#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:54:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180239 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/25/7112551.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_7112551
loop_
_publ_author_name
'Chmielewski, Piotr J.'
'Maciołek, Justyna'
_publ_section_title
;
 Diastereoselective methylation of bis(N-confused porphyrinatonickel(II)):
 access to configurationally stable chiral bis(porphyrinoid) and
 non-symmetric dimers.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              428
_journal_page_last               430
_journal_paper_doi               10.1039/c1cc14536c
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration S
_chemical_formula_moiety         'C98 H74 N8 Ni2'
_chemical_formula_sum            'C98 H74 N8 Ni2'
_chemical_formula_weight         1481.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   14.485(1)
_cell_length_b                   14.485(1)
_cell_length_c                   35.711(7)
_cell_measurement_reflns_used    16418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.5679
_cell_measurement_theta_min      4.7589
_cell_volume                     7492.7(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur with Onyx CCD'
_diffrn_measurement_method       'ω and π scans'
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0718
_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       39
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            64868
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 3476 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.016(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5762
_reflns_number_total             8141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14536c.txt
_cod_data_source_block           chni22
_cod_original_cell_volume        7492.7(17)
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               7112551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
Ni1 Ni 0.57135(2) 0.69898(2) 0.113050(9) 0.02951(10) Uani 1 1 d .
C21 C 0.68075(18) 0.73490(18) 0.08198(7) 0.0264(6) Uani 1 1 d .
N22 N 0.58967(14) 0.57108(14) 0.09728(6) 0.0289(5) Uani 1 1 d .
N24 N 0.56020(15) 0.82765(14) 0.12898(5) 0.0296(5) Uani 1 1 d .
N23 N 0.47371(16) 0.66019(15) 0.14786(6) 0.0375(6) Uani 1 1 d .
C1 C 0.69076(18) 0.82972(17) 0.06780(6) 0.0261(6) Uani 1 1 d .
N2 N 0.72134(14) 0.83349(15) 0.03167(5) 0.0275(5) Uani 1 1 d .
C3 C 0.72639(17) 0.74601(18) 0.01986(7) 0.0250(6) Uani 1 1 d .
C4 C 0.70298(18) 0.68155(17) 0.04783(7) 0.0275(6) Uani 1 1 d .
C5 C 0.70068(19) 0.58611(18) 0.04528(7) 0.0310(6) Uani 1 1 d .
C6 C 0.6541(2) 0.53525(19) 0.07240(7) 0.0307(6) Uani 1 1 d .
C7 C 0.65900(19) 0.43720(19) 0.07537(7) 0.0335(6) Uani 1 1 d .
H7A H 0.6977 0.3984 0.0618 0.040 Uiso 1 1 calc R
C8 C 0.5974(2) 0.41150(19) 0.10139(7) 0.0353(7) Uani 1 1 d .
H8A H 0.5861 0.3516 0.1096 0.042 Uiso 1 1 calc R
C9 C 0.55188(19) 0.49426(19) 0.11422(8) 0.0347(7) Uani 1 1 d .
C10 C 0.4794(2) 0.4937(2) 0.13924(9) 0.0449(8) Uani 1 1 d .
C11 C 0.4400(2) 0.5728(2) 0.15320(9) 0.0476(7) Uani 1 1 d .
C12 C 0.3617(2) 0.5752(2) 0.17816(11) 0.0666(11) Uani 1 1 d .
H12A H 0.3258 0.5252 0.1855 0.080 Uiso 1 1 calc R
C13 C 0.3504(2) 0.6638(2) 0.18874(11) 0.0647(11) Uani 1 1 d .
H13A H 0.3058 0.6867 0.2050 0.078 Uiso 1 1 calc R
C14 C 0.4209(2) 0.71591(19) 0.16995(8) 0.0443(7) Uani 1 1 d .
C15 C 0.4370(2) 0.8096(2) 0.17560(8) 0.0463(8) Uani 1 1 d .
C16 C 0.5036(2) 0.8595(2) 0.15730(8) 0.0378(7) Uani 1 1 d .
C17 C 0.5232(2) 0.9548(2) 0.16483(8) 0.0428(8) Uani 1 1 d .
H17A H 0.4954 0.9908 0.1832 0.051 Uiso 1 1 calc R
C18 C 0.5876(2) 0.98250(18) 0.14103(8) 0.0378(7) Uani 1 1 d .
H18A H 0.6128 1.0414 0.1395 0.045 Uiso 1 1 calc R
C19 C 0.61136(18) 0.90465(18) 0.11799(7) 0.0300(6) Uani 1 1 d .
C20 C 0.66908(17) 0.90989(17) 0.08669(7) 0.0272(6) Uani 1 1 d .
C31 C 0.75295(18) 0.71596(18) 0.11348(7) 0.0312(6) Uani 1 1 d .
H31A H 0.8138 0.7293 0.1043 0.047 Uiso 1 1 calc R
H31B H 0.7497 0.6523 0.1209 0.047 Uiso 1 1 calc R
H31C H 0.7398 0.7546 0.1347 0.047 Uiso 1 1 calc R
C51 C 0.7470(2) 0.53517(19) 0.01395(7) 0.0395(7) Uani 1 1 d .
C52 C 0.8424(3) 0.5364(2) 0.01047(9) 0.0498(9) Uani 1 1 d .
H52A H 0.8777 0.5711 0.0270 0.060 Uiso 1 1 calc R
C53 C 0.8855(3) 0.4858(3) -0.01768(10) 0.0656(12) Uani 1 1 d .
H53A H 0.9495 0.4872 -0.0197 0.079 Uiso 1 1 calc R
C54 C 0.8350(4) 0.4335(3) -0.04270(10) 0.0744(14) Uani 1 1 d .
C55 C 0.7400(4) 0.4352(2) -0.03964(9) 0.0711(13) Uani 1 1 d .
H55A H 0.7046 0.4027 -0.0569 0.085 Uiso 1 1 calc R
C56 C 0.6963(3) 0.4842(2) -0.01145(8) 0.0527(9) Uani 1 1 d .
H56A H 0.6323 0.4828 -0.0096 0.063 Uiso 1 1 calc R
C57 C 0.8834(5) 0.3778(3) -0.07275(10) 0.122(2) Uani 1 1 d .
H57A H 0.9345 0.4125 -0.0824 0.184 Uiso 1 1 calc R
H57B H 0.8408 0.3646 -0.0926 0.184 Uiso 1 1 calc R
H57C H 0.9055 0.3210 -0.0622 0.184 Uiso 1 1 calc R
C101 C 0.4431(3) 0.4013(2) 0.15239(12) 0.0652(11) Uani 1 1 d .
C102 C 0.4663(4) 0.3668(3) 0.18713(13) 0.0912(17) Uani 1 1 d .
H10A H 0.5041 0.4012 0.2029 0.109 Uiso 1 1 calc R
C103 C 0.4341(4) 0.2815(3) 0.19890(16) 0.113(2) Uani 1 1 d .
H10B H 0.4526 0.2584 0.2220 0.136 Uiso 1 1 calc R
C104 C 0.3770(5) 0.2319(3) 0.1776(2) 0.116(2) Uani 1 1 d .
C105 C 0.3531(4) 0.2644(4) 0.1420(3) 0.132(2) Uani 1 1 d .
H10C H 0.3146 0.2295 0.1268 0.158 Uiso 1 1 calc R
C106 C 0.3883(3) 0.3517(3) 0.12908(17) 0.1001(17) Uani 1 1 d .
H10D H 0.3737 0.3736 0.1053 0.120 Uiso 1 1 calc R
C107 C 0.3389(4) 0.1377(3) 0.1907(2) 0.176(3) Uani 1 1 d .
H10E H 0.3861 0.1049 0.2041 0.264 Uiso 1 1 calc R
H10F H 0.3200 0.1022 0.1694 0.264 Uiso 1 1 calc R
H10G H 0.2868 0.1475 0.2069 0.264 Uiso 1 1 calc R
C151 C 0.3745(3) 0.8580(2) 0.20240(12) 0.0640(11) Uani 1 1 d .
C152 C 0.3896(4) 0.8529(3) 0.23969(13) 0.112(2) Uani 1 1 d .
H15A H 0.4408 0.8215 0.2489 0.134 Uiso 1 1 calc R
C153 C 0.3245(6) 0.8971(4) 0.26570(18) 0.131(3) Uani 1 1 d .
H15B H 0.3336 0.8948 0.2915 0.158 Uiso 1 1 calc R
C154 C 0.2494(5) 0.9422(4) 0.2505(2) 0.119(3) Uani 1 1 d .
C155 C 0.2344(4) 0.9453(3) 0.2131(2) 0.114(2) Uani 1 1 d .
H15C H 0.1826 0.9752 0.2037 0.137 Uiso 1 1 calc R
C156 C 0.2962(3) 0.9041(3) 0.18894(14) 0.0843(14) Uani 1 1 d .
H15D H 0.2857 0.9068 0.1633 0.101 Uiso 1 1 calc R
C157 C 0.1790(5) 0.9852(4) 0.2777(2) 0.217(5) Uani 1 1 d .
H15E H 0.1714 1.0495 0.2719 0.325 Uiso 1 1 calc R
H15F H 0.2009 0.9788 0.3029 0.325 Uiso 1 1 calc R
H15G H 0.1208 0.9542 0.2751 0.325 Uiso 1 1 calc R
C201 C 0.7042(2) 0.99890(17) 0.07232(7) 0.0295(6) Uani 1 1 d .
C202 C 0.6464(2) 1.0727(2) 0.06310(7) 0.0379(7) Uani 1 1 d .
H20A H 0.5833 1.0684 0.0674 0.045 Uiso 1 1 calc R
C203 C 0.6832(2) 1.1521(2) 0.04760(8) 0.0452(8) Uani 1 1 d .
H20B H 0.6437 1.2006 0.0417 0.054 Uiso 1 1 calc R
C204 C 0.7768(2) 1.1619(2) 0.04060(8) 0.0422(8) Uani 1 1 d .
C205 C 0.8339(2) 1.0884(2) 0.04992(7) 0.0395(7) Uani 1 1 d .
H20C H 0.8972 1.0932 0.0460 0.047 Uiso 1 1 calc R
C206 C 0.7981(2) 1.00855(19) 0.06493(7) 0.0337(6) Uani 1 1 d .
H20D H 0.8376 0.9597 0.0703 0.040 Uiso 1 1 calc R
C207 C 0.8170(3) 1.2490(2) 0.02427(9) 0.0589(10) Uani 1 1 d .
H20E H 0.7683 1.2860 0.0139 0.088 Uiso 1 1 calc R
H20F H 0.8603 1.2334 0.0049 0.088 Uiso 1 1 calc R
H20G H 0.8479 1.2832 0.0436 0.088 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 0.0033 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'
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_3
N22 Ni1 N24 176.94(9) .
N22 Ni1 N23 90.51(9) .
N24 Ni1 N23 91.66(9) .
N22 Ni1 C21 88.81(9) .
N24 Ni1 C21 88.80(10) .
N23 Ni1 C21 173.73(10) .
C1 C21 C4 100.51(19) .
C1 C21 C31 110.3(2) .
C4 C21 C31 110.9(2) .
C1 C21 Ni1 120.74(18) .
C4 C21 Ni1 119.55(18) .
C31 C21 Ni1 94.89(15) .
C9 N22 C6 104.2(2) .
C9 N22 Ni1 125.74(18) .
C6 N22 Ni1 129.03(17) .
C16 N24 C19 104.7(2) .
C16 N24 Ni1 125.50(18) .
C19 N24 Ni1 129.50(18) .
C14 N23 C11 105.4(2) .
C14 N23 Ni1 126.92(19) .
C11 N23 Ni1 127.50(19) .
N2 C1 C20 120.2(2) .
N2 C1 C21 113.2(2) .
C20 C1 C21 126.5(2) .
C3 N2 C1 106.1(2) .
N2 C3 C4 113.0(2) .
N2 C3 C3 119.8(2) 7
C4 C3 C3 126.9(2) 7
C5 C4 C3 128.4(2) .
C5 C4 C21 124.7(2) .
C3 C4 C21 106.9(2) .
C4 C5 C6 119.6(2) .
C4 C5 C51 122.0(2) .
C6 C5 C51 118.4(2) .
N22 C6 C5 125.0(2) .
N22 C6 C7 111.0(2) .
C5 C6 C7 123.7(3) .
C8 C7 C6 107.2(3) .
C8 C7 H7A 126.4 .
C6 C7 H7A 126.4 .
C7 C8 C9 107.1(2) .
C7 C8 H8A 126.5 .
C9 C8 H8A 126.5 .
C10 C9 N22 126.2(3) .
C10 C9 C8 123.3(3) .
N22 C9 C8 110.5(2) .
C11 C10 C9 123.1(3) .
C11 C10 C101 118.8(3) .
C9 C10 C101 118.1(3) .
N23 C11 C10 124.9(3) .
N23 C11 C12 110.1(3) .
C10 C11 C12 124.8(3) .
C13 C12 C11 106.9(3) .
C13 C12 H12A 126.5 .
C11 C12 H12A 126.5 .
C12 C13 C14 106.5(3) .
C12 C13 H13A 126.8 .
C14 C13 H13A 126.8 .
N23 C14 C15 124.5(3) .
N23 C14 C13 111.0(3) .
C15 C14 C13 124.3(3) .
C16 C15 C14 124.2(3) .
C16 C15 C151 119.0(3) .
C14 C15 C151 116.7(3) .
C15 C16 N24 126.2(3) .
C15 C16 C17 123.8(3) .
N24 C16 C17 110.0(2) .
C18 C17 C16 108.1(3) .
C18 C17 H17A 125.9 .
C16 C17 H17A 125.9 .
C17 C18 C19 107.3(2) .
C17 C18 H18A 126.3 .
C19 C18 H18A 126.3 .
N24 C19 C20 125.9(2) .
N24 C19 C18 109.8(2) .
C20 C19 C18 123.9(2) .
C1 C20 C19 118.8(2) .
C1 C20 C201 119.1(2) .
C19 C20 C201 122.1(2) .
C21 C31 H31A 109.5 .
C21 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C21 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C56 C51 C52 118.5(3) .
C56 C51 C5 121.1(3) .
C52 C51 C5 120.4(3) .
C51 C52 C53 120.3(4) .
C51 C52 H52A 119.8 .
C53 C52 H52A 119.8 .
C54 C53 C52 121.2(4) .
C54 C53 H53A 119.4 .
C52 C53 H53A 119.4 .
C55 C54 C53 117.9(3) .
C55 C54 C57 121.8(5) .
C53 C54 C57 120.3(5) .
C54 C55 C56 121.5(4) .
C54 C55 H55A 119.3 .
C56 C55 H55A 119.3 .
C51 C56 C55 120.6(4) .
C51 C56 H56A 119.7 .
C55 C56 H56A 119.7 .
C54 C57 H57A 109.5 .
C54 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C54 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C106 C101 C102 120.2(4) .
C106 C101 C10 118.8(4) .
C102 C101 C10 121.0(4) .
C101 C102 C103 120.9(5) .
C101 C102 H10A 119.5 .
C103 C102 H10A 119.5 .
C104 C103 C102 121.0(6) .
C104 C103 H10B 119.5 .
C102 C103 H10B 119.5 .
C103 C104 C105 119.4(5) .
C103 C104 C107 121.6(7) .
C105 C104 C107 119.0(7) .
C104 C105 C106 120.0(6) .
C104 C105 H10C 120.0 .
C106 C105 H10C 120.0 .
C101 C106 C105 118.3(6) .
C101 C106 H10D 120.8 .
C105 C106 H10D 120.8 .
C104 C107 H10E 109.5 .
C104 C107 H10F 109.5 .
H10E C107 H10F 109.5 .
C104 C107 H10G 109.5 .
H10E C107 H10G 109.5 .
H10F C107 H10G 109.5 .
C152 C151 C156 119.7(4) .
C152 C151 C15 120.5(4) .
C156 C151 C15 119.6(4) .
C151 C152 C153 119.6(6) .
C151 C152 H15A 120.2 .
C153 C152 H15A 120.2 .
C154 C153 C152 117.6(6) .
C154 C153 H15B 121.2 .
C152 C153 H15B 121.2 .
C155 C154 C153 122.0(6) .
C155 C154 C157 120.1(8) .
C153 C154 C157 117.8(7) .
C154 C155 C156 119.9(6) .
C154 C155 H15C 120.1 .
C156 C155 H15C 120.1 .
C155 C156 C151 121.1(5) .
C155 C156 H15D 119.4 .
C151 C156 H15D 119.4 .
C154 C157 H15E 109.5 .
C154 C157 H15F 109.5 .
H15E C157 H15F 109.5 .
C154 C157 H15G 109.5 .
H15E C157 H15G 109.5 .
H15F C157 H15G 109.5 .
C206 C201 C202 117.6(3) .
C206 C201 C20 119.3(2) .
C202 C201 C20 122.9(3) .
C203 C202 C201 120.0(3) .
C203 C202 H20A 120.0 .
C201 C202 H20A 120.0 .
C202 C203 C204 122.3(3) .
C202 C203 H20B 118.9 .
C204 C203 H20B 118.9 .
C203 C204 C205 117.5(3) .
C203 C204 C207 122.3(3) .
C205 C204 C207 120.3(3) .
C206 C205 C204 120.8(3) .
C206 C205 H20C 119.6 .
C204 C205 H20C 119.6 .
C205 C206 C201 121.8(3) .
C205 C206 H20D 119.1 .
C201 C206 H20D 119.1 .
C204 C207 H20E 109.5 .
C204 C207 H20F 109.5 .
H20E C207 H20F 109.5 .
C204 C207 H20G 109.5 .
H20E C207 H20G 109.5 .
H20F C207 H20G 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N22 1.955(2) .
Ni1 N24 1.955(2) .
Ni1 N23 1.965(2) .
Ni1 C21 2.003(3) .
C21 C1 1.471(4) .
C21 C4 1.479(3) .
C21 C31 1.560(3) .
N22 C9 1.380(3) .
N22 C6 1.389(3) .
N24 C16 1.381(3) .
N24 C19 1.396(3) .
N23 C14 1.364(3) .
N23 C11 1.370(4) .
C1 N2 1.365(3) .
C1 C20 1.379(3) .
N2 C3 1.337(3) .
C3 C4 1.409(3) .
C3 C3 1.475(5) 7
C4 C5 1.386(3) .
C5 C6 1.391(4) .
C5 C51 1.499(4) .
C6 C7 1.426(4) .
C7 C8 1.341(4) .
C7 H7A 0.9300 .
C8 C9 1.443(4) .
C8 H8A 0.9300 .
C9 C10 1.379(4) .
C10 C11 1.373(4) .
C10 C101 1.514(4) .
C11 C12 1.444(4) .
C12 C13 1.347(5) .
C12 H12A 0.9300 .
C13 C14 1.436(4) .
C13 H13A 0.9300 .
C14 C15 1.392(4) .
C15 C16 1.371(4) .
C15 C151 1.492(4) .
C16 C17 1.434(4) .
C17 C18 1.325(4) .
C17 H17A 0.9300 .
C18 C19 1.438(4) .
C18 H18A 0.9300 .
C19 C20 1.398(3) .
C20 C201 1.478(3) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C51 C56 1.380(4) .
C51 C52 1.388(5) .
C52 C53 1.392(4) .
C52 H52A 0.9300 .
C53 C54 1.381(6) .
C53 H53A 0.9300 .
C54 C55 1.380(6) .
C54 C57 1.515(5) .
C55 C56 1.385(5) .
C55 H55A 0.9300 .
C56 H56A 0.9300 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C101 C106 1.356(6) .
C101 C102 1.379(6) .
C102 C103 1.386(5) .
C102 H10A 0.9300 .
C103 C104 1.333(8) .
C103 H10B 0.9300 .
C104 C105 1.397(9) .
C104 C107 1.545(6) .
C105 C106 1.440(7) .
C105 H10C 0.9300 .
C106 H10D 0.9300 .
C107 H10E 0.9600 .
C107 H10F 0.9600 .
C107 H10G 0.9600 .
C151 C152 1.351(6) .
C151 C156 1.401(6) .
C152 C153 1.471(7) .
C152 H15A 0.9300 .
C153 C154 1.378(9) .
C153 H15B 0.9300 .
C154 C155 1.356(8) .
C154 C157 1.539(7) .
C155 C156 1.378(6) .
C155 H15C 0.9300 .
C156 H15D 0.9300 .
C157 H15E 0.9600 .
C157 H15F 0.9600 .
C157 H15G 0.9600 .
C201 C206 1.392(4) .
C201 C202 1.397(4) .
C202 C203 1.383(4) .
C202 H20A 0.9300 .
C203 C204 1.385(4) .
C203 H20B 0.9300 .
C204 C205 1.389(4) .
C204 C207 1.508(4) .
C205 C206 1.376(4) .
C205 H20C 0.9300 .
C206 H20D 0.9300 .
C207 H20E 0.9600 .
C207 H20F 0.9600 .
C207 H20G 0.9600 .
