#------------------------------------------------------------------------------
#$Date: 2008-02-29 15:02:27 +0200 (Fri, 29 Feb 2008) $
#$Revision: 181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000368.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_5000368
## 'minor manual editing of SDT2CIF v. 1.0 BETA  output'
_chemical_formula_sum                   'C31 H24 Cl3 Mn1 O4'
_chemical_formula_moiety                ?
_chemical_formula_weight                            621.825
_cell_length_a                                    13.888(3)
_cell_length_b                                   8.3476(18)
_cell_length_c                                    24.702(5)
_cell_angle_alpha                                        90
_cell_angle_beta                                102.689(12)
_cell_angle_gamma                                        90
_cell_volume                                     2793.8(10)
_cell_formula_units_Z                                     4
_cell_measurement_reflns_used                            31
_cell_measurement_theta_min                            9.76
_cell_measurement_theta_max                           11.19
_cell_measurement_temperature                         -168C
_exptl_crystal_colour                   'red/dark brown'
_exptl_crystal_description              ?
_exptl_crystal_size_max                                 .25
_exptl_crystal_size_mid                                 .24
_exptl_crystal_size_min                                 .22
_exptl_crystal_density_diffrn                         1.478
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                                   1272
_exptl_absorpt_coefficient_mu                        0.7946
_exptl_absorpt_correction_type          none
_exptl_absorpt_process_details          none
_exptl_absorpt_correction_T_min         ?
_exptl_absorpt_correction_T_max         ?
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
              x,y,z
  1/2-x,1/2+y,1/2-z
  1/2+x,1/2-y,1/2+z
           -x,-y,-z
_diffrn_radiation_type                  'Mo K\a'
_diffrn_radiation_wavelength                        0.71069
_diffrn_ambient_temperature                              20
_diffrn_measurement_device_type         'refurbished Picker diffractometer'
_diffrn_measurement_method              '\q/2\q scans'
_diffrn_detector_area_resol_mean        ?
_diffrn_reflns_number                                  5167
_diffrn_reflns_av_R_equivalents                       0.071
_diffrn_reflns_theta_min                            2.58206
_diffrn_reflns_theta_max                            25.0001
_diffrn_reflns_theta_full                                 0
_diffrn_measured_fraction_theta_max                       1
_diffrn_measured_fraction_theta_full                      0
_diffrn_reflns_limit_h_min                              -16
_diffrn_reflns_limit_h_max                                4
_diffrn_reflns_limit_k_min                                0
_diffrn_reflns_limit_k_max                                9
_diffrn_reflns_limit_l_min                              -29
_diffrn_reflns_limit_l_max                               29
_diffrn_standards_number                                  4
_diffrn_standards_decay_%                               1.5
_diffrn_standards_interval_count                        401
_reflns_number_total                                   4915
_reflns_number_gt                                      3211
_reflns_threshold_expression            F^2^>2.33\s(F^2^)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  MN Mn 0.295 0.729 'International Tables Vol. IV (1974) Table 2.2B'
  CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
  O  O  0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
  C  C  0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
  H  H      0     0 'International Tables Vol. IV (1974) Table 2.2B'
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_number_reflns                ?
_refine_ls_number_parameters                            449
_refine_ls_hydrogen_treatment           ?
_refine_ls_extinction_coef                   -0.00000003(5)
_refine_ls_extinction_method            Zachariasen
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_abs_structure_details        none
_refine_ls_abs_structure_Flack          ?
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_R_factor_gt                               0.0533
_refine_ls_wR_factor_ref                             0.0456
_refine_ls_goodness_of_fit_ref                       1.4551
_refine_ls_shift/su_max                              0.2711
_refine_diff_density_max                ?
_refine_diff_density_min                ?
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_disorder_group
_atom_site_disorder_assembly
  MN1  MN  0.38002(5) 0.18395(10)  0.07304(3)  0.0162(3) Uani 1 0 .
  CL2  CL  0.27457(9) 0.40913(16)  0.05018(5)  0.0199(4) Uani 1 0 .
  O3   O    0.4996(2)   0.2939(4) 0.10216(13) 0.0195(12) Uani 1 0 .
  C4   C    0.5656(3)   0.3442(6)   0.0770(2) 0.0159(16) Uani 1 0 .
  C5   C    0.5621(4)   0.3173(6)   0.0209(2) 0.0171(16) Uani 1 0 .
  C6   C    0.4888(4)   0.2259(6) 0.98731(19) 0.0176(17) Uani 1 0 .
  O7   O    0.4177(2)   0.1577(4) 0.00429(13) 0.0202(12) Uani 1 0 .
  C8   C    0.6508(3)   0.4270(6)   0.1137(2) 0.0169(17) Uani 1 0 .
  C9   C    0.7241(4)   0.5066(7)   0.0938(2)   0.023(2) Uani 1 0 .
  C10  C    0.8012(4)   0.5806(7)   0.1302(2)   0.026(2) Uani 1 0 .
  C11  C    0.8062(4)   0.5771(7)   0.1863(2)   0.028(2) Uani 1 0 .
  C12  C    0.7351(4)   0.4998(8)   0.2069(2)   0.033(2) Uani 1 0 .
  C13  C    0.6567(4)   0.4251(8)   0.1710(2)   0.027(2) Uani 1 0 .
  C14  C    0.4877(3)   0.1947(6) 0.92750(19) 0.0172(16) Uani 1 0 .
  C15  C    0.5503(4)   0.2739(7)   0.8997(2)   0.024(2) Uani 1 0 .
  C16  C    0.5466(4)   0.2435(7)  -0.1556(2) 0.0234(19) Uani 1 0 .
  C17  C    0.4801(4)   0.1342(7)   0.8159(2) 0.0227(19) Uani 1 0 .
  C18  C    0.4169(4)   0.0544(7)   0.8430(2) 0.0240(19) Uani 1 0 .
  C19  C    0.4205(4)   0.0852(7)   0.8987(2) 0.0219(19) Uani 1 0 .
  O20  O    0.2819(2)   0.0258(4) 0.04943(13) 0.0180(12) Uani 1 0 .
  C21  C    0.2176(4)   0.9763(6)   0.0760(2) 0.0183(17) Uani 1 0 .
  C22  C    0.2254(4)   0.0028(6)   0.1331(2) 0.0191(18) Uani 1 0 .
  C23  C    0.3051(4)   0.0821(6)   0.1669(2) 0.0175(17) Uani 1 0 .
  O24  O    0.3707(2)   0.1570(4) 0.14814(13) 0.0193(12) Uani 1 0 .
  C25  C    0.1353(4)   0.8807(6)   0.0443(2) 0.0173(17) Uani 1 0 .
  C26  C    0.1499(4)   0.7893(7)   0.9990(2) 0.0235(19) Uani 1 0 .
  C27  C    0.0734(4)   0.6994(7)   0.9686(2)   0.029(2) Uani 1 0 .
  C28  C    0.9822(4)   0.7014(7)   0.9814(2)   0.025(2) Uani 1 0 .
  C29  C    0.9656(4)   0.7916(6)   0.0256(2) 0.0200(18) Uani 1 0 .
  C30  C    0.0432(4)   0.8802(6)   0.0570(2) 0.0185(18) Uani 1 0 .
  C31  C    0.3208(4)   0.0809(6)   0.2284(2) 0.0171(17) Uani 1 0 .
  C32  C    0.4025(4)   0.1615(6)   0.2596(2) 0.0186(17) Uani 1 0 .
  C33  C    0.4196(4)   0.1614(7)   0.3171(2) 0.0216(18) Uani 1 0 .
  C34  C    0.3573(4)   0.0802(6)   0.3443(2) 0.0236(19) Uani 1 0 .
  C35  C    0.2761(4)   1.0006(7)   0.3138(2)   0.025(2) Uani 1 0 .
  C36  C    0.2585(4)   0.9987(7)   0.2566(2) 0.0242(19) Uani 1 0 .
  CL37 CL 1.02281(12)   1.1926(2)  0.18515(7)  0.0547(7) Uani 1 0 .
  C38  C    0.8966(6)   1.1745(9)   0.1768(4)   0.050(3) Uani 1 0 .
  CL39 CL 0.85123(13)   0.9864(2)  0.15180(8)  0.0580(8) Uani 1 0 .
  H1   H     0.615(3)    0.355(5)  0.0071(17)  0.006(12) Uiso 1 0 .
  H2   H     0.725(4)    0.501(7)    0.062(2)  0.028(18) Uiso 1 0 .
  H3   H     0.852(4)    0.623(7)    0.114(2)  0.041(18) Uiso 1 0 .
  H4   H     0.862(4)    0.625(6)    0.209(2)  0.025(15) Uiso 1 0 .
  H5   H     0.735(4)    0.490(7)    0.243(2)  0.043(19) Uiso 1 0 .
  H6   H     0.612(4)    0.373(7)    0.183(2)  0.037(18) Uiso 1 0 .
  H7   H     0.598(3)    0.324(5)  0.9169(18)  0.005(13) Uiso 1 0 .
  H8   H     0.588(3)    0.280(6)   -0.173(2)  0.022(15) Uiso 1 0 .
  H9   H     0.479(3)    0.118(5)  0.7805(18)  0.005(12) Uiso 1 0 .
  H10  H     0.372(3)    0.973(6)  0.8230(19)  0.015(13) Uiso 1 0 .
  H11  H     0.383(4)    0.033(6)   -0.084(2)  0.021(15) Uiso 1 0 .
  H12  H     0.176(3)    0.962(5)  0.1494(16) -0.007(10) Uiso 1 0 .
  H13  H     0.213(3)    0.793(5)  0.9908(16)  0.003(11) Uiso 1 0 .
  H14  H     0.085(4)    0.629(6)    0.938(2)  0.032(16) Uiso 1 0 .
  H15  H     0.930(4)    0.648(6)    0.965(2)  0.026(16) Uiso 1 0 .
  H16  H     0.901(3)    0.797(6)  0.0340(18)  0.018(13) Uiso 1 0 .
  H17  H     0.031(3)    0.947(6)  0.0862(18)  0.011(13) Uiso 1 0 .
  H18  H     0.445(4)    0.211(6)    0.241(2)  0.028(16) Uiso 1 0 .
  H19  H     0.474(4)    0.219(6)    0.339(2)  0.028(15) Uiso 1 0 .
  H20  H     0.366(3)    0.086(5)  0.3833(18)  0.007(12) Uiso 1 0 .
  H21  H     0.235(3)    0.941(5)  0.3311(17)  0.002(11) Uiso 1 0 .
  H22  H     0.204(3)   -0.052(6)  0.2364(18)  0.009(12) Uiso 1 0 .
  H23  H     0.881(5)   1.195(10)    0.216(3)    0.10(3) Uiso 1 0 .
  H24  H     0.871(6)   1.229(10)    0.148(3)    0.09(3) Uiso 1 0 .