#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:38:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180190 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/86/7108685.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_7108685
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 N4 Ni, 4(C8 H4)'
_chemical_formula_sum            'C76 H52 Cl2 N4 Ni'
_chemical_formula_weight         1150.83
_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                 95.5260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6749(5)
_cell_length_b                   23.1727(12)
_cell_length_c                   28.2174(15)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.26
_cell_volume                     6296.8(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Duo 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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.439
_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            green
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0616
_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)+(0.1058P)²+14.7300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1909
_reflns_number_gt                6285
_reflns_number_total             7832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37261d.txt
_cod_data_source_block           g:1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108685
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.21614(6) 0.23471(2) 0.30364(2) 0.02725(16) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.234466(18) 0.2500 0.02240(14) Uani 1 2 d S . .
C1 C -0.386(3) 0.2552(16) 0.4219(8) 0.034(2) Uani 0.399(6) 1 d PD A 2
C2 C -0.4678(9) 0.2114(4) 0.4367(3) 0.046(2) Uani 0.399(6) 1 d PD A 2
H2 H -0.4684 0.1758 0.4199 0.055 Uiso 0.399(6) 1 calc PR A 2
C3 C -0.5498(9) 0.2155(4) 0.4745(3) 0.052(3) Uani 0.399(6) 1 d PD A 2
H3 H -0.6040 0.1834 0.4826 0.062 Uiso 0.399(6) 1 calc PR A 2
C4 C -0.5523(12) 0.2656(5) 0.4998(4) 0.044(2) Uani 0.399(6) 1 d PD A 2
H4 H -0.6073 0.2688 0.5258 0.053 Uiso 0.399(6) 1 calc PR A 2
C5 C -0.4753(17) 0.3104(6) 0.4872(5) 0.051(4) Uani 0.399(6) 1 d PD A 2
H5 H -0.4804 0.3459 0.5037 0.061 Uiso 0.399(6) 1 calc PR A 2
C6 C -0.3886(12) 0.3065(4) 0.4508(4) 0.046(2) Uani 0.399(6) 1 d PD A 2
H6 H -0.3304 0.3382 0.4449 0.055 Uiso 0.399(6) 1 calc PR A 2
C7 C -0.3895(18) 0.2655(9) 0.4194(5) 0.034(2) Uani 0.601(6) 1 d PD A 1
C8 C -0.3440(6) 0.2814(4) 0.4640(2) 0.0499(18) Uani 0.601(6) 1 d PD A 1
H8 H -0.2471 0.2851 0.4727 0.060 Uiso 0.601(6) 1 calc PR A 1
C9 C -0.4380(10) 0.2925(5) 0.4975(3) 0.061(3) Uani 0.601(6) 1 d PD A 1
H9 H -0.4057 0.3037 0.5290 0.074 Uiso 0.601(6) 1 calc PR A 1
C10 C -0.5805(8) 0.2869(4) 0.4839(3) 0.054(2) Uani 0.601(6) 1 d PD A 1
H10 H -0.6455 0.2939 0.5064 0.064 Uiso 0.601(6) 1 calc PR A 1
C11 C -0.6267(5) 0.2711(2) 0.43778(19) 0.0413(13) Uani 0.601(6) 1 d PD A 1
H11 H -0.7235 0.2679 0.4287 0.050 Uiso 0.601(6) 1 calc PR A 1
C12 C -0.5329(5) 0.2600(2) 0.40455(17) 0.0324(11) Uani 0.601(6) 1 d PD A 1
H12 H -0.5641 0.2490 0.3729 0.039 Uiso 0.601(6) 1 calc PR A 1
C21 C -0.2388(3) 0.21045(12) 0.30908(10) 0.0332(6) Uani 1 1 d . . .
H21 H -0.2657 0.1856 0.2830 0.040 Uiso 1 1 calc R . .
N22 N -0.1152(2) 0.23673(9) 0.31035(8) 0.0261(4) Uani 1 1 d . . .
C23 C -0.0771(3) 0.26963(11) 0.34867(9) 0.0282(5) Uani 1 1 d . . .
H23 H 0.0113 0.2878 0.3509 0.034 Uiso 1 1 calc R . .
C24 C -0.1612(3) 0.27809(12) 0.38492(9) 0.0304(5) Uani 1 1 d . A .
H24 H -0.1296 0.3015 0.4114 0.036 Uiso 1 1 calc R . .
N25 N 0.0000 0.32433(12) 0.2500 0.0221(5) Uani 1 2 d S . .
C26 C -0.1206(2) 0.41390(10) 0.25528(8) 0.0231(5) Uani 1 1 d . . .
H26 H -0.2052 0.4333 0.2594 0.028 Uiso 1 1 calc R . .
C27 C 0.0000 0.44575(14) 0.2500 0.0192(6) Uani 1 2 d S . .
C28 C 0.0000 0.50956(14) 0.2500 0.0206(6) Uani 1 2 d S . .
C29 C -0.0994(2) 0.54042(10) 0.27250(8) 0.0229(5) Uani 1 1 d . . .
H29 H -0.1680 0.5201 0.2878 0.028 Uiso 1 1 calc R . .
C30 C -0.0992(3) 0.60042(11) 0.27286(9) 0.0256(5) Uani 1 1 d . . .
H30 H -0.1664 0.6209 0.2886 0.031 Uiso 1 1 calc R . .
C31 C 0.0000 0.63023(14) 0.2500 0.0258(7) Uani 1 2 d S . .
H31 H 0.0000 0.6712 0.2500 0.031 Uiso 1 2 calc SR . .
N32 N 0.0000 0.14404(12) 0.2500 0.0239(6) Uani 1 2 d S . .
C33 C 0.0272(3) 0.11390(11) 0.29034(8) 0.0246(5) Uani 1 1 d . . .
H33 H 0.0470 0.1345 0.3193 0.030 Uiso 1 1 calc R . .
C34 C 0.0280(2) 0.05417(10) 0.29194(8) 0.0234(5) Uani 1 1 d . . .
H34 H 0.0475 0.0348 0.3215 0.028 Uiso 1 1 calc R . .
C22 C -0.1168(2) 0.35455(10) 0.25450(9) 0.0237(5) Uani 1 1 d . . .
H22 H -0.2005 0.3339 0.2573 0.028 Uiso 1 1 calc R . .
C35 C 0.0000 0.02240(14) 0.2500 0.0197(6) Uani 1 2 d S . .
C36 C 0.0000 -0.04161(14) 0.2500 0.0228(6) Uani 1 2 d S . .
C37 C 0.0092(3) -0.07279(11) 0.20799(10) 0.0303(5) Uani 1 1 d . . .
H37 H 0.0149 -0.0526 0.1789 0.036 Uiso 1 1 calc R . .
C38 C 0.0099(3) -0.13297(12) 0.20808(13) 0.0404(7) Uani 1 1 d . . .
H38 H 0.0173 -0.1535 0.1793 0.048 Uiso 1 1 calc R . .
C39 C 0.0000 -0.16279(17) 0.2500 0.0431(11) Uani 1 2 d S . .
H39 H 0.0000 -0.2038 0.2500 0.052 Uiso 1 2 calc SR . .
C40 C 0.2952(4) 0.0648(2) 0.13345(16) 0.0620(10) Uani 1 1 d U . .
C41 C 0.3065(3) 0.00754(19) 0.11027(12) 0.0519(9) Uani 1 1 d DU . .
C42 C 0.2946(4) -0.0428(2) 0.1324(2) 0.0790(14) Uani 1 1 d DU . .
H42 H 0.2796 -0.0397 0.1650 0.095 Uiso 1 1 calc R . .
C43 C 0.3003(6) -0.0965(2) 0.1162(3) 0.0943(19) Uani 1 1 d DU . .
H43 H 0.2913 -0.1300 0.1351 0.113 Uiso 1 1 calc R . .
C44 C 0.3217(7) -0.0976(4) 0.0672(3) 0.167(5) Uani 1 1 d DU . .
H44 H 0.3250 -0.1344 0.0526 0.200 Uiso 1 1 calc R . .
C45 C 0.3384(6) -0.0495(4) 0.0384(2) 0.127(4) Uani 1 1 d D . .
H45 H 0.3542 -0.0527 0.0058 0.152 Uiso 1 1 calc R . .
C46 C 0.3298(3) 0.0046(3) 0.06162(13) 0.089(2) Uani 1 1 d D . .
C47 C 0.3463(6) 0.0570(5) 0.0344(2) 0.137(3) Uani 1 1 d . . .
C48 C 0.1941(4) 0.4386(2) 0.10677(15) 0.0662(11) Uani 1 1 d U . .
C49 C 0.2547(3) 0.4953(2) 0.09764(12) 0.0579(10) Uani 1 1 d DU . .
C25 C 0.1908(4) 0.5451(2) 0.10964(11) 0.0578(10) Uani 1 1 d DU . .
H25A H 0.1048 0.5424 0.1231 0.069 Uiso 1 1 calc R . .
C51 C 0.2453(5) 0.5991(3) 0.10310(14) 0.0739(13) Uani 1 1 d DU . .
H51 H 0.1980 0.6330 0.1115 0.089 Uiso 1 1 calc R . .
C52 C 0.3724(5) 0.6022(3) 0.08372(15) 0.0904(16) Uani 1 1 d DU . .
H52 H 0.4144 0.6387 0.0798 0.109 Uiso 1 1 calc R . .
C53 C 0.4372(5) 0.5533(3) 0.07029(13) 0.0953(17) Uani 1 1 d DU . .
H53 H 0.5214 0.5568 0.0558 0.114 Uiso 1 1 calc R . .
C54 C 0.3835(4) 0.4987(3) 0.07728(12) 0.0789(14) Uani 1 1 d DU . .
C55 C 0.4552(4) 0.4457(4) 0.06247(19) 0.110(2) Uani 1 1 d U . .
C19 C -0.3292(3) 0.21758(13) 0.34363(10) 0.0343(6) Uani 1 1 d . A .
H19 H -0.4167 0.1986 0.3406 0.041 Uiso 1 1 calc R . .
C32 C -0.2923(3) 0.25254(12) 0.38299(9) 0.0296(5) Uani 1 1 d 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
N25 Ni2 N32 180.0 . .
N25 Ni2 N22 88.58(6) . .
N32 Ni2 N22 91.42(6) . .
N25 Ni2 N22 88.58(6) . 2
N32 Ni2 N22 91.42(6) . 2
N22 Ni2 N22 177.16(11) . 2
N25 Ni2 Cl1 89.868(16) . 2
N32 Ni2 Cl1 90.132(16) . 2
N22 Ni2 Cl1 90.73(6) . 2
N22 Ni2 Cl1 89.26(6) 2 2
N25 Ni2 Cl1 89.866(16) . .
N32 Ni2 Cl1 90.134(16) . .
N22 Ni2 Cl1 89.26(6) . .
N22 Ni2 Cl1 90.73(6) 2 .
Cl1 Ni2 Cl1 179.73(3) 2 .
C2 C1 C6 113.1(10) . .
C2 C1 C32 127(3) . .
C6 C1 C32 120(3) . .
C1 C2 C3 124.7(13) . .
C1 C2 H2 117.7 . .
C3 C2 H2 117.7 . .
C4 C3 C2 119.9(9) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 118.7(10) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 122.3(11) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C1 121.1(13) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
C8 C7 C12 121.6(7) . .
C8 C7 C32 122.0(14) . .
C12 C7 C32 116.4(14) . .
C7 C8 C9 120.6(8) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C10 118.9(8) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 120.2(7) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.7(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C7 117.9(7) . .
C11 C12 H12 121.0 . .
C7 C12 H12 121.0 . .
N22 C21 C19 123.5(2) . .
N22 C21 H21 118.3 . .
C19 C21 H21 118.3 . .
C21 N22 C23 117.0(2) . .
C21 N22 Ni2 120.22(17) . .
C23 N22 Ni2 122.32(17) . .
N22 C23 C24 122.7(2) . .
N22 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C23 C24 C32 120.6(2) . .
C23 C24 H24 119.7 . .
C32 C24 H24 119.7 . .
C22 N25 C22 117.3(3) 2 .
C22 N25 Ni2 121.36(14) 2 .
C22 N25 Ni2 121.36(14) . .
C22 C26 C27 120.0(2) . .
C22 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C26 116.4(3) . 2
C26 C27 C28 121.79(15) . .
C26 C27 C28 121.79(15) 2 .
C29 C28 C29 118.5(3) 2 .
C29 C28 C27 120.75(15) 2 .
C29 C28 C27 120.75(15) . .
C30 C29 C28 120.9(2) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.6(2) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C30 C31 C30 120.4(3) . 2
C30 C31 H31 119.8 . .
C30 C31 H31 119.8 2 .
C33 N32 C33 117.2(3) . 2
C33 N32 Ni2 121.42(15) . .
C33 N32 Ni2 121.42(15) 2 .
N32 C33 C34 123.3(2) . .
N32 C33 H33 118.4 . .
C34 C33 H33 118.4 . .
C33 C34 C35 119.9(2) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
N25 C22 C26 123.1(2) . .
N25 C22 H22 118.5 . .
C26 C22 H22 118.5 . .
C34 C35 C34 116.4(3) . 2
C34 C35 C36 121.79(15) . .
C34 C35 C36 121.78(15) 2 .
C37 C36 C37 117.8(3) 2 .
C37 C36 C35 121.11(16) 2 .
C37 C36 C35 121.11(16) . .
C38 C37 C36 121.1(3) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C39 C38 C37 120.1(3) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C38 120.0(4) 2 .
C38 C39 H39 120.0 2 .
C38 C39 H39 120.0 . .
C42 C41 C46 116.2(5) . .
C42 C41 C40 124.2(4) . .
C46 C41 C40 119.6(5) . .
C43 C42 C41 130.7(6) . .
C43 C42 H42 114.7 . .
C41 C42 H42 114.7 . .
C42 C43 C44 111.4(6) . .
C42 C43 H43 124.3 . .
C44 C43 H43 124.3 . .
C45 C44 C43 126.1(7) . .
C45 C44 H44 117.0 . .
C43 C44 H44 117.0 . .
C44 C45 C46 114.9(6) . .
C44 C45 H45 122.5 . .
C46 C45 H45 122.5 . .
C41 C46 C45 120.8(6) . .
C41 C46 C47 120.6(6) . .
C45 C46 C47 118.7(5) . .
C25 C49 C54 119.2(4) . .
C25 C49 C48 120.9(3) . .
C54 C49 C48 119.9(4) . .
C49 C25 C51 123.1(4) . .
C49 C25 H25A 118.5 . .
C51 C25 H25A 118.5 . .
C25 C51 C52 117.6(5) . .
C25 C51 H51 121.2 . .
C52 C51 H51 121.2 . .
C53 C52 C51 120.8(5) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 121.9(4) . .
C52 C53 H53 119.1 . .
C54 C53 H53 119.1 . .
C53 C54 C49 117.5(5) . .
C53 C54 C55 121.4(4) . .
C49 C54 C55 121.1(5) . .
C21 C19 C32 120.1(2) . .
C21 C19 H19 120.0 . .
C32 C19 H19 120.0 . .
C19 C32 C24 116.1(2) . .
C19 C32 C7 122.4(10) . .
C24 C32 C7 121.3(10) . .
C19 C32 C1 119.0(16) . .
C24 C32 C1 124.6(16) . .
C7 C32 C1 9.7(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Ni2 2.4606(6) .
Ni2 N25 2.082(3) .
Ni2 N32 2.095(3) .
Ni2 N22 2.124(2) .
Ni2 N22 2.124(2) 2
Ni2 Cl1 2.4606(6) 2
C1 C2 1.38(4) .
C1 C6 1.44(4) .
C1 C32 1.489(13) .
C2 C3 1.391(10) .
C2 H2 0.9500 .
C3 C4 1.365(15) .
C3 H3 0.9500 .
C4 C5 1.35(2) .
C4 H4 0.9500 .
C5 C6 1.388(17) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.34(2) .
C7 C12 1.42(2) .
C7 C32 1.488(9) .
C8 C9 1.398(12) .
C8 H8 0.9500 .
C9 C10 1.401(13) .
C9 H9 0.9500 .
C10 C11 1.383(9) .
C10 H10 0.9500 .
C11 C12 1.390(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C21 N22 1.340(3) .
C21 C19 1.381(4) .
C21 H21 0.9500 .
N22 C23 1.345(3) .
C23 C24 1.381(4) .
C23 H23 0.9500 .
C24 C32 1.396(4) .
C24 H24 0.9500 .
N25 C22 1.346(3) 2
N25 C22 1.346(3) .
C26 C22 1.376(3) .
C26 C27 1.401(3) .
C26 H26 0.9500 .
C27 C26 1.401(3) 2
C27 C28 1.479(4) .
C28 C29 1.399(3) 2
C28 C29 1.399(3) .
C29 C30 1.390(3) .
C29 H29 0.9500 .
C30 C31 1.390(3) .
C30 H30 0.9500 .
C31 C30 1.390(3) 2
C31 H31 0.9500 .
N32 C33 1.340(3) .
N32 C33 1.340(3) 2
C33 C34 1.385(3) .
C33 H33 0.9500 .
C34 C35 1.398(3) .
C34 H34 0.9500 .
C22 H22 0.9500 .
C35 C34 1.398(3) 2
C35 C36 1.483(5) .
C36 C37 1.398(3) 2
C36 C37 1.398(3) .
C37 C38 1.395(4) .
C37 H37 0.9500 .
C38 C39 1.381(4) .
C38 H38 0.9500 .
C39 C38 1.381(4) 2
C39 H39 0.9500 .
C40 C41 1.489(6) .
C41 C42 1.332(6) .
C41 C46 1.414(5) .
C42 C43 1.329(6) .
C42 H42 0.9500 .
C43 C44 1.418(9) .
C43 H43 0.9500 .
C44 C45 1.398(10) .
C44 H44 0.9500 .
C45 C46 1.420(9) .
C45 H45 0.9500 .
C46 C47 1.452(10) .
C48 C49 1.472(7) .
C49 C25 1.367(6) .
C49 C54 1.424(5) .
C25 C51 1.376(6) .
C25 H25A 0.9500 .
C51 C52 1.395(6) .
C51 H51 0.9500 .
C52 C53 1.366(8) .
C52 H52 0.9500 .
C53 C54 1.389(8) .
C53 H53 0.9500 .
C54 C55 1.491(8) .
C19 C32 1.393(4) .
C19 H19 0.9500 .
