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#$Date: 2016-03-24 02:54:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179603 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/67/4506732.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_4506732
loop_
_publ_author_name
'Cao, Li-Hui'
'Li, Hai-Yang'
'Zang, Shuang-Quan'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 (4,4)-Connected Self-penetrating Pillared-Layered Metal--Organic
 Framework Based on a Nanosized Flexible Aromatic Carboxylic Acid Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4299
_journal_paper_doi               10.1021/cg3007712
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C21 H15 Cd N2 O6, 2(H2 O) '
_chemical_formula_sum            'C21 H19 Cd N2 O8'
_chemical_formula_weight         539.78
_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                 105.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.275(5)
_cell_length_b                   9.1138(18)
_cell_length_c                   22.091(4)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1380
_cell_measurement_theta_min      1.8964
_cell_volume                     4323.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0779
_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)+(0.0547P)²+55.2487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                3388
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3007712_si_002.cif
_cod_data_source_block           lr
_cod_original_cell_volume        4323.9(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506732
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
Cd1 Cd 0.73022(3) 0.25487(6) 0.16168(2) 0.0309(2) Uani 1 1 d .
O1 O 0.6498(3) 0.3992(6) 0.2094(3) 0.0480(12) Uani 1 1 d .
O2 O 0.6929(3) 0.1884(6) 0.2442(3) 0.0500(16) Uani 1 1 d .
O3 O 0.5586(3) 0.2702(6) 0.4579(3) 0.0613(19) Uani 1 1 d .
O4 O 0.6772(4) 0.6592(7) 0.3666(4) 0.077(2) Uani 1 1 d .
O5 O 0.7334(3) 0.5106(7) 0.3278(3) 0.0558(17) Uani 1 1 d .
O1W O 0.5986(5) 0.6833(10) 0.1975(5) 0.118(4) Uani 1 1 d .
H1WA H 0.6139 0.5973 0.2010 0.141 Uiso 1 1 d R
H1WB H 0.6199 0.7371 0.2268 0.177 Uiso 1 1 d R
O2W O 0.5367(9) 0.7867(15) 0.3334(8) 0.209(8) Uani 1 1 d .
H2WA H 0.5737 0.7537 0.3416 0.250 Uiso 1 1 d R
H2WB H 0.5143 0.7293 0.3485 0.313 Uiso 1 1 d R
O3W O 0.7999(3) 0.3869(7) 0.2431(3) 0.0590(17) Uani 1 1 d .
H3WA H 0.7944 0.4784 0.2363 0.089 Uiso 1 1 d R
H3WB H 0.7928 0.3654 0.2780 0.089 Uiso 1 1 d R
N1 N 0.7377(3) 0.4511(6) 0.0979(3) 0.0309(2) Uani 1 1 d .
N2 N 0.6418(3) 0.1561(7) 0.0899(3) 0.0407(16) Uani 1 1 d .
C1 C 0.6603(4) 0.2990(10) 0.2487(4) 0.0480(12) Uani 1 1 d .
C2 C 0.6867(4) 0.5360(9) 0.3464(4) 0.042(2) Uani 1 1 d .
C3 C 0.6321(4) 0.2993(8) 0.3036(4) 0.0384(19) Uani 1 1 d .
C4 C 0.6428(4) 0.4136(8) 0.3474(4) 0.0352(18) Uani 1 1 d .
C5 C 0.6153(4) 0.4074(9) 0.3977(4) 0.0398(19) Uani 1 1 d .
H5 H 0.6208 0.4843 0.4263 0.048 Uiso 1 1 calc R
C6 C 0.5802(4) 0.2879(9) 0.4046(4) 0.048(2) Uani 1 1 d .
C7 C 0.5705(5) 0.1749(11) 0.3619(5) 0.065(3) Uani 1 1 d .
H7 H 0.5468 0.0939 0.3669 0.078 Uiso 1 1 calc R
C8 C 0.5961(5) 0.1826(11) 0.3118(5) 0.057(3) Uani 1 1 d .
H8 H 0.5888 0.1067 0.2826 0.069 Uiso 1 1 calc R
C9 C 0.5298(4) 0.3901(9) 0.4775(4) 0.046(2) Uani 1 1 d .
C10 C 0.4866(5) 0.4740(11) 0.4365(4) 0.055(2) Uani 1 1 d .
H10 H 0.4777 0.4565 0.3936 0.066 Uiso 1 1 calc R
C11 C 0.5438(4) 0.4147(10) 0.5408(4) 0.049(2) Uani 1 1 d .
H11 H 0.5734 0.3573 0.5683 0.058 Uiso 1 1 calc R
C12 C 0.7676(3) 0.4401(8) 0.0542(3) 0.0309(2) Uani 1 1 d .
H12 H 0.7860 0.3508 0.0493 0.037 Uiso 1 1 calc R
C13 C 0.7729(4) 0.5546(8) 0.0151(3) 0.0309(2) Uani 1 1 d .
H13 H 0.7940 0.5405 -0.0155 0.037 Uiso 1 1 calc R
C14 C 0.7475(4) 0.6884(8) 0.0208(3) 0.0309(2) Uani 1 1 d .
C15 C 0.7168(3) 0.6993(8) 0.0673(3) 0.0309(2) Uani 1 1 d .
H15 H 0.6986 0.7877 0.0737 0.037 Uiso 1 1 calc R
C16 C 0.7130(3) 0.5801(8) 0.1042(3) 0.0309(2) Uani 1 1 d .
H16 H 0.6921 0.5908 0.1352 0.037 Uiso 1 1 calc R
C17 C 0.6115(4) 0.0515(10) 0.1137(4) 0.053(2) Uani 1 1 d .
H17 H 0.6284 0.0208 0.1548 0.063 Uiso 1 1 calc R
C18 C 0.5572(4) -0.0107(10) 0.0802(4) 0.046(2) Uani 1 1 d .
H18 H 0.5379 -0.0817 0.0987 0.055 Uiso 1 1 calc R
C19 C 0.5304(4) 0.0311(8) 0.0183(4) 0.0358(18) Uani 1 1 d .
C20 C 0.5629(3) 0.1351(9) -0.0058(4) 0.0401(19) Uani 1 1 d .
H20 H 0.5477 0.1649 -0.0474 0.048 Uiso 1 1 calc R
C21 C 0.6169(4) 0.1950(9) 0.0304(4) 0.0401(19) Uani 1 1 d .
H21 H 0.6371 0.2659 0.0127 0.048 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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 N1 142.7(2) . .
O2 Cd1 N2 91.1(2) . .
N1 Cd1 N2 93.9(2) . .
O2 Cd1 O5 81.9(2) . 4_645
N1 Cd1 O5 135.4(2) . 4_645
N2 Cd1 O5 84.8(2) . 4_645
O2 Cd1 O3W 80.3(2) . .
N1 Cd1 O3W 86.0(2) . .
N2 Cd1 O3W 165.4(2) . .
O5 Cd1 O3W 105.4(2) 4_645 .
O2 Cd1 O4 128.0(2) . 4_645
N1 Cd1 O4 85.3(2) . 4_645
N2 Cd1 O4 107.4(3) . 4_645
O5 Cd1 O4 53.4(2) 4_645 4_645
O3W Cd1 O4 87.1(3) . 4_645
O2 Cd1 C2 104.7(2) . 4_645
N1 Cd1 C2 111.2(2) . 4_645
N2 Cd1 C2 97.8(3) . 4_645
O5 Cd1 C2 26.6(2) 4_645 4_645
O3W Cd1 C2 95.8(3) . 4_645
O4 Cd1 C2 26.9(2) 4_645 4_645
C1 O2 Cd1 101.0(5) . .
C6 O3 C9 117.6(7) . .
C2 O4 Cd1 89.8(5) . 4_655
C2 O5 Cd1 95.1(5) . 4_655
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 109.5 . .
Cd1 O3W H3WA 109.4 . .
Cd1 O3W H3WB 109.2 . .
H3WA O3W H3WB 109.5 . .
C16 N1 C12 116.9(6) . .
C16 N1 Cd1 121.7(5) . .
C12 N1 Cd1 121.4(5) . .
C21 N2 C17 116.8(7) . .
C21 N2 Cd1 128.1(6) . .
C17 N2 Cd1 115.0(5) . .
O1 C1 O2 122.5(8) . .
O1 C1 C3 121.5(8) . .
O2 C1 C3 115.9(8) . .
O4 C2 O5 121.6(8) . .
O4 C2 C4 119.7(8) . .
O5 C2 C4 118.6(7) . .
O4 C2 Cd1 63.4(4) . 4_655
O5 C2 Cd1 58.4(4) . 4_655
C4 C2 Cd1 176.5(6) . 4_655
C8 C3 C4 118.9(7) . .
C8 C3 C1 119.2(7) . .
C4 C3 C1 121.9(7) . .
C3 C4 C5 119.2(7) . .
C3 C4 C2 122.6(7) . .
C5 C4 C2 117.9(7) . .
C6 C5 C4 120.0(7) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.7(8) . .
C7 C6 O3 117.8(8) . .
C5 C6 O3 121.2(8) . .
C6 C7 C8 119.3(8) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C3 C8 C7 121.9(8) . .
C3 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C11 C9 C10 121.0(8) . .
C11 C9 O3 116.5(9) . .
C10 C9 O3 122.4(8) . .
C9 C10 C11 119.7(9) . 5_666
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 5_666 .
C9 C11 C10 119.2(9) . 5_666
C9 C11 H11 120.4 . .
C10 C11 H11 120.4 5_666 .
N1 C12 C13 123.1(7) . .
N1 C12 H12 118.5 . .
C13 C12 H12 118.5 . .
C12 C13 C14 120.8(7) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 115.6(7) . .
C15 C14 C14 122.9(8) . 7_665
C13 C14 C14 121.5(8) . 7_665
C14 C15 C16 120.4(7) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
N1 C16 C15 123.2(7) . .
N1 C16 H16 118.4 . .
C15 C16 H16 118.4 . .
N2 C17 C18 123.0(8) . .
N2 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C17 C18 C19 120.5(8) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 115.8(7) . .
C20 C19 C19 122.9(9) . 5_655
C18 C19 C19 121.3(9) . 5_655
C21 C20 C19 121.1(8) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
N2 C21 C20 122.8(8) . .
N2 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.277(5) .
Cd1 N1 2.310(6) .
Cd1 N2 2.355(6) .
Cd1 O5 2.359(6) 4_645
Cd1 O3W 2.368(6) .
Cd1 O4 2.467(7) 4_645
Cd1 C2 2.760(8) 4_645
O1 C1 1.240(10) .
O2 C1 1.262(11) .
O3 C6 1.395(10) .
O3 C9 1.394(10) .
O4 C2 1.247(10) .
O4 Cd1 2.467(7) 4_655
O5 C2 1.238(10) .
O5 Cd1 2.359(6) 4_655
O1W H1WA 0.8501 .
O1W H1WB 0.8499 .
O2W H2WA 0.8501 .
O2W H2WB 0.8499 .
O3W H3WA 0.8499 .
O3W H3WB 0.8499 .
N1 C16 1.321(9) .
N1 C12 1.315(9) .
N2 C21 1.332(10) .
N2 C17 1.353(11) .
C1 C3 1.506(11) .
C2 C4 1.487(11) .
C2 Cd1 2.760(8) 4_655
C3 C8 1.373(12) .
C3 C4 1.399(11) .
C4 C5 1.404(10) .
C5 C6 1.372(11) .
C5 H5 0.9300 .
C6 C7 1.374(13) .
C7 C8 1.374(12) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C11 1.368(12) .
C9 C10 1.366(13) .
C10 C11 1.385(13) 5_666
C10 H10 0.9300 .
C11 C10 1.385(13) 5_666
C11 H11 0.9300 .
C12 C13 1.379(10) .
C12 H12 0.9300 .
C13 C14 1.364(10) .
C13 H13 0.9300 .
C14 C15 1.380(10) .
C14 C14 1.475(14) 7_665
C15 C16 1.374(10) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.363(12) .
C17 H17 0.9300 .
C18 C19 1.390(11) .
C18 H18 0.9300 .
C19 C20 1.382(11) .
C19 C19 1.494(15) 5_655
C20 C21 1.371(11) .
C20 H20 0.9300 .
C21 H21 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O1 0.85 1.96 2.813(11) 179.6 .
O1W H1WB O3W 0.85 2.21 2.951(12) 146.2 4_655
O2W H2WA O4 0.85 2.39 3.236(19) 178.8 .
O2W H2WB O1W 0.85 2.49 3.06(2) 125.3 2_655
O3W H3WA O2 0.85 1.97 2.762(8) 155.7 4_655
O3W H3WB O5 0.85 2.34 2.904(9) 124.0 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cd1 O2 C1 10.4(7) . .
N2 Cd1 O2 C1 -87.6(6) . .
O5 Cd1 O2 C1 -172.2(6) 4_645 .
O3W Cd1 O2 C1 80.5(6) . .
O4 Cd1 O2 C1 159.1(5) 4_645 .
C2 Cd1 O2 C1 174.0(6) 4_645 .
O2 Cd1 N1 C16 -1.7(8) . .
N2 Cd1 N1 C16 95.3(6) . .
O5 Cd1 N1 C16 -178.1(5) 4_645 .
O3W Cd1 N1 C16 -70.1(6) . .
O4 Cd1 N1 C16 -157.5(6) 4_645 .
C2 Cd1 N1 C16 -164.7(6) 4_645 .
O2 Cd1 N1 C12 177.3(5) . .
N2 Cd1 N1 C12 -85.7(6) . .
O5 Cd1 N1 C12 0.9(7) 4_645 .
O3W Cd1 N1 C12 108.9(6) . .
O4 Cd1 N1 C12 21.5(6) 4_645 .
C2 Cd1 N1 C12 14.2(6) 4_645 .
O2 Cd1 N2 C21 153.5(7) . .
N1 Cd1 N2 C21 10.5(7) . .
O5 Cd1 N2 C21 -124.8(7) 4_645 .
O3W Cd1 N2 C21 99.7(11) . .
O4 Cd1 N2 C21 -75.8(7) 4_645 .
C2 Cd1 N2 C21 -101.6(7) 4_645 .
O2 Cd1 N2 C17 -23.1(6) . .
N1 Cd1 N2 C17 -166.1(6) . .
O5 Cd1 N2 C17 58.6(6) 4_645 .
O3W Cd1 N2 C17 -76.9(11) . .
O4 Cd1 N2 C17 107.6(6) 4_645 .
C2 Cd1 N2 C17 81.8(6) 4_645 .
Cd1 O2 C1 O1 7.9(10) . .
Cd1 O2 C1 C3 -174.8(6) . .
Cd1 O4 C2 O5 5.0(9) 4_655 .
Cd1 O4 C2 C4 -178.2(7) 4_655 .
Cd1 O5 C2 O4 -5.3(10) 4_655 .
Cd1 O5 C2 C4 178.0(7) 4_655 .
O1 C1 C3 C8 122.5(10) . .
O2 C1 C3 C8 -54.9(12) . .
O1 C1 C3 C4 -58.9(13) . .
O2 C1 C3 C4 123.7(9) . .
C8 C3 C4 C5 -1.3(13) . .
C1 C3 C4 C5 -179.9(8) . .
C8 C3 C4 C2 173.1(9) . .
C1 C3 C4 C2 -5.4(13) . .
O4 C2 C4 C3 150.7(9) . .
O5 C2 C4 C3 -32.4(13) . .
O4 C2 C4 C5 -34.8(13) . .
O5 C2 C4 C5 142.1(8) . .
C3 C4 C5 C6 2.2(13) . .
C2 C4 C5 C6 -172.5(8) . .
C4 C5 C6 C7 -1.4(15) . .
C4 C5 C6 O3 172.2(8) . .
C9 O3 C6 C7 -138.0(10) . .
C9 O3 C6 C5 48.2(13) . .
C5 C6 C7 C8 -0.2(17) . .
O3 C6 C7 C8 -174.0(10) . .
C4 C3 C8 C7 -0.3(16) . .
C1 C3 C8 C7 178.3(10) . .
C6 C7 C8 C3 1.1(18) . .
C6 O3 C9 C11 -139.3(9) . .
C6 O3 C9 C10 44.8(12) . .
C11 C9 C10 C11 -0.3(15) . 5_666
O3 C9 C10 C11 175.4(8) . 5_666
C10 C9 C11 C10 0.3(15) . 5_666
O3 C9 C11 C10 -175.6(8) . 5_666
C16 N1 C12 C13 -1.2(11) . .
Cd1 N1 C12 C13 179.8(6) . .
N1 C12 C13 C14 0.9(12) . .
C12 C13 C14 C15 -0.2(11) . .
C12 C13 C14 C14 -179.7(9) . 7_665
C13 C14 C15 C16 -0.2(11) . .
C14 C14 C15 C16 179.3(9) 7_665 .
C12 N1 C16 C15 0.7(11) . .
Cd1 N1 C16 C15 179.8(6) . .
C14 C15 C16 N1 0.0(12) . .
C21 N2 C17 C18 -1.4(13) . .
Cd1 N2 C17 C18 175.6(7) . .
N2 C17 C18 C19 0.5(14) . .
C17 C18 C19 C20 1.2(12) . .
C17 C18 C19 C19 -177.3(9) . 5_655
C18 C19 C20 C21 -1.9(12) . .
C19 C19 C20 C21 176.6(9) 5_655 .
C17 N2 C21 C20 0.7(12) . .
Cd1 N2 C21 C20 -175.9(6) . .
C19 C20 C21 N2 1.0(13) . .
