#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332504.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332504
loop_
_publ_author_name
'Chandrasekaran, P.'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Copper(I) Coordination Polymers [{Cu(μ-X)}2{RP(μ-NtBu)}2]n(R =
 OC6H4OMe-o; X = Cl, Br, and I) and Their Reversible Conversion into
 Mononuclear Complexes [CuX{(RP(μ-NtBu))2}2]:  Synthesis and
 Structural Characterization
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6678
_journal_page_last               6683
_journal_paper_doi               10.1021/ic060464j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C26 H38 Cu2 I2 N4 O4 P2'
_chemical_formula_weight         913.42
_chemical_name_systematic
; 
catena-[(μ-diiodo(acetonitrile)dicopper(I))(μ-1,3-
di-tert-butyl-2,4-bis(2-methoxyphenoxy)-[1,3,2,4]-
diazadiphosphetidine)] 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 108.495(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.478(1)
_cell_length_b                   18.104(1)
_cell_length_c                   15.015(10)
_cell_measurement_reflns_used    6627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.25
_cell_volume                     3475(2)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15345
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_T_max  0.6345
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.582
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7781
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+8.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                7525
_reflns_number_total             7781
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic060464jsup1.cif
_cod_data_source_block           msb176
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3474.4(4)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4332504
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'
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
I1 I 0.34080(2) 0.50997(2) 0.97217(2) 0.03003(8) Uani 1 1 d .
I2 I 0.65967(2) 0.539837(17) 1.028410(19) 0.02349(7) Uani 1 1 d .
Cu1 Cu 0.49158(4) 0.48499(3) 0.89843(4) 0.01832(11) Uani 1 1 d .
Cu2 Cu 0.50040(4) 0.58102(3) 1.07316(4) 0.02265(12) Uani 1 1 d .
P1 P 0.50843(8) 0.37119(6) 0.85273(7) 0.0142(2) Uani 1 1 d .
P2 P 0.50852(8) 0.34166(6) 0.68810(7) 0.0158(2) Uani 1 1 d .
O1 O 0.5226(2) 0.31097(16) 0.9352(2) 0.0183(6) Uani 1 1 d .
O2 O 0.4089(3) 0.2485(2) 1.0241(2) 0.0292(8) Uani 1 1 d .
O3 O 0.5143(3) 0.25566(17) 0.6594(2) 0.0224(7) Uani 1 1 d .
O4 O 0.6474(3) 0.1519(2) 0.6730(3) 0.0427(10) Uani 1 1 d .
N1 N 0.4242(3) 0.3379(2) 0.7504(2) 0.0166(7) Uani 1 1 d .
N2 N 0.5971(3) 0.35483(19) 0.7954(2) 0.0147(7) Uani 1 1 d .
N3 N 0.4852(3) 0.5515(2) 0.7870(3) 0.0247(8) Uani 1 1 d .
C1 C 0.3080(3) 0.3355(3) 0.7168(3) 0.0196(9) Uani 1 1 d .
C2 C 0.2717(4) 0.2914(3) 0.6257(3) 0.0273(10) Uani 1 1 d .
H2A H 0.2918 0.3174 0.5768 0.041 Uiso 1 1 calc R
H2B H 0.1954 0.2860 0.6059 0.041 Uiso 1 1 calc R
H2C H 0.3044 0.2424 0.6359 0.041 Uiso 1 1 calc R
C3 C 0.2626(4) 0.4129(3) 0.6996(4) 0.0265(10) Uani 1 1 d .
H3A H 0.2861 0.4413 0.7581 0.040 Uiso 1 1 calc R
H3B H 0.1860 0.4100 0.6779 0.040 Uiso 1 1 calc R
H3C H 0.2862 0.4373 0.6516 0.040 Uiso 1 1 calc R
C4 C 0.2728(4) 0.2953(3) 0.7922(3) 0.0322(12) Uani 1 1 d .
H4A H 0.2999 0.2447 0.7996 0.048 Uiso 1 1 calc R
H4B H 0.1962 0.2941 0.7729 0.048 Uiso 1 1 calc R
H4C H 0.2999 0.3216 0.8521 0.048 Uiso 1 1 calc R
C5 C 0.7096(3) 0.3746(2) 0.8218(3) 0.0178(8) Uani 1 1 d .
C6 C 0.7568(3) 0.3286(3) 0.7589(3) 0.0213(9) Uani 1 1 d .
H6A H 0.7513 0.2760 0.7718 0.032 Uiso 1 1 calc R
H6B H 0.8306 0.3419 0.7722 0.032 Uiso 1 1 calc R
H6C H 0.7186 0.3387 0.6928 0.032 Uiso 1 1 calc R
C7 C 0.7610(4) 0.3546(3) 0.9246(3) 0.0221(9) Uani 1 1 d .
H7A H 0.7267 0.3817 0.9632 0.033 Uiso 1 1 calc R
H7B H 0.8353 0.3678 0.9438 0.033 Uiso 1 1 calc R
H7C H 0.7540 0.3014 0.9330 0.033 Uiso 1 1 calc R
C8 C 0.7252(4) 0.4571(2) 0.8069(3) 0.0202(9) Uani 1 1 d .
H8A H 0.6900 0.4700 0.7411 0.030 Uiso 1 1 calc R
H8B H 0.8001 0.4677 0.8230 0.030 Uiso 1 1 calc R
H8C H 0.6954 0.4863 0.8473 0.030 Uiso 1 1 calc R
C9 C 0.5180(3) 0.2337(2) 0.9310(3) 0.0182(8) Uani 1 1 d .
C10 C 0.4592(4) 0.2006(3) 0.9826(3) 0.0228(9) Uani 1 1 d .
C11 C 0.4552(5) 0.1246(3) 0.9860(4) 0.0350(12) Uani 1 1 d .
H11 H 0.4144 0.1014 1.0192 0.042 Uiso 1 1 calc R
C12 C 0.5104(5) 0.0819(3) 0.9412(4) 0.0338(12) Uani 1 1 d .
H12 H 0.5079 0.0296 0.9446 0.041 Uiso 1 1 calc R
C13 C 0.5693(4) 0.1149(3) 0.8914(4) 0.0284(10) Uani 1 1 d .
H13 H 0.6072 0.0855 0.8609 0.034 Uiso 1 1 calc R
C14 C 0.5723(4) 0.1914(3) 0.8865(3) 0.0235(9) Uani 1 1 d .
H14 H 0.6121 0.2145 0.8522 0.028 Uiso 1 1 calc R
C15 C 0.3486(6) 0.2156(3) 1.0779(5) 0.0474(16) Uani 1 1 d .
H15A H 0.2903 0.1874 1.0359 0.071 Uiso 1 1 calc R
H15B H 0.3211 0.2545 1.1089 0.071 Uiso 1 1 calc R
H15C H 0.3935 0.1824 1.1254 0.071 Uiso 1 1 calc R
C16 C 0.5332(4) 0.2354(3) 0.5754(4) 0.0292(11) Uani 1 1 d .
C17 C 0.6019(4) 0.1774(3) 0.5837(4) 0.0356(12) Uani 1 1 d .
C18 C 0.6196(6) 0.1492(4) 0.5036(5) 0.0557(19) Uani 1 1 d .
H18 H 0.6647 0.1081 0.5075 0.067 Uiso 1 1 calc R
C19 C 0.5708(6) 0.1820(4) 0.4202(6) 0.0512(18) Uani 1 1 d .
H19 H 0.5841 0.1636 0.3658 0.061 Uiso 1 1 calc R
C20 C 0.5040(6) 0.2396(4) 0.4100(4) 0.0509(18) Uani 1 1 d .
H20 H 0.4726 0.2607 0.3497 0.061 Uiso 1 1 calc R
C21 C 0.4807(4) 0.2686(3) 0.4888(3) 0.0225(10) Uani 1 1 d .
H21 H 0.4326 0.3080 0.4833 0.027 Uiso 1 1 calc R
C22 C 0.7117(7) 0.0885(5) 0.6818(7) 0.074(2) Uani 1 1 d .
H22A H 0.7662 0.0983 0.6529 0.111 Uiso 1 1 calc R
H22B H 0.6690 0.0465 0.6502 0.111 Uiso 1 1 calc R
H22C H 0.7444 0.0768 0.7485 0.111 Uiso 1 1 calc R
C23 C 0.5080(4) 0.5831(3) 0.7317(4) 0.0275(10) Uani 1 1 d .
C24 C 0.5428(5) 0.6238(3) 0.6625(4) 0.0433(14) Uani 1 1 d .
H24A H 0.5887 0.6644 0.6938 0.065 Uiso 1 1 calc R
H24B H 0.4818 0.6437 0.6138 0.065 Uiso 1 1 calc R
H24C H 0.5812 0.5904 0.6338 0.065 Uiso 1 1 calc R
N4 N 0.4887(5) 1.0531(4) 0.2244(5) 0.0605(17) Uani 1 1 d .
C26 C 0.4520(6) 0.9971(5) 0.2029(5) 0.0523(19) Uani 1 1 d .
C27 C 0.4031(7) 0.9242(5) 0.1769(6) 0.087(3) Uani 1 1 d .
H27A H 0.4555 0.8890 0.1703 0.130 Uiso 1 1 calc R
H27B H 0.3462 0.9281 0.1171 0.130 Uiso 1 1 calc R
H27C H 0.3748 0.9070 0.2259 0.130 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
Cu2 I1 Cu1 73.741(19) . .
Cu2 I2 Cu1 73.250(19) . .
N3 Cu1 P1 106.14(12) . .
N3 Cu1 I1 113.85(12) . .
P1 Cu1 I1 117.31(3) . .
N3 Cu1 I2 100.65(12) . .
P1 Cu1 I2 115.32(4) . .
I1 Cu1 I2 102.54(2) . .
P2 Cu2 I1 127.61(4) 2_565 .
P2 Cu2 I2 123.75(4) 2_565 .
I1 Cu2 I2 108.46(2) . .
O1 P1 N1 109.59(18) . .
O1 P1 N2 109.77(17) . .
N1 P1 N2 81.77(17) . .
O1 P1 Cu1 113.02(12) . .
N1 P1 Cu1 120.36(14) . .
N2 P1 Cu1 118.48(13) . .
O3 P2 N1 101.91(18) . .
O3 P2 N2 108.01(18) . .
N1 P2 N2 82.74(17) . .
O3 P2 Cu2 113.38(12) . 2_564
N1 P2 Cu2 125.91(14) . 2_564
N2 P2 Cu2 120.18(13) . 2_564
C9 O1 P1 130.3(3) . .
C10 O2 C15 116.2(4) . .
C16 O3 P2 121.6(3) . .
C17 O4 C22 115.9(5) . .
C1 N1 P2 129.5(3) . .
C1 N1 P1 130.2(3) . .
P2 N1 P1 96.45(18) . .
C5 N2 P2 129.9(3) . .
C5 N2 P1 130.1(3) . .
P2 N2 P1 96.27(18) . .
C23 N3 Cu1 162.2(4) . .
N1 C1 C3 110.9(4) . .
N1 C1 C2 109.0(4) . .
C3 C1 C2 109.5(4) . .
N1 C1 C4 107.5(4) . .
C3 C1 C4 111.0(4) . .
C2 C1 C4 109.0(4) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C7 108.1(3) . .
N2 C5 C8 111.8(3) . .
C7 C5 C8 109.9(4) . .
N2 C5 C6 107.0(3) . .
C7 C5 C6 110.5(4) . .
C8 C5 C6 109.6(4) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C14 C9 O1 123.8(4) . .
C14 C9 C10 120.8(4) . .
O1 C9 C10 115.2(4) . .
O2 C10 C11 125.9(4) . .
O2 C10 C9 115.3(4) . .
C11 C10 C9 118.8(5) . .
C10 C11 C12 120.4(5) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 120.6(5) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.4(5) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C9 C14 C13 120.1(5) . .
C9 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
O2 C15 H15A 109.5 . .
O2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 122.4(5) . .
C17 C16 O3 115.1(5) . .
C21 C16 O3 122.4(5) . .
O4 C17 C16 115.2(5) . .
O4 C17 C18 125.1(6) . .
C16 C17 C18 119.7(6) . .
C19 C18 C17 118.1(7) . .
C19 C18 H18 121.0 . .
C17 C18 H18 121.0 . .
C18 C19 C20 123.6(6) . .
C18 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C21 120.4(7) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C16 C21 C20 115.8(5) . .
C16 C21 H21 122.1 . .
C20 C21 H21 122.1 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 C24 177.3(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N4 C26 C27 178.6(9) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2 2.5518(6) .
I1 Cu1 2.6434(6) .
I2 Cu2 2.5556(6) .
I2 Cu1 2.6687(6) .
Cu1 N3 2.041(4) .
Cu1 P1 2.2059(12) .
Cu2 P2 2.1976(12) 2_565
P1 O1 1.615(3) .
P1 N1 1.705(4) .
P1 N2 1.706(4) .
P2 O3 1.624(3) .
P2 N1 1.687(4) .
P2 N2 1.691(4) .
P2 Cu2 2.1976(12) 2_564
O1 C9 1.400(5) .
O2 C10 1.367(6) .
O2 C15 1.444(6) .
O3 C16 1.411(6) .
O4 C17 1.366(7) .
O4 C22 1.419(8) .
N1 C1 1.485(5) .
N2 C5 1.484(5) .
N3 C23 1.128(6) .
C1 C3 1.517(7) .
C1 C2 1.524(6) .
C1 C4 1.543(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.522(6) .
C5 C8 1.534(6) .
C5 C6 1.539(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C14 1.371(6) .
C9 C10 1.407(6) .
C10 C11 1.378(7) .
C11 C12 1.386(8) .
C11 H11 0.9500 .
C12 C13 1.386(8) .
C12 H12 0.9500 .
C13 C14 1.389(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.379(8) .
C16 C21 1.404(7) .
C17 C18 1.395(8) .
C18 C19 1.353(11) .
C18 H18 0.9500 .
C19 C20 1.355(11) .
C19 H19 0.9500 .
C20 C21 1.417(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.467(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
N4 C26 1.129(10) .
C26 C27 1.472(13) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
