#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:56:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180203 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/97/7109709.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_7109709
loop_
_publ_author_name
'Huaqiao Tan'
'Shangchao Du'
'Yanfeng Bi'
'Wuping Liao'
_publ_section_title
;
 Two 2D metal-calixarene aggregates incorporating pre-designed
 coordination nanocages
;
_journal_name_full               Chem.Commun.
_journal_page_first              8211
_journal_paper_doi               10.1039/c3cc42259c
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C64 H60 Cl3 Co5 N4 O12 S4'
_chemical_formula_sum            'C64 H60 Cl3 Co5 N4 O12 S4'
_chemical_formula_weight         1606.40
_chemical_name_common            (Co4(C40H44S4O4)Cl)CoCl2(C6H4NO2)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6006(3)
_cell_length_b                   15.6006(3)
_cell_length_c                   38.9682(19)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      1.06
_cell_volume                     9484.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            46394
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+35.4586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                3438
_reflns_number_total             4334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42259c.txt
_cod_data_source_block           thq09_0m
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7109709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 0.39612(3) 0.39612(3) 0.165060(13) 0.01832(18) Uani 1 1 d . . .
Co2 Co 0.0000 0.5000 0.0000 0.0249(3) Uani 1 4 d S . .
Cl1 Cl 0.5000 0.5000 0.13154(5) 0.0204(4) Uani 1 4 d S . .
Cl2 Cl 0.00007(14) 0.34362(17) 0.0000 0.0664(6) Uani 1 2 d S . .
S4 S 0.32423(6) 0.32429(6) 0.21608(3) 0.0210(2) Uani 1 1 d . . .
O1 O 0.49979(15) 0.36950(16) 0.19295(6) 0.0180(6) Uani 1 1 d . . .
O2 O 0.29819(18) 0.42796(18) 0.13316(7) 0.0276(7) Uani 1 1 d . . .
O3 O 0.42782(18) 0.29829(18) 0.13319(7) 0.0278(7) Uani 1 1 d . . .
C1 C 0.4998(2) 0.3225(2) 0.22086(9) 0.0185(8) Uani 1 1 d . . .
C2 C 0.4231(2) 0.2962(2) 0.23677(10) 0.0218(9) Uani 1 1 d . . .
C3 C 0.4234(3) 0.2487(3) 0.26641(12) 0.0361(11) Uani 1 1 d . . .
H3A H 0.3704 0.2316 0.2763 0.043 Uiso 1 1 calc R . .
C4 C 0.2245(3) 0.4996(3) 0.28254(13) 0.0426(13) Uani 1 1 d . A .
C5 C 0.2488(3) 0.4232(3) 0.26647(12) 0.0354(11) Uani 1 1 d . . .
H5A H 0.2323 0.3700 0.2763 0.043 Uiso 1 1 calc R . .
C6 C 0.2961(2) 0.4234(2) 0.23674(11) 0.0220(9) Uani 1 1 d . . .
C7 C 0.1762(4) 0.5002(3) 0.31662(15) 0.0674(18) Uani 1 1 d DU . .
C8 C 0.1410(11) 0.5881(7) 0.3274(4) 0.083(2) Uani 0.502(8) 1 d PD A 1
H8A H 0.1015 0.6093 0.3098 0.124 Uiso 0.502(8) 1 calc PR A 1
H8B H 0.1886 0.6286 0.3301 0.124 Uiso 0.502(8) 1 calc PR A 1
H8C H 0.1104 0.5826 0.3493 0.124 Uiso 0.502(8) 1 calc PR A 1
C9 C 0.1023(9) 0.4340(9) 0.3136(4) 0.083(2) Uani 0.502(8) 1 d PD A 1
H9A H 0.0618 0.4527 0.2960 0.124 Uiso 0.502(8) 1 calc PR A 1
H9B H 0.0726 0.4295 0.3357 0.124 Uiso 0.502(8) 1 calc PR A 1
H9C H 0.1260 0.3780 0.3074 0.124 Uiso 0.502(8) 1 calc PR A 1
C10 C 0.2388(8) 0.4661(10) 0.3452(3) 0.083(2) Uani 0.502(8) 1 d PDU A 1
H10A H 0.2386 0.4033 0.3451 0.124 Uiso 0.502(8) 1 calc PR A 1
H10B H 0.2199 0.4869 0.3677 0.124 Uiso 0.502(8) 1 calc PR A 1
H10C H 0.2970 0.4869 0.3405 0.124 Uiso 0.502(8) 1 calc PR A 1
C8' C 0.1016(9) 0.5657(9) 0.3133(4) 0.083(2) Uani 0.498(8) 1 d PD A 2
H8'A H 0.0793 0.5648 0.2898 0.124 Uiso 0.498(8) 1 calc PR A 2
H8'B H 0.1227 0.6233 0.3188 0.124 Uiso 0.498(8) 1 calc PR A 2
H8'C H 0.0557 0.5503 0.3294 0.124 Uiso 0.498(8) 1 calc PR A 2
C9' C 0.1422(11) 0.4116(7) 0.3275(4) 0.083(2) Uani 0.498(8) 1 d PD A 2
H9'A H 0.0908 0.3977 0.3141 0.124 Uiso 0.498(8) 1 calc PR A 2
H9'B H 0.1277 0.4125 0.3519 0.124 Uiso 0.498(8) 1 calc PR A 2
H9'C H 0.1863 0.3681 0.3233 0.124 Uiso 0.498(8) 1 calc PR A 2
C10' C 0.2387(8) 0.5348(10) 0.3450(3) 0.083(2) Uani 0.498(8) 1 d PDU A 2
H10D H 0.2383 0.5976 0.3448 0.124 Uiso 0.498(8) 1 calc PR A 2
H10E H 0.2969 0.5141 0.3404 0.124 Uiso 0.498(8) 1 calc PR A 2
H10F H 0.2200 0.5141 0.3676 0.124 Uiso 0.498(8) 1 calc PR A 2
C11 C 0.2756(3) 0.5001(3) 0.12256(10) 0.0261(9) Uani 1 1 d . B .
C12 C 0.2116(2) 0.5001(3) 0.09343(11) 0.0263(9) Uani 1 1 d . . .
C13 C 0.1506(6) 0.4345(6) 0.0911(2) 0.033(2) Uani 0.50 1 d P B 1
H13A H 0.1492 0.3887 0.1072 0.039 Uiso 0.50 1 calc PR B 1
C14 C 0.0921(5) 0.4392(6) 0.0643(2) 0.034(2) Uani 0.50 1 d P B 1
H14A H 0.0475 0.3978 0.0633 0.040 Uiso 0.50 1 calc PR B 1
C15 C 0.1572(5) 0.5567(6) 0.0416(2) 0.032(2) Uani 0.50 1 d P B 1
H15A H 0.1621 0.5976 0.0237 0.038 Uiso 0.50 1 calc PR B 1
C16 C 0.2146(6) 0.5611(6) 0.0677(3) 0.041(2) Uani 0.50 1 d P B 1
H16A H 0.2563 0.6054 0.0683 0.049 Uiso 0.50 1 calc PR B 1
C13' C 0.2146(6) 0.4392(6) 0.0679(3) 0.038(2) Uani 0.50 1 d P B 2
H13B H 0.2564 0.3949 0.0685 0.045 Uiso 0.50 1 calc PR B 2
C14' C 0.1570(5) 0.4433(6) 0.0416(2) 0.032(2) Uani 0.50 1 d P B 2
H14B H 0.1618 0.4022 0.0237 0.038 Uiso 0.50 1 calc PR B 2
C15' C 0.0921(5) 0.5616(6) 0.0643(2) 0.033(2) Uani 0.50 1 d P B 2
H15B H 0.0481 0.6036 0.0631 0.040 Uiso 0.50 1 calc PR B 2
C16' C 0.1503(6) 0.5650(6) 0.0913(2) 0.031(2) Uani 0.50 1 d P B 2
N1 N 0.0956(2) 0.5002(2) 0.03948(8) 0.0260(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O1 Co1 O1 92.37(15) . 4_565
O1 Co1 O3 88.81(11) . .
O1 Co1 O3 174.39(11) 4_565 .
O1 Co1 O2 174.49(11) . .
O1 Co1 O2 88.73(11) 4_565 .
O3 Co1 O2 89.58(11) . .
O1 Co1 S4 80.77(7) . .
O1 Co1 S4 80.86(7) 4_565 .
O3 Co1 S4 104.74(9) . .
O2 Co1 S4 104.74(9) . .
O1 Co1 Cl1 84.23(8) . .
O1 Co1 Cl1 84.13(8) 4_565 .
O3 Co1 Cl1 90.54(9) . .
O2 Co1 Cl1 90.51(9) . .
S4 Co1 Cl1 158.25(5) . .
N1 Co2 N1 180.00(12) 9_565 .
N1 Co2 N1 88.23(17) 9_565 10
N1 Co2 N1 91.77(17) . 10
N1 Co2 N1 91.77(17) 9_565 2_565
N1 Co2 N1 88.23(17) . 2_565
N1 Co2 N1 180.00(12) 10 2_565
N1 Co2 Cl2 89.95(10) 9_565 .
N1 Co2 Cl2 90.05(10) . .
N1 Co2 Cl2 90.05(10) 10 .
N1 Co2 Cl2 89.95(10) 2_565 .
N1 Co2 Cl2 90.05(10) 9_565 9_565
N1 Co2 Cl2 89.95(10) . 9_565
N1 Co2 Cl2 89.95(10) 10 9_565
N1 Co2 Cl2 90.05(10) 2_565 9_565
Cl2 Co2 Cl2 180.0 . 9_565
Co1 Cl1 Co1 120.64(7) 2_665 .
Co1 Cl1 Co1 75.81(3) 2_665 3_655
Co1 Cl1 Co1 75.81(3) . 3_655
Co1 Cl1 Co1 75.81(3) 2_665 4_565
Co1 Cl1 Co1 75.81(3) . 4_565
Co1 Cl1 Co1 120.64(7) 3_655 4_565
C2 S4 C6 102.63(19) . .
C2 S4 Co1 94.59(13) . .
C6 S4 Co1 94.53(13) . .
C1 O1 Co1 124.7(2) . .
C1 O1 Co1 124.6(2) . 3_655
Co1 O1 Co1 108.64(12) . 3_655
C11 O2 Co1 129.4(3) . .
C11 O3 Co1 129.5(3) 3_655 .
O1 C1 C2 121.9(3) . .
O1 C1 C6 121.8(3) . 3_655
C2 C1 C6 116.4(3) . 3_655
C3 C2 C1 121.6(4) . .
C3 C2 S4 120.9(3) . .
C1 C2 S4 117.5(3) . .
C2 C3 C4 121.6(4) . 3_655
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 3_655 .
C5 C4 C3 117.0(4) . 4_565
C5 C4 C7 122.0(4) . .
C3 C4 C7 121.0(4) 4_565 .
C6 C5 C4 121.5(4) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C5 C6 C1 121.9(4) . 4_565
C5 C6 S4 120.5(3) . .
C1 C6 S4 117.6(3) 4_565 .
C4 C7 C8 114.9(6) . .
C4 C7 C9' 113.8(6) . .
C8 C7 C9' 127.1(9) . .
C4 C7 C9 107.3(7) . .
C8 C7 C9 110.4(9) . .
C9' C7 C9 33.6(8) . .
C4 C7 C8' 107.6(7) . .
C8 C7 C8' 33.7(8) . .
C9' C7 C8' 110.8(9) . .
C9 C7 C8' 82.8(9) . .
C4 C7 C10' 108.0(6) . .
C8 C7 C10' 73.9(9) . .
C9' C7 C10' 109.2(9) . .
C9 C7 C10' 137.9(8) . .
C8' C7 C10' 107.3(9) . .
C4 C7 C10 107.8(6) . .
C8 C7 C10 109.3(9) . .
C9' C7 C10 73.5(9) . .
C9 C7 C10 106.8(9) . .
C8' C7 C10 138.2(8) . .
C10' C7 C10 39.8(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C8' H8'A 109.5 . .
C7 C8' H8'B 109.5 . .
H8'A C8' H8'B 109.5 . .
C7 C8' H8'C 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
C7 C9' H9'A 109.5 . .
C7 C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
C7 C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
C7 C10' H10D 109.5 . .
C7 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C7 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
O3 C11 O2 128.4(4) 4_565 .
O3 C11 C12 115.9(4) 4_565 .
O2 C11 C12 115.7(4) . .
C13' C12 C16 87.0(7) . .
C13' C12 C16' 118.8(6) . .
C16 C12 C16' 58.8(6) . .
C13' C12 C13 58.2(6) . .
C16 C12 C13 118.7(6) . .
C16' C12 C13 93.5(6) . .
C13' C12 C11 121.4(5) . .
C16 C12 C11 121.5(5) . .
C16' C12 C11 119.7(5) . .
C13 C12 C11 119.8(5) . .
C14 C13 C12 117.1(8) . .
C14 C13 H13A 121.5 . .
C12 C13 H13A 121.5 . .
N1 C14 C13 123.2(8) . .
N1 C14 H14A 118.4 . .
C13 C14 H14A 118.4 . .
N1 C15 C16 124.6(8) . .
N1 C15 H15A 117.7 . .
C16 C15 H15A 117.7 . .
C15 C16 C12 119.0(8) . .
C15 C16 H16A 120.5 . .
C12 C16 H16A 120.5 . .
C14' C13' C12 119.3(8) . .
C14' C13' H13B 120.4 . .
C12 C13' H13B 120.4 . .
N1 C14' C13' 124.1(8) . .
N1 C14' H14B 118.0 . .
C13' C14' H14B 118.0 . .
N1 C15' C16' 122.5(7) . .
N1 C15' H15B 118.7 . .
C16' C15' H15B 118.7 . .
C15' C16' C12 117.6(7) . .
C15 N1 C14' 85.1(6) . .
C15 N1 C14 117.2(6) . .
C14' N1 C14 60.7(6) . .
C15 N1 C15' 60.6(6) . .
C14' N1 C15' 117.5(6) . .
C14 N1 C15' 89.1(6) . .
C15 N1 Co2 124.0(4) . .
C14' N1 Co2 123.6(4) . .
C14 N1 Co2 118.9(4) . .
C15' N1 Co2 118.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.992(2) .
Co1 O1 1.998(2) 4_565
Co1 O3 2.029(3) .
Co1 O2 2.031(3) .
Co1 S4 2.5429(11) .
Co1 Cl1 2.6379(10) .
Co2 N1 2.143(3) 9_565
Co2 N1 2.143(3) .
Co2 N1 2.143(3) 10
Co2 N1 2.143(3) 2_565
Co2 Cl2 2.440(3) .
Co2 Cl2 2.440(3) 9_565
Cl1 Co1 2.6379(10) 2_665
Cl1 Co1 2.6379(10) 3_655
Cl1 Co1 2.6379(10) 4_565
S4 C2 1.794(4) .
S4 C6 1.797(4) .
O1 C1 1.312(4) .
O1 Co1 1.998(2) 3_655
O2 C11 1.250(5) .
O3 C11 1.250(5) 3_655
C1 C2 1.409(5) .
C1 C6 1.411(5) 3_655
C2 C3 1.373(6) .
C3 C4 1.407(6) 3_655
C3 H3A 0.9500 .
C4 C5 1.398(6) .
C4 C3 1.407(6) 4_565
C4 C7 1.527(7) .
C5 C6 1.373(6) .
C5 H5A 0.9500 .
C6 C1 1.411(5) 4_565
C7 C8 1.536(8) .
C7 C9' 1.540(9) .
C7 C9 1.552(9) .
C7 C8' 1.554(9) .
C7 C10' 1.571(9) .
C7 C10 1.573(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 0.9800 .
C9' H9'A 0.9800 .
C9' H9'B 0.9800 .
C9' H9'C 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
C11 O3 1.250(5) 4_565
C11 C12 1.511(5) .
C12 C13' 1.377(10) .
C12 C16 1.384(10) .
C12 C16' 1.396(9) .
C12 C13 1.401(10) .
C13 C14 1.390(12) .
C13 H13A 0.9500 .
C14 N1 1.357(9) .
C14 H14A 0.9500 .
C15 N1 1.307(9) .
C15 C16 1.355(12) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C13' C14' 1.364(12) .
C13' H13B 0.9500 .
C14' N1 1.309(9) .
C14' H14B 0.9500 .
C15' N1 1.362(9) .
C15' C16' 1.392(11) .
C15' H15B 0.9500 .
