#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052436.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_7052436
loop_
_publ_author_name
'Luminita Toma'
'Rodrigue Lescouëzec'
'Jacqueline Vaissermann'
'Patrick Herson'
'Valérie Marvaud'
'Francesc Lloret'
'Miguel Julve'
_publ_section_title
;
 [CrIII(L)(CN)4]-: a new building block in designing cyanide-bridged
 4,2-ribbon-like chains {[CrIII(L)(CN)4]2Mn(H2O)2}·nH2O [L =
 2-aminomethylpyridine (n = 6) and 1,10-phenanthroline (n = 4)]
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              210
_journal_paper_doi               10.1039/b413473g
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' (C24 H20 P1)+, (C10 H8 Cr1 N6)-, H2O'
_chemical_formula_sum            'C34 H30 Cr N6 O P'
_chemical_formula_weight         621.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             04-16-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                94.42(1)
_cell_angle_beta                 93.37(5)
_cell_angle_gamma                92.69(4)
_cell_formula_units_Z            2
_cell_length_a                   8.723(7)
_cell_length_b                   13.581(2)
_cell_length_c                   13.656(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     1608.0(14)
_computing_cell_refinement
;
Cad4 Express, (Straver, 1992)
;
_computing_data_collection
;
Cad4 Express, (Straver, 1992)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Enraf-Nonius Mach3
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8232
_diffrn_reflns_theta_full        27.972
_diffrn_reflns_theta_max         27.972
_diffrn_reflns_theta_min         1.499
_diffrn_standards_decay_%        8.78
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       ' parallelepiped '
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9488
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000234
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
11.7 -2.02 9.96
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0757
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0591
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4483
_reflns_number_total             7731
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b413473g.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1608(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C34 H30 Cr1 N6 O1 P1 '
_cod_database_code               7052436
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0527
_reflns_number_all               7731
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 0.46812(5) 0.20093(3) 0.89967(3) 0.0336 1.0000 Uani . . . . . .
N1 N 0.6635(4) 0.4065(2) 0.9475(2) 0.0550 1.0000 Uani . . . . . .
N2 N 0.7607(4) 0.0995(2) 0.8139(3) 0.0685 1.0000 Uani . . . . . .
N3 N 0.3742(4) 0.2698(2) 0.6852(2) 0.0618 1.0000 Uani . . . . . .
N4 N 0.5787(5) 0.1266(2) 1.1090(2) 0.0702 1.0000 Uani . . . . . .
N11 N 0.3153(3) 0.07759(17) 0.87154(19) 0.0444 1.0000 Uani . . . . . .
N12 N 0.2716(3) 0.25457(16) 0.95977(17) 0.0394 1.0000 Uani . . . . . .
C1 C 0.5953(3) 0.3322(2) 0.93153(19) 0.0381 1.0000 Uani . . . . . .
C2 C 0.6537(4) 0.1341(2) 0.8424(2) 0.0445 1.0000 Uani . . . . . .
C3 C 0.4057(4) 0.2470(2) 0.7620(2) 0.0424 1.0000 Uani . . . . . .
C4 C 0.5383(4) 0.1537(2) 1.0355(2) 0.0437 1.0000 Uani . . . . . .
C11 C 0.1968(4) 0.0803(2) 0.9448(3) 0.0523 1.0000 Uani . . . . . .
C12 C 0.1594(4) 0.1853(2) 0.9708(2) 0.0443 1.0000 Uani . . . . . .
C13 C 0.0206(4) 0.2113(3) 1.0062(3) 0.0581 1.0000 Uani . . . . . .
C14 C -0.0028(4) 0.3095(3) 1.0322(3) 0.0646 1.0000 Uani . . . . . .
C15 C 0.1129(4) 0.3790(3) 1.0222(3) 0.0564 1.0000 Uani . . . . . .
C16 C 0.2484(4) 0.3503(2) 0.9858(2) 0.0466 1.0000 Uani . . . . . .
P1 P 0.15780(8) 0.73574(5) 0.57696(5) 0.0357 1.0000 Uani . . . . . .
C21 C -0.0119(3) 0.7466(2) 0.6438(2) 0.0432 1.0000 Uani . . . . . .
C22 C -0.0561(4) 0.8380(3) 0.6815(2) 0.0534 1.0000 Uani . . . . . .
C23 C -0.1851(5) 0.8424(3) 0.7380(3) 0.0688 1.0000 Uani . . . . . .
C24 C -0.2640(4) 0.7570(4) 0.7558(3) 0.0721 1.0000 Uani . . . . . .
C25 C -0.2200(5) 0.6661(4) 0.7198(3) 0.0723 1.0000 Uani . . . . . .
C26 C -0.0928(4) 0.6604(3) 0.6644(3) 0.0587 1.0000 Uani . . . . . .
C31 C 0.2523(3) 0.8550(2) 0.5761(2) 0.0402 1.0000 Uani . . . . . .
C32 C 0.1944(4) 0.9196(3) 0.5095(3) 0.0566 1.0000 Uani . . . . . .
C33 C 0.2595(5) 1.0138(3) 0.5120(3) 0.0708 1.0000 Uani . . . . . .
C34 C 0.3779(6) 1.0449(3) 0.5793(3) 0.0735 1.0000 Uani . . . . . .
C35 C 0.4372(5) 0.9818(3) 0.6436(3) 0.0695 1.0000 Uani . . . . . .
C36 C 0.3736(4) 0.8860(2) 0.6428(2) 0.0520 1.0000 Uani . . . . . .
C41 C 0.1178(3) 0.6885(2) 0.45149(19) 0.0384 1.0000 Uani . . . . . .
C42 C 0.2383(4) 0.6918(2) 0.3895(2) 0.0478 1.0000 Uani . . . . . .
C43 C 0.2160(4) 0.6552(3) 0.2926(2) 0.0555 1.0000 Uani . . . . . .
C44 C 0.0735(5) 0.6167(3) 0.2562(2) 0.0595 1.0000 Uani . . . . . .
C45 C -0.0482(5) 0.6147(3) 0.3160(3) 0.0663 1.0000 Uani . . . . . .
C46 C -0.0261(4) 0.6511(3) 0.4149(2) 0.0530 1.0000 Uani . . . . . .
C51 C 0.2733(3) 0.6512(2) 0.6400(2) 0.0374 1.0000 Uani . . . . . .
C52 C 0.3358(4) 0.5712(2) 0.5907(2) 0.0458 1.0000 Uani . . . . . .
C53 C 0.4169(4) 0.5052(2) 0.6428(3) 0.0564 1.0000 Uani . . . . . .
C54 C 0.4362(4) 0.5193(3) 0.7440(3) 0.0565 1.0000 Uani . . . . . .
C55 C 0.3764(4) 0.5991(3) 0.7933(2) 0.0557 1.0000 Uani . . . . . .
C56 C 0.2934(4) 0.6652(2) 0.7418(2) 0.0486 1.0000 Uani . . . . . .
O1 O 0.9468(3) 0.8941(3) 0.2794(2) 0.0792 1.0000 Uani . . . . . .
H111 H 0.2348 0.0503 1.0048 0.079(3) 1.0000 Uiso . . . . . .
H112 H 0.1006 0.0422 0.9155 0.079(3) 1.0000 Uiso . . . . . .
H131 H -0.0608 0.1597 1.0144 0.079(3) 1.0000 Uiso . . . . . .
H141 H -0.1035 0.3282 1.0574 0.079(3) 1.0000 Uiso . . . . . .
H151 H 0.0996 0.4510 1.0419 0.079(3) 1.0000 Uiso . . . . . .
H161 H 0.3320 0.4017 0.9779 0.079(3) 1.0000 Uiso . . . . . .
H221 H 0.0047 0.9001 0.6691 0.079(3) 1.0000 Uiso . . . . . .
H231 H -0.2199 0.9078 0.7644 0.079(3) 1.0000 Uiso . . . . . .
H241 H -0.3536 0.7606 0.7969 0.079(3) 1.0000 Uiso . . . . . .
H251 H -0.2785 0.6049 0.7340 0.079(3) 1.0000 Uiso . . . . . .
H261 H -0.0610 0.5946 0.6364 0.079(3) 1.0000 Uiso . . . . . .
H321 H 0.1063 0.8974 0.4612 0.079(3) 1.0000 Uiso . . . . . .
H331 H 0.2238 1.0604 0.4645 0.079(3) 1.0000 Uiso . . . . . .
H341 H 0.4203 1.1148 0.5823 0.079(3) 1.0000 Uiso . . . . . .
H351 H 0.5247 1.0051 0.6916 0.079(3) 1.0000 Uiso . . . . . .
H361 H 0.4162 0.8395 0.6905 0.079(3) 1.0000 Uiso . . . . . .
H421 H 0.3413 0.7203 0.4150 0.079(3) 1.0000 Uiso . . . . . .
H431 H 0.3039 0.6568 0.2492 0.079(3) 1.0000 Uiso . . . . . .
H441 H 0.0583 0.5900 0.1859 0.079(3) 1.0000 Uiso . . . . . .
H451 H -0.1500 0.5880 0.2894 0.079(3) 1.0000 Uiso . . . . . .
H461 H -0.1146 0.6488 0.4580 0.079(3) 1.0000 Uiso . . . . . .
H521 H 0.3254 0.5620 0.5174 0.079(3) 1.0000 Uiso . . . . . .
H531 H 0.4592 0.4469 0.6070 0.079(3) 1.0000 Uiso . . . . . .
H541 H 0.4936 0.4712 0.7816 0.079(3) 1.0000 Uiso . . . . . .
H551 H 0.3938 0.6098 0.8666 0.079(3) 1.0000 Uiso . . . . . .
H561 H 0.2481 0.7225 0.7779 0.079(3) 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cr  ' 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 . Cr1 . C3 . 177.92(12) yes
C4 . Cr1 . C2 . 88.13(12) yes
C3 . Cr1 . C2 . 89.86(12) yes
C4 . Cr1 . C1 . 90.59(11) yes
C3 . Cr1 . C1 . 88.92(11) yes
C2 . Cr1 . C1 . 91.40(11) yes
C4 . Cr1 . N12 . 89.64(11) yes
C3 . Cr1 . N12 . 92.41(11) yes
C2 . Cr1 . N12 . 174.33(11) yes
C1 . Cr1 . N12 . 93.84(10) yes
C4 . Cr1 . N11 . 90.89(11) yes
C3 . Cr1 . N11 . 89.83(11) yes
C2 . Cr1 . N11 . 95.61(11) yes
C1 . Cr1 . N11 . 172.88(10) yes
N12 . Cr1 . N11 . 79.21(10) yes
C11 . N11 . Cr1 . 109.66(18) yes
C16 . N12 . C12 . 119.2(3) yes
C16 . N12 . Cr1 . 125.8(2) yes
C12 . N12 . Cr1 . 115.01(19) yes
N1 . C1 . Cr1 . 178.2(3) yes
N2 . C2 . Cr1 . 176.9(3) yes
N3 . C3 . Cr1 . 177.7(3) yes
N4 . C4 . Cr1 . 178.6(3) yes
H112 . C11 . H111 . 109.602 no
H112 . C11 . C12 . 108.902 no
H111 . C11 . C12 . 109.536 no
H112 . C11 . N11 . 109.195 no
H111 . C11 . N11 . 109.981 no
C12 . C11 . N11 . 109.6(2) yes
C13 . C12 . N12 . 120.9(3) yes
C13 . C12 . C11 . 123.1(3) yes
N12 . C12 . C11 . 116.0(3) yes
H131 . C13 . C14 . 120.149 no
H131 . C13 . C12 . 120.253 no
C14 . C13 . C12 . 119.6(3) yes
H141 . C14 . C15 . 121.628 no
H141 . C14 . C13 . 119.444 no
C15 . C14 . C13 . 118.9(3) yes
H151 . C15 . C16 . 119.738 no
H151 . C15 . C14 . 120.528 no
C16 . C15 . C14 . 119.7(3) yes
H161 . C16 . N12 . 119.150 no
H161 . C16 . C15 . 119.244 no
N12 . C16 . C15 . 121.6(3) yes
C51 . P1 . C41 . 109.38(13) yes
C51 . P1 . C31 . 112.37(13) yes
C41 . P1 . C31 . 107.48(13) yes
C51 . P1 . C21 . 105.69(13) yes
C41 . P1 . C21 . 112.94(14) yes
C31 . P1 . C21 . 109.07(14) yes
C26 . C21 . C22 . 120.0(3) yes
C26 . C21 . P1 . 118.6(2) yes
C22 . C21 . P1 . 121.2(2) yes
H221 . C22 . C23 . 120.645 no
H221 . C22 . C21 . 120.227 no
C23 . C22 . C21 . 119.1(3) yes
H231 . C23 . C24 . 120.171 no
H231 . C23 . C22 . 120.098 no
C24 . C23 . C22 . 119.7(3) yes
H241 . C24 . C25 . 119.177 no
H241 . C24 . C23 . 119.237 no
C25 . C24 . C23 . 121.6(3) yes
H251 . C25 . C26 . 120.229 no
H251 . C25 . C24 . 120.287 no
C26 . C25 . C24 . 119.5(4) yes
H261 . C26 . C25 . 120.182 no
H261 . C26 . C21 . 119.721 no
C25 . C26 . C21 . 120.0(4) yes
C36 . C31 . C32 . 120.3(3) yes
C36 . C31 . P1 . 121.5(2) yes
C32 . C31 . P1 . 118.1(2) yes
H321 . C32 . C33 . 120.603 no
H321 . C32 . C31 . 120.450 no
C33 . C32 . C31 . 118.9(4) yes
H331 . C33 . C34 . 118.317 no
H331 . C33 . C32 . 120.955 no
C34 . C33 . C32 . 120.7(4) yes
H341 . C34 . C35 . 119.540 no
H341 . C34 . C33 . 119.630 no
C35 . C34 . C33 . 120.8(3) yes
H351 . C35 . C36 . 120.312 no
H351 . C35 . C34 . 119.994 no
C36 . C35 . C34 . 119.7(4) yes
H361 . C36 . C31 . 120.495 no
H361 . C36 . C35 . 119.951 no
C31 . C36 . C35 . 119.6(3) yes
C46 . C41 . C42 . 119.8(3) yes
C46 . C41 . P1 . 122.9(2) yes
C42 . C41 . P1 . 117.3(2) yes
H421 . C42 . C43 . 119.678 no
H421 . C42 . C41 . 120.107 no
C43 . C42 . C41 . 120.2(3) yes
H431 . C43 . C44 . 120.428 no
H431 . C43 . C42 . 119.418 no
C44 . C43 . C42 . 120.2(3) yes
H441 . C44 . C45 . 119.836 no
H441 . C44 . C43 . 119.709 no
C45 . C44 . C43 . 120.5(3) yes
H451 . C45 . C46 . 120.157 no
H451 . C45 . C44 . 120.107 no
C46 . C45 . C44 . 119.7(3) yes
H461 . C46 . C41 . 121.087 no
H461 . C46 . C45 . 119.287 no
C41 . C46 . C45 . 119.6(3) yes
C56 . C51 . C52 . 119.8(3) yes
C56 . C51 . P1 . 118.1(2) yes
C52 . C51 . P1 . 122.1(2) yes
H521 . C52 . C53 . 119.632 no
H521 . C52 . C51 . 120.317 no
C53 . C52 . C51 . 120.0(3) yes
H531 . C53 . C54 . 120.394 no
H531 . C53 . C52 . 119.624 no
C54 . C53 . C52 . 120.0(3) yes
H541 . C54 . C55 . 119.675 no
H541 . C54 . C53 . 119.966 no
C55 . C54 . C53 . 120.4(3) yes
H551 . C55 . C56 . 120.181 no
H551 . C55 . C54 . 119.708 no
C56 . C55 . C54 . 120.1(3) yes
H561 . C56 . C55 . 120.042 no
H561 . C56 . C51 . 120.184 no
C55 . C56 . C51 . 119.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 . C4 . 2.077(3) yes
Cr1 . C3 . 2.077(3) yes
Cr1 . C2 . 2.058(3) yes
Cr1 . C1 . 2.058(3) yes
Cr1 . N12 . 2.082(2) yes
Cr1 . N11 . 2.088(2) yes
N1 . C1 . 1.146(4) yes
N2 . C2 . 1.139(4) yes
N3 . C3 . 1.139(4) yes
N4 . C4 . 1.138(4) yes
N11 . C11 . 1.480(4) yes
N12 . C16 . 1.349(4) yes
N12 . C12 . 1.349(4) yes
C11 . H112 . 1.009 no
C11 . H111 . 0.989 no
C11 . C12 . 1.498(5) yes
C12 . C13 . 1.381(5) yes
C13 . H131 . 0.991 no
C13 . C14 . 1.381(6) yes
C14 . H141 . 0.998 no
C14 . C15 . 1.369(6) yes
C15 . H151 . 1.009 no
C15 . C16 . 1.370(5) yes
C16 . H161 . 1.002 no
P1 . C51 . 1.798(3) yes
P1 . C41 . 1.791(3) yes
P1 . C31 . 1.784(3) yes
P1 . C21 . 1.790(3) yes
C21 . C26 . 1.394(5) yes
C21 . C22 . 1.388(4) yes
C22 . H221 . 1.005 no
C22 . C23 . 1.403(5) yes
C23 . H231 . 1.000 no
C23 . C24 . 1.365(7) yes
C24 . H241 . 0.990 no
C24 . C25 . 1.374(7) yes
C25 . H251 . 0.993 no
C25 . C26 . 1.381(5) yes
C26 . H261 . 1.002 no
C31 . C36 . 1.382(4) yes
C31 . C32 . 1.400(4) yes
C32 . H321 . 1.002 no
C32 . C33 . 1.373(5) yes
C33 . H331 . 0.988 no
C33 . C34 . 1.369(7) yes
C34 . H341 . 1.000 no
C34 . C35 . 1.371(7) yes
C35 . H351 . 0.999 no
C35 . C36 . 1.389(5) yes
C36 . H361 . 1.008 no
C41 . C46 . 1.382(4) yes
C41 . C42 . 1.390(4) yes
C42 . H421 . 0.994 no
C42 . C43 . 1.376(4) yes
C43 . H431 . 0.997 no
C43 . C44 . 1.376(5) yes
C44 . H441 . 0.998 no
C44 . C45 . 1.377(6) yes
C45 . H451 . 0.983 no
C45 . C46 . 1.401(5) yes
C46 . H461 . 0.999 no
C51 . C56 . 1.388(4) yes
C51 . C52 . 1.385(4) yes
C52 . H521 . 0.997 no
C52 . C53 . 1.382(5) yes
C53 . H531 . 0.995 no
C53 . C54 . 1.380(5) yes
C54 . H541 . 0.996 no
C54 . C55 . 1.373(5) yes
C55 . H551 . 1.001 no
C55 . C56 . 1.386(5) yes
C56 . H561 . 0.999 no
