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#$Date: 2024-05-05 05:33:25 +0300 (Sun, 05 May 2024) $
#$Revision: 291603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715609.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_7715609
loop_
_publ_author_name
'Barrios, Leoní A'
'Capó, Nuria'
'Boulehjour, Hanae'
'Reta, Daniel'
'Tejedor, Inés'
'Roubeau, Olivier'
'Aromí, Guillem'
_publ_section_title
;
 Modulated spin dynamics of [Co₂] coordination helicates
 via differential strand composition.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7611
_journal_page_last               7618
_journal_paper_doi               10.1039/d4dt00629a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C82 H64 Co2 N18, 2(F6 P), F6 Si, 0.415(C7 H8), 3.756(C H4 O)'
_chemical_formula_sum            'C88.67 H82.33 Co2 F18 N18 O3.75 P2 Si'
_chemical_formula_weight         2009.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.705(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5655(10)
_cell_length_b                   26.8138(10)
_cell_length_c                   17.7992(7)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      2.53
_cell_volume                     8745.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            144366
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       rod
_exptl_crystal_F_000             4121
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.506(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1269
_refine_ls_number_reflns         21947
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0450
_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)+(0.0878P)²+6.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                20567
_reflns_number_total             21947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00629a2.cif
_cod_data_source_block           nc16b
_cod_depositor_comments
'Adding full bibliography for 7715609--7715610.cif.'
_cod_original_cell_volume        8745.3(7)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7715609
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.24007(2) 0.57736(2) 0.64856(3) 0.02208(11) Uani 1 1 d . . . . .
Co2 Co 0.64607(2) 0.57452(2) 0.56355(3) 0.02176(11) Uani 1 1 d . . . . .
N1 N 0.16288(18) 0.51738(12) 0.5733(2) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.21697(17) 0.58122(11) 0.5141(2) 0.0218(6) Uani 1 1 d . . . . .
N3 N 0.23088(17) 0.61231(11) 0.4670(2) 0.0228(6) Uani 1 1 d . . . . .
H3A H 0.267462 0.633570 0.493258 0.027 Uiso 1 1 calc R U . . .
N4 N 0.51840(17) 0.65694(11) 0.4625(2) 0.0224(6) Uani 1 1 d . . . . .
H4B H 0.482901 0.639047 0.455756 0.027 Uiso 1 1 calc R U . . .
N5 N 0.58767(17) 0.64071(12) 0.5052(2) 0.0242(6) Uani 1 1 d . . . . .
N6 N 0.72510(19) 0.62369(13) 0.5724(2) 0.0275(6) Uani 1 1 d . . . . .
N7 N 0.15143(18) 0.62639(13) 0.6161(2) 0.0268(6) Uani 1 1 d . . . . .
N8 N 0.28960(17) 0.64833(12) 0.6844(2) 0.0231(6) Uani 1 1 d . . . . .
N9 N 0.35545(17) 0.66939(12) 0.7221(2) 0.0240(6) Uani 1 1 d . . . . .
H9A H 0.394202 0.652823 0.735603 0.029 Uiso 1 1 calc R U . . .
N10 N 0.65022(17) 0.63584(11) 0.7229(2) 0.0226(6) Uani 1 1 d . . . . .
H10B H 0.611017 0.654334 0.687577 0.027 Uiso 1 1 calc R U . . .
N11 N 0.66804(17) 0.59678(11) 0.6920(2) 0.0224(6) Uani 1 1 d . . . . .
N12 N 0.73182(18) 0.52394(13) 0.6629(2) 0.0265(6) Uani 1 1 d . . . . .
N13 N 0.25763(18) 0.55241(12) 0.7752(2) 0.0247(6) Uani 1 1 d . . . . .
N14 N 0.33453(18) 0.53223(12) 0.7117(2) 0.0242(6) Uani 1 1 d . . . . .
N15 N 0.37288(18) 0.51190(12) 0.6841(2) 0.0254(6) Uani 1 1 d . . . . .
H15A H 0.375152 0.524588 0.640252 0.030 Uiso 1 1 calc R U . . .
N16 N 0.53989(18) 0.50652(12) 0.5793(2) 0.0260(6) Uani 1 1 d . . . . .
H16B H 0.533743 0.526053 0.613938 0.031 Uiso 1 1 calc R U . . .
N17 N 0.56346(17) 0.52263(12) 0.5300(2) 0.0239(6) Uani 1 1 d . . . . .
N18 N 0.62944(17) 0.53391(12) 0.4499(2) 0.0239(6) Uani 1 1 d . . . . .
C1 C 0.1383(2) 0.48370(15) 0.6057(3) 0.0322(8) Uani 1 1 d . . . . .
H1A H 0.161636 0.481769 0.670496 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0803(3) 0.45177(16) 0.5479(4) 0.0367(9) Uani 1 1 d . . . . .
H2A H 0.064893 0.428677 0.573769 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0452(2) 0.45337(15) 0.4540(3) 0.0335(9) Uani 1 1 d . . . . .
C4 C 0.0709(2) 0.48743(15) 0.4192(3) 0.0308(8) Uani 1 1 d . . . . .
H4A H 0.048872 0.489275 0.354680 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1292(2) 0.51849(13) 0.4809(3) 0.0252(7) Uani 1 1 d . . . . .
C6 C 0.15736(19) 0.55555(13) 0.4495(2) 0.0231(7) Uani 1 1 d . . . . .
C7 C 0.1333(2) 0.57055(13) 0.3605(3) 0.0252(7) Uani 1 1 d . . . . .
H7A H 0.092408 0.558256 0.303105 0.030 Uiso 1 1 calc R U . . .
C8 C 0.18178(19) 0.60705(13) 0.3742(2) 0.0235(7) Uani 1 1 d . . . . .
C9 C 0.1820(2) 0.63910(14) 0.3070(2) 0.0259(7) Uani 1 1 d . . . . .
C10 C 0.1178(2) 0.64519(16) 0.2191(3) 0.0304(8) Uani 1 1 d . . . . .
H10A H 0.075377 0.626977 0.201484 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1156(2) 0.67780(19) 0.1572(3) 0.0375(9) Uani 1 1 d . . . . .
H11A H 0.071653 0.681631 0.096886 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1769(2) 0.70485(16) 0.1825(3) 0.0328(8) Uani 1 1 d . . . . .
H12A H 0.174681 0.727552 0.139896 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2418(2) 0.69888(14) 0.2700(3) 0.0271(7) Uani 1 1 d . . . . .
C14 C 0.2442(2) 0.66544(13) 0.3316(3) 0.0242(7) Uani 1 1 d . . . . .
H14A H 0.288605 0.660527 0.390904 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3083(2) 0.72715(14) 0.2995(2) 0.0257(7) Uani 1 1 d . . . . .
C16 C 0.3060(2) 0.77862(14) 0.2846(3) 0.0292(8) Uani 1 1 d . . . . .
H16A H 0.260362 0.795415 0.250337 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3696(2) 0.80525(15) 0.3192(3) 0.0330(8) Uani 1 1 d . . . . .
H17A H 0.367157 0.840260 0.309599 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4367(2) 0.78166(14) 0.3677(3) 0.0304(8) Uani 1 1 d . . . . .
H18A H 0.480043 0.800255 0.391358 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4400(2) 0.72968(13) 0.3816(3) 0.0250(7) Uani 1 1 d . . . . .
C20 C 0.3755(2) 0.70339(13) 0.3473(3) 0.0249(7) Uani 1 1 d . . . . .
H20A H 0.377764 0.668396 0.357049 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5105(2) 0.70418(13) 0.4313(3) 0.0244(7) Uani 1 1 d . . . . .
C22 C 0.5776(2) 0.71907(15) 0.4541(3) 0.0278(7) Uani 1 1 d . . . . .
H22A H 0.589869 0.750363 0.441543 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6237(2) 0.67830(14) 0.4997(2) 0.0240(7) Uani 1 1 d . . . . .
C24 C 0.7018(2) 0.67085(15) 0.5434(3) 0.0271(7) Uani 1 1 d . . . . .
C25 C 0.7483(2) 0.70916(17) 0.5568(3) 0.0340(8) Uani 1 1 d . . . . .
H25A H 0.730074 0.742032 0.536607 0.041 Uiso 1 1 calc R U . . .
C26 C 0.8217(3) 0.6988(2) 0.6001(3) 0.0402(10) Uani 1 1 d . . . . .
C27 C 0.8447(3) 0.6503(2) 0.6250(3) 0.0401(10) Uani 1 1 d . . . . .
H27A H 0.894164 0.641739 0.651906 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7954(2) 0.61372(17) 0.6106(3) 0.0335(8) Uani 1 1 d . . . . .
H28A H 0.812202 0.580399 0.628458 0.040 Uiso 1 1 calc R U . . .
C29 C -0.0180(3) 0.42005(19) 0.3897(4) 0.0470(12) Uani 1 1 d . . . . .
H29A H -0.057417 0.439781 0.338159 0.071 Uiso 1 1 calc R U . . .
H29B H -0.035384 0.404277 0.423080 0.071 Uiso 1 1 calc R U . . .
H29C H -0.002451 0.394245 0.365556 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8744(3) 0.7409(3) 0.6217(4) 0.0561(15) Uani 1 1 d . . . . .
H30A H 0.869404 0.767170 0.655827 0.084 Uiso 1 1 calc R U . . .
H30B H 0.863480 0.754572 0.563771 0.084 Uiso 1 1 calc R U . . .
H30C H 0.924521 0.728047 0.659316 0.084 Uiso 1 1 calc R U . . .
C31 C 0.0809(2) 0.61419(18) 0.5767(3) 0.0358(9) Uani 1 1 d . . . . .
H31A H 0.067356 0.579995 0.567072 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0278(2) 0.65005(19) 0.5498(3) 0.0371(9) Uani 1 1 d . . . . .
H32A H -0.021181 0.640112 0.522722 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0455(2) 0.70013(18) 0.5622(3) 0.0348(9) Uani 1 1 d . . . . .
C34 C 0.1185(2) 0.71262(16) 0.6055(3) 0.0320(8) Uani 1 1 d . . . . .
H34A H 0.133360 0.746558 0.616819 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1694(2) 0.67485(14) 0.6322(3) 0.0255(7) Uani 1 1 d . . . . .
C36 C 0.2462(2) 0.68600(14) 0.6755(2) 0.0238(7) Uani 1 1 d . . . . .
C37 C 0.2852(2) 0.73020(14) 0.7086(3) 0.0259(7) Uani 1 1 d . . . . .
H37A H 0.267470 0.761800 0.711388 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3554(2) 0.71878(13) 0.7369(3) 0.0248(7) Uani 1 1 d . . . . .
C39 C 0.4184(2) 0.75119(14) 0.7730(3) 0.0276(7) Uani 1 1 d . . . . .
C40 C 0.4088(3) 0.80297(15) 0.7697(4) 0.0378(10) Uani 1 1 d . . . . .
H40A H 0.361701 0.816523 0.743870 0.045 Uiso 1 1 calc R U . . .
C41 C 0.4683(3) 0.83437(17) 0.8042(4) 0.0445(11) Uani 1 1 d . . . . .
H41A H 0.461816 0.869462 0.802480 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5362(3) 0.81517(16) 0.8409(4) 0.0386(10) Uani 1 1 d . . . . .
H42A H 0.576560 0.837098 0.864798 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5470(2) 0.76364(15) 0.8435(3) 0.0293(8) Uani 1 1 d . . . . .
C44 C 0.4876(2) 0.73219(14) 0.8099(3) 0.0276(7) Uani 1 1 d . . . . .
H44A H 0.494432 0.697111 0.812262 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6198(2) 0.74361(15) 0.8778(3) 0.0289(8) Uani 1 1 d . . . . .
C46 C 0.6837(2) 0.76387(17) 0.9552(3) 0.0339(9) Uani 1 1 d . . . . .
H46A H 0.680780 0.791039 0.987116 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7514(2) 0.74474(17) 0.9858(3) 0.0341(9) Uani 1 1 d . . . . .
H47A H 0.794413 0.759187 1.037952 0.041 Uiso 1 1 calc R U . . .
C48 C 0.7566(2) 0.70488(16) 0.9411(3) 0.0308(8) Uani 1 1 d . . . . .
H48A H 0.803060 0.691606 0.962835 0.037 Uiso 1 1 calc R U . . .
C49 C 0.6934(2) 0.68410(14) 0.8638(3) 0.0268(7) Uani 1 1 d . . . . .
C50 C 0.6251(2) 0.70342(14) 0.8326(3) 0.0268(7) Uani 1 1 d . . . . .
H50A H 0.582162 0.689070 0.780184 0.032 Uiso 1 1 calc R U . . .
C51 C 0.6999(2) 0.64310(15) 0.8145(3) 0.0261(7) Uani 1 1 d . . . . .
C52 C 0.7532(2) 0.60728(15) 0.8446(3) 0.0274(7) Uani 1 1 d . . . . .
H52A H 0.795927 0.602616 0.905575 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7307(2) 0.57942(13) 0.7660(3) 0.0236(7) Uani 1 1 d . . . . .
C54 C 0.7621(2) 0.53526(15) 0.7521(3) 0.0266(7) Uani 1 1 d . . . . .
C55 C 0.8180(2) 0.50822(17) 0.8245(3) 0.0344(9) Uani 1 1 d . . . . .
H55A H 0.837967 0.517559 0.886492 0.041 Uiso 1 1 calc R U . . .
C56 C 0.8453(3) 0.46671(18) 0.8062(3) 0.0400(10) Uani 1 1 d . . . . .
C57 C 0.8143(3) 0.45562(18) 0.7152(3) 0.0402(10) Uani 1 1 d . . . . .
H57A H 0.831597 0.427853 0.699978 0.048 Uiso 1 1 calc R U . . .
C58 C 0.7581(2) 0.48454(15) 0.6453(3) 0.0317(8) Uani 1 1 d . . . . .
H58A H 0.737526 0.476069 0.582733 0.038 Uiso 1 1 calc R U . . .
C59 C -0.0110(3) 0.7409(2) 0.5288(4) 0.0467(11) Uani 1 1 d . . . . .
H59A H -0.000138 0.760688 0.581727 0.070 Uiso 1 1 calc R U . . .
H59B H -0.059514 0.725920 0.497745 0.070 Uiso 1 1 calc R U . . .
H59C H -0.009814 0.762512 0.485253 0.070 Uiso 1 1 calc R U . . .
C60 C 0.9077(3) 0.4371(2) 0.8839(4) 0.0581(16) Uani 1 1 d . . . . .
H60A H 0.916954 0.447495 0.942597 0.087 Uiso 1 1 calc R U . . .
H60B H 0.951531 0.442940 0.885902 0.087 Uiso 1 1 calc R U . . .
H60C H 0.895469 0.401533 0.873781 0.087 Uiso 1 1 calc R U . . .
C61 C 0.2194(2) 0.56690(15) 0.8070(3) 0.0283(7) Uani 1 1 d . . . . .
H61A H 0.185118 0.593212 0.776239 0.034 Uiso 1 1 calc R U . . .
C62 C 0.2281(2) 0.54481(16) 0.8840(3) 0.0309(8) Uani 1 1 d . . . . .
H62A H 0.200464 0.555819 0.905500 0.037 Uiso 1 1 calc R U . . .
C63 C 0.2776(2) 0.50688(16) 0.9274(3) 0.0302(8) Uani 1 1 d . . . . .
H63A H 0.283906 0.490763 0.979199 0.036 Uiso 1 1 calc R U . . .
C64 C 0.3185(2) 0.49187(15) 0.8963(3) 0.0278(7) Uani 1 1 d . . . . .
H64A H 0.353628 0.465994 0.926846 0.033 Uiso 1 1 calc R U . . .
C65 C 0.3069(2) 0.51547(14) 0.8198(3) 0.0240(7) Uani 1 1 d . . . . .
C66 C 0.3452(2) 0.50232(14) 0.7791(2) 0.0245(7) Uani 1 1 d . . . . .
C67 C 0.3915(2) 0.46249(13) 0.7941(3) 0.0249(7) Uani 1 1 d . . . . .
H67A H 0.408137 0.436285 0.837936 0.030 Uiso 1 1 calc R U . . .
C68 C 0.4077(2) 0.46988(13) 0.7307(3) 0.0242(7) Uani 1 1 d . . . . .
C69 C 0.4502(2) 0.44059(14) 0.7079(3) 0.0258(7) Uani 1 1 d . . . . .
C70 C 0.4742(2) 0.39240(15) 0.7427(3) 0.0324(8) Uani 1 1 d . . . . .
H70A H 0.464867 0.378512 0.783973 0.039 Uiso 1 1 calc R U . . .
C71 C 0.5116(3) 0.36495(16) 0.7166(3) 0.0374(9) Uani 1 1 d . . . . .
H71A H 0.526920 0.332009 0.739685 0.045 Uiso 1 1 calc R U . . .
C72 C 0.5270(3) 0.38437(15) 0.6581(3) 0.0342(8) Uani 1 1 d . . . . .
H72A H 0.552625 0.365000 0.640882 0.041 Uiso 1 1 calc R U . . .
C73 C 0.5047(2) 0.43273(14) 0.6244(3) 0.0275(7) Uani 1 1 d . . . . .
C74 C 0.4657(2) 0.46003(13) 0.6485(3) 0.0251(7) Uani 1 1 d . . . . .
H74A H 0.449317 0.492614 0.623995 0.030 Uiso 1 1 calc R U . . .
C75 C 0.5266(2) 0.45734(14) 0.5701(3) 0.0259(7) Uani 1 1 d . . . . .
C76 C 0.5419(2) 0.44005(14) 0.5094(3) 0.0262(7) Uani 1 1 d . . . . .
H76A H 0.537802 0.406821 0.488369 0.031 Uiso 1 1 calc R U . . .
C77 C 0.5647(2) 0.48209(13) 0.4862(3) 0.0240(7) Uani 1 1 d . . . . .
C78 C 0.5933(2) 0.49013(14) 0.4320(2) 0.0243(7) Uani 1 1 d . . . . .
C79 C 0.5866(2) 0.45596(15) 0.3689(3) 0.0283(7) Uani 1 1 d . . . . .
H79A H 0.560994 0.425507 0.357002 0.034 Uiso 1 1 calc R U . . .
C80 C 0.6183(2) 0.46750(17) 0.3238(3) 0.0315(8) Uani 1 1 d . . . . .
H80A H 0.615592 0.444372 0.281394 0.038 Uiso 1 1 calc R U . . .
C81 C 0.6539(2) 0.51250(17) 0.3401(3) 0.0315(8) Uani 1 1 d . . . . .
H81A H 0.675131 0.520965 0.308839 0.038 Uiso 1 1 calc R U . . .
C82 C 0.6577(2) 0.54503(15) 0.4037(3) 0.0276(7) Uani 1 1 d . . . . .
H82A H 0.681254 0.576293 0.414682 0.033 Uiso 1 1 calc R U . . .
P1 P 0.73986(10) 0.66069(7) 0.33232(12) 0.0577(4) Uani 1 1 d . . . . .
F7 F 0.7885(3) 0.65958(17) 0.2958(4) 0.0786(12) Uani 1 1 d . . . . .
F8 F 0.6887(3) 0.66157(16) 0.3660(3) 0.0752(11) Uani 1 1 d . . . . .
F9 F 0.7774(3) 0.7116(2) 0.3851(4) 0.1047(18) Uani 1 1 d . . . . .
F10 F 0.7966(3) 0.6280(2) 0.4174(4) 0.1103(19) Uani 1 1 d . . . . .
F11 F 0.7013(3) 0.61078(16) 0.2761(4) 0.0807(12) Uani 1 1 d . . . . .
F12 F 0.6812(3) 0.69220(17) 0.2440(3) 0.0781(12) Uani 1 1 d . . . . .
P2 P 0.93396(10) 0.48414(12) 0.62122(12) 0.0836(7) Uani 1 1 d . U . . .
F13 F 1.0183(2) 0.5001(2) 0.6810(4) 0.0915(13) Uani 1 1 d . U . . .
F14 F 0.9564(3) 0.4340(3) 0.6733(4) 0.1241(18) Uani 1 1 d . U . . .
F15 F 0.8517(3) 0.4705(4) 0.5624(3) 0.149(2) Uani 1 1 d . U . . .
F16 F 0.9397(3) 0.4633(3) 0.5435(4) 0.127(2) Uani 1 1 d . U . . .
F17 F 0.9137(5) 0.5361(4) 0.5720(5) 0.166(2) Uani 1 1 d . U . . .
F18 F 0.9296(3) 0.5082(4) 0.6989(4) 0.139(2) Uani 1 1 d . U . . .
Si1 Si 0.44001(6) 0.62208(3) 0.59926(7) 0.02109(17) Uani 1 1 d . . . . .
F1 F 0.38331(13) 0.57255(8) 0.57372(16) 0.0254(4) Uani 1 1 d . . . . .
F2 F 0.49686(13) 0.66897(9) 0.62163(16) 0.0298(5) Uani 1 1 d . . . . .
F3 F 0.36821(13) 0.66011(8) 0.55437(16) 0.0284(5) Uani 1 1 d . . . . .
F4 F 0.45617(12) 0.62676(8) 0.70452(15) 0.0263(4) Uani 1 1 d . . . . .
F5 F 0.51119(13) 0.58239(9) 0.64615(16) 0.0291(5) Uani 1 1 d . . . . .
F6 F 0.42416(12) 0.61394(9) 0.49401(15) 0.0271(4) Uani 1 1 d . . . . .
C1S C 0.6795(4) 0.6444(2) 0.0598(4) 0.0573(14) Uani 1 1 d . . . . .
H1S1 H 0.716894 0.670211 0.080983 0.086 Uiso 1 1 calc R U . A 1
H1S2 H 0.681842 0.620957 0.019324 0.086 Uiso 1 1 calc R U . A 1
H1S3 H 0.688198 0.626469 0.113313 0.086 Uiso 1 1 calc R U . A 1
O1S O 0.6135(6) 0.6657(4) 0.0129(11) 0.082(4) Uani 0.5 1 d . . P B 1
H1S H 0.600484 0.669464 0.048172 0.123 Uiso 0.5 1 calc R U P B 1
O2S O 0.6364(10) 0.6658(5) 0.0834(13) 0.096(5) Uani 0.5 1 d . . P B 2
H2S H 0.654308 0.659442 0.139059 0.144 Uiso 0.5 1 calc R U P B 2
O3S O 0.9342(3) 0.3362(2) 0.5468(4) 0.0881(16) Uani 1 1 d D U . C 1
H3S H 0.968685 0.354912 0.585408 0.132 Uiso 1 1 calc R U . C 1
C3S C 0.9447(4) 0.2875(3) 0.5865(5) 0.0722(18) Uani 1 1 d D U . C 1
H3S1 H 0.997096 0.280728 0.629790 0.108 Uiso 1 1 calc R U . C 1
H3S2 H 0.922261 0.262426 0.537160 0.108 Uiso 1 1 calc R U . C 1
H3S3 H 0.922035 0.286176 0.619477 0.108 Uiso 1 1 calc R U . C 1
C4S C 0.7619(6) 0.8767(4) 0.5861(8) 0.060(2) Uani 0.5852 1 d D U P D 1
H4S1 H 0.807805 0.860185 0.633579 0.090 Uiso 0.5852 1 d R U P D 1
H4S2 H 0.732355 0.881605 0.609539 0.090 Uiso 0.5852 1 d R U P D 1
H4S3 H 0.772475 0.909085 0.570939 0.090 Uiso 0.5852 1 d R U P D 1
O4S O 0.7234(5) 0.8469(3) 0.5061(6) 0.0638(18) Uani 0.5852 1 d D U P D 1
H4S H 0.750895 0.839220 0.490494 0.096 Uiso 0.5852 1 d R U P D 1
C5S C 0.8467(5) 0.8388(4) 0.4347(6) 0.053(2) Uani 0.5852 1 d D U P E 1
H5S1 H 0.851726 0.874458 0.449184 0.080 Uiso 0.5852 1 d R U P E 1
H5S2 H 0.850256 0.833248 0.383084 0.080 Uiso 0.5852 1 d R U P E 1
H5S3 H 0.885626 0.820348 0.489134 0.080 Uiso 0.5852 1 d R U P E 1
O5S O 0.7841(5) 0.8233(3) 0.4119(6) 0.072(2) Uani 0.5852 1 d D U P E 1
H5S H 0.751067 0.834355 0.359321 0.109 Uiso 0.5852 1 d R U P E 1
O6S O 0.5838(6) 0.8304(4) 0.3673(7) 0.078(2) Uani 0.5852 1 d D U P F 1
H6S H 0.624137 0.840390 0.413756 0.117 Uiso 0.5852 1 d R U P F 1
C6S C 0.5896(10) 0.8198(9) 0.2985(12) 0.109(4) Uani 0.5852 1 d D U P F 1
H6S1 H 0.634751 0.834383 0.312159 0.164 Uiso 0.5852 1 d R U P F 1
H6S2 H 0.547771 0.833243 0.239759 0.164 Uiso 0.5852 1 d R U P F 1
H6S3 H 0.591101 0.783503 0.293699 0.164 Uiso 0.5852 1 d R U P F 1
C11S C 0.7009(6) 0.8206(4) 0.3809(6) 0.063(2) Uani 0.4148 1 d DG U P G 2
H11B H 0.690872 0.805774 0.326145 0.075 Uiso 0.4148 1 calc R U P G 2
C12S C 0.7716(5) 0.8355(4) 0.4507(7) 0.060(2) Uani 0.4148 1 d G U P G 2
H12B H 0.809816 0.830787 0.443639 0.072 Uiso 0.4148 1 calc R U P G 2
C13S C 0.7863(4) 0.8573(4) 0.5308(6) 0.059(2) Uani 0.4148 1 d G U P G 2
H13A H 0.834605 0.867422 0.578540 0.070 Uiso 0.4148 1 calc R U P G 2
C14S C 0.7304(6) 0.8642(4) 0.5412(6) 0.063(3) Uani 0.4148 1 d G U P G 2
H14B H 0.740451 0.879045 0.595948 0.076 Uiso 0.4148 1 calc R U P G 2
C15S C 0.6597(5) 0.8493(4) 0.4714(8) 0.061(2) Uani 0.4148 1 d DG U P G 2
H15B H 0.621507 0.854033 0.478454 0.073 Uiso 0.4148 1 calc R U P G 2
C16S C 0.6450(4) 0.8276(4) 0.3913(6) 0.069(3) Uani 0.4148 1 d DG U P G 2
C17S C 0.5681(12) 0.8118(7) 0.3165(15) 0.127(7) Uani 0.4148 1 d D U P G 2
H17B H 0.566571 0.797224 0.264879 0.190 Uiso 0.4148 1 calc R U P G 2
H17C H 0.551881 0.787023 0.341297 0.190 Uiso 0.4148 1 calc R U P G 2
H17D H 0.535894 0.840943 0.294611 0.190 Uiso 0.4148 1 calc R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Co Co 0.3576 1.0111
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0189 0.0109
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0070 0.0034
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0086 0.0064
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
P P 0.1088 0.1017
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Si Si 0.0753 0.0744
'XDISP Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N8 Co1 N14 99.42(12) . . ?
N8 Co1 N2 92.00(12) . . ?
N14 Co1 N2 97.71(12) . . ?
N8 Co1 N13 102.85(12) . . ?
N14 Co1 N13 75.74(12) . . ?
N2 Co1 N13 164.50(12) . . ?
N8 Co1 N1 161.86(13) . . ?
N14 Co1 N1 95.80(13) . . ?
N2 Co1 N1 76.15(12) . . ?
N13 Co1 N1 90.39(13) . . ?
N8 Co1 N7 77.14(12) . . ?
N14 Co1 N7 166.92(13) . . ?
N2 Co1 N7 95.04(12) . . ?
N13 Co1 N7 92.59(13) . . ?
N1 Co1 N7 90.09(13) . . ?
N5 Co2 N17 102.84(12) . . ?
N5 Co2 N11 88.83(12) . . ?
N17 Co2 N11 95.89(12) . . ?
N5 Co2 N18 104.59(12) . . ?
N17 Co2 N18 75.95(12) . . ?
N11 Co2 N18 165.47(12) . . ?
N5 Co2 N6 76.77(13) . . ?
N17 Co2 N6 169.13(12) . . ?
N11 Co2 N6 94.96(12) . . ?
N18 Co2 N6 93.55(12) . . ?
N5 Co2 N12 159.85(13) . . ?
N17 Co2 N12 92.22(13) . . ?
N11 Co2 N12 76.22(12) . . ?
N18 Co2 N12 91.90(12) . . ?
N6 Co2 N12 90.94(13) . . ?
C5 N1 C1 117.0(3) . . ?
C5 N1 Co1 114.5(2) . . ?
C1 N1 Co1 127.9(3) . . ?
C6 N2 N3 105.4(3) . . ?
C6 N2 Co1 113.8(2) . . ?
N3 N2 Co1 137.5(2) . . ?
N2 N3 C8 111.9(3) . . ?
N2 N3 H3A 124.0 . . ?
C8 N3 H3A 124.0 . . ?
N5 N4 C21 111.4(3) . . ?
N5 N4 H4B 124.3 . . ?
C21 N4 H4B 124.3 . . ?
C23 N5 N4 105.7(3) . . ?
C23 N5 Co2 116.3(3) . . ?
N4 N5 Co2 137.8(2) . . ?
C28 N6 C24 117.5(4) . . ?
C28 N6 Co2 127.0(3) . . ?
C24 N6 Co2 115.2(3) . . ?
C35 N7 C31 117.6(4) . . ?
C35 N7 Co1 114.4(3) . . ?
C31 N7 Co1 127.9(3) . . ?
N9 N8 C36 105.0(3) . . ?
N9 N8 Co1 139.9(2) . . ?
C36 N8 Co1 114.8(2) . . ?
N8 N9 C38 112.4(3) . . ?
N8 N9 H9A 123.8 . . ?
C38 N9 H9A 123.8 . . ?
N11 N10 C51 111.7(3) . . ?
N11 N10 H10B 124.1 . . ?
C51 N10 H10B 124.1 . . ?
C53 N11 N10 105.4(3) . . ?
C53 N11 Co2 114.3(2) . . ?
N10 N11 Co2 136.0(2) . . ?
C58 N12 C54 117.8(4) . . ?
C58 N12 Co2 127.6(3) . . ?
C54 N12 Co2 114.6(3) . . ?
C61 N13 C65 118.5(3) . . ?
C61 N13 Co1 125.7(3) . . ?
C65 N13 Co1 115.5(2) . . ?
N15 N14 C66 105.5(3) . . ?
N15 N14 Co1 135.0(2) . . ?
C66 N14 Co1 114.6(2) . . ?
N14 N15 C68 112.7(3) . . ?
N14 N15 H15A 123.6 . . ?
C68 N15 H15A 123.6 . . ?
N17 N16 C75 112.6(3) . . ?
N17 N16 H16B 123.7 . . ?
C75 N16 H16B 123.7 . . ?
N16 N17 C77 105.7(3) . . ?
N16 N17 Co2 130.6(2) . . ?
C77 N17 Co2 112.5(2) . . ?
C82 N18 C78 119.1(3) . . ?
C82 N18 Co2 126.0(3) . . ?
C78 N18 Co2 114.5(2) . . ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C29 122.0(4) . . ?
C4 C3 C29 120.3(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 C6 114.9(3) . . ?
C4 C5 C6 121.9(4) . . ?
N2 C6 C7 110.8(3) . . ?
N2 C6 C5 117.7(3) . . ?
C7 C6 C5 131.5(3) . . ?
C8 C7 C6 105.1(3) . . ?
C8 C7 H7A 127.5 . . ?
C6 C7 H7A 127.5 . . ?
N3 C8 C7 106.8(3) . . ?
N3 C8 C9 122.7(3) . . ?
C7 C8 C9 130.4(3) . . ?
C10 C9 C14 119.4(4) . . ?
C10 C9 C8 119.1(3) . . ?
C14 C9 C8 121.4(3) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 C15 121.7(3) . . ?
C14 C13 C15 119.1(3) . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 C13 120.1(3) . . ?
C16 C15 C13 121.3(4) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18A 120.4 . . ?
C19 C18 H18A 120.4 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 C21 121.1(3) . . ?
C18 C19 C21 119.7(3) . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
N4 C21 C22 107.0(3) . . ?
N4 C21 C19 121.5(3) . . ?
C22 C21 C19 131.5(3) . . ?
C21 C22 C23 105.2(3) . . ?
C21 C22 H22A 127.4 . . ?
C23 C22 H22A 127.4 . . ?
N5 C23 C22 110.7(3) . . ?
N5 C23 C24 117.0(3) . . ?
C22 C23 C24 132.2(4) . . ?
N6 C24 C25 122.8(4) . . ?
N6 C24 C23 114.1(3) . . ?
C25 C24 C23 123.0(4) . . ?
C24 C25 C26 119.1(4) . . ?
C24 C25 H25A 120.5 . . ?
C26 C25 H25A 120.5 . . ?
C27 C26 C25 118.1(4) . . ?
C27 C26 C30 121.9(5) . . ?
C25 C26 C30 119.9(5) . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N6 C28 C27 122.5(4) . . ?
N6 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 122.0(4) . . ?
N7 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 117.4(4) . . ?
C32 C33 C59 122.8(4) . . ?
C34 C33 C59 119.8(4) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
N7 C35 C34 123.1(4) . . ?
N7 C35 C36 115.4(3) . . ?
C34 C35 C36 121.4(4) . . ?
N8 C36 C37 110.7(3) . . ?
N8 C36 C35 117.7(3) . . ?
C37 C36 C35 131.6(3) . . ?
C36 C37 C38 105.8(3) . . ?
C36 C37 H37A 127.1 . . ?
C38 C37 H37A 127.1 . . ?
N9 C38 C37 106.1(3) . . ?
N9 C38 C39 123.9(3) . . ?
C37 C38 C39 130.0(3) . . ?
C44 C39 C40 119.2(4) . . ?
C44 C39 C38 121.9(3) . . ?
C40 C39 C38 119.0(4) . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.8(4) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C44 C43 C42 118.7(4) . . ?
C44 C43 C45 121.1(3) . . ?
C42 C43 C45 120.1(4) . . ?
C43 C44 C39 121.1(4) . . ?
C43 C44 H44A 119.5 . . ?
C39 C44 H44A 119.5 . . ?
C50 C45 C46 118.8(4) . . ?
C50 C45 C43 119.5(3) . . ?
C46 C45 C43 121.7(3) . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 C51 119.3(4) . . ?
C50 C49 C51 120.8(3) . . ?
C45 C50 C49 120.3(3) . . ?
C45 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
N10 C51 C52 106.8(3) . . ?
N10 C51 C49 122.0(4) . . ?
C52 C51 C49 131.2(4) . . ?
C51 C52 C53 105.0(3) . . ?
C51 C52 H52A 127.5 . . ?
C53 C52 H52A 127.5 . . ?
N11 C53 C52 111.1(3) . . ?
N11 C53 C54 116.9(3) . . ?
C52 C53 C54 132.0(4) . . ?
N12 C54 C55 123.0(4) . . ?
N12 C54 C53 114.6(3) . . ?
C55 C54 C53 122.4(4) . . ?
C54 C55 C56 119.3(4) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C57 C56 C55 117.2(4) . . ?
C57 C56 C60 122.1(4) . . ?
C55 C56 C60 120.6(5) . . ?
C56 C57 C58 120.6(4) . . ?
C56 C57 H57A 119.7 . . ?
C58 C57 H57A 119.7 . . ?
N12 C58 C57 122.1(4) . . ?
N12 C58 H58A 118.9 . . ?
C57 C58 H58A 118.9 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 122.4(4) . . ?
N13 C61 H61A 118.8 . . ?
C62 C61 H61A 118.8 . . ?
C63 C62 C61 118.1(4) . . ?
C63 C62 H62A 120.9 . . ?
C61 C62 H62A 120.9 . . ?
C62 C63 C64 120.3(4) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C65 C64 C63 118.3(4) . . ?
C65 C64 H64A 120.9 . . ?
C63 C64 H64A 120.9 . . ?
N13 C65 C64 122.3(3) . . ?
N13 C65 C66 114.1(3) . . ?
C64 C65 C66 123.6(3) . . ?
N14 C66 C67 110.4(3) . . ?
N14 C66 C65 116.8(3) . . ?
C67 C66 C65 132.8(3) . . ?
C68 C67 C66 104.9(3) . . ?
C68 C67 H67A 127.6 . . ?
C66 C67 H67A 127.6 . . ?
N15 C68 C67 106.5(3) . . ?
N15 C68 C69 121.2(3) . . ?
C67 C68 C69 132.3(3) . . ?
C74 C69 C70 118.6(3) . . ?
C74 C69 C68 120.2(3) . . ?
C70 C69 C68 121.1(3) . . ?
C71 C70 C69 119.6(4) . . ?
C71 C70 H70A 120.2 . . ?
C69 C70 H70A 120.2 . . ?
C72 C71 C70 121.6(4) . . ?
C72 C71 H71A 119.2 . . ?
C70 C71 H71A 119.2 . . ?
C71 C72 C73 119.2(4) . . ?
C71 C72 H72A 120.4 . . ?
C73 C72 H72A 120.4 . . ?
C74 C73 C72 119.5(4) . . ?
C74 C73 C75 118.8(3) . . ?
C72 C73 C75 121.5(4) . . ?
C73 C74 C69 121.4(3) . . ?
C73 C74 H74A 119.3 . . ?
C69 C74 H74A 119.3 . . ?
N16 C75 C76 106.4(3) . . ?
N16 C75 C73 119.9(3) . . ?
C76 C75 C73 133.6(4) . . ?
C75 C76 C77 105.2(3) . . ?
C75 C76 H76A 127.4 . . ?
C77 C76 H76A 127.4 . . ?
N17 C77 C76 110.1(3) . . ?
N17 C77 C78 115.5(3) . . ?
C76 C77 C78 134.2(3) . . ?
N18 C78 C79 121.9(3) . . ?
N18 C78 C77 114.3(3) . . ?
C79 C78 C77 123.8(4) . . ?
C78 C79 C80 118.2(4) . . ?
C78 C79 H79A 120.9 . . ?
C80 C79 H79A 120.9 . . ?
C81 C80 C79 120.3(4) . . ?
C81 C80 H80A 119.8 . . ?
C79 C80 H80A 119.8 . . ?
C80 C81 C82 118.1(4) . . ?
C80 C81 H81A 121.0 . . ?
C82 C81 H81A 121.0 . . ?
N18 C82 C81 122.4(4) . . ?
N18 C82 H82A 118.8 . . ?
C81 C82 H82A 118.8 . . ?
F10 P1 F7 90.8(3) . . ?
F10 P1 F8 90.4(3) . . ?
F7 P1 F8 178.3(3) . . ?
F10 P1 F12 178.1(4) . . ?
F7 P1 F12 88.8(2) . . ?
F8 P1 F12 89.8(3) . . ?
F10 P1 F11 88.6(3) . . ?
F7 P1 F11 89.0(3) . . ?
F8 P1 F11 89.9(2) . . ?
F12 P1 F11 89.5(3) . . ?
F10 P1 F9 93.2(4) . . ?
F7 P1 F9 90.0(3) . . ?
F8 P1 F9 91.1(3) . . ?
F12 P1 F9 88.7(3) . . ?
F11 P1 F9 177.9(3) . . ?
F14 P2 F15 92.6(5) . . ?
F14 P2 F16 93.1(4) . . ?
F15 P2 F16 90.2(3) . . ?
F14 P2 F17 177.6(5) . . ?
F15 P2 F17 89.4(5) . . ?
F16 P2 F17 88.3(4) . . ?
F14 P2 F18 89.8(5) . . ?
F15 P2 F18 91.5(3) . . ?
F16 P2 F18 176.6(5) . . ?
F17 P2 F18 88.8(5) . . ?
F14 P2 F13 89.2(3) . . ?
F15 P2 F13 178.1(5) . . ?
F16 P2 F13 90.2(3) . . ?
F17 P2 F13 88.8(4) . . ?
F18 P2 F13 88.1(3) . . ?
F2 Si1 F3 92.87(12) . . ?
F2 Si1 F5 88.85(13) . . ?
F3 Si1 F5 177.90(14) . . ?
F2 Si1 F4 92.35(12) . . ?
F3 Si1 F4 90.37(12) . . ?
F5 Si1 F4 88.35(12) . . ?
F2 Si1 F6 89.87(12) . . ?
F3 Si1 F6 91.70(12) . . ?
F5 Si1 F6 89.51(13) . . ?
F4 Si1 F6 176.89(13) . . ?
F2 Si1 F1 177.22(14) . . ?
F3 Si1 F1 88.89(12) . . ?
F5 Si1 F1 89.43(12) . . ?
F4 Si1 F1 89.79(12) . . ?
F6 Si1 F1 87.93(12) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
C1S O2S H2S 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.6 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.3 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4S O4S H4S 109.6 . . ?
O5S C5S H5S1 109.6 . . ?
O5S C5S H5S2 109.3 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.6 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C5S O5S H5S 109.6 . . ?
C6S O6S H6S 109.9 . . ?
O6S C6S H6S1 109.4 . . ?
O6S C6S H6S2 110.6 . . ?
H6S1 C6S H6S2 109.5 . . ?
O6S C6S H6S3 108.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C12S C11S C16S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C16S C11S H11B 120.0 . . ?
C11S C12S C13S 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15B 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C15S C16S C11S 120.0 . . ?
C15S C16S C17S 119.2(6) . . ?
C11S C16S C17S 120.8(6) . . ?
C16S C17S H17B 109.5 . . ?
C16S C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C16S C17S H17D 109.5 . . ?
H17B C17S H17D 109.5 . . ?
H17C C17S H17D 109.5 . . ?
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 N8 2.108(3) . ?
Co1 N14 2.115(3) . ?
Co1 N2 2.134(3) . ?
Co1 N13 2.154(3) . ?
Co1 N1 2.166(3) . ?
Co1 N7 2.171(3) . ?
Co2 N5 2.090(3) . ?
Co2 N17 2.114(3) . ?
Co2 N11 2.123(3) . ?
Co2 N18 2.129(3) . ?
Co2 N6 2.148(3) . ?
Co2 N12 2.172(3) . ?
N1 C5 1.351(5) . ?
N1 C1 1.352(5) . ?
N2 C6 1.342(5) . ?
N2 N3 1.343(4) . ?
N3 C8 1.357(5) . ?
N3 H3A 0.8800 . ?
N4 N5 1.350(4) . ?
N4 C21 1.353(5) . ?
N4 H4B 0.8800 . ?
N5 C23 1.335(5) . ?
N6 C28 1.338(5) . ?
N6 C24 1.351(5) . ?
N7 C35 1.341(5) . ?
N7 C31 1.352(5) . ?
N8 N9 1.347(4) . ?
N8 C36 1.351(5) . ?
N9 C38 1.350(5) . ?
N9 H9A 0.8800 . ?
N10 N11 1.348(4) . ?
N10 C51 1.350(5) . ?
N10 H10B 0.8800 . ?
N11 C53 1.332(5) . ?
N12 C58 1.335(5) . ?
N12 C54 1.347(5) . ?
N13 C61 1.336(5) . ?
N13 C65 1.348(5) . ?
N14 N15 1.335(4) . ?
N14 C66 1.343(5) . ?
N15 C68 1.347(5) . ?
N15 H15A 0.8800 . ?
N16 N17 1.336(4) . ?
N16 C75 1.341(5) . ?
N16 H16B 0.8800 . ?
N17 C77 1.347(5) . ?
N18 C82 1.335(5) . ?
N18 C78 1.357(5) . ?
C1 C2 1.390(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.370(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.405(6) . ?
C3 C29 1.495(6) . ?
C4 C5 1.394(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.456(5) . ?
C6 C7 1.401(5) . ?
C7 C8 1.380(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.474(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.385(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(5) . ?
C13 C15 1.478(5) . ?
C14 H14A 0.9500 . ?
C15 C20 1.387(5) . ?
C15 C16 1.401(5) . ?
C16 C17 1.385(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.410(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.396(5) . ?
C19 C21 1.463(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(5) . ?
C22 C23 1.397(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.466(5) . ?
C24 C25 1.385(6) . ?
C25 C26 1.388(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(8) . ?
C26 C30 1.517(7) . ?
C27 C28 1.390(7) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.386(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.381(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(6) . ?
C33 C59 1.512(6) . ?
C34 C35 1.391(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.458(5) . ?
C36 C37 1.386(5) . ?
C37 C38 1.388(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.459(5) . ?
C39 C44 1.390(6) . ?
C39 C40 1.401(5) . ?
C40 C41 1.388(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.399(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(5) . ?
C43 C45 1.479(6) . ?
C44 H44A 0.9500 . ?
C45 C50 1.392(5) . ?
C45 C46 1.398(6) . ?
C46 C47 1.385(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.378(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.395(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.397(6) . ?
C49 C51 1.465(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.380(6) . ?
C52 C53 1.395(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.474(5) . ?
C54 C55 1.371(6) . ?
C55 C56 1.400(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.370(7) . ?
C56 C60 1.501(7) . ?
C57 C58 1.385(6) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.397(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.368(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.384(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.459(5) . ?
C66 C67 1.407(5) . ?
C67 C68 1.388(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.469(5) . ?
C69 C74 1.393(5) . ?
C69 C70 1.398(5) . ?
C70 C71 1.388(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.380(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.394(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.391(5) . ?
C73 C75 1.473(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.392(5) . ?
C76 C77 1.398(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.456(5) . ?
C78 C79 1.387(5) . ?
C79 C80 1.388(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.383(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.392(6) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
P1 F10 1.561(5) . ?
P1 F7 1.569(5) . ?
P1 F8 1.581(4) . ?
P1 F12 1.584(4) . ?
P1 F11 1.591(5) . ?
P1 F9 1.593(5) . ?
P2 F14 1.541(7) . ?
P2 F15 1.552(6) . ?
P2 F16 1.566(5) . ?
P2 F17 1.566(8) . ?
P2 F18 1.580(6) . ?
P2 F13 1.604(5) . ?
Si1 F2 1.670(3) . ?
Si1 F3 1.671(2) . ?
Si1 F5 1.687(3) . ?
Si1 F4 1.692(2) . ?
Si1 F6 1.704(2) . ?
Si1 F1 1.711(2) . ?
C1S O1S 1.338(13) . ?
C1S O2S 1.390(14) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
O2S H2S 0.8400 . ?
O3S C3S 1.435(6) . ?
O3S H3S 0.8400 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S O4S 1.406(13) . ?
C4S H4S1 0.9801 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9797 . ?
O4S H4S 0.8401 . ?
C5S O5S 1.288(13) . ?
C5S H5S1 0.9796 . ?
C5S H5S2 0.9801 . ?
C5S H5S3 0.9802 . ?
O5S H5S 0.8399 . ?
O6S C6S 1.336(17) . ?
O6S H6S 0.8400 . ?
C6S H6S1 0.9802 . ?
C6S H6S2 0.9801 . ?
C6S H6S3 0.9799 . ?
C11S C12S 1.3900 . ?
C11S C16S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14B 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15B 0.9500 . ?
C16S C17S 1.50(2) . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S H17D 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A F3 0.88 1.99 2.835(4) 159.9 . yes
N4 H4B F6 0.88 1.93 2.750(4) 154.2 . yes
N9 H9A F4 0.88 1.91 2.720(4) 152.1 . yes
N10 H10B F2 0.88 2.15 2.955(4) 151.2 . yes
N15 H15A F1 0.88 1.83 2.665(4) 157.9 . yes
N16 H16B F5 0.88 1.79 2.622(4) 156.4 . yes
O1S^a H1S^a F12 0.84 2.90 3.524(18) 132.4 . yes
O2S^b H2S^b F12 0.84 1.82 2.513(18) 139.1 . yes
O3S^a H3S^a F14 0.84 2.74 3.300(11) 125.1 . yes
O4S^a H4S^a O5S^a 0.84 1.98 2.788(13) 160.6 . yes
O6S^a H6S^a O4S^a 0.84 1.86 2.672(14) 162.8 . yes
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
C6 N2 N3 C8 -0.1(4) . . . . ?
Co1 N2 N3 C8 -157.0(3) . . . . ?
C21 N4 N5 C23 -0.8(4) . . . . ?
C21 N4 N5 Co2 -174.6(3) . . . . ?
C36 N8 N9 C38 -0.3(4) . . . . ?
Co1 N8 N9 C38 -173.5(3) . . . . ?
C51 N10 N11 C53 -0.5(4) . . . . ?
C51 N10 N11 Co2 -154.8(3) . . . . ?
C66 N14 N15 C68 0.3(4) . . . . ?
Co1 N14 N15 C68 -152.3(3) . . . . ?
C75 N16 N17 C77 0.7(4) . . . . ?
C75 N16 N17 Co2 -139.0(3) . . . . ?
C5 N1 C1 C2 -1.1(6) . . . . ?
Co1 N1 C1 C2 169.6(3) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C29 -179.3(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C29 C3 C4 C5 179.1(4) . . . . ?
C1 N1 C5 C4 0.9(6) . . . . ?
Co1 N1 C5 C4 -171.0(3) . . . . ?
C1 N1 C5 C6 179.7(3) . . . . ?
Co1 N1 C5 C6 7.8(4) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
N3 N2 C6 C7 0.0(4) . . . . ?
Co1 N2 C6 C7 163.1(2) . . . . ?
N3 N2 C6 C5 -179.9(3) . . . . ?
Co1 N2 C6 C5 -16.8(4) . . . . ?
N1 C5 C6 N2 6.0(5) . . . . ?
C4 C5 C6 N2 -175.2(4) . . . . ?
N1 C5 C6 C7 -173.9(4) . . . . ?
C4 C5 C6 C7 4.9(6) . . . . ?
N2 C6 C7 C8 0.1(4) . . . . ?
C5 C6 C7 C8 180.0(4) . . . . ?
N2 N3 C8 C7 0.1(4) . . . . ?
N2 N3 C8 C9 175.9(3) . . . . ?
C6 C7 C8 N3 -0.1(4) . . . . ?
C6 C7 C8 C9 -175.4(4) . . . . ?
N3 C8 C9 C10 -155.8(4) . . . . ?
C7 C8 C9 C10 18.9(6) . . . . ?
N3 C8 C9 C14 20.7(6) . . . . ?
C7 C8 C9 C14 -164.7(4) . . . . ?
C14 C9 C10 C11 -1.0(6) . . . . ?
C8 C9 C10 C11 175.6(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 C13 1.1(7) . . . . ?
C11 C12 C13 C14 0.0(6) . . . . ?
C11 C12 C13 C15 -179.9(4) . . . . ?
C12 C13 C14 C9 -1.6(6) . . . . ?
C15 C13 C14 C9 178.3(4) . . . . ?
C10 C9 C14 C13 2.1(6) . . . . ?
C8 C9 C14 C13 -174.4(4) . . . . ?
C12 C13 C15 C20 -136.7(4) . . . . ?
C14 C13 C15 C20 43.3(5) . . . . ?
C12 C13 C15 C16 46.8(6) . . . . ?
C14 C13 C15 C16 -133.2(4) . . . . ?
C20 C15 C16 C17 -1.9(6) . . . . ?
C13 C15 C16 C17 174.7(4) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C17 C18 C19 C21 178.9(4) . . . . ?
C16 C15 C20 C19 1.0(5) . . . . ?
C13 C15 C20 C19 -175.6(3) . . . . ?
C18 C19 C20 C15 0.4(6) . . . . ?
C21 C19 C20 C15 -179.5(3) . . . . ?
N5 N4 C21 C22 0.6(4) . . . . ?
N5 N4 C21 C19 179.3(3) . . . . ?
C20 C19 C21 N4 -13.7(5) . . . . ?
C18 C19 C21 N4 166.4(4) . . . . ?
C20 C19 C21 C22 164.6(4) . . . . ?
C18 C19 C21 C22 -15.3(6) . . . . ?
N4 C21 C22 C23 -0.1(4) . . . . ?
C19 C21 C22 C23 -178.6(4) . . . . ?
N4 N5 C23 C22 0.7(4) . . . . ?
Co2 N5 C23 C22 176.1(2) . . . . ?
N4 N5 C23 C24 178.5(3) . . . . ?
Co2 N5 C23 C24 -6.1(4) . . . . ?
C21 C22 C23 N5 -0.4(4) . . . . ?
C21 C22 C23 C24 -177.7(4) . . . . ?
C28 N6 C24 C25 -4.1(6) . . . . ?
Co2 N6 C24 C25 170.2(3) . . . . ?
C28 N6 C24 C23 178.0(3) . . . . ?
Co2 N6 C24 C23 -7.7(4) . . . . ?
N5 C23 C24 N6 9.2(5) . . . . ?
C22 C23 C24 N6 -173.6(4) . . . . ?
N5 C23 C24 C25 -168.7(4) . . . . ?
C22 C23 C24 C25 8.6(7) . . . . ?
N6 C24 C25 C26 1.3(6) . . . . ?
C23 C24 C25 C26 179.0(4) . . . . ?
C24 C25 C26 C27 2.3(7) . . . . ?
C24 C25 C26 C30 -175.6(5) . . . . ?
C25 C26 C27 C28 -3.2(7) . . . . ?
C30 C26 C27 C28 174.7(5) . . . . ?
C24 N6 C28 C27 3.2(6) . . . . ?
Co2 N6 C28 C27 -170.3(3) . . . . ?
C26 C27 C28 N6 0.4(7) . . . . ?
C35 N7 C31 C32 2.7(7) . . . . ?
Co1 N7 C31 C32 -172.4(3) . . . . ?
N7 C31 C32 C33 0.4(7) . . . . ?
C31 C32 C33 C34 -2.5(7) . . . . ?
C31 C32 C33 C59 176.0(5) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C59 C33 C34 C35 -177.1(4) . . . . ?
C31 N7 C35 C34 -3.8(6) . . . . ?
Co1 N7 C35 C34 172.0(3) . . . . ?
C31 N7 C35 C36 179.5(4) . . . . ?
Co1 N7 C35 C36 -4.7(4) . . . . ?
C33 C34 C35 N7 1.7(6) . . . . ?
C33 C34 C35 C36 178.2(4) . . . . ?
N9 N8 C36 C37 -0.7(4) . . . . ?
Co1 N8 C36 C37 174.4(2) . . . . ?
N9 N8 C36 C35 177.4(3) . . . . ?
Co1 N8 C36 C35 -7.4(4) . . . . ?
N7 C35 C36 N8 8.2(5) . . . . ?
C34 C35 C36 N8 -168.5(4) . . . . ?
N7 C35 C36 C37 -174.1(4) . . . . ?
C34 C35 C36 C37 9.2(6) . . . . ?
N8 C36 C37 C38 1.5(4) . . . . ?
C35 C36 C37 C38 -176.3(4) . . . . ?
N8 N9 C38 C37 1.3(4) . . . . ?
N8 N9 C38 C39 -177.0(3) . . . . ?
C36 C37 C38 N9 -1.6(4) . . . . ?
C36 C37 C38 C39 176.5(4) . . . . ?
N9 C38 C39 C44 -11.2(6) . . . . ?
C37 C38 C39 C44 171.0(4) . . . . ?
N9 C38 C39 C40 168.4(4) . . . . ?
C37 C38 C39 C40 -9.5(6) . . . . ?
C44 C39 C40 C41 -0.8(7) . . . . ?
C38 C39 C40 C41 179.6(4) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 C43 0.6(8) . . . . ?
C41 C42 C43 C44 -1.4(7) . . . . ?
C41 C42 C43 C45 176.1(5) . . . . ?
C42 C43 C44 C39 1.0(6) . . . . ?
C45 C43 C44 C39 -176.4(4) . . . . ?
C40 C39 C44 C43 0.1(6) . . . . ?
C38 C39 C44 C43 179.6(4) . . . . ?
C44 C43 C45 C50 38.2(6) . . . . ?
C42 C43 C45 C50 -139.2(4) . . . . ?
C44 C43 C45 C46 -141.5(4) . . . . ?
C42 C43 C45 C46 41.1(6) . . . . ?
C50 C45 C46 C47 0.7(6) . . . . ?
C43 C45 C46 C47 -179.6(4) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C46 C47 C48 C49 0.8(7) . . . . ?
C47 C48 C49 C50 -0.6(6) . . . . ?
C47 C48 C49 C51 177.5(4) . . . . ?
C46 C45 C50 C49 -0.5(6) . . . . ?
C43 C45 C50 C49 179.8(4) . . . . ?
C48 C49 C50 C45 0.5(6) . . . . ?
C51 C49 C50 C45 -177.6(4) . . . . ?
N11 N10 C51 C52 0.8(4) . . . . ?
N11 N10 C51 C49 178.5(3) . . . . ?
C48 C49 C51 N10 -149.9(4) . . . . ?
C50 C49 C51 N10 28.1(6) . . . . ?
C48 C49 C51 C52 27.2(6) . . . . ?
C50 C49 C51 C52 -154.8(4) . . . . ?
N10 C51 C52 C53 -0.7(4) . . . . ?
C49 C51 C52 C53 -178.1(4) . . . . ?
N10 N11 C53 C52 0.1(4) . . . . ?
Co2 N11 C53 C52 160.7(3) . . . . ?
N10 N11 C53 C54 178.6(3) . . . . ?
Co2 N11 C53 C54 -20.7(4) . . . . ?
C51 C52 C53 N11 0.4(4) . . . . ?
C51 C52 C53 C54 -177.9(4) . . . . ?
C58 N12 C54 C55 -0.1(6) . . . . ?
Co2 N12 C54 C55 -178.6(3) . . . . ?
C58 N12 C54 C53 179.5(3) . . . . ?
Co2 N12 C54 C53 1.0(4) . . . . ?
N11 C53 C54 N12 13.1(5) . . . . ?
C52 C53 C54 N12 -168.7(4) . . . . ?
N11 C53 C54 C55 -167.2(4) . . . . ?
C52 C53 C54 C55 11.0(7) . . . . ?
N12 C54 C55 C56 -0.2(7) . . . . ?
C53 C54 C55 C56 -179.9(4) . . . . ?
C54 C55 C56 C57 0.5(7) . . . . ?
C54 C55 C56 C60 178.4(5) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C60 C56 C57 C58 -178.3(6) . . . . ?
C54 N12 C58 C57 0.3(6) . . . . ?
Co2 N12 C58 C57 178.6(4) . . . . ?
C56 C57 C58 N12 0.0(8) . . . . ?
C65 N13 C61 C62 -0.8(6) . . . . ?
Co1 N13 C61 C62 172.2(3) . . . . ?
N13 C61 C62 C63 -0.2(6) . . . . ?
C61 C62 C63 C64 1.2(6) . . . . ?
C62 C63 C64 C65 -1.2(6) . . . . ?
C61 N13 C65 C64 0.7(6) . . . . ?
Co1 N13 C65 C64 -173.0(3) . . . . ?
C61 N13 C65 C66 179.6(3) . . . . ?
Co1 N13 C65 C66 5.9(4) . . . . ?
C63 C64 C65 N13 0.2(6) . . . . ?
C63 C64 C65 C66 -178.6(4) . . . . ?
N15 N14 C66 C67 0.2(4) . . . . ?
Co1 N14 C66 C67 159.2(3) . . . . ?
N15 N14 C66 C65 -178.1(3) . . . . ?
Co1 N14 C66 C65 -19.1(4) . . . . ?
N13 C65 C66 N14 8.6(5) . . . . ?
C64 C65 C66 N14 -172.5(4) . . . . ?
N13 C65 C66 C67 -169.2(4) . . . . ?
C64 C65 C66 C67 9.7(7) . . . . ?
N14 C66 C67 C68 -0.6(4) . . . . ?
C65 C66 C67 C68 177.4(4) . . . . ?
N14 N15 C68 C67 -0.7(4) . . . . ?
N14 N15 C68 C69 177.2(3) . . . . ?
C66 C67 C68 N15 0.7(4) . . . . ?
C66 C67 C68 C69 -176.8(4) . . . . ?
N15 C68 C69 C74 11.0(6) . . . . ?
C67 C68 C69 C74 -171.7(4) . . . . ?
N15 C68 C69 C70 -167.2(4) . . . . ?
C67 C68 C69 C70 10.1(7) . . . . ?
C74 C69 C70 C71 -0.9(6) . . . . ?
C68 C69 C70 C71 177.3(4) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C70 C71 C72 C73 0.1(7) . . . . ?
C71 C72 C73 C74 -1.6(7) . . . . ?
C71 C72 C73 C75 173.2(4) . . . . ?
C72 C73 C74 C69 1.8(6) . . . . ?
C75 C73 C74 C69 -173.1(4) . . . . ?
C70 C69 C74 C73 -0.6(6) . . . . ?
C68 C69 C74 C73 -178.8(4) . . . . ?
N17 N16 C75 C76 -0.7(5) . . . . ?
N17 N16 C75 C73 176.1(3) . . . . ?
C74 C73 C75 N16 30.1(6) . . . . ?
C72 C73 C75 N16 -144.7(4) . . . . ?
C74 C73 C75 C76 -154.2(4) . . . . ?
C72 C73 C75 C76 31.0(7) . . . . ?
N16 C75 C76 C77 0.3(4) . . . . ?
C73 C75 C76 C77 -175.8(4) . . . . ?
N16 N17 C77 C76 -0.5(4) . . . . ?
Co2 N17 C77 C76 147.5(3) . . . . ?
N16 N17 C77 C78 -176.3(3) . . . . ?
Co2 N17 C77 C78 -28.4(4) . . . . ?
C75 C76 C77 N17 0.1(4) . . . . ?
C75 C76 C77 C78 174.8(4) . . . . ?
C82 N18 C78 C79 1.8(5) . . . . ?
Co2 N18 C78 C79 -171.1(3) . . . . ?
C82 N18 C78 C77 -179.8(3) . . . . ?
Co2 N18 C78 C77 7.4(4) . . . . ?
N17 C77 C78 N18 14.1(5) . . . . ?
C76 C77 C78 N18 -160.5(4) . . . . ?
N17 C77 C78 C79 -167.5(4) . . . . ?
C76 C77 C78 C79 17.9(7) . . . . ?
N18 C78 C79 C80 0.2(6) . . . . ?
C77 C78 C79 C80 -178.1(4) . . . . ?
C78 C79 C80 C81 -1.6(6) . . . . ?
C79 C80 C81 C82 1.0(6) . . . . ?
C78 N18 C82 C81 -2.5(6) . . . . ?
Co2 N18 C82 C81 169.5(3) . . . . ?
C80 C81 C82 N18 1.1(6) . . . . ?
C16S C11S C12S C13S 0.0 . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C11S 0.0 . . . . ?
C14S C15S C16S C17S -179.9(4) . . . . ?
C12S C11S C16S C15S 0.0 . . . . ?
C12S C11S C16S C17S 179.9(4) . . . . ?
