#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000317.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_4000317
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020902u
_journal_year                    2003
_chemical_formula_sum            'C39 H49 Co N3 O2'
_chemical_formula_weight         650.74
_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
_cell_angle_alpha                72.975(3)
_cell_angle_beta                 84.058(3)
_cell_angle_gamma                81.564(4)
_cell_formula_units_Z            2
_cell_length_a                   10.702(2)
_cell_length_b                   10.969(2)
_cell_length_c                   16.108(3)
_cell_measurement_temperature    168(2)
_cell_volume                     1784.8(7)
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11266
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelogr
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.5
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4072
_reflns_number_total             5117
_reflns_threshold_expression     >2sigma(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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000317
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.62468(4) 0.71078(4) 0.74377(2) 0.02535(16) Uani 1 1 d . . .
N1 N 0.6224(2) 0.6587(2) 0.62284(15) 0.0251(6) Uani 1 1 d . . .
N2 N 0.4694(2) 0.6042(2) 0.79415(15) 0.0268(6) Uani 1 1 d . . .
N3 N 0.6366(2) 0.7681(2) 0.86317(15) 0.0287(6) Uani 1 1 d . . .
O1 O 0.55928(18) 0.88447(18) 0.68438(12) 0.0270(5) Uani 1 1 d . . .
O2 O 0.78661(19) 0.6134(2) 0.77441(13) 0.0342(5) Uani 1 1 d . . .
C1 C 0.5363(3) 0.9890(3) 0.71241(17) 0.0238(7) Uani 1 1 d . . .
C2 C 0.6334(3) 1.0664(3) 0.70734(18) 0.0241(7) Uani 1 1 d . . .
C3 C 0.6064(3) 1.1767(3) 0.73407(19) 0.0335(8) Uani 1 1 d . . .
H3 H 0.6720 1.2278 0.7312 0.040 Uiso 1 1 calc R . .
C4 C 0.4854(3) 1.2145(3) 0.7650(2) 0.0349(8) Uani 1 1 d . . .
H4 H 0.4681 1.2908 0.7828 0.042 Uiso 1 1 calc R . .
C5 C 0.3905(3) 1.1397(3) 0.76949(18) 0.0318(7) Uani 1 1 d . . .
H5 H 0.3076 1.1656 0.7905 0.038 Uiso 1 1 calc R . .
C6 C 0.4130(3) 1.0278(3) 0.74414(18) 0.0253(7) Uani 1 1 d . . .
C7 C 0.7632(3) 1.0283(3) 0.66784(19) 0.0302(7) Uani 1 1 d . . .
H7 H 0.7808 0.9325 0.6884 0.036 Uiso 1 1 calc R . .
C8 C 0.7609(3) 1.0662(3) 0.5690(2) 0.0418(9) Uani 1 1 d . . .
H8A H 0.6928 1.0285 0.5529 0.063 Uiso 1 1 calc R . .
H8B H 0.8422 1.0345 0.5441 0.063 Uiso 1 1 calc R . .
H8C H 0.7461 1.1600 0.5465 0.063 Uiso 1 1 calc R . .
C9 C 0.8704(3) 1.0828(3) 0.6950(2) 0.0470(9) Uani 1 1 d . . .
H9A H 0.8603 1.1764 0.6710 0.071 Uiso 1 1 calc R . .
H9B H 0.9518 1.0466 0.6727 0.071 Uiso 1 1 calc R . .
H9C H 0.8682 1.0602 0.7586 0.071 Uiso 1 1 calc R . .
C10 C 0.3090(3) 0.9477(3) 0.74428(19) 0.0311(7) Uani 1 1 d . . .
H10 H 0.3471 0.8557 0.7610 0.037 Uiso 1 1 calc R . .
C11 C 0.2653(3) 0.9776(4) 0.6534(2) 0.0495(10) Uani 1 1 d . . .
H11A H 0.2291 1.0680 0.6341 0.074 Uiso 1 1 calc R . .
H11B H 0.2010 0.9226 0.6535 0.074 Uiso 1 1 calc R . .
H11C H 0.3376 0.9617 0.6137 0.074 Uiso 1 1 calc R . .
C12 C 0.1969(3) 0.9604(4) 0.8095(2) 0.0494(10) Uani 1 1 d . . .
H12A H 0.2276 0.9416 0.8677 0.074 Uiso 1 1 calc R . .
H12B H 0.1381 0.8996 0.8099 0.074 Uiso 1 1 calc R . .
H12C H 0.1532 1.0482 0.7927 0.074 Uiso 1 1 calc R . .
C13 C 0.8745(3) 0.5315(3) 0.74785(19) 0.0279(7) Uani 1 1 d . . .
C14 C 0.8999(3) 0.4054(3) 0.80254(19) 0.0309(7) Uani 1 1 d . . .
C15 C 0.9920(3) 0.3207(3) 0.7757(2) 0.0376(8) Uani 1 1 d . . .
H15 H 1.0099 0.2361 0.8129 0.045 Uiso 1 1 calc R . .
C16 C 1.0592(3) 0.3560(3) 0.6959(2) 0.0365(8) Uani 1 1 d . . .
H16 H 1.1211 0.2958 0.6780 0.044 Uiso 1 1 calc R . .
C17 C 1.0352(3) 0.4788(3) 0.6432(2) 0.0317(7) Uani 1 1 d . . .
H17 H 1.0817 0.5030 0.5887 0.038 Uiso 1 1 calc R . .
C18 C 0.9446(3) 0.5689(3) 0.66719(19) 0.0263(7) Uani 1 1 d . . .
C19 C 0.8291(3) 0.3679(3) 0.8913(2) 0.0457(9) Uani 1 1 d . . .
H19 H 0.7470 0.4253 0.8878 0.055 Uiso 1 1 calc R . .
C20 C 0.8994(5) 0.3888(6) 0.9593(3) 0.0935(18) Uani 1 1 d . . .
H20A H 0.9780 0.3295 0.9670 0.140 Uiso 1 1 calc R . .
H20B H 0.8473 0.3731 1.0142 0.140 Uiso 1 1 calc R . .
H20C H 0.9194 0.4775 0.9417 0.140 Uiso 1 1 calc R . .
C21 C 0.7986(7) 0.2311(6) 0.9187(3) 0.134(3) Uani 1 1 d . . .
H21A H 0.8751 0.1725 0.9377 0.201 Uiso 1 1 calc R . .
H21B H 0.7675 0.2117 0.8694 0.201 Uiso 1 1 calc R . .
H21C H 0.7333 0.2204 0.9668 0.201 Uiso 1 1 calc R . .
C22 C 0.9278(3) 0.7066(3) 0.61179(19) 0.0295(7) Uani 1 1 d . . .
H22 H 0.8413 0.7454 0.6274 0.035 Uiso 1 1 calc R . .
C23 C 1.0232(3) 0.7813(3) 0.6343(2) 0.0372(8) Uani 1 1 d . . .
H23A H 1.0151 0.7718 0.6969 0.056 Uiso 1 1 calc R . .
H23B H 1.0065 0.8724 0.6024 0.056 Uiso 1 1 calc R . .
H23C H 1.1092 0.7475 0.6179 0.056 Uiso 1 1 calc R . .
C24 C 0.9371(3) 0.7238(3) 0.5140(2) 0.0417(9) Uani 1 1 d . . .
H24A H 1.0239 0.6957 0.4954 0.062 Uiso 1 1 calc R . .
H24B H 0.9145 0.8146 0.4833 0.062 Uiso 1 1 calc R . .
H24C H 0.8789 0.6722 0.5004 0.062 Uiso 1 1 calc R . .
C25 C 0.6582(3) 0.5382(3) 0.6201(2) 0.0311(7) Uani 1 1 d . . .
H25 H 0.6817 0.4750 0.6723 0.037 Uiso 1 1 calc R . .
C26 C 0.6628(3) 0.5011(3) 0.5453(2) 0.0378(8) Uani 1 1 d . . .
H26 H 0.6897 0.4143 0.5461 0.045 Uiso 1 1 calc R . .
C27 C 0.6282(3) 0.5907(3) 0.4698(2) 0.0383(8) Uani 1 1 d . . .
H27 H 0.6302 0.5671 0.4173 0.046 Uiso 1 1 calc R . .
C28 C 0.5904(3) 0.7150(3) 0.4710(2) 0.0351(8) Uani 1 1 d . . .
H28 H 0.5656 0.7791 0.4195 0.042 Uiso 1 1 calc R . .
C29 C 0.5891(3) 0.7456(3) 0.54775(19) 0.0294(7) Uani 1 1 d . . .
H29 H 0.5635 0.8322 0.5480 0.035 Uiso 1 1 calc R . .
C30 C 0.4583(3) 0.5310(3) 0.8762(2) 0.0314(7) Uani 1 1 d . . .
H30 H 0.5246 0.5242 0.9129 0.038 Uiso 1 1 calc R . .
C31 C 0.3567(3) 0.4650(3) 0.9107(2) 0.0399(8) Uani 1 1 d . . .
H31 H 0.3524 0.4149 0.9698 0.048 Uiso 1 1 calc R . .
C32 C 0.2610(3) 0.4734(3) 0.8573(2) 0.0428(9) Uani 1 1 d . . .
H32 H 0.1894 0.4289 0.8791 0.051 Uiso 1 1 calc R . .
C33 C 0.2704(3) 0.5464(3) 0.7729(2) 0.0394(8) Uani 1 1 d . . .
H33 H 0.2060 0.5530 0.7349 0.047 Uiso 1 1 calc R . .
C34 C 0.3753(3) 0.6104(3) 0.7439(2) 0.0333(8) Uani 1 1 d . . .
H34 H 0.3810 0.6617 0.6851 0.040 Uiso 1 1 calc R . .
C35 C 0.7507(3) 0.7864(3) 0.8808(2) 0.0350(8) Uani 1 1 d . . .
H35 H 0.8229 0.7616 0.8472 0.042 Uiso 1 1 calc R . .
C36 C 0.7679(4) 0.8399(3) 0.9459(2) 0.0479(9) Uani 1 1 d . . .
H36 H 0.8501 0.8541 0.9554 0.058 Uiso 1 1 calc R . .
C37 C 0.6647(4) 0.8723(3) 0.9964(2) 0.0535(10) Uani 1 1 d . . .
H37 H 0.6745 0.9070 1.0426 0.064 Uiso 1 1 calc R . .
C38 C 0.5474(4) 0.8537(3) 0.9794(2) 0.0472(9) Uani 1 1 d . . .
H38 H 0.4743 0.8750 1.0136 0.057 Uiso 1 1 calc R . .
C39 C 0.5372(3) 0.8037(3) 0.9122(2) 0.0365(8) Uani 1 1 d . . .
H39 H 0.4551 0.7936 0.8997 0.044 Uiso 1 1 calc R . .
