#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:38:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180190 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/86/7108686.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_7108686
loop_
_publ_author_name
'Eustina Batisai'
'Matteo Lusi'
'Tia Jacobs'
'Leonard J. Barbour'
_publ_section_title
;
 A mechanochemically synthesised solid solution enables engineering of the
 sorption properties of a Werner clathrate
;
_journal_name_full               Chem.Commun.
_journal_page_first              12171
_journal_paper_doi               10.1039/c2cc37261d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C44 H36 Cl2 Co N4, 4(C8 H10)'
_chemical_formula_sum            'C76 H76 Cl2 Co N4'
_chemical_formula_weight         1175.24
_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'
_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                 98.020(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.555(4)
_cell_length_b                   24.019(9)
_cell_length_c                   27.580(10)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.26
_cell_volume                     6268(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Area Detector'
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00105(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0598
_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)+(0.0610P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3022
_reflns_number_total             5519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37261d.txt
_cod_data_source_block           c:6
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108686
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
N21 N 0.5000 0.0972(2) 0.2500 0.0222(12) Uani 1 2 d S
Co1 Co 0.5000 0.18532(3) 0.2500 0.0181(2) Uani 1 2 d S
C22 C 0.5065(4) 0.06746(18) 0.29154(17) 0.0235(11) Uani 1 1 d .
H22 H 0.5124 0.0871 0.3217 0.028 Uiso 1 1 calc R
Cl1 Cl 0.28107(10) 0.18212(5) 0.19016(4) 0.0247(3) Uani 1 1 d .
N1 N 0.3753(3) 0.19149(14) 0.31010(13) 0.0195(8) Uani 1 1 d .
C17 C 0.5000 0.4542(2) 0.2500 0.0213(14) Uani 1 2 d S
C15 C 0.3757(4) 0.36152(17) 0.24872(16) 0.0217(10) Uani 1 1 d .
H15 H 0.2877 0.3801 0.2480 0.026 Uiso 1 1 calc R
C6 C 0.4207(4) 0.22277(17) 0.34943(16) 0.0226(10) Uani 1 1 d .
H6 H 0.5157 0.2357 0.3534 0.027 Uiso 1 1 calc R
C19 C 0.6055(4) 0.54135(17) 0.23098(16) 0.0256(11) Uani 1 1 d .
H19 H 0.6777 0.5610 0.2178 0.031 Uiso 1 1 calc R
C4 C 0.1961(4) 0.21964(17) 0.37997(16) 0.0225(11) Uani 1 1 d .
C3 C 0.1497(4) 0.18656(18) 0.33912(16) 0.0255(10) Uani 1 1 d .
H3 H 0.0557 0.1727 0.3343 0.031 Uiso 1 1 calc R
C8 C 0.1403(5) 0.27668(19) 0.45109(17) 0.0287(11) Uani 1 1 d .
H8 H 0.2222 0.2984 0.4489 0.034 Uiso 1 1 calc R
C37 C 0.3389(5) 0.3944(2) 0.3921(2) 0.0427(14) Uani 1 1 d .
H37A H 0.4115 0.4036 0.3716 0.064 Uiso 1 1 calc R
H37B H 0.2729 0.3673 0.3750 0.064 Uiso 1 1 calc R
H37C H 0.3838 0.3783 0.4231 0.064 Uiso 1 1 calc R
C32 C 0.1966(4) 0.0020(2) 0.38300(19) 0.0375(13) Uani 1 1 d .
H32 H 0.1949 0.0305 0.3591 0.045 Uiso 1 1 calc R
C9 C 0.0589(5) 0.2877(2) 0.48794(18) 0.0384(13) Uani 1 1 d .
H9 H 0.0844 0.3172 0.5104 0.046 Uiso 1 1 calc R
C10 C -0.0603(5) 0.2555(2) 0.49187(19) 0.0390(13) Uani 1 1 d .
H10 H -0.1149 0.2620 0.5176 0.047 Uiso 1 1 calc R
C44 C 0.1344(4) 0.44305(19) 0.42357(17) 0.0286(11) Uani 1 1 d .
H44 H 0.0996 0.4076 0.4313 0.034 Uiso 1 1 calc R
C12 C -0.0187(5) 0.2034(2) 0.42039(18) 0.0340(12) Uani 1 1 d .
H12 H -0.0475 0.1753 0.3968 0.041 Uiso 1 1 calc R
C11 C -0.0982(5) 0.2138(2) 0.4578(2) 0.0414(14) Uani 1 1 d .
H11 H -0.1800 0.1920 0.4601 0.050 Uiso 1 1 calc R
C30 C 0.2269(5) -0.0957(2) 0.4036(2) 0.0405(13) Uani 1 1 d .
C20 C 0.5000 0.5704(2) 0.2500 0.0245(15) Uani 1 2 d S
H20 H 0.5000 0.6100 0.2500 0.029 Uiso 1 2 calc SR
C35 C 0.1746(5) -0.0273(2) 0.46389(19) 0.0418(14) Uani 1 1 d .
H35 H 0.1586 -0.0194 0.4964 0.050 Uiso 1 1 calc R
C40 C 0.2327(5) 0.54661(19) 0.40071(17) 0.0309(12) Uani 1 1 d .
H40 H 0.2672 0.5820 0.3925 0.037 Uiso 1 1 calc R
C36 C 0.2013(5) -0.0824(2) 0.4508(2) 0.0452(14) Uani 1 1 d .
H36 H 0.2019 -0.1111 0.4745 0.054 Uiso 1 1 calc R
C42 C 0.0301(5) 0.5951(2) 0.43316(19) 0.0450(14) Uani 1 1 d .
H42A H -0.0684 0.5926 0.4176 0.068 Uiso 1 1 calc R
H42B H 0.0750 0.6276 0.4204 0.068 Uiso 1 1 calc R
H42C H 0.0329 0.5988 0.4687 0.068 Uiso 1 1 calc R
C33 C 0.1713(5) 0.0155(2) 0.4306(2) 0.0379(13) Uani 1 1 d .
C39 C 0.3058(5) 0.49870(19) 0.39154(16) 0.0297(11) Uani 1 1 d .
H39 H 0.3905 0.5020 0.3774 0.036 Uiso 1 1 calc R
C31 C 0.2238(5) -0.0520(2) 0.3706(2) 0.0438(14) Uani 1 1 d .
H31 H 0.2412 -0.0596 0.3382 0.053 Uiso 1 1 calc R
C38 C 0.2593(4) 0.44656(19) 0.40229(17) 0.0279(11) Uani 1 1 d .
C29 C 0.2530(6) -0.1551(2) 0.3897(2) 0.0607(17) Uani 1 1 d .
H29A H 0.2219 -0.1603 0.3546 0.091 Uiso 1 1 calc R
H29B H 0.1999 -0.1803 0.4083 0.091 Uiso 1 1 calc R
H29C H 0.3541 -0.1634 0.3970 0.091 Uiso 1 1 calc R
C34 C 0.1392(5) 0.0733(2) 0.4455(2) 0.0513(16) Uani 1 1 d .
H34A H 0.0384 0.0763 0.4484 0.077 Uiso 1 1 calc R
H34B H 0.1629 0.0997 0.4208 0.077 Uiso 1 1 calc R
H34C H 0.1951 0.0819 0.4772 0.077 Uiso 1 1 calc R
C43 C 0.0617(5) 0.4903(2) 0.43338(17) 0.0320(12) Uani 1 1 d .
H43 H -0.0219 0.4869 0.4482 0.038 Uiso 1 1 calc R
C41 C 0.1084(5) 0.5431(2) 0.42203(16) 0.0299(12) Uani 1 1 d .
C7 C 0.1037(4) 0.23417(18) 0.41733(16) 0.0246(11) Uani 1 1 d .
C16 C 0.5000 0.3926(2) 0.2500 0.0181(14) Uani 1 2 d S
C18 C 0.6053(4) 0.48409(17) 0.23126(16) 0.0225(10) Uani 1 1 d .
H18 H 0.6785 0.4645 0.2184 0.027 Uiso 1 1 calc R
C23 C 0.5052(4) 0.01001(17) 0.29293(16) 0.0217(10) Uani 1 1 d .
H23 H 0.5079 -0.0088 0.3234 0.026 Uiso 1 1 calc R
C5 C 0.3376(4) 0.23719(17) 0.38423(17) 0.0243(11) Uani 1 1 d .
H5 H 0.3761 0.2593 0.4114 0.029 Uiso 1 1 calc R
C2 C 0.2407(4) 0.17398(17) 0.30575(17) 0.0266(11) Uani 1 1 d .
H2 H 0.2060 0.1517 0.2782 0.032 Uiso 1 1 calc R
C14 C 0.3802(4) 0.30447(17) 0.24846(16) 0.0233(11) Uani 1 1 d .
H14 H 0.2935 0.2848 0.2471 0.028 Uiso 1 1 calc R
C28 C 0.5000 -0.1999(3) 0.2500 0.0304(17) Uani 1 2 d S
H28 H 0.5000 -0.2395 0.2500 0.037 Uiso 1 2 calc SR
C25 C 0.5000 -0.0826(2) 0.2500 0.0173(14) Uani 1 2 d S
C26 C 0.5146(4) -0.11297(18) 0.29328(17) 0.0274(11) Uani 1 1 d .
H26 H 0.5248 -0.0937 0.3236 0.033 Uiso 1 1 calc R
C24 C 0.5000 -0.0203(2) 0.2500 0.0190(14) Uani 1 2 d S
C27 C 0.5146(5) -0.17092(18) 0.29335(19) 0.0310(12) Uani 1 1 d .
H27 H 0.5247 -0.1905 0.3236 0.037 Uiso 1 1 calc R
N13 N 0.5000 0.27467(19) 0.2500 0.0196(12) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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'
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
C22 N21 C22 115.8(5) 2_655 .
C22 N21 Co1 122.1(3) 2_655 .
C22 N21 Co1 122.1(3) . .
N21 Co1 N13 180.0 . .
N21 Co1 N1 93.90(9) . 2_655
N13 Co1 N1 86.10(9) . 2_655
N21 Co1 N1 93.90(9) . .
N13 Co1 N1 86.10(9) . .
N1 Co1 N1 172.20(18) 2_655 .
N21 Co1 Cl1 88.22(3) . 2_655
N13 Co1 Cl1 91.78(3) . 2_655
N1 Co1 Cl1 90.48(9) 2_655 2_655
N1 Co1 Cl1 89.76(9) . 2_655
N21 Co1 Cl1 88.22(3) . .
N13 Co1 Cl1 91.78(3) . .
N1 Co1 Cl1 89.76(9) 2_655 .
N1 Co1 Cl1 90.48(9) . .
Cl1 Co1 Cl1 176.44(7) 2_655 .
N21 C22 C23 123.7(4) . .
N21 C22 H22 118.1 . .
C23 C22 H22 118.1 . .
C6 N1 C2 116.5(4) . .
C6 N1 Co1 120.3(3) . .
C2 N1 Co1 122.0(3) . .
C18 C17 C18 118.0(6) 2_655 .
C18 C17 C16 121.0(3) 2_655 .
C18 C17 C16 121.0(3) . .
C14 C15 C16 120.5(4) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
N1 C6 C5 123.6(4) . .
N1 C6 H6 118.2 . .
C5 C6 H6 118.2 . .
C18 C19 C20 120.0(4) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C3 C4 C5 115.5(4) . .
C3 C4 C7 122.6(4) . .
C5 C4 C7 121.9(4) . .
C2 C3 C4 120.1(4) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C9 C8 C7 121.0(4) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C31 C32 C33 120.9(5) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C8 C9 C10 119.9(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 119.2(5) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C43 C44 C38 120.9(4) . .
C43 C44 H44 119.5 . .
C38 C44 H44 119.5 . .
C11 C12 C7 120.0(5) . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C12 C11 C10 121.0(5) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C31 C30 C36 116.6(5) . .
C31 C30 C29 122.6(5) . .
C36 C30 C29 120.8(5) . .
C19 C20 C19 119.6(6) . 2_655
C19 C20 H20 120.2 . .
C19 C20 H20 120.2 2_655 .
C33 C35 C36 121.4(5) . .
C33 C35 H35 119.3 . .
C36 C35 H35 119.3 . .
C39 C40 C41 120.3(4) . .
C39 C40 H40 119.8 . .
C41 C40 H40 119.8 . .
C30 C36 C35 121.2(5) . .
C30 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C35 C33 C32 117.3(5) . .
C35 C33 C34 119.9(5) . .
C32 C33 C34 122.8(5) . .
C38 C39 C40 122.0(4) . .
C38 C39 H39 119.0 . .
C40 C39 H39 119.0 . .
C32 C31 C30 122.6(5) . .
C32 C31 H31 118.7 . .
C30 C31 H31 118.7 . .
C39 C38 C44 117.6(4) . .
C39 C38 C37 121.9(4) . .
C44 C38 C37 120.4(4) . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C44 C43 C41 121.3(4) . .
C44 C43 H43 119.4 . .
C41 C43 H43 119.4 . .
C40 C41 C43 117.8(4) . .
C40 C41 C42 120.6(4) . .
C43 C41 C42 121.6(4) . .
C8 C7 C12 118.8(4) . .
C8 C7 C4 121.1(4) . .
C12 C7 C4 120.0(4) . .
C15 C16 C15 115.4(5) . 2_655
C15 C16 C17 122.3(3) . .
C15 C16 C17 122.3(3) 2_655 .
C19 C18 C17 121.2(4) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C22 C23 C24 120.1(4) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C6 C5 C4 120.6(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
N1 C2 C3 123.7(4) . .
N1 C2 H2 118.2 . .
C3 C2 H2 118.2 . .
N13 C14 C15 123.9(4) . .
N13 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C27 C28 C27 119.0(6) . 2_655
C27 C28 H28 120.5 . .
C27 C28 H28 120.5 2_655 .
C26 C25 C26 116.6(6) . 2_655
C26 C25 C24 121.7(3) . .
C26 C25 C24 121.7(3) 2_655 .
C25 C26 C27 121.8(5) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C23 C24 C23 116.6(6) . 2_655
C23 C24 C25 121.7(3) . .
C23 C24 C25 121.7(3) 2_655 .
C28 C27 C26 120.4(5) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C14 N13 C14 115.7(5) 2_655 .
C14 N13 Co1 122.1(2) 2_655 .
C14 N13 Co1 122.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N21 C22 1.344(5) 2_655
N21 C22 1.344(5) .
N21 Co1 2.117(5) .
Co1 N13 2.146(5) .
Co1 N1 2.177(3) 2_655
Co1 N1 2.177(3) .
Co1 Cl1 2.4784(12) 2_655
Co1 Cl1 2.4785(12) .
C22 C23 1.380(6) .
C22 H22 0.9500 .
N1 C6 1.341(5) .
N1 C2 1.342(5) .
C17 C18 1.393(5) 2_655
C17 C18 1.393(5) .
C17 C16 1.479(8) .
C15 C14 1.371(5) .
C15 C16 1.399(5) .
C15 H15 0.9500 .
C6 C5 1.373(6) .
C6 H6 0.9500 .
C19 C18 1.376(6) .
C19 C20 1.388(5) .
C19 H19 0.9500 .
C4 C3 1.399(6) .
C4 C5 1.405(5) .
C4 C7 1.489(6) .
C3 C2 1.385(6) .
C3 H3 0.9500 .
C8 C9 1.389(6) .
C8 C7 1.393(6) .
C8 H8 0.9500 .
C37 C38 1.513(6) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C32 C31 1.373(7) .
C32 C33 1.407(7) .
C32 H32 0.9500 .
C9 C10 1.394(7) .
C9 H9 0.9500 .
C10 C11 1.387(7) .
C10 H10 0.9500 .
C44 C43 1.377(6) .
C44 C38 1.404(6) .
C44 H44 0.9500 .
C12 C11 1.387(6) .
C12 C7 1.397(6) .
C12 H12 0.9500 .
C11 H11 0.9500 .
C30 C31 1.387(7) .
C30 C36 1.395(7) .
C30 C29 1.508(7) .
C20 C19 1.388(5) 2_655
C20 H20 0.9500 .
C35 C33 1.375(7) .
C35 C36 1.405(7) .
C35 H35 0.9500 .
C40 C39 1.388(6) .
C40 C41 1.399(6) .
C40 H40 0.9500 .
C36 H36 0.9500 .
C42 C41 1.509(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C33 C34 1.491(7) .
C39 C38 1.375(6) .
C39 H39 0.9500 .
C31 H31 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C43 C41 1.394(6) .
C43 H43 0.9500 .
C16 C15 1.399(5) 2_655
C18 H18 0.9500 .
C23 C24 1.385(5) .
C23 H23 0.9500 .
C5 H5 0.9500 .
C2 H2 0.9500 .
C14 N13 1.346(4) .
C14 H14 0.9500 .
C28 C27 1.374(5) .
C28 C27 1.374(5) 2_655
C28 H28 0.9500 .
C25 C26 1.389(5) .
C25 C26 1.389(5) 2_655
C25 C24 1.496(8) .
C26 C27 1.392(6) .
C26 H26 0.9500 .
C24 C23 1.385(5) 2_655
C27 H27 0.9500 .
N13 C14 1.346(4) 2_655
