34,35-Dimethyl-13,20-dioxa-10,23-diaza-3,30-dithiapentacyclo[30.4.0.0^4,9^.0^14,19^.0^24,29^]hexatriconta-1(36),4,6,8,14,16,18,24,26,28,32,34-dodecane-11,22-dione
Sundari Bhaskaran; S. Selvanayagam; V. Rajakannan; D. Velmurugan; K. Ravikumar; A. Mohammed Abdul Rasheed; P. Rajakumar; Acta Crystallographica Section E 59 (2003) o1304–o1306; doi:10.1107/S160053680301660X

data_2202482
_publ_section_title
34,35-Dimethyl-13,20-dioxa-10,23-diaza-3,30-dithiapentacyclo[30.4.0.0^4,9^.0^14,19^.0^24,29^]hexatriconta-1(36),4,6,8,14,16,18,24,26,28,32,34-dodecane-11,22-dione
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1304
_journal_page_last               o1306
_journal_paper_doi               10.1107/S160053680301660X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C32 H30 N2 O4 S2'
_chemical_formula_moiety         'C32 H30 N2 O4 S2'
_chemical_formula_sum            'C32 H30 N2 O4 S2'
_chemical_formula_weight         570.70
_chemical_name_systematic
;
34,35-Dimethyl-13,20-dioxa-10,23-diaza-3,30-
dithiapentacyclo[30.4.0.0^4,9^.0^14,19^.0^24,29^]hexatriconta-
1(36),4,6,8,14,16,18,24,26,28,32,34-dodecane-11,22-dione
;
_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           SHELXL97
_cell_angle_alpha                65.0650(10)
_cell_angle_beta                 84.7010(10)
_cell_angle_gamma                76.5220(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5860(7)
_cell_length_b                   12.9090(10)
_cell_length_c                   14.7552(11)
_cell_measurement_reflns_used    2732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.69
_cell_volume                     1442.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 1990)'
;
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       \w
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.1322P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                4720
_reflns_number_total             6389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6249.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2202482
_cod_database_fobs_code          2202482