C35 -0.4(6) . .
C33 C33 C34 C35 178.0(5) 2_655 .
C33 C34 C35 C36 178.6(4) . .
C33 C34 C35 C40 -2.2(6) . .
C34 C35 C36 C37 -179.6(4) . .
C40 C35 C36 C37 1.2(6) . .
C35 C36 C37 C38 -1.2(7) . .
C36 C37 C38 C39 0.3(7) . .
C37 C38 C39 C40 0.6(6) . .
C37 C38 C39 C42 179.9(4) . .
C34 C35 C40 C41 4.2(6) . .
C36 C35 C40 C41 -176.5(4) . .
C34 C35 C40 C39 -179.6(4) . .
C36 C35 C40 C39 -0.4(6) . .
C38 C39 C40 C41 175.5(4) . .
C42 C39 C40 C41 -3.9(6) . .
C38 C39 C40 C35 -0.5(6) . .
C42 C39 C40 C35 -179.9(4) . .
C35 C40 C41 N3 -4.0(6) . .
C39 C40 C41 N3 180.0(4) . .
C38 C39 C42 C47 -59.2(6) . .
C40 C39 C42 C47 120.1(5) . .
C38 C39 C42 C43 116.5(5) . .
C40 C39 C42 C43 -64.2(6) . .
C47 C42 C43 C44 0.6(7) . .
C39 C42 C43 C44 -175.2(4) . .
C42 C43 C44 C45 -1.0(7) . .
C43 C44 C45 C46 0.3(7) . .
C43 C44 C45 O3 179.7(4) . .
O3 C45 C46 C47 -178.6(5) . .
C44 C45 C46 C47 0.7(8) . .
C43 C42 C47 C46 0.4(7) . .
C39 C42 C47 C46 176.3(5) . .
C45 C46 C47 C42 -1.1(8) . .
C8 C9 N1 C1 2.1(6) . .
C8 C9 N1 Co1 -173.7(3) . .
C2 C1 N1 C9 -3.0(6) . .
C17 C1 N1 C9 176.0(3) . .
C2 C1 N1 Co1 173.4(3) . .
C17 C1 N1 Co1 -7.7(4) . .
C24 C25 N2 C17 1.7(6) . .
C24 C25 N2 Co1 179.7(3) . .
C18 C17 N2 C25 -3.6(6) . .
C1 C17 N2 C25 178.6(4) . .
C18 C17 N2 Co1 178.2(3) . .
C1 C17 N2 Co1 0.3(4) . .
C40 C41 N3 C33 1.4(6) . .
C40 C41 N3 Co1 -178.8(3) . .
C34 C33 N3 C41 0.8(6) . .
C33 C33 N3 C41 -177.7(4) 2_655 .
C34 C33 N3 Co1 -178.9(3) . .
C33 C33 N3 Co1 2.5(5) 2_655 .
C12 C13 O1 C16 8.1(8) . .
C14 C13 O1 C16 -170.2(5) . .
C28 C29 O2 C32 5.8(6) . .
C30 C29 O2 C32 -175.0(4) . .
C46 C45 O3 C48 -3.8(7) . .
C44 C45 O3 C48 176.9(4) . .
C9 N1 Co1 N1 -82.6(3) . 2_655
C1 N1 Co1 N1 101.4(3) . 2_655
C9 N1 Co1 N2 1.4(3) . 2_655
C1 N1 Co1 N2 -174.6(3) . 2_655
C9 N1 Co1 N2 -177.8(3) . .
C1 N1 Co1 N2 6.3(3) . .
C9 N1 Co1 N3 94.7(3) . 2_655
C1 N1 Co1 N3 -81.2(3) . 2_655
C25 N2 Co1 N1 178.4(4) . .
C17 N2 Co1 N1 -3.6(3) . .
C25 N2 Co1 N1 89.2(3) . 2_655
C17 N2 Co1 N1 -92.7(3) . 2_655
C25 N2 Co1 N3 -4.3(3) . .
C17 N2 Co1 N3 173.7(3) . .
C25 N2 Co1 N3 -88.1(3) . 2_655
C17 N2 Co1 N3 89.9(3) . 2_655
C41 N3 Co1 N1 -3.5(3) . 2_655
C33 N3 Co1 N1 176.3(3) . 2_655
C41 N3 Co1 N2 -87.3(3) . 2_655
C33 N3 Co1 N2 92.4(3) . 2_655
C41 N3 Co1 N2 91.8(3) . .
C33 N3 Co1 N2 -88.4(3) . .
C41 N3 Co1 N3 179.3(4) . 2_655
C33 N3 Co1 N3 -0.9(2) . 2_655
