#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:15:03 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717293.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_7717293
loop_
_publ_author_name
'Kundu, Gargi'
'Pramanik, Debjit'
'Dash, Soumya Ranjan'
'Kumar, Ravi'
'Sangole, Mayur'
'Tothadi, Srinu'
'Ghosh, Aryya'
'Vanka, Kumar'
'Singh, Kirandeep'
'Sen, Sakya S.'
_publ_section_title
;
 Unprecedented C-F bond cleavage in perfluoronaphthalene during
 cobaltocene reduction.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17789
_journal_page_last               17793
_journal_paper_doi               10.1039/d4dt02791d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C84 H96 Co2 F4 N4, 3(C3 H7)'
_chemical_formula_sum            'C93 H117 Co2 F4 N4'
_chemical_formula_weight         1484.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                92.130(4)
_cell_angle_beta                 99.925(3)
_cell_angle_gamma                107.864(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0847(15)
_cell_length_b                   14.5294(16)
_cell_length_c                   21.074(2)
_cell_measurement_reflns_used    9083
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.25
_cell_measurement_theta_min      2.46
_cell_volume                     4024.6(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            252002
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.323
_diffrn_reflns_theta_min         1.947
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1040 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.9166. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.205
_refine_diff_density_min         -2.218
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         38853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0509
_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)+(0.0915P)²+2.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31558
_reflns_number_total             38853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02791d2.cif
_cod_data_source_block           mo_gk_octacobaltrepeat_0m
_cod_depositor_comments
'Adding full bibliography for 7717291--7717293.cif.'
_cod_original_cell_volume        4024.6(8)
_cod_database_code               7717293
_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_max   0.950
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Others
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(1)
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(1)
2.a Ternary CH refined with riding coordinates:
 C69(H69), C70(H70), C71(H71), C78(H78), C73(H73), C72(H72), C45(H45),
 C60(H60), C22(H22), C56(H56), C53(H53), C75(H75), C74(H74), C31(H31), C76(H76),
  C34(H34), C77(H77), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C95(H95A,H95B), C38(H38A,H38B), C21(H21A,H21B), C86(H86A,
 H86B), C89(H89A,H89B), C85(H85A,H85B), C88(H88A,H88B), C90(H90A,H90B),
 C91(H91A,H91B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C64(H64), C16(H16), C66(H66), C51(H51), C14(H14), C67(H67),
 C63(H63), C65(H65), C27(H27), C81(H81), C50(H50), C59(H59), C80(H80), C29(H29),
  C28(H28), C44(H44), C42(H42), C79(H79), C43(H43), C82(H82), C83(H83)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C55(H55A,H55B,H55C), C32(H32A,H32B,
 H32C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C36(H36A,
 H36B,H36C), C61(H61A,H61B,H61C), C35(H35A,H35B,H35C), C33(H33A,H33B,H33C),
 C62(H62A,H62B,H62C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C84(H84A,H84B,H84C), C87(H87A,H87B,H87C), C93(H93A,
 H93B,H93C), C92(H92A,H92B,H92C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.22197(2) 0.61825(2) 0.16778(2) 0.01163(4) Uani 1 1 d . . . . .
Co2 Co 0.56909(2) 0.33706(2) 0.49435(2) 0.01900(4) Uani 1 1 d . . . . .
F1 F 0.27819(5) 0.32359(5) 0.13384(3) 0.01234(11) Uani 1 1 d . . . . .
F2 F 0.56155(5) 0.64212(5) 0.17968(4) 0.01426(12) Uani 1 1 d . . . . .
F4 F 0.35294(6) 0.15452(5) 0.31264(4) 0.01740(14) Uani 1 1 d . . . . .
F3 F 0.67694(6) 0.42476(6) 0.30651(4) 0.01940(15) Uani 1 1 d . . . . .
N2 N 0.75874(7) 0.63909(7) 0.18183(5) 0.01241(15) Uani 1 1 d . . . . .
N1 N 0.81212(7) 0.59111(8) 0.27774(5) 0.01292(15) Uani 1 1 d . . . . .
N4 N 0.21858(7) 0.05024(7) 0.20207(5) 0.01423(16) Uani 1 1 d . . . . .
N3 N 0.14377(7) 0.15113(7) 0.15209(5) 0.01313(15) Uani 1 1 d . . . . .
C1 C 0.42406(7) 0.39690(7) 0.21261(5) 0.00967(15) Uani 1 1 d . . . . .
C48 C 0.70845(8) 0.62468(8) 0.11576(5) 0.01199(16) Uani 1 1 d . . . . .
C6 C 0.50293(8) 0.38323(8) 0.26271(5) 0.01082(15) Uani 1 1 d . . . . .
C8 C 0.62770(8) 0.52893(8) 0.23291(5) 0.01158(16) Uani 1 1 d . . . . .
C69 C 0.37082(9) 0.63789(8) 0.17900(7) 0.01661(19) Uani 1 1 d . . . . .
H69 H 0.419070 0.692066 0.161369 0.020 Uiso 1 1 calc R . . . .
C52 C 0.68278(8) 0.53418(9) 0.07991(5) 0.01332(17) Uani 1 1 d . . . . .
C2 C 0.34044(8) 0.31848(7) 0.18960(5) 0.01001(15) Uani 1 1 d . . . . .
C7 C 0.59941(8) 0.44558(8) 0.26865(5) 0.01265(16) Uani 1 1 d . . . . .
C70 C 0.35395(8) 0.53051(8) 0.16047(5) 0.01126(15) Uani 1 1 d . . . . .
H70 H 0.336089 0.516227 0.112332 0.014 Uiso 1 1 calc R . . . .
C13 C 0.05257(8) 0.25927(8) 0.10924(6) 0.01317(17) Uani 1 1 d . . . . .
C12 C 0.09197(8) 0.21934(8) 0.16358(5) 0.01294(16) Uani 1 1 d . . . . .
C49 C 0.68906(9) 0.70499(9) 0.08709(6) 0.01568(18) Uani 1 1 d . . . . .
C71 C 0.25797(8) 0.49590(8) 0.18946(6) 0.01354(17) Uani 1 1 d . . . . .
H71 H 0.208086 0.428872 0.179623 0.016 Uiso 1 1 calc R . . . .
C9 C 0.54026(8) 0.55028(8) 0.19798(5) 0.01091(15) Uani 1 1 d . . . . .
C37 C 0.72704(8) 0.58349(8) 0.23085(5) 0.01118(15) Uani 1 1 d . . . . .
C25 C 0.29566(9) 0.00508(8) 0.21653(6) 0.01423(17) Uani 1 1 d . . . . .
C10 C 0.44228(7) 0.49283(7) 0.18819(5) 0.00996(15) Uani 1 1 d . . . . .
C17 C 0.07485(9) 0.24025(10) 0.22569(6) 0.01724(19) Uani 1 1 d . . . . .
C4 C 0.38638(8) 0.22876(8) 0.27643(5) 0.01215(16) Uani 1 1 d . . . . .
C3 C 0.31645(8) 0.22661(7) 0.21687(5) 0.01099(15) Uani 1 1 d . . . . .
C15 C -0.02264(11) 0.34153(11) 0.17858(7) 0.0219(2) Uani 1 1 d . . . . .
H15 H -0.062097 0.382874 0.183770 0.026 Uiso 1 1 calc R . . . .
C30 C 0.36122(9) 0.00496(8) 0.17343(6) 0.01614(19) Uani 1 1 d . . . . .
C26 C 0.29748(10) -0.04469(8) 0.27272(6) 0.0183(2) Uani 1 1 d . . . . .
C64 C 0.11935(10) 0.59359(10) 0.08126(7) 0.0200(2) Uani 1 1 d . . . . .
H64 H 0.107225 0.543019 0.048047 0.024 Uiso 1 1 calc R . . . .
C78 C 0.48759(11) 0.24035(10) 0.41790(6) 0.0206(2) Uani 1 1 d . . . . .
H78 H 0.480769 0.169701 0.416326 0.025 Uiso 1 1 calc R . . . .
C16 C 0.01842(11) 0.30308(11) 0.23186(7) 0.0216(2) Uani 1 1 d . . . . .
H16 H 0.007909 0.319879 0.273497 0.026 Uiso 1 1 calc R . . . .
C66 C 0.06812(9) 0.58869(10) 0.13473(7) 0.0206(2) Uani 1 1 d . . . . .
H66 H 0.016859 0.533536 0.143707 0.025 Uiso 1 1 calc R . . . .
C73 C 0.33975(10) 0.64838(10) 0.23931(7) 0.0203(2) Uani 1 1 d . . . . .
H73 H 0.365827 0.706988 0.271515 0.024 Uiso 1 1 calc R . . . .
C72 C 0.26704(11) 0.55810(10) 0.24544(6) 0.0189(2) Uani 1 1 d . . . . .
H72 H 0.231276 0.540946 0.282529 0.023 Uiso 1 1 calc R . . . .
C51 C 0.63323(9) 0.52443(10) 0.01539(6) 0.0179(2) Uani 1 1 d . . . . .
H51 H 0.611759 0.462783 -0.008921 0.022 Uiso 1 1 calc R . . . .
C24 C 0.10976(10) 0.33256(10) 0.00990(6) 0.0192(2) Uani 1 1 d . . . . .
H24A H 0.054000 0.359512 -0.001859 0.029 Uiso 1 1 calc GR . . . .
H24B H 0.133587 0.318071 -0.029169 0.029 Uiso 1 1 calc GR . . . .
H24C H 0.165820 0.379915 0.039974 0.029 Uiso 1 1 calc GR . . . .
C14 C -0.00586(9) 0.31938(10) 0.11784(7) 0.0179(2) Uani 1 1 d . . . . .
H14 H -0.034500 0.345446 0.081460 0.021 Uiso 1 1 calc R . . . .
C67 C 0.10697(9) 0.68032(10) 0.17208(7) 0.0195(2) Uani 1 1 d . . . . .
H67 H 0.085030 0.697617 0.209645 0.023 Uiso 1 1 calc R . . . .
C63 C 0.18436(9) 0.74154(9) 0.14341(7) 0.0178(2) Uani 1 1 d . . . . .
H63 H 0.224298 0.806541 0.158857 0.021 Uiso 1 1 calc R . . . .
C65 C 0.19146(10) 0.68766(10) 0.08693(6) 0.0187(2) Uani 1 1 d . . . . .
H65 H 0.236739 0.711051 0.058258 0.022 Uiso 1 1 calc R . . . .
C45 C 0.73249(12) 0.73945(11) 0.33217(8) 0.0240(2) Uani 1 1 d . . . . .
H45 H 0.731021 0.721417 0.285672 0.029 Uiso 1 1 calc R . . . .
C94 C 0.77939(11) 0.67419(10) 0.37223(6) 0.0210(2) Uani 1 1 d . . . . .
C27 C 0.36810(12) -0.09416(10) 0.28531(7) 0.0242(3) Uani 1 1 d . . . . .
H27 H 0.370184 -0.128943 0.322536 0.029 Uiso 1 1 calc R . . . .
C5 C 0.47383(8) 0.30053(8) 0.30119(5) 0.01206(16) Uani 1 1 d . . . . .
C40 C 0.81745(9) 0.60529(9) 0.34587(5) 0.01480(18) Uani 1 1 d . . . . .
C39 C 0.90444(8) 0.63650(10) 0.25203(6) 0.01626(19) Uani 1 1 d . . . . .
H39A H 0.929659 0.586896 0.233601 0.020 Uiso 1 1 calc R . . . .
H39B H 0.959046 0.679891 0.285973 0.020 Uiso 1 1 calc R . . . .
C95 C 0.08111(9) 0.05247(9) 0.12400(6) 0.0180(2) Uani 1 1 d . . . . .
H95A H 0.095952 0.037216 0.081325 0.022 Uiso 1 1 calc R . . . .
H95B H 0.007705 0.044158 0.119191 0.022 Uiso 1 1 calc R . . . .
C81 C 0.61259(13) 0.38451(14) 0.59347(7) 0.0291(3) Uani 1 1 d . . . . .
H81 H 0.578964 0.414751 0.618911 0.035 Uiso 1 1 calc R . . . .
C60 C 0.91245(10) 0.48006(10) 0.35746(6) 0.0200(2) Uani 1 1 d . . . . .
H60 H 0.884407 0.467802 0.309884 0.024 Uiso 1 1 calc R . . . .
C11 C 0.23188(8) 0.14690(8) 0.19175(5) 0.01174(16) Uani 1 1 d . . . . .
C22 C 0.07204(9) 0.23903(9) 0.04233(6) 0.01511(18) Uani 1 1 d . . . . .
H22 H 0.126094 0.207038 0.047078 0.018 Uiso 1 1 calc R . . . .
C23 C -0.02392(11) 0.16937(11) -0.00134(7) 0.0247(3) Uani 1 1 d . . . . .
H23A H -0.047349 0.109245 0.019227 0.037 Uiso 1 1 calc GR . . . .
H23B H -0.008214 0.154348 -0.043276 0.037 Uiso 1 1 calc GR . . . .
H23C H -0.077394 0.200083 -0.007808 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.86752(8) 0.69379(9) 0.19965(6) 0.01633(19) Uani 1 1 d . . . . .
H38A H 0.878759 0.761499 0.216663 0.020 Uiso 1 1 calc R . . . .
H38B H 0.901781 0.694400 0.162328 0.020 Uiso 1 1 calc R . . . .
C50 C 0.64424(10) 0.69235(11) 0.02160(6) 0.0205(2) Uani 1 1 d . . . . .
H50 H 0.633711 0.746346 0.000887 0.025 Uiso 1 1 calc R . . . .
C56 C 0.71159(9) 0.44859(9) 0.10657(6) 0.01601(18) Uani 1 1 d . . . . .
H56 H 0.748816 0.468768 0.152300 0.019 Uiso 1 1 calc R . . . .
C59 C 0.61477(10) 0.60251(12) -0.01383(6) 0.0211(2) Uani 1 1 d . . . . .
H59 H 0.582048 0.594634 -0.057961 0.025 Uiso 1 1 calc R . . . .
C41 C 0.86875(10) 0.55254(10) 0.38549(6) 0.0180(2) Uani 1 1 d . . . . .
C53 C 0.71546(10) 0.80306(10) 0.12537(8) 0.0210(2) Uani 1 1 d . . . . .
H53 H 0.732963 0.794056 0.172271 0.025 Uiso 1 1 calc R . . . .
C75 C 0.54721(12) 0.40033(10) 0.41190(6) 0.0224(2) Uani 1 1 d . . . . .
H75 H 0.590585 0.466316 0.404615 0.027 Uiso 1 1 calc R . . . .
C74 C 0.53470(9) 0.30659(9) 0.36979(6) 0.01529(18) Uani 1 1 d . . . . .
H74 H 0.603091 0.301004 0.367568 0.018 Uiso 1 1 calc R . . . .
C80 C 0.68804(13) 0.43245(13) 0.55870(8) 0.0301(3) Uani 1 1 d . . . . .
H80 H 0.712485 0.500519 0.555892 0.036 Uiso 1 1 calc R . . . .
C31 C 0.22471(12) -0.04512(9) 0.31849(7) 0.0222(2) Uani 1 1 d . . . . .
H31 H 0.193042 0.006475 0.307117 0.027 Uiso 1 1 calc R . . . .
C29 C 0.43265(10) -0.04397(10) 0.18908(8) 0.0224(2) Uani 1 1 d . . . . .
H29 H 0.479662 -0.043283 0.161597 0.027 Uiso 1 1 calc R . . . .
C76 C 0.46352(13) 0.38380(13) 0.44506(7) 0.0288(3) Uani 1 1 d . . . . .
H76 H 0.435596 0.433882 0.461005 0.035 Uiso 1 1 calc R . . . .
C34 C 0.35517(10) 0.05072(9) 0.11005(6) 0.0184(2) Uani 1 1 d . . . . .
H34 H 0.299024 0.079974 0.106570 0.022 Uiso 1 1 calc R . . . .
C77 C 0.42619(11) 0.28182(14) 0.44920(7) 0.0276(3) Uani 1 1 d . . . . .
H77 H 0.366866 0.246122 0.468515 0.033 Uiso 1 1 calc R . . . .
C28 C 0.43564(12) -0.09343(11) 0.24420(8) 0.0263(3) Uani 1 1 d . . . . .
H28 H 0.483965 -0.126847 0.253822 0.032 Uiso 1 1 calc R . . . .
C55 C 0.80879(13) 0.87705(12) 0.10735(11) 0.0320(3) Uani 1 1 d . . . . .
H55A H 0.866152 0.851435 0.114026 0.048 Uiso 1 1 calc GR . . . .
H55B H 0.826720 0.938226 0.134719 0.048 Uiso 1 1 calc GR . . . .
H55C H 0.792974 0.888666 0.061813 0.048 Uiso 1 1 calc GR . . . .
C32 C 0.13868(14) -0.14254(11) 0.31025(8) 0.0300(3) Uani 1 1 d . . . . .
H32A H 0.103866 -0.157100 0.264847 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.090066 -0.138514 0.337531 0.045 Uiso 1 1 calc GR . . . .
H32C H 0.167201 -0.194180 0.323132 0.045 Uiso 1 1 calc GR . . . .
C44 C 0.79112(14) 0.68572(13) 0.43990(7) 0.0300(3) Uani 1 1 d . . . . .
H44 H 0.763929 0.729730 0.459031 0.036 Uiso 1 1 calc R . . . .
C58 C 0.78326(11) 0.42191(12) 0.06744(8) 0.0245(3) Uani 1 1 d . . . . .
H58A H 0.749397 0.405080 0.021927 0.037 Uiso 1 1 calc GR . . . .
H58B H 0.800883 0.366195 0.084501 0.037 Uiso 1 1 calc GR . . . .
H58C H 0.845292 0.477410 0.070877 0.037 Uiso 1 1 calc GR . . . .
C57 C 0.61800(11) 0.36017(10) 0.10658(8) 0.0231(2) Uani 1 1 d . . . . .
H57A H 0.573448 0.378010 0.132268 0.035 Uiso 1 1 calc GR . . . .
H57B H 0.639665 0.307517 0.125428 0.035 Uiso 1 1 calc GR . . . .
H57C H 0.581030 0.338464 0.062036 0.035 Uiso 1 1 calc GR . . . .
C42 C 0.88085(13) 0.56917(12) 0.45231(6) 0.0266(3) Uani 1 1 d . . . . .
H42 H 0.916625 0.535325 0.479732 0.032 Uiso 1 1 calc R . . . .
C79 C 0.72124(12) 0.36144(15) 0.52856(8) 0.0309(3) Uani 1 1 d . . . . .
H79 H 0.772446 0.373564 0.503064 0.037 Uiso 1 1 calc R . . . .
C18 C 0.10860(12) 0.19458(14) 0.28528(7) 0.0266(3) Uani 1 1 d . . . . .
H18 H 0.148552 0.153017 0.272671 0.032 Uiso 1 1 calc R . . . .
C21 C 0.11381(9) -0.01049(9) 0.17406(7) 0.0187(2) Uani 1 1 d . . . . .
H21A H 0.070461 -0.022355 0.207160 0.022 Uiso 1 1 calc R . . . .
H21B H 0.112033 -0.073527 0.153496 0.022 Uiso 1 1 calc R . . . .
C43 C 0.84161(16) 0.63420(13) 0.47947(7) 0.0330(3) Uani 1 1 d . . . . .
H43 H 0.849193 0.643611 0.525142 0.040 Uiso 1 1 calc R . . . .
C54 C 0.62572(13) 0.84349(12) 0.11641(10) 0.0296(3) Uani 1 1 d . . . . .
H54A H 0.608671 0.855386 0.071038 0.044 Uiso 1 1 calc GR . . . .
H54B H 0.644507 0.904546 0.144038 0.044 Uiso 1 1 calc GR . . . .
H54C H 0.566719 0.796333 0.128437 0.044 Uiso 1 1 calc GR . . . .
C82 C 0.59626(14) 0.28400(14) 0.58363(8) 0.0315(3) Uani 1 1 d . . . . .
H82 H 0.548653 0.234383 0.600608 0.038 Uiso 1 1 calc R . . . .
C83 C 0.66362(15) 0.26971(15) 0.54377(9) 0.0337(3) Uani 1 1 d . . . . .
H83 H 0.668872 0.208839 0.529807 0.040 Uiso 1 1 calc R . . . .
C36 C 0.45313(13) 0.13209(12) 0.10863(9) 0.0301(3) Uani 1 1 d . . . . .
H36A H 0.465722 0.181992 0.144425 0.045 Uiso 1 1 calc GR . . . .
H36B H 0.446781 0.160914 0.067437 0.045 Uiso 1 1 calc GR . . . .
H36C H 0.509945 0.105738 0.113131 0.045 Uiso 1 1 calc GR . . . .
C61 C 0.88187(12) 0.38244(12) 0.38660(8) 0.0264(3) Uani 1 1 d . . . . .
H61A H 0.914519 0.391219 0.432382 0.040 Uiso 1 1 calc GR . . . .
H61B H 0.903709 0.335317 0.363318 0.040 Uiso 1 1 calc GR . . . .
H61C H 0.807860 0.358452 0.382716 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.32849(16) -0.02629(13) 0.05237(8) 0.0321(3) Uani 1 1 d . . . . .
H35A H 0.381828 -0.057022 0.054922 0.048 Uiso 1 1 calc GR . . . .
H35B H 0.323207 0.004638 0.011941 0.048 Uiso 1 1 calc GR . . . .
H35C H 0.263386 -0.075665 0.053402 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.27887(15) -0.02165(12) 0.38948(8) 0.0320(3) Uani 1 1 d . . . . .
H33A H 0.308351 -0.072594 0.402539 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.229892 -0.018344 0.416644 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.333025 0.041012 0.394675 0.048 Uiso 1 1 calc GR . . . .
C62 C 1.02884(11) 0.52138(14) 0.36687(9) 0.0306(3) Uani 1 1 d . . . . .
H62A H 1.047559 0.580352 0.344487 0.046 Uiso 1 1 calc GR . . . .
H62B H 1.055086 0.473019 0.348964 0.046 Uiso 1 1 calc GR . . . .
H62C H 1.058096 0.537117 0.413148 0.046 Uiso 1 1 calc GR . . . .
C46 C 0.79832(17) 0.84659(13) 0.34859(11) 0.0376(4) Uani 1 1 d . . . . .
H46A H 0.800556 0.866695 0.393871 0.056 Uiso 1 1 calc GR . . . .
H46B H 0.768933 0.887042 0.320386 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.867417 0.854283 0.341955 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.62246(14) 0.72365(16) 0.33995(10) 0.0361(4) Uani 1 1 d . . . . .
H47A H 0.582118 0.655385 0.327248 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.593607 0.765066 0.312335 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.621363 0.740414 0.385234 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.17893(19) 0.2726(2) 0.33862(9) 0.0492(6) Uani 1 1 d . . . . .
H20A H 0.236426 0.313476 0.321470 0.074 Uiso 1 1 calc GR . . . .
H20B H 0.204258 0.241238 0.375174 0.074 Uiso 1 1 calc GR . . . .
H20C H 0.140928 0.312994 0.353202 0.074 Uiso 1 1 calc GR . . . .
C19 C 0.01581(19) 0.1282(2) 0.30870(13) 0.0549(7) Uani 1 1 d . . . . .
H19A H -0.024272 0.167235 0.322151 0.082 Uiso 1 1 calc GR . . . .
H19B H 0.038848 0.095834 0.345460 0.082 Uiso 1 1 calc GR . . . .
H19C H -0.026268 0.079218 0.273423 0.082 Uiso 1 1 calc GR . . . .
C84 C -0.0980(2) 0.1724(2) 0.49983(16) 0.0564(6) Uani 1 1 d . . . . .
H84A H -0.110223 0.217588 0.468414 0.085 Uiso 1 1 calc GR . . . .
H84B H -0.056550 0.209289 0.540390 0.085 Uiso 1 1 calc GR . . . .
H84C H -0.163195 0.130743 0.508026 0.085 Uiso 1 1 calc GR . . . .
C86 C -0.0310(2) 0.0292(2) 0.51152(11) 0.0469(5) Uani 1 1 d . . . . .
H86A H -0.099606 -0.015918 0.512114 0.056 Uiso 1 1 calc R . . . .
H86B H 0.000801 0.056345 0.556713 0.056 Uiso 1 1 calc R . . . .
C89 C 0.6341(3) 0.08279(19) 0.3572(2) 0.0764(12) Uani 1 1 d . . . . .
H89A H 0.665174 0.144482 0.385471 0.092 Uiso 1 1 calc R . . . .
H89B H 0.562927 0.077866 0.338790 0.092 Uiso 1 1 calc R . . . .
C85 C -0.0429(2) 0.1105(2) 0.47322(13) 0.0556(6) Uani 1 1 d . . . . .
H85A H -0.079862 0.082899 0.428913 0.067 Uiso 1 1 calc R . . . .
H85B H 0.025545 0.153020 0.469648 0.067 Uiso 1 1 calc R . . . .
C88 C 0.6349(3) -0.0016(2) 0.3972(2) 0.0723(11) Uani 1 1 d . . . . .
H88A H 0.607338 -0.063079 0.368509 0.087 Uiso 1 1 calc R . . . .
H88B H 0.705765 0.005328 0.417640 0.087 Uiso 1 1 calc R . . . .
C90 C 0.6926(2) 0.0843(2) 0.3021(2) 0.0856(15) Uani 1 1 d . . . . .
H90A H 0.664397 0.020264 0.276208 0.103 Uiso 1 1 calc R . . . .
H90B H 0.764460 0.092895 0.321151 0.103 Uiso 1 1 calc R . . . .
C91 C 0.6897(3) 0.1634(2) 0.2565(3) 0.104(2) Uani 1 1 d . . . . .
H91A H 0.728223 0.227992 0.279976 0.125 Uiso 1 1 calc R . . A 2
H91B H 0.618463 0.161573 0.241669 0.125 Uiso 1 1 calc R . . A 2
C87 C 0.5775(4) -0.0056(3) 0.4447(2) 0.0984(17) Uani 1 1 d . . . . .
H87A H 0.505767 -0.020363 0.424456 0.148 Uiso 1 1 calc GR . . . .
H87B H 0.600885 0.057142 0.470891 0.148 Uiso 1 1 calc GR . . . .
H87C H 0.585170 -0.056550 0.472466 0.148 Uiso 1 1 calc GR . . . .
C93 C 0.7558(6) 0.1973(7) 0.2330(4) 0.031(2) Uani 0.212(10) 1 d . . P B 1
H93A H 0.819262 0.208827 0.264328 0.046 Uiso 0.212(10) 1 calc GR . P B 1
H93B H 0.751585 0.259190 0.217899 0.046 Uiso 0.212(10) 1 calc GR . P B 1
H93C H 0.754434 0.153556 0.196037 0.046 Uiso 0.212(10) 1 calc GR . P B 1
C92 C 0.7415(3) 0.1465(4) 0.1910(3) 0.092(3) Uani 0.788(10) 1 d . . P B 2
H92A H 0.801999 0.127185 0.205163 0.139 Uiso 0.788(10) 1 calc GR . P B 2
H92B H 0.760572 0.207261 0.170478 0.139 Uiso 0.788(10) 1 calc GR . P B 2
H92C H 0.691522 0.095519 0.159837 0.139 Uiso 0.788(10) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
C69 Co1 C71 67.06(5) . . ?
C69 Co1 C64 126.70(6) . . ?
C69 Co1 C66 167.01(6) . . ?
C69 Co1 C67 147.57(5) . . ?
C69 Co1 C63 113.14(5) . . ?
C69 Co1 C65 103.84(5) . . ?
C71 Co1 C64 110.90(5) . . ?
C71 Co1 C66 112.00(5) . . ?
C71 Co1 C67 140.51(5) . . ?
C71 Co1 C63 178.64(5) . . ?
C71 Co1 C65 138.09(5) . . ?
C64 Co1 C67 67.57(5) . . ?
C64 Co1 C63 67.86(5) . . ?
C66 Co1 C64 40.60(6) . . ?
C66 Co1 C67 39.97(5) . . ?
C66 Co1 C63 67.47(5) . . ?
C73 Co1 C69 42.34(6) . . ?
C73 Co1 C71 69.27(5) . . ?
C73 Co1 C64 168.74(6) . . ?
C73 Co1 C66 150.50(6) . . ?
C73 Co1 C72 42.20(6) . . ?
C73 Co1 C67 119.95(5) . . ?
C73 Co1 C63 111.83(5) . . ?
C73 Co1 C65 132.31(6) . . ?
C72 Co1 C69 70.11(5) . . ?
C72 Co1 C71 41.38(5) . . ?
C72 Co1 C64 144.52(6) . . ?
C72 Co1 C66 118.42(6) . . ?
C72 Co1 C67 116.96(5) . . ?
C72 Co1 C63 139.98(5) . . ?
C72 Co1 C65 173.84(6) . . ?
C63 Co1 C67 39.81(5) . . ?
C65 Co1 C64 40.17(6) . . ?
C65 Co1 C66 67.74(6) . . ?
C65 Co1 C67 67.43(5) . . ?
C65 Co1 C63 40.59(5) . . ?
C78 Co2 C81 153.39(6) . . ?
C78 Co2 C80 162.26(7) . . ?
C78 Co2 C79 123.17(7) . . ?
C78 Co2 C82 117.83(7) . . ?
C78 Co2 C83 104.37(7) . . ?
C75 Co2 C78 67.10(5) . . ?
C75 Co2 C81 135.60(7) . . ?
C75 Co2 C80 108.62(7) . . ?
C75 Co2 C79 110.93(7) . . ?
C75 Co2 C82 174.97(7) . . ?
C75 Co2 C83 141.34(8) . . ?
C80 Co2 C81 39.84(7) . . ?
C80 Co2 C82 67.03(7) . . ?
C76 Co2 C78 69.58(6) . . ?
C76 Co2 C81 115.88(7) . . ?
C76 Co2 C75 42.14(7) . . ?
C76 Co2 C80 119.72(8) . . ?
C76 Co2 C79 147.45(8) . . ?
C76 Co2 C82 137.12(8) . . ?
C76 Co2 C83 171.98(8) . . ?
C77 Co2 C78 41.78(7) . . ?
C77 Co2 C81 123.50(7) . . ?
C77 Co2 C75 70.09(7) . . ?
C77 Co2 C80 154.97(8) . . ?
C77 Co2 C76 42.30(8) . . ?
C77 Co2 C79 164.28(8) . . ?
C77 Co2 C82 112.65(7) . . ?
C77 Co2 C83 129.68(8) . . ?
C79 Co2 C81 67.51(7) . . ?
C79 Co2 C80 40.65(8) . . ?
C79 Co2 C82 67.68(7) . . ?
C82 Co2 C81 39.40(8) . . ?
C83 Co2 C81 67.07(7) . . ?
C83 Co2 C80 67.59(8) . . ?
C83 Co2 C79 40.24(8) . . ?
C83 Co2 C82 40.36(8) . . ?
C48 N2 C38 120.01(9) . . ?
C37 N2 C48 126.41(9) . . ?
C37 N2 C38 110.54(9) . . ?
C37 N1 C40 124.75(9) . . ?
C37 N1 C39 109.39(9) . . ?
C40 N1 C39 118.04(9) . . ?
C25 N4 C21 119.11(9) . . ?
C11 N4 C25 127.38(10) . . ?
C11 N4 C21 110.42(9) . . ?
C12 N3 C95 117.52(9) . . ?
C11 N3 C12 124.54(9) . . ?
C11 N3 C95 109.28(9) . . ?
C6 C1 C10 117.84(9) . . ?
C2 C1 C6 117.81(9) . . ?
C2 C1 C10 124.28(9) . . ?
C52 C48 N2 120.70(10) . . ?
C52 C48 C49 121.31(10) . . ?
C49 C48 N2 117.95(10) . . ?
C1 C6 C5 117.69(9) . . ?
C7 C6 C1 117.82(9) . . ?
C7 C6 C5 124.43(9) . . ?
C7 C8 C9 112.35(9) . . ?
C37 C8 C7 124.87(10) . . ?
C37 C8 C9 122.77(10) . . ?
C70 C69 Co1 92.95(7) . . ?
C73 C69 Co1 67.60(7) . . ?
C73 C69 C70 109.48(10) . . ?
C48 C52 C56 123.26(10) . . ?
C51 C52 C48 118.05(11) . . ?
C51 C52 C56 118.60(11) . . ?
F1 C2 C1 118.29(9) . . ?
F1 C2 C3 116.44(9) . . ?
C1 C2 C3 125.07(9) . . ?
F3 C7 C6 118.98(10) . . ?
F3 C7 C8 116.10(9) . . ?
C6 C7 C8 124.68(10) . . ?
C69 C70 C71 93.57(9) . . ?
C69 C70 C10 115.61(9) . . ?
C71 C70 C10 116.58(9) . . ?
C12 C13 C22 121.93(10) . . ?
C14 C13 C12 118.50(11) . . ?
C14 C13 C22 119.57(10) . . ?
C13 C12 N3 116.98(10) . . ?
C13 C12 C17 121.30(10) . . ?
C17 C12 N3 121.56(10) . . ?
C48 C49 C53 121.93(11) . . ?
C50 C49 C48 118.10(12) . . ?
C50 C49 C53 119.97(11) . . ?
C70 C71 Co1 91.28(7) . . ?
C72 C71 Co1 67.20(7) . . ?
C72 C71 C70 110.17(10) . . ?
F2 C9 C8 114.01(9) . . ?
C10 C9 F2 118.91(9) . . ?
C10 C9 C8 126.73(10) . . ?
N2 C37 N1 108.07(9) . . ?
N2 C37 C8 126.28(9) . . ?
N1 C37 C8 125.65(10) . . ?
C30 C25 N4 120.37(10) . . ?
C30 C25 C26 122.19(11) . . ?
C26 C25 N4 117.27(11) . . ?
C1 C10 C70 121.70(9) . . ?
C9 C10 C1 116.15(9) . . ?
C9 C10 C70 121.74(9) . . ?
C12 C17 C18 124.10(11) . . ?
C16 C17 C12 117.82(12) . . ?
C16 C17 C18 117.98(11) . . ?
F4 C4 C3 114.41(9) . . ?
C5 C4 F4 118.57(9) . . ?
C5 C4 C3 126.67(10) . . ?
C2 C3 C4 112.28(9) . . ?
C11 C3 C2 124.10(9) . . ?
C11 C3 C4 123.48(10) . . ?
C14 C15 C16 119.75(12) . . ?
C25 C30 C34 123.29(11) . . ?
C29 C30 C25 117.67(12) . . ?
C29 C30 C34 118.97(12) . . ?
C25 C26 C31 121.55(12) . . ?
C27 C26 C25 117.94(13) . . ?
C27 C26 C31 120.51(12) . . ?
C66 C64 Co1 69.56(7) . . ?
C65 C64 Co1 69.72(7) . . ?
C65 C64 C66 107.50(11) . . ?
C74 C78 Co2 92.48(8) . . ?
C77 C78 Co2 67.23(8) . . ?
C77 C78 C74 110.47(13) . . ?
C15 C16 C17 121.57(12) . . ?
C64 C66 Co1 69.84(7) . . ?
C67 C66 Co1 71.24(7) . . ?
C67 C66 C64 108.39(12) . . ?
C69 C73 Co1 70.06(7) . . ?
C72 C73 Co1 69.61(7) . . ?
C72 C73 C69 106.56(10) . . ?
C71 C72 Co1 71.43(7) . . ?
C73 C72 Co1 68.19(7) . . ?
C73 C72 C71 106.38(11) . . ?
C59 C51 C52 121.46(12) . . ?
C15 C14 C13 121.01(12) . . ?
C66 C67 Co1 68.79(7) . . ?
C63 C67 Co1 69.40(7) . . ?
C63 C67 C66 108.01(12) . . ?
C67 C63 Co1 70.79(7) . . ?
C67 C63 C65 107.78(11) . . ?
C65 C63 Co1 69.12(7) . . ?
C64 C65 Co1 70.11(8) . . ?
C64 C65 C63 108.30(12) . . ?
C63 C65 Co1 70.28(7) . . ?
C94 C45 C46 110.79(14) . . ?
C94 C45 C47 111.49(14) . . ?
C47 C45 C46 111.70(14) . . ?
C40 C94 C45 123.82(12) . . ?
C44 C94 C45 118.82(13) . . ?
C44 C94 C40 117.27(14) . . ?
C28 C27 C26 121.00(13) . . ?
C6 C5 C74 118.88(9) . . ?
C4 C5 C6 116.76(9) . . ?
C4 C5 C74 123.80(10) . . ?
C94 C40 N1 121.16(11) . . ?
C41 C40 N1 116.94(11) . . ?
C41 C40 C94 121.75(11) . . ?
N1 C39 C38 102.55(9) . . ?
N3 C95 C21 102.32(9) . . ?
C80 C81 Co2 68.37(9) . . ?
C82 C81 Co2 69.52(9) . . ?
C82 C81 C80 107.82(16) . . ?
C41 C60 C61 112.10(12) . . ?
C41 C60 C62 111.13(12) . . ?
C61 C60 C62 109.96(12) . . ?
N4 C11 N3 107.82(9) . . ?
N4 C11 C3 127.08(10) . . ?
C3 C11 N3 125.10(10) . . ?
C13 C22 C24 111.95(10) . . ?
C13 C22 C23 111.11(11) . . ?
C24 C22 C23 109.62(11) . . ?
N2 C38 C39 102.09(9) . . ?
C59 C50 C49 121.27(12) . . ?
C52 C56 C58 109.85(11) . . ?
C52 C56 C57 112.04(10) . . ?
C57 C56 C58 110.37(11) . . ?
C51 C59 C50 119.67(11) . . ?
C40 C41 C60 122.05(11) . . ?
C42 C41 C40 118.40(13) . . ?
C42 C41 C60 119.54(12) . . ?
C49 C53 C55 111.26(12) . . ?
C49 C53 C54 112.17(12) . . ?
C54 C53 C55 109.86(12) . . ?
C74 C75 Co2 91.99(8) . . ?
C76 C75 Co2 67.28(8) . . ?
C76 C75 C74 109.04(12) . . ?
C78 C74 C5 119.52(10) . . ?
C78 C74 C75 93.61(10) . . ?
C5 C74 C75 113.41(10) . . ?
C81 C80 Co2 71.80(9) . . ?
C81 C80 C79 108.58(16) . . ?
C79 C80 Co2 69.69(9) . . ?
C26 C31 C32 111.52(12) . . ?
C26 C31 C33 112.52(13) . . ?
C33 C31 C32 109.69(12) . . ?
C28 C29 C30 120.96(14) . . ?
C75 C76 Co2 70.58(8) . . ?
C77 C76 Co2 68.87(9) . . ?
C77 C76 C75 106.56(13) . . ?
C30 C34 C36 111.21(11) . . ?
C30 C34 C35 110.90(12) . . ?
C36 C34 C35 111.49(13) . . ?
C78 C77 Co2 70.99(8) . . ?
C76 C77 Co2 68.83(9) . . ?
C76 C77 C78 106.29(13) . . ?
C29 C28 C27 120.19(13) . . ?
C43 C44 C94 121.46(15) . . ?
C43 C42 C41 121.08(15) . . ?
C80 C79 Co2 69.66(9) . . ?
C83 C79 Co2 69.80(10) . . ?
C83 C79 C80 107.09(15) . . ?
C17 C18 C20 111.00(16) . . ?
C17 C18 C19 110.43(14) . . ?
C20 C18 C19 112.31(19) . . ?
N4 C21 C95 101.70(9) . . ?
C42 C43 C44 119.97(13) . . ?
C81 C82 Co2 71.08(9) . . ?
C81 C82 C83 108.08(16) . . ?
C83 C82 Co2 68.82(9) . . ?
C79 C83 Co2 69.96(10) . . ?
C79 C83 C82 108.40(16) . . ?
C82 C83 Co2 70.82(10) . . ?
C85 C86 C86 116.7(3) . 2_556 ?
C88 C89 C90 111.7(3) . . ?
C86 C85 C84 115.9(2) . . ?
C87 C88 C89 111.5(3) . . ?
C89 C90 C91 115.1(3) . . ?
C90 C91 C92 110.4(4) . . ?
C93 C91 C90 120.6(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
Co1 C69 1.9975(12) . ?
Co1 C71 2.0394(11) . ?
Co1 C64 2.0657(13) . ?
Co1 C66 2.0620(13) . ?
Co1 C73 1.9645(13) . ?
Co1 C72 1.9833(13) . ?
Co1 C67 2.0943(12) . ?
Co1 C63 2.0760(12) . ?
Co1 C65 2.0606(13) . ?
Co2 C78 2.0230(13) . ?
Co2 C81 2.0991(15) . ?
Co2 C75 2.0166(14) . ?
Co2 C80 2.0540(15) . ?
Co2 C76 1.9725(16) . ?
Co2 C77 1.9729(15) . ?
Co2 C79 2.0544(16) . ?
Co2 C82 2.0789(16) . ?
Co2 C83 2.0524(17) . ?
F1 C2 1.3589(12) . ?
F2 C9 1.3610(13) . ?
F4 C4 1.3569(13) . ?
F3 C7 1.3568(13) . ?
N2 C48 1.4253(14) . ?
N2 C37 1.3852(14) . ?
N2 C38 1.4671(15) . ?
N1 C37 1.3881(14) . ?
N1 C40 1.4286(15) . ?
N1 C39 1.4706(15) . ?
N4 C25 1.4282(15) . ?
N4 C11 1.3893(14) . ?
N4 C21 1.4720(15) . ?
N3 C12 1.4351(15) . ?
N3 C95 1.4714(15) . ?
N3 C11 1.3912(14) . ?
C1 C6 1.4610(14) . ?
C1 C2 1.3636(14) . ?
C1 C10 1.4673(15) . ?
C48 C52 1.4038(16) . ?
C48 C49 1.4116(16) . ?
C6 C7 1.3641(15) . ?
C6 C5 1.4677(15) . ?
C8 C7 1.4379(15) . ?
C8 C9 1.4470(15) . ?
C8 C37 1.3896(14) . ?
C69 C70 1.5292(16) . ?
C69 C73 1.431(2) . ?
C52 C51 1.3978(16) . ?
C52 C56 1.5198(17) . ?
C2 C3 1.4400(15) . ?
C70 C71 1.5310(15) . ?
C70 C10 1.5426(15) . ?
C13 C12 1.4084(16) . ?
C13 C14 1.3977(16) . ?
C13 C22 1.5173(17) . ?
C12 C17 1.4098(16) . ?
C49 C50 1.3952(18) . ?
C49 C53 1.5184(19) . ?
C71 C72 1.4222(17) . ?
C9 C10 1.3513(14) . ?
C25 C30 1.4027(18) . ?
C25 C26 1.4108(17) . ?
C17 C16 1.3978(18) . ?
C17 C18 1.514(2) . ?
C4 C3 1.4486(15) . ?
C4 C5 1.3515(15) . ?
C3 C11 1.3897(15) . ?
C15 C16 1.389(2) . ?
C15 C14 1.3851(19) . ?
C30 C29 1.4030(18) . ?
C30 C34 1.5150(18) . ?
C26 C27 1.3922(19) . ?
C26 C31 1.522(2) . ?
C64 C66 1.432(2) . ?
C64 C65 1.417(2) . ?
C78 C74 1.5190(18) . ?
C78 C77 1.426(2) . ?
C66 C67 1.4207(19) . ?
C73 C72 1.421(2) . ?
C51 C59 1.383(2) . ?
C24 C22 1.5320(19) . ?
C67 C63 1.4200(19) . ?
C63 C65 1.4349(19) . ?
C45 C94 1.517(2) . ?
C45 C46 1.538(2) . ?
C45 C47 1.534(2) . ?
C94 C40 1.4102(18) . ?
C94 C44 1.405(2) . ?
C27 C28 1.391(3) . ?
C5 C74 1.5330(16) . ?
C40 C41 1.4093(18) . ?
C39 C38 1.5225(17) . ?
C95 C21 1.5247(18) . ?
C81 C80 1.416(3) . ?
C81 C82 1.408(3) . ?
C60 C41 1.521(2) . ?
C60 C61 1.535(2) . ?
C60 C62 1.537(2) . ?
C22 C23 1.5364(18) . ?
C50 C59 1.386(2) . ?
C56 C58 1.5339(18) . ?
C56 C57 1.5327(19) . ?
C41 C42 1.3919(18) . ?
C53 C55 1.537(2) . ?
C53 C54 1.536(2) . ?
C75 C74 1.5435(19) . ?
C75 C76 1.435(2) . ?
C80 C79 1.427(3) . ?
C31 C32 1.536(2) . ?
C31 C33 1.532(2) . ?
C29 C28 1.390(2) . ?
C76 C77 1.424(3) . ?
C34 C36 1.523(2) . ?
C34 C35 1.534(2) . ?
C44 C43 1.389(3) . ?
C42 C43 1.384(3) . ?
C79 C83 1.413(3) . ?
C18 C20 1.537(3) . ?
C18 C19 1.538(3) . ?
C82 C83 1.425(3) . ?
C84 C85 1.506(4) . ?
C86 C86 1.511(5) 2_556 ?
C86 C85 1.491(4) . ?
C89 C88 1.515(5) . ?
C89 C90 1.533(7) . ?
C88 C87 1.383(7) . ?
C90 C91 1.531(5) . ?
C91 C93 1.118(10) . ?
C91 C92 1.711(9) . ?
