#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/06/2240631.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2240631
loop_
_publ_author_name
'Wu, Chao'
'Cao, Peng'
_publ_section_title
;
 Crystal structure of
 poly[diaqua(μ₂-benzene-1,4-dicarboxylato-κ²O¹:O⁴)(μ₂-benzene-1,4-dicarboxylato-κ⁴O¹,O^1'^:O⁴,O^4'^)bis(μ₂-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ²N:N')dinickel(II)]
;
_journal_coeditor_code           WM5150
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m127
_journal_page_last               m128
_journal_paper_doi               10.1107/S2056989015008415
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ni (C8 H4 O4) (C10 H14 N4) (H2 O)]'
_chemical_formula_moiety         'Ni (H2 O) (C10 H14 N4) (C8 H4 O4)'
_chemical_formula_sum            'C18 H20 N4 Ni O5'
_chemical_formula_weight         431.09
_chemical_name_systematic
Poly[diaqua(μ₂-benzene-1,4-dicarboxylato-κ²O¹:O⁴)(μ₂-benzene-1,4-dicarboxylato-κ⁴O¹,O^1'^:O⁴,O^4'^)bis(μ₂-3,3',5,5'-tetramethyl-4,4'-bipyrazole-κ²N:N')dinickel(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.0810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1603(7)
_cell_length_b                   17.3367(11)
_cell_length_c                   11.2345(7)
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.688
_cell_measurement_theta_min      2.335
_cell_volume                     1952.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'ω 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11758
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+0.4664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3627
_reflns_number_total             4236
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm5150sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240631
_cod_database_fobs_code          2240631
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ni Ni1 0.36576(2) 0.277787(13) 0.18220(2) 0.01814(10) Uani d . 1 1
O O1 0.19348(13) 0.32361(8) 0.02675(15) 0.0266(3) Uani d . 1 1
O O2 0.29813(13) 0.38770(8) 0.21146(14) 0.0261(3) Uani d . 1 1
O O3 0.40583(14) 0.17246(8) 0.12360(15) 0.0279(3) Uani d . 1 1
O O4 0.21805(14) 0.11750(9) -0.02559(15) 0.0308(4) Uani d . 1 1
O O1w 0.52381(16) 0.27350(9) 0.36205(17) 0.0316(4) Uani d D 1 1
H H11 0.561(3) 0.2350(13) 0.408(3) 0.068(11) Uiso d D 1 1
H H12 0.580(2) 0.3083(13) 0.400(3) 0.057(9) Uiso d D 1 1
N N1 0.24869(18) 0.22143(9) 0.25933(18) 0.0253(4) Uani d . 1 1
N N2 0.17275(17) 0.15986(10) 0.19515(17) 0.0243(4) Uani d D 1 1
H H2 0.172(2) 0.1420(14) 0.1219(15) 0.034(7) Uiso d D 1 1
N N3 -0.01548(17) 0.17170(10) 0.59896(18) 0.0269(4) Uani d . 1 1
N N4 0.10431(19) 0.13770(12) 0.67197(19) 0.0326(4) Uani d D 1 1
H H4 0.125(3) 0.1247(15) 0.7539(13) 0.044(8) Uiso d D 1 1
C C1 0.20219(18) 0.38216(11) 0.0984(2) 0.0221(4) Uani d . 1 1
C C2 0.09733(19) 0.44350(11) 0.0473(2) 0.0234(4) Uani d . 1 1
C C3 0.0975(2) 0.50261(12) 0.1296(2) 0.0285(5) Uani d . 1 1
H H3 0.1633 0.5043 0.2167 0.034 Uiso calc R 1 1
C C4 0.0006(2) 0.55935(12) 0.0835(2) 0.0285(5) Uani d . 1 1
H H4A 0.0007 0.5990 0.1393 0.034 Uiso calc R 1 1
C C5 0.3431(2) 0.12127(11) 0.0413(2) 0.0241(4) Uani d . 1 1
C C6 0.42497(19) 0.05760(12) 0.0211(2) 0.0234(4) Uani d . 1 1
C C7 0.3661(2) -0.01133(13) -0.0363(3) 0.0348(5) Uani d . 1 1
H H7 0.2760 -0.0193 -0.0602 0.042 Uiso calc R 1 1
C C8 0.4405(2) -0.06880(13) -0.0584(2) 0.0326(5) Uani d . 1 1
H H8 0.4000 -0.1148 -0.0983 0.039 Uiso calc R 1 1
C C9 0.2976(3) 0.29163(17) 0.4676(3) 0.0512(8) Uani d . 1 1
H H9A 0.3063 0.3368 0.4226 0.077 Uiso calc R 1 1
H H9B 0.3844 0.2748 0.5306 0.077 Uiso calc R 1 1
H H9C 0.2445 0.3036 0.5131 0.077 Uiso calc R 1 1
C C10 0.2318(2) 0.22909(12) 0.3692(2) 0.0289(5) Uani d . 1 1
C C11 0.1447(2) 0.17158(12) 0.3746(2) 0.0262(4) Uani d . 1 1
C C12 0.1100(2) 0.12834(12) 0.2614(2) 0.0261(4) Uani d . 1 1
C C13 0.0226(2) 0.05878(14) 0.2117(3) 0.0408(6) Uani d . 1 1
H H13A -0.0315 0.0634 0.1180 0.061 Uiso calc R 1 1
H H13B -0.0339 0.0549 0.2558 0.061 Uiso calc R 1 1
H H13C 0.0771 0.0134 0.2296 0.061 Uiso calc R 1 1
C C14 -0.1337(3) 0.22052(18) 0.3690(3) 0.0508(8) Uani d . 1 1
H H14A -0.2020 0.2318 0.3964 0.076 Uiso calc R 1 1
H H14B -0.1677 0.1850 0.2960 0.076 Uiso calc R 1 1
H H14C -0.1066 0.2673 0.3419 0.076 Uiso calc R 1 1
C C15 -0.0169(2) 0.18548(13) 0.4814(2) 0.0287(5) Uani d . 1 1
C C16 0.1032(2) 0.16093(13) 0.4805(2) 0.0278(5) Uani d . 1 1
C C17 0.1780(2) 0.13039(15) 0.6040(2) 0.0358(5) Uani d . 1 1
C C18 0.3125(3) 0.0935(2) 0.6595(3) 0.0668(10) Uani d . 1 1
H H18A 0.3648 0.1117 0.7481 0.100 Uiso calc R 1 1
H H18B 0.3563 0.1065 0.6053 0.100 Uiso calc R 1 1
H H18C 0.3029 0.0385 0.6606 0.100 Uiso calc R 1 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1w Ni1 O3 . . 94.04(6)
O1w Ni1 N1 . . 89.90(7)
O3 Ni1 N1 . . 88.93(6)
O1w Ni1 O1 . . 157.43(6)
O3 Ni1 O1 . . 108.52(6)
N1 Ni1 O1 . . 90.63(7)
O1w Ni1 N3 . 4_665 90.92(7)
O3 Ni1 N3 . 4_665 87.68(6)
N1 Ni1 N3 . 4_665 176.55(7)
O1 Ni1 N3 . 4_665 89.90(6)
O1w Ni1 O2 . . 95.26(6)
O3 Ni1 O2 . . 170.69(6)
N1 Ni1 O2 . . 91.47(6)
O1 Ni1 O2 . . 62.17(5)
N3 Ni1 O2 4_665 . 91.79(6)
C1 O1 Ni1 . . 89.33(11)
C1 O2 Ni1 . . 88.74(11)
C5 O3 Ni1 . . 137.48(13)
Ni1 O1w H11 . . 129(2)
Ni1 O1w H12 . . 127(2)
H11 O1w H12 . . 102(3)
C10 N1 N2 . . 105.09(17)
C10 N1 Ni1 . . 134.60(15)
N2 N1 Ni1 . . 120.24(13)
C12 N2 N1 . . 112.47(17)
C12 N2 H2 . . 126.0(16)
N1 N2 H2 . . 121.4(16)
C15 N3 N4 . . 104.79(17)
C15 N3 Ni1 . 4_566 128.69(15)
N4 N3 Ni1 . 4_566 123.63(14)
C17 N4 N3 . . 112.41(19)
C17 N4 H4 . . 128.6(18)
N3 N4 H4 . . 119.0(17)
O2 C1 O1 . . 119.70(17)
O2 C1 C2 . . 120.65(18)
O1 C1 C2 . . 119.65(18)
C3 C2 C4 . 3_565 120.16(18)
C3 C2 C1 . . 120.00(18)
C4 C2 C1 3_565 . 119.84(18)
C2 C3 C4 . . 120.5(2)
C2 C3 H3 . . 119.8
C4 C3 H3 . . 119.8
C3 C4 C2 . 3_565 119.38(19)
C3 C4 H4A . . 120.3
C2 C4 H4A 3_565 . 120.3
O3 C5 O4 . . 126.16(18)
O3 C5 C6 . . 116.72(18)
O4 C5 C6 . . 117.12(18)
C7 C6 C8 . 3_655 119.55(19)
C7 C6 C5 . . 120.49(18)
C8 C6 C5 3_655 . 119.95(19)
C6 C7 C8 . . 120.42(19)
C6 C7 H7 . . 119.8
C8 C7 H7 . . 119.8
C6 C8 C7 3_655 . 120.0(2)
C6 C8 H8 3_655 . 120.0
C7 C8 H8 . . 120.0
C10 C9 H9A . . 109.5
C10 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C10 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
N1 C10 C11 . . 110.44(19)
N1 C10 C9 . . 122.3(2)
C11 C10 C9 . . 127.3(2)
C12 C11 C10 . . 105.30(18)
C12 C11 C16 . . 128.3(2)
C10 C11 C16 . . 126.3(2)
N2 C12 C11 . . 106.69(18)
N2 C12 C13 . . 122.4(2)
C11 C12 C13 . . 130.9(2)
C12 C13 H13A . . 109.5
C12 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C12 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C15 C14 H14A . . 109.5
C15 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C15 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
N3 C15 C16 . . 110.80(19)
N3 C15 C14 . . 122.5(2)
C16 C15 C14 . . 126.7(2)
C17 C16 C15 . . 105.50(19)
C17 C16 C11 . . 126.9(2)
C15 C16 C11 . . 127.4(2)
N4 C17 C16 . . 106.5(2)
N4 C17 C18 . . 123.6(2)
C16 C17 C18 . . 129.9(2)
C17 C18 H18A . . 109.5
C17 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C17 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O1 . 2.1036(14)
Ni1 O2 . 2.1276(14)
Ni1 O3 . 2.0559(14)
Ni1 O1w . 2.0164(16)
Ni1 N1 . 2.0995(17)
Ni1 N3 4_665 2.1185(17)
O1 C1 . 1.273(2)
O2 C1 . 1.254(2)
O3 C5 . 1.251(3)
O4 C5 . 1.262(2)
O1w H11 . 0.836(10)
O1w H12 . 0.836(10)
N1 C10 . 1.335(3)
N1 N2 . 1.357(2)
N2 C12 . 1.342(3)
N2 H2 . 0.877(10)
N3 C15 . 1.335(3)
N3 N4 . 1.358(2)
N3 Ni1 4_566 2.1185(17)
N4 C17 . 1.352(3)
N4 H4 . 0.874(10)
C1 C2 . 1.497(3)
C2 C3 . 1.380(3)
C2 C4 3_565 1.395(3)
C3 C4 . 1.383(3)
C3 H3 . 0.9300
C4 C2 3_565 1.395(3)
C4 H4A . 0.9300
C5 C6 . 1.512(3)
C6 C7 . 1.380(3)
C6 C8 3_655 1.383(3)
C7 C8 . 1.388(3)
C7 H7 . 0.9300
C8 C6 3_655 1.383(3)
C8 H8 . 0.9300
C9 C10 . 1.491(3)
C9 H9A . 0.9600
C9 H9B . 0.9600
C9 H9C . 0.9600
C10 C11 . 1.412(3)
C11 C12 . 1.378(3)
C11 C16 . 1.466(3)
C12 C13 . 1.496(3)
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
C14 C15 . 1.489(3)
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C15 C16 . 1.410(3)
C16 C17 . 1.372(3)
C17 C18 . 1.493(3)
C18 H18A . 0.9600
C18 H18B . 0.9600
C18 H18C . 0.9600
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1w H11 O1 4_666 0.840(10) 1.80(2) 2.601(2) 159(4)
O1w H12 O4 4_666 0.840(10) 1.90(2) 2.731(2) 173(3)
N2 H2 O4 . 0.880(10) 1.980(10) 2.837(2) 164(2)
N4 H4 O4 1_556 0.870(10) 2.230(10) 3.080(3) 164(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1w Ni1 O1 C1 . . -1.3(2)
O3 Ni1 O1 C1 . . 178.98(11)
N1 Ni1 O1 C1 . . 89.91(12)
N3 Ni1 O1 C1 4_665 . -93.50(12)
O2 Ni1 O1 C1 . . -1.42(11)
O1w Ni1 O2 C1 . . -178.52(12)
O3 Ni1 O2 C1 . . 3.8(4)
N1 Ni1 O2 C1 . . -88.49(12)
O1 Ni1 O2 C1 . . 1.45(11)
N3 Ni1 O2 C1 4_665 . 90.39(12)
O1w Ni1 O3 C5 . . 157.3(2)
N1 Ni1 O3 C5 . . 67.5(2)
O1 Ni1 O3 C5 . . -22.8(2)
N3 Ni1 O3 C5 4_665 . -112.0(2)
O2 Ni1 O3 C5 . . -25.1(5)
O1w Ni1 N1 C10 . . 44.9(2)
O3 Ni1 N1 C10 . . 138.9(2)
O1 Ni1 N1 C10 . . -112.6(2)
N3 Ni1 N1 C10 4_665 . 148.7(11)
O2 Ni1 N1 C10 . . -50.4(2)
O1w Ni1 N1 N2 . . -131.40(15)
O3 Ni1 N1 N2 . . -37.35(15)
O1 Ni1 N1 N2 . . 71.16(15)
N3 Ni1 N1 N2 4_665 . -27.6(12)
O2 Ni1 N1 N2 . . 133.34(15)
C10 N1 N2 C12 . . -0.6(2)
Ni1 N1 N2 C12 . . 176.69(14)
C15 N3 N4 C17 . . 0.5(3)
Ni1 N3 N4 C17 4_566 . -161.73(17)
Ni1 O2 C1 O1 . . -2.43(19)
Ni1 O2 C1 C2 . . 177.19(17)
Ni1 O1 C1 O2 . . 2.46(19)
Ni1 O1 C1 C2 . . -177.17(17)
O2 C1 C2 C3 . . -7.0(3)
O1 C1 C2 C3 . . 172.62(19)
O2 C1 C2 C4 . 3_565 173.1(2)
O1 C1 C2 C4 . 3_565 -7.2(3)
C4 C2 C3 C4 3_565 . 0.2(4)
C1 C2 C3 C4 . . -179.6(2)
C2 C3 C4 C2 . 3_565 -0.2(4)
Ni1 O3 C5 O4 . . -9.9(4)
Ni1 O3 C5 C6 . . 170.67(14)
O3 C5 C6 C7 . . 161.3(2)
O4 C5 C6 C7 . . -18.2(3)
O3 C5 C6 C8 . 3_655 -19.8(3)
O4 C5 C6 C8 . 3_655 160.8(2)
C8 C6 C7 C8 3_655 . -0.9(4)
C5 C6 C7 C8 . . 178.0(2)
C6 C7 C8 C6 . 3_655 0.9(4)
N2 N1 C10 C11 . . 0.2(2)
Ni1 N1 C10 C11 . . -176.44(15)
N2 N1 C10 C9 . . -179.1(2)
Ni1 N1 C10 C9 . . 4.2(4)
N1 C10 C11 C12 . . 0.2(3)
C9 C10 C11 C12 . . 179.5(3)
N1 C10 C11 C16 . . 179.4(2)
C9 C10 C11 C16 . . -1.3(4)
N1 N2 C12 C11 . . 0.7(2)
N1 N2 C12 C13 . . -178.74(19)
C10 C11 C12 N2 . . -0.5(2)
C16 C11 C12 N2 . . -179.7(2)
C10 C11 C12 C13 . . 178.9(2)
C16 C11 C12 C13 . . -0.4(4)
N4 N3 C15 C16 . . -0.7(2)
Ni1 N3 C15 C16 4_566 . 160.26(15)
N4 N3 C15 C14 . . 178.0(2)
Ni1 N3 C15 C14 4_566 . -21.1(3)
N3 C15 C16 C17 . . 0.7(3)
C14 C15 C16 C17 . . -177.9(3)
N3 C15 C16 C11 . . -174.6(2)
C14 C15 C16 C11 . . 6.8(4)
C12 C11 C16 C17 . . 103.9(3)
C10 C11 C16 C17 . . -75.2(3)
C12 C11 C16 C15 . . -81.9(3)
C10 C11 C16 C15 . . 99.1(3)
N3 N4 C17 C16 . . 0.0(3)
N3 N4 C17 C18 . . -178.6(3)
C15 C16 C17 N4 . . -0.4(3)
C11 C16 C17 N4 . . 174.9(2)
C15 C16 C17 C18 . . 178.1(3)
C11 C16 C17 C18 . . -6.6(5)
