#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000399.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_5000399
 'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_chemical_formula_sum                   'C12 H38 B18 Br4 Co1 N1'
_chemical_formula_moiety                ?
_chemical_formula_weight                            769.588
_cell_length_a                                    10.660(8)
_cell_length_b                                   16.048(15)
_cell_length_c                                     8.225(5)
_cell_angle_alpha                                  91.49(5)
_cell_angle_beta                                  105.33(4)
_cell_angle_gamma                                  72.87(5)
_cell_volume                                     1294.8(18)
_cell_formula_units_Z                                     2
_cell_measurement_reflns_used                            18
_cell_measurement_theta_min                            9.85
_cell_measurement_theta_max                           11.28
_cell_measurement_temperature                         -170.
_exptl_crystal_colour                   orange
_exptl_crystal_description              'square plate'
_exptl_crystal_size_max                                 .40
_exptl_crystal_size_mid                                 .22
_exptl_crystal_size_min                                 .03
_exptl_crystal_density_diffrn                         1.974
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                                    748
_exptl_absorpt_coefficient_mu                         6.864
_exptl_absorpt_correction_type          analytical
_exptl_absorpt_process_details          Tompa
_exptl_absorpt_correction_T_min                        0.45
_exptl_absorpt_correction_T_max                       0.876
_symmetry_cell_setting                  triclinic
_symmetry_space_group_name_H-M          'P -1'
loop_
_symmetry_equiv_pos_as_xyz
     x,y,z
  -x,-y,-z
_diffrn_radiation_type                  'Mo K\a'
_diffrn_radiation_wavelength                        0.71069
_diffrn_ambient_temperature                           -170.
_diffrn_measurement_device_type         'refurbished Picker diffractometer'
_diffrn_measurement_method              '\q/2\q scans'
_diffrn_detector                        'scintillation detector'
_diffrn_reflns_number                                  4156
_diffrn_reflns_av_R_equivalents                        .070
_diffrn_reflns_theta_min                            3.33003
_diffrn_reflns_theta_max                            22.4996
_diffrn_reflns_theta_full                           22.4996
_diffrn_measured_fraction_theta_max                       1
_diffrn_measured_fraction_theta_full                      1
_diffrn_reflns_limit_h_min                              -11
_diffrn_reflns_limit_h_max                               11
_diffrn_reflns_limit_k_min                              -16
_diffrn_reflns_limit_k_max                               17
_diffrn_reflns_limit_l_min                               -8
_diffrn_reflns_limit_l_max                                8
_diffrn_standards_number                                  4
_diffrn_standards_decay_%                               5.6
_diffrn_standards_interval_count                        400
_reflns_number_total                                   3381
_reflns_number_gt                                      2291
_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
  BR Br -0.374 2.456 'International Tables Vol. IV (1974) Table 2.2B'
  CO Co  0.299 0.973 'International Tables Vol. IV (1974) Table 2.2B'
  N  N   0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
  C  C   0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
  B  B       0 0.001 '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_parameters                            326
_refine_ls_hydrogen_treatment           'fixed'
_refine_ls_extinction_coef                   -0.00000016(9)
_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_weighting_scheme             calc
_refine_ls_weighting_details            w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_R_factor_gt                               1.6022
_refine_ls_wR_factor_ref                             0.0482
_refine_ls_goodness_of_fit_ref                       1.8596
_refine_ls_shift/su_max                               5.672
_refine_diff_density_max                               0.82
_refine_diff_density_min                ?             -0.63
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
  CO1 CO 0.75300(17) 0.70279(11)   1.2712(2) 0.0212(7) Uani 1 0 .
  BR2 BR 1.04979(14)  0.61752(9) 1.59959(17) 0.0339(6) Uani 1 0 .
  BR3 BR 0.61104(16)  0.89215(9)   0.9871(2) 0.0438(7) Uani 1 0 .
  BR4 BR 0.67098(15)  0.52958(9) 1.04488(18) 0.0326(6) Uani 1 0 .
  BR5 BR 0.57318(17) 0.90637(10)   1.4027(2) 0.0441(8) Uani 1 0 .
  C6  C   0.9162(13)   0.6237(8)  1.1976(15)  0.026(5) Uani 1 0 .
  C7  C   0.8028(13)   0.6931(8)  1.0462(16)  0.027(6) Uani 1 0 .
  B8  B   0.7710(17)  0.7965(10)    1.108(2)  0.031(7) Uani 1 0 .
  B9  B   0.8779(16)  0.7904(10)    1.322(2)  0.039(7) Uani 1 0 .
  B10 B   0.9684(15)   0.6772(9)  1.3701(19)  0.023(6) Uani 1 0 .
  B11 B   1.0731(16)  0.6394(11)    1.234(2)  0.035(7) Uani 1 0 .
  B12 B   0.9684(17)  0.6454(11)  1.0271(19)  0.036(7) Uani 1 0 .
  B13 B   0.8794(17)  0.7569(10)    0.974(2)  0.035(7) Uani 1 0 .
  B14 B   0.9302(16)  0.8172(10)    1.146(2)  0.031(7) Uani 1 0 .
  B15 B   1.0527(16)  0.7436(11)    1.307(2)  0.031(7) Uani 1 0 .
  B16 B   1.0495(17)  0.7256(11)    1.091(2)  0.037(7) Uani 1 0 .
  C17 C   0.7132(14)   0.7015(9)  1.5008(16)  0.034(6) Uani 1 0 .
  C18 C   0.7320(13)   0.6064(8)  1.4129(17)  0.027(6) Uani 1 0 .
  B19 B   0.6306(16)   0.6170(9)    1.216(2)  0.029(7) Uani 1 0 .
  B20 B   0.5367(17)  0.7295(11)    1.172(2)  0.042(8) Uani 1 0 .
  B21 B   0.5953(16)  0.7819(10)    1.365(2)  0.031(7) Uani 1 0 .
  B22 B     0.554(2)  0.7346(12)    1.532(2)  0.050(9) Uani 1 0 .
  B23 B   0.6451(19)  0.6229(12)    1.571(2)  0.042(8) Uani 1 0 .
  B24 B   0.5919(17)  0.5710(10)    1.383(2)  0.036(8) Uani 1 0 .
  B25 B   0.4633(17)  0.6510(11)    1.238(2)  0.040(8) Uani 1 0 .
  B26 B   0.4391(17)  0.7532(12)    1.330(3)  0.041(9) Uani 1 0 .
  B27 B     0.473(2)  0.6565(13)    1.455(3)  0.048(9) Uani 1 0 .
  N28 N     0.783(6)    0.126(3)    0.236(4)   0.33(4) Uani 1 0 .
  C29 C     0.845(8)    0.086(2)    0.050(6)   0.31(5) Uani 1 0 .
  C30 C     0.744(5)    0.228(3)    0.232(5)   0.20(4) Uani 1 0 .
  C31 C     0.713(3)    0.068(2)    0.350(6)   0.19(3) Uani 1 0 .
  C32 C     0.745(4)    0.048(3)   0.938(11)   0.50(6) Uani 1 0 .
  C33 C     0.685(3)    0.307(2)    0.206(4) 0.127(18) Uani 1 0 .
  C34 C    0.849(11)    0.051(5)   0.520(11)   0.43(9) Uani 1 0 .
  C35 C     0.993(6)    0.080(5)   0.327(10)   0.36(7) Uani 1 0 .
  C36 C     0.813(5)  0.9804(19)    0.763(5)   0.25(3) Uani 1 0 .
  H38 H       0.9103      0.5557      1.1893     0.038 Uiso 1 0 .
  H39 H       0.7111      0.6678      0.9773     0.038 Uiso 1 0 .
  H40 H        0.819      0.8469      1.4383     0.038 Uiso 1 0 .
  H41 H       1.1593      0.5794      1.2986     0.038 Uiso 1 0 .
  H42 H       0.9705      0.5955      0.9015     0.038 Uiso 1 0 .
  H43 H       0.8353      0.7992      0.8385     0.038 Uiso 1 0 .
  H44 H       0.9363      0.9016      1.1206     0.038 Uiso 1 0 .
  H45 H       1.1597      0.7488        1.42     0.038 Uiso 1 0 .
  H46 H       1.1588      0.7333      1.0517     0.038 Uiso 1 0 .
  H47 H       0.8088      0.7055      1.6084     0.038 Uiso 1 0 .
  H48 H       0.8445      0.5831      1.4482     0.038 Uiso 1 0 .
  H49 H       0.4806      0.7679      1.0085     0.038 Uiso 1 0 .
  H50 H       0.5404      0.7652      1.6347     0.038 Uiso 1 0 .
  H51 H        0.683      0.5592      1.7057     0.038 Uiso 1 0 .
  H52 H       0.6113      0.4877      1.3684     0.038 Uiso 1 0 .
  H53 H       0.3709      0.6319      1.1414     0.038 Uiso 1 0 .
  H54 H       0.3204      0.8162      1.2611     0.038 Uiso 1 0 .
  H55 H       0.3804      0.6388       1.509     0.038 Uiso 1 0 .