#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:00:54 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716402.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_7716402
loop_
_publ_author_name
'Siddique, Rashid G.'
'McMurtrie, John C.'
'Clegg, Jack K.'
_publ_section_title
;
 Self-assembled Co(II) and Co(III) [M₂L₃] helicates
 and [M₄L₆] tetrahedra from an unsymmetrical
 quaterpyridine ligand.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11237
_journal_page_last               11241
_journal_paper_doi               10.1039/d4dt01565g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C168 H108 Co4 N24, 7(F6 P), 5[PF6C6H9N3]'
_chemical_formula_sum            'C198 H153 Co4 F72 N39 P12'
_chemical_formula_weight         5053.95
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.0320(10)
_cell_angle_beta                 98.7350(10)
_cell_angle_gamma                119.772(2)
_cell_formula_units_Z            2
_cell_length_a                   21.0998(4)
_cell_length_b                   21.1425(4)
_cell_length_c                   34.7365(5)
_cell_measurement_reflns_used    55100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2300
_cell_measurement_theta_min      1.9620
_cell_volume                     12936.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  77.00   0.50  130.00    --    2.42  57.00 -30.00  190
  2  ω      4.00  41.00   0.50  130.00    --    2.42  57.00-120.00   74
  3  ω    -63.00   6.00   0.50  130.00    --   -3.82 -37.00-150.00  138
  4  ω    -68.00  23.00   0.50  130.00    --   -3.82 -77.00  30.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0158317000
_diffrn_orient_matrix_UB_12      -0.0137123000
_diffrn_orient_matrix_UB_13      -0.0128124000
_diffrn_orient_matrix_UB_21      -0.0131121000
_diffrn_orient_matrix_UB_22      0.0120905000
_diffrn_orient_matrix_UB_23      -0.0158472000
_diffrn_orient_matrix_UB_31      0.0342798000
_diffrn_orient_matrix_UB_32      0.0352692000
_diffrn_orient_matrix_UB_33      0.0059675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            109822
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.220
_diffrn_reflns_theta_max         25.220
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       plate
_exptl_crystal_F_000             5100
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1999
_refine_ls_number_reflns         44190
_refine_ls_number_restraints     2295
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1201
_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)+(0.1000P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2963
_refine_ls_wR_factor_ref         0.3123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29598
_reflns_number_total             44190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01565g2.cif
_cod_data_source_block           sjkc19rr10
_cod_depositor_comments
'Adding full bibliography for 7716401--7716402.cif.'
_cod_database_code               7716402
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co4 C160 N24 P12 F72 H30'
_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_max   0.979
_shelx_estimated_absorpt_t_min   0.958
_reflns_odcompleteness_completeness 94.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C72) = Uanis(C67) = Uanis(C68) = Uanis(C69) = Uanis(C70) =
Uanis(C73) = Uanis(C74)
Uanis(C41) = Uanis(C39) = Uanis(C40) = Uanis(C46) = Uanis(C45) = Uanis(C42) =
Uanis(C43) = Uanis(C44)
Uanis(C158) = Uanis(C157) = Uanis(C156) = Uanis(C155) = Uanis(C154) =
Uanis(C153) = Uanis(C152) = Uanis(C151)
3. Rigid body (RIGU) restrains
 C95, C96, C97, C98, C99, C100, C101, C102
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C127, C128, C123, C124, C125, C126, C129, C130
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N1, C56, C55, C54, C53, C52
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Free rotating group:
 C154(C155,C156,C151,C152,C153,C157,C158), C69(C70,C71,C72,C67,C68,C73,C74),
 C46(C45,C42,C41,C39,C40,C43,C44), P4(F3,F4,F5,F6,F7,F2)
4.b Aromatic/amide H refined with riding coordinates:
 C94(H94), C132(H132), C1(H1), C10(H10), C87(H87), C104(H104), C85(H85),
 C38(H38), C86(H86), C88(H88), C2(H2), C140(H140), C150(H150), C20(H20),
 C91(H91), C76(H76), C92(H92), C22(H22), C137(H137), C4(H4), C82(H82), C84(H84),
  C21(H21), C28(H28), C25(H25), C109(H109), C139(H139), C116(H116), C122(H122),
 C111(H111), C83(H83), C8(H8), C56(H56), C55(H55), C54(H54), C53(H53), C3(H3),
 C81(H81), C106(H106), C112(H112), C48(H48), C29(H29), C113(H113), C110(H110),
 C66(H66), C138(H138), C30(H30), C7(H7), C26(H26), C144(H144), C115(H115),
 C114(H114), C27(H27), C143(H143), C18(H18), C105(H105), C134(H134), C119(H119),
  C120(H120), C160(H160), C32(H32), C141(H141), C142(H142), C31(H31),
 C133(H133), C147(H147), C35(H35), C17(H17), C36(H36), C168(H168), C148(H148),
 C96(H96), C167(H167), C60(H60), C97(H97), C57(H57), C64(H64), C127(H127),
 C77(H77), C49(H49), C12(H12), C59(H59), C99(H99), C125(H125), C63(H63),
 C78(H78), C161(H161), C166(H166), C50(H50), C162(H162), C165(H165), C58(H58),
 C155(H155), C152(H152), C153(H153), C69(H69), C72(H72), C68(H68), C46(H46),
 C41(H41), C40(H40), C124(H124)
4.c Fitted hexagon refined as free rotating group:
 N1(C56,C55,C54,C53,C52)
4.d :
 C15(H15), C130(H130), C102(H102), C158(H158), C74(H74), C44(H44)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.747
_oxdiff_exptl_absorpt_empirical_full_min 0.611
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
Co01 Co 1.01531(4) 0.90243(4) 0.16703(2) 0.03830(19) Uani 1 1 d . . . . .
Co02 Co 0.29908(4) 0.48520(5) 0.16703(3) 0.0441(2) Uani 1 1 d . . . . .
Co03 Co 0.71668(5) 0.18488(5) 0.16456(3) 0.0468(2) Uani 1 1 d . . . . .
Co Co 0.82701(7) 0.65982(8) 0.49001(3) 0.0800(4) Uani 1 1 d . . . . .
P005 P 1.06599(9) 0.87917(9) 0.00293(5) 0.0416(4) Uani 1 1 d . . . . .
P007 P 0.62980(14) 0.49601(17) 0.04935(7) 0.0815(7) Uani 1 1 d . . . . .
P008 P 0.38446(14) -0.10572(16) 0.24573(10) 0.0932(8) Uani 1 1 d . . . . .
F00B F 1.1426(2) 0.8906(2) 0.02675(10) 0.0577(10) Uani 1 1 d . . . . .
F00C F 1.0797(2) 0.9506(2) 0.03313(11) 0.0540(9) Uani 1 1 d . . . . .
F00D F 1.0529(2) 0.8077(2) -0.02678(10) 0.0508(8) Uani 1 1 d . . . . .
F00E F 1.1094(2) 0.9325(2) -0.02492(12) 0.0556(9) Uani 1 1 d . . . . .
F00F F 1.0216(2) 0.8254(2) 0.03079(11) 0.0547(9) Uani 1 1 d . . . . .
F00G F 0.9888(2) 0.8671(2) -0.02076(10) 0.0518(9) Uani 1 1 d . . . . .
P00H P 0.8274(2) 0.9819(2) 0.33342(11) 0.1210(12) Uani 1 1 d . . . . .
P00I P 0.7487(2) 0.5904(3) 0.32209(10) 0.1290(12) Uani 1 1 d . . . . .
P00J P 0.3688(2) 0.2854(3) 0.33034(12) 0.1349(14) Uani 1 1 d . . . . .
N14 N 0.9576(2) 0.8017(3) 0.13315(14) 0.0383(10) Uani 1 1 d . . . . .
N17 N 1.0685(3) 1.0030(3) 0.20052(14) 0.0405(11) Uani 1 1 d . . . . .
N15 N 0.9267(3) 0.8984(3) 0.18071(15) 0.0405(11) Uani 1 1 d . . . . .
N16 N 0.9883(3) 0.9300(3) 0.11864(15) 0.0435(11) Uani 1 1 d . . . . .
N11 N 0.8053(3) 0.2860(3) 0.17763(16) 0.0466(12) Uani 1 1 d . . . . .
N19 N 0.3184(3) 0.4077(3) 0.17970(15) 0.0429(11) Uani 1 1 d . . . . .
N23 N 0.2279(3) 0.4469(3) 0.20102(15) 0.0453(11) Uani 1 1 d . . . . .
N12 N 1.1060(3) 0.9100(3) 0.15618(15) 0.0458(12) Uani 1 1 d . . . . .
N13 N 1.0430(3) 0.8731(3) 0.21533(15) 0.0451(12) Uani 1 1 d . . . . .
N20 N 0.2300(3) 0.4145(3) 0.11784(17) 0.0523(13) Uani 1 1 d . . . . .
N21 N 0.3692(3) 0.5602(3) 0.21560(18) 0.0514(12) Uani 1 1 d . . . . .
N18 N 0.3694(3) 0.5194(3) 0.13363(16) 0.0479(12) Uani 1 1 d . . . . .
N10 N 0.7846(3) 0.1652(3) 0.19932(16) 0.0499(12) Uani 1 1 d . . . . .
N22 N 0.2791(3) 0.5626(4) 0.15739(18) 0.0574(14) Uani 1 1 d . . . . .
N9 N 0.7459(3) 0.1665(3) 0.11702(17) 0.0536(13) Uani 1 1 d . . . . .
N6 N 0.6820(3) 0.1995(3) 0.21192(17) 0.0528(13) Uani 1 1 d . . . . .
N8 N 0.6316(3) 0.0850(3) 0.15513(18) 0.0554(13) Uani 1 1 d . . . . .
N7 N 0.6541(3) 0.2094(3) 0.13058(17) 0.0502(12) Uani 1 1 d . . . . .
C94 C 0.9481(3) 0.7402(4) 0.14338(19) 0.0458(14) Uani 1 1 d . . . . .
H94 H 0.974646 0.744582 0.169216 0.055 Uiso 1 1 calc R U . . .
F018 F 0.6891(3) 0.5615(4) 0.08771(17) 0.113(2) Uani 1 1 d . . . . .
C132 C 0.3612(3) 0.3866(4) 0.16484(19) 0.0467(14) Uani 1 1 d . . . . .
H132 H 0.388193 0.413015 0.146901 0.056 Uiso 1 1 calc R U . . .
C90 C 0.9218(3) 0.7972(3) 0.09561(18) 0.0428(13) Uani 1 1 d . . . . .
C23 C 0.3401(3) 0.4793(4) 0.0942(2) 0.0514(15) Uani 1 1 d . . . . .
F01C F 0.4220(3) -0.1357(3) 0.2157(2) 0.1092(18) Uani 1 1 d . . . . .
F01D F 0.5680(3) 0.4738(4) 0.07494(18) 0.117(2) Uani 1 1 d . . . . .
C1 C 1.1402(3) 1.0530(3) 0.20876(18) 0.0463(14) Uani 1 1 d . . . . .
H1 H 1.170630 1.042924 0.194707 0.056 Uiso 1 1 calc R U . . .
C89 C 0.9393(3) 0.8704(3) 0.08773(17) 0.0396(12) Uani 1 1 d . . . . .
C10 C 0.8559(3) 0.8417(3) 0.16768(19) 0.0452(14) Uani 1 1 d . . . . .
H10 H 0.845798 0.797666 0.150369 0.054 Uiso 1 1 calc R U . . .
C87 C 0.9350(4) 0.9510(4) 0.04694(19) 0.0505(15) Uani 1 1 d . . . . .
H87 H 0.917497 0.958395 0.022043 0.061 Uiso 1 1 calc R U . . .
C93 C 0.9013(4) 0.6689(4) 0.1183(2) 0.0496(14) Uani 1 1 d . . . . .
C136 C 0.2312(3) 0.3961(4) 0.21929(18) 0.0464(14) Uani 1 1 d . . . . .
C24 C 0.2597(4) 0.4209(4) 0.0865(2) 0.0550(16) Uani 1 1 d . . . . .
C107 C 0.8647(4) 0.2934(4) 0.2041(2) 0.0475(14) Uani 1 1 d . . . . .
C104 C 0.8131(4) 0.3442(4) 0.16340(19) 0.0463(14) Uani 1 1 d . . . . .
H104 H 0.772015 0.337813 0.144124 0.056 Uiso 1 1 calc R U . . .
C85 C 1.0103(3) 0.9971(4) 0.1134(2) 0.0482(15) Uani 1 1 d . . . . .
H85 H 1.046448 1.038404 0.134756 0.058 Uiso 1 1 calc R U . . .
N01P N 0.8424(4) 0.7348(4) 0.45946(15) 0.0748(18) Uani 1 1 d . . . . .
C95 C 0.8961(4) 0.6032(4) 0.1332(2) 0.0595(18) Uani 1 1 d . . . . .
N5 N 0.8694(4) 0.6163(4) 0.45834(17) 0.0760(18) Uani 1 1 d . . . . .
C38 C 0.4125(4) 0.5523(4) 0.24519(19) 0.0534(15) Uani 1 1 d . . . . .
H38 H 0.413927 0.507775 0.241367 0.064 Uiso 1 1 calc R U . . .
F01T F 0.3840(3) -0.0529(4) 0.2152(2) 0.118(2) Uani 1 1 d . . . . .
C5 C 1.0247(4) 1.0185(3) 0.21948(18) 0.0448(13) Uani 1 1 d . . . . .
F01V F 0.6945(3) 0.5225(5) 0.02526(18) 0.138(3) Uani 1 1 d . . . . .
C86 C 0.9844(4) 1.0121(4) 0.07873(19) 0.0517(16) Uani 1 1 d . . . . .
H86 H 0.999593 1.061795 0.076710 0.062 Uiso 1 1 calc R U . . .
C88 C 0.9123(4) 0.8815(4) 0.05177(19) 0.0491(15) Uani 1 1 d . . . . .
H88 H 0.877490 0.839520 0.030424 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7957(4) 0.8435(4) 0.1780(2) 0.0555(16) Uani 1 1 d . . . . .
C2 C 1.1741(4) 1.1195(4) 0.2366(2) 0.0613(18) Uani 1 1 d . . . . .
H2 H 1.227060 1.153068 0.242078 0.074 Uiso 1 1 calc R U . . .
N2 N 0.7224(4) 0.5886(5) 0.45815(17) 0.081(2) Uani 1 1 d . . . . .
C140 C 0.1845(3) 0.4740(4) 0.2103(2) 0.0515(15) Uani 1 1 d . . . . .
H140 H 0.181838 0.509750 0.197175 0.062 Uiso 1 1 calc R U . . .
F023 F 0.4642(4) -0.0395(4) 0.2683(2) 0.138(2) Uani 1 1 d . . . . .
C108 C 0.8512(4) 0.2256(4) 0.2170(2) 0.0505(15) Uani 1 1 d . . . . .
C135 C 0.2798(4) 0.3702(4) 0.20568(19) 0.0485(14) Uani 1 1 d . . . . .
C150 C 0.7157(4) 0.2600(4) 0.2413(2) 0.0495(14) Uani 1 1 d . . . . .
H150 H 0.756338 0.304116 0.237220 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4421(3) 0.5752(4) 0.1442(2) 0.0513(15) Uani 1 1 d . . . . .
H20 H 0.462466 0.603253 0.171190 0.062 Uiso 1 1 calc R U . . .
C117 C 0.7131(4) 0.1798(4) 0.0832(2) 0.0525(15) Uani 1 1 d . . . . .
C91 C 0.8710(4) 0.7284(4) 0.0694(2) 0.0531(16) Uani 1 1 d . . . . .
H91 H 0.843646 0.724717 0.043965 0.064 Uiso 1 1 calc R U . . .
C103 C 0.8798(4) 0.4151(4) 0.1758(2) 0.0571(17) Uani 1 1 d . . . . .
C80 C 1.1445(4) 0.8971(5) 0.1862(2) 0.0603(18) Uani 1 1 d . . . . .
F02C F 0.3386(4) -0.0847(4) 0.2700(2) 0.128(2) Uani 1 1 d . . . . .
C76 C 1.0055(4) 0.8558(4) 0.2441(2) 0.0519(15) Uani 1 1 d . . . . .
H76 H 0.957789 0.851533 0.240078 0.062 Uiso 1 1 calc R U . . .
F02E F 0.3840(4) -0.1632(4) 0.2702(2) 0.135(2) Uani 1 1 d . . . . .
C121 C 0.5657(4) 0.2466(5) 0.1139(2) 0.0654(19) Uani 1 1 d . . . . .
C98 C 0.8836(4) 0.4791(4) 0.1593(2) 0.0611(18) Uani 1 1 d . . . . .
C131 C 0.3689(4) 0.3270(4) 0.1741(2) 0.0589(17) Uani 1 1 d . . . . .
C11 C 0.7173(4) 0.7785(4) 0.1627(2) 0.0610(18) Uani 1 1 d . . . . .
C92 C 0.8618(4) 0.6646(4) 0.0821(2) 0.0548(16) Uani 1 1 d . . . . .
H92 H 0.826898 0.616655 0.064951 0.066 Uiso 1 1 calc R U . . .
C6 C 0.9441(4) 0.9593(3) 0.20686(19) 0.0471(14) Uani 1 1 d . . . . .
C22 C 0.3854(4) 0.4919(5) 0.0680(2) 0.0636(19) Uani 1 1 d . . . . .
H22 H 0.365833 0.460608 0.041840 0.076 Uiso 1 1 calc R U . . .
F02N F 0.3015(3) -0.1736(4) 0.2162(3) 0.134(2) Uani 1 1 d . . . . .
N4 N 0.9298(5) 0.7256(5) 0.51948(19) 0.099(2) Uani 1 1 d . . . . .
C137 C 0.1912(4) 0.3693(4) 0.2478(2) 0.0602(18) Uani 1 1 d . . . . .
H137 H 0.192404 0.332085 0.260082 0.072 Uiso 1 1 calc R U . . .
C4 C 1.0534(4) 1.0861(4) 0.2477(2) 0.0561(16) Uani 1 1 d . . . . .
H4 H 1.021504 1.096589 0.260151 0.067 Uiso 1 1 calc R U . . .
C82 C 1.2389(4) 0.9194(5) 0.1514(2) 0.0652(19) Uani 1 1 d . . . . .
H82 H 1.285316 0.923915 0.149370 0.078 Uiso 1 1 calc R U . . .
C84 C 1.1314(4) 0.9243(4) 0.12429(18) 0.0497(15) Uani 1 1 d . . . . .
H84 H 1.103266 0.931190 0.102911 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4593(4) 0.5502(4) 0.0799(2) 0.0632(19) Uani 1 1 d . . . . .
H21 H 0.490567 0.560692 0.061634 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1574(3) 0.3636(4) 0.1133(2) 0.0590(18) Uani 1 1 d . . . . .
H28 H 0.136093 0.361278 0.135685 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2166(4) 0.3766(5) 0.0484(2) 0.0623(18) Uani 1 1 d . . . . .
H25 H 0.238249 0.383816 0.026008 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5689(4) 0.6600(4) 0.1348(2) 0.0634(18) Uani 1 1 d . . . . .
C109 C 0.9024(4) 0.2218(4) 0.2465(2) 0.0563(16) Uani 1 1 d . . . . .
H109 H 0.950033 0.265147 0.259717 0.068 Uiso 1 1 calc R U . . .
C139 C 0.1448(4) 0.4504(4) 0.2382(2) 0.0618(18) Uani 1 1 d . . . . .
H139 H 0.113982 0.469128 0.244363 0.074 Uiso 1 1 calc R U . . .
N3 N 0.7890(5) 0.7080(5) 0.52049(19) 0.093(2) Uani 1 1 d . . . . .
C123 C 0.5149(5) 0.2686(5) 0.1272(3) 0.073(2) Uani 1 1 d . . . . .
C116 C 0.7278(5) 0.1679(5) 0.0472(2) 0.069(2) Uani 1 1 d . . . . .
H116 H 0.704782 0.176836 0.024526 0.083 Uiso 1 1 calc R U . . .
C122 C 0.6089(4) 0.2315(4) 0.1415(2) 0.0502(15) Uani 1 1 d . . . . .
H122 H 0.606069 0.237107 0.168661 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4881(3) 0.5939(4) 0.1192(2) 0.0561(16) Uani 1 1 d . . . . .
C111 C 0.8135(5) 0.0942(4) 0.2379(2) 0.0652(19) Uani 1 1 d . . . . .
H111 H 0.798752 0.047640 0.244870 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4542(5) 0.6047(5) 0.2803(3) 0.077(2) Uani 1 1 d . . . . .
C83 C 1.1970(4) 0.9297(5) 0.1210(2) 0.0658(19) Uani 1 1 d . . . . .
H83 H 1.214295 0.940534 0.097581 0.079 Uiso 1 1 calc R U . . .
F039 F 0.6061(4) 0.5506(5) 0.0334(2) 0.139(2) Uani 1 1 d . . . . .
C34 C 0.3659(4) 0.6229(4) 0.2213(2) 0.0608(17) Uani 1 1 d . . . . .
F03B F 0.6530(5) 0.4425(5) 0.0678(3) 0.151(3) Uani 1 1 d . . . . .
C8 C 0.8136(4) 0.9063(4) 0.2079(3) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.774652 0.907224 0.218078 0.082 Uiso 1 1 calc R U . . .
N1 N 0.8075(4) 0.5835(3) 0.51922(15) 0.101(3) Uani 1 1 d G . . . .
C56 C 0.8582(3) 0.5857(4) 0.55084(16) 0.106(3) Uani 1 1 d G . . . .
H56 H 0.908265 0.627722 0.559534 0.127 Uiso 1 1 calc R U . . .
C55 C 0.8356(5) 0.5264(5) 0.56972(18) 0.121(4) Uani 1 1 d G . . . .
H55 H 0.870176 0.527900 0.591327 0.145 Uiso 1 1 calc R U . . .
C54 C 0.7623(5) 0.4649(4) 0.5570(2) 0.157(6) Uani 1 1 d G . . . .
H54 H 0.746803 0.424368 0.569903 0.188 Uiso 1 1 calc R U . . .
C53 C 0.7116(4) 0.4627(4) 0.5254(2) 0.128(4) Uani 1 1 d G . . . .
H53 H 0.661518 0.420656 0.516685 0.154 Uiso 1 1 calc R U . . .
C52 C 0.7342(3) 0.5220(4) 0.50650(17) 0.108(4) Uani 1 1 d G . . . .
C3 C 1.1320(4) 1.1376(5) 0.2566(2) 0.071(2) Uani 1 1 d . . . . .
H3 H 1.155060 1.183493 0.275892 0.085 Uiso 1 1 calc R U . . .
C81 C 1.2128(4) 0.9032(5) 0.1836(2) 0.067(2) Uani 1 1 d . . . . .
H81 H 1.240562 0.895709 0.204823 0.080 Uiso 1 1 calc R U . . .
C106 C 0.9335(5) 0.3610(5) 0.2173(3) 0.075(2) Uani 1 1 d . . . . .
H106 H 0.974512 0.366513 0.236179 0.090 Uiso 1 1 calc R U . . .
C75 C 1.0335(4) 0.8441(5) 0.2796(3) 0.075(2) Uani 1 1 d . . . . .
C112 C 0.7653(5) 0.1006(4) 0.2094(2) 0.0607(18) Uani 1 1 d . . . . .
H112 H 0.717031 0.057699 0.196629 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3174(4) 0.6256(4) 0.1877(3) 0.0614(17) Uani 1 1 d . . . . .
C118 C 0.6591(4) 0.2013(4) 0.0912(2) 0.0571(16) Uani 1 1 d . . . . .
C145 C 0.5932(4) 0.0743(5) 0.1845(3) 0.0670(18) Uani 1 1 d . . . . .
C48 C 0.6854(5) 0.5981(5) 0.4293(2) 0.0656(19) Uani 1 1 d . . . . .
H48 H 0.708749 0.645345 0.422411 0.079 Uiso 1 1 calc R U . . .
C29 C 0.2316(5) 0.5585(6) 0.1249(3) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.204200 0.514299 0.104020 0.089 Uiso 1 1 calc R U . . .
C113 C 0.7938(4) 0.1441(5) 0.1128(2) 0.0640(19) Uani 1 1 d . . . . .
H113 H 0.817775 0.135854 0.135421 0.077 Uiso 1 1 calc R U . . .
C110 C 0.8816(5) 0.1548(5) 0.2556(2) 0.0664(19) Uani 1 1 d . . . . .
H110 H 0.915728 0.150722 0.274831 0.080 Uiso 1 1 calc R U . . .
C66 C 0.8757(5) 0.7446(5) 0.4283(2) 0.070(2) Uani 1 1 d . . . . .
H66 H 0.891887 0.711805 0.419636 0.085 Uiso 1 1 calc R U . . .
C138 C 0.1493(4) 0.4006(5) 0.2571(2) 0.0658(19) Uani 1 1 d . . . . .
H138 H 0.123039 0.386224 0.277402 0.079 Uiso 1 1 calc R U . . .
C149 C 0.6970(5) 0.2649(5) 0.2778(2) 0.071(2) Uani 1 1 d . . . . .
C79 C 1.1119(4) 0.8810(5) 0.2204(2) 0.0636(19) Uani 1 1 d . . . . .
F03X F 0.7507(5) 0.5244(6) 0.2931(2) 0.165(3) Uani 1 1 d . . . . .
C126 C 0.4193(4) 0.3110(5) 0.1574(3) 0.069(2) Uani 1 1 d . . . . .
C30 C 0.2229(5) 0.6186(6) 0.1221(3) 0.081(2) Uani 1 1 d . . . . .
H30 H 0.190110 0.616475 0.099306 0.097 Uiso 1 1 calc R U . . .
C7 C 0.8873(4) 0.9662(4) 0.2223(2) 0.0627(18) Uani 1 1 d . . . . .
H7 H 0.899891 1.009429 0.241372 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1426(4) 0.3225(5) 0.0437(2) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.112098 0.290997 0.018089 0.084 Uiso 1 1 calc R U . . .
F042 F 0.7902(5) 0.6496(5) 0.2948(2) 0.160(3) Uani 1 1 d . . . . .
C144 C 0.5318(5) 0.0038(5) 0.1810(3) 0.076(2) Uani 1 1 d . . . . .
H144 H 0.507871 -0.003989 0.202553 0.091 Uiso 1 1 calc R U . . .
C115 C 0.7771(5) 0.1424(5) 0.0434(2) 0.068(2) Uani 1 1 d . . . . .
H115 H 0.786813 0.132486 0.018217 0.082 Uiso 1 1 calc R U . . .
C114 C 0.8097(5) 0.1325(5) 0.0757(2) 0.068(2) Uani 1 1 d . . . . .
H114 H 0.844660 0.117107 0.073799 0.081 Uiso 1 1 calc R U . . .
C146 C 0.6259(4) 0.1375(4) 0.2187(3) 0.0674(19) Uani 1 1 d . . . . .
C65 C 0.8867(5) 0.8029(6) 0.4085(2) 0.081(2) Uani 1 1 d . . . . .
C27 C 0.1125(4) 0.3147(5) 0.0776(2) 0.066(2) Uani 1 1 d . . . . .
H27 H 0.062168 0.276110 0.075619 0.080 Uiso 1 1 calc R U . . .
C143 C 0.5042(6) -0.0524(6) 0.1509(3) 0.092(3) Uani 1 1 d . . . . .
H143 H 0.461404 -0.099377 0.150366 0.111 Uiso 1 1 calc R U . . .
F04A F 0.7502(4) 0.6563(5) 0.3504(2) 0.141(2) Uani 1 1 d . . . . .
C18 C 0.7015(5) 0.7099(5) 0.1493(3) 0.096(3) Uani 1 1 d . . . . .
H18 H 0.741474 0.700831 0.150087 0.115 Uiso 1 1 calc R U . . .
C105 C 0.9389(4) 0.4224(4) 0.2005(3) 0.069(2) Uani 1 1 d . . . . .
H105 H 0.985669 0.468785 0.207308 0.083 Uiso 1 1 calc R U . . .
C134 C 0.2882(5) 0.3164(5) 0.2188(2) 0.068(2) Uani 1 1 d . . . . .
H134 H 0.265056 0.294363 0.238907 0.082 Uiso 1 1 calc R U . . .
C119 C 0.6223(4) 0.2207(5) 0.0635(2) 0.070(2) Uani 1 1 d . . . . .
H119 H 0.627852 0.216801 0.036802 0.084 Uiso 1 1 calc R U . . .
C120 C 0.5766(4) 0.2463(5) 0.0746(3) 0.075(2) Uani 1 1 d . . . . .
H120 H 0.553364 0.263137 0.056363 0.090 Uiso 1 1 calc R U . . .
C160 C 0.8349(5) 0.5583(5) 0.4273(2) 0.072(2) Uani 1 1 d . . . . .
H160 H 0.781618 0.533902 0.418520 0.087 Uiso 1 1 calc R U . . .
C32 C 0.3063(5) 0.6857(5) 0.1840(3) 0.083(2) Uani 1 1 d . . . . .
H32 H 0.331695 0.729755 0.204831 0.100 Uiso 1 1 calc R U . . .
C141 C 0.6060(5) 0.0291(5) 0.1236(3) 0.080(2) Uani 1 1 d . . . . .
H141 H 0.633259 0.037020 0.103517 0.097 Uiso 1 1 calc R U . . .
C47 C 0.6134(5) 0.5441(7) 0.4075(3) 0.092(3) Uani 1 1 d . . . . .
C142 C 0.5398(6) -0.0420(5) 0.1183(3) 0.088(2) Uani 1 1 d . . . . .
H142 H 0.520391 -0.080310 0.094714 0.105 Uiso 1 1 calc R U . . .
C31 C 0.2621(6) 0.6805(6) 0.1525(3) 0.085(2) Uani 1 1 d . . . . .
H31 H 0.256482 0.721912 0.150335 0.102 Uiso 1 1 calc R U . . .
F04S F 0.6658(5) 0.5638(6) 0.2937(3) 0.176(3) Uani 1 1 d . . . . .
F04T F 0.8226(5) 0.6146(5) 0.3501(2) 0.160(3) Uani 1 1 d . . . . .
C133 C 0.3327(5) 0.2939(5) 0.2014(3) 0.088(3) Uani 1 1 d . . . . .
H133 H 0.337075 0.254478 0.209171 0.105 Uiso 1 1 calc R U . . .
C159 C 0.8688(6) 0.5314(6) 0.4072(3) 0.091(3) Uani 1 1 d . . . . .
C163 C 0.9485(6) 0.6501(6) 0.4724(3) 0.094(3) Uani 1 1 d . . . . .
C128 C 0.4506(5) 0.2148(5) 0.1385(3) 0.084(3) Uani 1 1 d . . . . .
C147 C 0.6042(6) 0.1363(6) 0.2538(3) 0.101(3) Uani 1 1 d . . . . .
H147 H 0.563506 0.091739 0.257607 0.121 Uiso 1 1 calc R U . . .
C35 C 0.4036(6) 0.6758(5) 0.2575(3) 0.097(3) Uani 1 1 d . . . . .
H35 H 0.398364 0.717928 0.262987 0.116 Uiso 1 1 calc R U . . .
F055 F 0.7127(6) 0.5375(5) 0.3487(2) 0.158(3) Uani 1 1 d . . . . .
C51 C 0.6861(6) 0.5225(6) 0.4710(3) 0.093(3) Uani 1 1 d . . . . .
C17 C 0.6275(5) 0.6506(5) 0.1342(3) 0.095(3) Uani 1 1 d . . . . .
H17 H 0.618033 0.602361 0.123294 0.114 Uiso 1 1 calc R U . . .
C62 C 0.8208(6) 0.7843(6) 0.4726(3) 0.093(3) Uani 1 1 d . . . . .
C100 C 0.9616(6) 0.5995(6) 0.1432(4) 0.096(3) Uani 1 1 d . . . . .
C36 C 0.4493(7) 0.6641(6) 0.2853(3) 0.105(3) Uani 1 1 d . . . . .
H36 H 0.478594 0.701503 0.309402 0.126 Uiso 1 1 calc R U . . .
C168 C 0.9582(7) 0.7849(7) 0.5525(3) 0.113(4) Uani 1 1 d . . . . .
H168 H 0.924997 0.797911 0.561591 0.135 Uiso 1 1 calc R U . . .
C13 C 0.5829(5) 0.7328(5) 0.1473(3) 0.083(2) Uani 1 1 d . . . . .
C148 C 0.6423(7) 0.2006(6) 0.2835(3) 0.103(3) Uani 1 1 d . . . . .
H148 H 0.629590 0.199654 0.308657 0.123 Uiso 1 1 calc R U . . .
F05H F 0.8426(8) 0.9263(6) 0.3042(3) 0.217(5) Uani 1 1 d . . . . .
C96 C 0.8346(6) 0.5432(6) 0.1317(6) 0.184(9) Uani 1 1 d . . . . .
H96 H 0.790262 0.537896 0.116344 0.221 Uiso 1 1 calc R U . . .
C14 C 0.5230(6) 0.7481(6) 0.1490(4) 0.107(4) Uani 1 1 d . . . . .
C167 C 1.0307(8) 0.8237(8) 0.5717(3) 0.128(4) Uani 1 1 d . . . . .
H167 H 1.046720 0.859362 0.596062 0.154 Uiso 1 1 calc R U . . .
C60 C 0.7633(8) 0.8064(8) 0.5279(4) 0.123(4) Uani 1 1 d . . . . .
H60 H 0.763628 0.846653 0.518196 0.147 Uiso 1 1 calc R U . . .
C97 C 0.8244(5) 0.4862(5) 0.1490(3) 0.096(3) Uani 1 1 d . . . . .
H97 H 0.777035 0.452649 0.153734 0.115 Uiso 1 1 calc R U . . .
C61 C 0.7896(7) 0.7692(7) 0.5089(2) 0.100(3) Uani 1 1 d . . . . .
F05S F 0.3821(6) 0.3384(7) 0.3665(3) 0.245(6) Uani 1 1 d . . . . .
C57 C 0.7541(7) 0.6832(7) 0.5524(2) 0.108(4) Uani 1 1 d . . . . .
H57 H 0.744645 0.638081 0.559849 0.130 Uiso 1 1 calc R U . . .
C64 C 0.8593(8) 0.8509(8) 0.4221(4) 0.120(4) Uani 1 1 d . . . . .
H64 H 0.863969 0.889123 0.408862 0.144 Uiso 1 1 calc R U . . .
C164 C 0.9804(6) 0.7110(7) 0.5065(3) 0.096(3) Uani 1 1 d . . . . .
F060 F 0.2923(5) 0.2699(8) 0.3108(4) 0.224(5) Uani 1 1 d . . . . .
C127 C 0.4053(5) 0.2374(6) 0.1552(3) 0.092(3) Uani 1 1 d . . . . .
H127 H 0.365081 0.202791 0.164976 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4720(10) 0.7565(9) 0.1487(7) 0.200(10) Uani 1 1 d . . . . .
H15 H 0.430652 0.763283 0.148418 0.240 Uiso 1 1 calc R U . . .
F064 F 0.8124(10) 1.0289(9) 0.3614(4) 0.282(7) Uani 1 1 d . . . . .
C129 C 0.4399(7) 0.1378(7) 0.1395(5) 0.129(5) Uani 1 1 d . . . . .
C77 C 1.1048(6) 0.8503(10) 0.2838(4) 0.166(8) Uani 1 1 d . . . . .
H77 H 1.125165 0.839515 0.306650 0.199 Uiso 1 1 calc R U . . .
F068 F 0.8798(6) 1.0393(7) 0.3117(4) 0.230(5) Uani 1 1 d . . . . .
C49 C 0.5803(6) 0.4750(7) 0.4197(4) 0.122(4) Uani 1 1 d . . . . .
H49 H 0.531967 0.434345 0.404989 0.146 Uiso 1 1 calc R U . . .
C12 C 0.6570(5) 0.7917(5) 0.1640(3) 0.088(3) Uani 1 1 d . . . . .
H12 H 0.667523 0.839777 0.175936 0.106 Uiso 1 1 calc R U . . .
C59 C 0.7368(9) 0.7895(9) 0.5597(4) 0.136(5) Uani 1 1 d . . . . .
H59 H 0.719669 0.817457 0.573374 0.164 Uiso 1 1 calc R U . . .
C99 C 0.9566(6) 0.5361(6) 0.1553(3) 0.091(3) Uani 1 1 d . . . . .
H99 H 0.999151 0.530895 0.160484 0.109 Uiso 1 1 calc R U . . .
C125 C 0.4808(7) 0.3609(7) 0.1431(4) 0.126(5) Uani 1 1 d . . . . .
H125 H 0.492606 0.410733 0.144049 0.151 Uiso 1 1 calc R U . . .
C63 C 0.8268(7) 0.8409(7) 0.4539(3) 0.113(4) Uani 1 1 d . . . . .
H63 H 0.808859 0.871907 0.462924 0.136 Uiso 1 1 calc R U . . .
C78 C 1.1440(6) 0.8716(8) 0.2552(3) 0.115(5) Uani 1 1 d . . . . .
H78 H 1.193361 0.879938 0.259271 0.138 Uiso 1 1 calc R U . . .
C161 C 0.9477(7) 0.5666(8) 0.4216(4) 0.134(5) Uani 1 1 d . . . . .
H161 H 0.972553 0.545543 0.409554 0.161 Uiso 1 1 calc R U . . .
C130 C 0.4237(6) 0.0772(6) 0.1360(5) 0.135(5) Uani 1 1 d . . . . .
H130 H 0.410033 0.026421 0.133069 0.162 Uiso 1 1 calc R U . . .
F06T F 0.3554(6) 0.2281(8) 0.2918(3) 0.236(5) Uani 1 1 d . . . . .
C166 C 1.0835(8) 0.8139(8) 0.5573(4) 0.131(5) Uani 1 1 d . . . . .
H166 H 1.135891 0.846452 0.569288 0.157 Uiso 1 1 calc R U . . .
F06Y F 0.7580(7) 0.9613(6) 0.2981(4) 0.256(6) Uani 1 1 d . . . . .
F06Z F 0.3989(7) 0.3435(7) 0.3034(3) 0.244(6) Uani 1 1 d . . . . .
C50 C 0.6175(7) 0.4675(8) 0.4520(3) 0.126(5) Uani 1 1 d . . . . .
H50 H 0.594365 0.422511 0.461109 0.151 Uiso 1 1 calc R U . . .
C162 C 0.9889(7) 0.6281(7) 0.4513(3) 0.113(4) Uani 1 1 d . . . . .
H162 H 1.042412 0.655392 0.457799 0.135 Uiso 1 1 calc R U . . .
F074 F 0.8860(8) 0.9984(6) 0.3712(3) 0.247(6) Uani 1 1 d . . . . .
C165 C 1.0585(7) 0.7570(8) 0.5258(4) 0.126(4) Uani 1 1 d . . . . .
H165 H 1.093321 0.747200 0.516189 0.151 Uiso 1 1 calc R U . . .
C58 C 0.7353(9) 0.7309(10) 0.5717(3) 0.136(5) Uani 1 1 d . . . . .
H58 H 0.719761 0.721020 0.595660 0.164 Uiso 1 1 calc R U . . .
C102 C 1.0861(8) 0.6999(10) 0.1277(7) 0.191(8) Uani 1 1 d . . . . .
H102 H 1.126729 0.734017 0.117977 0.229 Uiso 1 1 calc R U . . .
C101 C 1.0368(7) 0.6586(7) 0.1394(5) 0.125(5) Uani 1 1 d . . . . .
F07J F 0.4486(6) 0.3128(8) 0.3449(4) 0.251(6) Uani 1 1 d . . . . .
F07Q F 0.7774(8) 0.9166(8) 0.3507(5) 0.270(6) Uani 1 1 d . . . . .
F07S F 0.3366(10) 0.2270(8) 0.3528(4) 0.281(7) Uani 1 1 d . . . . .
F1 F 0.5724(3) 0.4347(5) 0.01161(18) 0.134(3) Uani 1 1 d . . . . .
C154 C 0.8234(4) 0.4656(5) 0.3719(3) 0.182(3) Uani 1 1 d G . . . .
C155 C 0.7470(4) 0.4202(5) 0.3702(2) 0.182(3) Uani 1 1 d G . . . .
H155 H 0.725326 0.431214 0.390051 0.218 Uiso 1 1 calc R U . . .
C156 C 0.7029(3) 0.3572(3) 0.33762(17) 0.182(3) Uani 1 1 d G . . . .
C151 C 0.7365(4) 0.3421(5) 0.3091(2) 0.182(3) Uani 1 1 d G . . . .
C152 C 0.8125(4) 0.3884(6) 0.3108(3) 0.182(3) Uani 1 1 d G . . . .
H152 H 0.834367 0.378167 0.290862 0.218 Uiso 1 1 calc R U . . .
C153 C 0.8556(4) 0.4507(5) 0.3431(3) 0.182(3) Uani 1 1 d G . . . .
H153 H 0.907754 0.483294 0.345158 0.218 Uiso 1 1 calc R U . . .
C157 C 0.6243(3) 0.3055(5) 0.3343(2) 0.182(3) Uani 1 1 d G . . . .
C158 C 0.5596(4) 0.2619(6) 0.3310(3) 0.182(3) Uani 1 1 d G . . . .
H158 H 0.507761 0.226967 0.328298 0.218 Uiso 1 1 calc R U . . .
C69 C 0.9474(6) 0.8587(6) 0.3170(3) 0.158(2) Uani 1 1 d G . . . .
H69 H 0.941238 0.886310 0.298655 0.190 Uiso 1 1 calc R U . . .
C70 C 0.9914(5) 0.8279(6) 0.3116(2) 0.158(2) Uani 1 1 d G . . . .
C71 C 0.9986(3) 0.7866(4) 0.33909(15) 0.158(2) Uani 1 1 d G . . . .
C72 C 0.9618(5) 0.7774(5) 0.3701(2) 0.158(2) Uani 1 1 d G . . . .
H72 H 0.966143 0.748371 0.387934 0.190 Uiso 1 1 calc R U . . .
C67 C 0.9192(6) 0.8094(6) 0.3755(2) 0.158(2) Uani 1 1 d G . . . .
C68 C 0.9125(5) 0.8503(5) 0.3481(2) 0.158(2) Uani 1 1 d G . . . .
H68 H 0.883459 0.872676 0.350992 0.190 Uiso 1 1 calc R U . . .
C73 C 1.0402(5) 0.7501(5) 0.3348(2) 0.158(2) Uani 1 1 d G . . . .
C74 C 1.0737(6) 0.7192(6) 0.3319(3) 0.158(2) Uani 1 1 d G . . . .
H74 H 1.100522 0.694424 0.329525 0.190 Uiso 1 1 calc R U . . .
C46 C 0.5272(6) 0.5077(4) 0.3420(2) 0.166(2) Uani 1 1 d G . . . .
H46 H 0.519171 0.459127 0.341293 0.199 Uiso 1 1 calc R U . . .
C45 C 0.5718(5) 0.5639(4) 0.3766(2) 0.166(2) Uani 1 1 d G . . . .
C42 C 0.5817(3) 0.6351(3) 0.37687(16) 0.166(2) Uani 1 1 d G . . . .
C41 C 0.5469(5) 0.6467(4) 0.3433(2) 0.166(2) Uani 1 1 d G . . . .
H41 H 0.552992 0.694554 0.344144 0.199 Uiso 1 1 calc R U . . .
C39 C 0.5035(6) 0.5905(5) 0.3087(2) 0.166(2) Uani 1 1 d G . . . .
C40 C 0.4942(5) 0.5202(4) 0.3087(2) 0.166(2) Uani 1 1 d G . . . .
H40 H 0.464864 0.480579 0.285505 0.199 Uiso 1 1 calc R U . . .
C43 C 0.6240(5) 0.6957(4) 0.41187(19) 0.166(2) Uani 1 1 d G . . . .
C44 C 0.6582(6) 0.7462(4) 0.4403(2) 0.166(2) Uani 1 1 d G . . . .
H44 H 0.685674 0.786810 0.463213 0.199 Uiso 1 1 calc R U . . .
P4 P 1.0633(3) 0.5192(3) 0.32992(13) 0.175(2) Uani 1 1 d G . . . .
F3 F 1.0629(7) 0.5932(5) 0.3508(3) 0.342(9) Uani 1 1 d G . . . .
F4 F 1.0901(5) 0.5576(5) 0.2923(2) 0.284(7) Uani 1 1 d G . . . .
F5 F 1.0637(7) 0.4452(4) 0.3091(2) 0.259(6) Uani 1 1 d G . . . .
F6 F 1.0365(5) 0.4808(5) 0.36746(18) 0.249(6) Uani 1 1 d G . . . .
F7 F 1.1520(3) 0.5585(6) 0.3541(3) 0.318(8) Uani 1 1 d G . . . .
F2 F 0.9745(3) 0.4799(7) 0.3058(2) 0.352(9) Uani 1 1 d G . . . .
C124 C 0.5242(6) 0.3359(7) 0.1276(4) 0.114(4) Uani 1 1 d . . . . .
H124 H 0.563004 0.369341 0.116660 0.136 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 0.0033 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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'
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
N14 Co01 N15 94.0(2) . . ?
N14 Co01 N13 95.4(2) . . ?
N17 Co01 N14 177.3(2) . . ?
N17 Co01 N15 83.5(2) . . ?
N17 Co01 N16 95.2(2) . . ?
N17 Co01 N12 93.9(2) . . ?
N17 Co01 N13 85.8(2) . . ?
N15 Co01 N13 94.6(2) . . ?
N16 Co01 N14 83.7(2) . . ?
N16 Co01 N15 86.3(2) . . ?
N16 Co01 N13 178.8(2) . . ?
N12 Co01 N14 88.6(2) . . ?
N12 Co01 N15 177.0(2) . . ?
N12 Co01 N16 95.4(2) . . ?
N12 Co01 N13 83.8(2) . . ?
N19 Co02 N23 82.7(2) . . ?
N20 Co02 N19 87.5(2) . . ?
N20 Co02 N23 96.0(2) . . ?
N20 Co02 N21 177.5(2) . . ?
N20 Co02 N18 83.4(2) . . ?
N20 Co02 N22 94.5(3) . . ?
N21 Co02 N19 94.8(2) . . ?
N21 Co02 N23 85.2(2) . . ?
N18 Co02 N19 95.0(2) . . ?
N18 Co02 N23 177.7(2) . . ?
N18 Co02 N21 95.4(2) . . ?
N18 Co02 N22 87.6(2) . . ?
N22 Co02 N19 176.9(2) . . ?
N22 Co02 N23 94.7(2) . . ?
N22 Co02 N21 83.2(3) . . ?
N11 Co03 N10 83.0(2) . . ?
N9 Co03 N11 87.5(2) . . ?
N9 Co03 N10 95.0(2) . . ?
N9 Co03 N6 177.3(3) . . ?
N9 Co03 N8 94.8(3) . . ?
N9 Co03 N7 84.6(2) . . ?
N6 Co03 N11 95.0(2) . . ?
N6 Co03 N10 86.2(2) . . ?
N8 Co03 N11 176.3(2) . . ?
N8 Co03 N10 93.9(2) . . ?
N8 Co03 N6 82.7(2) . . ?
N8 Co03 N7 89.0(2) . . ?
N7 Co03 N11 94.1(2) . . ?
N7 Co03 N10 177.1(2) . . ?
N7 Co03 N6 94.3(2) . . ?
N01P Co N2 93.5(3) . . ?
N5 Co N01P 94.0(3) . . ?
N5 Co N2 93.8(3) . . ?
N4 Co N01P 87.3(3) . . ?
N4 Co N5 83.3(4) . . ?
N4 Co N2 177.1(4) . . ?
N3 Co N01P 83.1(3) . . ?
N3 Co N5 176.7(4) . . ?
N3 Co N2 87.9(3) . . ?
N3 Co N4 95.0(4) . . ?
N3 Co N1 96.3(3) . . ?
N1 Co N01P 177.7(3) . . ?
N1 Co N5 86.6(3) . . ?
N1 Co N2 84.3(3) . . ?
N1 Co N4 95.0(3) . . ?
F00B P005 F00C 90.6(2) . . ?
F00B P005 F00D 88.8(2) . . ?
F00B P005 F00E 90.6(2) . . ?
F00B P005 F00F 89.9(2) . . ?
F00C P005 F00F 90.7(2) . . ?
F00D P005 F00C 179.2(2) . . ?
F00D P005 F00E 91.1(2) . . ?
F00D P005 F00F 89.0(2) . . ?
F00E P005 F00C 89.2(2) . . ?
F00E P005 F00F 179.5(2) . . ?
F00G P005 F00B 179.5(3) . . ?
F00G P005 F00C 89.6(2) . . ?
F00G P005 F00D 91.1(2) . . ?
F00G P005 F00E 89.9(2) . . ?
F00G P005 F00F 89.6(2) . . ?
F01D P007 F018 87.5(3) . . ?
F01D P007 F01V 177.0(4) . . ?
F01D P007 F03B 88.6(4) . . ?
F01V P007 F018 89.7(3) . . ?
F01V P007 F03B 92.2(5) . . ?
F039 P007 F018 90.6(4) . . ?
F039 P007 F01D 88.9(4) . . ?
F039 P007 F01V 90.2(4) . . ?
F039 P007 F03B 176.8(5) . . ?
F03B P007 F018 87.3(4) . . ?
F1 P007 F018 178.1(5) . . ?
F1 P007 F01D 93.0(4) . . ?
F1 P007 F01V 89.8(3) . . ?
F1 P007 F039 87.6(5) . . ?
F1 P007 F03B 94.5(5) . . ?
F01C P008 F02N 86.0(4) . . ?
F01T P008 F01C 87.1(4) . . ?
F01T P008 F02N 87.1(4) . . ?
F023 P008 F01C 89.6(4) . . ?
F023 P008 F01T 86.9(4) . . ?
F023 P008 F02C 97.9(5) . . ?
F023 P008 F02E 96.6(5) . . ?
F023 P008 F02N 172.7(5) . . ?
F02C P008 F01C 172.3(4) . . ?
F02C P008 F01T 91.4(4) . . ?
F02C P008 F02E 94.5(4) . . ?
F02C P008 F02N 86.3(4) . . ?
F02E P008 F01C 86.4(4) . . ?
F02E P008 F01T 172.7(5) . . ?
F02E P008 F02N 89.0(4) . . ?
F064 P00H F05H 176.6(8) . . ?
F064 P00H F068 102.1(9) . . ?
F064 P00H F06Y 93.6(8) . . ?
F064 P00H F074 81.0(7) . . ?
F064 P00H F07Q 86.8(10) . . ?
F068 P00H F05H 81.1(7) . . ?
F068 P00H F06Y 88.2(7) . . ?
F06Y P00H F05H 87.6(7) . . ?
F074 P00H F05H 97.4(6) . . ?
F074 P00H F068 99.2(8) . . ?
F074 P00H F06Y 171.6(9) . . ?
F07Q P00H F05H 90.0(8) . . ?
F07Q P00H F068 171.0(9) . . ?
F07Q P00H F06Y 91.3(8) . . ?
F07Q P00H F074 82.0(8) . . ?
F042 P00I F03X 91.0(5) . . ?
F04A P00I F03X 177.8(6) . . ?
F04A P00I F042 87.8(5) . . ?
F04A P00I F04S 91.9(5) . . ?
F04S P00I F03X 89.9(5) . . ?
F04S P00I F042 90.0(5) . . ?
F04T P00I F03X 92.2(5) . . ?
F04T P00I F042 92.4(5) . . ?
F04T P00I F04A 86.0(5) . . ?
F04T P00I F04S 176.7(6) . . ?
F04T P00I F055 85.8(5) . . ?
F055 P00I F03X 90.2(5) . . ?
F055 P00I F042 177.9(6) . . ?
F055 P00I F04A 91.0(5) . . ?
F055 P00I F04S 91.7(5) . . ?
F05S P00J F060 96.5(8) . . ?
F05S P00J F06T 179.1(9) . . ?
F05S P00J F06Z 97.1(8) . . ?
F060 P00J F06T 84.4(7) . . ?
F060 P00J F06Z 85.2(8) . . ?
F06T P00J F06Z 83.3(7) . . ?
F07J P00J F05S 83.6(7) . . ?
F07J P00J F060 168.2(9) . . ?
F07J P00J F06T 95.7(7) . . ?
F07J P00J F06Z 83.1(8) . . ?
F07S P00J F05S 86.4(8) . . ?
F07S P00J F060 92.1(9) . . ?
F07S P00J F06T 93.3(9) . . ?
F07S P00J F06Z 175.8(8) . . ?
F07S P00J F07J 99.7(10) . . ?
C94 N14 Co01 126.8(4) . . ?
C94 N14 C90 119.5(5) . . ?
C90 N14 Co01 113.7(4) . . ?
C1 N17 Co01 127.9(5) . . ?
C1 N17 C5 118.2(5) . . ?
C5 N17 Co01 113.7(4) . . ?
C10 N15 Co01 126.6(4) . . ?
C10 N15 C6 120.5(6) . . ?
C6 N15 Co01 112.9(4) . . ?
C89 N16 Co01 113.8(4) . . ?
C85 N16 Co01 127.6(4) . . ?
C85 N16 C89 118.6(5) . . ?
C107 N11 Co03 112.6(4) . . ?
C104 N11 Co03 127.8(5) . . ?
C104 N11 C107 119.6(6) . . ?
C132 N19 Co02 127.7(4) . . ?
C132 N19 C135 118.4(6) . . ?
C135 N19 Co02 113.9(4) . . ?
C136 N23 Co02 114.6(4) . . ?
C136 N23 C140 119.7(5) . . ?
C140 N23 Co02 125.2(5) . . ?
C80 N12 Co01 112.8(4) . . ?
C84 N12 Co01 127.7(4) . . ?
C84 N12 C80 119.5(6) . . ?
C76 N13 Co01 126.4(4) . . ?
C76 N13 C79 120.3(5) . . ?
C79 N13 Co01 112.8(4) . . ?
C24 N20 Co02 114.4(4) . . ?
C24 N20 C28 119.7(6) . . ?
C28 N20 Co02 125.9(5) . . ?
C38 N21 Co02 127.2(5) . . ?
C38 N21 C34 118.3(6) . . ?
C34 N21 Co02 114.0(5) . . ?
C23 N18 Co02 114.4(4) . . ?
C20 N18 Co02 128.2(5) . . ?
C20 N18 C23 117.4(5) . . ?
C108 N10 Co03 114.0(4) . . ?
C108 N10 C112 120.1(6) . . ?
C112 N10 Co03 125.4(5) . . ?
C33 N22 Co02 113.7(5) . . ?
C29 N22 Co02 126.3(6) . . ?
C29 N22 C33 119.9(7) . . ?
C117 N9 Co03 114.8(4) . . ?
C113 N9 Co03 127.6(5) . . ?
C113 N9 C117 117.5(6) . . ?
C150 N6 Co03 127.1(5) . . ?
C150 N6 C146 116.0(6) . . ?
C146 N6 Co03 115.7(5) . . ?
C145 N8 Co03 113.3(5) . . ?
C141 N8 Co03 127.6(6) . . ?
C141 N8 C145 119.0(7) . . ?
C122 N7 Co03 126.9(5) . . ?
C122 N7 C118 120.0(6) . . ?
C118 N7 Co03 113.1(4) . . ?
N14 C94 H94 118.2 . . ?
N14 C94 C93 123.5(6) . . ?
C93 C94 H94 118.2 . . ?
N19 C132 H132 118.0 . . ?
N19 C132 C131 123.9(6) . . ?
C131 C132 H132 118.0 . . ?
N14 C90 C89 113.8(5) . . ?
N14 C90 C91 121.0(5) . . ?
C91 C90 C89 125.1(6) . . ?
N18 C23 C24 111.8(6) . . ?
C22 C23 N18 120.9(6) . . ?
C22 C23 C24 127.0(6) . . ?
N17 C1 H1 118.2 . . ?
N17 C1 C2 123.6(7) . . ?
C2 C1 H1 118.2 . . ?
N16 C89 C90 114.6(5) . . ?
N16 C89 C88 120.2(5) . . ?
C88 C89 C90 125.2(5) . . ?
N15 C10 H10 118.3 . . ?
N15 C10 C9 123.4(6) . . ?
C9 C10 H10 118.3 . . ?
C86 C87 H87 120.3 . . ?
C88 C87 H87 120.3 . . ?
C88 C87 C86 119.4(6) . . ?
C94 C93 C95 118.5(6) . . ?
C92 C93 C94 116.5(6) . . ?
C92 C93 C95 125.0(6) . . ?
N23 C136 C135 114.0(5) . . ?
N23 C136 C137 122.4(6) . . ?
C137 C136 C135 123.6(6) . . ?
N20 C24 C23 115.9(6) . . ?
N20 C24 C25 121.7(6) . . ?
C25 C24 C23 122.3(6) . . ?
N11 C107 C108 115.4(6) . . ?
N11 C107 C106 121.8(6) . . ?
C106 C107 C108 122.8(6) . . ?
N11 C104 H104 118.8 . . ?
N11 C104 C103 122.4(6) . . ?
C103 C104 H104 118.8 . . ?
N16 C85 H85 117.9 . . ?
N16 C85 C86 124.2(6) . . ?
C86 C85 H85 117.9 . . ?
C66 N01P Co 125.3(7) . . ?
C66 N01P C62 118.9(8) . . ?
C62 N01P Co 115.7(5) . . ?
C100 C95 C93 119.6(7) . . ?
C96 C95 C93 124.6(7) . . ?
C96 C95 C100 114.8(8) . . ?
C160 N5 Co 129.2(6) . . ?
C160 N5 C163 116.9(8) . . ?
C163 N5 Co 113.8(6) . . ?
N21 C38 H38 118.2 . . ?
N21 C38 C37 123.5(8) . . ?
C37 C38 H38 118.2 . . ?
N17 C5 C6 113.7(5) . . ?
N17 C5 C4 122.8(6) . . ?
C4 C5 C6 123.5(6) . . ?
C87 C86 H86 121.5 . . ?
C85 C86 C87 117.0(6) . . ?
C85 C86 H86 121.5 . . ?
C89 C88 H88 119.8 . . ?
C87 C88 C89 120.5(6) . . ?
C87 C88 H88 119.8 . . ?
C10 C9 C11 121.3(7) . . ?
C10 C9 C8 116.7(6) . . ?
C8 C9 C11 121.5(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C48 N2 Co 127.8(7) . . ?
C48 N2 C51 118.3(8) . . ?
C51 N2 Co 113.8(6) . . ?
N23 C140 H140 119.7 . . ?
C139 C140 N23 120.5(7) . . ?
C139 C140 H140 119.7 . . ?
N10 C108 C107 114.7(6) . . ?
N10 C108 C109 120.3(6) . . ?
C109 C108 C107 124.9(6) . . ?
N19 C135 C136 114.1(6) . . ?
C134 C135 N19 121.9(6) . . ?
C134 C135 C136 123.9(6) . . ?
N6 C150 H150 117.1 . . ?
N6 C150 C149 125.9(7) . . ?
C149 C150 H150 117.1 . . ?
N18 C20 H20 117.8 . . ?
N18 C20 C19 124.4(7) . . ?
C19 C20 H20 117.8 . . ?
N9 C117 C118 112.4(6) . . ?
C116 C117 N9 121.2(6) . . ?
C116 C117 C118 126.2(7) . . ?
C90 C91 H91 121.5 . . ?
C90 C91 C92 116.9(6) . . ?
C92 C91 H91 121.5 . . ?
C104 C103 C98 119.4(6) . . ?
C105 C103 C104 118.4(7) . . ?
C105 C103 C98 122.1(7) . . ?
N12 C80 C81 119.7(6) . . ?
N12 C80 C79 115.9(6) . . ?
C81 C80 C79 124.3(6) . . ?
N13 C76 H76 118.6 . . ?
N13 C76 C75 122.7(6) . . ?
C75 C76 H76 118.6 . . ?
C122 C121 C123 119.4(7) . . ?
C122 C121 C120 118.8(7) . . ?
C120 C121 C123 121.6(7) . . ?
C97 C98 C103 123.5(7) . . ?
C97 C98 C99 119.5(7) . . ?
C99 C98 C103 117.0(7) . . ?
C132 C131 C126 119.0(6) . . ?
C133 C131 C132 115.7(7) . . ?
C133 C131 C126 125.0(7) . . ?
C18 C11 C9 122.8(7) . . ?
C18 C11 C12 119.6(7) . . ?
C12 C11 C9 117.6(7) . . ?
C93 C92 C91 122.3(6) . . ?
C93 C92 H92 118.9 . . ?
C91 C92 H92 118.9 . . ?
N15 C6 C5 115.8(6) . . ?
N15 C6 C7 121.7(6) . . ?
C7 C6 C5 122.5(6) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(7) . . ?
C21 C22 H22 120.2 . . ?
C168 N4 Co 127.6(9) . . ?
C164 N4 Co 115.2(7) . . ?
C164 N4 C168 117.2(10) . . ?
C136 C137 H137 122.2 . . ?
C138 C137 C136 115.6(7) . . ?
C138 C137 H137 122.2 . . ?
C5 C4 H4 121.6 . . ?
C5 C4 C3 116.8(7) . . ?
C3 C4 H4 121.6 . . ?
C83 C82 H82 120.8 . . ?
C81 C82 H82 120.8 . . ?
C81 C82 C83 118.3(7) . . ?
N12 C84 H84 119.3 . . ?
N12 C84 C83 121.5(6) . . ?
C83 C84 H84 119.3 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C19 119.5(6) . . ?
C19 C21 H21 120.3 . . ?
N20 C28 H28 118.9 . . ?
N20 C28 C27 122.3(7) . . ?
C27 C28 H28 118.9 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 H25 120.5 . . ?
C17 C16 C19 120.7(7) . . ?
C17 C16 C13 119.2(7) . . ?
C13 C16 C19 119.9(7) . . ?
C108 C109 H109 120.9 . . ?
C110 C109 C108 118.2(7) . . ?
C110 C109 H109 120.9 . . ?
C140 C139 H139 120.1 . . ?
C138 C139 C140 119.7(7) . . ?
C138 C139 H139 120.1 . . ?
C61 N3 Co 117.4(6) . . ?
C61 N3 C57 116.9(9) . . ?
C57 N3 Co 125.5(8) . . ?
C128 C123 C121 118.9(8) . . ?
C124 C123 C121 123.4(8) . . ?
C124 C123 C128 117.7(7) . . ?
C117 C116 H116 120.0 . . ?
C117 C116 C115 120.0(7) . . ?
C115 C116 H116 120.0 . . ?
N7 C122 C121 121.4(6) . . ?
N7 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C20 C19 C21 117.9(6) . . ?
C20 C19 C16 119.0(7) . . ?
C21 C19 C16 123.1(6) . . ?
C112 C111 H111 120.6 . . ?
C110 C111 H111 120.6 . . ?
C110 C111 C112 118.9(7) . . ?
C38 C37 C39 117.2(8) . . ?
C36 C37 C38 117.0(9) . . ?
C36 C37 C39 125.8(8) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.7(7) . . ?
C84 C83 H83 119.6 . . ?
N21 C34 C33 113.9(7) . . ?
N21 C34 C35 120.3(8) . . ?
C35 C34 C33 125.7(8) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C56 N1 Co 126.4(3) . . ?
C56 N1 C52 120.0 . . ?
C52 N1 Co 113.6(3) . . ?
N1 C56 H56 120.0 . . ?
C55 C56 N1 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
N1 C52 C51 115.9(6) . . ?
C53 C52 N1 120.0 . . ?
C53 C52 C51 123.9(6) . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.2(7) . . ?
C82 C81 H81 119.9 . . ?
C107 C106 H106 121.9 . . ?
C107 C106 C105 116.2(7) . . ?
C105 C106 H106 121.9 . . ?
C76 C75 C77 116.1(7) . . ?
C76 C75 C70 121.0(7) . . ?
C77 C75 C70 122.8(7) . . ?
N10 C112 C111 121.6(7) . . ?
N10 C112 H112 119.2 . . ?
C111 C112 H112 119.2 . . ?
N22 C33 C34 114.8(6) . . ?
N22 C33 C32 118.5(8) . . ?
C32 C33 C34 126.7(8) . . ?
N7 C118 C117 114.9(6) . . ?
C119 C118 N7 121.1(6) . . ?
C119 C118 C117 123.6(7) . . ?
N8 C145 C144 118.0(8) . . ?
N8 C145 C146 115.9(7) . . ?
C144 C145 C146 125.8(8) . . ?
N2 C48 H48 118.0 . . ?
N2 C48 C47 124.1(9) . . ?
C47 C48 H48 118.0 . . ?
N22 C29 H29 120.0 . . ?
N22 C29 C30 119.9(9) . . ?
C30 C29 H29 120.0 . . ?
N9 C113 H113 119.3 . . ?
N9 C113 C114 121.3(7) . . ?
C114 C113 H113 119.3 . . ?
C109 C110 H110 119.5 . . ?
C111 C110 C109 120.9(7) . . ?
C111 C110 H110 119.5 . . ?
N01P C66 H66 119.4 . . ?
N01P C66 C65 121.2(9) . . ?
C65 C66 H66 119.4 . . ?
C137 C138 H138 119.0 . . ?
C139 C138 C137 122.0(7) . . ?
C139 C138 H138 119.0 . . ?
C150 C149 C151 121.1(7) . . ?
C148 C149 C150 115.5(8) . . ?
C148 C149 C151 123.3(7) . . ?
N13 C79 C80 114.1(6) . . ?
N13 C79 C78 120.2(7) . . ?
C78 C79 C80 125.7(7) . . ?
C127 C126 C131 116.1(7) . . ?
C125 C126 C131 126.8(8) . . ?
C125 C126 C127 117.1(8) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.7(9) . . ?
C31 C30 H30 120.6 . . ?
C6 C7 H7 121.7 . . ?
C8 C7 C6 116.6(7) . . ?
C8 C7 H7 121.7 . . ?
C25 C26 H26 120.7 . . ?
C25 C26 C27 118.6(7) . . ?
C27 C26 H26 120.7 . . ?
C145 C144 H144 117.3 . . ?
C143 C144 C145 125.3(9) . . ?
C143 C144 H144 117.3 . . ?
C116 C115 H115 120.8 . . ?
C114 C115 C116 118.3(7) . . ?
C114 C115 H115 120.8 . . ?
C113 C114 H114 119.2 . . ?
C115 C114 C113 121.5(7) . . ?
C115 C114 H114 119.2 . . ?
N6 C146 C145 111.4(7) . . ?
N6 C146 C147 122.5(8) . . ?
C147 C146 C145 126.1(7) . . ?
C66 C65 C64 117.7(8) . . ?
C67 C65 C66 119.3(9) . . ?
C67 C65 C64 122.9(9) . . ?
C28 C27 C26 118.6(7) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C144 C143 H143 120.9 . . ?
C144 C143 C142 118.3(9) . . ?
C142 C143 H143 120.9 . . ?
C11 C18 H18 119.4 . . ?
C11 C18 C17 121.2(9) . . ?
C17 C18 H18 119.4 . . ?
C103 C105 C106 121.3(7) . . ?
C103 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C135 C134 H134 121.1 . . ?
C135 C134 C133 117.8(7) . . ?
C133 C134 H134 121.1 . . ?
C118 C119 H119 120.2 . . ?
C118 C119 C120 119.7(7) . . ?
C120 C119 H119 120.2 . . ?
C121 C120 H120 120.8 . . ?
C119 C120 C121 118.4(7) . . ?
C119 C120 H120 120.8 . . ?
N5 C160 H160 117.4 . . ?
N5 C160 C159 125.2(9) . . ?
C159 C160 H160 117.4 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(9) . . ?
C31 C32 H32 120.0 . . ?
N8 C141 H141 118.3 . . ?
N8 C141 C142 123.4(9) . . ?
C142 C141 H141 118.3 . . ?
C48 C47 C49 115.6(9) . . ?
C48 C47 C45 119.6(9) . . ?
C49 C47 C45 124.3(9) . . ?
C143 C142 H142 122.2 . . ?
C141 C142 C143 115.7(9) . . ?
C141 C142 H142 122.2 . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.9(9) . . ?
C32 C31 H31 118.6 . . ?
C131 C133 C134 121.9(7) . . ?
C131 C133 H133 119.0 . . ?
C134 C133 H133 119.0 . . ?
C160 C159 C161 116.7(10) . . ?
C160 C159 C154 120.3(9) . . ?
C161 C159 C154 123.0(10) . . ?
N5 C163 C164 112.7(10) . . ?
C162 C163 N5 121.0(9) . . ?
C162 C163 C164 126.0(10) . . ?
C123 C128 C127 119.4(8) . . ?
C123 C128 C129 118.8(8) . . ?
C127 C128 C129 120.9(8) . . ?
C146 C147 H147 120.7 . . ?
C146 C147 C148 118.7(8) . . ?
C148 C147 H147 120.7 . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.7(9) . . ?
C36 C35 H35 121.6 . . ?
N2 C51 C52 112.2(8) . . ?
C50 C51 N2 121.8(9) . . ?
C50 C51 C52 126.0(10) . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
N01P C62 C61 112.6(9) . . ?
C63 C62 N01P 123.5(9) . . ?
C63 C62 C61 124.0(11) . . ?
C95 C100 C101 122.7(8) . . ?
C99 C100 C95 120.0(8) . . ?
C99 C100 C101 117.2(9) . . ?
C37 C36 C35 123.8(9) . . ?
C37 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
N4 C168 H168 119.3 . . ?
C167 C168 N4 121.5(13) . . ?
C167 C168 H168 119.3 . . ?
C16 C13 C14 122.9(8) . . ?
C12 C13 C16 118.8(8) . . ?
C12 C13 C14 117.7(9) . . ?
C149 C148 C147 121.2(9) . . ?
C149 C148 H148 119.4 . . ?
C147 C148 H148 119.4 . . ?
C95 C96 H96 115.8 . . ?
C95 C96 C97 128.4(9) . . ?
C97 C96 H96 115.8 . . ?
C15 C14 C13 176.1(17) . . ?
C168 C167 H167 119.0 . . ?
C168 C167 C166 122.1(12) . . ?
C166 C167 H167 119.0 . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C59 C60 C61 122.6(13) . . ?
C98 C97 C96 117.0(10) . . ?
C98 C97 H97 121.5 . . ?
C96 C97 H97 121.5 . . ?
N3 C61 C62 111.2(9) . . ?
C60 C61 N3 122.3(9) . . ?
C60 C61 C62 126.5(11) . . ?
N3 C57 H57 122.9 . . ?
C58 C57 N3 114.2(11) . . ?
C58 C57 H57 122.9 . . ?
C65 C64 H64 119.8 . . ?
C63 C64 C65 120.4(11) . . ?
C63 C64 H64 119.8 . . ?
N4 C164 C163 114.9(9) . . ?
N4 C164 C165 120.1(10) . . ?
C163 C164 C165 124.9(11) . . ?
C126 C127 H127 119.5 . . ?
C128 C127 C126 121.1(8) . . ?
C128 C127 H127 119.5 . . ?
C14 C15 H15 180.0 . . ?
C130 C129 C128 170.5(18) . . ?
C75 C77 H77 119.8 . . ?
C78 C77 C75 120.4(7) . . ?
C78 C77 H77 119.8 . . ?
C47 C49 H49 120.1 . . ?
C50 C49 C47 119.9(10) . . ?
C50 C49 H49 120.1 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(9) . . ?
C13 C12 H12 120.5 . . ?
C60 C59 H59 121.6 . . ?
C60 C59 C58 116.8(13) . . ?
C58 C59 H59 121.6 . . ?
C98 C99 H99 121.5 . . ?
C100 C99 C98 117.0(8) . . ?
C100 C99 H99 121.5 . . ?
C126 C125 H125 120.4 . . ?
C124 C125 C126 119.3(9) . . ?
C124 C125 H125 120.4 . . ?
C62 C63 H63 120.9 . . ?
C64 C63 C62 118.2(11) . . ?
C64 C63 H63 120.9 . . ?
C79 C78 H78 120.0 . . ?
C77 C78 C79 120.1(8) . . ?
C77 C78 H78 120.0 . . ?
C159 C161 H161 118.4 . . ?
C162 C161 C159 123.1(13) . . ?
C162 C161 H161 118.4 . . ?
C129 C130 H130 180.0 . . ?
C167 C166 H166 121.1 . . ?
C165 C166 C167 117.8(13) . . ?
C165 C166 H166 121.1 . . ?
C51 C50 C49 119.9(11) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C163 C162 H162 121.9 . . ?
C161 C162 C163 116.2(12) . . ?
C161 C162 H162 121.9 . . ?
C164 C165 H165 119.6 . . ?
C166 C165 C164 120.9(13) . . ?
C166 C165 H165 119.6 . . ?
C57 C58 H58 116.8 . . ?
C59 C58 C57 126.4(11) . . ?
C59 C58 H58 116.8 . . ?
C101 C102 H102 180.0 . . ?
C102 C101 C100 164.6(19) . . ?
C155 C154 C159 116.0(6) . . ?
C153 C154 C159 122.0(6) . . ?
C153 C154 C155 122.0 . . ?
C154 C155 H155 121.3 . . ?
C154 C155 C156 117.4 . . ?
C156 C155 H155 121.3 . . ?
C155 C156 C157 121.3 . . ?
C151 C156 C155 120.0 . . ?
C151 C156 C157 118.7 . . ?
C156 C151 C149 123.2(4) . . ?
C152 C151 C149 113.7(4) . . ?
C152 C151 C156 122.0 . . ?
C151 C152 H152 121.2 . . ?
C151 C152 C153 117.6 . . ?
C153 C152 H152 121.2 . . ?
C154 C153 C152 121.0 . . ?
C154 C153 H153 119.5 . . ?
C152 C153 H153 119.5 . . ?
C158 C157 C156 178.7 . . ?
C157 C158 H158 180.0 . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C68 C69 C70 122.0 . . ?
C69 C70 C75 120.0(4) . . ?
C69 C70 C71 117.5 . . ?
C71 C70 C75 122.3(4) . . ?
C70 C71 C73 121.2 . . ?
C72 C71 C70 119.9 . . ?
C72 C71 C73 118.7 . . ?
C71 C72 H72 119.0 . . ?
C67 C72 C71 122.0 . . ?
C67 C72 H72 119.0 . . ?
C72 C67 C65 120.5(5) . . ?
C72 C67 C68 117.6 . . ?
C68 C67 C65 121.9(5) . . ?
C69 C68 C67 121.0 . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C74 C73 C71 178.5 . . ?
C73 C74 H74 180.0 . . ?
C45 C46 H46 118.9 . . ?
C40 C46 H46 118.9 . . ?
C40 C46 C45 122.1 . . ?
C46 C45 C47 114.9(6) . . ?
C46 C45 C42 117.5 . . ?
C42 C45 C47 126.9(6) . . ?
C45 C42 C43 121.5 . . ?
C41 C42 C45 119.9 . . ?
C41 C42 C43 118.6 . . ?
C42 C41 H41 119.0 . . ?
C39 C41 C42 122.1 . . ?
C39 C41 H41 119.0 . . ?
C41 C39 C37 115.0(5) . . ?
C41 C39 C40 117.5 . . ?
C40 C39 C37 124.9(5) . . ?
C46 C40 C39 120.9 . . ?
C46 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C44 C43 C42 178.7 . . ?
C43 C44 H44 180.0 . . ?
F4 P4 F3 90.0 . . ?
F4 P4 F2 89.9 . . ?
F5 P4 F3 179.9 . . ?
F5 P4 F4 90.1 . . ?
F5 P4 F2 90.0 . . ?
F6 P4 F3 89.9 . . ?
F6 P4 F4 179.9 . . ?
F6 P4 F5 90.0 . . ?
F6 P4 F2 90.0 . . ?
F7 P4 F3 90.0 . . ?
F7 P4 F4 90.1 . . ?
F7 P4 F5 90.1 . . ?
F7 P4 F6 90.0 . . ?
F7 P4 F2 179.9 . . ?
F2 P4 F3 89.9 . . ?
C123 C124 C125 124.9(8) . . ?
C123 C124 H124 117.6 . . ?
C125 C124 H124 117.6 . . ?
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
Co01 N14 1.944(5) . ?
Co01 N17 1.939(5) . ?
Co01 N15 1.962(5) . ?
Co01 N16 1.941(5) . ?
Co01 N12 1.938(5) . ?
Co01 N13 1.964(5) . ?
Co02 N19 1.958(5) . ?
Co02 N23 1.967(5) . ?
Co02 N20 1.932(6) . ?
Co02 N21 1.951(6) . ?
Co02 N18 1.932(5) . ?
Co02 N22 1.935(6) . ?
Co03 N11 1.952(5) . ?
Co03 N10 1.968(6) . ?
Co03 N9 1.909(6) . ?
Co03 N6 1.950(5) . ?
Co03 N8 1.917(6) . ?
Co03 N7 1.940(5) . ?
Co N01P 1.936(7) . ?
Co N5 1.929(8) . ?
Co N2 1.978(8) . ?
Co N4 1.916(8) . ?
Co N3 1.898(9) . ?
Co N1 1.916(5) . ?
P005 F00B 1.586(4) . ?
P005 F00C 1.596(4) . ?
P005 F00D 1.595(4) . ?
P005 F00E 1.599(4) . ?
P005 F00F 1.610(4) . ?
P005 F00G 1.589(4) . ?
P007 F018 1.606(6) . ?
P007 F01D 1.599(6) . ?
P007 F01V 1.606(6) . ?
P007 F039 1.592(7) . ?
P007 F03B 1.601(7) . ?
P007 F1 1.552(7) . ?
P008 F01C 1.647(7) . ?
P008 F01T 1.634(6) . ?
P008 F023 1.548(7) . ?
P008 F02C 1.557(7) . ?
P008 F02E 1.562(6) . ?
P008 F02N 1.666(7) . ?
P00H F05H 1.641(11) . ?
P00H F064 1.484(12) . ?
P00H F068 1.551(10) . ?
P00H F06Y 1.591(9) . ?
P00H F074 1.530(9) . ?
P00H F07Q 1.527(10) . ?
P00I F03X 1.640(10) . ?
P00I F042 1.640(9) . ?
P00I F04A 1.587(9) . ?
P00I F04S 1.646(9) . ?
P00I F04T 1.504(9) . ?
P00I F055 1.518(9) . ?
P00J F05S 1.466(10) . ?
P00J F060 1.504(10) . ?
P00J F06T 1.578(11) . ?
P00J F06Z 1.573(11) . ?
P00J F07J 1.460(11) . ?
P00J F07S 1.469(12) . ?
N14 C94 1.316(8) . ?
N14 C90 1.371(7) . ?
N17 C1 1.302(7) . ?
N17 C5 1.353(8) . ?
N15 C10 1.326(7) . ?
N15 C6 1.327(8) . ?
N16 C89 1.358(7) . ?
N16 C85 1.303(8) . ?
N11 C107 1.364(8) . ?
N11 C104 1.326(8) . ?
N19 C132 1.328(8) . ?
N19 C135 1.365(8) . ?
N23 C136 1.336(8) . ?
N23 C140 1.357(8) . ?
N12 C80 1.362(8) . ?
N12 C84 1.307(8) . ?
N13 C76 1.344(8) . ?
N13 C79 1.359(8) . ?
N20 C24 1.325(9) . ?
N20 C28 1.334(8) . ?
N21 C38 1.352(9) . ?
N21 C34 1.354(9) . ?
N18 C23 1.383(8) . ?
N18 C20 1.343(7) . ?
N10 C108 1.323(9) . ?
N10 C112 1.327(8) . ?
N22 C33 1.365(10) . ?
N22 C29 1.354(9) . ?
N9 C117 1.400(8) . ?
N9 C113 1.332(9) . ?
N6 C150 1.319(9) . ?
N6 C146 1.341(9) . ?
N8 C145 1.370(10) . ?
N8 C141 1.325(10) . ?
N7 C122 1.334(8) . ?
N7 C118 1.384(9) . ?
C94 H94 0.9500 . ?
C94 C93 1.394(9) . ?
C132 H132 0.9500 . ?
C132 C131 1.415(9) . ?
C90 C89 1.475(8) . ?
C90 C91 1.387(9) . ?
C23 C24 1.474(9) . ?
C23 C22 1.373(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(10) . ?
C89 C88 1.388(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(9) . ?
C87 H87 0.9500 . ?
C87 C86 1.392(9) . ?
C87 C88 1.343(9) . ?
C93 C95 1.500(9) . ?
C93 C92 1.364(9) . ?
C136 C135 1.489(9) . ?
C136 C137 1.387(9) . ?
C24 C25 1.394(10) . ?
C107 C108 1.459(9) . ?
C107 C106 1.391(10) . ?
C104 H104 0.9500 . ?
C104 C103 1.406(9) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(8) . ?
N01P C66 1.359(10) . ?
N01P C62 1.390(13) . ?
C95 C100 1.416(12) . ?
C95 C96 1.274(12) . ?
N5 C160 1.322(10) . ?
N5 C163 1.422(12) . ?
C38 H38 0.9500 . ?
C38 C37 1.366(10) . ?
C5 C6 1.474(9) . ?
C5 C4 1.409(9) . ?
C86 H86 0.9500 . ?
C88 H88 0.9500 . ?
C9 C11 1.484(9) . ?
C9 C8 1.425(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(11) . ?
N2 C48 1.274(10) . ?
N2 C51 1.390(12) . ?
C140 H140 0.9500 . ?
C140 C139 1.356(9) . ?
C108 C109 1.411(9) . ?
C135 C134 1.354(10) . ?
C150 H150 0.9500 . ?
C150 C149 1.390(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.348(9) . ?
C117 C116 1.359(10) . ?
C117 C118 1.472(9) . ?
C91 H91 0.9500 . ?
C91 C92 1.403(9) . ?
C103 C98 1.505(9) . ?
C103 C105 1.330(10) . ?
C80 C81 1.402(9) . ?
C80 C79 1.452(10) . ?
C76 H76 0.9500 . ?
C76 C75 1.390(9) . ?
C121 C123 1.472(10) . ?
C121 C122 1.397(10) . ?
C121 C120 1.417(11) . ?
C98 C97 1.332(11) . ?
C98 C99 1.451(12) . ?
C131 C126 1.441(10) . ?
C131 C133 1.350(10) . ?
C11 C18 1.317(12) . ?
C11 C12 1.437(12) . ?
C92 H92 0.9500 . ?
C6 C7 1.447(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.375(10) . ?
N4 C168 1.394(13) . ?
N4 C164 1.370(14) . ?
C137 H137 0.9500 . ?
C137 C138 1.394(11) . ?
C4 H4 0.9500 . ?
C4 C3 1.415(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.381(10) . ?
C82 C81 1.327(10) . ?
C84 H84 0.9500 . ?
C84 C83 1.356(10) . ?
C21 H21 0.9500 . ?
C21 C19 1.402(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.364(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(10) . ?
C16 C19 1.522(9) . ?
C16 C17 1.350(12) . ?
C16 C13 1.411(12) . ?
C109 H109 0.9500 . ?
C109 C110 1.354(10) . ?
C139 H139 0.9500 . ?
C139 C138 1.339(11) . ?
N3 C61 1.398(14) . ?
N3 C57 1.434(11) . ?
C123 C128 1.425(12) . ?
C123 C124 1.333(13) . ?
C116 H116 0.9500 . ?
C116 C115 1.404(10) . ?
C122 H122 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.377(10) . ?
C111 C110 1.339(11) . ?
C37 C36 1.302(13) . ?
C37 C39 1.489(11) . ?
C83 H83 0.9500 . ?
C34 C33 1.459(11) . ?
C34 C35 1.391(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(10) . ?
N1 C56 1.3900 . ?
N1 C52 1.3900 . ?
C56 H56 0.9500 . ?
C56 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 C51 1.479(10) . ?
C3 H3 0.9500 . ?
C81 H81 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.447(10) . ?
C75 C77 1.427(11) . ?
C75 C70 1.492(9) . ?
C112 H112 0.9500 . ?
C33 C32 1.417(11) . ?
C118 C119 1.373(10) . ?
C145 C144 1.380(11) . ?
C145 C146 1.456(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(12) . ?
C113 H113 0.9500 . ?
C113 C114 1.404(10) . ?
C110 H110 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.421(12) . ?
C138 H138 0.9500 . ?
C149 C148 1.340(12) . ?
C149 C151 1.575(10) . ?
C79 C78 1.380(10) . ?
C126 C127 1.422(12) . ?
C126 C125 1.417(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.353(14) . ?
C7 H7 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.410(10) . ?
C144 H144 0.9500 . ?
C144 C143 1.293(13) . ?
C115 H115 0.9500 . ?
C115 C114 1.319(11) . ?
C114 H114 0.9500 . ?
C146 C147 1.364(12) . ?
C65 C64 1.462(14) . ?
C65 C67 1.410(10) . ?
C27 H27 0.9500 . ?
C143 H143 0.9500 . ?
C143 C142 1.430(14) . ?
C18 H18 0.9500 . ?
C18 C17 1.390(11) . ?
C105 H105 0.9500 . ?
C134 H134 0.9500 . ?
C134 C133 1.419(11) . ?
C119 H119 0.9500 . ?
C119 C120 1.398(11) . ?
C120 H120 0.9500 . ?
C160 H160 0.9500 . ?
C160 C159 1.334(13) . ?
C32 H32 0.9500 . ?
C32 C31 1.280(12) . ?
C141 H141 0.9500 . ?
C141 C142 1.419(12) . ?
C47 C49 1.426(15) . ?
C47 C45 1.510(10) . ?
C142 H142 0.9500 . ?
C31 H31 0.9500 . ?
C133 H133 0.9500 . ?
C159 C161 1.414(15) . ?
C159 C154 1.505(12) . ?
C163 C164 1.427(14) . ?
C163 C162 1.407(15) . ?
C128 C127 1.427(12) . ?
C128 C129 1.535(14) . ?
C147 H147 0.9500 . ?
C147 C148 1.371(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(14) . ?
C51 C50 1.318(14) . ?
C17 H17 0.9500 . ?
C62 C61 1.505(12) . ?
C62 C63 1.393(15) . ?
C100 C99 1.413(12) . ?
C100 C101 1.494(14) . ?
C36 H36 0.9500 . ?
C168 H168 0.9500 . ?
C168 C167 1.329(16) . ?
C13 C14 1.461(14) . ?
C13 C12 1.395(12) . ?
C148 H148 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.349(13) . ?
C14 C15 1.173(15) . ?
C167 H167 0.9500 . ?
C167 C166 1.383(18) . ?
C60 H60 0.9500 . ?
C60 C61 1.334(15) . ?
C60 C59 1.321(15) . ?
C97 H97 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.391(17) . ?
C64 H64 0.9500 . ?
C64 C63 1.368(14) . ?
C164 C165 1.422(15) . ?
C127 H127 0.9500 . ?
C15 H15 0.9500 . ?
C129 C130 1.134(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.365(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.342(15) . ?
C12 H12 0.9500 . ?
C59 H59 0.9500 . ?
C59 C58 1.341(18) . ?
C99 H99 0.9500 . ?
C125 H125 0.9500 . ?
C125 C124 1.402(13) . ?
C63 H63 0.9500 . ?
C78 H78 0.9500 . ?
C161 H161 0.9500 . ?
C161 C162 1.337(16) . ?
C130 H130 0.9500 . ?
C166 H166 0.9500 . ?
C166 C165 1.340(16) . ?
C50 H50 0.9500 . ?
C162 H162 0.9500 . ?
C165 H165 0.9500 . ?
C58 H58 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.150(15) . ?
C154 C155 1.3943 . ?
C154 C153 1.3795 . ?
C155 H155 0.9500 . ?
C155 C156 1.4132 . ?
C156 C151 1.3942 . ?
C156 C157 1.4397 . ?
C151 C152 1.3897 . ?
C152 H152 0.9500 . ?
C152 C153 1.3984 . ?
C153 H153 0.9500 . ?
C157 C158 1.1830 . ?
C158 H158 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.3945 . ?
C69 C68 1.3795 . ?
C70 C71 1.4118 . ?
C71 C72 1.3966 . ?
C71 C73 1.4399 . ?
C72 H72 0.9500 . ?
C72 C67 1.3892 . ?
C67 C68 1.3983 . ?
C68 H68 0.9500 . ?
C73 C74 1.1820 . ?
C74 H74 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.3930 . ?
C46 C40 1.3802 . ?
C45 C42 1.4121 . ?
C42 C41 1.3956 . ?
C42 C43 1.4390 . ?
C41 H41 0.9500 . ?
C41 C39 1.3905 . ?
C39 C40 1.3990 . ?
C40 H40 0.9500 . ?
C43 C44 1.1826 . ?
C44 H44 0.9500 . ?
P4 F3 1.6479 . ?
P4 F4 1.6466 . ?
P4 F5 1.6455 . ?
P4 F6 1.6452 . ?
P4 F7 1.6449 . ?
P4 F2 1.6474 . ?
C124 H124 0.9500 . ?
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
Co01 N14 C94 C93 175.0(5) . . . . ?
Co01 N14 C90 C89 4.6(6) . . . . ?
Co01 N14 C90 C91 -172.0(5) . . . . ?
Co01 N17 C1 C2 -171.8(5) . . . . ?
Co01 N17 C5 C6 -7.1(6) . . . . ?
Co01 N17 C5 C4 174.7(5) . . . . ?
Co01 N15 C10 C9 -178.6(5) . . . . ?
Co01 N15 C6 C5 1.9(7) . . . . ?
Co01 N15 C6 C7 -177.1(5) . . . . ?
Co01 N16 C89 C90 -5.4(7) . . . . ?
Co01 N16 C89 C88 177.0(5) . . . . ?
Co01 N16 C85 C86 -175.2(5) . . . . ?
Co01 N12 C80 C81 -177.7(6) . . . . ?
Co01 N12 C80 C79 -0.5(9) . . . . ?
Co01 N12 C84 C83 178.5(6) . . . . ?
Co01 N13 C76 C75 -172.3(6) . . . . ?
Co01 N13 C79 C80 -9.6(9) . . . . ?
Co01 N13 C79 C78 172.1(9) . . . . ?
Co02 N19 C132 C131 -176.5(5) . . . . ?
Co02 N19 C135 C136 -0.4(7) . . . . ?
Co02 N19 C135 C134 -177.8(6) . . . . ?
Co02 N23 C136 C135 -8.6(7) . . . . ?
Co02 N23 C136 C137 172.7(5) . . . . ?
Co02 N23 C140 C139 -171.1(5) . . . . ?
Co02 N20 C24 C23 1.2(8) . . . . ?
Co02 N20 C24 C25 -176.9(6) . . . . ?
Co02 N20 C28 C27 -178.9(6) . . . . ?
Co02 N21 C38 C37 -172.7(6) . . . . ?
Co02 N21 C34 C33 -7.1(8) . . . . ?
Co02 N21 C34 C35 169.7(7) . . . . ?
Co02 N18 C23 C24 2.5(8) . . . . ?
Co02 N18 C23 C22 -173.1(6) . . . . ?
Co02 N18 C20 C19 177.7(6) . . . . ?
Co02 N22 C33 C34 0.1(8) . . . . ?
Co02 N22 C33 C32 -179.3(6) . . . . ?
Co02 N22 C29 C30 179.9(6) . . . . ?
Co03 N11 C107 C108 0.8(7) . . . . ?
Co03 N11 C107 C106 179.7(6) . . . . ?
Co03 N11 C104 C103 178.8(5) . . . . ?
Co03 N10 C108 C107 -6.3(7) . . . . ?
Co03 N10 C108 C109 172.1(5) . . . . ?
Co03 N10 C112 C111 -171.5(6) . . . . ?
Co03 N9 C117 C116 -178.9(6) . . . . ?
Co03 N9 C117 C118 -3.3(8) . . . . ?
Co03 N9 C113 C114 179.7(6) . . . . ?
Co03 N6 C150 C149 -168.3(6) . . . . ?
Co03 N6 C146 C145 -11.1(8) . . . . ?
Co03 N6 C146 C147 168.6(8) . . . . ?
Co03 N8 C145 C144 -178.7(6) . . . . ?
Co03 N8 C145 C146 -4.3(9) . . . . ?
Co03 N8 C141 C142 -176.4(7) . . . . ?
Co03 N7 C122 C121 -179.1(5) . . . . ?
Co03 N7 C118 C117 -3.0(8) . . . . ?
Co03 N7 C118 C119 -175.9(6) . . . . ?
Co N01P C66 C65 -177.9(6) . . . . ?
Co N01P C62 C61 0.4(11) . . . . ?
Co N01P C62 C63 -179.0(9) . . . . ?
Co N5 C160 C159 -179.3(7) . . . . ?
Co N5 C163 C164 -1.9(11) . . . . ?
Co N5 C163 C162 -176.0(9) . . . . ?
Co N2 C48 C47 177.1(7) . . . . ?
Co N2 C51 C52 1.5(11) . . . . ?
Co N2 C51 C50 -176.7(11) . . . . ?
Co N4 C168 C167 176.1(10) . . . . ?
Co N4 C164 C163 1.4(12) . . . . ?
Co N4 C164 C165 179.1(9) . . . . ?
Co N3 C61 C62 0.7(12) . . . . ?
Co N3 C61 C60 179.1(10) . . . . ?
Co N3 C57 C58 176.2(9) . . . . ?
Co N1 C56 C55 178.9(6) . . . . ?
Co N1 C52 C53 -179.0(5) . . . . ?
Co N1 C52 C51 5.0(7) . . . . ?
N14 C94 C93 C95 179.0(6) . . . . ?
N14 C94 C93 C92 -2.6(10) . . . . ?
N14 C90 C89 N16 0.6(8) . . . . ?
N14 C90 C89 C88 178.0(6) . . . . ?
N14 C90 C91 C92 -3.9(10) . . . . ?
N17 C1 C2 C3 -2.3(11) . . . . ?
N17 C5 C6 N15 3.4(8) . . . . ?
N17 C5 C6 C7 -177.6(6) . . . . ?
N17 C5 C4 C3 -1.8(10) . . . . ?
N15 C10 C9 C11 -179.9(6) . . . . ?
N15 C10 C9 C8 -7.8(10) . . . . ?
N15 C6 C7 C8 -1.1(10) . . . . ?
N16 C89 C88 C87 0.9(10) . . . . ?
N16 C85 C86 C87 -3.8(11) . . . . ?
N11 C107 C108 N10 3.6(8) . . . . ?
N11 C107 C108 C109 -174.6(6) . . . . ?
N11 C107 C106 C105 -1.3(12) . . . . ?
N11 C104 C103 C98 -178.1(6) . . . . ?
N11 C104 C103 C105 4.9(11) . . . . ?
N19 C132 C131 C126 -177.6(7) . . . . ?
N19 C132 C131 C133 -3.4(11) . . . . ?
N19 C135 C134 C133 -6.6(12) . . . . ?
N23 C136 C135 N19 6.0(8) . . . . ?
N23 C136 C135 C134 -176.7(7) . . . . ?
N23 C136 C137 C138 -2.0(11) . . . . ?
N23 C140 C139 C138 0.8(11) . . . . ?
N12 C80 C81 C82 -1.8(13) . . . . ?
N12 C80 C79 N13 6.8(11) . . . . ?
N12 C80 C79 C78 -175.1(10) . . . . ?
N12 C84 C83 C82 0.5(12) . . . . ?
N13 C76 C75 C77 -0.9(14) . . . . ?
N13 C76 C75 C70 177.6(8) . . . . ?
N13 C79 C78 C77 3.6(19) . . . . ?
N20 C24 C25 C26 -3.3(12) . . . . ?
N20 C28 C27 C26 -5.5(13) . . . . ?
N21 C38 C37 C36 2.2(13) . . . . ?
N21 C38 C37 C39 -175.5(8) . . . . ?
N21 C34 C33 N22 4.6(9) . . . . ?
N21 C34 C33 C32 -176.0(8) . . . . ?
N21 C34 C35 C36 5.6(15) . . . . ?
N18 C23 C24 N20 -2.4(9) . . . . ?
N18 C23 C24 C25 175.6(7) . . . . ?
N18 C23 C22 C21 -6.5(12) . . . . ?
N18 C20 C19 C21 -3.2(11) . . . . ?
N18 C20 C19 C16 178.2(7) . . . . ?
N10 C108 C109 C110 1.1(10) . . . . ?
N22 C33 C32 C31 -1.0(13) . . . . ?
N22 C29 C30 C31 -0.7(13) . . . . ?
N9 C117 C116 C115 -0.5(13) . . . . ?
N9 C117 C118 N7 4.1(9) . . . . ?
N9 C117 C118 C119 176.8(7) . . . . ?
N9 C113 C114 C115 -0.8(13) . . . . ?
N6 C150 C149 C148 3.6(13) . . . . ?
N6 C150 C149 C151 -174.2(8) . . . . ?
N6 C146 C147 C148 -1.3(16) . . . . ?
N8 C145 C144 C143 -4.6(14) . . . . ?
N8 C145 C146 N6 10.1(10) . . . . ?
N8 C145 C146 C147 -169.7(9) . . . . ?
N8 C141 C142 C143 -4.4(14) . . . . ?
N7 C118 C119 C120 -2.5(12) . . . . ?
C94 N14 C90 C89 -178.1(5) . . . . ?
C94 N14 C90 C91 5.3(9) . . . . ?
C94 C93 C95 C100 -61.0(11) . . . . ?
C94 C93 C95 C96 130.8(14) . . . . ?
C94 C93 C92 C91 3.9(10) . . . . ?
C132 N19 C135 C136 -177.7(5) . . . . ?
C132 N19 C135 C134 4.9(10) . . . . ?
C132 C131 C126 C127 -157.9(8) . . . . ?
C132 C131 C126 C125 22.2(14) . . . . ?
C132 C131 C133 C134 1.5(14) . . . . ?
C90 N14 C94 C93 -1.9(9) . . . . ?
C90 C89 C88 C87 -176.3(6) . . . . ?
C90 C91 C92 C93 -0.8(11) . . . . ?
C23 N18 C20 C19 -0.6(10) . . . . ?
C23 C24 C25 C26 178.8(8) . . . . ?
C23 C22 C21 C19 2.6(12) . . . . ?
C1 N17 C5 C6 177.9(5) . . . . ?
C1 N17 C5 C4 -0.3(9) . . . . ?
C1 C2 C3 C4 0.1(12) . . . . ?
C89 N16 C85 C86 3.0(10) . . . . ?
C89 C90 C91 C92 179.9(6) . . . . ?
C10 N15 C6 C5 179.6(5) . . . . ?
C10 N15 C6 C7 0.5(9) . . . . ?
C10 C9 C11 C18 21.3(13) . . . . ?
C10 C9 C11 C12 -160.9(8) . . . . ?
C10 C9 C8 C7 7.0(12) . . . . ?
C93 C95 C100 C99 -176.8(9) . . . . ?
C93 C95 C100 C101 -0.5(16) . . . . ?
C93 C95 C96 C97 -169.9(15) . . . . ?
C136 N23 C140 C139 0.5(10) . . . . ?
C136 C135 C134 C133 176.2(8) . . . . ?
C136 C137 C138 C139 3.3(12) . . . . ?
C24 N20 C28 C27 3.3(12) . . . . ?
C24 C23 C22 C21 178.6(7) . . . . ?
C24 C25 C26 C27 1.0(13) . . . . ?
C107 N11 C104 C103 -2.6(9) . . . . ?
C107 C108 C109 C110 179.2(7) . . . . ?
C107 C106 C105 C103 3.8(13) . . . . ?
C104 N11 C107 C108 -178.0(6) . . . . ?
C104 N11 C107 C106 0.8(10) . . . . ?
C104 C103 C98 C97 31.8(12) . . . . ?
C104 C103 C98 C99 -149.3(8) . . . . ?
C104 C103 C105 C106 -5.4(12) . . . . ?
C85 N16 C89 C90 176.0(6) . . . . ?
C85 N16 C89 C88 -1.5(9) . . . . ?
N01P Co N3 C61 -0.4(8) . . . . ?
N01P Co N3 C57 174.2(8) . . . . ?
N01P C66 C65 C64 -1.6(14) . . . . ?
N01P C66 C65 C67 -177.9(9) . . . . ?
N01P C62 C61 N3 -0.7(13) . . . . ?
N01P C62 C61 C60 -179.0(12) . . . . ?
N01P C62 C63 C64 -3.4(19) . . . . ?
C95 C93 C92 C91 -177.8(7) . . . . ?
C95 C100 C99 C98 -4.1(16) . . . . ?
C95 C100 C101 C102 -58(6) . . . . ?
C95 C96 C97 C98 -21(3) . . . . ?
N5 C160 C159 C161 2.4(16) . . . . ?
N5 C160 C159 C154 -179.2(9) . . . . ?
N5 C163 C164 N4 0.4(14) . . . . ?
N5 C163 C164 C165 -177.2(11) . . . . ?
N5 C163 C162 C161 -10.5(18) . . . . ?
C38 N21 C34 C33 -179.7(6) . . . . ?
C38 N21 C34 C35 -2.8(11) . . . . ?
C38 C37 C36 C35 1.0(18) . . . . ?
C38 C37 C39 C41 177.8(6) . . . . ?
C38 C37 C39 C40 -20.7(13) . . . . ?
C5 N17 C1 C2 2.4(9) . . . . ?
C5 C6 C7 C8 180.0(7) . . . . ?
C5 C4 C3 C2 1.8(11) . . . . ?
C86 C87 C88 C89 -1.8(10) . . . . ?
C88 C87 C86 C85 3.1(10) . . . . ?
C9 C11 C18 C17 -178.3(9) . . . . ?
C9 C11 C12 C13 175.8(8) . . . . ?
C9 C8 C7 C6 -2.9(12) . . . . ?
N2 Co N3 C61 -94.2(8) . . . . ?
N2 Co N3 C57 80.4(8) . . . . ?
N2 C48 C47 C49 1.5(15) . . . . ?
N2 C48 C47 C45 173.9(8) . . . . ?
N2 C51 C50 C49 -1(2) . . . . ?
C140 N23 C136 C135 178.9(5) . . . . ?
C140 N23 C136 C137 0.2(10) . . . . ?
C140 C139 C138 C137 -2.8(13) . . . . ?
C108 N10 C112 C111 -0.5(11) . . . . ?
C108 C107 C106 C105 177.4(7) . . . . ?
C108 C109 C110 C111 -1.9(12) . . . . ?
C135 N19 C132 C131 0.3(10) . . . . ?
C135 C136 C137 C138 179.4(7) . . . . ?
C135 C134 C133 C131 3.2(15) . . . . ?
C150 N6 C146 C145 -179.6(6) . . . . ?
C150 N6 C146 C147 0.2(12) . . . . ?
C150 C149 C148 C147 -4.6(16) . . . . ?
C150 C149 C151 C156 154.3(8) . . . . ?
C150 C149 C151 C152 -37.4(9) . . . . ?
C20 N18 C23 C24 -178.9(6) . . . . ?
C20 N18 C23 C22 5.5(10) . . . . ?
C117 N9 C113 C114 -1.5(11) . . . . ?
C117 C116 C115 C114 -1.8(13) . . . . ?
C117 C118 C119 C120 -174.8(8) . . . . ?
C91 C90 C89 N16 177.0(6) . . . . ?
C91 C90 C89 C88 -5.6(10) . . . . ?
C103 C98 C97 C96 -174.9(12) . . . . ?
C103 C98 C99 C100 -174.4(9) . . . . ?
C80 N12 C84 C83 -2.7(10) . . . . ?
C80 C79 C78 C77 -174.4(13) . . . . ?
C76 N13 C79 C80 178.0(7) . . . . ?
C76 N13 C79 C78 -0.2(13) . . . . ?
C76 C75 C77 C78 4(2) . . . . ?
C76 C75 C70 C69 -31.8(11) . . . . ?
C76 C75 C70 C71 153.1(8) . . . . ?
C121 C123 C128 C127 173.7(9) . . . . ?
C121 C123 C128 C129 4.6(15) . . . . ?
C121 C123 C124 C125 -174.4(12) . . . . ?
C98 C103 C105 C106 177.6(8) . . . . ?
C131 C126 C127 C128 178.8(9) . . . . ?
C131 C126 C125 C124 -179.9(11) . . . . ?
C11 C9 C8 C7 179.1(7) . . . . ?
C11 C18 C17 C16 -4.0(17) . . . . ?
C92 C93 C95 C100 120.8(9) . . . . ?
C92 C93 C95 C96 -47.4(16) . . . . ?
C6 N15 C10 C9 4.1(9) . . . . ?
C6 C5 C4 C3 -179.7(6) . . . . ?
C22 C23 C24 N20 172.9(7) . . . . ?
C22 C23 C24 C25 -9.2(13) . . . . ?
C22 C21 C19 C20 2.1(12) . . . . ?
C22 C21 C19 C16 -179.3(8) . . . . ?
N4 Co N3 C61 86.2(8) . . . . ?
N4 Co N3 C57 -99.2(8) . . . . ?
N4 C168 C167 C166 8(2) . . . . ?
N4 C164 C165 C166 1(2) . . . . ?
C137 C136 C135 N19 -175.4(6) . . . . ?
C137 C136 C135 C134 2.0(11) . . . . ?
C4 C5 C6 N15 -178.5(6) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C84 N12 C80 C81 3.3(11) . . . . ?
C84 N12 C80 C79 -179.5(7) . . . . ?
C28 N20 C24 C23 179.2(7) . . . . ?
C28 N20 C24 C25 1.2(11) . . . . ?
C25 C26 C27 C28 3.2(13) . . . . ?
C16 C13 C12 C11 8.6(14) . . . . ?
N3 C57 C58 C59 10(2) . . . . ?
C123 C121 C122 N7 178.1(7) . . . . ?
C123 C121 C120 C119 -176.4(9) . . . . ?
C123 C128 C127 C126 5.6(16) . . . . ?
C116 C117 C118 N7 179.4(7) . . . . ?
C116 C117 C118 C119 -7.9(13) . . . . ?
C116 C115 C114 C113 2.4(13) . . . . ?
C122 N7 C118 C117 177.5(6) . . . . ?
C122 N7 C118 C119 4.6(10) . . . . ?
C122 C121 C123 C128 -68.1(12) . . . . ?
C122 C121 C123 C124 114.8(11) . . . . ?
C122 C121 C120 C119 8.8(13) . . . . ?
C19 C16 C17 C18 -178.3(9) . . . . ?
C19 C16 C13 C14 4.6(14) . . . . ?
C19 C16 C13 C12 175.9(8) . . . . ?
C37 C39 C40 C46 -161.1(11) . . . . ?
C83 C82 C81 C80 -0.3(13) . . . . ?
C34 N21 C38 C37 -1.3(10) . . . . ?
C34 C33 C32 C31 179.7(8) . . . . ?
C34 C35 C36 C37 -4.8(19) . . . . ?
C8 C9 C11 C18 -150.4(10) . . . . ?
C8 C9 C11 C12 27.4(11) . . . . ?
N1 Co N3 C61 -178.2(8) . . . . ?
N1 Co N3 C57 -3.6(8) . . . . ?
N1 C56 C55 C54 0.0 . . . . ?
N1 C52 C51 N2 -4.2(11) . . . . ?
N1 C52 C51 C50 173.9(12) . . . . ?
C56 N1 C52 C53 0.0 . . . . ?
C56 N1 C52 C51 -176.1(8) . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 N1 0.0 . . . . ?
C54 C53 C52 C51 175.7(8) . . . . ?
C53 C52 C51 N2 179.9(6) . . . . ?
C53 C52 C51 C50 -2.0(16) . . . . ?
C52 N1 C56 C55 0.0 . . . . ?
C52 C51 C50 C49 -179.1(12) . . . . ?
C81 C80 C79 N13 -176.1(8) . . . . ?
C81 C80 C79 C78 2.0(15) . . . . ?
C81 C82 C83 C84 1.0(12) . . . . ?
C106 C107 C108 N10 -175.2(7) . . . . ?
C106 C107 C108 C109 6.5(11) . . . . ?
C75 C77 C78 C79 -6(2) . . . . ?
C75 C70 C71 C72 175.6(10) . . . . ?
C75 C70 C71 C73 -7.5(10) . . . . ?
C112 N10 C108 C107 -178.2(6) . . . . ?
C112 N10 C108 C109 0.2(10) . . . . ?
C112 C111 C110 C109 1.6(12) . . . . ?
C33 N22 C29 C30 1.2(11) . . . . ?
C33 C34 C35 C36 -177.9(9) . . . . ?
C33 C32 C31 C30 1.6(15) . . . . ?
C118 N7 C122 C121 0.3(10) . . . . ?
C118 C117 C116 C115 -175.5(8) . . . . ?
C118 C119 C120 C121 -4.2(13) . . . . ?
C145 N8 C141 C142 0.5(13) . . . . ?
C145 C144 C143 C142 0.6(15) . . . . ?
C145 C146 C147 C148 178.4(10) . . . . ?
C48 N2 C51 C52 -175.6(8) . . . . ?
C48 N2 C51 C50 6.1(17) . . . . ?
C48 C47 C49 C50 3.6(19) . . . . ?
C48 C47 C45 C46 142.7(8) . . . . ?
C48 C47 C45 C42 -27.6(14) . . . . ?
C29 N22 C33 C34 179.0(6) . . . . ?
C29 N22 C33 C32 -0.4(10) . . . . ?
C29 C30 C31 C32 -0.8(15) . . . . ?
C113 N9 C117 C116 2.1(11) . . . . ?
C113 N9 C117 C118 177.7(7) . . . . ?
C110 C111 C112 N10 -0.3(12) . . . . ?
C66 N01P C62 C61 -176.2(8) . . . . ?
C66 N01P C62 C63 4.4(15) . . . . ?
C66 C65 C64 C63 2.4(18) . . . . ?
C66 C65 C67 C72 -20.9(12) . . . . ?
C66 C65 C67 C68 161.6(8) . . . . ?
C149 C151 C152 C153 -167.0(10) . . . . ?
C79 N13 C76 C75 -1.1(11) . . . . ?
C79 C80 C81 C82 -178.8(8) . . . . ?
C126 C131 C133 C134 175.3(9) . . . . ?
C126 C125 C124 C123 -4(2) . . . . ?
C144 C145 C146 N6 -176.0(8) . . . . ?
C144 C145 C146 C147 4.3(15) . . . . ?
C144 C143 C142 C141 3.8(14) . . . . ?
C146 N6 C150 C149 -1.4(11) . . . . ?
C146 C145 C144 C143 -178.4(9) . . . . ?
C146 C147 C148 C149 3.7(19) . . . . ?
C65 C64 C63 C62 0(2) . . . . ?
C65 C67 C68 C69 177.2(11) . . . . ?
C18 C11 C12 C13 -6.3(15) . . . . ?
C105 C103 C98 C97 -151.3(10) . . . . ?
C105 C103 C98 C99 27.6(12) . . . . ?
C120 C121 C123 C128 117.2(10) . . . . ?
C120 C121 C123 C124 -59.9(15) . . . . ?
C120 C121 C122 N7 -7.0(11) . . . . ?
C160 N5 C163 C164 -178.8(8) . . . . ?
C160 N5 C163 C162 7.2(14) . . . . ?
C160 C159 C161 C162 -6(2) . . . . ?
C160 C159 C154 C155 -21.4(12) . . . . ?
C160 C159 C154 C153 158.9(8) . . . . ?
C141 N8 C145 C144 3.9(11) . . . . ?
C141 N8 C145 C146 178.4(7) . . . . ?
C47 C49 C50 C51 -4(2) . . . . ?
C47 C45 C42 C41 170.6(11) . . . . ?
C47 C45 C42 C43 -12.6(11) . . . . ?
C133 C131 C126 C127 28.6(14) . . . . ?
C133 C131 C126 C125 -151.3(12) . . . . ?
C159 C161 C162 C163 10(2) . . . . ?
C159 C154 C155 C156 -179.1(11) . . . . ?
C159 C154 C153 C152 178.9(12) . . . . ?
C163 N5 C160 C159 -3.1(13) . . . . ?
C163 C164 C165 C166 178.9(13) . . . . ?
C128 C123 C124 C125 8.4(19) . . . . ?
C35 C34 C33 N22 -172.1(8) . . . . ?
C35 C34 C33 C32 7.3(14) . . . . ?
C51 N2 C48 C47 -6.2(13) . . . . ?
C17 C16 C19 C20 120.1(10) . . . . ?
C17 C16 C19 C21 -58.5(12) . . . . ?
C17 C16 C13 C14 -179.9(10) . . . . ?
C17 C16 C13 C12 -8.6(14) . . . . ?
C62 N01P C66 C65 -1.7(12) . . . . ?
C100 C95 C96 C97 21(3) . . . . ?
C36 C37 C39 C41 0.3(14) . . . . ?
C36 C37 C39 C40 161.8(10) . . . . ?
C168 N4 C164 C163 -179.6(10) . . . . ?
C168 N4 C164 C165 -2.0(16) . . . . ?
C168 C167 C166 C165 -8(2) . . . . ?
C13 C16 C19 C20 -64.4(11) . . . . ?
C13 C16 C19 C21 117.0(9) . . . . ?
C13 C16 C17 C18 6.2(16) . . . . ?
C148 C149 C151 C156 -23.3(15) . . . . ?
C148 C149 C151 C152 145.0(9) . . . . ?
C96 C95 C100 C99 -7.5(18) . . . . ?
C96 C95 C100 C101 168.8(15) . . . . ?
C14 C13 C12 C11 -179.7(9) . . . . ?
C167 C166 C165 C164 4(2) . . . . ?
C60 C59 C58 C57 -5(3) . . . . ?
C97 C98 C99 C100 4.6(15) . . . . ?
C61 N3 C57 C58 -9.2(15) . . . . ?
C61 C62 C63 C64 177.2(12) . . . . ?
C61 C60 C59 C58 -2(2) . . . . ?
C57 N3 C61 C62 -174.3(9) . . . . ?
C57 N3 C61 C60 4.0(17) . . . . ?
C64 C65 C67 C72 162.9(9) . . . . ?
C64 C65 C67 C68 -14.5(15) . . . . ?
C164 N4 C168 C167 -2.7(17) . . . . ?
C164 C163 C162 C161 176.3(13) . . . . ?
C127 C126 C125 C124 0.2(18) . . . . ?
C129 C128 C127 C126 174.5(11) . . . . ?
C77 C75 C70 C69 146.5(11) . . . . ?
C77 C75 C70 C71 -28.5(16) . . . . ?
C49 C47 C45 C46 -45.6(13) . . . . ?
C49 C47 C45 C42 144.1(11) . . . . ?
C12 C11 C18 C17 3.9(16) . . . . ?
C59 C60 C61 N3 2(2) . . . . ?
C59 C60 C61 C62 -180.0(13) . . . . ?
C99 C98 C97 C96 6.2(17) . . . . ?
C99 C100 C101 C102 118(6) . . . . ?
C125 C126 C127 C128 -1.2(16) . . . . ?
C63 C62 C61 N3 178.7(11) . . . . ?
C63 C62 C61 C60 0(2) . . . . ?
C161 C159 C154 C155 156.9(10) . . . . ?
C161 C159 C154 C153 -22.8(16) . . . . ?
C162 C163 C164 N4 174.1(11) . . . . ?
C162 C163 C164 C165 -3(2) . . . . ?
C101 C100 C99 C98 179.4(11) . . . . ?
C154 C159 C161 C162 175.5(13) . . . . ?
C154 C155 C156 C151 0.6 . . . . ?
C154 C155 C156 C157 177.3 . . . . ?
C155 C154 C153 C152 -0.7 . . . . ?
C155 C156 C151 C149 165.7(11) . . . . ?
C155 C156 C151 C152 -1.7 . . . . ?
C156 C151 C152 C153 1.5 . . . . ?
C151 C149 C148 C147 173.1(11) . . . . ?
C151 C152 C153 C154 -0.3 . . . . ?
C153 C154 C155 C156 0.6 . . . . ?
C157 C156 C151 C149 -11.1(11) . . . . ?
C157 C156 C151 C152 -178.5 . . . . ?
C69 C70 C71 C72 0.5 . . . . ?
C69 C70 C71 C73 177.3 . . . . ?
C70 C75 C77 C78 -174.2(13) . . . . ?
C70 C69 C68 C67 -0.8 . . . . ?
C70 C71 C72 C67 -1.6 . . . . ?
C71 C72 C67 C65 -176.1(11) . . . . ?
C71 C72 C67 C68 1.5 . . . . ?
C72 C67 C68 C69 -0.3 . . . . ?
C67 C65 C64 C63 178.7(12) . . . . ?
C68 C69 C70 C75 -174.6(10) . . . . ?
C68 C69 C70 C71 0.7 . . . . ?
C73 C71 C72 C67 -178.5 . . . . ?
C46 C45 C42 C41 0.5 . . . . ?
C46 C45 C42 C43 177.3 . . . . ?
C45 C47 C49 C50 -168.4(12) . . . . ?
C45 C46 C40 C39 -1.0 . . . . ?
C45 C42 C41 C39 -1.6 . . . . ?
C42 C41 C39 C37 164.3(10) . . . . ?
C42 C41 C39 C40 1.3 . . . . ?
C41 C39 C40 C46 0.0 . . . . ?
C39 C37 C36 C35 178.5(11) . . . . ?
C40 C46 C45 C47 -170.5(10) . . . . ?
C40 C46 C45 C42 0.8 . . . . ?
C43 C42 C41 C39 -178.5 . . . . ?
C124 C123 C128 C127 -9.0(15) . . . . ?
C124 C123 C128 C129 -178.0(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.244 -0.573 -0.525 6659.5 1627.4 '10 PF6C6H9N3'
