#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009804.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_7009804
loop_
_publ_author_name
'Biradha, Kumar'
'Mondal, Arunendu'
'Moulton, Brian'
'Zaworotko, Michael J.'
_publ_section_title
;
 Coexisting covalent and non-covalent planar networks in the crystal
 structures of {[M(bipy)2(NO3)2]·arene}n (M = Ni,
 1; Co, 2; arene = chlorobenzene, o-dichlorobenzene,
 benzene, nitrobenzene, toluene or anisole) †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3837
_journal_paper_doi               10.1039/b003733h
_journal_year                    2000
_chemical_formula_moiety         'Co Cl2 O6 N6 C38 H26 '
_chemical_formula_sum            'C38 H26 Cl2 Co N6 O6'
_chemical_formula_weight         792.49
_chemical_name_common            2-2PhCl
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.6740(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.8140(12)
_cell_length_b                   11.52810(20)
_cell_length_c                   12.8767(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     3159.3(3)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Omega scan b/P/b        '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7457
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             1622.92
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.29
_refine_ls_goodness_of_fit_obs   5.53
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2783
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0000F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.074
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          2783
_reflns_number_total             3442
_reflns_observed_criterion       'Inet > 4.0\s(Inet)'
_cod_data_source_file            b003733h.txt
_cod_data_source_block           2-2PhCl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0000F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0000F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Co Cl2 O6 N6 C38 H26 '
_cod_database_code               7009804
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
-x,y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Co 0.50000 0.18630(6) 0.25000 0.0213(3) Uani ? S Co
Cl31 0.15760(16) 1.1266(3) 0.2129(4) 0.230(4) Uani ? . Cl
O1 0.52157(12) 0.18912(22) 0.09872(19) 0.0332(14) Uani ? . O
O2 0.59310(17) 0.2779(3) 0.0375(3) 0.0761(24) Uani ? . O
O3 0.60480(16) 0.0991(3) 0.0776(3) 0.075(3) Uani ? . O
N1 0.57498(15) 0.1888(3) 0.07091(24) 0.0346(17) Uani ? . N
N11 0.50000 0.3766(3) 0.25000 0.0276(23) Uani ? S N
N12 0.50000 0.9943(3) 0.25000 0.0244(21) Uani ? S N
N21 0.40336(13) 0.19969(25) 0.16141(22) 0.0260(15) Uani ? . N
C11 0.48392(18) 0.4382(3) 0.1596(3) 0.0304(21) Uani ? . C
C12 0.48299(19) 0.5569(3) 0.1557(3) 0.0328(22) Uani ? . C
C13 0.50000 0.6204(4) 0.25000 0.028(3) Uani ? S C
C14 0.50000 0.7493(4) 0.25000 0.026(3) Uani ? S C
C15 0.51450(19) 0.8126(3) 0.1671(3) 0.0323(21) Uani ? . C
C16 0.51375(18) 0.9326(3) 0.1700(3) 0.0305(21) Uani ? . C
C21 0.38236(17) 0.1436(3) 0.0688(3) 0.0325(19) Uani ? . C
C22 0.32343(17) 0.1611(3) 0.0043(3) 0.0337(19) Uani ? . C
C23 0.28187(15) 0.2393(3) 0.0335(3) 0.0245(18) Uani ? . C
C24 0.30340(17) 0.2961(3) 0.1298(3) 0.0329(19) Uani ? . C
C25 0.36282(18) 0.2748(3) 0.1905(3) 0.0323(19) Uani ? . C
C31 0.2097(3) 1.0317(6) 0.1667(7) 0.127(6) Uani ? . C
C32 0.1917(5) 0.9752(9) 0.0832(7) 0.214(9) Uani ? . C
C33 0.2375(8) 0.9042(9) 0.0491(7) 0.252(15) Uani ? . C
C34 0.3015(4) 0.8887(6) 0.1118(7) 0.125(7) Uani ? . C
C35 0.3104(3) 0.9568(6) 0.2035(6) 0.108(5) Uani ? . C
C36 0.2697(3) 1.0272(5) 0.2343(5) 0.081(4) Uani ? . C
H11 0.472 0.394 0.090 0.0390 Uiso ? . H
H12 0.471 0.599 0.086 0.0406 Uiso ? . H
H15 0.527 0.771 0.105 0.0411 Uiso ? . H
H16 0.523 0.976 0.107 0.0400 Uiso ? . H
H21 0.411 0.086 0.045 0.0403 Uiso ? . H
H22 0.311 0.115 -0.064 0.0408 Uiso ? . H
H24 0.275 0.352 0.156 0.0404 Uiso ? . H
H25 0.377 0.318 0.259 0.0405 Uiso ? . H
H32 0.146 0.983 0.047 0.1484 Uiso ? . H
H33 0.220 0.869 -0.026 0.2014 Uiso ? . H
H34 0.333 0.833 0.085 0.1321 Uiso ? . H
H35 0.354 0.948 0.251 0.1222 Uiso ? . H
H36 0.283 1.075 0.304 0.0929 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co ? 0.299 0.973 'International Tables Vol. IV Table 2.2B'
Cl ? 0.132 0.159 'International Tables Vol. IV Table 2.2B'
O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B'
N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B'
C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co O1a 178.23(11) ? ? ? ?
Co O1 N1 130.97(21) ? ? ? ?
O1 N1 O2 118.7(3) ? ? ? ?
O1 N1 O3 119.0(3) ? ? ? ?
O2 N1 O3 122.3(4) ? ? ? ?
C11 N11 C11a 116.1(4) ? ? ? ?
C11 N11 Ct 58.03(21) ? ? ? ?
C11a N11 Ct 58.03(21) ? ? ? ?
C16 N12 C16a 115.8(4) ? ? ? ?
C16 N12 Ct2b 57.89(21) ? ? ? ?
C16a N12 Ct2b 57.89(21) ? ? ? ?
C21 N21 C25 116.0(3) ? ? ? ?
C21 N21 Ct4 57.96(19) ? ? ? ?
C25 N21 Ct4 58.04(19) ? ? ? ?
N11 C11 C12 124.1(3) ? ? ? ?
N11 C11 H11 117.9(3) ? ? ? ?
N11 C11 Ct 63.08(21) ? ? ? ?
C12 C11 H11 118.0(3) ? ? ? ?
C12 C11 Ct 61.00(21) ? ? ? ?
H11 C11 Ct 178.7(4) ? ? ? ?
C11 C12 C13 119.5(3) ? ? ? ?
C11 C12 H12 121.0(3) ? ? ? ?
C11 C12 Ct 58.12(21) ? ? ? ?
C13 C12 H12 119.5(4) ? ? ? ?
C13 C12 Ct 61.38(23) ? ? ? ?
H12 C12 Ct 178.8(4) ? ? ? ?
C12 C13 C12a 116.8(4) ? ? ? ?
C12 C13 C14 121.60(22) ? ? ? ?
C12 C13 Ct 58.40(22) ? ? ? ?
C12a C13 C14 121.60(22) ? ? ? ?
C12a C13 Ct 58.40(22) ? ? ? ?
C14 C13 Ct 180.0 ? ? ? ?
C13 C14 C15 121.76(22) ? ? ? ?
C13 C14 C15a 121.76(22) ? ? ? ?
C13 C14 Ct2b 180.0 ? ? ? ?
C15 C14 C15a 116.5(4) ? ? ? ?
C15 C14 Ct2b 58.24(22) ? ? ? ?
C15a C14 Ct2b 58.24(22) ? ? ? ?
C14 C15 C16 120.0(3) ? ? ? ?
C14 C15 H15 120.0(4) ? ? ? ?
C14 C15 Ct2b 62.09(23) ? ? ? ?
C16 C15 H15 120.0(3) ? ? ? ?
C16 C15 Ct2b 57.86(21) ? ? ? ?
H15 C15 Ct2b 177.5(4) ? ? ? ?
N12 C16 C15 123.9(3) ? ? ? ?
N12 C16 H16 118.3(3) ? ? ? ?
N12 C16 Ct2b 63.61(22) ? ? ? ?
C15 C16 H16 117.8(3) ? ? ? ?
C15 C16 Ct2b 60.32(21) ? ? ? ?
H16 C16 Ct2b 177.7(4) ? ? ? ?
N21 C21 C22 123.6(3) ? ? ? ?
N21 C21 H21 117.8(3) ? ? ? ?
N21 C21 Ct4 63.39(20) ? ? ? ?
C22 C21 H21 118.6(3) ? ? ? ?
C22 C21 Ct4 60.17(21) ? ? ? ?
H21 C21 Ct4 178.8(4) ? ? ? ?
C21 C22 C23 120.5(3) ? ? ? ?
C21 C22 H22 119.3(4) ? ? ? ?
C21 C22 Ct4 58.17(21) ? ? ? ?
C23 C22 H22 120.2(3) ? ? ? ?
C23 C22 Ct4 62.37(21) ? ? ? ?
H22 C22 Ct4 177.3(4) ? ? ? ?
C22 C23 C23c 122.2(3) ? ? ? ?
C22 C23 C24 115.8(3) ? ? ? ?
C22 C23 Ct4 58.00(19) ? ? ? ?
C23c C23 C24 122.0(3) ? ? ? ?
C23c C23 Ct4 179.8(3) ? ? ? ?
C24 C23 Ct4 57.79(19) ? ? ? ?
C23 C24 C25 120.8(3) ? ? ? ?
C23 C24 H24 119.6(3) ? ? ? ?
C23 C24 Ct4 62.39(21) ? ? ? ?
C25 C24 H24 119.5(3) ? ? ? ?
C25 C24 Ct4 58.45(21) ? ? ? ?
H24 C24 Ct4 177.6(4) ? ? ? ?
N21 C25 C24 123.3(3) ? ? ? ?
N21 C25 H25 118.4(3) ? ? ? ?
N21 C25 Ct4 63.25(20) ? ? ? ?
C24 C25 H25 118.3(3) ? ? ? ?
C24 C25 Ct4 60.03(21) ? ? ? ?
H25 C25 Ct4 178.3(4) ? ? ? ?
Cl31 C31 C32 120.6(8) ? ? ? ?
Cl31 C31 C36 113.2(7) ? ? ? ?
Cl31 C31 Ct3 173.8(7) ? ? ? ?
C32 C31 C36 126.2(9) ? ? ? ?
C32 C31 Ct3 65.7(8) ? ? ? ?
C36 C31 Ct3 60.5(4) ? ? ? ?
C31 C32 C33 117.0(9) ? ? ? ?
C31 C32 H32 116.3(13) ? ? ? ?
C31 C32 Ct3 60.0(4) ? ? ? ?
C33 C32 H32 126.7(9) ? ? ? ?
C33 C32 Ct3 57.0(7) ? ? ? ?
H32 C32 Ct3 175.1(11) ? ? ? ?
C32 C33 C34 123.1(7) ? ? ? ?
C32 C33 H33 111.1(13) ? ? ? ?
C32 C33 Ct3 60.1(5) ? ? ? ?
C34 C33 H33 125.8(13) ? ? ? ?
C34 C33 Ct3 63.1(6) ? ? ? ?
H33 C33 Ct3 170.4(16) ? ? ? ?
C33 C34 C35 109.7(8) ? ? ? ?
C33 C34 H34 120.5(8) ? ? ? ?
C33 C34 Ct3 54.8(5) ? ? ? ?
C35 C34 H34 129.8(9) ? ? ? ?
C35 C34 Ct3 54.9(4) ? ? ? ?
H34 C34 Ct3 175.3(8) ? ? ? ?
C34 C35 C36 128.3(7) ? ? ? ?
C34 C35 H35 112.9(7) ? ? ? ?
C34 C35 Ct3 65.6(5) ? ? ? ?
C36 C35 H35 118.8(8) ? ? ? ?
C36 C35 Ct3 62.7(4) ? ? ? ?
H35 C35 Ct3 177.5(7) ? ? ? ?
C31 C36 C35 115.6(7) ? ? ? ?
C31 C36 H36 124.1(7) ? ? ? ?
C31 C36 Ct3 56.9(5) ? ? ? ?
C35 C36 H36 120.3(6) ? ? ? ?
C35 C36 Ct3 58.6(5) ? ? ? ?
H36 C36 Ct3 178.5(6) ? ? ? ?
N11 Ct C11 58.89(15) ? ? ? ?
N11 Ct C11a 58.89(15) ? ? ? ?
N11 Ct C12 119.77(15) ? ? ? ?
N11 Ct C12a 119.77(15) ? ? ? ?
N11 Ct C13 180.0 ? ? ? ?
C11 Ct C11a 117.78(22) ? ? ? ?
C11 Ct C12 60.88(22) ? ? ? ?
C11 Ct C12a 178.65(22) ? ? ? ?
C11 Ct C13 121.11(15) ? ? ? ?
C11a Ct C12 178.65(22) ? ? ? ?
C11a Ct C12a 60.88(22) ? ? ? ?
C11a Ct C13 121.11(15) ? ? ? ?
C12 Ct C12a 120.46(22) ? ? ? ?
C12 Ct C13 60.23(15) ? ? ? ?
C12a Ct C13 60.23(15) ? ? ? ?
N12d Ct2 C14d 180.0 ? ? ? ?
N12d Ct2 C15d 120.33(15) ? ? ? ?
N12d Ct2 C15e 120.33(15) ? ? ? ?
N12d Ct2 C16d 58.51(16) ? ? ? ?
N12d Ct2 C16e 58.51(16) ? ? ? ?
C14d Ct2 C15d 59.67(15) ? ? ? ?
C14d Ct2 C15e 59.67(15) ? ? ? ?
C14d Ct2 C16d 121.49(16) ? ? ? ?
C14d Ct2 C16e 121.49(16) ? ? ? ?
C15d Ct2 C15e 119.35(22) ? ? ? ?
C15d Ct2 C16d 61.82(22) ? ? ? ?
C15d Ct2 C16e 178.81(22) ? ? ? ?
C15e Ct2 C16d 178.81(22) ? ? ? ?
C15e Ct2 C16e 61.82(22) ? ? ? ?
C16d Ct2 C16e 117.01(22) ? ? ? ?
C31 Ct3 C32 54.4(7) ? ? ? ?
C31 Ct3 C33 117.1(8) ? ? ? ?
C31 Ct3 C34 179.2(5) ? ? ? ?
C31 Ct3 C35 121.2(5) ? ? ? ?
C31 Ct3 C36 62.5(5) ? ? ? ?
C32 Ct3 C33 62.8(9) ? ? ? ?
C32 Ct3 C34 124.9(6) ? ? ? ?
C32 Ct3 C35 175.3(6) ? ? ? ?
C32 Ct3 C36 116.9(6) ? ? ? ?
C33 Ct3 C34 62.1(8) ? ? ? ?
C33 Ct3 C35 121.6(8) ? ? ? ?
C33 Ct3 C36 178.7(5) ? ? ? ?
C34 Ct3 C35 59.5(5) ? ? ? ?
C34 Ct3 C36 118.2(4) ? ? ? ?
C35 Ct3 C36 58.7(5) ? ? ? ?
N21 Ct4 C21 58.65(19) ? ? ? ?
N21 Ct4 C22 120.32(19) ? ? ? ?
N21 Ct4 C23 179.59(19) ? ? ? ?
N21 Ct4 C24 120.23(19) ? ? ? ?
N21 Ct4 C25 58.71(20) ? ? ? ?
C21 Ct4 C22 61.66(22) ? ? ? ?
C21 Ct4 C23 121.30(21) ? ? ? ?
C21 Ct4 C24 178.86(21) ? ? ? ?
C21 Ct4 C25 117.36(22) ? ? ? ?
C22 Ct4 C23 59.63(21) ? ? ? ?
C22 Ct4 C24 119.45(21) ? ? ? ?
C22 Ct4 C25 179.01(22) ? ? ? ?
C23 Ct4 C24 59.82(20) ? ? ? ?
C23 Ct4 C25 121.34(21) ? ? ? ?
C24 Ct4 C25 61.52(22) ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O1 2.1022(25) ? ? ?
Co O1a 2.1022(25) ? ? ?
Cl31 C31 1.772(9) ? ? ?
O1 N1 1.292(4) ? ? ?
O2 N1 1.213(4) ? ? ?
O3 N1 1.215(5) ? ? ?
N11 C11 1.343(4) ? ? ?
N11 C11a 1.343(4) ? ? ?
N11 Ct 1.399(4) ? ? ?
N12 C16 1.339(4) ? ? ?
N12 C16a 1.339(4) ? ? ?
N12 Ct2b 1.406(4) ? ? ?
N21 C21 1.346(5) ? ? ?
N21 C25 1.348(5) ? ? ?
N21 Ct4 1.409(3) ? ? ?
C11 C12 1.369(5) ? ? ?
C11 H11 1.011(3) ? ? ?
C11 Ct 1.331(3) ? ? ?
C12 C13 1.397(4) ? ? ?
C12 H12 1.005(4) ? ? ?
C12 Ct 1.371(4) ? ? ?
C13 C12a 1.397(4) ? ? ?
C13 C14 1.486(7) ? ? ?
C13 Ct 1.413(5) ? ? ?
C14 C15 1.385(4) ? ? ?
C14 C15a 1.385(4) ? ? ?
C14 Ct2b 1.418(5) ? ? ?
C15 C16 1.384(5) ? ? ?
C15 H15 1.015(4) ? ? ?
C15 Ct2b 1.364(4) ? ? ?
C16 H16 1.017(4) ? ? ?
C16 Ct2b 1.330(4) ? ? ?
C21 C22 1.384(5) ? ? ?
C21 H21 1.004(4) ? ? ?
C21 Ct4 1.336(4) ? ? ?
C22 C23 1.388(5) ? ? ?
C22 H22 1.012(4) ? ? ?
C22 Ct4 1.364(3) ? ? ?
C23 C23c 1.487(6) ? ? ?
C23 C24 1.390(5) ? ? ?
C23 Ct4 1.425(3) ? ? ?
C24 C25 1.381(5) ? ? ?
C24 H24 1.006(4) ? ? ?
C24 Ct4 1.361(4) ? ? ?
C25 H25 1.008(4) ? ? ?
C25 Ct4 1.339(4) ? ? ?
C31 C32 1.246(13) ? ? ?
C31 C36 1.405(10) ? ? ?
C31 Ct3 1.327(8) ? ? ?
C32 C33 1.434(21) ? ? ?
C32 H32 1.013(10) ? ? ?
C32 Ct3 1.397(9) ? ? ?
C33 C34 1.462(19) ? ? ?
C33 H33 1.040(9) ? ? ?
C33 Ct3 1.352(8) ? ? ?
C34 C35 1.395(12) ? ? ?
C34 H34 1.050(8) ? ? ?
C34 Ct3 1.475(9) ? ? ?
C35 C36 1.326(10) ? ? ?
C35 H35 1.010(7) ? ? ?
C35 Ct3 1.325(7) ? ? ?
C36 H36 1.036(6) ? ? ?
C36 Ct3 1.379(6) ? ? ?
Ct C11a 1.331(3) ? ? ?
Ct C12a 1.371(4) ? ? ?
Ct2 N12d 1.406(4) ? ? ?
Ct2 C14d 1.418(5) ? ? ?
Ct2 C15d 1.364(4) ? ? ?
Ct2 C15e 1.364(4) ? ? ?
Ct2 C16d 1.330(4) ? ? ?
Ct2 C16e 1.330(4) ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
