#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:05:11 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/95/7049558.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_7049558
loop_
_publ_author_name
'Shen, Kaiji'
'Diskin-Posner, Yael'
'Shimon, Linda J. W.'
'Leitus, Gregory'
'Carmieli, Raanan'
'Neumann, Ronny'
_publ_section_title
;
 Aerobic oxygenation catalyzed by first row transition metal complexes
 coordinated by tetradentate mono-carbon bridged bis-phenanthroline
 ligands: intra- versus intermolecular carbon-hydrogen bond activation.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6396
_journal_page_last               6407
_journal_paper_doi               10.1039/c9dt00828d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C58 H46 Co2 N8 O2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C62 H52 Co2 F12 N10 O2 P2'
_chemical_formula_weight         1376.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-12-02 deposited with the CCDC.    2019-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                102.318(2)
_cell_angle_beta                 97.292(2)
_cell_angle_gamma                92.148(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4342(2)
_cell_length_b                   12.4800(3)
_cell_length_c                   12.6695(2)
_cell_measurement_reflns_used    10629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.2040
_cell_measurement_theta_min      4.5520
_cell_volume                     1442.35(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24449
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         4.522
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0983P)²+0.7214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1526
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5247
_reflns_number_total             5864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00828d2.cif
_cod_data_source_block           compound10
_cod_depositor_comments
'Adding full bibliography for 7049557--7049569.cif.'
_cod_database_code               7049558
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
CO01 Co 0.58101(4) 0.46595(3) 0.39968(3) 0.02439(14) Uani 1 1 d . .
O1 O 0.47096(19) 0.38937(15) 0.49979(15) 0.0260(4) Uani 1 1 d . .
N004 N 0.7283(2) 0.36991(18) 0.45826(18) 0.0245(4) Uani 1 1 d . .
N005 N 0.7848(2) 0.52300(19) 0.35064(18) 0.0264(5) Uani 1 1 d . .
N006 N 0.5416(2) 0.45852(19) 0.70589(18) 0.0252(5) Uani 1 1 d . .
N008 N 0.4537(3) 0.6605(2) 0.7617(2) 0.0303(5) Uani 1 1 d . .
C1 C 0.8141(3) 0.6020(2) 0.3002(2) 0.0308(6) Uani 1 1 d . .
H1 H 0.743289 0.652375 0.289934 0.037 Uiso 1 1 calc R U
C2 C 0.9459(3) 0.6149(3) 0.2610(2) 0.0350(6) Uani 1 1 d . .
H2 H 0.962791 0.672243 0.224469 0.042 Uiso 1 1 calc R U
C3 C 1.0492(3) 0.5431(3) 0.2765(2) 0.0349(6) Uani 1 1 d . .
H3 H 1.137822 0.549634 0.249457 0.042 Uiso 1 1 calc R U
C4 C 1.0239(3) 0.4603(3) 0.3321(2) 0.0308(6) Uani 1 1 d . .
C5 C 0.8890(3) 0.4535(2) 0.3673(2) 0.0257(5) Uani 1 1 d . .
C6 C 1.1258(3) 0.3820(3) 0.3540(2) 0.0351(6) Uani 1 1 d . .
H6 H 1.217954 0.386910 0.332071 0.042 Uiso 1 1 calc R U
C7 C 1.0930(3) 0.3016(3) 0.4053(2) 0.0357(7) Uani 1 1 d . .
H7 H 1.162009 0.250437 0.417369 0.043 Uiso 1 1 calc R U
C8 C 0.9565(3) 0.2922(2) 0.4417(2) 0.0289(6) Uani 1 1 d . .
C9 C 0.8580(3) 0.3700(2) 0.4239(2) 0.0251(5) Uani 1 1 d . .
C10 C 0.9121(3) 0.2109(2) 0.4940(2) 0.0312(6) Uani 1 1 d . .
H10 H 0.974086 0.155305 0.506595 0.037 Uiso 1 1 calc R U
C11 C 0.7788(3) 0.2118(2) 0.5271(2) 0.0302(6) Uani 1 1 d . .
H11 H 0.748292 0.156321 0.561808 0.036 Uiso 1 1 calc R U
C12 C 0.6877(3) 0.2944(2) 0.5096(2) 0.0251(5) Uani 1 1 d . .
C13 C 0.5397(3) 0.3118(2) 0.5480(2) 0.0269(5) Uani 1 1 d . .
C14 C 0.5714(3) 0.3552(2) 0.6723(2) 0.0269(5) Uani 1 1 d . .
C15 C 0.6339(3) 0.2960(3) 0.7472(3) 0.0333(6) Uani 1 1 d . .
H15 H 0.649102 0.220281 0.723675 0.040 Uiso 1 1 calc R U
C16 C 0.6725(3) 0.3484(3) 0.8544(3) 0.0343(6) Uani 1 1 d . .
H16 H 0.716492 0.309141 0.904871 0.041 Uiso 1 1 calc R U
C17 C 0.6473(3) 0.4603(3) 0.8901(2) 0.0311(6) Uani 1 1 d . .
C18 C 0.5751(3) 0.5107(2) 0.8116(2) 0.0280(6) Uani 1 1 d . .
C19 C 0.6880(3) 0.5244(3) 0.9986(2) 0.0357(6) Uani 1 1 d . .
H19 H 0.740333 0.492450 1.051850 0.043 Uiso 1 1 calc R U
C20 C 0.6528(3) 0.6302(3) 1.0262(2) 0.0357(6) Uani 1 1 d . .
H20 H 0.683049 0.671662 1.098214 0.043 Uiso 1 1 calc R U
C21 C 0.5704(3) 0.6810(3) 0.9488(2) 0.0326(6) Uani 1 1 d . .
C22 C 0.5327(3) 0.6213(2) 0.8410(2) 0.0274(5) Uani 1 1 d . .
C23 C 0.5233(4) 0.7880(3) 0.9751(3) 0.0384(7) Uani 1 1 d . .
H23 H 0.548044 0.832548 1.046398 0.046 Uiso 1 1 calc R U
C24 C 0.4413(4) 0.8265(3) 0.8962(3) 0.0415(7) Uani 1 1 d . .
H24 H 0.406483 0.897821 0.912699 0.050 Uiso 1 1 calc R U
C25 C 0.4085(3) 0.7603(3) 0.7903(3) 0.0380(7) Uani 1 1 d . .
H25 H 0.351045 0.788632 0.736750 0.046 Uiso 1 1 calc R U
C26 C 0.4515(3) 0.2045(2) 0.5250(3) 0.0350(7) Uani 1 1 d . U
H26A H 0.359120 0.217217 0.553378 0.042 Uiso 1 1 calc R U
H26B H 0.502437 0.153419 0.564144 0.042 Uiso 1 1 calc R U
C27 C 0.4223(4) 0.1510(3) 0.4027(4) 0.0524(9) Uani 1 1 d . U
H27A H 0.381293 0.206311 0.364242 0.063 Uiso 1 1 calc R U
H27B H 0.515593 0.134228 0.377220 0.063 Uiso 1 1 calc R U
C28 C 0.3235(5) 0.0464(4) 0.3665(4) 0.0655(12) Uani 1 1 d . U
H28A H 0.228275 0.063141 0.388264 0.079 Uiso 1 1 calc R U
H28B H 0.361966 -0.008884 0.406165 0.079 Uiso 1 1 calc R U
C29 C 0.3037(6) -0.0056(4) 0.2417(5) 0.0801(15) Uani 1 1 d . .
H29A H 0.266652 0.048411 0.201138 0.120 Uiso 1 1 calc R U
H29B H 0.235886 -0.070280 0.225609 0.120 Uiso 1 1 calc R U
H29C H 0.396227 -0.027662 0.219812 0.120 Uiso 1 1 calc R U
P1 P 0.82365(10) -0.05504(7) 0.25428(7) 0.0445(2) Uani 1 1 d . .
F1 F 0.9433(4) -0.1338(3) 0.2114(4) 0.1023(11) Uani 1 1 d . .
F2 F 0.7127(3) -0.1587(2) 0.2368(2) 0.0713(7) Uani 1 1 d . .
F3 F 0.8689(4) -0.0639(3) 0.3756(2) 0.0871(9) Uani 1 1 d . .
F4 F 0.7058(3) 0.0242(2) 0.2907(2) 0.0699(7) Uani 1 1 d . .
F5 F 0.9352(3) 0.0472(2) 0.2710(2) 0.0697(7) Uani 1 1 d . .
F6 F 0.7778(3) -0.0458(2) 0.1293(2) 0.0731(7) Uani 1 1 d . .
N015 N 0.8725(6) 0.3169(4) 0.0898(4) 0.0877(14) Uani 1 1 d . .
C30 C 0.9520(6) 0.2515(4) 0.0840(4) 0.0687(12) Uani 1 1 d . .
C31 C 1.0524(8) 0.1669(6) 0.0819(6) 0.099(2) Uani 1 1 d . .
H31A H 1.149186 0.200798 0.108984 0.148 Uiso 1 1 calc R U
H31B H 1.049522 0.124684 0.006828 0.148 Uiso 1 1 calc R U
H31C H 1.026664 0.117702 0.128261 0.148 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
N004 CO01 N006 161.19(9) . 2_666
N004 CO01 O1 120.37(8) . 2_666
N006 CO01 O1 76.24(8) 2_666 2_666
N004 CO01 O1 76.50(8) . .
N006 CO01 O1 116.44(8) 2_666 .
O1 CO01 O1 83.84(8) 2_666 .
N004 CO01 N005 76.48(9) . .
N006 CO01 N005 92.45(9) 2_666 .
O1 CO01 N005 100.74(8) 2_666 .
O1 CO01 N005 150.89(8) . .
N004 CO01 N008 88.70(9) . 2_666
N006 CO01 N008 75.52(9) 2_666 2_666
O1 CO01 N008 150.83(8) 2_666 2_666
O1 CO01 N008 102.40(8) . 2_666
N005 CO01 N008 87.60(9) . 2_666
C13 O1 CO01 118.59(16) . 2_666
C13 O1 CO01 118.23(15) . .
CO01 O1 CO01 96.16(8) 2_666 .
C12 N004 C9 121.0(2) . .
C12 N004 CO01 119.91(17) . .
C9 N004 CO01 117.72(18) . .
C1 N005 C5 117.7(2) . .
C1 N005 CO01 131.53(19) . .
C5 N005 CO01 110.37(18) . .
C14 N006 C18 120.9(2) . .
C14 N006 CO01 119.32(18) . 2_666
C18 N006 CO01 119.27(18) . 2_666
C25 N008 C22 116.9(3) . .
C25 N008 CO01 131.7(2) . 2_666
C22 N008 CO01 111.34(18) . 2_666
N005 C1 C2 123.0(3) . .
N005 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.8(3) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 117.0(3) . .
C3 C4 C6 124.3(3) . .
C5 C4 C6 118.6(3) . .
N005 C5 C4 123.5(3) . .
N005 C5 C9 117.4(2) . .
C4 C5 C9 119.1(2) . .
C7 C6 C4 121.4(3) . .
C7 C6 H6 119.3 . .
C4 C6 H6 119.3 . .
C6 C7 C8 121.3(3) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C9 C8 C10 116.7(3) . .
C9 C8 C7 117.9(3) . .
C10 C8 C7 125.4(3) . .
N004 C9 C8 122.2(3) . .
N004 C9 C5 116.2(2) . .
C8 C9 C5 121.6(2) . .
C11 C10 C8 119.9(3) . .
C11 C10 H10 120.0 . .
C8 C10 H10 120.0 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
N004 C12 C11 120.0(2) . .
N004 C12 C13 113.2(2) . .
C11 C12 C13 126.8(2) . .
O1 C13 C26 112.1(2) . .
O1 C13 C14 110.0(2) . .
C26 C13 C14 108.7(2) . .
O1 C13 C12 110.1(2) . .
C26 C13 C12 110.6(2) . .
C14 C13 C12 105.2(2) . .
N006 C14 C15 120.4(3) . .
N006 C14 C13 114.2(2) . .
C15 C14 C13 125.3(3) . .
C16 C15 C14 119.5(3) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C17 120.4(3) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 116.2(3) . .
C18 C17 C19 118.5(3) . .
C16 C17 C19 125.3(3) . .
N006 C18 C17 122.3(3) . .
N006 C18 C22 116.6(2) . .
C17 C18 C22 121.1(3) . .
C20 C19 C17 120.8(3) . .
C20 C19 H19 119.6 . .
C17 C19 H19 119.6 . .
C19 C20 C21 121.5(3) . .
C19 C20 H20 119.3 . .
C21 C20 H20 119.3 . .
C22 C21 C23 117.3(3) . .
C22 C21 C20 119.0(3) . .
C23 C21 C20 123.7(3) . .
N008 C22 C21 124.0(3) . .
N008 C22 C18 117.0(2) . .
C21 C22 C18 119.0(3) . .
C24 C23 C21 118.8(3) . .
C24 C23 H23 120.6 . .
C21 C23 H23 120.6 . .
C23 C24 C25 119.8(3) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
N008 C25 C24 123.3(3) . .
N008 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C13 C26 C27 112.5(3) . .
C13 C26 H26A 109.1 . .
C27 C26 H26A 109.1 . .
C13 C26 H26B 109.1 . .
C27 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
C28 C27 C26 118.2(4) . .
C28 C27 H27A 107.8 . .
C26 C27 H27A 107.8 . .
C28 C27 H27B 107.8 . .
C26 C27 H27B 107.8 . .
H27A C27 H27B 107.1 . .
C27 C28 C29 115.2(4) . .
C27 C28 H28A 108.5 . .
C29 C28 H28A 108.5 . .
C27 C28 H28B 108.5 . .
C29 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
F4 P1 F3 90.42(17) . .
F4 P1 F5 89.97(15) . .
F3 P1 F5 90.28(17) . .
F4 P1 F2 90.65(16) . .
F3 P1 F2 89.87(16) . .
F5 P1 F2 179.35(16) . .
F4 P1 F1 177.05(19) . .
F3 P1 F1 92.4(2) . .
F5 P1 F1 89.13(18) . .
F2 P1 F1 90.24(18) . .
F4 P1 F6 89.76(16) . .
F3 P1 F6 179.74(19) . .
F5 P1 F6 89.52(15) . .
F2 P1 F6 90.33(15) . .
F1 P1 F6 87.43(19) . .
N015 C30 C31 177.2(6) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
CO01 N004 2.040(2) .
CO01 N006 2.060(2) 2_666
CO01 O1 2.0896(19) 2_666
CO01 O1 2.0922(19) .
CO01 N005 2.231(2) .
CO01 N008 2.279(2) 2_666
O1 C13 1.388(3) .
O1 CO01 2.0896(19) 2_666
N004 C12 1.325(4) .
N004 C9 1.349(3) .
N005 C1 1.323(4) .
N005 C5 1.361(3) .
N006 C14 1.321(4) .
N006 C18 1.350(4) .
N006 CO01 2.060(2) 2_666
N008 C25 1.323(4) .
N008 C22 1.360(4) .
N008 CO01 2.279(2) 2_666
C1 C2 1.413(4) .
C1 H1 0.9500 .
C2 C3 1.372(5) .
C2 H2 0.9500 .
C3 C4 1.399(4) .
C3 H3 0.9500 .
C4 C5 1.406(4) .
C4 C6 1.440(4) .
C5 C9 1.426(4) .
C6 C7 1.352(5) .
C6 H6 0.9500 .
C7 C8 1.431(4) .
C7 H7 0.9500 .
C8 C9 1.402(4) .
C8 C10 1.404(4) .
C10 C11 1.375(4) .
C10 H10 0.9500 .
C11 C12 1.402(4) .
C11 H11 0.9500 .
C12 C13 1.544(4) .
C13 C26 1.503(4) .
C13 C14 1.538(4) .
C14 C15 1.410(4) .
C15 C16 1.372(4) .
C15 H15 0.9500 .
C16 C17 1.412(4) .
C16 H16 0.9500 .
C17 C18 1.405(4) .
C17 C19 1.432(4) .
C18 C22 1.437(4) .
C19 C20 1.357(5) .
C19 H19 0.9500 .
C20 C21 1.442(4) .
C20 H20 0.9500 .
C21 C22 1.404(4) .
C21 C23 1.408(4) .
C23 C24 1.366(5) .
C23 H23 0.9500 .
C24 C25 1.407(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.536(6) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.525(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.561(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
P1 F4 1.563(2) .
P1 F3 1.570(3) .
P1 F5 1.583(3) .
P1 F2 1.592(3) .
P1 F1 1.596(3) .
P1 F6 1.617(3) .
N015 C30 1.126(6) .
C30 C31 1.443(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
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
C5 N005 C1 C2 1.8(4) .
CO01 N005 C1 C2 -169.8(2) .
N005 C1 C2 C3 -0.6(5) .
C1 C2 C3 C4 -1.2(4) .
C2 C3 C4 C5 1.7(4) .
C2 C3 C4 C6 -179.0(3) .
C1 N005 C5 C4 -1.2(4) .
CO01 N005 C5 C4 172.1(2) .
C1 N005 C5 C9 178.6(2) .
CO01 N005 C5 C9 -8.1(3) .
C3 C4 C5 N005 -0.5(4) .
C6 C4 C5 N005 -179.9(3) .
C3 C4 C5 C9 179.7(2) .
C6 C4 C5 C9 0.4(4) .
C3 C4 C6 C7 -177.9(3) .
C5 C4 C6 C7 1.4(4) .
C4 C6 C7 C8 -1.2(5) .
C6 C7 C8 C9 -0.9(4) .
C6 C7 C8 C10 179.0(3) .
C12 N004 C9 C8 -0.8(4) .
CO01 N004 C9 C8 -167.3(2) .
C12 N004 C9 C5 178.5(2) .
CO01 N004 C9 C5 12.0(3) .
C10 C8 C9 N004 2.1(4) .
C7 C8 C9 N004 -177.9(2) .
C10 C8 C9 C5 -177.2(2) .
C7 C8 C9 C5 2.8(4) .
N005 C5 C9 N004 -1.6(4) .
C4 C5 C9 N004 178.2(2) .
N005 C5 C9 C8 177.7(2) .
C4 C5 C9 C8 -2.5(4) .
C9 C8 C10 C11 -1.3(4) .
C7 C8 C10 C11 178.7(3) .
C8 C10 C11 C12 -0.7(4) .
C9 N004 C12 C11 -1.3(4) .
CO01 N004 C12 C11 164.9(2) .
C9 N004 C12 C13 176.8(2) .
CO01 N004 C12 C13 -17.0(3) .
C10 C11 C12 N004 2.0(4) .
C10 C11 C12 C13 -175.8(3) .
CO01 O1 C13 C26 117.8(2) 2_666
CO01 O1 C13 C26 -126.6(2) .
CO01 O1 C13 C14 -3.2(3) 2_666
CO01 O1 C13 C14 112.4(2) .
CO01 O1 C13 C12 -118.64(19) 2_666
CO01 O1 C13 C12 -3.1(3) .
N004 C12 C13 O1 12.4(3) .
C11 C12 C13 O1 -169.7(3) .
N004 C12 C13 C26 136.8(3) .
C11 C12 C13 C26 -45.3(4) .
N004 C12 C13 C14 -106.1(2) .
C11 C12 C13 C14 71.8(3) .
C18 N006 C14 C15 2.5(4) .
CO01 N006 C14 C15 -169.3(2) 2_666
C18 N006 C14 C13 -174.4(2) .
CO01 N006 C14 C13 13.9(3) 2_666
O1 C13 C14 N006 -6.6(3) .
C26 C13 C14 N006 -129.6(2) .
C12 C13 C14 N006 111.9(2) .
O1 C13 C14 C15 176.7(2) .
C26 C13 C14 C15 53.7(3) .
C12 C13 C14 C15 -64.8(3) .
N006 C14 C15 C16 -4.4(4) .
C13 C14 C15 C16 172.1(3) .
C14 C15 C16 C17 1.3(4) .
C15 C16 C17 C18 3.3(4) .
C15 C16 C17 C19 -177.4(3) .
C14 N006 C18 C17 2.5(4) .
CO01 N006 C18 C17 174.2(2) 2_666
C14 N006 C18 C22 -177.4(2) .
CO01 N006 C18 C22 -5.6(3) 2_666
C16 C17 C18 N006 -5.3(4) .
C19 C17 C18 N006 175.4(3) .
C16 C17 C18 C22 174.5(3) .
C19 C17 C18 C22 -4.8(4) .
C18 C17 C19 C20 2.5(4) .
C16 C17 C19 C20 -176.8(3) .
C17 C19 C20 C21 1.6(5) .
C19 C20 C21 C22 -3.4(5) .
C19 C20 C21 C23 175.8(3) .
C25 N008 C22 C21 -1.4(4) .
CO01 N008 C22 C21 -179.7(2) 2_666
C25 N008 C22 C18 176.6(3) .
CO01 N008 C22 C18 -1.7(3) 2_666
C23 C21 C22 N008 -0.2(4) .
C20 C21 C22 N008 179.1(3) .
C23 C21 C22 C18 -178.2(3) .
C20 C21 C22 C18 1.1(4) .
N006 C18 C22 N008 4.7(4) .
C17 C18 C22 N008 -175.1(2) .
N006 C18 C22 C21 -177.2(2) .
C17 C18 C22 C21 3.0(4) .
C22 C21 C23 C24 1.7(5) .
C20 C21 C23 C24 -177.6(3) .
C21 C23 C24 C25 -1.5(5) .
C22 N008 C25 C24 1.6(5) .
CO01 N008 C25 C24 179.6(3) 2_666
C23 C24 C25 N008 -0.2(6) .
O1 C13 C26 C27 61.8(3) .
C14 C13 C26 C27 -176.4(2) .
C12 C13 C26 C27 -61.4(3) .
C13 C26 C27 C28 -174.9(3) .
C26 C27 C28 C29 -177.7(3) .
