data_CRYSTALS_cif _audit_creation_date 07-03-26 _audit_creation_method CRYSTALS_ver_12.84 _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 14.7910(10) _cell_length_b 21.016(2) _cell_length_c 24.5521(18) _cell_angle_alpha 90 _cell_angle_beta 98.344(8) _cell_angle_gamma 90 _cell_volume 7551.2(11) _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall '-P 2yn ' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403 -0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Ag -0.8971 1.1015 19.2808 0.6446 16.6885 7.4726 4.8045 24.6605 1.0463 99.8156 5.1790 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C75.75 H61.50 Ag2 B2 Cl1.50 F8 N4 O1 P2 # Dc = 1.36 Fooo = 3130.00 Mu = 6.78 M = 1548.32 # Found Formula = C75.75 H60.50 Ag2 B2 Cl1.50 F8 N4 O1 P2 # Dc = 1.36 FOOO = 3130.00 Mu = 6.78 M = 1547.31 _chemical_formula_sum 'C75.75 H61.50 Ag2 B2 Cl1.50 F8 N4 O1 P2' _chemical_formula_moiety 'C75.75 H61.50 Ag2 B2 Cl1.50 F8 N4 O1 P2' _chemical_compound_source ? _chemical_formula_weight 1548.32 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 3 _cell_measurement_theta_max 24 _cell_measurement_temperature 180 _exptl_crystal_description 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_min 0.15 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 3130 _exptl_absorpt_coefficient_mu 0.678 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38] ; _exptl_absorpt_correction_T_min 0.82 _exptl_absorpt_correction_T_max 0.90 _diffrn_measurement_device_type 'Stoe IPDS' _diffrn_radiation_monochromator 'graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'IPDS (Stoe & Cie, 1996)' _computing_cell_refinement 'IPDS (Stoe & Cie, 1996)' _computing_data_reduction 'XRED (Stoe & Cie 1996)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 180 _diffrn_reflns_number 75514 _reflns_number_total 13886 _diffrn_reflns_av_R_equivalents 0.100 # Number of reflections with Friedels Law is 13886 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 14878 _diffrn_reflns_theta_min 2.112 _diffrn_reflns_theta_max 26.021 _diffrn_measured_fraction_theta_max 0.935 _diffrn_reflns_theta_full 25.241 _diffrn_measured_fraction_theta_full 0.942 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 30 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.65 _refine_diff_density_max 1.76 _refine_ls_number_reflns 4444 _refine_ls_number_restraints 3 _refine_ls_number_parameters 442 #_refine_ls_R_factor_ref 0.0779 _refine_ls_wR_factor_ref 0.0876 _refine_ls_goodness_of_fit_ref 1.0871 #_reflns_number_all 13835 _refine_ls_R_factor_all 0.1741 _refine_ls_wR_factor_all 0.1282 # The I/u(I) cutoff below was used for refinement as # well as the _gt R-factors: _reflns_threshold_expression I>3.0\s(I) _reflns_number_gt 4444 _refine_ls_R_factor_gt 0.0779 _refine_ls_wR_factor_gt 0.0876 _refine_ls_shift/su_max 0.000461 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration '.' _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 4.86 -1.08 3.89 ; # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; ; _publ_contact_author_name 'Adrien Kaeser' _publ_contact_author_address ; Laboratoire de Chimie de Coordination du CNRS (UPR 8241), Universit\'e de Toulouse (UPS, INP), 205 Route de Narbonne, 31077 Toulouse, France ; _publ_contact_author_phone '+33 (0)3 68 85 27 63' _publ_contact_author_fax '' _publ_contact_author_email 'nierengarten@unistra.fr' _publ_requested_journal 'Inorg. Chem.' _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name '' _publ_section_title # Title of paper - generally just the systematic or trivial name ; Heteroleptic silver(I) complexes prepared from phenanthroline and bis-phosphine ligands ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Adrien Kaeser' # Author 1 ; Laboratoire de Chimie de Coordination du CNRS (UPR 8241), Universit\'e de Toulouse (UPS, INP), 205 Route de Narbonne, 31077 Toulouse, France ; ; ? # Footnote for author 1 ; 'B\'eatrice Delavaux-Nicot' # Author 2 ; Laboratoire de Chimie de Coordination du CNRS (UPR 8241), Universit\'e de Toulouse (UPS, INP), 205 Route de Narbonne, 31077 Toulouse, France ; ; ? # Footnote 2 ; 'Carine Duhayon' # Author 2 ; Laboratoire de Chimie de Coordination du CNRS (UPR 8241), Universit\'e de Toulouse (UPS, INP), 205 Route de Narbonne, 31077 Toulouse, France ; ; ? # Footnote 2 ; 'Yannick Coppel' # Author 2 ; Laboratoire de Chimie de Coordination du CNRS (UPR 8241), Universit\'e de Toulouse (UPS, INP), 205 Route de Narbonne, 31077 Toulouse, France ; ; ? # Footnote 2 ; 'Jean-Fran\,cois Nierengarten' # Author 2 ; Laboratoire de Chimie des Mat\'eriaux Mol\'eculaires, Universit\'e de Strasbourg et CNRS (UMR 7509), 25 rue Becquerel, 67087 Strasbourg Cedex 2, France ; ; ? # Footnote 2 ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fih. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. Hydrogen atoms could not be located on water molecule ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; The Stoe IPDS because of the fixed phi spindle does not allow easy access to the cusp of data along the mount axis. This is an instrumentation-based restriction, which the author has little control over. ; # PROCESSING SUMMARY (IUCr Office Use Only): _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ? _journal_techeditor_code ? _journal_techeditor_notes ? _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? # End of 'script/refcif.dat' # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Stoe & Cie (1996). IPDS Software. Stoe & Cie (1996). XRED V1.08. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Ag1 Ag 0.39433(8) 0.08303(5) 0.60543(5) 0.0538 1.0000 Uani . . . . . . Ag2 Ag 0.18152(8) 0.07214(4) 0.59283(4) 0.0486 1.0000 Uani . . . . . . P1 P 0.3993(3) 0.18254(16) 0.65009(16) 0.0490 1.0000 Uani . . . . . . P2 P 0.2020(3) 0.15296(15) 0.66003(14) 0.0450 1.0000 Uani . . . . . . N1 N 0.4266(8) -0.0237(5) 0.6140(4) 0.0460 1.0000 Uani . . . . . . N2 N 0.3676(8) 0.0386(4) 0.5188(5) 0.0461 1.0000 Uani . . . . . . N3 N 0.1168(7) 0.0581(4) 0.5018(4) 0.0393 1.0000 Uani . . . . . . N4 N 0.1840(8) -0.0347(5) 0.5737(4) 0.0450 1.0000 Uani . . . . . . C1 C 0.2834(9) 0.2143(6) 0.6472(5) 0.043(3) 1.0000 Uiso . . . . . . C2 C 0.4611(16) 0.2431(10) 0.6189(9) 0.093(2) 1.0000 Uiso . . . . . . C3 C 0.5526(15) 0.2500(10) 0.6366(8) 0.093(2) 1.0000 Uiso . . . . . . C4 C 0.6013(16) 0.2955(9) 0.6087(8) 0.093(2) 1.0000 Uiso . . . . . . C5 C 0.5634(15) 0.3308(10) 0.5699(8) 0.093(2) 1.0000 Uiso . . . . . . C6 C 0.4766(15) 0.3215(9) 0.5465(9) 0.093(2) 1.0000 Uiso . . . . . . C7 C 0.4249(16) 0.2753(9) 0.5746(8) 0.093(2) 1.0000 Uiso . . . . . . C8 C 0.4484(10) 0.1844(6) 0.7209(5) 0.044(3) 1.0000 Uiso . . . . . . C9 C 0.4829(11) 0.1297(7) 0.7468(6) 0.063(4) 1.0000 Uiso . . . . . . C10 C 0.5225(14) 0.1314(9) 0.8028(8) 0.084(5) 1.0000 Uiso . . . . . . C11 C 0.5258(14) 0.1857(9) 0.8316(8) 0.085(5) 1.0000 Uiso . . . . . . C12 C 0.4918(13) 0.2398(9) 0.8070(8) 0.084(5) 1.0000 Uiso . . . . . . C13 C 0.4520(11) 0.2406(7) 0.7510(6) 0.062(4) 1.0000 Uiso . . . . . . C14 C 0.0985(10) 0.1967(6) 0.6637(5) 0.045(3) 1.0000 Uiso . . . . . . C15 C 0.0675(11) 0.2426(7) 0.6231(6) 0.058(4) 1.0000 Uiso . . . . . . C16 C -0.0126(12) 0.2760(8) 0.6254(7) 0.070(4) 1.0000 Uiso . . . . . . C17 C -0.0627(13) 0.2640(8) 0.6675(7) 0.074(5) 1.0000 Uiso . . . . . . C18 C -0.0338(13) 0.2195(8) 0.7055(8) 0.079(5) 1.0000 Uiso . . . . . . C19 C 0.0443(11) 0.1857(7) 0.7029(6) 0.060(4) 1.0000 Uiso . . . . . . C20 C 0.2386(9) 0.1269(6) 0.7304(5) 0.044(3) 1.0000 Uiso . . . . . . C21 C 0.2504(10) 0.0628(6) 0.7423(6) 0.049(3) 1.0000 Uiso . . . . . . C22 C 0.2758(11) 0.0437(7) 0.7957(6) 0.062(4) 1.0000 Uiso . . . . . . C23 C 0.2948(10) 0.0872(6) 0.8378(6) 0.055(4) 1.0000 Uiso . . . . . . C24 C 0.2860(10) 0.1508(6) 0.8261(6) 0.049(3) 1.0000 Uiso . . . . . . C25 C 0.2549(8) 0.1713(6) 0.7729(5) 0.038(3) 1.0000 Uiso . . . . . . C26 C 0.4481(9) -0.0544(6) 0.6615(6) 0.044(3) 1.0000 Uiso . . . . . . C27 C 0.4693(10) -0.1182(6) 0.6642(6) 0.052(4) 1.0000 Uiso . . . . . . C28 C 0.4705(9) -0.1525(6) 0.6160(5) 0.042(3) 1.0000 Uiso . . . . . . C29 C 0.4465(9) -0.1217(6) 0.5650(5) 0.041(3) 1.0000 Uiso . . . . . . C30 C 0.4259(9) -0.0562(6) 0.5663(5) 0.042(3) 1.0000 Uiso . . . . . . C31 C 0.3927(9) -0.0239(6) 0.5156(5) 0.044(3) 1.0000 Uiso . . . . . . C32 C 0.3819(9) -0.0562(6) 0.4647(5) 0.041(3) 1.0000 Uiso . . . . . . C33 C 0.3414(9) -0.0249(6) 0.4161(5) 0.042(3) 1.0000 Uiso . . . . . . C34 C 0.3176(10) 0.0389(6) 0.4218(5) 0.049(3) 1.0000 Uiso . . . . . . C35 C 0.3330(9) 0.0690(6) 0.4723(5) 0.046(3) 1.0000 Uiso . . . . . . C36 C 0.4451(10) -0.1515(6) 0.5130(5) 0.048(3) 1.0000 Uiso . . . . . . C37 C 0.4143(9) -0.1218(6) 0.4655(5) 0.043(3) 1.0000 Uiso . . . . . . C38 C 0.4904(10) -0.2230(6) 0.6191(5) 0.046(3) 1.0000 Uiso . . . . . . C39 C 0.4349(11) -0.2639(7) 0.6426(6) 0.056(4) 1.0000 Uiso . . . . . . C40 C 0.4515(12) -0.3286(8) 0.6448(7) 0.070(4) 1.0000 Uiso . . . . . . C41 C 0.5274(12) -0.3531(8) 0.6250(6) 0.067(4) 1.0000 Uiso . . . . . . C42 C 0.5845(14) -0.3138(8) 0.6021(8) 0.081(5) 1.0000 Uiso . . . . . . C43 C 0.5649(12) -0.2481(8) 0.5997(7) 0.071(4) 1.0000 Uiso . . . . . . C44 C 0.3202(10) -0.0565(6) 0.3629(5) 0.046(3) 1.0000 Uiso . . . . . . C45 C 0.2813(10) -0.1178(6) 0.3572(6) 0.053(4) 1.0000 Uiso . . . . . . C46 C 0.2577(11) -0.1444(7) 0.3049(6) 0.062(4) 1.0000 Uiso . . . . . . C47 C 0.2747(11) -0.1133(7) 0.2594(6) 0.058(4) 1.0000 Uiso . . . . . . C48 C 0.3113(12) -0.0537(7) 0.2631(7) 0.066(4) 1.0000 Uiso . . . . . . C49 C 0.3333(10) -0.0250(7) 0.3139(6) 0.053(4) 1.0000 Uiso . . . . . . C50 C 0.0874(9) 0.1028(6) 0.4667(5) 0.043(3) 1.0000 Uiso . . . . . . C51 C 0.0571(10) 0.0924(6) 0.4112(5) 0.047(3) 1.0000 Uiso . . . . . . C52 C 0.0534(9) 0.0305(5) 0.3904(5) 0.039(3) 1.0000 Uiso . . . . . . C53 C 0.0780(8) -0.0190(5) 0.4282(5) 0.035(3) 1.0000 Uiso . . . . . . C54 C 0.1128(9) -0.0031(5) 0.4838(5) 0.037(3) 1.0000 Uiso . . . . . . C55 C 0.1456(10) -0.0528(6) 0.5224(5) 0.046(3) 1.0000 Uiso . . . . . . C56 C 0.1386(8) -0.1171(5) 0.5056(5) 0.033(3) 1.0000 Uiso . . . . . . C57 C 0.1720(9) -0.1636(6) 0.5447(5) 0.041(3) 1.0000 Uiso . . . . . . C58 C 0.2112(9) -0.1449(6) 0.5970(5) 0.044(3) 1.0000 Uiso . . . . . . C59 C 0.2159(10) -0.0792(7) 0.6093(6) 0.054(3) 1.0000 Uiso . . . . . . C60 C 0.0688(9) -0.0852(6) 0.4140(5) 0.042(3) 1.0000 Uiso . . . . . . C61 C 0.0985(9) -0.1312(6) 0.4511(5) 0.038(3) 1.0000 Uiso . . . . . . C62 C 0.0260(9) 0.0220(6) 0.3303(5) 0.043(3) 1.0000 Uiso . . . . . . C63 C -0.0444(11) 0.0566(7) 0.3019(6) 0.056(4) 1.0000 Uiso . . . . . . C64 C -0.0683(12) 0.0495(7) 0.2453(6) 0.062(4) 1.0000 Uiso . . . . . . C65 C -0.0192(11) 0.0085(7) 0.2157(7) 0.063(4) 1.0000 Uiso . . . . . . C66 C 0.0545(11) -0.0254(7) 0.2449(6) 0.059(4) 1.0000 Uiso . . . . . . C67 C 0.0761(10) -0.0193(6) 0.3002(6) 0.051(3) 1.0000 Uiso . . . . . . C68 C 0.1643(12) -0.2327(7) 0.5321(6) 0.0640(17) 1.0000 Uiso . . . . . . C69 C 0.0833(12) -0.2637(7) 0.5314(6) 0.0640(17) 1.0000 Uiso . . . . . . C70 C 0.0757(12) -0.3292(7) 0.5224(6) 0.0640(17) 1.0000 Uiso . . . . . . C71 C 0.1496(12) -0.3620(8) 0.5153(6) 0.0640(17) 1.0000 Uiso . . . . . . C72 C 0.2316(12) -0.3353(7) 0.5194(6) 0.0640(17) 1.0000 Uiso . . . . . . C73 C 0.2404(12) -0.2690(7) 0.5282(6) 0.0640(17) 1.0000 Uiso . . . . . . C74 C 0.728(3) 0.0803(19) 0.0656(17) 0.096(2) 0.5000 Uiso . . . . . . C75 C 0.229(3) 0.190(2) 0.3174(17) 0.070(3) 0.2500 Uiso D . . . . . C76 C 0.211(2) -0.0350(13) 0.1018(12) 0.055(3) 0.5000 Uiso . . . . . . C77 C 0.281(2) 0.0020(14) 0.0904(12) 0.055(3) 0.5000 Uiso . . . . . . C78 C 0.422(2) 0.0524(13) 0.1294(12) 0.055(3) 0.5000 Uiso . . . . . . C79 C 0.467(2) 0.0619(13) 0.1874(11) 0.055(3) 0.5000 Uiso . . . . . . Cl1 Cl 0.6189(8) 0.0506(5) 0.0486(4) 0.096(2) 0.5000 Uiso . . . . . . Cl2 Cl 0.8104(8) 0.0281(5) 0.0674(4) 0.096(2) 0.5000 Uiso . . . . . . Cl3 Cl 0.1618(11) 0.1287(7) 0.2852(7) 0.070(3) 0.2500 Uiso D . . . . . Cl4 Cl 0.3135(11) 0.1989(7) 0.2735(7) 0.070(3) 0.2500 Uiso D . . . . . O2 O 0.3493(13) 0.0107(8) 0.1387(7) 0.055(3) 0.5000 Uiso . . . . . . O3 O 0.2435(12) 0.1063(7) 0.2090(6) 0.041(4) 0.5000 Uiso . . . . . . B1 B 0.2857(11) 0.8583(7) 0.7564(6) 0.039(3) 1.0000 Uiso . . . . . . B2 B 0.2912(12) 0.7522(7) 0.0289(7) 0.048(4) 1.0000 Uiso . . . . . . F1 F 0.2079(8) 0.8338(5) 0.7247(4) 0.096(3) 1.0000 Uiso . . . . . . F2 F 0.3013(6) 0.9165(4) 0.7359(3) 0.061(2) 1.0000 Uiso . . . . . . F3 F 0.3559(7) 0.8168(5) 0.7524(4) 0.086(3) 1.0000 Uiso . . . . . . F4 F 0.2692(7) 0.8621(5) 0.8096(4) 0.086(3) 1.0000 Uiso . . . . . . F5 F 0.2532(9) 0.8092(6) 0.0302(5) 0.112(4) 1.0000 Uiso . . . . . . F6 F 0.3315(16) 0.7526(11) -0.0183(9) 0.099(3) 0.5000 Uiso . . . . . . F7 F 0.2302(17) 0.7100(10) 0.0321(10) 0.099(3) 0.5000 Uiso . . . . . . F8 F 0.3688(17) 0.7419(11) 0.0694(10) 0.099(3) 0.5000 Uiso . . . . . . F9 F 0.2619(17) 0.7107(10) -0.0133(10) 0.099(3) 0.5000 Uiso . . . . . . F10 F 0.3791(17) 0.7614(11) 0.0280(10) 0.099(3) 0.5000 Uiso . . . . . . F11 F 0.2855(17) 0.7178(11) 0.0728(10) 0.099(3) 0.5000 Uiso . . . . . . H11 H 0.2837 0.2474 0.6749 0.0531 1.0000 Uiso R . . . . . H12 H 0.2641 0.2323 0.6107 0.0529 1.0000 Uiso R . . . . . H31 H 0.5818 0.2259 0.6657 0.1100 1.0000 Uiso R . . . . . H41 H 0.6637 0.2998 0.6199 0.1101 1.0000 Uiso R . . . . . H51 H 0.5969 0.3637 0.5574 0.1101 1.0000 Uiso R . . . . . H61 H 0.4526 0.3418 0.5139 0.1101 1.0000 Uiso R . . . . . H71 H 0.3632 0.2692 0.5614 0.1101 1.0000 Uiso R . . . . . H91 H 0.4779 0.0915 0.7272 0.0710 1.0000 Uiso R . . . . . H101 H 0.5469 0.0943 0.8192 0.0981 1.0000 Uiso R . . . . . H111 H 0.5524 0.1859 0.8684 0.0991 1.0000 Uiso R . . . . . H121 H 0.4917 0.2771 0.8274 0.0981 1.0000 Uiso R . . . . . H131 H 0.4284 0.2778 0.7340 0.0710 1.0000 Uiso R . . . . . H151 H 0.1013 0.2501 0.5947 0.0669 1.0000 Uiso R . . . . . H161 H -0.0331 0.3061 0.5987 0.0780 1.0000 Uiso R . . . . . H171 H -0.1155 0.2872 0.6695 0.0911 1.0000 Uiso R . . . . . H181 H -0.0681 0.2117 0.7335 0.0880 1.0000 Uiso R . . . . . H191 H 0.0619 0.1538 0.7286 0.0690 1.0000 Uiso R . . . . . H211 H 0.2403 0.0327 0.7142 0.0630 1.0000 Uiso R . . . . . H221 H 0.2814 0.0006 0.8037 0.0731 1.0000 Uiso R . . . . . H231 H 0.3128 0.0735 0.8737 0.0671 1.0000 Uiso R . . . . . H241 H 0.3013 0.1803 0.8542 0.0561 1.0000 Uiso R . . . . . H251 H 0.2450 0.2146 0.7657 0.0490 1.0000 Uiso R . . . . . H261 H 0.4505 -0.0311 0.6942 0.0561 1.0000 Uiso R . . . . . H271 H 0.4814 -0.1387 0.6982 0.0631 1.0000 Uiso R . . . . . H341 H 0.2925 0.0615 0.3910 0.0571 1.0000 Uiso R . . . . . H351 H 0.3194 0.1122 0.4738 0.0551 1.0000 Uiso R . . . . . H361 H 0.4663 -0.1931 0.5122 0.0571 1.0000 Uiso R . . . . . H371 H 0.4136 -0.1433 0.4323 0.0510 1.0000 Uiso R . . . . . H391 H 0.3853 -0.2473 0.6572 0.0691 1.0000 Uiso R . . . . . H401 H 0.4111 -0.3556 0.6590 0.0821 1.0000 Uiso R . . . . . H411 H 0.5395 -0.3963 0.6284 0.0791 1.0000 Uiso R . . . . . H421 H 0.6348 -0.3299 0.5877 0.0970 1.0000 Uiso R . . . . . H431 H 0.6040 -0.2204 0.5848 0.0871 1.0000 Uiso R . . . . . H451 H 0.2705 -0.1399 0.3885 0.0600 1.0000 Uiso R . . . . . H461 H 0.2309 -0.1844 0.3014 0.0689 1.0000 Uiso R . . . . . H471 H 0.2602 -0.1318 0.2248 0.0720 1.0000 Uiso R . . . . . H481 H 0.3217 -0.0325 0.2316 0.0711 1.0000 Uiso R . . . . . H491 H 0.3587 0.0155 0.3159 0.0670 1.0000 Uiso R . . . . . H501 H 0.0864 0.1443 0.4798 0.0530 1.0000 Uiso R . . . . . H511 H 0.0385 0.1261 0.3876 0.0592 1.0000 Uiso R . . . . . H581 H 0.2361 -0.1749 0.6227 0.0551 1.0000 Uiso R . . . . . H591 H 0.2417 -0.0663 0.6444 0.0611 1.0000 Uiso R . . . . . H601 H 0.0423 -0.0966 0.3786 0.0501 1.0000 Uiso R . . . . . H611 H 0.0931 -0.1738 0.4402 0.0461 1.0000 Uiso R . . . . . H631 H -0.0761 0.0855 0.3208 0.0640 1.0000 Uiso R . . . . . H641 H -0.1170 0.0725 0.2268 0.0751 1.0000 Uiso R . . . . . H651 H -0.0358 0.0035 0.1779 0.0761 1.0000 Uiso R . . . . . H661 H 0.0896 -0.0516 0.2257 0.0711 1.0000 Uiso R . . . . . H671 H 0.1239 -0.0429 0.3192 0.0580 1.0000 Uiso R . . . . . H691 H 0.0318 -0.2404 0.5363 0.0791 1.0000 Uiso R . . . . . H701 H 0.0205 -0.3499 0.5235 0.0792 1.0000 Uiso R . . . . . H711 H 0.1434 -0.4050 0.5066 0.0790 1.0000 Uiso R . . . . . H721 H 0.2826 -0.3604 0.5160 0.0791 1.0000 Uiso R . . . . . H731 H 0.2981 -0.2498 0.5315 0.0791 1.0000 Uiso R . . . . . H741 H 0.7363 0.1134 0.0396 0.1060 0.5000 Uiso R . . . . . H742 H 0.7309 0.0985 0.1019 0.1060 0.5000 Uiso R . . . . . H751 H 0.2542 0.1794 0.3547 0.0770 0.2500 Uiso R . . . . . H752 H 0.1929 0.2285 0.3172 0.0770 0.2500 Uiso R . . . . . H781 H 0.4644 0.0279 0.1109 0.0589 0.5000 Uiso R . . . . . H782 H 0.4039 0.0906 0.1087 0.0590 0.5000 Uiso R . . . . . H791 H 0.5261 0.0798 0.1881 0.0729 0.5000 Uiso R . . . . . H792 H 0.4708 0.0237 0.2086 0.0730 0.5000 Uiso R . . . . . H793 H 0.4275 0.0913 0.2022 0.0728 0.5000 Uiso R . . . . . H771 H 0.3063 -0.0180 0.0603 0.0586 0.5000 Uiso R . . . . . H772 H 0.2578 0.0437 0.0791 0.0586 0.5000 Uiso R . . . . . H761 H 0.1644 -0.0387 0.0700 0.0586 0.5000 Uiso R . . . . . H762 H 0.2340 -0.0770 0.1130 0.0586 0.5000 Uiso R . . . . . H763 H 0.1855 -0.0152 0.1318 0.0586 0.5000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0548(8) 0.0404(6) 0.0659(7) -0.0174(5) 0.0081(5) 0.0039(5) Ag2 0.0562(8) 0.0390(5) 0.0489(6) -0.0148(5) 0.0016(5) -0.0055(5) P1 0.055(3) 0.0371(18) 0.055(2) -0.0111(16) 0.0093(18) 0.0031(16) P2 0.052(3) 0.0340(17) 0.046(2) -0.0103(15) 0.0002(17) -0.0028(16) N1 0.049(8) 0.038(6) 0.051(7) -0.009(5) 0.008(5) 0.000(5) N2 0.037(7) 0.034(5) 0.071(8) -0.007(5) 0.023(6) 0.005(5) N3 0.042(7) 0.030(5) 0.048(6) -0.009(4) 0.010(5) 0.002(4) N4 0.061(8) 0.037(6) 0.035(6) -0.008(5) -0.001(5) -0.008(5) _refine_ls_extinction_method 'None' loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ag1 . P1 . 2.357(3) yes Ag1 . N1 . 2.296(10) yes Ag1 . N2 . 2.303(11) yes Ag2 . P2 . 2.357(3) yes Ag2 . N3 . 2.319(10) yes Ag2 . N4 . 2.296(10) yes P1 . C1 . 1.832(14) yes P1 . C2 . 1.80(2) yes P1 . C8 . 1.785(13) yes P2 . C1 . 1.823(13) yes P2 . C14 . 1.799(14) yes P2 . C20 . 1.818(13) yes N1 . C26 . 1.330(16) yes N1 . C30 . 1.354(16) yes N2 . C31 . 1.369(16) yes N2 . C35 . 1.345(17) yes N3 . C50 . 1.305(15) yes N3 . C54 . 1.358(15) yes N4 . C55 . 1.360(16) yes N4 . C59 . 1.318(17) yes C1 . H11 . 0.973 no C1 . H12 . 0.975 no C2 . C3 . 1.37(3) yes C2 . C7 . 1.33(3) yes C3 . C4 . 1.43(3) yes C3 . H31 . 0.931 no C4 . C5 . 1.27(3) yes C4 . H41 . 0.927 no C5 . C6 . 1.34(3) yes C5 . H51 . 0.928 no C6 . C7 . 1.47(3) yes C6 . H61 . 0.931 no C7 . H71 . 0.931 no C8 . C9 . 1.37(2) yes C8 . C13 . 1.390(19) yes C9 . C10 . 1.42(2) yes C9 . H91 . 0.932 no C10 . C11 . 1.34(2) yes C10 . H101 . 0.926 no C11 . C12 . 1.35(2) yes C11 . H111 . 0.932 no C12 . C13 . 1.41(2) yes C12 . H121 . 0.932 no C13 . H131 . 0.931 no C14 . C15 . 1.414(19) yes C14 . C19 . 1.36(2) yes C15 . C16 . 1.39(2) yes C15 . H151 . 0.929 no C16 . C17 . 1.38(2) yes C16 . H161 . 0.929 no C17 . C18 . 1.35(2) yes C17 . H171 . 0.928 no C18 . C19 . 1.37(2) yes C18 . H181 . 0.927 no C19 . H191 . 0.931 no C20 . C21 . 1.383(18) yes C20 . C25 . 1.396(17) yes C21 . C22 . 1.37(2) yes C21 . H211 . 0.933 no C22 . C23 . 1.38(2) yes C22 . H221 . 0.927 no C23 . C24 . 1.371(19) yes C23 . H231 . 0.928 no C24 . C25 . 1.389(18) yes C24 . H241 . 0.929 no C25 . H251 . 0.935 no C26 . C27 . 1.376(19) yes C26 . H261 . 0.937 no C27 . C28 . 1.388(18) yes C27 . H271 . 0.935 no C28 . C29 . 1.408(17) yes C28 . C38 . 1.511(18) yes C29 . C30 . 1.412(18) yes C29 . C36 . 1.420(18) yes C30 . C31 . 1.439(18) yes C31 . C32 . 1.412(17) yes C32 . C33 . 1.417(17) yes C32 . C37 . 1.458(18) yes C33 . C34 . 1.397(18) yes C33 . C44 . 1.458(18) yes C34 . C35 . 1.381(18) yes C34 . H341 . 0.925 no C35 . H351 . 0.930 no C36 . C37 . 1.344(18) yes C36 . H361 . 0.931 no C37 . H371 . 0.929 no C38 . C39 . 1.371(19) yes C38 . C43 . 1.37(2) yes C39 . C40 . 1.38(2) yes C39 . H391 . 0.929 no C40 . C41 . 1.39(2) yes C40 . H401 . 0.929 no C41 . C42 . 1.36(2) yes C41 . H411 . 0.927 no C42 . C43 . 1.41(2) yes C42 . H421 . 0.932 no C43 . H431 . 0.931 no C44 . C45 . 1.410(19) yes C44 . C49 . 1.412(19) yes C45 . C46 . 1.40(2) yes C45 . H451 . 0.933 no C46 . C47 . 1.35(2) yes C46 . H461 . 0.928 no C47 . C48 . 1.36(2) yes C47 . H471 . 0.931 no C48 . C49 . 1.38(2) yes C48 . H481 . 0.925 no C49 . H491 . 0.928 no C50 . C51 . 1.390(18) yes C50 . H501 . 0.930 no C51 . C52 . 1.395(17) yes C51 . H511 . 0.931 no C52 . C53 . 1.407(16) yes C52 . C62 . 1.483(17) yes C53 . C54 . 1.427(17) yes C53 . C60 . 1.435(16) yes C54 . C55 . 1.447(17) yes C55 . C56 . 1.410(17) yes C56 . C57 . 1.408(17) yes C56 . C61 . 1.416(17) yes C57 . C58 . 1.387(18) yes C57 . C68 . 1.485(19) yes C58 . C59 . 1.413(18) yes C58 . H581 . 0.929 no C59 . H591 . 0.931 no C60 . C61 . 1.357(16) yes C60 . H601 . 0.931 no C61 . H611 . 0.934 no C62 . C63 . 1.375(19) yes C62 . C67 . 1.417(19) yes C63 . C64 . 1.39(2) yes C63 . H631 . 0.931 no C64 . C65 . 1.40(2) yes C64 . H641 . 0.930 no C65 . C66 . 1.41(2) yes C65 . H651 . 0.931 no C66 . C67 . 1.357(19) yes C66 . H661 . 0.932 no C67 . H671 . 0.931 no C68 . C69 . 1.36(2) yes C68 . C73 . 1.37(2) yes C69 . C70 . 1.40(2) yes C69 . H691 . 0.929 no C70 . C71 . 1.32(2) yes C70 . H701 . 0.928 no C71 . C72 . 1.33(2) yes C71 . H711 . 0.931 no C72 . C73 . 1.41(2) yes C72 . H721 . 0.933 no C73 . H731 . 0.936 no C74 . Cl1 . 1.72(4) yes C74 . Cl2 . 1.64(4) yes C74 . H741 . 0.966 no C74 . H742 . 0.964 no C75 . Cl3 . 1.745(18) yes C75 . Cl4 . 1.780(18) yes C75 . H751 . 0.964 no C75 . H752 . 0.966 no C76 . C77 . 1.36(4) yes C76 . H761 . 0.970 no C76 . H762 . 0.970 no C76 . H763 . 0.970 no C77 . O2 . 1.45(3) yes C77 . H771 . 0.970 no C77 . H772 . 0.970 no C78 . C79 . 1.49(4) yes C78 . O2 . 1.43(3) yes C78 . H781 . 0.975 no C78 . H782 . 0.969 no C79 . H791 . 0.956 no C79 . H792 . 0.954 no C79 . H793 . 0.955 no B1 . F1 . 1.391(18) yes B1 . F2 . 1.355(16) yes B1 . F3 . 1.371(17) yes B1 . F4 . 1.365(17) yes B2 . F5 . 1.327(19) yes B2 . F6 . 1.38(3) yes B2 . F7 . 1.28(3) yes B2 . F8 . 1.42(3) yes B2 . F9 . 1.38(3) yes B2 . F10 . 1.32(3) yes B2 . F11 . 1.31(3) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag P1 . Ag1 . N1 . 146.3(3) yes P1 . Ag1 . N2 . 141.1(3) yes N1 . Ag1 . N2 . 72.2(4) yes P2 . Ag2 . N3 . 139.4(2) yes P2 . Ag2 . N4 . 147.6(3) yes N3 . Ag2 . N4 . 72.2(3) yes Ag1 . P1 . C1 . 109.8(4) yes Ag1 . P1 . C2 . 114.4(7) yes C1 . P1 . C2 . 104.8(8) yes Ag1 . P1 . C8 . 116.9(4) yes C1 . P1 . C8 . 106.1(6) yes C2 . P1 . C8 . 103.8(8) yes Ag2 . P2 . C1 . 114.2(4) yes Ag2 . P2 . C14 . 112.3(4) yes C1 . P2 . C14 . 103.7(6) yes Ag2 . P2 . C20 . 116.0(4) yes C1 . P2 . C20 . 105.4(6) yes C14 . P2 . C20 . 104.2(6) yes Ag1 . N1 . C26 . 125.1(8) yes Ag1 . N1 . C30 . 116.0(8) yes C26 . N1 . C30 . 118.9(10) yes Ag1 . N2 . C31 . 115.4(9) yes Ag1 . N2 . C35 . 125.8(8) yes C31 . N2 . C35 . 118.7(11) yes Ag2 . N3 . C50 . 126.5(8) yes Ag2 . N3 . C54 . 115.3(8) yes C50 . N3 . C54 . 118.2(10) yes Ag2 . N4 . C55 . 116.5(8) yes Ag2 . N4 . C59 . 124.9(9) yes C55 . N4 . C59 . 118.5(11) yes P1 . C1 . P2 . 111.9(7) yes P1 . C1 . H11 . 108.9 no P2 . C1 . H11 . 108.7 no P1 . C1 . H12 . 109.0 no P2 . C1 . H12 . 108.7 no H11 . C1 . H12 . 109.6 no P1 . C2 . C3 . 118.7(16) yes P1 . C2 . C7 . 122.7(18) yes C3 . C2 . C7 . 118(2) yes C2 . C3 . C4 . 118(2) yes C2 . C3 . H31 . 120.8 no C4 . C3 . H31 . 121.5 no C3 . C4 . C5 . 123(2) yes C3 . C4 . H41 . 118.2 no C5 . C4 . H41 . 118.4 no C4 . C5 . C6 . 122(2) yes C4 . C5 . H51 . 118.9 no C6 . C5 . H51 . 119.4 no C5 . C6 . C7 . 115(2) yes C5 . C6 . H61 . 121.5 no C7 . C6 . H61 . 123.2 no C6 . C7 . C2 . 123(2) yes C6 . C7 . H71 . 118.5 no C2 . C7 . H71 . 118.3 no P1 . C8 . C9 . 120.2(11) yes P1 . C8 . C13 . 121.0(10) yes C9 . C8 . C13 . 118.8(13) yes C8 . C9 . C10 . 120.1(15) yes C8 . C9 . H91 . 119.0 no C10 . C9 . H91 . 120.9 no C9 . C10 . C11 . 120.8(18) yes C9 . C10 . H101 . 118.7 no C11 . C10 . H101 . 120.4 no C10 . C11 . C12 . 119.9(19) yes C10 . C11 . H111 . 119.6 no C12 . C11 . H111 . 120.5 no C11 . C12 . C13 . 121.4(18) yes C11 . C12 . H121 . 119.8 no C13 . C12 . H121 . 118.7 no C12 . C13 . C8 . 119.0(15) yes C12 . C13 . H131 . 121.5 no C8 . C13 . H131 . 119.5 no P2 . C14 . C15 . 120.3(11) yes P2 . C14 . C19 . 122.8(11) yes C15 . C14 . C19 . 116.8(14) yes C14 . C15 . C16 . 120.6(14) yes C14 . C15 . H151 . 119.3 no C16 . C15 . H151 . 120.0 no C15 . C16 . C17 . 119.5(16) yes C15 . C16 . H161 . 120.7 no C17 . C16 . H161 . 119.8 no C16 . C17 . C18 . 119.7(18) yes C16 . C17 . H171 . 119.4 no C18 . C17 . H171 . 120.9 no C17 . C18 . C19 . 120.9(18) yes C17 . C18 . H181 . 119.0 no C19 . C18 . H181 . 120.1 no C18 . C19 . C14 . 122.4(15) yes C18 . C19 . H191 . 119.7 no C14 . C19 . H191 . 117.9 no P2 . C20 . C21 . 120.4(10) yes P2 . C20 . C25 . 120.3(9) yes C21 . C20 . C25 . 119.3(12) yes C20 . C21 . C22 . 119.8(13) yes C20 . C21 . H211 . 120.2 no C22 . C21 . H211 . 120.0 no C21 . C22 . C23 . 121.3(14) yes C21 . C22 . H221 . 119.4 no C23 . C22 . H221 . 119.3 no C22 . C23 . C24 . 119.3(14) yes C22 . C23 . H231 . 120.4 no C24 . C23 . H231 . 120.3 no C23 . C24 . C25 . 120.4(13) yes C23 . C24 . H241 . 119.3 no C25 . C24 . H241 . 120.3 no C20 . C25 . C24 . 119.6(11) yes C20 . C25 . H251 . 120.3 no C24 . C25 . H251 . 120.1 no N1 . C26 . C27 . 122.6(12) yes N1 . C26 . H261 . 118.2 no C27 . C26 . H261 . 119.1 no C26 . C27 . C28 . 119.7(13) yes C26 . C27 . H271 . 120.4 no C28 . C27 . H271 . 119.9 no C27 . C28 . C29 . 119.1(11) yes C27 . C28 . C38 . 119.5(11) yes C29 . C28 . C38 . 121.2(11) yes C28 . C29 . C30 . 117.1(11) yes C28 . C29 . C36 . 124.4(11) yes C30 . C29 . C36 . 118.4(11) yes C29 . C30 . N1 . 122.5(11) yes C29 . C30 . C31 . 119.2(11) yes N1 . C30 . C31 . 117.9(11) yes C30 . C31 . N2 . 117.7(11) yes C30 . C31 . C32 . 121.2(11) yes N2 . C31 . C32 . 121.0(11) yes C31 . C32 . C33 . 120.1(11) yes C31 . C32 . C37 . 116.7(11) yes C33 . C32 . C37 . 123.2(11) yes C32 . C33 . C34 . 116.3(11) yes C32 . C33 . C44 . 123.5(11) yes C34 . C33 . C44 . 120.1(11) yes C33 . C34 . C35 . 121.2(12) yes C33 . C34 . H341 . 119.2 no C35 . C34 . H341 . 119.5 no C34 . C35 . N2 . 122.5(12) yes C34 . C35 . H351 . 118.4 no N2 . C35 . H351 . 119.1 no C29 . C36 . C37 . 122.3(12) yes C29 . C36 . H361 . 118.3 no C37 . C36 . H361 . 119.4 no C32 . C37 . C36 . 121.3(12) yes C32 . C37 . H371 . 119.1 no C36 . C37 . H371 . 119.6 no C28 . C38 . C39 . 120.8(13) yes C28 . C38 . C43 . 121.4(13) yes C39 . C38 . C43 . 117.9(13) yes C38 . C39 . C40 . 121.3(15) yes C38 . C39 . H391 . 118.9 no C40 . C39 . H391 . 119.8 no C39 . C40 . C41 . 120.0(16) yes C39 . C40 . H401 . 119.9 no C41 . C40 . H401 . 120.1 no C40 . C41 . C42 . 120.2(17) yes C40 . C41 . H411 . 119.2 no C42 . C41 . H411 . 120.5 no C41 . C42 . C43 . 118.3(18) yes C41 . C42 . H421 . 121.0 no C43 . C42 . H421 . 120.7 no C42 . C43 . C38 . 122.2(16) yes C42 . C43 . H431 . 119.5 no C38 . C43 . H431 . 118.2 no C33 . C44 . C45 . 122.6(12) yes C33 . C44 . C49 . 120.8(11) yes C45 . C44 . C49 . 116.6(12) yes C44 . C45 . C46 . 120.1(13) yes C44 . C45 . H451 . 119.3 no C46 . C45 . H451 . 120.6 no C45 . C46 . C47 . 121.0(15) yes C45 . C46 . H461 . 119.6 no C47 . C46 . H461 . 119.4 no C46 . C47 . C48 . 120.7(15) yes C46 . C47 . H471 . 120.5 no C48 . C47 . H471 . 118.8 no C47 . C48 . C49 . 120.0(15) yes C47 . C48 . H481 . 120.0 no C49 . C48 . H481 . 120.0 no C44 . C49 . C48 . 121.5(13) yes C44 . C49 . H491 . 119.3 no C48 . C49 . H491 . 119.2 no N3 . C50 . C51 . 124.2(12) yes N3 . C50 . H501 . 118.0 no C51 . C50 . H501 . 117.8 no C50 . C51 . C52 . 119.7(12) yes C50 . C51 . H511 . 121.0 no C52 . C51 . H511 . 119.3 no C51 . C52 . C53 . 117.2(11) yes C51 . C52 . C62 . 117.9(11) yes C53 . C52 . C62 . 125.0(10) yes C52 . C53 . C54 . 118.6(10) yes C52 . C53 . C60 . 123.5(11) yes C54 . C53 . C60 . 117.9(10) yes C53 . C54 . N3 . 121.8(10) yes C53 . C54 . C55 . 119.8(10) yes N3 . C54 . C55 . 118.4(11) yes C54 . C55 . N4 . 117.4(11) yes C54 . C55 . C56 . 119.9(11) yes N4 . C55 . C56 . 122.7(11) yes C55 . C56 . C57 . 117.6(11) yes C55 . C56 . C61 . 118.6(11) yes C57 . C56 . C61 . 123.7(11) yes C56 . C57 . C58 . 119.4(11) yes C56 . C57 . C68 . 121.9(11) yes C58 . C57 . C68 . 118.7(11) yes C57 . C58 . C59 . 118.5(12) yes C57 . C58 . H581 . 120.4 no C59 . C58 . H581 . 121.0 no C58 . C59 . N4 . 123.3(13) yes C58 . C59 . H591 . 118.8 no N4 . C59 . H591 . 117.9 no C53 . C60 . C61 . 121.2(11) yes C53 . C60 . H601 . 119.2 no C61 . C60 . H601 . 119.6 no C56 . C61 . C60 . 122.3(11) yes C56 . C61 . H611 . 118.6 no C60 . C61 . H611 . 119.1 no C52 . C62 . C63 . 121.3(12) yes C52 . C62 . C67 . 120.3(11) yes C63 . C62 . C67 . 118.3(12) yes C62 . C63 . C64 . 121.0(14) yes C62 . C63 . H631 . 119.3 no C64 . C63 . H631 . 119.7 no C63 . C64 . C65 . 120.6(15) yes C63 . C64 . H641 . 119.9 no C65 . C64 . H641 . 119.5 no C64 . C65 . C66 . 118.1(15) yes C64 . C65 . H651 . 120.4 no C66 . C65 . H651 . 121.6 no C65 . C66 . C67 . 121.0(14) yes C65 . C66 . H661 . 119.3 no C67 . C66 . H661 . 119.7 no C62 . C67 . C66 . 121.0(13) yes C62 . C67 . H671 . 118.8 no C66 . C67 . H671 . 120.2 no C57 . C68 . C69 . 120.8(14) yes C57 . C68 . C73 . 121.2(14) yes C69 . C68 . C73 . 117.5(15) yes C68 . C69 . C70 . 121.7(15) yes C68 . C69 . H691 . 118.9 no C70 . C69 . H691 . 119.4 no C69 . C70 . C71 . 119.0(16) yes C69 . C70 . H701 . 120.6 no C71 . C70 . H701 . 120.3 no C70 . C71 . C72 . 122.1(16) yes C70 . C71 . H711 . 118.8 no C72 . C71 . H711 . 119.1 no C71 . C72 . C73 . 119.5(15) yes C71 . C72 . H721 . 119.6 no C73 . C72 . H721 . 120.9 no C72 . C73 . C68 . 119.9(15) yes C72 . C73 . H731 . 120.1 no C68 . C73 . H731 . 120.0 no Cl1 . C74 . Cl2 . 116(2) yes Cl1 . C74 . H741 . 108.0 no Cl2 . C74 . H741 . 109.3 no Cl1 . C74 . H742 . 106.7 no Cl2 . C74 . H742 . 107.8 no H741 . C74 . H742 . 109.2 no Cl3 . C75 . Cl4 . 101.8(8) yes Cl3 . C75 . H751 . 112.1 no Cl4 . C75 . H751 . 112.7 no Cl3 . C75 . H752 . 110.0 no Cl4 . C75 . H752 . 110.0 no H751 . C75 . H752 . 109.9 no C77 . C76 . H761 . 110.9 no C77 . C76 . H762 . 109.6 no H761 . C76 . H762 . 109.5 no C77 . C76 . H763 . 107.9 no H761 . C76 . H763 . 109.5 no H762 . C76 . H763 . 109.5 no C76 . C77 . O2 . 111(2) yes C76 . C77 . H771 . 107.3 no O2 . C77 . H771 . 112.4 no C76 . C77 . H772 . 109.0 no O2 . C77 . H772 . 107.3 no H771 . C77 . H772 . 109.5 no C79 . C78 . O2 . 100(2) yes C79 . C78 . H781 . 106.8 no O2 . C78 . H781 . 107.6 no C79 . C78 . H782 . 116.1 no O2 . C78 . H782 . 116.0 no H781 . C78 . H782 . 109.7 no C78 . C79 . H791 . 110.6 no C78 . C79 . H792 . 113.1 no H791 . C79 . H792 . 109.6 no C78 . C79 . H793 . 104.0 no H791 . C79 . H793 . 110.1 no H792 . C79 . H793 . 109.4 no C77 . O2 . C78 . 113(2) yes F1 . B1 . F2 . 107.3(11) yes F1 . B1 . F3 . 107.3(11) yes F2 . B1 . F3 . 112.1(12) yes F1 . B1 . F4 . 108.1(12) yes F2 . B1 . F4 . 111.4(11) yes F3 . B1 . F4 . 110.4(12) yes F5 . B2 . F6 . 104.6(15) yes F5 . B2 . F7 . 108.7(18) yes F6 . B2 . F7 . 116.8(18) yes F5 . B2 . F8 . 115.0(15) yes F6 . B2 . F8 . 100.7(18) yes F7 . B2 . F8 . 111.0(18) yes F5 . B2 . F9 . 120.2(17) yes F6 . B2 . F9 . 59.8(14) yes F7 . B2 . F9 . 57.1(14) yes F8 . B2 . F9 . 124.4(18) yes F5 . B2 . F10 . 106.9(16) yes F6 . B2 . F10 . 55.7(14) yes F7 . B2 . F10 . 144.3(20) yes F8 . B2 . F10 . 48.4(13) yes F9 . B2 . F10 . 106.5(18) yes F5 . B2 . F11 . 113.6(16) yes F6 . B2 . F11 . 141.4(19) yes F7 . B2 . F11 . 55.7(15) yes F8 . B2 . F11 . 58.9(15) yes F9 . B2 . F11 . 102.6(17) yes F10 . B2 . F11 . 106.1(19) yes