#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/76/1517621.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_1517621
loop_
_publ_author_name
'Mohd. R. Razali'
'Aron Urbatsch'
'Glen B. Deacon'
'Stuart R. Batten'
_publ_section_title
;
 Coordination polymers of transition metals derived from the in situ
 nucleophilic addition of alcohols to dicyanonitrosomethanide
 [C(CN)2(NO)]-
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              120
_journal_page_last               126
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C26 H24 Cu2 N14 O8'
_chemical_formula_sum            'C26 H24 Cu2 N14 O8'
_chemical_formula_weight         787.67
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.652(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4005(19)
_cell_length_b                   15.4356(19)
_cell_length_c                   13.3294(17)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.454
_cell_volume                     3165.2(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.93036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.396
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0106(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.455
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2784
_reflns_number_gt                5805
_reflns_number_total             7118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-120-126-4.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1517621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Cu2 Cu 1.0000 1.24307(11) 0.5000 0.0252(5) Uani 1 2 d S
Cu3 Cu 1.0000 0.50146(10) 0.5000 0.0247(5) Uani 1 2 d S
N12 N 1.0000 0.6461(8) 0.5000 0.030(3) Uani 1 2 d S
O8 O 0.7338(5) 0.5202(6) 0.4713(7) 0.043(2) Uani 1 1 d .
N8 N 0.9292(6) 1.2463(7) 0.6219(7) 0.0323(19) Uani 1 1 d .
N13 N 0.9293(5) 0.4924(5) 0.6202(6) 0.0225(16) Uani 1 1 d .
C21 C 1.0000 0.8272(10) 0.5000 0.028(3) Uani 1 2 d S
C14 C 0.8458(7) 1.2592(6) 0.6007(8) 0.025(2) Uani 1 1 d .
C20 C 1.0000 0.9218(7) 0.5000 0.020(3) Uani 1 2 d S
N10 N 0.8851(6) 1.2642(6) 0.4311(7) 0.0293(19) Uani 1 1 d .
H10 H 0.8775 1.2715 0.3658 0.035 Uiso 1 1 calc R
O7 O 0.9572(5) 0.4885(6) 0.7092(6) 0.039(2) Uani 1 1 d .
O5 O 0.9576(5) 1.2349(6) 0.7112(6) 0.0369(19) Uani 1 1 d .
C16 C 0.8240(7) 1.2662(6) 0.4908(8) 0.026(2) Uani 1 1 d .
N11 N 1.0000 1.1033(9) 0.5000 0.026(3) Uani 1 2 d S
N15 N 0.8829(6) 0.4981(5) 0.4292(6) 0.0235(16) Uani 1 1 d .
H15 H 0.8749 0.4908 0.3639 0.028 Uiso 1 1 calc R
N14 N 0.7304(7) 0.5340(8) 0.7227(7) 0.042(2) Uani 1 1 d .
C23 C 0.9763(7) 0.6898(8) 0.4179(9) 0.034(2) Uani 1 1 d .
H23 H 0.9605 0.6584 0.3586 0.040 Uiso 1 1 calc R
C24 C 0.8473(7) 0.5054(7) 0.5948(8) 0.028(2) Uani 1 1 d .
C22 C 0.9737(7) 0.7807(8) 0.4146(8) 0.030(2) Uani 1 1 d .
H22 H 0.9542 0.8099 0.3550 0.036 Uiso 1 1 calc R
C15 C 0.7803(7) 1.2643(8) 0.6699(8) 0.034(2) Uani 1 1 d .
C25 C 0.7818(7) 0.5198(9) 0.6657(8) 0.034(3) Uani 1 1 d .
C26 C 0.8214(7) 0.5076(6) 0.4884(9) 0.027(2) Uani 1 1 d .
N9 N 0.7299(6) 1.2705(7) 0.7281(7) 0.037(2) Uani 1 1 d .
C19 C 0.9507(8) 0.9677(8) 0.4314(9) 0.034(2) Uani 1 1 d .
H19 H 0.9140 0.9381 0.3835 0.040 Uiso 1 1 calc R
C18 C 0.9538(8) 1.0566(7) 0.4313(8) 0.031(2) Uani 1 1 d .
H18 H 0.9215 1.0867 0.3798 0.037 Uiso 1 1 calc R
Cu1 Cu 0.87598(8) 0.63645(8) 0.00557(9) 0.0233(3) Uani 1 1 d .
O4 O 0.8946(5) 0.3767(5) -0.0242(6) 0.0311(16) Uani 1 1 d .
O2 O 0.8794(6) 0.8960(5) 0.0247(6) 0.0335(19) Uani 1 1 d .
N7 N 0.7283(5) 0.6366(6) 0.0000(6) 0.0264(16) Uani 1 1 d .
O1 O 0.9169(6) 0.6811(5) -0.1995(6) 0.0377(18) Uani 1 1 d .
N3 N 0.8759(6) 0.7521(5) 0.0726(7) 0.031(2) Uani 1 1 d .
H3 H 0.8700 0.7600 0.1373 0.037 Uiso 1 1 calc R
N6 N 0.8955(6) 0.5245(6) -0.0615(7) 0.0289(18) Uani 1 1 d .
H6 H 0.9072 0.5194 -0.1252 0.035 Uiso 1 1 calc R
C3 C 0.8851(7) 0.8109(7) 0.0117(8) 0.026(2) Uani 1 1 d .
O3 O 0.8683(6) 0.5805(6) 0.2195(6) 0.040(2) Uani 1 1 d .
N1 N 0.9035(6) 0.7080(6) -0.1133(7) 0.033(2) Uani 1 1 d .
C2 C 0.9196(7) 0.8577(8) -0.1633(9) 0.035(3) Uani 1 1 d .
C11 C 0.5459(7) 0.6401(7) 0.0005(7) 0.029(2) Uani 1 1 d .
C9 C 0.6798(8) 0.6650(7) -0.0799(8) 0.033(2) Uani 1 1 d .
H9 H 0.7085 0.6843 -0.1374 0.040 Uiso 1 1 calc R
N4 N 0.8788(6) 0.5604(6) 0.1307(6) 0.0263(18) Uani 1 1 d .
C1 C 0.9018(7) 0.7928(6) -0.0923(8) 0.030(2) Uani 1 1 d .
N2 N 0.9309(8) 0.9079(8) -0.2221(8) 0.042(2) Uani 1 1 d .
C10 C 0.5911(8) 0.6673(7) -0.0818(9) 0.033(2) Uani 1 1 d .
H10A H 0.5598 0.6877 -0.1402 0.040 Uiso 1 1 calc R
C4 C 0.8545(10) 0.9264(8) 0.1259(10) 0.045(3) Uani 1 1 d .
H4A H 0.7991 0.9001 0.1423 0.067 Uiso 1 1 calc R
H4B H 0.8486 0.9896 0.1253 0.067 Uiso 1 1 calc R
H4C H 0.8996 0.9095 0.1764 0.067 Uiso 1 1 calc R
C8 C 0.9036(9) 0.3517(7) -0.1272(9) 0.037(3) Uani 1 1 d .
H8A H 0.8513 0.3684 -0.1671 0.055 Uiso 1 1 calc R
H8B H 0.9115 0.2888 -0.1310 0.055 Uiso 1 1 calc R
H8C H 0.9543 0.3808 -0.1536 0.055 Uiso 1 1 calc R
N5 N 0.8538(7) 0.3559(8) 0.2262(8) 0.044(3) Uani 1 1 d .
C7 C 0.8894(7) 0.4609(8) -0.0023(7) 0.028(2) Uani 1 1 d .
C5 C 0.8786(6) 0.4771(7) 0.1036(8) 0.028(2) Uani 1 1 d .
C13 C 0.6862(8) 0.6100(8) 0.0812(9) 0.038(3) Uani 1 1 d .
H13 H 0.7192 0.5898 0.1385 0.046 Uiso 1 1 calc R
C6 C 0.8670(8) 0.4092(8) 0.1730(8) 0.034(2) Uani 1 1 d .
O6 O 0.7365(5) 1.2736(6) 0.4733(6) 0.038(2) Uani 1 1 d .
C12 C 0.5992(7) 0.6111(7) 0.0833(9) 0.034(2) Uani 1 1 d .
H12 H 0.5725 0.5918 0.1422 0.041 Uiso 1 1 calc R
C27 C 0.7114(8) 0.5276(11) 0.3623(9) 0.045(3) Uani 1 1 d .
H27A H 0.7276 0.5853 0.3387 0.068 Uiso 1 1 calc R
H27B H 0.6487 0.5191 0.3502 0.068 Uiso 1 1 calc R
H27C H 0.7430 0.4834 0.3258 0.068 Uiso 1 1 calc R
C17 C 0.7096(8) 1.2708(11) 0.3712(10) 0.051(4) Uani 1 1 d .
H17A H 0.7395 1.2234 0.3383 0.077 Uiso 1 1 calc R
H17B H 0.7238 1.3259 0.3392 0.077 Uiso 1 1 calc R
H17C H 0.6466 1.2613 0.3649 0.077 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'
Cu Cu 0.3201 1.2651 '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
N10 Cu2 N10 161.0(5) . 2_756
N10 Cu2 N8 82.1(4) . .
N10 Cu2 N8 97.4(4) 2_756 .
N10 Cu2 N8 97.4(4) . 2_756
N10 Cu2 N8 82.1(4) 2_756 2_756
N8 Cu2 N8 177.1(6) . 2_756
N10 Cu2 N11 99.5(3) . .
N10 Cu2 N11 99.5(3) 2_756 .
N8 Cu2 N11 91.5(3) . .
N8 Cu2 N11 91.5(3) 2_756 .
N13 Cu3 N13 171.9(5) . 2_756
N13 Cu3 N15 97.7(3) . 2_756
N13 Cu3 N15 82.1(3) 2_756 2_756
N13 Cu3 N15 82.1(3) . .
N13 Cu3 N15 97.7(3) 2_756 .
N15 Cu3 N15 177.0(5) 2_756 .
N13 Cu3 N12 94.0(2) . .
N13 Cu3 N12 94.0(2) 2_756 .
N15 Cu3 N12 91.5(2) 2_756 .
N15 Cu3 N12 91.5(2) . .
C23 N12 C23 118.5(14) 2_756 .
C23 N12 Cu3 120.7(7) 2_756 .
C23 N12 Cu3 120.7(7) . .
C26 O8 C27 110.9(10) . .
O5 N8 C14 121.0(9) . .
O5 N8 Cu2 125.8(7) . .
C14 N8 Cu2 113.2(7) . .
O7 N13 C24 122.8(9) . .
O7 N13 Cu3 126.5(7) . .
C24 N13 Cu3 109.9(7) . .
C22 C21 C22 117.8(15) 2_756 .
C22 C21 C20 121.1(7) 2_756 .
C22 C21 C20 121.1(7) . .
N8 C14 C15 126.4(10) . .
N8 C14 C16 113.2(9) . .
C15 C14 C16 120.4(10) . .
C19 C20 C19 117.2(13) 2_756 .
C19 C20 C21 121.4(6) 2_756 .
C19 C20 C21 121.4(6) . .
C16 N10 Cu2 112.8(8) . .
C16 N10 H10 123.6 . .
Cu2 N10 H10 123.6 . .
N10 C16 O6 131.0(10) . .
N10 C16 C14 118.5(10) . .
O6 C16 C14 110.5(9) . .
C18 N11 C18 115.1(13) . 2_756
C18 N11 Cu2 122.5(7) . .
C18 N11 Cu2 122.5(7) 2_756 .
C26 N15 Cu3 112.8(7) . .
C26 N15 H15 123.6 . .
Cu3 N15 H15 123.6 . .
N12 C23 C22 122.9(11) . .
N12 C23 H23 118.6 . .
C22 C23 H23 118.6 . .
N13 C24 C25 123.7(10) . .
N13 C24 C26 118.3(10) . .
C25 C24 C26 118.0(10) . .
C21 C22 C23 118.9(11) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
N9 C15 C14 177.1(12) . .
N14 C25 C24 177.7(14) . .
N15 C26 O8 132.1(11) . .
N15 C26 C24 115.1(9) . .
O8 C26 C24 112.8(10) . .
C20 C19 C18 120.2(10) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.9 . .
N11 C18 C19 123.6(10) . .
N11 C18 H18 118.2 . .
C19 C18 H18 118.2 . .
N6 Cu1 N1 94.8(4) . .
N6 Cu1 N3 171.2(4) . .
N1 Cu1 N3 82.2(4) . .
N6 Cu1 N4 82.4(3) . .
N1 Cu1 N4 166.5(4) . .
N3 Cu1 N4 98.6(4) . .
N6 Cu1 N7 99.2(4) . .
N1 Cu1 N7 102.9(4) . .
N3 Cu1 N7 89.6(3) . .
N4 Cu1 N7 90.6(3) . .
C7 O4 C8 118.7(8) . .
C3 O2 C4 116.7(9) . .
C9 N7 C13 117.6(9) . .
C9 N7 Cu1 123.0(7) . .
C13 N7 Cu1 119.4(7) . .
C3 N3 Cu1 111.2(8) . .
C3 N3 H3 124.4 . .
Cu1 N3 H3 124.4 . .
C7 N6 Cu1 112.3(8) . .
C7 N6 H6 123.9 . .
Cu1 N6 H6 123.9 . .
N3 C3 O2 129.3(10) . .
N3 C3 C1 121.4(10) . .
O2 C3 C1 109.3(9) . .
O1 N1 C1 121.7(10) . .
O1 N1 Cu1 126.7(7) . .
C1 N1 Cu1 111.6(8) . .
N2 C2 C1 177.1(12) . .
C10 C11 C11 121.9(11) . 2_655
C10 C11 C12 114.6(10) . .
C11 C11 C12 123.4(12) 2_655 .
N7 C9 C10 122.8(10) . .
N7 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
O3 N4 C5 119.9(9) . .
O3 N4 Cu1 129.6(7) . .
C5 N4 Cu1 109.5(7) . .
N1 C1 C2 123.1(10) . .
N1 C1 C3 113.3(10) . .
C2 C1 C3 123.6(9) . .
C9 C10 C11 120.9(10) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
O2 C4 H4A 109.5 . .
O2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O4 C8 H8A 109.5 . .
O4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N6 C7 O4 127.7(10) . .
N6 C7 C5 119.2(10) . .
O4 C7 C5 113.1(9) . .
N4 C5 C6 122.4(10) . .
N4 C5 C7 115.5(10) . .
C6 C5 C7 122.2(10) . .
C12 C13 N7 122.0(10) . .
C12 C13 H13 119.0 . .
N7 C13 H13 119.0 . .
N5 C6 C5 176.8(12) . .
C16 O6 C17 114.1(9) . .
C13 C12 C11 122.0(12) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
O8 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O6 C17 H17A 109.5 . .
O6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N10 1.983(9) .
Cu2 N10 1.983(9) 2_756
Cu2 N8 1.999(10) .
Cu2 N8 1.999(10) 2_756
Cu2 N11 2.157(14) .
Cu3 N13 1.984(8) .
Cu3 N13 1.984(8) 2_756
Cu3 N15 1.997(9) 2_756
Cu3 N15 1.997(9) .
Cu3 N12 2.232(13) .
N12 C23 1.323(14) 2_756
N12 C23 1.323(14) .
O8 C26 1.370(13) .
O8 C27 1.483(15) .
N8 O5 1.261(11) .
N8 C14 1.317(14) .
N13 O7 1.244(11) .
N13 C24 1.307(14) .
C21 C22 1.390(14) 2_756
C21 C22 1.390(14) .
C21 C20 1.460(18) .
C14 C15 1.399(16) .
C14 C16 1.492(14) .
C20 C19 1.360(13) 2_756
C20 C19 1.360(13) .
N10 C16 1.260(15) .
N10 H10 0.8800 .
C16 O6 1.362(14) .
N11 C18 1.343(13) .
N11 C18 1.343(13) 2_756
N15 C26 1.270(14) .
N15 H15 0.8800 .
N14 C25 1.144(16) .
C23 C22 1.403(17) .
C23 H23 0.9500 .
C24 C25 1.431(15) .
C24 C26 1.456(15) .
C22 H22 0.9500 .
C15 N9 1.127(15) .
C19 C18 1.373(17) .
C19 H19 0.9500 .
C18 H18 0.9500 .
Cu1 N6 1.974(10) .
Cu1 N1 1.993(10) .
Cu1 N3 1.997(8) .
Cu1 N4 2.038(9) .
Cu1 N7 2.272(7) .
O4 C7 1.336(15) .
O4 C8 1.438(13) .
O2 C3 1.329(13) .
O2 C4 1.495(14) .
N7 C9 1.345(13) .
N7 C13 1.351(15) .
O1 N1 1.248(12) .
N3 C3 1.229(14) .
N3 H3 0.8800 .
N6 C7 1.266(14) .
N6 H6 0.8800 .
C3 C1 1.448(15) .
O3 N4 1.241(12) .
N1 C1 1.339(14) .
C2 N2 1.123(17) .
C2 C1 1.413(18) .
C11 C10 1.392(16) .
C11 C11 1.41(2) 2_655
C11 C12 1.417(14) .
C9 C10 1.367(17) .
C9 H9 0.9500 .
N4 C5 1.336(14) .
C10 H10A 0.9500 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
N5 C6 1.111(16) .
C7 C5 1.450(14) .
C5 C6 1.414(17) .
C13 C12 1.342(17) .
C13 H13 0.9500 .
O6 C17 1.405(15) .
C12 H12 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
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
N15 H15 O3 0.88 2.37 3.070(11) 136.6 .
N10 H10 N5 0.88 2.29 3.094(14) 152.4 1_565
N6 H6 O7 0.88 2.42 3.290(13) 170.6 1_554
N3 H3 N9 0.88 2.42 3.193(14) 146.4 4_646
