#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:56:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178761 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/15/4101536.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_4101536
loop_
_publ_author_name
'Lukin, Oleg'
'Gramlich, Volker'
'Kandre, Ramchandra'
'Zhun, Igor'
'Felder, Thorsten'
'Schalley, Christoph A'
'Dolgonos, Grigoriy'
_publ_section_title
;
 Designer dendrimers: branched oligosulfonimides with controllable
 molecular architectures.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8964
_journal_page_last               8974
_journal_paper_doi               10.1021/ja061606b
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C44 H44 N3 O10 S4'
_chemical_formula_weight         903.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.416(13)
_cell_angle_beta                 99.884(15)
_cell_angle_gamma                96.367(13)
_cell_formula_units_Z            2
_cell_length_a                   6.9331(14)
_cell_length_b                   18.493(2)
_cell_length_c                   19.158(3)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2157.7(6)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.497
_diffrn_measured_fraction_theta_max 0.497
_diffrn_measurement_method       ' ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12122
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         4.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .95
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             946
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+1.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                2876
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061606bsi20060313_111642.cif
_cod_data_source_block           sim2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.0483(13) 0.2163(4) 0.3266(4) 0.042(2) Uani 1 1 d .
C2 C 0.0175(12) 0.2411(3) 0.2727(3) 0.042(2) Uani 1 1 d .
H2A H 0.1527 0.2512 0.2738 0.051 Uiso 1 1 calc R
C3 C -0.1237(13) 0.2496(4) 0.2189(4) 0.042(2) Uani 1 1 d .
C3B C 0.523(4) 0.0531(10) 0.4706(9) 0.132(8) Uani 1 1 d .
H3BA H 0.5354 0.0880 0.4473 0.158 Uiso 1 1 calc R
C2B C 0.368(3) 0.0462(10) 0.4968(10) 0.136(7) Uani 1 1 d .
H2BA H 0.2789 0.0804 0.4973 0.163 Uiso 1 1 calc R
C1B C 0.329(3) -0.0107(10) 0.5244(8) 0.145(8) Uani 1 1 d .
H1BA H 0.2097 -0.0197 0.5386 0.174 Uiso 1 1 calc R
C4 C -0.3289(13) 0.2352(4) 0.2165(4) 0.047(3) Uani 1 1 d .
H4A H -0.4229 0.2423 0.1802 0.056 Uiso 1 1 calc R
C5 C -0.3866(14) 0.2099(4) 0.2707(4) 0.060(3) Uani 1 1 d .
H5A H -0.5209 0.2003 0.2710 0.073 Uiso 1 1 calc R
C6 C -0.2452(15) 0.1994(4) 0.3232(5) 0.055(3) Uani 1 1 d .
H6A H -0.2858 0.1802 0.3573 0.066 Uiso 1 1 calc R
S7 S 0.1276(3) 0.20727(10) 0.39903(10) 0.0481(7) Uani 1 1 d .
O8 O 0.3090(9) 0.1984(3) 0.3741(3) 0.058(2) Uani 1 1 d .
O9 O 0.0318(10) 0.1488(2) 0.4197(3) 0.063(2) Uani 1 1 d .
N10 N 0.1802(12) 0.2983(3) 0.4779(3) 0.049(2) Uani 1 1 d .
C11 C 0.3723(17) 0.3539(5) 0.4953(4) 0.064(3) Uani 1 1 d .
H11A H 0.4798 0.3244 0.4946 0.077 Uiso 1 1 calc R
H11B H 0.3957 0.3976 0.5481 0.077 Uiso 1 1 calc R
C12 C 0.3791(14) 0.3900(4) 0.4378(4) 0.053(3) Uani 1 1 d .
C13 C 0.5317(15) 0.3842(4) 0.4008(4) 0.063(3) Uani 1 1 d .
H13A H 0.6307 0.3575 0.4112 0.075 Uiso 1 1 calc R
C14 C 0.5434(15) 0.4170(4) 0.3482(5) 0.062(3) Uani 1 1 d .
H14A H 0.6509 0.4134 0.3246 0.074 Uiso 1 1 calc R
C15 C 0.3949(15) 0.4548(4) 0.3310(5) 0.061(3) Uani 1 1 d .
C16 C 0.2387(15) 0.4627(4) 0.3687(5) 0.066(3) Uani 1 1 d .
H16A H 0.1402 0.4897 0.3585 0.079 Uiso 1 1 calc R
C17 C 0.2311(15) 0.4300(4) 0.4216(5) 0.062(3) Uani 1 1 d .
H17A H 0.1262 0.4348 0.4466 0.075 Uiso 1 1 calc R
O18 O 0.3946(11) 0.4901(3) 0.2803(3) 0.080(3) Uani 1 1 d .
C19 C 0.5235(19) 0.4694(5) 0.2281(5) 0.085(4) Uani 1 1 d .
H19A H 0.4942 0.4915 0.1910 0.128 Uiso 1 1 calc R
H19B H 0.5037 0.4115 0.2001 0.128 Uiso 1 1 calc R
H19C H 0.6599 0.4913 0.2578 0.128 Uiso 1 1 calc R
S20 S 0.0473(4) 0.31763(11) 0.54742(11) 0.0581(8) Uani 1 1 d .
O21 O -0.1561(11) 0.2799(4) 0.5087(3) 0.072(2) Uani 1 1 d .
O22 O 0.1014(11) 0.4034(3) 0.5938(3) 0.070(2) Uani 1 1 d .
C23 C 0.1422(17) 0.2693(5) 0.6048(5) 0.052(3) Uani 1 1 d .
C24 C 0.333(2) 0.3007(5) 0.6514(6) 0.074(4) Uani 1 1 d .
H24A H 0.4081 0.3474 0.6544 0.089 Uiso 1 1 calc R
C25 C 0.4128(19) 0.2609(6) 0.6940(5) 0.081(4) Uani 1 1 d .
H25A H 0.5422 0.2818 0.7257 0.098 Uiso 1 1 calc R
C26 C 0.307(2) 0.1924(6) 0.6911(5) 0.078(4) Uani 1 1 d .
C27 C 0.112(2) 0.1656(6) 0.6450(6) 0.078(4) Uani 1 1 d .
H27A H 0.0330 0.1208 0.6435 0.093 Uiso 1 1 calc R
C28 C 0.0334(17) 0.2030(5) 0.6021(5) 0.068(3) Uani 1 1 d .
H28A H -0.0963 0.1825 0.5707 0.082 Uiso 1 1 calc R
C29 C 0.393(3) 0.1481(7) 0.7351(6) 0.118(6) Uani 1 1 d .
H29A H 0.3091 0.0956 0.7156 0.177 Uiso 1 1 calc R
H29B H 0.4005 0.1784 0.7903 0.177 Uiso 1 1 calc R
H29C H 0.5248 0.1419 0.7275 0.177 Uiso 1 1 calc R
S30 S -0.0533(4) 0.28227(11) 0.15009(11) 0.0460(7) Uani 1 1 d .
O31 O -0.1558(10) 0.3452(2) 0.1511(3) 0.061(2) Uani 1 1 d .
O32 O 0.1588(11) 0.2937(3) 0.1632(3) 0.059(2) Uani 1 1 d .
N33 N -0.1423(11) 0.2046(3) 0.0603(3) 0.047(2) Uani 1 1 d .
C34 C -0.0243(13) 0.1397(4) 0.0343(4) 0.056(3) Uani 1 1 d .
H34A H 0.1100 0.1641 0.0373 0.068 Uiso 1 1 calc R
H34B H -0.0847 0.1023 -0.0205 0.068 Uiso 1 1 calc R
C35 C -0.0118(14) 0.0929(4) 0.0827(5) 0.052(3) Uani 1 1 d .
C36 C 0.1662(16) 0.0865(4) 0.1180(5) 0.062(3) Uani 1 1 d .
H36A H 0.2817 0.1109 0.1112 0.074 Uiso 1 1 calc R
C37 C 0.1849(15) 0.0447(4) 0.1644(5) 0.063(3) Uani 1 1 d .
H37A H 0.3099 0.0420 0.1891 0.075 Uiso 1 1 calc R
C38 C 0.0123(17) 0.0077(5) 0.1725(6) 0.061(3) Uani 1 1 d .
C39 C -0.1705(18) 0.0117(5) 0.1360(6) 0.072(4) Uani 1 1 d .
H39A H -0.2865 -0.0138 0.1415 0.087 Uiso 1 1 calc R
C40 C -0.1822(14) 0.0540(4) 0.0908(4) 0.057(3) Uani 1 1 d .
H40A H -0.3069 0.0562 0.0654 0.068 Uiso 1 1 calc R
O41 O 0.0122(15) -0.0341(4) 0.2181(5) 0.094(4) Uani 1 1 d .
C42 C 0.203(2) -0.0319(7) 0.2625(7) 0.104(6) Uani 1 1 d .
H42A H 0.1848 -0.0590 0.2948 0.155 Uiso 1 1 calc R
H42B H 0.2698 0.0235 0.2955 0.155 Uiso 1 1 calc R
H42C H 0.2823 -0.0587 0.2269 0.155 Uiso 1 1 calc R
S43 S -0.3636(4) 0.19606(10) 0.00296(11) 0.0503(7) Uani 1 1 d .
O44 O -0.3855(11) 0.1227(3) -0.0675(3) 0.065(2) Uani 1 1 d .
O45 O -0.5112(10) 0.2027(3) 0.0482(3) 0.067(2) Uani 1 1 d .
C46 C -0.3528(14) 0.2769(4) -0.0224(4) 0.052(3) Uani 1 1 d .
C47 C -0.4916(14) 0.3252(4) -0.0039(5) 0.058(3) Uani 1 1 d .
H47A H -0.5747 0.3180 0.0270 0.070 Uiso 1 1 calc R
C48 C -0.5103(15) 0.3837(5) -0.0298(5) 0.067(3) Uani 1 1 d .
H48A H -0.6045 0.4159 -0.0164 0.080 Uiso 1 1 calc R
C49 C -0.3877(15) 0.3939(4) -0.0759(4) 0.061(3) Uani 1 1 d .
H49A H -0.4065 0.4314 -0.0958 0.073 Uiso 1 1 calc R
C50 C -0.2376(14) 0.3507(4) -0.0939(4) 0.053(3) Uani 1 1 d .
C51 C -0.1092(15) 0.3614(4) -0.1414(4) 0.054(3) Uani 1 1 d .
C52 C 0.0165(16) 0.3094(5) -0.1652(5) 0.070(4) Uani 1 1 d .
H52A H 0.0951 0.3152 -0.1980 0.083 Uiso 1 1 calc R
C53 C 0.0308(15) 0.2476(5) -0.1418(5) 0.071(3) Uani 1 1 d .
H53A H 0.1174 0.2128 -0.1594 0.085 Uiso 1 1 calc R
C54 C -0.0810(14) 0.2384(4) -0.0935(4) 0.059(3) Uani 1 1 d .
H54A H -0.0655 0.1985 -0.0765 0.071 Uiso 1 1 calc R
C55 C -0.2189(13) 0.2871(4) -0.0684(4) 0.049(2) Uani 1 1 d .
N56 N -0.1265(15) 0.4248(4) -0.1651(4) 0.071(3) Uani 1 1 d .
C57 C -0.053(2) 0.4148(7) -0.2351(6) 0.103(5) Uani 1 1 d .
H57A H -0.0982 0.4522 -0.2539 0.154 Uiso 1 1 calc R
H57B H -0.1037 0.3603 -0.2756 0.154 Uiso 1 1 calc R
H57C H 0.0903 0.4253 -0.2217 0.154 Uiso 1 1 calc R
C58 C -0.055(2) 0.5061(5) -0.1013(6) 0.094(6) Uani 1 1 d .
H58A H -0.0983 0.5087 -0.0554 0.141 Uiso 1 1 calc R
H58B H -0.1087 0.5442 -0.1172 0.141 Uiso 1 1 calc R
H58C H 0.0880 0.5192 -0.0891 0.141 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 120.6(7) . .
C6 C1 S7 119.6(5) . .
C2 C1 S7 119.7(6) . .
C3 C2 C1 117.9(7) . .
C2 C3 C4 122.2(6) . .
C2 C3 S30 120.7(6) . .
C4 C3 S30 117.1(6) . .
C2B C3B C1B 122.4(14) . 2_656
C3B C2B C1B 121.9(13) . .
C3B C1B C2B 115.4(16) 2_656 .
C5 C4 C3 117.7(8) . .
C6 C5 C4 120.0(8) . .
C1 C6 C5 121.5(6) . .
O8 S7 O9 120.5(3) . .
O8 S7 N10 105.3(4) . .
O9 S7 N10 108.1(3) . .
O8 S7 C1 108.8(3) . .
O9 S7 C1 107.9(4) . .
N10 S7 C1 105.2(3) . .
C11 N10 S7 118.5(4) . .
C11 N10 S20 119.4(4) . .
S7 N10 S20 120.5(4) . .
N10 C11 C12 113.8(8) . .
C13 C12 C17 118.6(7) . .
C13 C12 C11 120.2(7) . .
C17 C12 C11 121.2(7) . .
C12 C13 C14 121.8(7) . .
C15 C14 C13 119.5(7) . .
C14 C15 O18 123.7(7) . .
C14 C15 C16 120.0(7) . .
O18 C15 C16 116.2(7) . .
C17 C16 C15 119.4(7) . .
C16 C17 C12 120.7(7) . .
C15 O18 C19 118.2(6) . .
O21 S20 O22 119.9(3) . .
O21 S20 N10 108.1(3) . .
O22 S20 N10 104.5(3) . .
O21 S20 C23 109.0(4) . .
O22 S20 C23 109.3(4) . .
N10 S20 C23 105.0(3) . .
C28 C23 C24 120.5(8) . .
C28 C23 S20 121.5(9) . .
C24 C23 S20 117.9(7) . .
C23 C24 C25 118.4(10) . .
C26 C25 C24 122.4(12) . .
C25 C26 C27 116.1(9) . .
C25 C26 C29 122.8(13) . .
C27 C26 C29 121.0(12) . .
C28 C27 C26 122.1(11) . .
C23 C28 C27 120.3(12) . .
O32 S30 O31 121.7(3) . .
O32 S30 N33 105.4(3) . .
O31 S30 N33 106.3(3) . .
O32 S30 C3 107.7(4) . .
O31 S30 C3 108.0(3) . .
N33 S30 C3 107.0(3) . .
C34 N33 S30 117.8(6) . .
C34 N33 S43 120.3(5) . .
S30 N33 S43 121.7(3) . .
N33 C34 C35 113.6(4) . .
C36 C35 C40 118.2(6) . .
C36 C35 C34 120.7(8) . .
C40 C35 C34 121.1(8) . .
C35 C36 C37 122.6(9) . .
C38 C37 C36 117.8(9) . .
C39 C38 C37 120.7(7) . .
C39 C38 O41 116.3(9) . .
C37 C38 O41 123.0(10) . .
C38 C39 C40 119.5(9) . .
C35 C40 C39 121.0(9) . .
C38 O41 C42 116.5(10) . .
O44 S43 O45 118.9(4) . .
O44 S43 N33 104.7(3) . .
O45 S43 N33 108.1(3) . .
O44 S43 C46 108.1(3) . .
O45 S43 C46 107.5(3) . .
N33 S43 C46 109.3(4) . .
C47 C46 C55 121.0(5) . .
C47 C46 S43 117.6(5) . .
C55 C46 S43 121.1(4) . .
C48 C47 C46 121.7(6) . .
C47 C48 C49 119.1(6) . .
C48 C49 C50 122.8(6) . .
C49 C50 C51 123.0(5) . .
C49 C50 C55 118.6(6) . .
C51 C50 C55 118.2(6) . .
C52 C51 N56 122.7(6) . .
C52 C51 C50 119.4(5) . .
N56 C51 C50 117.8(6) . .
C51 C52 C53 122.0(6) . .
C54 C53 C52 120.1(6) . .
C53 C54 C55 121.7(6) . .
C54 C55 C46 124.9(5) . .
C54 C55 C50 118.4(5) . .
C46 C55 C50 116.6(5) . .
C51 N56 C58 114.4(7) . .
C51 N56 C57 115.1(5) . .
C58 N56 C57 112.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.350(13) .
C1 C2 1.411(8) .
C1 S7 1.760(8) .
C2 C3 1.368(10) .
C3 C4 1.407(13) .
C3 S30 1.776(6) .
C3B C2B 1.27(3) .
C3B C1B 1.38(2) 2_656
C2B C1B 1.380(19) .
C1B C3B 1.38(2) 2_656
C4 C5 1.399(9) .
C5 C6 1.370(11) .
S7 O8 1.422(5) .
S7 O9 1.432(5) .
S7 N10 1.680(5) .
N10 C11 1.484(12) .
N10 S20 1.689(5) .
C11 C12 1.510(9) .
C12 C13 1.361(11) .
C12 C17 1.395(11) .
C13 C14 1.381(9) .
C14 C15 1.377(12) .
C15 O18 1.377(8) .
C15 C16 1.390(11) .
C16 C17 1.382(9) .
O18 C19 1.418(9) .
S20 O21 1.421(8) .
S20 O22 1.426(5) .
S20 C23 1.770(8) .
C23 C28 1.343(11) .
C23 C24 1.373(14) .
C24 C25 1.395(12) .
C25 C26 1.365(13) .
C26 C27 1.391(16) .
C26 C29 1.497(11) .
C27 C28 1.361(12) .
S30 O32 1.425(8) .
S30 O31 1.425(4) .
S30 N33 1.673(6) .
N33 C34 1.490(7) .
N33 S43 1.677(7) .
C34 C35 1.507(8) .
C35 C36 1.343(14) .
C35 C40 1.379(11) .
C36 C37 1.400(9) .
C37 C38 1.376(12) .
C38 C39 1.364(16) .
C38 O41 1.385(9) .
C39 C40 1.386(9) .
O41 C42 1.431(18) .
S43 O44 1.434(4) .
S43 O45 1.435(5) .
S43 C46 1.752(6) .
C46 C47 1.376(9) .
C46 C55 1.433(9) .
C47 C48 1.374(9) .
C48 C49 1.378(10) .
C49 C50 1.386(10) .
C50 C51 1.431(9) .
C50 C55 1.457(8) .
C51 C52 1.360(9) .
C51 N56 1.431(8) .
C52 C53 1.396(9) .
C53 C54 1.355(9) .
C54 C55 1.395(9) .
N56 C58 1.452(12) .
N56 C57 1.462(8) .
