Supplementary Material (ESI) for Chemical Communications
This journal is (c) The Royal Society of Chemistry 2011
data_global
#TrackingRef '- combined.cif'
_journal_coden_Cambridge 182
_publ_requested_journal Chem.Commun.
_publ_contact_author_name 'Christine M. Thomas'
_publ_contact_author_address
;Brandeis University
Department of Chemistry
415 South St. MS 015
Waltham, MA 02454
;
_publ_contact_author_email thomasc@brandeis.edu
_publ_contact_author_phone (781)736-2576
loop_
_publ_author_name
_publ_author_address
'Day, Gregory S.'
;Brandeis University
Department of Chemistry
415 South St. MS 015
Waltham, MA 02454
;
'Pan, Baofei'
;Brandeis University
Department of Chemistry
415 South St. MS 015
Waltham, MA 02454
;
'Kellenberger, Daniel'
;Brandeis University
Department of Chemistry
415 South St. MS 015
Waltham, MA 02454
;
'Foxman, Bruce M.'
;Brandeis University
Department of Chemistry
415 South St. MS 015
Waltham, MA 02454
;
'Thomas, Christine M.'
;Brandeis University
Department of Chemistry
415 South St. MS 015
Waltham, MA 02454
;
data_4+
_database_code_depnum_ccdc_archive 'CCDC 805666'
#TrackingRef '- combined.cif'
_audit_creation_date 10-07-14
_audit_creation_method CRYSTALS_ver_14.01
_oxford_structure_analysis_title 'GDAY2_0m in C2/c'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 20.0011(5)
_cell_length_b 24.3395(6)
_cell_length_c 16.1163(4)
_cell_angle_alpha 90
_cell_angle_beta 115.9030(10)
_cell_angle_gamma 90
_cell_volume 7057.5(3)
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1 '
_symmetry_space_group_name_Hall '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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
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'
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'
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'
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'
_cell_formula_units_Z 8
# Given Formula = C38 H32 F6 N2 P4
# Dc = 1.42 Fooo = 3104.00 Mu = 2.77 M = 754.57
# Found Formula = C38 H32 F6 N2 P4
# Dc = 1.42 FOOO = 3104.00 Mu = 2.77 M = 754.57
_chemical_formula_sum 'C38 H32 F6 N2 P4'
_chemical_formula_moiety 'C38 H32 F6 N2 P4'
_chemical_compound_source ?
_chemical_formula_weight 754.57
_cell_measurement_reflns_used 8050
_cell_measurement_theta_min 3
_cell_measurement_theta_max 30
_cell_measurement_temperature 120
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_min 0.246
_exptl_crystal_size_mid 0.470
_exptl_crystal_size_max 0.735
_exptl_crystal_density_diffrn 1.420
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 3104
_exptl_absorpt_coefficient_mu 0.277
# Sheldrick geometric approximatio 0.88 0.93
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min 0.88
_exptl_absorpt_correction_T_max 0.93
_diffrn_measurement_device-type 'Bruker Kappa Apex2'
_diffrn_measurement_device Area
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_method '\f & \w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement 'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction 'Apex2 (Bruker AXS, 2006)'
_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 120
_diffrn_reflns_number 76651
_reflns_number_total 10272
_diffrn_reflns_av_R_equivalents 0.040
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 10272
# Theoretical number of reflections is about 20569
_diffrn_reflns_theta_min 1.407
_diffrn_reflns_theta_max 29.991
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 29.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min -34
_diffrn_reflns_limit_k_max 34
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 22
_reflns_limit_h_min -28
_reflns_limit_h_max 25
_reflns_limit_k_min 0
_reflns_limit_k_max 34
_reflns_limit_l_min 0
_reflns_limit_l_max 22
_oxford_diffrn_Wilson_B_factor 1.95
_oxford_diffrn_Wilson_scale 246.26
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_diff_density_min -0.87
_refine_diff_density_max 0.69
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 10272
_refine_ls_number_restraints 0
_refine_ls_number_parameters 453
_oxford_refine_ls_R_factor_ref 0.0502
_refine_ls_wR_factor_ref 0.1062
_refine_ls_goodness_of_fit_ref 0.9854
_refine_ls_shift/su_max 0.0156004
_refine_ls_shift/su_mean 0.0021714
# The values computed from all data
_oxford_reflns_number_all 10272
_refine_ls_R_factor_all 0.0502
_refine_ls_wR_factor_all 0.1062
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 9399
_refine_ls_R_factor_gt 0.0449
_refine_ls_wR_factor_gt 0.1038
# 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 Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment none # 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:
2.21 2.85 0.726
;
# Insert your own references if required - in alphabetical order
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, C., 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.
Bruker Analytical X-ray Systems, Inc., 2006. Apex2,
Version 2 User Manual, M86-E01078, Madison, WI.
De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.
Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.
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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
P1 P 0.735719(17) 0.688777(13) 0.92539(2) 0.0202 1.0000 Uani . . . . . . .
P2 P 0.703406(17) 0.602199(13) 0.86797(2) 0.0213 1.0000 Uani . . . . . . .
P3 P 0.813094(19) 0.690157(14) 0.81245(2) 0.0229 1.0000 Uani . . . . . . .
P4 P 1.0000 0.57978(2) 1.2500 0.0277 1.0000 Uani S T . . . . .
P5 P 1.0000 0.88185(3) 0.7500 0.0758 1.0000 Uani S T . . . . .
F1 F 1.0000 0.64594(5) 1.2500 0.0359 1.0000 Uani S T . . . . .
F2 F 0.98869(8) 0.58021(5) 1.34133(9) 0.0573 1.0000 Uani . . . . . . .
F3 F 0.91198(6) 0.57943(5) 1.19108(9) 0.0526 1.0000 Uani . . . . . . .
F4 F 1.0000 0.51405(6) 1.2500 0.0509 1.0000 Uani S T . . . . .
F5 F 0.93936(12) 0.83523(7) 0.69994(15) 0.0883 1.0000 Uani . . . . . . .
F6 F 1.02121(13) 0.88075(8) 0.66530(16) 0.1001 1.0000 Uani . . . . . . .
F7 F 1.05958(17) 0.92779(8) 0.7982(2) 0.1340 1.0000 Uani . . . . . . .
N1 N 0.66990(6) 0.68461(5) 0.96891(8) 0.0236 1.0000 Uani . . . . . . .
N2 N 0.68484(6) 0.73685(4) 0.84746(8) 0.0225 1.0000 Uani . . . . . . .
C1 C 0.59669(7) 0.70411(6) 0.89934(10) 0.0286 1.0000 Uani . . . . . . .
C2 C 0.61428(7) 0.75130(6) 0.85128(10) 0.0272 1.0000 Uani . . . . . . .
C3 C 0.66676(7) 0.63079(6) 1.00367(9) 0.0242 1.0000 Uani . . . . . . .
C4 C 0.67716(7) 0.58484(5) 0.95792(9) 0.0241 1.0000 Uani . . . . . . .
C5 C 0.67491(8) 0.53182(6) 0.99028(10) 0.0287 1.0000 Uani . . . . . . .
C6 C 0.66191(8) 0.52519(6) 1.06755(10) 0.0316 1.0000 Uani . . . . . . .
C7 C 0.65096(8) 0.57072(7) 1.11200(10) 0.0324 1.0000 Uani . . . . . . .
C8 C 0.65301(8) 0.62356(6) 1.08071(9) 0.0292 1.0000 Uani . . . . . . .
C9 C 0.63006(7) 0.59206(6) 0.75417(9) 0.0252 1.0000 Uani . . . . . . .
C10 C 0.61866(9) 0.63099(6) 0.68643(11) 0.0357 1.0000 Uani . . . . . . .
C11 C 0.56611(10) 0.62120(7) 0.59637(11) 0.0422 1.0000 Uani . . . . . . .
C12 C 0.52488(8) 0.57331(7) 0.57545(11) 0.0386 1.0000 Uani . . . . . . .
C13 C 0.53429(8) 0.53534(7) 0.64309(11) 0.0366 1.0000 Uani . . . . . . .
C14 C 0.58729(8) 0.54415(7) 0.73320(10) 0.0306 1.0000 Uani . . . . . . .
C15 C 0.78034(7) 0.55900(5) 0.88381(9) 0.0240 1.0000 Uani . . . . . . .
C16 C 0.83128(7) 0.54548(6) 0.97377(10) 0.0287 1.0000 Uani . . . . . . .
C17 C 0.89180(8) 0.51242(6) 0.98762(12) 0.0340 1.0000 Uani . . . . . . .
C18 C 0.90181(8) 0.49349(6) 0.91324(13) 0.0375 1.0000 Uani . . . . . . .
C19 C 0.85226(9) 0.50750(6) 0.82380(12) 0.0361 1.0000 Uani . . . . . . .
C20 C 0.79099(8) 0.54040(6) 0.80846(10) 0.0289 1.0000 Uani . . . . . . .
C21 C 0.71054(7) 0.77161(5) 0.79729(8) 0.0223 1.0000 Uani . . . . . . .
C22 C 0.67558(8) 0.82269(6) 0.76693(9) 0.0267 1.0000 Uani . . . . . . .
C23 C 0.69748(8) 0.85740(6) 0.71543(10) 0.0305 1.0000 Uani . . . . . . .
C24 C 0.75347(9) 0.84260(6) 0.69155(10) 0.0333 1.0000 Uani . . . . . . .
C25 C 0.78798(9) 0.79195(6) 0.72022(10) 0.0314 1.0000 Uani . . . . . . .
C26 C 0.76813(7) 0.75622(5) 0.77387(8) 0.0243 1.0000 Uani . . . . . . .
C27 C 0.90954(7) 0.70446(6) 0.89290(9) 0.0255 1.0000 Uani . . . . . . .
C28 C 0.95431(10) 0.74155(8) 0.87469(12) 0.0404 1.0000 Uani . . . . . . .
C29 C 1.02810(10) 0.74894(8) 0.93766(13) 0.0456 1.0000 Uani . . . . . . .
C30 C 1.05801(9) 0.71969(7) 1.01982(12) 0.0389 1.0000 Uani . . . . . . .
C31 C 1.01348(9) 0.68381(8) 1.03966(12) 0.0381 1.0000 Uani . . . . . . .
C32 C 0.93951(8) 0.67602(7) 0.97621(10) 0.0309 1.0000 Uani . . . . . . .
C33 C 0.82049(9) 0.66343(6) 0.71097(10) 0.0308 1.0000 Uani . . . . . . .
C34 C 0.76174(12) 0.66948(9) 0.62336(12) 0.0501 1.0000 Uani . . . . . . .
C35 C 0.76392(15) 0.64416(12) 0.54756(13) 0.0711 1.0000 Uani . . . . . . .
C36 C 0.82495(16) 0.61210(12) 0.55816(14) 0.0709 1.0000 Uani . . . . . . .
C37 C 0.88293(14) 0.60548(10) 0.64482(14) 0.0570 1.0000 Uani . . . . . . .
C38 C 0.88105(10) 0.63074(8) 0.72100(11) 0.0395 1.0000 Uani . . . . . . .
H11 H 0.5662 0.7167 0.9298 0.0345 1.0000 Uiso R . . . . . .
H12 H 0.5706 0.6758 0.8550 0.0332 1.0000 Uiso R . . . . . .
H21 H 0.6207 0.7853 0.8861 0.0325 1.0000 Uiso R . . . . . .
H22 H 0.5751 0.7559 0.7891 0.0327 1.0000 Uiso R . . . . . .
H51 H 0.6836 0.5010 0.9615 0.0345 1.0000 Uiso R . . . . . .
H61 H 0.6604 0.4899 1.0883 0.0380 1.0000 Uiso R . . . . . .
H71 H 0.6420 0.5660 1.1643 0.0397 1.0000 Uiso R . . . . . .
H81 H 0.6463 0.6543 1.1110 0.0349 1.0000 Uiso R . . . . . .
H101 H 0.6465 0.6634 0.7006 0.0430 1.0000 Uiso R . . . . . .
H111 H 0.5611 0.6465 0.5506 0.0516 1.0000 Uiso R . . . . . .
H121 H 0.4906 0.5671 0.5153 0.0459 1.0000 Uiso R . . . . . .
H131 H 0.5052 0.5029 0.6274 0.0439 1.0000 Uiso R . . . . . .
H141 H 0.5938 0.5178 0.7797 0.0369 1.0000 Uiso R . . . . . .
H161 H 0.8244 0.5583 1.0245 0.0345 1.0000 Uiso R . . . . . .
H171 H 0.9257 0.5033 1.0486 0.0416 1.0000 Uiso R . . . . . .
H181 H 0.9426 0.4711 0.9222 0.0454 1.0000 Uiso R . . . . . .
H191 H 0.8593 0.4952 0.7743 0.0428 1.0000 Uiso R . . . . . .
H201 H 0.7578 0.5504 0.7486 0.0341 1.0000 Uiso R . . . . . .
H221 H 0.6377 0.8341 0.7824 0.0323 1.0000 Uiso R . . . . . .
H231 H 0.6742 0.8918 0.6977 0.0369 1.0000 Uiso R . . . . . .
H241 H 0.7691 0.8666 0.6579 0.0404 1.0000 Uiso R . . . . . .
H251 H 0.8256 0.7810 0.7034 0.0373 1.0000 Uiso R . . . . . .
H281 H 0.9354 0.7612 0.8196 0.0492 1.0000 Uiso R . . . . . .
H291 H 1.0577 0.7730 0.9240 0.0561 1.0000 Uiso R . . . . . .
H301 H 1.1068 0.7245 1.0606 0.0472 1.0000 Uiso R . . . . . .
H311 H 1.0330 0.6651 1.0949 0.0458 1.0000 Uiso R . . . . . .
H321 H 0.9093 0.6512 0.9895 0.0385 1.0000 Uiso R . . . . . .
H341 H 0.7199 0.6912 0.6149 0.0599 1.0000 Uiso R . . . . . .
H351 H 0.7245 0.6487 0.4898 0.0858 1.0000 Uiso R . . . . . .
H361 H 0.8260 0.5949 0.5070 0.0843 1.0000 Uiso R . . . . . .
H371 H 0.9235 0.5837 0.6513 0.0681 1.0000 Uiso R . . . . . .
H381 H 0.9201 0.6255 0.7786 0.0466 1.0000 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
P1 0.01777(13) 0.02012(14) 0.02012(13) -0.00155(10) 0.00587(11) 0.00013(10)
P2 0.01974(14) 0.02018(14) 0.02165(14) -0.00172(10) 0.00701(11) 0.00078(10)
P3 0.02494(15) 0.02339(15) 0.02051(14) 0.00113(11) 0.01000(12) 0.00370(11)
P4 0.0303(2) 0.0258(2) 0.0321(2) 0.0000 0.0184(2) 0.0000
P5 0.1252(9) 0.0261(3) 0.1380(10) 0.0000 0.1148(9) 0.0000
F1 0.0381(7) 0.0258(6) 0.0481(7) 0.0000 0.0228(6) 0.0000
F2 0.0887(10) 0.0545(7) 0.0500(6) 0.0016(5) 0.0501(7) -0.0047(6)
F3 0.0323(5) 0.0461(6) 0.0697(8) -0.0102(5) 0.0133(5) -0.0034(4)
F4 0.0571(9) 0.0255(6) 0.0802(12) 0.0000 0.0395(9) 0.0000
F5 0.1237(15) 0.0541(8) 0.1395(17) -0.0058(9) 0.1060(14) -0.0128(9)
F6 0.1480(18) 0.0766(11) 0.1412(17) 0.0153(11) 0.1239(16) -0.0063(11)
F7 0.201(3) 0.0547(10) 0.191(3) -0.0246(13) 0.128(2) -0.0535(13)
N1 0.0213(5) 0.0242(5) 0.0258(5) -0.0013(4) 0.0107(4) 0.0004(4)
N2 0.0185(4) 0.0212(5) 0.0264(5) 0.0013(4) 0.0085(4) 0.0026(4)
C1 0.0202(5) 0.0287(6) 0.0360(7) 0.0012(5) 0.0116(5) 0.0026(5)
C2 0.0204(5) 0.0263(6) 0.0338(6) 0.0015(5) 0.0109(5) 0.0042(5)
C3 0.0203(5) 0.0266(6) 0.0243(5) -0.0008(5) 0.0084(4) -0.0019(4)
C4 0.0205(5) 0.0253(6) 0.0252(5) 0.0013(4) 0.0087(4) -0.0003(4)
C5 0.0256(6) 0.0251(6) 0.0337(7) 0.0028(5) 0.0113(5) 0.0008(5)
C6 0.0260(6) 0.0332(7) 0.0325(6) 0.0079(5) 0.0099(5) -0.0024(5)
C7 0.0274(6) 0.0418(8) 0.0269(6) 0.0034(6) 0.0108(5) -0.0057(6)
C8 0.0267(6) 0.0357(7) 0.0251(6) -0.0030(5) 0.0113(5) -0.0050(5)
C9 0.0206(5) 0.0269(6) 0.0249(6) -0.0040(5) 0.0070(5) 0.0010(4)
C10 0.0350(7) 0.0283(6) 0.0289(6) 0.0005(5) 0.0002(6) -0.0005(6)
C11 0.0412(8) 0.0378(8) 0.0292(7) 0.0021(6) -0.0015(6) 0.0053(7)
C12 0.0236(6) 0.0468(9) 0.0317(7) -0.0119(6) -0.0006(5) 0.0048(6)
C13 0.0232(6) 0.0449(8) 0.0382(8) -0.0149(7) 0.0100(6) -0.0085(6)
C14 0.0258(6) 0.0355(7) 0.0309(7) -0.0067(5) 0.0128(5) -0.0069(5)
C15 0.0212(5) 0.0205(5) 0.0286(6) -0.0023(4) 0.0093(5) 0.0001(4)
C16 0.0226(6) 0.0286(6) 0.0306(6) -0.0011(5) 0.0077(5) 0.0009(5)
C17 0.0222(6) 0.0300(7) 0.0419(8) 0.0022(6) 0.0067(5) 0.0019(5)
C18 0.0246(6) 0.0285(7) 0.0582(10) -0.0041(6) 0.0171(7) 0.0031(5)
C19 0.0334(7) 0.0310(7) 0.0480(9) -0.0105(6) 0.0217(7) 0.0008(6)
C20 0.0284(6) 0.0257(6) 0.0323(6) -0.0057(5) 0.0131(5) 0.0006(5)
C21 0.0212(5) 0.0216(5) 0.0205(5) 0.0002(4) 0.0057(4) 0.0005(4)
C22 0.0244(6) 0.0233(6) 0.0278(6) 0.0012(5) 0.0070(5) 0.0030(4)
C23 0.0326(7) 0.0239(6) 0.0281(6) 0.0049(5) 0.0070(5) 0.0039(5)
C24 0.0424(8) 0.0304(7) 0.0272(6) 0.0090(5) 0.0152(6) 0.0035(6)
C25 0.0390(7) 0.0332(7) 0.0262(6) 0.0061(5) 0.0181(6) 0.0067(6)
C26 0.0272(6) 0.0242(6) 0.0208(5) 0.0013(4) 0.0097(4) 0.0045(5)
C27 0.0242(5) 0.0267(6) 0.0258(6) 0.0017(5) 0.0112(5) 0.0016(5)
C28 0.0377(8) 0.0448(9) 0.0338(7) 0.0120(7) 0.0112(6) -0.0086(7)
C29 0.0372(8) 0.0502(10) 0.0454(9) 0.0109(8) 0.0144(7) -0.0140(7)
C30 0.0265(7) 0.0428(8) 0.0399(8) 0.0058(7) 0.0077(6) -0.0039(6)
C31 0.0267(7) 0.0474(9) 0.0346(7) 0.0139(7) 0.0081(6) 0.0024(6)
C32 0.0247(6) 0.0373(7) 0.0301(6) 0.0098(6) 0.0115(5) 0.0020(5)
C33 0.0377(7) 0.0318(7) 0.0250(6) 0.0004(5) 0.0157(5) 0.0090(6)
C34 0.0540(11) 0.0653(12) 0.0257(7) -0.0034(7) 0.0125(7) 0.0276(9)
C35 0.0815(16) 0.0953(19) 0.0254(8) -0.0086(10) 0.0131(9) 0.0445(14)
C36 0.0930(18) 0.0848(17) 0.0346(9) -0.0067(10) 0.0278(11) 0.0444(15)
C37 0.0693(13) 0.0632(13) 0.0435(10) -0.0019(9) 0.0295(10) 0.0314(11)
C38 0.0432(8) 0.0437(8) 0.0332(7) 0.0008(6) 0.0182(7) 0.0153(7)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 0.052107(5)
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
P1 . P2 . 2.2786(4) yes
P1 . N1 . 1.7441(11) yes
P1 . N2 . 1.6926(11) yes
P2 . C4 . 1.7946(14) yes
P2 . C9 . 1.7961(13) yes
P2 . C15 . 1.7875(13) yes
P3 . C26 . 1.8145(13) yes
P3 . C27 . 1.8271(14) yes
P3 . C33 . 1.8252(14) yes
P4 . F3 5_757 1.5938(11) yes
P4 . F2 5_757 1.5839(11) yes
P4 . F1 . 1.6104(14) yes
P4 . F2 . 1.5839(11) yes
P4 . F3 . 1.5938(11) yes
P4 . F4 . 1.5999(15) yes
P5 . F5 5_756 1.5984(19) yes
P5 . F6 5_756 1.5968(16) yes
P5 . F7 5_756 1.570(2) yes
P5 . F5 . 1.5984(19) yes
P5 . F6 . 1.5968(16) yes
P5 . F7 . 1.570(2) yes
N1 . C1 . 1.4804(17) yes
N1 . C3 . 1.4370(17) yes
N2 . C2 . 1.4816(16) yes
N2 . C21 . 1.4132(16) yes
C1 . C2 . 1.510(2) yes
C1 . H11 . 0.985 no
C1 . H12 . 0.965 no
C2 . H21 . 0.977 no
C2 . H22 . 0.972 no
C3 . C4 . 1.4039(19) yes
C3 . C8 . 1.3952(18) yes
C4 . C5 . 1.4001(19) yes
C5 . C6 . 1.388(2) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.388(2) yes
C6 . H61 . 0.926 no
C7 . C8 . 1.388(2) yes
C7 . H71 . 0.943 no
C8 . H81 . 0.935 no
C9 . C10 . 1.387(2) yes
C9 . C14 . 1.3976(19) yes
C10 . C11 . 1.391(2) yes
C10 . H101 . 0.934 no
C11 . C12 . 1.382(3) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.378(3) yes
C12 . H121 . 0.923 no
C13 . C14 . 1.391(2) yes
C13 . H131 . 0.947 no
C14 . H141 . 0.951 no
C15 . C16 . 1.3993(19) yes
C15 . C20 . 1.3967(19) yes
C16 . C17 . 1.388(2) yes
C16 . H161 . 0.940 no
C17 . C18 . 1.378(2) yes
C17 . H171 . 0.945 no
C18 . C19 . 1.389(3) yes
C18 . H181 . 0.939 no
C19 . C20 . 1.393(2) yes
C19 . H191 . 0.920 no
C20 . H201 . 0.933 no
C21 . C22 . 1.4054(18) yes
C21 . C26 . 1.4106(18) yes
C22 . C23 . 1.383(2) yes
C22 . H221 . 0.938 no
C23 . C24 . 1.381(2) yes
C23 . H231 . 0.940 no
C24 . C25 . 1.390(2) yes
C24 . H241 . 0.938 no
C25 . C26 . 1.4004(19) yes
C25 . H251 . 0.942 no
C27 . C28 . 1.390(2) yes
C27 . C32 . 1.3920(19) yes
C28 . C29 . 1.390(2) yes
C28 . H281 . 0.932 no
C29 . C30 . 1.388(2) yes
C29 . H291 . 0.924 no
C30 . C31 . 1.381(2) yes
C30 . H301 . 0.915 no
C31 . C32 . 1.396(2) yes
C31 . H311 . 0.921 no
C32 . H321 . 0.944 no
C33 . C34 . 1.395(2) yes
C33 . C38 . 1.398(2) yes
C34 . C35 . 1.386(2) yes
C34 . H341 . 0.947 no
C35 . C36 . 1.395(3) yes
C35 . H351 . 0.926 no
C36 . C37 . 1.381(3) yes
C36 . H361 . 0.933 no
C37 . C38 . 1.388(2) yes
C37 . H371 . 0.936 no
C38 . H381 . 0.925 no
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
P2 . P1 . N1 . 88.83(4) yes
P2 . P1 . N2 . 111.47(4) yes
N1 . P1 . N2 . 91.36(5) yes
P1 . P2 . C4 . 91.19(4) yes
P1 . P2 . C9 . 120.13(5) yes
C4 . P2 . C9 . 113.32(6) yes
P1 . P2 . C15 . 114.35(4) yes
C4 . P2 . C15 . 106.47(6) yes
C9 . P2 . C15 . 109.46(6) yes
C26 . P3 . C27 . 106.61(6) yes
C26 . P3 . C33 . 103.35(6) yes
C27 . P3 . C33 . 103.30(7) yes
F3 5_757 P4 . F2 5_757 89.13(7) yes
F3 5_757 P4 . F1 . 90.30(5) yes
F2 5_757 P4 . F1 . 89.62(5) yes
F3 5_757 P4 . F2 . 90.88(7) yes
F2 5_757 P4 . F2 . 179.24(10) yes
F1 . P4 . F2 . 89.62(5) yes
F3 5_757 P4 . F3 . 179.40(9) yes
F2 5_757 P4 . F3 . 90.88(7) yes
F1 . P4 . F3 . 90.30(5) yes
F2 . P4 . F3 . 89.13(7) yes
F3 5_757 P4 . F4 . 89.70(5) yes
F2 5_757 P4 . F4 . 90.38(5) yes
F1 . P4 . F4 . 179.993 yes
F2 . P4 . F4 . 90.38(5) yes
F3 . P4 . F4 . 89.70(5) yes
F5 5_756 P5 . F6 5_756 89.02(10) yes
F5 5_756 P5 . F7 5_756 179.38(12) yes
F6 5_756 P5 . F7 5_756 90.39(13) yes
F5 5_756 P5 . F5 . 89.53(15) yes
F6 5_756 P5 . F5 . 89.61(10) yes
F7 5_756 P5 . F5 . 90.65(13) yes
F5 5_756 P5 . F6 . 89.61(10) yes
F6 5_756 P5 . F6 . 178.07(14) yes
F7 5_756 P5 . F6 . 90.98(12) yes
F5 . P5 . F6 . 89.02(10) yes
F5 5_756 P5 . F7 . 90.65(13) yes
F6 5_756 P5 . F7 . 90.98(12) yes
F7 5_756 P5 . F7 . 89.2(2) yes
F5 . P5 . F7 . 179.38(12) yes
F6 . P5 . F7 . 90.39(13) yes
P1 . N1 . C1 . 110.33(9) yes
P1 . N1 . C3 . 112.27(8) yes
C1 . N1 . C3 . 112.97(10) yes
P1 . N2 . C2 . 114.09(9) yes
P1 . N2 . C21 . 125.97(9) yes
C2 . N2 . C21 . 118.21(10) yes
N1 . C1 . C2 . 104.91(10) yes
N1 . C1 . H11 . 110.2 no
C2 . C1 . H11 . 110.6 no
N1 . C1 . H12 . 111.6 no
C2 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.9 no
C1 . C2 . N2 . 106.27(10) yes
C1 . C2 . H21 . 110.5 no
N2 . C2 . H21 . 109.7 no
C1 . C2 . H22 . 110.6 no
N2 . C2 . H22 . 109.8 no
H21 . C2 . H22 . 109.9 no
N1 . C3 . C4 . 118.67(12) yes
N1 . C3 . C8 . 121.41(12) yes
C4 . C3 . C8 . 119.92(13) yes
P2 . C4 . C3 . 113.54(10) yes
P2 . C4 . C5 . 125.89(11) yes
C3 . C4 . C5 . 120.16(13) yes
C4 . C5 . C6 . 119.37(14) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 119.9 no
C5 . C6 . C7 . 120.25(14) yes
C5 . C6 . H61 . 118.7 no
C7 . C6 . H61 . 121.1 no
C6 . C7 . C8 . 121.04(14) yes
C6 . C7 . H71 . 119.9 no
C8 . C7 . H71 . 119.1 no
C3 . C8 . C7 . 119.26(14) yes
C3 . C8 . H81 . 119.5 no
C7 . C8 . H81 . 121.2 no
P2 . C9 . C10 . 119.34(11) yes
P2 . C9 . C14 . 120.15(11) yes
C10 . C9 . C14 . 120.44(13) yes
C9 . C10 . C11 . 119.59(15) yes
C9 . C10 . H101 . 120.6 no
C11 . C10 . H101 . 119.9 no
C10 . C11 . C12 . 119.82(16) yes
C10 . C11 . H111 . 118.9 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . C13 . 120.80(14) yes
C11 . C12 . H121 . 119.0 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C14 . 120.07(15) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 120.5 no
C9 . C14 . C13 . 119.22(15) yes
C9 . C14 . H141 . 120.9 no
C13 . C14 . H141 . 119.9 no
P2 . C15 . C16 . 118.55(10) yes
P2 . C15 . C20 . 121.02(10) yes
C16 . C15 . C20 . 120.40(12) yes
C15 . C16 . C17 . 119.47(14) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.12(14) yes
C16 . C17 . H171 . 118.8 no
C18 . C17 . H171 . 121.1 no
C17 . C18 . C19 . 120.79(14) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 118.8 no
C18 . C19 . C20 . 119.94(15) yes
C18 . C19 . H191 . 120.7 no
C20 . C19 . H191 . 119.4 no
C15 . C20 . C19 . 119.26(14) yes
C15 . C20 . H201 . 120.3 no
C19 . C20 . H201 . 120.4 no
N2 . C21 . C22 . 118.62(12) yes
N2 . C21 . C26 . 122.53(11) yes
C22 . C21 . C26 . 118.82(12) yes
C21 . C22 . C23 . 120.63(13) yes
C21 . C22 . H221 . 120.5 no
C23 . C22 . H221 . 118.9 no
C22 . C23 . C24 . 121.05(13) yes
C22 . C23 . H231 . 118.8 no
C24 . C23 . H231 . 120.1 no
C23 . C24 . C25 . 118.95(13) yes
C23 . C24 . H241 . 120.9 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 121.51(14) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 118.6 no
P3 . C26 . C21 . 118.95(10) yes
P3 . C26 . C25 . 122.02(10) yes
C21 . C26 . C25 . 119.02(12) yes
P3 . C27 . C28 . 123.48(11) yes
P3 . C27 . C32 . 117.77(10) yes
C28 . C27 . C32 . 118.74(13) yes
C27 . C28 . C29 . 120.42(14) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 120.54(15) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 119.8 no
C29 . C30 . C31 . 119.50(15) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.04(14) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 120.5 no
C31 . C32 . C27 . 120.73(14) yes
C31 . C32 . H321 . 120.0 no
C27 . C32 . H321 . 119.3 no
P3 . C33 . C34 . 120.48(12) yes
P3 . C33 . C38 . 120.29(11) yes
C34 . C33 . C38 . 118.76(14) yes
C33 . C34 . C35 . 120.56(17) yes
C33 . C34 . H341 . 120.3 no
C35 . C34 . H341 . 119.1 no
C34 . C35 . C36 . 120.23(19) yes
C34 . C35 . H351 . 119.4 no
C36 . C35 . H351 . 120.3 no
C35 . C36 . C37 . 119.51(17) yes
C35 . C36 . H361 . 119.9 no
C37 . C36 . H361 . 120.5 no
C36 . C37 . C38 . 120.51(18) yes
C36 . C37 . H371 . 118.9 no
C38 . C37 . H371 . 120.6 no
C33 . C38 . C37 . 120.43(16) yes
C33 . C38 . H381 . 120.3 no
C37 . C38 . H381 . 119.3 no
#===END
data_5
_database_code_depnum_ccdc_archive 'CCDC 805667'
#TrackingRef '- combined.cif'
_audit_creation_date 10-06-18
_audit_creation_method CRYSTALS_ver_14.01
_oxford_structure_analysis_title 'gday_1_0m in P2(1)2(1)2(1)'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 11.9962(5)
_cell_length_b 15.9208(7)
_cell_length_c 25.0428(10)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4782.9(3)
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21 '
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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
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'
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'
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'
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'
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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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'
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'
_cell_formula_units_Z 4
# Given Formula = C47 H48 Ag1 Cl1 F3 N2 O5 P3 S1
# Dc = 1.45 Fooo = 2144.00 Mu = 6.80 M = 1046.21
# Found Formula = C47 H48 Ag1 Cl1 F3 N2 O5 P3 S1
# Dc = 1.45 FOOO = 2144.00 Mu = 6.80 M = 1046.21
_chemical_formula_sum 'C47 H48 Ag1 Cl1 F3 N2 O5 P3 S1'
_chemical_formula_moiety 'C47 H48 Ag1 Cl1 F3 N2 O5 P3 S1'
_chemical_compound_source ?
_chemical_formula_weight 1046.21
_cell_measurement_reflns_used 7521
_cell_measurement_theta_min 2
_cell_measurement_theta_max 24
_cell_measurement_temperature 120
_exptl_crystal_description 'plate fragment'
_exptl_crystal_colour colorless
_exptl_crystal_size_min 0.102
_exptl_crystal_size_mid 0.261
_exptl_crystal_size_max 0.524
_exptl_crystal_density_diffrn 1.453
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 2144
_exptl_absorpt_coefficient_mu 0.680
# Sheldrick geometric approximatio 0.84 0.93
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min 0.84
_exptl_absorpt_correction_T_max 0.93
_diffrn_measurement_device-type 'Bruker Kappa Apex2'
_diffrn_measurement_device Area
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_method '\f & \w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement 'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction 'Apex2 (Bruker AXS, 2006)'
_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 120
_diffrn_reflns_number 49684
_reflns_number_total 9326
_diffrn_reflns_av_R_equivalents 0.062
# Number of reflections without Friedels Law is 9326
# Number of reflections with Friedels Law is 5189
# Theoretical number of reflections is about 4700
_diffrn_reflns_theta_min 1.516
_diffrn_reflns_theta_max 25.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full 25.478
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_l_min -29
_diffrn_reflns_limit_l_max 30
_reflns_limit_h_min -14
_reflns_limit_h_max 14
_reflns_limit_k_min 0
_reflns_limit_k_max 19
_reflns_limit_l_min 0
_reflns_limit_l_max 30
_oxford_diffrn_Wilson_B_factor 2.80
_oxford_diffrn_Wilson_scale 182.72
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_diff_density_min -0.56
_refine_diff_density_max 0.98
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 9326
_refine_ls_number_restraints 10
_refine_ls_number_parameters 568
_oxford_refine_ls_R_factor_ref 0.0582
_refine_ls_wR_factor_ref 0.1126
_refine_ls_goodness_of_fit_ref 0.9531
_refine_ls_shift/su_max 0.0038763
_refine_ls_shift/su_mean 0.0033505
# The values computed from all data
_oxford_reflns_number_all 9326
_refine_ls_R_factor_all 0.0582
_refine_ls_wR_factor_all 0.1126
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 7432
_refine_ls_R_factor_gt 0.0420
_refine_ls_wR_factor_gt 0.0968
_refine_ls_abs_structure_Flack -0.05(3)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# 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 ad
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment none # 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:
7.54 11.5 5.76 1.51
;
# Insert your own references if required - in alphabetical order
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, C., 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.
Bruker Analytical X-ray Systems, Inc., 2006. Apex2,
Version 2 User Manual, M86-E01078, Madison, WI.
De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.
Flack, H. D. (1983). Acta Cryst. A39, 876-881.
Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.
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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Ag1 Ag 0.64978(3) 0.51175(2) 0.361721(15) 0.0357 1.0000 Uani . . . . . . .
Cl1 Cl 0.53056(11) 0.45641(9) 0.18420(6) 0.0479 1.0000 Uani . . . . . . .
P1 P 0.73207(10) 0.37172(8) 0.36938(6) 0.0339 1.0000 Uani . . . . . . .
P2 P 0.62749(9) 0.47784(8) 0.25568(5) 0.0334 1.0000 Uani . . . . . . .
P3 P 0.70480(10) 0.65470(8) 0.33794(6) 0.0340 1.0000 Uani . . . . . . .
S1 S 0.37715(9) 0.49716(8) 0.40570(5) 0.0388 1.0000 Uani . . . . . . .
F1 F 0.3445(3) 0.4957(3) 0.50845(14) 0.0812 1.0000 Uani . . . . . . .
F2 F 0.1967(3) 0.5157(3) 0.46303(16) 0.0731 1.0000 Uani . . . . . . .
F3 F 0.3162(4) 0.6144(3) 0.4720(2) 0.1008 1.0000 Uani . . . . . . .
O1 O 0.4917(3) 0.5205(3) 0.41770(16) 0.0484 1.0000 Uani . . . . . . .
O2 O 0.3585(3) 0.4090(2) 0.40531(16) 0.0487 1.0000 Uani . . . . . . .
O3 O 0.3264(3) 0.5446(3) 0.3638(2) 0.0655 1.0000 Uani . . . . . . .
O4 O 0.9249(4) 0.0960(3) 0.30742(18) 0.0591 1.0000 Uani . . . . . . .
O5 O 0.7287(7) 0.3950(8) 0.0043(4) 0.1572 1.0000 Uani D . . . . . .
N1 N 0.7227(3) 0.5486(3) 0.23538(17) 0.0351 1.0000 Uani . . . . . . .
N2 N 0.7206(3) 0.4005(3) 0.25266(18) 0.0354 1.0000 Uani . . . . . . .
C1 C 0.7140(4) 0.3183(3) 0.4335(2) 0.0395 1.0000 Uani . . . . . . .
C2 C 0.7968(6) 0.2696(5) 0.4564(3) 0.0699 1.0000 Uani . . . . . . .
C3 C 0.7788(7) 0.2299(5) 0.5041(3) 0.0763 1.0000 Uani . . . . . . .
C4 C 0.6811(6) 0.2405(5) 0.5313(3) 0.0663 1.0000 Uani . . . . . . .
C5 C 0.5990(6) 0.2909(5) 0.5091(3) 0.0685 1.0000 Uani . . . . . . .
C6 C 0.6153(5) 0.3294(4) 0.4602(3) 0.0570 1.0000 Uani . . . . . . .
C7 C 0.8825(4) 0.3745(3) 0.3577(2) 0.0338 1.0000 Uani . . . . . . .
C8 C 0.9406(4) 0.3050(3) 0.3382(2) 0.0389 1.0000 Uani . . . . . . .
C9 C 1.0544(5) 0.3101(4) 0.3312(2) 0.0442 1.0000 Uani . . . . . . .
C10 C 1.1106(4) 0.3848(4) 0.3411(2) 0.0445 1.0000 Uani . . . . . . .
C11 C 1.0527(4) 0.4532(3) 0.3591(2) 0.0432 1.0000 Uani . . . . . . .
C12 C 0.9383(4) 0.4481(3) 0.3672(2) 0.0403 1.0000 Uani . . . . . . .
C13 C 0.6862(4) 0.2947(3) 0.3204(2) 0.0371 1.0000 Uani . . . . . . .
C14 C 0.6521(4) 0.2135(3) 0.3338(2) 0.0425 1.0000 Uani . . . . . . .
C15 C 0.6259(4) 0.1561(3) 0.2947(3) 0.0486 1.0000 Uani . . . . . . .
C16 C 0.6318(4) 0.1779(3) 0.2415(3) 0.0493 1.0000 Uani . . . . . . .
C17 C 0.6631(4) 0.2586(3) 0.2275(2) 0.0407 1.0000 Uani . . . . . . .
C18 C 0.6902(4) 0.3162(3) 0.2662(2) 0.0352 1.0000 Uani . . . . . . .
C19 C 0.8198(4) 0.4187(4) 0.2197(2) 0.0431 1.0000 Uani . . . . . . .
C20 C 0.8054(4) 0.5084(4) 0.1998(2) 0.0461 1.0000 Uani . . . . . . .
C21 C 0.6900(4) 0.6331(3) 0.2262(2) 0.0347 1.0000 Uani . . . . . . .
C22 C 0.6723(4) 0.6620(3) 0.1740(2) 0.0401 1.0000 Uani . . . . . . .
C23 C 0.6395(4) 0.7440(3) 0.1652(2) 0.0405 1.0000 Uani . . . . . . .
C24 C 0.6209(4) 0.7980(3) 0.2074(2) 0.0402 1.0000 Uani . . . . . . .
C25 C 0.6388(4) 0.7700(3) 0.2588(2) 0.0381 1.0000 Uani . . . . . . .
C26 C 0.6744(4) 0.6885(3) 0.2691(2) 0.0344 1.0000 Uani . . . . . . .
C27 C 0.8534(4) 0.6757(3) 0.3449(2) 0.0359 1.0000 Uani . . . . . . .
C28 C 0.9223(4) 0.6900(4) 0.3020(2) 0.0413 1.0000 Uani . . . . . . .
C29 C 1.0379(5) 0.7004(4) 0.3097(3) 0.0483 1.0000 Uani . . . . . . .
C30 C 1.0826(4) 0.6954(4) 0.3600(3) 0.0492 1.0000 Uani . . . . . . .
C31 C 1.0142(5) 0.6811(4) 0.4026(3) 0.0510 1.0000 Uani . . . . . . .
C32 C 0.9003(5) 0.6706(4) 0.3964(2) 0.0433 1.0000 Uani . . . . . . .
C33 C 0.6373(4) 0.7352(3) 0.37835(19) 0.0366 1.0000 Uani . . . . . . .
C34 C 0.6895(5) 0.8089(4) 0.3936(2) 0.0510 1.0000 Uani . . . . . . .
C35 C 0.6351(6) 0.8688(4) 0.4233(3) 0.0577 1.0000 Uani . . . . . . .
C36 C 0.5260(6) 0.8541(4) 0.4398(3) 0.0604 1.0000 Uani . . . . . . .
C37 C 0.4733(6) 0.7804(5) 0.4252(3) 0.0683 1.0000 Uani . . . . . . .
C38 C 0.5276(5) 0.7210(4) 0.3949(3) 0.0515 1.0000 Uani . . . . . . .
C39 C 0.3057(5) 0.5326(4) 0.4655(3) 0.0554 1.0000 Uani . . . . . . .
C40 C 0.9099(6) 0.0681(4) 0.3607(3) 0.0609 1.0000 Uani . . . . . . .
C41 C 0.9006(7) -0.0263(5) 0.3561(3) 0.0791 1.0000 Uani . . . . . . .
C42 C 0.8412(7) -0.0383(4) 0.3055(3) 0.0690 1.0000 Uani . . . . . . .
C43 C 0.8827(5) 0.0339(4) 0.2721(3) 0.0551 1.0000 Uani . . . . . . .
C44 C 0.8197(10) 0.3444(11) 0.0214(7) 0.1570 1.0000 Uani D . . . . . .
C45 C 0.8956(13) 0.3954(10) 0.0473(8) 0.1908 1.0000 Uani D . . . . . .
C46 C 0.8648(11) 0.4771(10) 0.0412(6) 0.1648 1.0000 Uani D U . . . . .
C47 C 0.7485(11) 0.4785(10) 0.0170(7) 0.1644 1.0000 Uani D U . . . . .
H21 H 0.8649 0.2619 0.4390 0.0870 1.0000 Uiso R . . . . . .
H31 H 0.8364 0.1979 0.5191 0.0921 1.0000 Uiso R . . . . . .
H41 H 0.6699 0.2141 0.5645 0.0810 1.0000 Uiso R . . . . . .
H51 H 0.5314 0.2985 0.5272 0.0850 1.0000 Uiso R . . . . . .
H61 H 0.5592 0.3610 0.4451 0.0699 1.0000 Uiso R . . . . . .
H81 H 0.9031 0.2561 0.3289 0.0468 1.0000 Uiso R . . . . . .
H91 H 1.0923 0.2619 0.3202 0.0529 1.0000 Uiso R . . . . . .
H101 H 1.1870 0.3872 0.3359 0.0544 1.0000 Uiso R . . . . . .
H111 H 1.0902 0.5015 0.3651 0.0515 1.0000 Uiso R . . . . . .
H121 H 0.9012 0.4947 0.3786 0.0477 1.0000 Uiso R . . . . . .
H141 H 0.6482 0.1981 0.3702 0.0508 1.0000 Uiso R . . . . . .
H151 H 0.6049 0.1024 0.3047 0.0579 1.0000 Uiso R . . . . . .
H161 H 0.6154 0.1397 0.2159 0.0573 1.0000 Uiso R . . . . . .
H171 H 0.6660 0.2743 0.1917 0.0507 1.0000 Uiso R . . . . . .
H191 H 0.8853 0.4139 0.2411 0.0522 1.0000 Uiso R . . . . . .
H192 H 0.8238 0.3780 0.1911 0.0513 1.0000 Uiso R . . . . . .
H201 H 0.7756 0.5089 0.1634 0.0558 1.0000 Uiso R . . . . . .
H202 H 0.8729 0.5382 0.2006 0.0559 1.0000 Uiso R . . . . . .
H221 H 0.6839 0.6258 0.1452 0.0490 1.0000 Uiso R . . . . . .
H231 H 0.6292 0.7621 0.1306 0.0484 1.0000 Uiso R . . . . . .
H241 H 0.5986 0.8519 0.2013 0.0476 1.0000 Uiso R . . . . . .
H251 H 0.6263 0.8065 0.2870 0.0452 1.0000 Uiso R . . . . . .
H281 H 0.8924 0.6921 0.2675 0.0516 1.0000 Uiso R . . . . . .
H291 H 1.0847 0.7107 0.2803 0.0575 1.0000 Uiso R . . . . . .
H301 H 1.1588 0.7031 0.3646 0.0586 1.0000 Uiso R . . . . . .
H311 H 1.0434 0.6789 0.4359 0.0607 1.0000 Uiso R . . . . . .
H321 H 0.8564 0.6583 0.4258 0.0529 1.0000 Uiso R . . . . . .
H341 H 0.7634 0.8179 0.3828 0.0606 1.0000 Uiso R . . . . . .
H351 H 0.6706 0.9200 0.4310 0.0702 1.0000 Uiso R . . . . . .
H361 H 0.4884 0.8948 0.4596 0.0735 1.0000 Uiso R . . . . . .
H371 H 0.4000 0.7703 0.4351 0.0801 1.0000 Uiso R . . . . . .
H381 H 0.4919 0.6714 0.3845 0.0617 1.0000 Uiso R . . . . . .
H411 H 0.8568 -0.0483 0.3863 0.1028 1.0000 Uiso R . . . . . .
H412 H 0.9746 -0.0538 0.3553 0.1035 1.0000 Uiso R . . . . . .
H421 H 0.8556 -0.0915 0.2884 0.0831 1.0000 Uiso R . . . . . .
H422 H 0.7617 -0.0321 0.3112 0.0836 1.0000 Uiso R . . . . . .
H431 H 0.8227 0.0571 0.2512 0.0686 1.0000 Uiso R . . . . . .
H432 H 0.9416 0.0160 0.2487 0.0674 1.0000 Uiso R . . . . . .
H441 H 0.7943 0.2994 0.0451 0.2123 1.0000 Uiso R . . . . . .
H442 H 0.8590 0.3224 -0.0102 0.2124 1.0000 Uiso R . . . . . .
H451 H 0.8946 0.3807 0.0849 0.2370 1.0000 Uiso R . . . . . .
H452 H 0.9717 0.3896 0.0330 0.2372 1.0000 Uiso R . . . . . .
H461 H 0.8730 0.5046 0.0759 0.2854 1.0000 Uiso R . . . . . .
H462 H 0.9129 0.5056 0.0149 0.2852 1.0000 Uiso R . . . . . .
H471 H 0.7329 0.5203 -0.0108 0.2820 1.0000 Uiso R . . . . . .
H472 H 0.6963 0.4898 0.0465 0.2819 1.0000 Uiso R . . . . . .
H401 H 0.9724 0.0812 0.3826 0.0730 1.0000 Uiso R . . . . . .
H402 H 0.8447 0.0930 0.3761 0.0732 1.0000 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 0.02725(15) 0.03467(18) 0.04516(19) 0.00301(16) 0.00402(16) 0.00150(15)
Cl1 0.0412(7) 0.0423(7) 0.0601(8) -0.0056(6) -0.0166(6) 0.0047(6)
P1 0.0254(5) 0.0331(6) 0.0432(7) 0.0040(5) 0.0006(5) 0.0011(4)
P2 0.0241(6) 0.0332(6) 0.0428(7) -0.0004(5) -0.0002(5) 0.0003(5)
P3 0.0276(6) 0.0333(6) 0.0410(7) 0.0014(5) 0.0001(5) -0.0009(5)
S1 0.0318(6) 0.0392(7) 0.0453(6) 0.0011(5) 0.0076(4) -0.0006(5)
F1 0.060(2) 0.138(4) 0.0457(18) -0.013(2) 0.0070(17) -0.017(3)
F2 0.0346(15) 0.107(3) 0.077(2) -0.019(2) 0.0186(16) -0.011(2)
F3 0.082(3) 0.074(3) 0.146(5) -0.052(3) 0.047(3) -0.015(2)
O1 0.0314(17) 0.054(2) 0.060(2) -0.006(2) 0.0144(16) -0.0012(17)
O2 0.044(2) 0.043(2) 0.059(2) -0.0038(17) 0.000(2) -0.0005(18)
O3 0.053(2) 0.074(3) 0.069(3) 0.025(3) 0.007(2) 0.008(2)
O4 0.069(3) 0.047(3) 0.061(3) -0.003(2) 0.011(2) -0.005(2)
O5 0.096(6) 0.226(12) 0.150(8) -0.028(8) -0.029(6) 0.015(7)
N1 0.0261(19) 0.033(2) 0.046(2) -0.0002(18) 0.0003(18) 0.0006(16)
N2 0.027(2) 0.034(2) 0.045(2) 0.0000(19) 0.0014(18) -0.0003(16)
C1 0.033(3) 0.034(3) 0.051(3) 0.009(2) 0.001(2) 0.001(2)
C2 0.056(4) 0.087(5) 0.066(4) 0.031(4) 0.017(3) 0.034(4)
C3 0.070(5) 0.088(6) 0.071(5) 0.032(4) 0.012(4) 0.025(4)
C4 0.071(5) 0.068(4) 0.060(4) 0.021(3) 0.008(3) -0.004(3)
C5 0.046(4) 0.085(5) 0.075(5) 0.025(4) 0.014(3) -0.007(3)
C6 0.040(3) 0.067(4) 0.064(4) 0.018(3) 0.003(3) 0.004(3)
C7 0.025(2) 0.040(2) 0.036(3) 0.010(2) 0.000(2) 0.0012(17)
C8 0.033(3) 0.037(3) 0.046(3) 0.002(2) -0.001(2) 0.002(2)
C9 0.031(3) 0.058(4) 0.044(3) -0.001(3) -0.001(2) 0.017(2)
C10 0.023(2) 0.068(4) 0.042(3) 0.005(3) 0.001(2) -0.002(2)
C11 0.029(2) 0.046(3) 0.055(3) 0.002(3) -0.001(3) -0.005(2)
C12 0.027(2) 0.040(3) 0.054(3) 0.003(3) -0.001(2) 0.0040(19)
C13 0.018(2) 0.036(3) 0.058(3) 0.000(2) 0.000(2) 0.0033(18)
C14 0.027(2) 0.032(2) 0.069(4) 0.007(2) -0.001(3) 0.002(2)
C15 0.035(3) 0.030(3) 0.081(5) 0.000(3) 0.001(3) -0.001(2)
C16 0.030(3) 0.033(3) 0.085(5) -0.016(3) -0.003(3) 0.001(2)
C17 0.029(3) 0.039(3) 0.054(3) -0.006(2) 0.000(2) 0.007(2)
C18 0.017(2) 0.032(2) 0.056(3) -0.001(2) -0.004(2) -0.0005(17)
C19 0.030(3) 0.047(3) 0.053(3) 0.004(2) 0.006(2) 0.004(2)
C20 0.038(2) 0.047(3) 0.053(3) 0.005(3) 0.012(2) 0.005(2)
C21 0.021(2) 0.034(3) 0.049(3) 0.000(2) 0.003(2) -0.0044(18)
C22 0.037(3) 0.042(3) 0.041(3) 0.004(2) -0.001(2) -0.001(2)
C23 0.032(3) 0.046(3) 0.044(3) 0.010(2) -0.001(2) -0.002(2)
C24 0.031(3) 0.031(3) 0.058(3) 0.007(2) -0.001(2) 0.0025(19)
C25 0.028(3) 0.038(3) 0.048(3) -0.004(2) 0.000(2) -0.001(2)
C26 0.021(2) 0.040(3) 0.042(3) 0.007(2) -0.0034(19) 0.0015(18)
C27 0.029(2) 0.030(2) 0.049(3) -0.0022(18) -0.001(2) -0.002(2)
C28 0.034(3) 0.048(3) 0.042(3) 0.002(2) -0.001(2) -0.007(2)
C29 0.037(3) 0.058(4) 0.050(4) -0.003(3) 0.007(3) -0.004(3)
C30 0.028(3) 0.056(3) 0.063(4) -0.005(3) -0.007(3) -0.009(2)
C31 0.041(3) 0.060(4) 0.052(3) 0.005(3) -0.009(3) 0.001(3)
C32 0.034(3) 0.049(3) 0.047(3) 0.000(3) -0.002(2) -0.005(2)
C33 0.028(2) 0.041(3) 0.041(3) -0.0004(19) -0.002(2) 0.006(2)
C34 0.050(3) 0.050(3) 0.053(3) -0.011(3) -0.011(3) -0.002(3)
C35 0.064(4) 0.049(3) 0.060(4) -0.008(3) -0.019(3) 0.010(3)
C36 0.078(5) 0.052(4) 0.051(4) -0.005(3) -0.002(3) 0.030(3)
C37 0.058(4) 0.064(4) 0.082(5) 0.019(4) 0.031(4) 0.023(3)
C38 0.045(3) 0.038(3) 0.072(4) 0.006(3) 0.006(3) 0.003(2)
C39 0.040(3) 0.065(4) 0.062(4) -0.016(3) 0.015(3) -0.011(3)
C40 0.065(4) 0.050(3) 0.067(4) -0.005(3) 0.005(4) -0.005(3)
C41 0.094(5) 0.073(5) 0.071(5) 0.003(4) -0.002(4) -0.019(4)
C42 0.078(5) 0.063(4) 0.066(4) -0.011(3) 0.008(4) -0.016(4)
C43 0.058(4) 0.051(4) 0.056(4) -0.005(3) 0.001(3) 0.009(3)
C44 0.078(8) 0.206(16) 0.188(15) -0.057(12) -0.033(8) 0.027(9)
C45 0.152(13) 0.183(16) 0.24(2) 0.057(14) -0.085(13) -0.093(13)
C46 0.145(9) 0.165(10) 0.184(11) 0.051(9) -0.054(8) -0.070(9)
C47 0.145(9) 0.141(9) 0.207(11) 0.058(9) -0.071(8) -0.099(8)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 0.078594(17)
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 . 2.4457(13) yes
Ag1 . P2 . 2.7230(13) yes
Ag1 . P3 . 2.4433(13) yes
Ag1 . O1 . 2.363(3) yes
Cl1 . P2 . 2.1618(18) yes
P1 . C1 . 1.829(6) yes
P1 . C7 . 1.829(4) yes
P1 . C13 . 1.820(6) yes
P2 . N1 . 1.683(4) yes
P2 . N2 . 1.664(4) yes
P3 . C26 . 1.843(5) yes
P3 . C27 . 1.822(5) yes
P3 . C33 . 1.823(5) yes
S1 . O1 . 1.455(4) yes
S1 . O2 . 1.422(4) yes
S1 . O3 . 1.430(5) yes
S1 . C39 . 1.816(6) yes
F1 . C39 . 1.310(8) yes
F2 . C39 . 1.336(7) yes
F3 . C39 . 1.319(8) yes
O4 . C40 . 1.417(9) yes
O4 . C43 . 1.420(8) yes
O5 . C44 . 1.423(15) yes
O5 . C47 . 1.387(17) yes
N1 . C20 . 1.480(6) yes
N1 . C21 . 1.420(7) yes
N2 . C18 . 1.431(7) yes
N2 . C19 . 1.477(6) yes
C1 . C2 . 1.384(8) yes
C1 . C6 . 1.372(8) yes
C2 . C3 . 1.370(10) yes
C2 . H21 . 0.934 no
C3 . C4 . 1.366(10) yes
C3 . H31 . 0.937 no
C4 . C5 . 1.386(10) yes
C4 . H41 . 0.941 no
C5 . C6 . 1.383(10) yes
C5 . H51 . 0.937 no
C6 . H61 . 0.922 no
C7 . C8 . 1.395(7) yes
C7 . C12 . 1.370(7) yes
C8 . C9 . 1.380(8) yes
C8 . H81 . 0.929 no
C9 . C10 . 1.389(9) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.367(8) yes
C10 . H101 . 0.927 no
C11 . C12 . 1.389(7) yes
C11 . H111 . 0.904 no
C12 . H121 . 0.912 no
C13 . C14 . 1.397(7) yes
C13 . C18 . 1.400(8) yes
C14 . C15 . 1.376(8) yes
C14 . H141 . 0.944 no
C15 . C16 . 1.378(9) yes
C15 . H151 . 0.926 no
C16 . C17 . 1.386(8) yes
C16 . H161 . 0.906 no
C17 . C18 . 1.374(8) yes
C17 . H171 . 0.930 no
C19 . C20 . 1.523(8) yes
C19 . H191 . 0.953 no
C19 . H192 . 0.969 no
C20 . H201 . 0.980 no
C20 . H202 . 0.939 no
C21 . C22 . 1.402(8) yes
C21 . C26 . 1.403(7) yes
C22 . C23 . 1.381(7) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.381(8) yes
C23 . H231 . 0.922 no
C24 . C25 . 1.378(8) yes
C24 . H241 . 0.913 no
C25 . C26 . 1.391(7) yes
C25 . H251 . 0.926 no
C27 . C28 . 1.375(8) yes
C27 . C32 . 1.409(8) yes
C28 . C29 . 1.409(8) yes
C28 . H281 . 0.937 no
C29 . C30 . 1.373(9) yes
C29 . H291 . 0.939 no
C30 . C31 . 1.367(9) yes
C30 . H301 . 0.929 no
C31 . C32 . 1.384(8) yes
C31 . H311 . 0.905 no
C32 . H321 . 0.927 no
C33 . C34 . 1.383(8) yes
C33 . C38 . 1.398(8) yes
C34 . C35 . 1.374(9) yes
C34 . H341 . 0.939 no
C35 . C36 . 1.392(10) yes
C35 . H351 . 0.940 no
C36 . C37 . 1.382(11) yes
C36 . H361 . 0.933 no
C37 . C38 . 1.376(9) yes
C37 . H371 . 0.928 no
C38 . H381 . 0.935 no
C40 . C41 . 1.512(10) yes
C40 . H401 . 0.953 no
C40 . H402 . 0.958 no
C41 . C42 . 1.466(11) yes
C41 . H411 . 0.986 no
C41 . H412 . 0.990 no
C42 . C43 . 1.505(9) yes
C42 . H421 . 0.965 no
C42 . H422 . 0.969 no
C43 . H431 . 0.964 no
C43 . H432 . 0.961 no
C44 . C45 . 1.381(15) yes
C44 . H441 . 0.977 no
C44 . H442 . 0.986 no
C45 . C46 . 1.360(17) yes
C45 . H451 . 0.972 no
C45 . H452 . 0.985 no
C46 . C47 . 1.522(13) yes
C46 . H461 . 0.977 no
C46 . H462 . 0.986 no
C47 . H471 . 0.980 no
C47 . H472 . 0.983 no
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 . P2 . 86.29(4) yes
P1 . Ag1 . P3 . 139.39(4) yes
P2 . Ag1 . P3 . 88.48(4) yes
P1 . Ag1 . O1 . 109.34(11) yes
P2 . Ag1 . O1 . 120.77(10) yes
P3 . Ag1 . O1 . 107.85(11) yes
Ag1 . P1 . C1 . 116.41(18) yes
Ag1 . P1 . C7 . 111.35(16) yes
C1 . P1 . C7 . 105.5(2) yes
Ag1 . P1 . C13 . 116.05(17) yes
C1 . P1 . C13 . 104.0(3) yes
C7 . P1 . C13 . 101.9(2) yes
Cl1 . P2 . Ag1 . 153.09(7) yes
Cl1 . P2 . N1 . 102.74(16) yes
Ag1 . P2 . N1 . 95.46(16) yes
Cl1 . P2 . N2 . 101.91(17) yes
Ag1 . P2 . N2 . 97.20(16) yes
N1 . P2 . N2 . 91.5(2) yes
Ag1 . P3 . C26 . 116.52(17) yes
Ag1 . P3 . C27 . 114.30(16) yes
C26 . P3 . C27 . 103.3(2) yes
Ag1 . P3 . C33 . 113.57(17) yes
C26 . P3 . C33 . 103.1(2) yes
C27 . P3 . C33 . 104.6(2) yes
O1 . S1 . O2 . 113.7(2) yes
O1 . S1 . O3 . 114.8(3) yes
O2 . S1 . O3 . 116.7(3) yes
O1 . S1 . C39 . 101.3(2) yes
O2 . S1 . C39 . 103.8(3) yes
O3 . S1 . C39 . 103.9(3) yes
Ag1 . O1 . S1 . 128.4(2) yes
C40 . O4 . C43 . 108.8(5) yes
C44 . O5 . C47 . 110.1(10) yes
P2 . N1 . C20 . 110.3(3) yes
P2 . N1 . C21 . 119.7(3) yes
C20 . N1 . C21 . 119.8(4) yes
P2 . N2 . C18 . 120.8(3) yes
P2 . N2 . C19 . 114.9(3) yes
C18 . N2 . C19 . 121.4(4) yes
P1 . C1 . C2 . 122.7(4) yes
P1 . C1 . C6 . 118.1(4) yes
C2 . C1 . C6 . 119.2(5) yes
C1 . C2 . C3 . 120.5(6) yes
C1 . C2 . H21 . 120.6 no
C3 . C2 . H21 . 118.9 no
C2 . C3 . C4 . 120.9(7) yes
C2 . C3 . H31 . 118.9 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 118.7(7) yes
C3 . C4 . H41 . 120.5 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . C6 . 120.8(6) yes
C4 . C5 . H51 . 119.7 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C1 . 119.8(6) yes
C5 . C6 . H61 . 120.1 no
C1 . C6 . H61 . 120.0 no
P1 . C7 . C8 . 122.0(4) yes
P1 . C7 . C12 . 118.4(4) yes
C8 . C7 . C12 . 119.6(4) yes
C7 . C8 . C9 . 119.4(5) yes
C7 . C8 . H81 . 120.7 no
C9 . C8 . H81 . 119.8 no
C8 . C9 . C10 . 120.5(5) yes
C8 . C9 . H91 . 118.1 no
C10 . C9 . H91 . 121.3 no
C9 . C10 . C11 . 119.6(5) yes
C9 . C10 . H101 . 119.3 no
C11 . C10 . H101 . 121.0 no
C10 . C11 . C12 . 120.2(5) yes
C10 . C11 . H111 . 118.7 no
C12 . C11 . H111 . 121.1 no
C11 . C12 . C7 . 120.5(5) yes
C11 . C12 . H121 . 118.7 no
C7 . C12 . H121 . 120.8 no
P1 . C13 . C14 . 123.3(5) yes
P1 . C13 . C18 . 118.6(4) yes
C14 . C13 . C18 . 118.0(5) yes
C13 . C14 . C15 . 120.7(6) yes
C13 . C14 . H141 . 119.2 no
C15 . C14 . H141 . 120.1 no
C14 . C15 . C16 . 120.6(5) yes
C14 . C15 . H151 . 119.0 no
C16 . C15 . H151 . 120.4 no
C15 . C16 . C17 . 119.5(5) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.3(6) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 119.5 no
N2 . C18 . C13 . 117.9(5) yes
N2 . C18 . C17 . 121.2(5) yes
C13 . C18 . C17 . 120.9(5) yes
N2 . C19 . C20 . 106.0(4) yes
N2 . C19 . H191 . 109.6 no
C20 . C19 . H191 . 110.6 no
N2 . C19 . H192 . 108.9 no
C20 . C19 . H192 . 113.0 no
H191 . C19 . H192 . 108.7 no
C19 . C20 . N1 . 106.5(4) yes
C19 . C20 . H201 . 110.7 no
N1 . C20 . H201 . 108.2 no
C19 . C20 . H202 . 111.7 no
N1 . C20 . H202 . 110.3 no
H201 . C20 . H202 . 109.3 no
N1 . C21 . C22 . 120.3(5) yes
N1 . C21 . C26 . 120.5(5) yes
C22 . C21 . C26 . 119.2(5) yes
C21 . C22 . C23 . 120.2(5) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 120.8(5) yes
C22 . C23 . H231 . 119.0 no
C24 . C23 . H231 . 120.3 no
C23 . C24 . C25 . 119.3(5) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 121.4(5) yes
C24 . C25 . H251 . 118.9 no
C26 . C25 . H251 . 119.7 no
P3 . C26 . C21 . 120.5(4) yes
P3 . C26 . C25 . 120.4(4) yes
C21 . C26 . C25 . 119.1(5) yes
P3 . C27 . C28 . 122.9(4) yes
P3 . C27 . C32 . 117.9(4) yes
C28 . C27 . C32 . 119.0(5) yes
C27 . C28 . C29 . 120.3(5) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.2(5) yes
C28 . C29 . H291 . 120.2 no
C30 . C29 . H291 . 119.6 no
C29 . C30 . C31 . 119.5(5) yes
C29 . C30 . H301 . 119.4 no
C31 . C30 . H301 . 121.1 no
C30 . C31 . C32 . 121.6(6) yes
C30 . C31 . H311 . 119.5 no
C32 . C31 . H311 . 118.9 no
C27 . C32 . C31 . 119.4(5) yes
C27 . C32 . H321 . 120.8 no
C31 . C32 . H321 . 119.7 no
P3 . C33 . C34 . 123.3(4) yes
P3 . C33 . C38 . 117.9(4) yes
C34 . C33 . C38 . 118.8(5) yes
C33 . C34 . C35 . 121.6(6) yes
C33 . C34 . H341 . 118.5 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.3(6) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 120.8 no
C35 . C36 . C37 . 119.7(6) yes
C35 . C36 . H361 . 119.7 no
C37 . C36 . H361 . 120.7 no
C36 . C37 . C38 . 120.8(6) yes
C36 . C37 . H371 . 120.6 no
C38 . C37 . H371 . 118.5 no
C33 . C38 . C37 . 119.9(6) yes
C33 . C38 . H381 . 119.1 no
C37 . C38 . H381 . 121.0 no
S1 . C39 . F2 . 111.2(4) yes
S1 . C39 . F3 . 111.3(4) yes
F2 . C39 . F3 . 107.4(6) yes
S1 . C39 . F1 . 111.7(4) yes
F2 . C39 . F1 . 107.2(5) yes
F3 . C39 . F1 . 107.9(6) yes
O4 . C40 . C41 . 104.5(6) yes
O4 . C40 . H401 . 112.0 no
C41 . C40 . H401 . 108.6 no
O4 . C40 . H402 . 110.7 no
C41 . C40 . H402 . 112.4 no
H401 . C40 . H402 . 108.6 no
C40 . C41 . C42 . 103.3(7) yes
C40 . C41 . H411 . 109.5 no
C42 . C41 . H411 . 111.1 no
C40 . C41 . H412 . 112.0 no
C42 . C41 . H412 . 111.1 no
H411 . C41 . H412 . 109.7 no
C41 . C42 . C43 . 102.7(6) yes
C41 . C42 . H421 . 114.2 no
C43 . C42 . H421 . 111.5 no
C41 . C42 . H422 . 109.6 no
C43 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.3 no
C42 . C43 . O4 . 107.7(5) yes
C42 . C43 . H431 . 110.3 no
O4 . C43 . H431 . 109.8 no
C42 . C43 . H432 . 110.8 no
O4 . C43 . H432 . 108.9 no
H431 . C43 . H432 . 109.3 no
O5 . C44 . C45 . 108.2(14) yes
O5 . C44 . H441 . 111.0 no
C45 . C44 . H441 . 110.6 no
O5 . C44 . H442 . 109.0 no
C45 . C44 . H442 . 105.8 no
H441 . C44 . H442 . 112.1 no
C44 . C45 . C46 . 109.4(14) yes
C44 . C45 . H451 . 107.8 no
C46 . C45 . H451 . 109.6 no
C44 . C45 . H452 . 112.6 no
C46 . C45 . H452 . 107.5 no
H451 . C45 . H452 . 109.9 no
C45 . C46 . C47 . 107.9(11) yes
C45 . C46 . H461 . 107.6 no
C47 . C46 . H461 . 116.0 no
C45 . C46 . H462 . 110.8 no
C47 . C46 . H462 . 105.3 no
H461 . C46 . H462 . 109.2 no
C46 . C47 . O5 . 103.5(12) yes
C46 . C47 . H471 . 117.8 no
O5 . C47 . H471 . 117.0 no
C46 . C47 . H472 . 106.7 no
O5 . C47 . H472 . 103.8 no
H471 . C47 . H472 . 106.7 no
#===END
data_6
_database_code_depnum_ccdc_archive 'CCDC 805668'
#TrackingRef '- combined.cif'
_audit_creation_date 10-09-22
_audit_creation_method CRYSTALS_ver_14.11
_oxford_structure_analysis_title 'gday3_0m in P2(1)/n'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 12.5297(7)
_cell_length_b 13.4232(7)
_cell_length_c 22.7095(13)
_cell_angle_alpha 90
_cell_angle_beta 96.303(2)
_cell_angle_gamma 90
_cell_volume 3796.4(4)
_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
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'
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'
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'
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'
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'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 4
# Given Formula = C38 H32 Cl2 F6 N2 P4 Pt1
# Dc = 1.79 Fooo = 2000.00 Mu = 40.67 M = 1020.56
# Found Formula = C38 H32 Cl2 F6 N2 P4 Pt1
# Dc = 1.79 FOOO = 2000.00 Mu = 40.67 M = 1020.56
_chemical_formula_sum 'C38 H32 Cl2 F6 N2 P4 Pt1'
_chemical_formula_moiety 'C38 H32 Cl2 N2 P3 Pt, F6 P'
_chemical_compound_source ?
_chemical_formula_weight 1020.56
_cell_measurement_reflns_used 7575
_cell_measurement_theta_min 4
_cell_measurement_theta_max 30
_cell_measurement_temperature 120
_exptl_crystal_description parallelepiped
_exptl_crystal_colour colorless
_exptl_crystal_size_min 0.128
_exptl_crystal_size_mid 0.426
_exptl_crystal_size_max 0.494
_exptl_crystal_density_diffrn 1.785
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000 2000
_exptl_absorpt_coefficient_mu 4.067
# Sheldrick geometric approximatio 0.18 0.59
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_absorpt_correction_T_min 0.18
_exptl_absorpt_correction_T_max 0.59
_diffrn_measurement_device_type 'Bruker Kappa Apex2'
_diffrn_measurement_device Area
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_method '\f & \w scans'
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement 'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction 'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)'
_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 120
_diffrn_reflns_number 129888
_reflns_number_total 11052
_diffrn_reflns_av_R_equivalents 0.028
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 11052
# Theoretical number of reflections is about 22141
_diffrn_reflns_theta_min 1.779
_diffrn_reflns_theta_max 29.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 29.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_l_min -31
_diffrn_reflns_limit_l_max 31
_reflns_limit_h_min -17
_reflns_limit_h_max 17
_reflns_limit_k_min 0
_reflns_limit_k_max 18
_reflns_limit_l_min 0
_reflns_limit_l_max 31
_oxford_diffrn_Wilson_B_factor 1.18
_oxford_diffrn_Wilson_scale 158.92
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_diff_density_min -0.74
_refine_diff_density_max 1.83
# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold
# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns 11052
_refine_ls_number_restraints 0
_refine_ls_number_parameters 478
_oxford_refine_ls_R_factor_ref 0.0227
_refine_ls_wR_factor_ref 0.0455
_refine_ls_goodness_of_fit_ref 0.9891
_refine_ls_shift/su_max 0.0035297
_refine_ls_shift/su_mean 0.0001573
# The values computed from all data
_oxford_reflns_number_all 11052
_refine_ls_R_factor_all 0.0227
_refine_ls_wR_factor_all 0.0455
# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 9679
_refine_ls_R_factor_gt 0.0182
_refine_ls_wR_factor_gt 0.0435
# 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 Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 4.96P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# Insert your own references if required - in alphabetical order
_publ_section_references
;
Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.
Bruker Analytical X-ray Systems, Inc., 2006. Apex2,
Version 2 User Manual, M86-E01078, Madison, WI.
De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014.
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790.
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
Pt1 Pt 0.730834(5) 0.562733(5) 0.173237(3) 0.0140 1.0000 Uani . . . . . .
Cl1 Cl 0.79302(4) 0.42216(4) 0.22695(2) 0.0258 1.0000 Uani . . . . . .
Cl2 Cl 0.58688(4) 0.65136(4) 0.04555(2) 0.0229 1.0000 Uani . . . . . .
P1 P 0.86247(4) 0.55124(3) 0.11063(2) 0.0140 1.0000 Uani . . . . . .
P2 P 0.67228(4) 0.69292(3) 0.12436(2) 0.0148 1.0000 Uani . . . . . .
P3 P 0.58805(4) 0.56863(3) 0.22885(2) 0.0154 1.0000 Uani . . . . . .
P4 P 0.27238(5) 0.05954(4) 0.08814(3) 0.0338 1.0000 Uani . . . . . .
F1 F 0.26171(17) 0.16255(15) 0.11888(13) 0.0939 1.0000 Uani . . . . . .
F2 F 0.3201(2) 0.1087(3) 0.03475(13) 0.1086 1.0000 Uani . . . . . .
F3 F 0.38967(14) 0.04602(13) 0.12241(10) 0.0569 1.0000 Uani . . . . . .
F4 F 0.22348(19) 0.0055(2) 0.14161(10) 0.0795 1.0000 Uani . . . . . .
F5 F 0.15341(15) 0.07206(14) 0.05577(10) 0.0619 1.0000 Uani . . . . . .
F6 F 0.2805(2) -0.04801(15) 0.06029(11) 0.0813 1.0000 Uani . . . . . .
N1 N 0.75827(12) 0.77733(11) 0.10697(7) 0.0172 1.0000 Uani . . . . . .
N2 N 0.59223(12) 0.77131(11) 0.15484(7) 0.0167 1.0000 Uani . . . . . .
C1 C 0.79944(14) 0.49272(13) 0.04414(8) 0.0165 1.0000 Uani . . . . . .
C2 C 0.80029(15) 0.53610(15) -0.01150(8) 0.0202 1.0000 Uani . . . . . .
C3 C 0.74181(17) 0.49289(17) -0.06049(9) 0.0250 1.0000 Uani . . . . . .
C4 C 0.68296(17) 0.40729(17) -0.05396(9) 0.0258 1.0000 Uani . . . . . .
C5 C 0.68270(16) 0.36340(15) 0.00141(10) 0.0249 1.0000 Uani . . . . . .
C6 C 0.74057(16) 0.40583(15) 0.05062(9) 0.0206 1.0000 Uani . . . . . .
C7 C 0.97684(14) 0.47639(14) 0.13803(8) 0.0172 1.0000 Uani . . . . . .
C8 C 1.03516(16) 0.50282(15) 0.19154(9) 0.0226 1.0000 Uani . . . . . .
C9 C 1.12318(17) 0.44705(17) 0.21385(10) 0.0283 1.0000 Uani . . . . . .
C10 C 1.15245(17) 0.36341(18) 0.18317(11) 0.0299 1.0000 Uani . . . . . .
C11 C 1.09359(17) 0.33537(16) 0.13074(10) 0.0279 1.0000 Uani . . . . . .
C12 C 1.00552(16) 0.39177(14) 0.10764(9) 0.0212 1.0000 Uani . . . . . .
C13 C 0.91563(14) 0.66961(13) 0.08960(8) 0.0151 1.0000 Uani . . . . . .
C14 C 1.02007(15) 0.66706(14) 0.07279(8) 0.0197 1.0000 Uani . . . . . .
C15 C 1.07323(15) 0.75195(15) 0.05796(9) 0.0219 1.0000 Uani . . . . . .
C16 C 1.02141(16) 0.84298(15) 0.05896(8) 0.0204 1.0000 Uani . . . . . .
C17 C 0.91733(15) 0.84788(14) 0.07415(8) 0.0183 1.0000 Uani . . . . . .
C18 C 0.86260(14) 0.76293(13) 0.09028(8) 0.0156 1.0000 Uani . . . . . .
C19 C 0.71613(16) 0.88007(14) 0.11272(10) 0.0227 1.0000 Uani . . . . . .
C20 C 0.59999(16) 0.86951(14) 0.12580(9) 0.0220 1.0000 Uani . . . . . .
C21 C 0.49082(14) 0.74043(13) 0.17160(8) 0.0163 1.0000 Uani . . . . . .
C22 C 0.40133(15) 0.80119(14) 0.15686(9) 0.0198 1.0000 Uani . . . . . .
C23 C 0.30103(15) 0.77340(15) 0.17146(9) 0.0223 1.0000 Uani . . . . . .
C24 C 0.28738(16) 0.68444(16) 0.20050(9) 0.0239 1.0000 Uani . . . . . .
C25 C 0.37578(16) 0.62417(15) 0.21612(9) 0.0218 1.0000 Uani . . . . . .
C26 C 0.47852(14) 0.65115(14) 0.20264(8) 0.0172 1.0000 Uani . . . . . .
C27 C 0.62742(16) 0.60116(14) 0.30541(8) 0.0193 1.0000 Uani . . . . . .
C28 C 0.73518(18) 0.62254(16) 0.32326(9) 0.0253 1.0000 Uani . . . . . .
C29 C 0.7687(2) 0.64307(17) 0.38256(10) 0.0312 1.0000 Uani . . . . . .
C30 C 0.6951(2) 0.64194(16) 0.42371(10) 0.0318 1.0000 Uani . . . . . .
C31 C 0.5878(2) 0.62354(17) 0.40596(9) 0.0298 1.0000 Uani . . . . . .
C32 C 0.55310(18) 0.60375(16) 0.34682(9) 0.0248 1.0000 Uani . . . . . .
C33 C 0.52759(15) 0.44623(14) 0.22440(8) 0.0183 1.0000 Uani . . . . . .
C34 C 0.49670(18) 0.40861(16) 0.16759(9) 0.0246 1.0000 Uani . . . . . .
C35 C 0.45604(19) 0.31281(17) 0.16060(10) 0.0289 1.0000 Uani . . . . . .
C36 C 0.44649(18) 0.25400(16) 0.21004(11) 0.0289 1.0000 Uani . . . . . .
C37 C 0.47626(19) 0.29089(16) 0.26611(10) 0.0288 1.0000 Uani . . . . . .
C38 C 0.51678(17) 0.38747(15) 0.27350(9) 0.0229 1.0000 Uani . . . . . .
H21 H 0.8390 0.5923 -0.0159 0.0236 1.0000 Uiso . . . . . .
H31 H 0.7422 0.5217 -0.0973 0.0304 1.0000 Uiso . . . . . .
H41 H 0.6433 0.3794 -0.0863 0.0309 1.0000 Uiso . . . . . .
H51 H 0.6433 0.3064 0.0059 0.0298 1.0000 Uiso . . . . . .
H61 H 0.7412 0.3778 0.0882 0.0254 1.0000 Uiso . . . . . .
H81 H 1.0144 0.5570 0.2129 0.0266 1.0000 Uiso . . . . . .
H91 H 1.1609 0.4650 0.2495 0.0344 1.0000 Uiso . . . . . .
H101 H 1.2116 0.3266 0.1984 0.0360 1.0000 Uiso . . . . . .
H111 H 1.1142 0.2798 0.1108 0.0331 1.0000 Uiso . . . . . .
H121 H 0.9669 0.3741 0.0720 0.0252 1.0000 Uiso . . . . . .
H141 H 1.0553 0.6048 0.0726 0.0235 1.0000 Uiso . . . . . .
H151 H 1.1416 0.7485 0.0471 0.0267 1.0000 Uiso . . . . . .
H161 H 1.0559 0.9009 0.0501 0.0248 1.0000 Uiso . . . . . .
H171 H 0.8829 0.9070 0.0737 0.0214 1.0000 Uiso . . . . . .
H191 H 0.7193 0.9162 0.0760 0.0267 1.0000 Uiso . . . . . .
H192 H 0.7578 0.9138 0.1452 0.0265 1.0000 Uiso . . . . . .
H201 H 0.5528 0.8706 0.0902 0.0259 1.0000 Uiso . . . . . .
H202 H 0.5801 0.9214 0.1516 0.0258 1.0000 Uiso . . . . . .
H221 H 0.4092 0.8603 0.1375 0.0234 1.0000 Uiso . . . . . .
H231 H 0.2423 0.8144 0.1615 0.0270 1.0000 Uiso . . . . . .
H241 H 0.2203 0.6646 0.2097 0.0286 1.0000 Uiso . . . . . .
H251 H 0.3661 0.5648 0.2361 0.0262 1.0000 Uiso . . . . . .
H281 H 0.7846 0.6229 0.2956 0.0296 1.0000 Uiso . . . . . .
H291 H 0.8418 0.6569 0.3936 0.0378 1.0000 Uiso . . . . . .
H301 H 0.7184 0.6539 0.4630 0.0380 1.0000 Uiso . . . . . .
H311 H 0.5387 0.6242 0.4321 0.0354 1.0000 Uiso . . . . . .
H321 H 0.4806 0.5928 0.3351 0.0294 1.0000 Uiso . . . . . .
H341 H 0.5038 0.4478 0.1346 0.0307 1.0000 Uiso . . . . . .
H351 H 0.4351 0.2897 0.1220 0.0355 1.0000 Uiso . . . . . .
H361 H 0.4193 0.1889 0.2045 0.0347 1.0000 Uiso . . . . . .
H371 H 0.4683 0.2499 0.2987 0.0353 1.0000 Uiso . . . . . .
H381 H 0.5376 0.4122 0.3111 0.0267 1.0000 Uiso . . . . . .
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
Pt1 0.01436(3) 0.01361(3) 0.01431(3) 0.00106(2) 0.00323(2) 0.00140(2)
Cl1 0.0259(2) 0.0234(2) 0.0294(2) 0.01176(18) 0.00866(18) 0.00801(18)
Cl2 0.0205(2) 0.0272(2) 0.0200(2) -0.00372(17) -0.00189(16) 0.00255(17)
P1 0.01358(19) 0.01390(19) 0.01481(19) -0.00032(15) 0.00241(15) 0.00062(15)
P2 0.01417(19) 0.01409(19) 0.0163(2) 0.00010(16) 0.00239(15) 0.00052(16)
P3 0.0159(2) 0.0168(2) 0.01408(19) 0.00072(16) 0.00336(15) 0.00119(16)
P4 0.0340(3) 0.0249(3) 0.0391(3) 0.0001(2) -0.0109(3) 0.0019(2)
F1 0.0622(13) 0.0433(11) 0.163(2) -0.0489(13) -0.0484(14) 0.0278(9)
F2 0.0780(17) 0.145(3) 0.106(2) 0.076(2) 0.0232(15) 0.0061(17)
F3 0.0371(9) 0.0413(9) 0.0855(14) -0.0153(9) -0.0239(9) 0.0140(7)
F4 0.0715(14) 0.0999(18) 0.0656(14) 0.0376(13) 0.0006(11) 0.0092(13)
F5 0.0470(10) 0.0513(10) 0.0781(13) 0.0214(9) -0.0348(9) -0.0076(8)
F6 0.1071(19) 0.0517(12) 0.0743(15) -0.0308(10) -0.0377(13) 0.0192(11)
N1 0.0166(7) 0.0127(6) 0.0230(8) 0.0015(6) 0.0047(6) 0.0001(5)
N2 0.0157(7) 0.0138(7) 0.0210(7) -0.0003(6) 0.0036(6) 0.0022(5)
C1 0.0151(8) 0.0168(8) 0.0175(8) -0.0028(6) 0.0013(6) 0.0017(6)
C2 0.0190(8) 0.0234(9) 0.0187(8) -0.0015(7) 0.0041(7) -0.0020(7)
C3 0.0228(9) 0.0346(11) 0.0176(9) -0.0019(8) 0.0022(7) -0.0012(8)
C4 0.0213(9) 0.0304(10) 0.0247(10) -0.0103(8) -0.0015(7) -0.0007(8)
C5 0.0216(9) 0.0215(9) 0.0309(10) -0.0042(8) -0.0006(8) -0.0027(7)
C6 0.0205(9) 0.0182(8) 0.0228(9) 0.0005(7) 0.0004(7) 0.0000(7)
C7 0.0145(8) 0.0167(8) 0.0207(8) 0.0036(7) 0.0034(6) 0.0012(6)
C8 0.0211(9) 0.0234(9) 0.0229(9) 0.0024(7) 0.0004(7) -0.0006(7)
C9 0.0222(9) 0.0331(11) 0.0283(10) 0.0111(9) -0.0030(8) -0.0014(8)
C10 0.0197(9) 0.0330(11) 0.0375(12) 0.0173(9) 0.0051(8) 0.0076(8)
C11 0.0254(10) 0.0228(9) 0.0371(12) 0.0078(8) 0.0111(9) 0.0086(8)
C12 0.0210(9) 0.0187(9) 0.0249(9) 0.0020(7) 0.0065(7) 0.0028(7)
C13 0.0155(8) 0.0163(8) 0.0135(7) -0.0007(6) 0.0018(6) -0.0016(6)
C14 0.0187(8) 0.0210(9) 0.0201(8) 0.0004(7) 0.0058(7) 0.0009(7)
C15 0.0177(8) 0.0266(9) 0.0222(9) 0.0018(7) 0.0063(7) -0.0027(7)
C16 0.0214(9) 0.0214(9) 0.0190(8) 0.0016(7) 0.0042(7) -0.0063(7)
C17 0.0215(9) 0.0161(8) 0.0176(8) 0.0002(6) 0.0029(7) -0.0011(7)
C18 0.0156(8) 0.0178(8) 0.0134(7) 0.0002(6) 0.0016(6) -0.0007(6)
C19 0.0221(9) 0.0130(8) 0.0340(11) 0.0022(7) 0.0071(8) 0.0027(7)
C20 0.0217(9) 0.0151(8) 0.0297(10) 0.0039(7) 0.0050(7) 0.0034(7)
C21 0.0159(8) 0.0171(8) 0.0158(8) -0.0030(6) 0.0018(6) 0.0008(6)
C22 0.0192(8) 0.0177(8) 0.0225(9) -0.0020(7) 0.0017(7) 0.0037(7)
C23 0.0168(8) 0.0235(9) 0.0263(9) -0.0035(7) 0.0010(7) 0.0050(7)
C24 0.0171(8) 0.0280(10) 0.0273(10) -0.0034(8) 0.0055(7) 0.0012(7)
C25 0.0201(9) 0.0233(9) 0.0228(9) -0.0001(7) 0.0060(7) 0.0006(7)
C26 0.0157(8) 0.0203(8) 0.0156(8) -0.0013(6) 0.0023(6) 0.0017(6)
C27 0.0259(9) 0.0159(8) 0.0161(8) 0.0000(6) 0.0020(7) 0.0015(7)
C28 0.0264(10) 0.0251(10) 0.0238(10) -0.0021(8) 0.0007(8) -0.0028(8)
C29 0.0373(12) 0.0277(11) 0.0263(11) -0.0067(8) -0.0074(9) -0.0021(9)
C30 0.0523(14) 0.0233(10) 0.0184(9) -0.0040(8) -0.0024(9) 0.0020(9)
C31 0.0456(13) 0.0256(10) 0.0191(9) -0.0032(8) 0.0081(9) 0.0039(9)
C32 0.0306(10) 0.0257(10) 0.0187(9) -0.0013(7) 0.0055(8) 0.0029(8)
C33 0.0164(8) 0.0193(8) 0.0196(8) 0.0005(7) 0.0040(6) -0.0009(6)
C34 0.0310(10) 0.0252(9) 0.0179(9) 0.0001(7) 0.0044(8) -0.0043(8)
C35 0.0330(11) 0.0297(10) 0.0236(10) -0.0056(8) 0.0016(8) -0.0064(9)
C36 0.0292(11) 0.0219(9) 0.0346(11) -0.0003(8) -0.0011(9) -0.0069(8)
C37 0.0329(11) 0.0254(10) 0.0269(10) 0.0076(8) -0.0023(8) -0.0091(8)
C38 0.0258(10) 0.0236(9) 0.0187(9) 0.0022(7) -0.0002(7) -0.0046(7)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 0.075671(5)
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
Pt1 . Cl1 . 2.3339(5) yes
Pt1 . P1 . 2.2980(5) yes
Pt1 . P2 . 2.1553(5) yes
Pt1 . P3 . 2.3018(5) yes
Cl2 . P2 . 2.0588(6) yes
P1 . C1 . 1.8052(19) yes
P1 . C7 . 1.8040(18) yes
P1 . C13 . 1.8071(18) yes
P2 . N1 . 1.6413(16) yes
P2 . N2 . 1.6568(16) yes
P3 . C26 . 1.8126(19) yes
P3 . C27 . 1.8080(19) yes
P3 . C33 . 1.8074(19) yes
P4 . F1 . 1.5612(19) yes
P4 . F2 . 1.556(2) yes
P4 . F3 . 1.5960(17) yes
P4 . F4 . 1.593(2) yes
P4 . F5 . 1.5968(17) yes
P4 . F6 . 1.584(2) yes
N1 . C18 . 1.414(2) yes
N1 . C19 . 1.488(2) yes
N2 . C20 . 1.482(2) yes
N2 . C21 . 1.427(2) yes
C1 . C2 . 1.392(3) yes
C1 . C6 . 1.396(3) yes
C2 . C3 . 1.390(3) yes
C2 . H21 . 0.908 no
C3 . C4 . 1.382(3) yes
C3 . H31 . 0.923 no
C4 . C5 . 1.389(3) yes
C4 . H41 . 0.920 no
C5 . C6 . 1.386(3) yes
C5 . H51 . 0.923 no
C6 . H61 . 0.931 no
C7 . C8 . 1.393(3) yes
C7 . C12 . 1.396(3) yes
C8 . C9 . 1.382(3) yes
C8 . H81 . 0.927 no
C9 . C10 . 1.392(3) yes
C9 . H91 . 0.924 no
C10 . C11 . 1.382(3) yes
C10 . H101 . 0.925 no
C11 . C12 . 1.392(3) yes
C11 . H111 . 0.923 no
C12 . H121 . 0.928 no
C13 . C14 . 1.403(2) yes
C13 . C18 . 1.419(2) yes
C14 . C15 . 1.380(3) yes
C14 . H141 . 0.945 no
C15 . C16 . 1.385(3) yes
C15 . H151 . 0.918 no
C16 . C17 . 1.387(3) yes
C16 . H161 . 0.922 no
C17 . C18 . 1.400(2) yes
C17 . H171 . 0.903 no
C19 . C20 . 1.523(3) yes
C19 . H191 . 0.970 no
C19 . H192 . 0.969 no
C20 . H201 . 0.947 no
C20 . H202 . 0.961 no
C21 . C22 . 1.397(2) yes
C21 . C26 . 1.407(3) yes
C22 . C23 . 1.386(3) yes
C22 . H221 . 0.918 no
C23 . C24 . 1.384(3) yes
C23 . H231 . 0.926 no
C24 . C25 . 1.386(3) yes
C24 . H241 . 0.928 no
C25 . C26 . 1.403(3) yes
C25 . H251 . 0.931 no
C27 . C28 . 1.396(3) yes
C27 . C32 . 1.395(3) yes
C28 . C29 . 1.393(3) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.383(4) yes
C29 . H291 . 0.941 no
C30 . C31 . 1.382(4) yes
C30 . H301 . 0.923 no
C31 . C32 . 1.391(3) yes
C31 . H311 . 0.902 no
C32 . H321 . 0.929 no
C33 . C34 . 1.400(3) yes
C33 . C38 . 1.385(3) yes
C34 . C35 . 1.386(3) yes
C34 . H341 . 0.927 no
C35 . C36 . 1.388(3) yes
C35 . H351 . 0.940 no
C36 . C37 . 1.379(3) yes
C36 . H361 . 0.942 no
C37 . C38 . 1.396(3) yes
C37 . H371 . 0.936 no
C38 . H381 . 0.927 no
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
Cl1 . Pt1 . P1 . 92.752(17) yes
Cl1 . Pt1 . P2 . 179.380(17) yes
P1 . Pt1 . P2 . 87.857(17) yes
Cl1 . Pt1 . P3 . 88.624(17) yes
P1 . Pt1 . P3 . 174.684(16) yes
P2 . Pt1 . P3 . 90.780(17) yes
Pt1 . P1 . C1 . 105.60(6) yes
Pt1 . P1 . C7 . 114.89(6) yes
C1 . P1 . C7 . 107.71(9) yes
Pt1 . P1 . C13 . 114.51(6) yes
C1 . P1 . C13 . 107.56(8) yes
C7 . P1 . C13 . 106.20(8) yes
Cl2 . P2 . Pt1 . 110.06(2) yes
Cl2 . P2 . N1 . 105.68(6) yes
Pt1 . P2 . N1 . 119.23(6) yes
Cl2 . P2 . N2 . 104.75(6) yes
Pt1 . P2 . N2 . 119.15(6) yes
N1 . P2 . N2 . 96.06(8) yes
Pt1 . P3 . C26 . 116.54(6) yes
Pt1 . P3 . C27 . 112.92(7) yes
C26 . P3 . C27 . 106.56(9) yes
Pt1 . P3 . C33 . 106.52(6) yes
C26 . P3 . C33 . 103.87(9) yes
C27 . P3 . C33 . 109.99(9) yes
F1 . P4 . F2 . 91.85(19) yes
F1 . P4 . F3 . 90.12(10) yes
F2 . P4 . F3 . 90.93(14) yes
F1 . P4 . F4 . 90.19(16) yes
F2 . P4 . F4 . 177.95(18) yes
F3 . P4 . F4 . 89.26(12) yes
F1 . P4 . F5 . 89.50(11) yes
F2 . P4 . F5 . 90.90(13) yes
F3 . P4 . F5 . 178.14(13) yes
F4 . P4 . F5 . 88.92(12) yes
F1 . P4 . F6 . 176.54(17) yes
F2 . P4 . F6 . 91.61(18) yes
F3 . P4 . F6 . 89.72(11) yes
F4 . P4 . F6 . 86.35(15) yes
F5 . P4 . F6 . 90.55(12) yes
P2 . N1 . C18 . 128.38(13) yes
P2 . N1 . C19 . 111.73(12) yes
C18 . N1 . C19 . 119.85(15) yes
P2 . N2 . C20 . 107.86(12) yes
P2 . N2 . C21 . 121.63(12) yes
C20 . N2 . C21 . 118.74(15) yes
P1 . C1 . C2 . 122.06(14) yes
P1 . C1 . C6 . 117.58(14) yes
C2 . C1 . C6 . 120.11(17) yes
C1 . C2 . C3 . 119.73(18) yes
C1 . C2 . H21 . 120.3 no
C3 . C2 . H21 . 120.0 no
C2 . C3 . C4 . 120.11(19) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 120.27(18) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.17(19) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.4 no
C1 . C6 . C5 . 119.60(18) yes
C1 . C6 . H61 . 118.8 no
C5 . C6 . H61 . 121.6 no
P1 . C7 . C8 . 118.66(14) yes
P1 . C7 . C12 . 121.36(15) yes
C8 . C7 . C12 . 119.95(17) yes
C7 . C8 . C9 . 120.2(2) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 119.4 no
C8 . C9 . C10 . 119.8(2) yes
C8 . C9 . H91 . 119.4 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . C11 . 120.39(19) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 120.4 no
C10 . C11 . C12 . 120.2(2) yes
C10 . C11 . H111 . 119.4 no
C12 . C11 . H111 . 120.5 no
C7 . C12 . C11 . 119.49(19) yes
C7 . C12 . H121 . 120.1 no
C11 . C12 . H121 . 120.4 no
P1 . C13 . C14 . 115.61(14) yes
P1 . C13 . C18 . 125.93(13) yes
C14 . C13 . C18 . 118.44(16) yes
C13 . C14 . C15 . 122.40(18) yes
C13 . C14 . H141 . 118.2 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 119.00(17) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 120.1 no
C15 . C16 . C17 . 120.08(17) yes
C15 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 121.85(17) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 118.1 no
C13 . C18 . N1 . 124.85(16) yes
C13 . C18 . C17 . 118.22(16) yes
N1 . C18 . C17 . 116.92(16) yes
N1 . C19 . C20 . 106.66(15) yes
N1 . C19 . H191 . 109.8 no
C20 . C19 . H191 . 110.1 no
N1 . C19 . H192 . 109.5 no
C20 . C19 . H192 . 110.0 no
H191 . C19 . H192 . 110.7 no
C19 . C20 . N2 . 106.28(15) yes
C19 . C20 . H201 . 110.6 no
N2 . C20 . H201 . 109.2 no
C19 . C20 . H202 . 111.6 no
N2 . C20 . H202 . 109.9 no
H201 . C20 . H202 . 109.3 no
N2 . C21 . C22 . 118.75(16) yes
N2 . C21 . C26 . 122.03(16) yes
C22 . C21 . C26 . 119.21(17) yes
C21 . C22 . C23 . 120.70(18) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C24 . 120.61(18) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 119.5 no
C23 . C24 . C25 . 119.24(18) yes
C23 . C24 . H241 . 121.2 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 121.34(19) yes
C24 . C25 . H251 . 118.8 no
C26 . C25 . H251 . 119.9 no
P3 . C26 . C21 . 124.36(14) yes
P3 . C26 . C25 . 116.76(14) yes
C21 . C26 . C25 . 118.85(17) yes
P3 . C27 . C28 . 118.81(15) yes
P3 . C27 . C32 . 121.50(16) yes
C28 . C27 . C32 . 119.68(18) yes
C27 . C28 . C29 . 120.0(2) yes
C27 . C28 . H281 . 120.0 no
C29 . C28 . H281 . 120.0 no
C28 . C29 . C30 . 119.9(2) yes
C28 . C29 . H291 . 118.6 no
C30 . C29 . H291 . 121.6 no
C29 . C30 . C31 . 120.3(2) yes
C29 . C30 . H301 . 119.2 no
C31 . C30 . H301 . 120.5 no
C30 . C31 . C32 . 120.4(2) yes
C30 . C31 . H311 . 121.2 no
C32 . C31 . H311 . 118.3 no
C27 . C32 . C31 . 119.6(2) yes
C27 . C32 . H321 . 120.5 no
C31 . C32 . H321 . 119.9 no
P3 . C33 . C34 . 116.82(14) yes
P3 . C33 . C38 . 123.39(15) yes
C34 . C33 . C38 . 119.68(18) yes
C33 . C34 . C35 . 120.07(19) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 120.1 no
C34 . C35 . C36 . 119.9(2) yes
C34 . C35 . H351 . 118.4 no
C36 . C35 . H351 . 121.7 no
C35 . C36 . C37 . 120.26(19) yes
C35 . C36 . H361 . 118.7 no
C37 . C36 . H361 . 121.0 no
C36 . C37 . C38 . 120.17(19) yes
C36 . C37 . H371 . 118.5 no
C38 . C37 . H371 . 121.4 no
C37 . C38 . C33 . 119.92(19) yes
C37 . C38 . H381 . 120.4 no
C33 . C38 . H381 . 119.7 no
_iucr_refine_instruction_details_constraints
;
#
# Punched on 22/09/10 at 08:39:27
#
#LIST 12
BLOCK SCALE X'S, U'S
END
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 22/09/10 at 08:39:27
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#===END