#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:42:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180233 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7111938
loop_
_publ_author_name
'Istvan Kocsis'
'Dan Dumitrescu'
'Yves-Marie Legrand'
'Arie van der Lee'
'Ion Grosu'
'Mihail Barboiu'
_publ_section_title
;
 Self-sorting of dynamic metallosupramolecular libraries (DMLs) via
 metal-driven selection
;
_journal_name_full               Chem.Commun.
_journal_page_first              2621
_journal_paper_doi               10.1039/c3cc49673b
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C76 H68 N20 Pb2, 4(C F3 O3 S1)'
_chemical_formula_sum            'C80 H68 F12 N20 O12 Pb2 S4'
_chemical_formula_weight         2272.22
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 98.953(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4956(5)
_cell_length_b                   11.8708(3)
_cell_length_c                   31.4169(10)
_cell_measurement_reflns_used    7771
_cell_measurement_temperature    175
_cell_measurement_theta_max      28.8330
_cell_measurement_theta_min      2.0330
_cell_volume                     8655.8(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details
;
  1 omega  -14.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6454   19.0000 -150.0000 96

  2 omega  -49.00   40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       15.6454  -19.0000    0.0000 89

  3 omega  -25.00    4.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4267  -99.0000 -180.0000 29

  4 omega  -43.00    7.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.4267   77.0000  150.0000 50

;
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0138745000
_diffrn_orient_matrix_UB_12      -0.0315222000
_diffrn_orient_matrix_UB_13      0.0178215000
_diffrn_orient_matrix_UB_21      0.0182606000
_diffrn_orient_matrix_UB_22      -0.0249719000
_diffrn_orient_matrix_UB_23      -0.0133240000
_diffrn_orient_matrix_UB_31      0.0202090000
_diffrn_orient_matrix_UB_32      0.0442072000
_diffrn_orient_matrix_UB_33      0.0051829000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            25217
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.329
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    4.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.48
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0024532
_refine_ls_shift/su_mean         0.0000313
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 18.3 9.89 12.5 9.29 0.559 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0512
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0394
_reflns_limit_h_max              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                8239
_reflns_number_total             10192
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0331
_oxford_refine_ls_scale          0.7360(8)
_oxford_reflns_number_all        10192
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            c3cc49673b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'I 2/c '
_cod_database_code               7111938
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_length_a            23.4906(7)
_cell_oxdiff_length_b            11.8687(3)
_cell_oxdiff_length_c            31.4291(11)
_cell_oxdiff_angle_alpha         90.004(2)
_cell_oxdiff_angle_beta          98.952(3)
_cell_oxdiff_angle_gamma         90.000(2)
_cell_oxdiff_volume              8655.8(4)
_montpellier_reflns_maxres       0.73
_montpellier_reflns_completeness_maxres 86.14
_montpellier_reflns_redundancy_maxres 2.43
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   (  27,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  11,X'S) H   (  26,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
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
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1
-x+1/2,y+1/2,-z+1
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
Pb1 Pb 0.628370(6) 0.560663(12) 0.589170(4) 0.0215 1.0000 Uani .
O4 O 0.68541(19) 0.3570(4) 0.59398(16) 0.0588 1.0000 Uani .
S5 S 0.72551(6) 0.28332(10) 0.57735(4) 0.0353 1.0000 Uani .
O6 O 0.7532(2) 0.3304(4) 0.54424(13) 0.0607 1.0000 Uani .
C58 C 0.7835(2) 0.2714(5) 0.62305(18) 0.0438 1.0000 Uani .
F8 F 0.7636(2) 0.2284(4) 0.65698(11) 0.0714 1.0000 Uani .
F9 F 0.82521(15) 0.2056(3) 0.61429(14) 0.0684 1.0000 Uani .
F10 F 0.8058(2) 0.3716(3) 0.63431(15) 0.0786 1.0000 Uani .
N15 N 0.55495(14) 0.6360(3) 0.63838(11) 0.0231 1.0000 Uani .
C16 C 0.52289(17) 0.5723(4) 0.66104(13) 0.0281 1.0000 Uani .
C17 C 0.53470(18) 0.4501(4) 0.66404(13) 0.0294 1.0000 Uani .
N18 N 0.56292(17) 0.3993(3) 0.63930(12) 0.0309 1.0000 Uani .
C19 C 0.5725(2) 0.2776(4) 0.64654(15) 0.0366 1.0000 Uani .
C20 C 0.5369(2) 0.2069(4) 0.61316(16) 0.0358 1.0000 Uani .
C21 C 0.4770(3) 0.2037(5) 0.6085(2) 0.0490 1.0000 Uani .
C22 C 0.5628(2) 0.1385(4) 0.58557(16) 0.0386 1.0000 Uani .
N2 N 0.5338(2) 0.0709(4) 0.55554(16) 0.0479 1.0000 Uani .
C24 C 0.4768(3) 0.0699(4) 0.55184(18) 0.0439 1.0000 Uani .
C25 C 0.48030(19) 0.6186(5) 0.68198(15) 0.0367 1.0000 Uani .
C26 C 0.4692(2) 0.7323(5) 0.67887(18) 0.0436 1.0000 Uani .
C27 C 0.50125(19) 0.7981(4) 0.65513(16) 0.0361 1.0000 Uani .
C28 C 0.54367(17) 0.7467(4) 0.63552(14) 0.0267 1.0000 Uani .
C32 C 0.39965(18) 0.6219(4) 0.51227(14) 0.0288 1.0000 Uani .
C33 C 0.43511(19) 0.7150(4) 0.50926(14) 0.0332 1.0000 Uani .
C34 C 0.4933(2) 0.7067(4) 0.52474(14) 0.0318 1.0000 Uani .
N35 N 0.51737(15) 0.6129(3) 0.54315(11) 0.0282 1.0000 Uani .
C36 C 0.48309(18) 0.5244(4) 0.54569(13) 0.0268 1.0000 Uani .
C37 C 0.42416(17) 0.5229(4) 0.53024(12) 0.0237 1.0000 Uani .
C38 C 0.38900(18) 0.4192(4) 0.53343(13) 0.0271 1.0000 Uani .
N39 N 0.34708(14) 0.4051(3) 0.49417(11) 0.0246 1.0000 Uani .
C40 C 0.29406(17) 0.4043(4) 0.49777(13) 0.0252 1.0000 Uani .
C41 C 0.24942(17) 0.3932(3) 0.45993(13) 0.0232 1.0000 Uani .
N42 N 0.26676(14) 0.3868(3) 0.42168(11) 0.0229 1.0000 Uani .
C43 C 0.22705(18) 0.3754(4) 0.38650(14) 0.0269 1.0000 Uani .
C44 C 0.2481(2) 0.3645(5) 0.34488(15) 0.0382 1.0000 Uani .
N45 N 0.30063(17) 0.3788(4) 0.34123(13) 0.0403 1.0000 Uani .
C46 C 0.16856(19) 0.3696(4) 0.38807(16) 0.0342 1.0000 Uani .
C47 C 0.15052(19) 0.3762(4) 0.42787(16) 0.0355 1.0000 Uani .
C48 C 0.19094(18) 0.3878(4) 0.46437(15) 0.0311 1.0000 Uani .
N49 N 0.80737(19) 0.9143(4) 0.58800(16) 0.0434 1.0000 Uani .
C50 C 0.7539(2) 0.8869(4) 0.56951(16) 0.0326 1.0000 Uani .
C51 C 0.70689(19) 0.8822(3) 0.59062(14) 0.0276 1.0000 Uani .
C52 C 0.7153(2) 0.9088(5) 0.63409(16) 0.0424 1.0000 Uani .
C53 C 0.7696(2) 0.9374(5) 0.65361(17) 0.0468 1.0000 Uani .
C54 C 0.8141(2) 0.9389(5) 0.62984(18) 0.0459 1.0000 Uani .
C55 C 0.3089(2) 0.5666(7) 0.28165(19) 0.0611 1.0000 Uani .
F56 F 0.4833(3) 0.9441(6) 0.7507(3) 0.0631 0.5000 Uani .
C57 C 0.3695(3) 0.6416(6) 0.23485(18) 0.0561 1.0000 Uani .
O2 O 0.70566(17) 0.1692(3) 0.56965(13) 0.0456 1.0000 Uani .
N5 N 0.3956(2) 0.5429(5) 0.23110(15) 0.0481 1.0000 Uani .
C59 C 0.3779(2) 0.4557(6) 0.25236(16) 0.0445 1.0000 Uani .
C7 C 0.3349(2) 0.4635(6) 0.27819(14) 0.0463 1.0000 Uani .
C11 C 0.4464(3) 0.1348(5) 0.5773(2) 0.0546 1.0000 Uani .
C12 C 0.3266(3) 0.6571(7) 0.2600(2) 0.0631 1.0000 Uani .
N1 N 0.61691(14) 0.7739(3) 0.59038(11) 0.0247 1.0000 Uani .
C2 C 0.57859(18) 0.8158(4) 0.61065(13) 0.0277 1.0000 Uani .
C3 C 0.64807(19) 0.8530(4) 0.56606(14) 0.0299 1.0000 Uani .
C4 C 0.3168(2) 0.3568(6) 0.29877(16) 0.0546 1.0000 Uani .
F4 F 0.4326(4) 1.0269(8) 0.6985(3) 0.0769 0.5000 Uani .
C6 C 0.4391(5) 1.0138(10) 0.7404(4) 0.0470 0.5000 Uani .
H171 H 0.5205 0.4104 0.6856 0.0361 1.0000 Uiso R
H191 H 0.5636 0.2588 0.6748 0.0441 1.0000 Uiso R
H192 H 0.6128 0.2618 0.6458 0.0441 1.0000 Uiso R
H211 H 0.4577 0.2478 0.6260 0.0591 1.0000 Uiso R
H221 H 0.6027 0.1391 0.5882 0.0457 1.0000 Uiso R
H241 H 0.4560 0.0226 0.5311 0.0529 1.0000 Uiso R
H251 H 0.4595 0.5723 0.6977 0.0439 1.0000 Uiso R
H261 H 0.4405 0.7644 0.6923 0.0534 1.0000 Uiso R
H271 H 0.4947 0.8753 0.6519 0.0427 1.0000 Uiso R
H321 H 0.3601 0.6269 0.5026 0.0341 1.0000 Uiso R
H331 H 0.4196 0.7820 0.4971 0.0399 1.0000 Uiso R
H341 H 0.5164 0.7690 0.5223 0.0381 1.0000 Uiso R
H361 H 0.4995 0.4592 0.5583 0.0322 1.0000 Uiso R
H381 H 0.3688 0.4242 0.5580 0.0329 1.0000 Uiso R
H382 H 0.4137 0.3541 0.5367 0.0331 1.0000 Uiso R
H401 H 0.2828 0.4110 0.5248 0.0298 1.0000 Uiso R
H441 H 0.2218 0.3465 0.3204 0.0461 1.0000 Uiso R
H461 H 0.1427 0.3616 0.3628 0.0410 1.0000 Uiso R
H471 H 0.1115 0.3714 0.4302 0.0422 1.0000 Uiso R
H481 H 0.1801 0.3922 0.4916 0.0367 1.0000 Uiso R
H501 H 0.7488 0.8687 0.5404 0.0389 1.0000 Uiso R
H521 H 0.6849 0.9069 0.6498 0.0509 1.0000 Uiso R
H541 H 0.8507 0.9575 0.6434 0.0551 1.0000 Uiso R
H551 H 0.2797 0.5746 0.2983 0.0728 1.0000 Uiso R
H571 H 0.3806 0.7025 0.2199 0.0680 1.0000 Uiso R
H591 H 0.3950 0.3854 0.2493 0.0539 1.0000 Uiso R
H121 H 0.3101 0.7273 0.2618 0.0769 1.0000 Uiso R
H21 H 0.5721 0.8931 0.6098 0.0327 1.0000 Uiso R
H31 H 0.6257 0.9214 0.5603 0.0358 1.0000 Uiso R
H32 H 0.6527 0.8179 0.5389 0.0361 1.0000 Uiso R
H41 H 0.3487 0.3042 0.3017 0.0649 1.0000 Uiso R
H42 H 0.2843 0.3246 0.2801 0.0649 1.0000 Uiso R
H27 H 0.7764 0.9557 0.6827 0.0562 1.0000 Uiso R
H26 H 0.4062 0.1321 0.5741 0.0651 1.0000 Uiso R
O3 O 0.2996(3) 0.8876(7) 0.7583(3) 0.0478 0.5000 Uani .
O5 O 0.3294(4) 1.0290(8) 0.7411(4) 0.0585 0.5000 Uani .
F5 F 0.3334(4) 1.1049(8) 0.7281(4) 0.0893 0.5000 Uani .
F6 F 0.3457(6) 1.0952(11) 0.7950(5) 0.1287 0.5000 Uani .
C5 C 0.3672(9) 1.0568(12) 0.7627(6) 0.0729 0.5000 Uani .
S290 S 0.35968(14) 0.9057(3) 0.75816(11) 0.0362 0.5000 Uani .
S291 S 0.37376(14) 0.9530(3) 0.75625(10) 0.0358 0.5000 Uani .
F30 F 0.4204(5) 1.0939(9) 0.7619(5) 0.0915 0.5000 Uani .
F31 F 0.4523(5) 1.1114(8) 0.7593(4) 0.0773 0.5000 Uani .
O10 O 0.3882(5) 0.9494(11) 0.8023(3) 0.0648 0.5000 Uani .
O11 O 0.3953(5) 0.8738(15) 0.7965(5) 0.1120 0.5000 Uani .
O300 O 0.3684(7) 0.8470(11) 0.7338(5) 0.0576 0.5000 Uani .
O301 O 0.3760(7) 0.8772(18) 0.7186(6) 0.1044 0.5000 Uani .
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'
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'
Pb -3.3944 10.1111 31.0617 0.6902 13.0637 2.3576 18.4420 8.6180 5.9696 47.2579
13.4118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_montpellier_diffrn_reflns_class_number
_montpellier_diffrn_reflns_class_d_res_high
_montpellier_diffrn_reflns_class_d_res_low
_montpellier_diffrn_reflns_class_redundancy
_montpellier_diffrn_reflns_class_av_i/ui
_diffrn_reflns_class_av_R_eq
_montpellier_diffrn_reflns_class_completeness_shell
_montpellier_diffrn_reflns_class_cumul_completeness
0 100.0 1.67 4.1 53.59 0.023 99.7 99.72
1 1.67 1.32 3.4 33.47 0.029 100.0 99.86
2 1.32 1.15 3.0 24.86 0.035 100.0 99.91
3 1.15 1.04 2.5 18.24 0.041 100.0 99.93
4 1.04 0.97 2.3 14.03 0.052 100.0 99.94
5 0.97 0.91 2.2 11.21 0.062 100.0 99.95
6 0.91 0.86 2.0 9.40 0.073 100.0 99.96
7 0.86 0.82 1.9 8.11 0.086 100.0 99.96
8 0.82 0.79 1.7 6.95 0.090 93.9 99.26
9 0.79 0.73 1.2 4.54 0.109 39.5 86.14
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N42 2_666 Pb1 N45 2_666 63.61(11) yes
N42 2_666 Pb1 N39 2_666 60.50(10) yes
N45 2_666 Pb1 N39 2_666 122.75(11) yes
N42 2_666 Pb1 O4 . 75.90(13) yes
N45 2_666 Pb1 O4 . 87.37(15) yes
N39 2_666 Pb1 O4 . 90.54(13) yes
N42 2_666 Pb1 N15 . 135.15(11) yes
N45 2_666 Pb1 N15 . 78.99(11) yes
N39 2_666 Pb1 N15 . 138.27(10) yes
O4 . Pb1 N15 . 128.34(13) yes
N42 2_666 Pb1 N35 . 133.57(11) yes
N45 2_666 Pb1 N35 . 140.68(12) yes
N39 2_666 Pb1 N35 . 78.40(10) yes
O4 . Pb1 N35 . 128.17(13) yes
N15 . Pb1 N35 . 66.04(10) yes
N42 2_666 Pb1 N1 . 82.47(11) yes
N45 2_666 Pb1 N1 . 76.78(14) yes
N39 2_666 Pb1 N1 . 84.68(11) yes
O4 . Pb1 N1 . 157.30(13) yes
N15 . Pb1 N1 . 64.84(11) yes
N35 . Pb1 N1 . 72.56(11) yes
Pb1 . O4 S5 . 148.4(3) yes
O4 . S5 O6 . 115.2(3) yes
O4 . S5 C58 . 102.2(3) yes
O6 . S5 C58 . 103.6(3) yes
O4 . S5 O2 . 114.7(3) yes
O6 . S5 O2 . 114.8(3) yes
C58 . S5 O2 . 104.0(2) yes
S5 . C58 F8 . 110.4(4) yes
S5 . C58 F9 . 111.8(4) yes
F8 . C58 F9 . 107.8(5) yes
S5 . C58 F10 . 110.9(4) yes
F8 . C58 F10 . 107.7(5) yes
F9 . C58 F10 . 108.2(5) yes
Pb1 . N15 C16 . 126.0(3) yes
Pb1 . N15 C28 . 115.6(3) yes
C16 . N15 C28 . 117.7(4) yes
N15 . C16 C17 . 118.1(4) yes
N15 . C16 C25 . 122.0(4) yes
C17 . C16 C25 . 119.9(4) yes
C16 . C17 N18 . 123.1(4) yes
C16 . C17 H171 . 117.4 no
N18 . C17 H171 . 119.5 no
C17 . N18 C19 . 117.3(4) yes
N18 . C19 C20 . 112.8(4) yes
N18 . C19 H191 . 108.5 no
C20 . C19 H191 . 109.6 no
N18 . C19 H192 . 108.2 no
C20 . C19 H192 . 108.5 no
H191 . C19 H192 . 109.2 no
C19 . C20 C21 . 122.4(5) yes
C19 . C20 C22 . 120.8(5) yes
C21 . C20 C22 . 116.8(5) yes
C20 . C21 C11 . 119.7(5) yes
C20 . C21 H211 . 120.2 no
C11 . C21 H211 . 120.1 no
C20 . C22 N2 . 124.1(5) yes
C20 . C22 H221 . 118.3 no
N2 . C22 H221 . 117.6 no
C22 . N2 C24 . 117.6(5) yes
N2 . C24 C11 . 123.3(5) yes
N2 . C24 H241 . 118.5 no
C11 . C24 H241 . 118.2 no
C16 . C25 C26 . 119.7(4) yes
C16 . C25 H251 . 119.7 no
C26 . C25 H251 . 120.7 no
C25 . C26 C27 . 118.7(4) yes
C25 . C26 H261 . 120.7 no
C27 . C26 H261 . 120.6 no
C26 . C27 C28 . 118.7(5) yes
C26 . C27 H271 . 121.3 no
C28 . C27 H271 . 120.0 no
C27 . C28 N15 . 123.2(4) yes
C27 . C28 C2 . 119.3(4) yes
N15 . C28 C2 . 117.5(4) yes
C33 . C32 C37 . 118.9(4) yes
C33 . C32 H321 . 120.1 no
C37 . C32 H321 . 121.0 no
C32 . C33 C34 . 119.2(4) yes
C32 . C33 H331 . 120.3 no
C34 . C33 H331 . 120.5 no
C33 . C34 N35 . 122.7(4) yes
C33 . C34 H341 . 118.3 no
N35 . C34 H341 . 119.0 no
C34 . N35 Pb1 . 133.8(3) yes
C34 . N35 C36 . 117.5(4) yes
Pb1 . N35 C36 . 108.2(3) yes
N35 . C36 C37 . 124.5(4) yes
N35 . C36 H361 . 118.0 no
C37 . C36 H361 . 117.5 no
C36 . C37 C32 . 117.2(4) yes
C36 . C37 C38 . 121.1(4) yes
C32 . C37 C38 . 121.7(4) yes
C37 . C38 N39 . 110.2(3) yes
C37 . C38 H381 . 110.3 no
N39 . C38 H381 . 109.3 no
C37 . C38 H382 . 109.7 no
N39 . C38 H382 . 108.3 no
H381 . C38 H382 . 109.0 no
C38 . N39 Pb1 2_666 124.2(2) yes
C38 . N39 C40 . 117.9(3) yes
Pb1 2_666 N39 C40 . 115.7(3) yes
N39 . C40 C41 . 121.2(4) yes
N39 . C40 H401 . 120.2 no
C41 . C40 H401 . 118.6 no
C40 . C41 N42 . 117.2(3) yes
C40 . C41 C48 . 120.8(4) yes
N42 . C41 C48 . 122.0(4) yes
C41 . N42 Pb1 2_666 122.1(3) yes
C41 . N42 C43 . 118.7(3) yes
Pb1 2_666 N42 C43 . 117.8(3) yes
N42 . C43 C44 . 117.0(4) yes
N42 . C43 C46 . 123.0(4) yes
C44 . C43 C46 . 120.0(4) yes
C43 . C44 N45 . 122.3(4) yes
C43 . C44 H441 . 118.6 no
N45 . C44 H441 . 119.1 no
Pb1 2_666 N45 C44 . 117.4(3) yes
Pb1 2_666 N45 C4 . 125.7(3) yes
C44 . N45 C4 . 116.9(4) yes
C43 . C46 C47 . 118.4(4) yes
C43 . C46 H461 . 119.8 no
C47 . C46 H461 . 121.9 no
C46 . C47 C48 . 119.3(4) yes
C46 . C47 H471 . 120.6 no
C48 . C47 H471 . 120.1 no
C41 . C48 C47 . 118.7(4) yes
C41 . C48 H481 . 120.0 no
C47 . C48 H481 . 121.2 no
C50 . N49 C54 . 116.2(4) yes
N49 . C50 C51 . 124.7(5) yes
N49 . C50 H501 . 117.0 no
C51 . C50 H501 . 118.3 no
C50 . C51 C52 . 117.6(4) yes
C50 . C51 C3 . 120.1(4) yes
C52 . C51 C3 . 122.3(4) yes
C51 . C52 C53 . 118.6(5) yes
C51 . C52 H521 . 120.9 no
C53 . C52 H521 . 120.5 no
C52 . C53 C54 . 119.6(5) yes
C52 . C53 H27 . 120.4 no
C54 . C53 H27 . 120.0 no
C53 . C54 N49 . 123.3(5) yes
C53 . C54 H541 . 118.9 no
N49 . C54 H541 . 117.8 no
C7 . C55 C12 . 118.9(5) yes
C7 . C55 H551 . 120.6 no
C12 . C55 H551 . 120.5 no
F56 6_656 F56 C6 . 136.9(9) yes
N5 . C57 C12 . 123.4(7) yes
N5 . C57 H571 . 118.2 no
C12 . C57 H571 . 118.4 no
C57 . N5 C59 . 117.0(5) yes
N5 . C59 C7 . 123.4(6) yes
N5 . C59 H591 . 117.9 no
C7 . C59 H591 . 118.7 no
C59 . C7 C55 . 118.4(6) yes
C59 . C7 C4 . 118.0(6) yes
C55 . C7 C4 . 123.5(5) yes
C21 . C11 C24 . 118.4(6) yes
C21 . C11 H26 . 120.1 no
C24 . C11 H26 . 121.4 no
C57 . C12 C55 . 118.9(7) yes
C57 . C12 H121 . 120.2 no
C55 . C12 H121 . 120.9 no
Pb1 . N1 C2 . 118.5(3) yes
Pb1 . N1 C3 . 124.3(3) yes
C2 . N1 C3 . 117.0(4) yes
C28 . C2 N1 . 122.8(4) yes
C28 . C2 H21 . 117.6 no
N1 . C2 H21 . 119.6 no
C51 . C3 N1 . 111.6(3) yes
C51 . C3 H31 . 109.2 no
N1 . C3 H31 . 109.4 no
C51 . C3 H32 . 109.2 no
N1 . C3 H32 . 108.3 no
H31 . C3 H32 . 109.1 no
C7 . C4 N45 . 111.7(5) yes
C7 . C4 H41 . 108.4 no
N45 . C4 H41 . 109.5 no
C7 . C4 H42 . 108.7 no
N45 . C4 H42 . 109.3 no
H41 . C4 H42 . 109.3 no
F56 . C6 F4 . 106.4(10) yes
F56 . C6 S291 . 110.2(8) yes
F4 . C6 S291 . 110.4(9) yes
F56 . C6 F30 . 130.8(12) yes
F4 . C6 F30 . 116.4(12) yes
S291 . C6 F30 . 77.3(8) yes
F56 . C6 F31 . 108.4(10) yes
F4 . C6 F31 . 109.4(11) yes
S291 . C6 F31 . 111.9(9) yes
F30 . C6 F31 . 35.6(6) yes
S290 . O3 S291 . 15.34(19) yes
F5 . O5 C5 . 82.1(13) yes
F5 . O5 S290 . 148.8(11) yes
C5 . O5 S290 . 78.5(10) yes
F5 . O5 S291 . 127.4(11) yes
C5 . O5 S291 . 59.4(9) yes
S290 . O5 S291 . 22.5(2) yes
O5 . F5 C5 . 51.5(9) yes
O5 . F5 S291 . 31.1(6) yes
C5 . F5 S291 . 33.2(7) yes
F5 . C5 F6 . 103.2(15) yes
F5 . C5 O5 . 46.4(11) yes
F6 . C5 O5 . 102.7(17) yes
F5 . C5 S290 . 108.3(13) yes
F6 . C5 S290 . 111.7(12) yes
O5 . C5 S290 . 65.6(9) yes
F5 . C5 S291 . 110.5(15) yes
F6 . C5 S291 . 123.2(15) yes
O5 . C5 S291 . 73.1(11) yes
S290 . C5 S291 . 14.2(3) yes
F5 . C5 F30 . 106.1(13) yes
F6 . C5 F30 . 112.6(16) yes
O5 . C5 F30 . 140.4(18) yes
S290 . C5 F30 . 114.1(11) yes
S291 . C5 F30 . 100.4(13) yes
F5 . C5 O10 . 155.5(15) yes
F6 . C5 O10 . 78.8(12) yes
O5 . C5 O10 . 109.2(13) yes
S290 . C5 O10 . 50.4(6) yes
S291 . C5 O10 . 52.5(8) yes
F30 . C5 O10 . 95.2(14) yes
C5 . S290 O5 . 35.9(7) yes
C5 . S290 O3 . 103.5(7) yes
O5 . S290 O3 . 76.2(5) yes
C5 . S290 O10 . 64.5(8) yes
O5 . S290 O10 . 95.6(6) yes
O3 . S290 O10 . 109.9(5) yes
C5 . S290 O11 . 99.3(10) yes
O5 . S290 O11 . 132.3(10) yes
O3 . S290 O11 . 114.4(7) yes
O10 . S290 O11 . 36.8(8) yes
C5 . S290 O300 . 132.2(8) yes
O5 . S290 O300 . 117.1(8) yes
O3 . S290 O300 . 101.7(9) yes
O10 . S290 O300 . 139.1(10) yes
O11 . S290 O300 . 106.3(12) yes
C5 . S290 O301 . 105.9(11) yes
O5 . S290 O301 . 95.1(10) yes
O3 . S290 O301 . 112.0(8) yes
O10 . S290 O301 . 138.1(8) yes
O11 . S290 O301 . 119.2(12) yes
O300 . S290 O301 . 26.3(11) yes
O3 . S291 C6 . 166.4(5) yes
O3 . S291 F5 . 90.5(4) yes
C6 . S291 F5 . 83.8(5) yes
O3 . S291 O5 . 69.0(5) yes
C6 . S291 O5 . 105.3(6) yes
F5 . S291 O5 . 21.6(5) yes
O3 . S291 C5 . 104.7(9) yes
C6 . S291 C5 . 77.8(9) yes
F5 . S291 C5 . 36.4(10) yes
O5 . S291 C5 . 47.5(10) yes
O3 . S291 F30 . 145.7(5) yes
C6 . S291 F30 . 38.9(5) yes
F5 . S291 F30 . 62.4(5) yes
O5 . S291 F30 . 81.9(6) yes
C5 . S291 F30 . 41.0(9) yes
O3 . S291 O10 . 91.6(5) yes
C6 . S291 O10 . 102.1(6) yes
F5 . S291 O10 . 117.2(6) yes
O5 . S291 O10 . 114.0(6) yes
C5 . S291 O10 . 83.2(10) yes
O3 . S291 O11 . 85.0(5) yes
C6 . S291 O11 . 105.8(6) yes
F5 . S291 O11 . 151.8(9) yes
O5 . S291 O11 . 140.8(8) yes
C5 . S291 O11 . 118.6(12) yes
O3 . S291 O300 . 69.6(6) yes
C6 . S291 O300 . 103.0(6) yes
F5 . S291 O300 . 122.0(7) yes
O5 . S291 O300 . 113.1(8) yes
C5 . S291 O300 . 158.4(12) yes
O3 . S291 O301 . 85.8(7) yes
C6 . S291 O301 . 83.6(8) yes
F5 . S291 O301 . 104.2(10) yes
O5 . S291 O301 . 103.6(9) yes
C5 . S291 O301 . 137.4(13) yes
F30 . S291 O10 . 84.0(7) yes
F30 . S291 O11 . 108.8(7) yes
O10 . S291 O11 . 35.5(8) yes
F30 . S291 O300 . 141.6(7) yes
O10 . S291 O300 . 117.2(8) yes
O11 . S291 O300 . 82.3(10) yes
F30 . S291 O301 . 119.4(9) yes
O10 . S291 O301 . 138.5(11) yes
O11 . S291 O301 . 103.1(12) yes
O300 . S291 O301 . 25.3(9) yes
S291 . F30 C5 . 38.6(7) yes
S291 . F30 C6 . 63.8(7) yes
C5 . F30 C6 . 99.5(10) yes
S291 . F30 F31 . 136.4(15) yes
C5 . F30 F31 . 173.8(19) yes
C6 . F30 F31 . 74.6(14) yes
C6 . F31 F30 . 69.8(13) yes
C5 . O10 S290 . 65.1(7) yes
C5 . O10 S291 . 44.3(6) yes
S290 . O10 S291 . 25.4(2) yes
C5 . O10 O11 . 125.7(15) yes
S290 . O10 O11 . 64.2(12) yes
S291 . O10 O11 . 81.5(13) yes
S291 . O11 S290 . 24.4(2) yes
S291 . O11 O10 . 63.0(9) yes
S290 . O11 O10 . 79.0(11) yes
S291 . O300 S290 . 25.6(4) yes
S291 . O301 S290 . 26.1(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pb1 N42 2_666 2.615(3) yes
Pb1 N45 2_666 2.635(4) yes
Pb1 N39 2_666 2.797(3) yes
Pb1 O4 . 2.757(4) yes
Pb1 N15 . 2.645(3) yes
Pb1 N35 . 2.847(4) yes
Pb1 N1 . 2.546(4) yes
O4 S5 . 1.442(4) yes
S5 O6 . 1.424(4) yes
S5 C58 . 1.824(5) yes
S5 O2 . 1.440(4) yes
C58 F8 . 1.330(7) yes
C58 F9 . 1.316(6) yes
C58 F10 . 1.325(7) yes
N15 C16 . 1.346(5) yes
N15 C28 . 1.340(6) yes
C16 C17 . 1.477(6) yes
C16 C25 . 1.393(6) yes
C17 N18 . 1.252(6) yes
C17 H171 . 0.928 no
N18 C19 . 1.474(6) yes
C19 C20 . 1.494(7) yes
C19 H191 . 0.970 no
C19 H192 . 0.971 no
C20 C21 . 1.390(8) yes
C20 C22 . 1.396(7) yes
C21 C11 . 1.388(8) yes
C21 H211 . 0.928 no
C22 N2 . 1.341(7) yes
C22 H221 . 0.927 no
N2 C24 . 1.325(8) yes
C24 C11 . 1.387(9) yes
C24 H241 . 0.939 no
C25 C26 . 1.375(8) yes
C25 H251 . 0.928 no
C26 C27 . 1.381(7) yes
C26 H261 . 0.932 no
C27 C28 . 1.391(6) yes
C27 H271 . 0.933 no
C28 C2 . 1.468(6) yes
C32 C33 . 1.396(6) yes
C32 C37 . 1.390(6) yes
C32 H321 . 0.934 no
C33 C34 . 1.381(6) yes
C33 H331 . 0.931 no
C34 N35 . 1.339(6) yes
C34 H341 . 0.927 no
N35 C36 . 1.334(6) yes
C36 C37 . 1.394(6) yes
C36 H361 . 0.926 no
C37 C38 . 1.494(6) yes
C38 N39 . 1.463(5) yes
C38 H381 . 0.969 no
C38 H382 . 0.963 no
N39 C40 . 1.268(5) yes
C40 C41 . 1.464(6) yes
C40 H401 . 0.930 no
C41 N42 . 1.330(5) yes
C41 C48 . 1.404(5) yes
N42 C43 . 1.338(5) yes
C43 C44 . 1.474(6) yes
C43 C46 . 1.385(6) yes
C44 N45 . 1.268(6) yes
C44 H441 . 0.934 no
N45 C4 . 1.466(6) yes
C46 C47 . 1.384(7) yes
C46 H461 . 0.925 no
C47 C48 . 1.377(7) yes
C47 H471 . 0.933 no
C48 H481 . 0.932 no
N49 C50 . 1.339(7) yes
N49 C54 . 1.332(7) yes
C50 C51 . 1.376(6) yes
C50 H501 . 0.929 no
C51 C52 . 1.386(6) yes
C51 C3 . 1.514(6) yes
C52 C53 . 1.368(7) yes
C52 H521 . 0.930 no
C53 C54 . 1.377(8) yes
C53 H27 . 0.929 no
C54 H541 . 0.925 no
C55 C7 . 1.379(10) yes
C55 C12 . 1.371(11) yes
C55 H551 . 0.930 no
F56 F56 6_656 0.791(12) yes
F56 C6 . 1.329(13) yes
C57 N5 . 1.336(8) yes
C57 C12 . 1.384(8) yes
C57 H571 . 0.921 no
N5 C59 . 1.333(8) yes
C59 C7 . 1.394(6) yes
C59 H591 . 0.938 no
C7 C4 . 1.514(9) yes
C11 H26 . 0.934 no
C12 H121 . 0.925 no
N1 C2 . 1.281(5) yes
N1 C3 . 1.475(5) yes
C2 H21 . 0.931 no
C3 H31 . 0.969 no
C3 H32 . 0.972 no
C4 H41 . 0.968 no
C4 H42 . 0.965 no
F4 C6 . 1.313(14) yes
C6 S291 . 1.833(13) yes
C6 F30 . 1.282(16) yes
C6 F31 . 1.317(15) yes
O3 S290 . 1.428(8) yes
O3 S291 . 1.917(9) yes
O5 F5 . 1.001(12) yes
O5 C5 . 1.08(2) yes
O5 S290 . 1.678(10) yes
O5 S291 . 1.404(9) yes
F5 C5 . 1.37(2) yes
F5 S291 . 2.162(9) yes
F6 C5 . 1.283(18) yes
C5 S290 . 1.806(14) yes
C5 S291 . 1.263(14) yes
C5 F30 . 1.33(2) yes
C5 O10 . 1.80(2) yes
S290 O10 . 1.535(12) yes
S290 O11 . 1.408(11) yes
S290 O300 . 1.077(15) yes
S290 O301 . 1.397(16) yes
S291 F30 . 1.992(11) yes
S291 O10 . 1.436(11) yes
S291 O11 . 1.594(10) yes
S291 O300 . 1.437(16) yes
S291 O301 . 1.492(13) yes
F30 F31 . 0.796(11) yes
O10 O11 . 0.94(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 H221 O2 . 160.67(14) 0.927 2.600 3.488(8) yes
C25 H251 N5 5_565 172.52(16) 0.928 2.391 3.313(8) yes
C26 H261 O300 . 175.6(4) 0.932 2.494 3.424(8) yes
C26 H261 O301 . 167.7(6) 0.932 2.273 3.190(8) yes
C44 H441 O3 8_545 140.9(2) 0.934 2.494 3.273(8) yes
C44 H441 O300 8_545 160.4(3) 0.934 2.504 3.398(8) yes
C44 H441 O301 8_545 145.7(5) 0.934 2.456 3.270(8) yes
C46 H461 O301 8_545 147.7(4) 0.925 2.535 3.354(8) yes
C48 H481 O2 7_454 144.45(13) 0.932 2.539 3.341(8) yes
C52 H521 O10 6_656 165.7(3) 0.930 2.503 3.413(8) yes
C4 H41 O11 5_564 156.4(3) 0.968 2.397 3.307(8) yes
C4 H42 O3 8_545 136.9(3) 0.965 2.274 3.051(8) yes
