#------------------------------------------------------------------------------
#$Date: 2023-07-05 02:08:23 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284794 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713391.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_7713391
loop_
_publ_author_name
'Podder, Nirmalya'
'Saha, Anannya'
'Barman, Suman K.'
'Mandal, Sukanta'
_publ_section_title
;
 Flavonol dioxygenation catalysed by cobalt(II) complexes supported with
 3N(COO) and 4N donor ligands: a comparative study to assess the
 carboxylate effects on quercetin 2,4-dioxygenase-like reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00833A
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 Co N4 O2, F6 P, C H2 Cl2'
_chemical_formula_sum            'C28 H29 Cl2 Co F6 N4 O2 P'
_chemical_formula_weight         728.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                103.291(2)
_cell_angle_beta                 95.981(2)
_cell_angle_gamma                113.429(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4596(6)
_cell_length_b                   12.6026(7)
_cell_length_c                   13.7868(9)
_cell_measurement_reflns_used    6953
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.120
_cell_measurement_theta_min      2.175
_cell_volume                     1583.44(17)
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker Saint Plus'
_computing_molecular_graphics    'Mercury 2020.3.0'
_computing_publication_material  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76149
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.120
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0616
_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)+(0.1222P)²+1.3486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6036
_reflns_number_total             6953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00833a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7713391
_shelx_shelxl_version_number     2016/6
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25769(4) 0.19311(3) 0.75449(3) 0.04228(16) Uani 1 1 d . . . . .
N2 N 0.0409(3) 0.0951(2) 0.72070(18) 0.0433(5) Uani 1 1 d . . . . .
N1 N 0.1897(3) 0.2381(2) 0.62132(19) 0.0443(5) Uani 1 1 d . . . . .
N3 N 0.2234(3) 0.1016(2) 0.87923(18) 0.0456(5) Uani 1 1 d . . . . .
N4 N 0.2873(3) 0.3356(2) 0.8808(2) 0.0516(6) Uani 1 1 d . . . . .
C7 C -0.0331(3) 0.0845(3) 0.6304(2) 0.0436(6) Uani 1 1 d . . . . .
C8 C -0.1747(3) 0.0009(3) 0.5950(3) 0.0545(7) Uani 1 1 d . . . . .
H8 H -0.225935 -0.006683 0.532494 0.065 Uiso 1 1 calc R U . . .
C11 C -0.0213(3) 0.0291(3) 0.7798(2) 0.0478(6) Uani 1 1 d . . . . .
C6 C 0.0495(3) 0.1690(3) 0.5765(2) 0.0444(6) Uani 1 1 d . . . . .
C19 C 0.2589(4) -0.0040(3) 0.8563(2) 0.0518(7) Uani 1 1 d . . . . .
H19A H 0.359508 0.025906 0.855124 0.062 Uiso 1 1 calc R U . . .
H19B H 0.205489 -0.056411 0.788207 0.062 Uiso 1 1 calc R U . . .
C12 C 0.0715(4) 0.0631(3) 0.8838(2) 0.0498(7) Uani 1 1 d . . . . .
H12A H 0.061417 0.128514 0.930207 0.060 Uiso 1 1 calc R U . . .
H12B H 0.039758 -0.005854 0.910283 0.060 Uiso 1 1 calc R U . . .
C10 C -0.1625(4) -0.0572(3) 0.7478(3) 0.0595(8) Uani 1 1 d . . . . .
H10 H -0.205011 -0.104719 0.788379 0.071 Uiso 1 1 calc R U . . .
C2 C 0.2714(4) 0.3171(3) 0.5767(3) 0.0530(7) Uani 1 1 d . . . . .
C18 C 0.2831(4) 0.4389(3) 0.8781(3) 0.0610(8) Uani 1 1 d . . . . .
H18 H 0.264780 0.450457 0.814751 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3197(4) 0.2002(3) 0.9714(2) 0.0567(8) Uani 1 1 d . . . . .
H13A H 0.416991 0.210852 0.972818 0.068 Uiso 1 1 calc R U . . .
H13B H 0.292983 0.178610 1.031931 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3351(4) 0.4047(4) 1.0623(3) 0.0671(10) Uani 1 1 d . . . . .
H15 H 0.353788 0.391632 1.124912 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3228(5) -0.0404(4) 1.0238(3) 0.0713(10) Uani 1 1 d . . . . .
H25 H 0.403103 0.033770 1.043239 0.086 Uiso 1 1 calc R U . . .
C14 C 0.3117(3) 0.3175(3) 0.9724(2) 0.0532(7) Uani 1 1 d . . . . .
C20 C 0.2290(4) -0.0796(3) 0.9294(3) 0.0555(8) Uani 1 1 d . . . . .
C9 C -0.2382(4) -0.0706(4) 0.6540(3) 0.0618(9) Uani 1 1 d . . . . .
H9 H -0.332747 -0.128355 0.630636 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2116(5) 0.3300(4) 0.4875(3) 0.0672(10) Uani 1 1 d . . . . .
H3 H 0.268529 0.385701 0.457852 0.081 Uiso 1 1 calc R U . . .
C17 C 0.3047(4) 0.5303(3) 0.9651(4) 0.0714(11) Uani 1 1 d . . . . .
H17 H 0.301877 0.601779 0.960486 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3303(5) 0.5127(4) 1.0582(3) 0.0745(12) Uani 1 1 d . . . . .
H16 H 0.344408 0.572067 1.118053 0.089 Uiso 1 1 calc R U . . .
C4 C 0.0707(5) 0.2618(4) 0.4436(3) 0.0700(10) Uani 1 1 d . . . . .
H4 H 0.031331 0.271344 0.384383 0.084 Uiso 1 1 calc R U . . .
C21 C 0.1103(5) -0.1903(4) 0.9019(3) 0.0702(10) Uani 1 1 d . . . . .
H21 H 0.046957 -0.216758 0.839480 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0143(4) 0.1780(3) 0.4871(3) 0.0580(8) Uani 1 1 d . . . . .
H5 H -0.110635 0.129604 0.457590 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1771(8) -0.2234(7) 1.0594(5) 0.104(2) Uani 1 1 d . . . . .
H23 H 0.160046 -0.271590 1.102950 0.124 Uiso 1 1 calc R U . . .
C24 C 0.2958(7) -0.1122(6) 1.0879(4) 0.0910(16) Uani 1 1 d . . . . .
H24 H 0.357839 -0.085783 1.150991 0.109 Uiso 1 1 calc R U . . .
C22 C 0.0850(7) -0.2623(5) 0.9671(5) 0.0936(16) Uani 1 1 d . . . . .
H22 H 0.005380 -0.336887 0.947826 0.112 Uiso 1 1 calc R U . . .
O2 O 0.4700(2) 0.2198(2) 0.76801(17) 0.0529(5) Uani 1 1 d . . . . .
O1 O 0.3098(2) 0.0666(2) 0.64549(17) 0.0529(5) Uani 1 1 d . . . . .
C26 C 0.4385(3) 0.1328(3) 0.6885(2) 0.0466(6) Uani 1 1 d . . . . .
C1 C 0.4263(4) 0.3898(4) 0.6251(4) 0.0701(10) Uani 1 1 d . . . . .
H1A H 0.471124 0.441860 0.585535 0.105 Uiso 1 1 calc R U . . .
H1B H 0.437143 0.437976 0.693107 0.105 Uiso 1 1 calc R U . . .
H1C H 0.470302 0.336360 0.627884 0.105 Uiso 1 1 calc R U . . .
P1 P 0.36370(16) 0.71360(11) 0.69292(16) 0.1035(6) Uani 1 1 d . . . . .
Cl1 Cl 0.80935(19) 0.52075(19) 0.70480(16) 0.1203(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9497(2) 0.3706(2) 0.7334(2) 0.1376(7) Uani 1 1 d . . . . .
C27 C 0.5532(4) 0.1103(4) 0.6439(3) 0.0727(11) Uani 1 1 d . . . . .
H27A H 0.644972 0.168396 0.685673 0.109 Uiso 1 1 calc R U . . .
H27B H 0.541296 0.030061 0.641277 0.109 Uiso 1 1 calc R U . . .
H27C H 0.546777 0.118002 0.576087 0.109 Uiso 1 1 calc R U . . .
F1 F 0.2278(4) 0.7321(4) 0.6875(4) 0.1485(17) Uani 1 1 d . . . . .
F2 F 0.4568(5) 0.8517(4) 0.7415(5) 0.1614(19) Uani 1 1 d . . . . .
F3 F 0.5099(6) 0.7036(5) 0.7159(9) 0.243(4) Uani 1 1 d . . . . .
F4 F 0.2761(7) 0.5792(4) 0.6539(10) 0.313(6) Uani 1 1 d . . . . .
C1S C 0.9237(9) 0.4593(8) 0.6601(6) 0.132(3) Uani 1 1 d . . . . .
H1S1 H 0.882988 0.410071 0.589469 0.159 Uiso 1 1 calc R U . . .
H1S2 H 1.015054 0.524336 0.662983 0.159 Uiso 1 1 calc R U . . .
F5 F 0.3411(9) 0.6969(11) 0.7970(9) 0.315(6) Uani 1 1 d . . . . .
F6 F 0.3998(8) 0.7249(10) 0.5973(4) 0.313(7) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N2 Co1 N4 101.46(10) . . ?
N2 Co1 O2 156.08(10) . . ?
N4 Co1 O2 98.30(10) . . ?
N2 Co1 N1 76.96(10) . . ?
N4 Co1 N1 105.89(11) . . ?
O2 Co1 N1 110.36(10) . . ?
N2 Co1 O1 98.46(9) . . ?
N4 Co1 O1 158.97(10) . . ?
O2 Co1 O1 60.77(8) . . ?
N1 Co1 O1 85.10(9) . . ?
N2 Co1 N3 77.83(10) . . ?
N4 Co1 N3 78.13(10) . . ?
O2 Co1 N3 93.30(9) . . ?
N1 Co1 N3 154.77(10) . . ?
O1 Co1 N3 99.69(9) . . ?
N2 Co1 C26 128.33(10) . . ?
N4 Co1 C26 128.86(11) . . ?
O2 Co1 C26 30.57(9) . . ?
N1 Co1 C26 96.99(10) . . ?
O1 Co1 C26 30.31(9) . . ?
N3 Co1 C26 99.42(9) . . ?
C11 N2 C7 121.0(3) . . ?
C11 N2 Co1 120.0(2) . . ?
C7 N2 Co1 118.3(2) . . ?
C2 N1 C6 118.9(3) . . ?
C2 N1 Co1 127.7(2) . . ?
C6 N1 Co1 113.09(19) . . ?
C12 N3 C13 111.9(2) . . ?
C12 N3 C19 111.4(3) . . ?
C13 N3 C19 113.2(3) . . ?
C12 N3 Co1 106.21(18) . . ?
C13 N3 Co1 102.8(2) . . ?
C19 N3 Co1 110.78(18) . . ?
C18 N4 C14 118.8(3) . . ?
C18 N4 Co1 126.1(3) . . ?
C14 N4 Co1 115.2(2) . . ?
N2 C7 C8 120.5(3) . . ?
N2 C7 C6 114.3(2) . . ?
C8 C7 C6 125.1(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N2 C11 C10 121.0(3) . . ?
N2 C11 C12 114.1(3) . . ?
C10 C11 C12 124.7(3) . . ?
N1 C6 C5 122.6(3) . . ?
N1 C6 C7 115.6(3) . . ?
C5 C6 C7 121.7(3) . . ?
N3 C19 C20 116.1(3) . . ?
N3 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
N3 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
N3 C12 C11 111.5(2) . . ?
N3 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N1 C2 C3 120.4(3) . . ?
N1 C2 C1 118.4(3) . . ?
C3 C2 C1 121.2(3) . . ?
N4 C18 C17 123.0(4) . . ?
N4 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N3 C13 C14 110.8(3) . . ?
N3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N4 C14 C15 121.5(3) . . ?
N4 C14 C13 116.7(3) . . ?
C15 C14 C13 121.8(3) . . ?
C21 C20 C25 119.2(4) . . ?
C21 C20 C19 120.1(3) . . ?
C25 C20 C19 120.7(4) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C16 C17 C18 118.4(4) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C4 C5 C6 117.6(3) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 O2 Co1 92.14(18) . . ?
C26 O1 Co1 87.23(18) . . ?
O1 C26 O2 119.4(3) . . ?
O1 C26 C27 119.9(3) . . ?
O2 C26 C27 120.7(3) . . ?
O1 C26 Co1 62.46(16) . . ?
O2 C26 Co1 57.30(15) . . ?
C27 C26 Co1 172.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F6 P1 F4 94.6(7) . . ?
F6 P1 F5 172.6(6) . . ?
F4 P1 F5 84.4(6) . . ?
F6 P1 F1 102.6(5) . . ?
F4 P1 F1 90.3(3) . . ?
F5 P1 F1 84.8(4) . . ?
F6 P1 F2 89.3(5) . . ?
F4 P1 F2 175.6(6) . . ?
F5 P1 F2 91.5(6) . . ?
F1 P1 F2 90.8(3) . . ?
F6 P1 F3 84.4(5) . . ?
F4 P1 F3 93.6(4) . . ?
F5 P1 F3 88.3(5) . . ?
F1 P1 F3 171.7(5) . . ?
F2 P1 F3 84.8(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl2 C1S Cl1 111.0(4) . . ?
Cl2 C1S H1S1 109.4 . . ?
Cl1 C1S H1S1 109.4 . . ?
Cl2 C1S H1S2 109.4 . . ?
Cl1 C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N2 2.043(2) . ?
Co1 N4 2.088(3) . ?
Co1 O2 2.091(2) . ?
Co1 N1 2.174(3) . ?
Co1 O1 2.204(2) . ?
Co1 N3 2.265(3) . ?
Co1 C26 2.483(3) . ?
N2 C11 1.330(4) . ?
N2 C7 1.344(4) . ?
N1 C2 1.347(4) . ?
N1 C6 1.355(4) . ?
N3 C12 1.478(4) . ?
N3 C13 1.478(4) . ?
N3 C19 1.494(4) . ?
N4 C18 1.330(5) . ?
N4 C14 1.350(4) . ?
C7 C8 1.383(4) . ?
C7 C6 1.484(4) . ?
C8 C9 1.374(5) . ?
C8 H8 0.9300 . ?
C11 C10 1.387(5) . ?
C11 C12 1.510(4) . ?
C6 C5 1.389(4) . ?
C19 C20 1.514(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 C9 1.381(5) . ?
C10 H10 0.9300 . ?
C2 C3 1.394(5) . ?
C2 C1 1.491(5) . ?
C18 C17 1.385(5) . ?
C18 H18 0.9300 . ?
C13 C14 1.511(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 C14 1.379(5) . ?
C15 C16 1.396(6) . ?
C15 H15 0.9300 . ?
C25 C24 1.377(7) . ?
C25 C20 1.398(6) . ?
C25 H25 0.9300 . ?
C20 C21 1.383(6) . ?
C9 H9 0.9300 . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C17 C16 1.369(7) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9300 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C23 C22 1.368(9) . ?
C23 C24 1.387(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
O2 C26 1.263(4) . ?
O1 C26 1.254(4) . ?
C26 C27 1.497(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
P1 F6 1.431(6) . ?
P1 F4 1.498(5) . ?
P1 F5 1.526(9) . ?
P1 F1 1.526(4) . ?
P1 F2 1.551(4) . ?
P1 F3 1.589(6) . ?
Cl1 C1S 1.756(7) . ?
Cl2 C1S 1.745(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N2 C7 C8 -2.6(4) . . . . ?
Co1 N2 C7 C8 167.3(2) . . . . ?
C11 N2 C7 C6 176.9(2) . . . . ?
Co1 N2 C7 C6 -13.3(3) . . . . ?
N2 C7 C8 C9 0.2(5) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C7 N2 C11 C10 3.4(4) . . . . ?
Co1 N2 C11 C10 -166.4(2) . . . . ?
C7 N2 C11 C12 -172.8(3) . . . . ?
Co1 N2 C11 C12 17.5(3) . . . . ?
C2 N1 C6 C5 -1.4(5) . . . . ?
Co1 N1 C6 C5 -176.4(2) . . . . ?
C2 N1 C6 C7 -179.9(3) . . . . ?
Co1 N1 C6 C7 5.0(3) . . . . ?
N2 C7 C6 N1 4.8(4) . . . . ?
C8 C7 C6 N1 -175.8(3) . . . . ?
N2 C7 C6 C5 -173.8(3) . . . . ?
C8 C7 C6 C5 5.6(5) . . . . ?
C12 N3 C19 C20 -57.2(4) . . . . ?
C13 N3 C19 C20 70.0(4) . . . . ?
Co1 N3 C19 C20 -175.2(2) . . . . ?
C13 N3 C12 C11 144.2(3) . . . . ?
C19 N3 C12 C11 -88.0(3) . . . . ?
Co1 N3 C12 C11 32.7(3) . . . . ?
N2 C11 C12 N3 -34.7(4) . . . . ?
C10 C11 C12 N3 149.4(3) . . . . ?
N2 C11 C10 C9 -1.7(5) . . . . ?
C12 C11 C10 C9 174.0(3) . . . . ?
C6 N1 C2 C3 1.9(5) . . . . ?
Co1 N1 C2 C3 176.2(3) . . . . ?
C6 N1 C2 C1 -178.2(3) . . . . ?
Co1 N1 C2 C1 -4.0(5) . . . . ?
C14 N4 C18 C17 1.0(5) . . . . ?
Co1 N4 C18 C17 -179.6(3) . . . . ?
C12 N3 C13 C14 -71.5(4) . . . . ?
C19 N3 C13 C14 161.6(3) . . . . ?
Co1 N3 C13 C14 42.1(3) . . . . ?
C18 N4 C14 C15 -1.4(5) . . . . ?
Co1 N4 C14 C15 179.1(3) . . . . ?
C18 N4 C14 C13 -178.3(3) . . . . ?
Co1 N4 C14 C13 2.2(4) . . . . ?
C16 C15 C14 N4 1.4(6) . . . . ?
C16 C15 C14 C13 178.1(4) . . . . ?
N3 C13 C14 N4 -32.7(4) . . . . ?
N3 C13 C14 C15 150.4(3) . . . . ?
C24 C25 C20 C21 -0.1(6) . . . . ?
C24 C25 C20 C19 -178.1(4) . . . . ?
N3 C19 C20 C21 103.1(4) . . . . ?
N3 C19 C20 C25 -78.9(4) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C11 C10 C9 C8 -0.6(6) . . . . ?
N1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C4 179.1(4) . . . . ?
N4 C18 C17 C16 -0.6(6) . . . . ?
C18 C17 C16 C15 0.6(6) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C25 C20 C21 C22 -0.5(6) . . . . ?
C19 C20 C21 C22 177.6(4) . . . . ?
C3 C4 C5 C6 1.0(6) . . . . ?
N1 C6 C5 C4 -0.1(5) . . . . ?
C7 C6 C5 C4 178.3(3) . . . . ?
C20 C25 C24 C23 0.5(7) . . . . ?
C22 C23 C24 C25 -0.5(8) . . . . ?
C24 C23 C22 C21 -0.1(8) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
Co1 O1 C26 O2 6.2(3) . . . . ?
Co1 O1 C26 C27 -172.1(3) . . . . ?
Co1 O2 C26 O1 -6.6(3) . . . . ?
Co1 O2 C26 C27 171.7(3) . . . . ?
