#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013222.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_7013222
loop_
_publ_author_name
'Funston, Alison M.'
'Ghiggino, Kenneth P.'
'Grannas, Martin J.'
'David McFadyen, W.'
'Tregloan, Peter A.'
_publ_section_title
;
 Synthesis, structural studies and photochemistry of cobalt(iii)
 complexes of anthracenylcyclam macrocyclesElectronic supplementary
 information (ESI) available: Selected bond lengths and angles and
 ORTEP diagrams for compound 8 and complexes [Co(3)Cl2]Cl�4H2O,
 [Co(12)Cl2] and [Co(2)Cl2]Cl�0.5CH3OH. See
 http://www.rsc.org/suppdata/dt/b3/b305773a/
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3704
_journal_paper_doi               10.1039/b305773a
_journal_year                    2003
_chemical_formula_moiety         C29H36N4
_chemical_formula_sum            'C29 H36 N4'
_chemical_formula_weight         440.62
_chemical_melting_point          219(2)
_chemical_name_common            bis(aminal)
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.186(4)
_cell_angle_beta                 96.967(4)
_cell_angle_gamma                107.303(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9553(6)
_cell_length_b                   11.6873(5)
_cell_length_c                   12.1534(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      11.36
_cell_volume                     1170.36(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1993)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4-MachS Diffractometer'
_diffrn_measurement_method       ω:2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5675
_diffrn_reflns_theta_full        74.96
_diffrn_reflns_theta_max         74.96
_diffrn_reflns_theta_min         4.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.8882
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Sheldrick, 1976'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0443
_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)+(0.0643P)²+0.1662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                3859
_reflns_number_total             4812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305773a.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '217-221' was changed to '219(2)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1170.35(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013222
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
N1 N 0.14868(11) 0.15543(10) 0.25218(8) 0.0358(2) Uani 1 1 d . . .
N2 N 0.37463(12) 0.11152(11) 0.37719(10) 0.0430(2) Uani 1 1 d . . .
N3 N 0.38123(11) 0.33730(10) 0.50823(9) 0.0412(2) Uani 1 1 d . . .
N4 N 0.06868(11) 0.23396(11) 0.43917(9) 0.0418(2) Uani 1 1 d . . .
C1 C -0.23242(15) 0.27008(14) 0.02905(12) 0.0465(3) Uani 1 1 d . . .
C2 C -0.35643(18) 0.23591(19) 0.07334(16) 0.0628(4) Uani 1 1 d . . .
H2 H -0.3422 0.2414 0.1528 0.081(6) Uiso 1 1 calc R . .
C3 C -0.4950(2) 0.1955(2) 0.00277(19) 0.0767(5) Uani 1 1 d . . .
H3 H -0.5737 0.1733 0.0344 0.102(7) Uiso 1 1 calc R . .
C4 C -0.52149(19) 0.1868(2) -0.11777(19) 0.0729(5) Uani 1 1 d . . .
H4 H -0.6169 0.1584 -0.1656 0.094(6) Uiso 1 1 calc R . .
C5 C -0.40740(18) 0.21977(17) -0.16295(15) 0.0599(4) Uani 1 1 d . . .
H5 H -0.4254 0.2146 -0.2422 0.072(5) Uiso 1 1 calc R . .
C6 C -0.26017(15) 0.26235(14) -0.09305(13) 0.0468(3) Uani 1 1 d . . .
C7 C -0.14377(16) 0.29686(14) -0.14005(13) 0.0491(3) Uani 1 1 d . . .
H7 H -0.1623 0.2946 -0.2179 0.061(5) Uiso 1 1 calc R . .
C8 C -0.00017(16) 0.33471(13) -0.07448(13) 0.0467(3) Uani 1 1 d . . .
C9 C 0.11825(18) 0.36720(15) -0.12563(16) 0.0592(4) Uani 1 1 d . . .
H9 H 0.0992 0.3658 -0.2031 0.079(6) Uiso 1 1 calc R . .
C10 C 0.2576(2) 0.40000(18) -0.06357(18) 0.0696(5) Uani 1 1 d . . .
H10 H 0.3337 0.4211 -0.0981 0.089(6) Uiso 1 1 calc R . .
C11 C 0.28741(18) 0.40206(17) 0.05403(18) 0.0680(5) Uani 1 1 d . . .
H11 H 0.3834 0.4235 0.0958 0.080(6) Uiso 1 1 calc R . .
C12 C 0.17892(16) 0.37346(15) 0.10717(15) 0.0568(4) Uani 1 1 d . . .
H12 H 0.2020 0.3760 0.1849 0.061(5) Uiso 1 1 calc R . .
C13 C 0.02921(15) 0.33938(13) 0.04637(12) 0.0448(3) Uani 1 1 d . . .
C14 C -0.08686(15) 0.30992(13) 0.09892(12) 0.0448(3) Uani 1 1 d . . .
C15 C -0.05804(17) 0.32168(15) 0.22923(12) 0.0507(3) Uani 1 1 d . . .
H151 H -0.1177 0.3658 0.2745 0.064(5) Uiso 1 1 calc R . .
H152 H 0.0441 0.3809 0.2757 0.060(4) Uiso 1 1 calc R . .
C16 C -0.09000(14) 0.18463(14) 0.22957(12) 0.0450(3) Uani 1 1 d . . .
H16 H -0.1922 0.1258 0.1784 0.056(4) Uiso 1 1 calc R . .
C17 C 0.00365(14) 0.10923(13) 0.16651(11) 0.0423(3) Uani 1 1 d . . .
H171 H -0.0481 0.0118 0.1349 0.052(4) Uiso 1 1 calc R . .
H172 H 0.0165 0.1224 0.0943 0.051(4) Uiso 1 1 calc R . .
C18 C 0.22943(15) 0.07880(13) 0.18189(11) 0.0437(3) Uani 1 1 d . . .
H181 H 0.2350 0.0903 0.1079 0.050(4) Uiso 1 1 calc R . .
H182 H 0.1782 -0.0181 0.1530 0.050(4) Uiso 1 1 calc R . .
C19 C 0.38130(15) 0.12866(15) 0.26459(13) 0.0472(3) Uani 1 1 d . . .
H191 H 0.4343 0.0773 0.2170 0.062(5) Uiso 1 1 calc R . .
H192 H 0.4337 0.2248 0.2909 0.052(4) Uiso 1 1 calc R . .
C20 C 0.52318(16) 0.14881(16) 0.45290(15) 0.0548(4) Uani 1 1 d . . .
H201 H 0.5725 0.0991 0.3981 0.072(5) Uiso 1 1 calc R . .
H202 H 0.5154 0.1211 0.5174 0.068(5) Uiso 1 1 calc R . .
C21 C 0.61506(16) 0.30168(17) 0.51660(16) 0.0601(4) Uani 1 1 d . . .
H211 H 0.7047 0.3234 0.5764 0.079(5) Uiso 1 1 calc R . .
H212 H 0.6419 0.3259 0.4530 0.064(5) Uiso 1 1 calc R . .
C22 C 0.53186(15) 0.38536(15) 0.58586(14) 0.0537(4) Uani 1 1 d . . .
H221 H 0.5285 0.3801 0.6631 0.067(5) Uiso 1 1 calc R . .
H222 H 0.5842 0.4807 0.6097 0.059(4) Uiso 1 1 calc R . .
C23 C 0.30501(16) 0.41780(14) 0.58000(12) 0.0494(3) Uani 1 1 d . . .
H231 H 0.3635 0.5149 0.6156 0.053(4) Uiso 1 1 calc R . .
H232 H 0.2896 0.3996 0.6492 0.060(4) Uiso 1 1 calc R . .
C24 C 0.15988(15) 0.37964(13) 0.49275(12) 0.0476(3) Uani 1 1 d . . .
H241 H 0.1090 0.4344 0.5393 0.054(4) Uiso 1 1 calc R . .
H242 H 0.1762 0.3995 0.4245 0.055(4) Uiso 1 1 calc R . .
C25 C -0.07895(14) 0.19682(15) 0.36236(12) 0.0483(3) Uani 1 1 d . . .
H251 H -0.1162 0.2651 0.4095 0.060(4) Uiso 1 1 calc R . .
H252 H -0.1429 0.1097 0.3517 0.055(4) Uiso 1 1 calc R . .
C26 C 0.13884(13) 0.14321(12) 0.36817(10) 0.0366(3) Uani 1 1 d . . .
C27 C 0.29681(13) 0.18806(12) 0.45502(11) 0.0383(3) Uani 1 1 d . . .
C28 C 0.04825(15) -0.00526(14) 0.33574(13) 0.0480(3) Uani 1 1 d G . .
H281 H 0.1040 -0.0608 0.3063 0.054(6) Uiso 0.88(3) 1 calc PR . .
H282 H -0.0414 -0.0416 0.2705 0.050(6) Uiso 0.88(3) 1 calc PR . .
H283 H 0.0258 -0.0058 0.4102 0.058(6) Uiso 0.88(3) 1 calc PR . .
H284 H -0.0450 -0.0113 0.3517 0.08(5) Uiso 0.12(3) 1 calc PR . .
H285 H 0.1003 -0.0305 0.3875 0.02(3) Uiso 0.12(3) 1 calc PR . .
H286 H 0.0331 -0.0663 0.2478 0.04(4) Uiso 0.12(3) 1 calc PR . .
C29 C 0.27815(16) 0.14965(15) 0.56094(13) 0.0504(3) Uani 1 1 d . . .
H291 H 0.1964 0.1664 0.5889 0.064(5) Uiso 1 1 calc R . .
H292 H 0.3659 0.2045 0.6311 0.066(5) Uiso 1 1 calc R . .
H293 H 0.2607 0.0543 0.5286 0.066(5) Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
_geom_angle_publ_flag
C18 N1 C17 108.67(9) . . y
C18 N1 C26 111.93(9) . . y
C17 N1 C26 112.37(9) . . y
C19 N2 C27 112.67(9) . . y
C19 N2 C20 110.45(11) . . y
C27 N2 C20 111.31(10) . . y
C23 N3 C22 110.22(10) . . y
C23 N3 C27 111.50(10) . . y
C22 N3 C27 113.31(10) . . y
C24 N4 C25 111.95(11) . . y
C24 N4 C26 113.01(10) . . y
C25 N4 C26 111.40(9) . . y
C14 C1 C2 123.28(13) . . ?
C14 C1 C6 119.82(13) . . ?
C2 C1 C6 116.90(13) . . ?
C3 C2 C1 121.77(15) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.97(17) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.39(15) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.90(15) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 121.40(13) . . ?
C7 C6 C1 119.54(12) . . ?
C5 C6 C1 119.06(13) . . ?
C6 C7 C8 121.94(13) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 121.19(13) . . ?
C7 C8 C13 119.25(13) . . ?
C9 C8 C13 119.56(13) . . ?
C10 C9 C8 121.20(16) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.74(16) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.26(16) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 121.48(16) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 123.27(13) . . ?
C14 C13 C8 120.00(12) . . ?
C12 C13 C8 116.73(13) . . ?
C13 C14 C1 119.38(12) . . ?
C13 C14 C15 121.12(12) . . ?
C1 C14 C15 119.50(13) . . ?
C14 C15 C16 115.01(11) . . ?
C14 C15 H151 108.5 . . ?
C16 C15 H151 108.5 . . ?
C14 C15 H152 108.5 . . ?
C16 C15 H152 108.5 . . ?
H151 C15 H152 107.5 . . ?
C17 C16 C15 113.14(11) . . ?
C17 C16 C25 109.63(10) . . ?
C15 C16 C25 114.09(11) . . ?
C17 C16 H16 106.5 . . ?
C15 C16 H16 106.5 . . ?
C25 C16 H16 106.5 . . ?
N1 C17 C16 113.30(9) . . ?
N1 C17 H171 108.9 . . ?
C16 C17 H171 108.9 . . ?
N1 C17 H172 108.9 . . ?
C16 C17 H172 108.9 . . ?
H171 C17 H172 107.7 . . ?
N1 C18 C19 110.15(10) . . ?
N1 C18 H181 109.6 . . ?
C19 C18 H181 109.6 . . ?
N1 C18 H182 109.6 . . ?
C19 C18 H182 109.6 . . ?
H181 C18 H182 108.1 . . ?
N2 C19 C18 110.27(10) . . ?
N2 C19 H191 109.6 . . ?
C18 C19 H191 109.6 . . ?
N2 C19 H192 109.6 . . ?
C18 C19 H192 109.6 . . ?
H191 C19 H192 108.1 . . ?
N2 C20 C21 112.48(11) . . ?
N2 C20 H201 109.1 . . ?
C21 C20 H201 109.1 . . ?
N2 C20 H202 109.1 . . ?
C21 C20 H202 109.1 . . ?
H201 C20 H202 107.8 . . ?
C22 C21 C20 111.32(12) . . ?
C22 C21 H211 109.4 . . ?
C20 C21 H211 109.4 . . ?
C22 C21 H212 109.4 . . ?
C20 C21 H212 109.4 . . ?
H211 C21 H212 108.0 . . ?
N3 C22 C21 112.37(12) . . ?
N3 C22 H221 109.1 . . ?
C21 C22 H221 109.1 . . ?
N3 C22 H222 109.1 . . ?
C21 C22 H222 109.1 . . ?
H221 C22 H222 107.9 . . ?
N3 C23 C24 108.75(10) . . ?
N3 C23 H231 109.9 . . ?
C24 C23 H231 109.9 . . ?
N3 C23 H232 109.9 . . ?
C24 C23 H232 109.9 . . ?
H231 C23 H232 108.3 . . ?
N4 C24 C23 110.99(11) . . ?
N4 C24 H241 109.4 . . ?
C23 C24 H241 109.4 . . ?
N4 C24 H242 109.4 . . ?
C23 C24 H242 109.4 . . ?
H241 C24 H242 108.0 . . ?
N4 C25 C16 116.07(10) . . ?
N4 C25 H251 108.3 . . ?
C16 C25 H251 108.3 . . ?
N4 C25 H252 108.3 . . ?
C16 C25 H252 108.3 . . ?
H251 C25 H252 107.4 . . ?
N4 C26 N1 108.11(9) . . ?
N4 C26 C28 109.30(10) . . ?
N1 C26 C28 111.95(9) . . ?
N4 C26 C27 109.15(9) . . ?
N1 C26 C27 110.78(9) . . ?
C28 C26 C27 107.50(10) . . ?
N2 C27 N3 109.11(10) . . ?
N2 C27 C29 108.95(10) . . ?
N3 C27 C29 111.64(10) . . ?
N2 C27 C26 108.63(9) . . ?
N3 C27 C26 110.27(9) . . ?
C29 C27 C26 108.18(10) . . ?
C26 C28 H281 109.5 . . ?
C26 C28 H282 109.5 . . ?
H281 C28 H282 109.5 . . ?
C26 C28 H283 109.5 . . ?
H281 C28 H283 109.5 . . ?
H282 C28 H283 109.5 . . ?
C26 C28 H284 109.5 . . ?
H281 C28 H284 141.1 . . ?
H282 C28 H284 56.3 . . ?
H283 C28 H284 56.3 . . ?
C26 C28 H285 109.5 . . ?
H281 C28 H285 56.3 . . ?
H282 C28 H285 141.1 . . ?
H283 C28 H285 56.3 . . ?
H284 C28 H285 109.5 . . ?
C26 C28 H286 109.5 . . ?
H281 C28 H286 56.3 . . ?
H282 C28 H286 56.3 . . ?
H283 C28 H286 141.1 . . ?
H284 C28 H286 109.5 . . ?
H285 C28 H286 109.5 . . ?
C27 C29 H291 109.5 . . ?
C27 C29 H292 109.5 . . ?
H291 C29 H292 109.5 . . ?
C27 C29 H293 109.5 . . ?
H291 C29 H293 109.5 . . ?
H292 C29 H293 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C18 1.4566(15) . y
N1 C17 1.4674(15) . y
N1 C26 1.4879(14) . y
N2 C19 1.4712(16) . y
N2 C27 1.4713(16) . y
N2 C20 1.4727(16) . y
N3 C23 1.4521(17) . y
N3 C22 1.4694(16) . y
N3 C27 1.4843(15) . y
N4 C24 1.4632(17) . y
N4 C25 1.4705(16) . y
N4 C26 1.4715(16) . y
C1 C14 1.4148(18) . ?
C1 C2 1.423(2) . ?
C1 C6 1.4346(18) . ?
C2 C3 1.358(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.410(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.346(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.4220(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(2) . ?
C7 C8 1.3862(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(2) . ?
C8 C13 1.4366(19) . ?
C9 C10 1.351(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.412(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.4335(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.411(2) . ?
C14 C15 1.5134(18) . ?
C15 C16 1.539(2) . ?
C15 H151 0.9700 . ?
C15 H152 0.9700 . ?
C16 C17 1.5232(18) . ?
C16 C25 1.5456(17) . ?
C16 H16 0.9800 . ?
C17 H171 0.9700 . ?
C17 H172 0.9700 . ?
C18 C19 1.4981(18) . ?
C18 H181 0.9700 . ?
C18 H182 0.9700 . ?
C19 H191 0.9700 . ?
C19 H192 0.9700 . ?
C20 C21 1.519(2) . ?
C20 H201 0.9700 . ?
C20 H202 0.9700 . ?
C21 C22 1.517(2) . ?
C21 H211 0.9700 . ?
C21 H212 0.9700 . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C23 C24 1.5012(18) . ?
C23 H231 0.9700 . ?
C23 H232 0.9700 . ?
C24 H241 0.9700 . ?
C24 H242 0.9700 . ?
C25 H251 0.9700 . ?
C25 H252 0.9700 . ?
C26 C28 1.5429(17) . ?
C26 C27 1.5805(16) . ?
C27 C29 1.5470(16) . ?
C28 H281 0.9600 . ?
C28 H282 0.9600 . ?
C28 H283 0.9600 . ?
C28 H284 0.9600 . ?
C28 H285 0.9600 . ?
C28 H286 0.9600 . ?
C29 H291 0.9600 . ?
C29 H292 0.9600 . ?
C29 H293 0.9600 . ?
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
C14 C1 C2 C3 -178.72(16) . . . . ?
C6 C1 C2 C3 1.1(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C7 -179.58(16) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C14 C1 C6 C7 -1.40(19) . . . . ?
C2 C1 C6 C7 178.77(13) . . . . ?
C14 C1 C6 C5 178.89(12) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C5 C6 C7 C8 -178.11(13) . . . . ?
C1 C6 C7 C8 2.2(2) . . . . ?
C6 C7 C8 C9 178.66(13) . . . . ?
C6 C7 C8 C13 -0.49(19) . . . . ?
C7 C8 C9 C10 -177.95(14) . . . . ?
C13 C8 C9 C10 1.2(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 0.2(2) . . . . ?
C11 C12 C13 C14 -179.53(14) . . . . ?
C11 C12 C13 C8 1.1(2) . . . . ?
C7 C8 C13 C14 -2.02(18) . . . . ?
C9 C8 C13 C14 178.81(12) . . . . ?
C7 C8 C13 C12 177.40(12) . . . . ?
C9 C8 C13 C12 -1.77(18) . . . . ?
C12 C13 C14 C1 -176.62(12) . . . . ?
C8 C13 C14 C1 2.75(18) . . . . ?
C12 C13 C14 C15 4.03(19) . . . . ?
C8 C13 C14 C15 -176.59(11) . . . . ?
C2 C1 C14 C13 178.76(14) . . . . ?
C6 C1 C14 C13 -1.06(19) . . . . ?
C2 C1 C14 C15 -1.9(2) . . . . ?
C6 C1 C14 C15 178.29(11) . . . . ?
C13 C14 C15 C16 -101.13(15) . . . . ?
C1 C14 C15 C16 79.53(16) . . . . ?
C14 C15 C16 C17 61.14(15) . . . . ?
C14 C15 C16 C25 -172.60(11) . . . . ?
C18 N1 C17 C16 -178.97(10) . . . . ?
C26 N1 C17 C16 56.60(13) . . . . ?
C15 C16 C17 N1 84.46(13) . . . . ?
C25 C16 C17 N1 -44.14(14) . . . . ?
C17 N1 C18 C19 176.96(10) . . . . ?
C26 N1 C18 C19 -58.35(13) . . . . ?
C27 N2 C19 C18 -59.88(14) . . . . ?
C20 N2 C19 C18 174.95(10) . . . . ?
N1 C18 C19 N2 59.42(14) . . . . ?
C19 N2 C20 C21 69.18(16) . . . . ?
C27 N2 C20 C21 -56.76(15) . . . . ?
N2 C20 C21 C22 49.27(17) . . . . ?
C23 N3 C22 C21 178.25(12) . . . . ?
C27 N3 C22 C21 52.52(15) . . . . ?
C20 C21 C22 N3 -46.77(17) . . . . ?
C22 N3 C23 C24 172.13(11) . . . . ?
C27 N3 C23 C24 -61.12(14) . . . . ?
C25 N4 C24 C23 174.93(10) . . . . ?
C26 N4 C24 C23 -58.31(14) . . . . ?
N3 C23 C24 N4 60.43(14) . . . . ?
C24 N4 C25 C16 75.63(14) . . . . ?
C26 N4 C25 C16 -52.01(15) . . . . ?
C17 C16 C25 N4 42.80(16) . . . . ?
C15 C16 C25 N4 -85.27(15) . . . . ?
C24 N4 C26 N1 -67.78(12) . . . . ?
C25 N4 C26 N1 59.27(12) . . . . ?
C24 N4 C26 C28 170.12(10) . . . . ?
C25 N4 C26 C28 -62.82(12) . . . . ?
C24 N4 C26 C27 52.80(12) . . . . ?
C25 N4 C26 C27 179.86(9) . . . . ?
C18 N1 C26 N4 174.58(9) . . . . ?
C17 N1 C26 N4 -62.81(12) . . . . ?
C18 N1 C26 C28 -64.97(13) . . . . ?
C17 N1 C26 C28 57.64(13) . . . . ?
C18 N1 C26 C27 55.02(12) . . . . ?
C17 N1 C26 C27 177.63(9) . . . . ?
C19 N2 C27 N3 -64.95(12) . . . . ?
C20 N2 C27 N3 59.75(12) . . . . ?
C19 N2 C27 C29 172.94(10) . . . . ?
C20 N2 C27 C29 -62.36(13) . . . . ?
C19 N2 C27 C26 55.30(13) . . . . ?
C20 N2 C27 C26 180.00(10) . . . . ?
C23 N3 C27 N2 176.63(9) . . . . ?
C22 N3 C27 N2 -58.32(13) . . . . ?
C23 N3 C27 C29 -62.89(13) . . . . ?
C22 N3 C27 C29 62.15(14) . . . . ?
C23 N3 C27 C26 57.40(12) . . . . ?
C22 N3 C27 C26 -177.56(10) . . . . ?
N4 C26 C27 N2 -171.18(9) . . . . ?
N1 C26 C27 N2 -52.25(12) . . . . ?
C28 C26 C27 N2 70.37(12) . . . . ?
N4 C26 C27 N3 -51.65(12) . . . . ?
N1 C26 C27 N3 67.28(12) . . . . ?
C28 C26 C27 N3 -170.10(10) . . . . ?
N4 C26 C27 C29 70.70(12) . . . . ?
N1 C26 C27 C29 -170.37(10) . . . . ?
C28 C26 C27 C29 -47.75(13) . . . . ?
