#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/35/4343504.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_4343504
loop_
_publ_author_name
'Lannes, Anthony'
'Luneau, Dominique'
_publ_section_title
;
 New Family of Lanthanide-Based Complexes with Different Scorpionate-Type
 Ligands: A Rare Case Where Dysprosium and Ytterbium Analogues Display
 Single-Ion-Magnet Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6736
_journal_page_last               6743
_journal_paper_doi               10.1021/acs.inorgchem.5b00432
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C24 H28 B3 Ho N16), C H2 Cl2'
_chemical_formula_sum            'C49 H58 B6 Cl2 Ho2 N32'
_chemical_formula_weight         1560.84
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.442(5)
_cell_length_b                   17.306(5)
_cell_length_c                   14.691(5)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3418(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8561
_diffrn_reflns_theta_full        25.157
_diffrn_reflns_theta_max         29.252
_diffrn_reflns_theta_min         2.773
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.436
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details 'Flack (1983), 2083 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0004095
_refine_ls_shift/su_mean         0.0000118
_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: 
 3.35 -1.24 2.86 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0539
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0429
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -17
_reflns_number_gt                3264
_reflns_number_total             3916
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0370
_oxford_refine_ls_scale          0.2727(6)
_oxford_reflns_number_all        3908
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic5b00432_si_004.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4343504--4343508.cif.'
_cod_original_cell_volume        3417.5(20)
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_database_code               4343504
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   ( 208,X'S) H   (2081,X'S) 
RIDE C   ( 209,X'S) H   (2091,X'S) 
RIDE C   ( 210,X'S) H   (2101,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE B   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) 
RIDE C   ( 203,X'S) H   (2031,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) 
RIDE B   ( 206,X'S) H   (2061,X'S) 
RIDE C   ( 302,X'S) H   (3021,X'S) 
RIDE C   ( 303,X'S) H   (3031,X'S) 
RIDE C   ( 304,X'S) H   (3041,X'S) 
RIDE B   ( 306,X'S) H   (3061,X'S) H   (3062,X'S) 
RIDE C   ( 401,X'S) H   (4012,X'S) H   (4011,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
U(IJ)'S  0.0, 0.010000 = C(11) TO C(40) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
-x,y,z
-x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-y+1/2,z+1/2
-x,-y,z+1/2
-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N207 N 0.5000 0.0283(7) 0.7896(8) 0.0417 1.0000 Uani S T
C208 C 0.500000(7) -0.0483(10) 0.7653(12) 0.0489 1.0000 Uani S T
C209 C 0.500000(7) -0.0456(13) 0.6715(13) 0.0620 1.0000 Uani S T
C210 C 0.500000(7) 0.0270(9) 0.6439(11) 0.0461 1.0000 Uani S T
N211 N 0.5000 0.0754(4) 0.7237(13) 0.0524 1.0000 Uani S T
Ho1 Ho 0.5000 0.223038(17) 0.72681(14) 0.0376 1.0000 Uani S T
N101 N 0.3802(8) 0.1796(5) 0.6106(6) 0.0446 1.0000 Uani . .
C102 C 0.2942(5) 0.1432(4) 0.6217(5) 0.0544 1.0000 Uani . .
C103 C 0.2611(7) 0.1122(6) 0.5404(7) 0.0703 1.0000 Uani . .
C104 C 0.3324(7) 0.1328(5) 0.4780(6) 0.0540 1.0000 Uani . .
N105 N 0.4046(4) 0.1726(3) 0.5215(4) 0.0439 1.0000 Uani . .
B106 B 0.500000(7) 0.2083(7) 0.4810(9) 0.0543 1.0000 Uani S T
N107 N 0.5000 0.2956(5) 0.5019(6) 0.0485 1.0000 Uani S T
C108 C 0.500000(7) 0.3566(6) 0.4458(8) 0.0620 1.0000 Uani S T
C109 C 0.500000(7) 0.4217(6) 0.4972(9) 0.0703 1.0000 Uani S T
C110 C 0.500000(7) 0.3957(8) 0.5920(10) 0.0600 1.0000 Uani S T
N111 N 0.5000 0.3185(6) 0.5910(6) 0.0572 1.0000 Uani S T
N201 N 0.6157(8) 0.1723(6) 0.8458(6) 0.0462 1.0000 Uani . .
C202 C 0.7019(6) 0.2007(5) 0.8786(6) 0.0603 1.0000 Uani . .
C203 C 0.7341(7) 0.1566(7) 0.9508(7) 0.0757 1.0000 Uani . .
C204 C 0.6649(7) 0.1008(6) 0.9617(6) 0.0566 1.0000 Uani . .
N205 N 0.5939(4) 0.1105(3) 0.9005(4) 0.0446 1.0000 Uani . .
B206 B 0.500000(7) 0.0620(7) 0.8873(6) 0.0455 1.0000 Uani S T
N301 N 0.6192(4) 0.3300(4) 0.7521(3) 0.0513 1.0000 Uani . .
C302 C 0.6998(6) 0.3571(5) 0.7129(11) 0.0735 1.0000 Uani . .
C303 C 0.7270(6) 0.4302(5) 0.7447(9) 0.0752 1.0000 Uani . .
C304 C 0.6574(7) 0.4416(5) 0.8114(7) 0.0656 1.0000 Uani . .
N305 N 0.5945(5) 0.3832(3) 0.8150(4) 0.0516 1.0000 Uani . .
B306 B 0.500000(6) 0.3704(11) 0.8773(11) 0.0550 1.0000 Uani S T
C401 C 0.500000(7) 0.3143(13) 0.1215(14) 0.0644 0.5000 Uani S T
Cl402 Cl 0.5000 0.4034(4) 0.1673(6) 0.1075 0.5000 Uani S T
Cl403 Cl 0.4514(10) 0.2498(5) 0.2009(6) 0.0944 0.2500 Uani . .
H2101 H 0.5000 0.0439 0.5834 0.0551 1.0000 Uiso RS .
H1021 H 0.2608 0.1389 0.6765 0.0647 1.0000 Uiso R .
H1031 H 0.2029 0.0837 0.5303 0.0840 1.0000 Uiso R .
H1041 H 0.3313 0.1218 0.4165 0.0652 1.0000 Uiso R .
H1101 H 0.5000 0.4273 0.6430 0.0718 1.0000 Uiso RS .
H2021 H 0.7347 0.2435 0.8552 0.0720 1.0000 Uiso R .
H2031 H 0.7910 0.1638 0.9853 0.0910 1.0000 Uiso R .
H2041 H 0.6675 0.0617 1.0049 0.0683 1.0000 Uiso R .
H3021 H 0.7352 0.3307 0.6690 0.0881 1.0000 Uiso R .
H3031 H 0.7781 0.4621 0.7260 0.0902 1.0000 Uiso R .
H3041 H 0.6549 0.4848 0.8488 0.0788 1.0000 Uiso R .
H4011 H 0.5000 0.3047 0.0561 0.0770 0.5000 Uiso RS .
H2091 H 0.5000 -0.0885 0.6329 0.0740 1.0000 Uiso RS .
H2081 H 0.5000 -0.0912 0.8032 0.0590 1.0000 Uiso RS .
H1091 H 0.5000 0.4725 0.4760 0.0840 1.0000 Uiso RS .
H1081 H 0.5000 0.3546 0.3812 0.0744 1.0000 Uiso RS .
H1061 H 0.5000 0.2010 0.4169 0.0651 1.0000 Uiso RS .
H2061 H 0.5000 0.0207 0.9300 0.0549 1.0000 Uiso RS .
H3062 H 0.5000 0.4065 0.9260 0.0657 1.0000 Uiso RS .
H3061 H 0.5000 0.3194 0.9012 0.0657 1.0000 Uiso RS .
H4012 H 0.5682 0.3030 0.1319 0.0771 0.2500 Uiso R .
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ho -0.2175 4.6783 26.9049 2.0705 17.2940 0.1979 14.5583 11.4407 3.6384 92.6566
4.5680 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C208 . N207 N211 . 115.0(14) yes
C208 . N207 B206 . 127.2(12) yes
N211 . N207 B206 . 117.8(11) yes
N207 . C208 C209 . 103.1(19) yes
N207 . C208 H2081 . 128.1 no
C209 . C208 H2081 . 128.8 no
C208 . C209 C210 . 110(2) yes
C208 . C209 H2091 . 125.4 no
C210 . C209 H2091 . 124.8 no
C209 . C210 N211 . 107.6(16) yes
C209 . C210 H2101 . 126.0 no
N211 . C210 H2101 . 126.3 no
C210 . N211 N207 . 104.4(7) yes
C210 . N211 Ho1 . 126.5(11) yes
N207 . N211 Ho1 . 129.1(12) yes
N211 . Ho1 N201 3_655 70.2(4) yes
N211 . Ho1 N301 3_655 138.59(17) yes
N201 3_655 Ho1 N301 3_655 75.8(3) yes
N211 . Ho1 N101 3_655 71.5(4) yes
N201 3_655 Ho1 N101 3_655 141.63(18) yes
N301 3_655 Ho1 N101 3_655 139.0(2) yes
N211 . Ho1 N101 . 71.5(4) yes
N201 3_655 Ho1 N101 . 88.31(15) yes
N301 3_655 Ho1 N101 . 84.8(3) yes
N101 3_655 Ho1 N101 . 81.6(5) yes
N211 . Ho1 N111 . 128.6(5) yes
N201 3_655 Ho1 N111 . 139.7(2) yes
N301 3_655 Ho1 N111 . 68.82(19) yes
N101 3_655 Ho1 N111 . 70.2(3) yes
N101 . Ho1 N111 . 70.2(3) yes
N211 . Ho1 N201 . 70.2(4) yes
N201 3_655 Ho1 N201 . 77.0(5) yes
N301 3_655 Ho1 N201 . 124.1(3) yes
N101 3_655 Ho1 N201 . 88.31(15) yes
N101 . Ho1 N201 . 141.63(18) yes
N211 . Ho1 N301 . 138.59(17) yes
N201 3_655 Ho1 N301 . 124.1(3) yes
N301 3_655 Ho1 N301 . 80.7(3) yes
N101 3_655 Ho1 N301 . 84.8(3) yes
N101 . Ho1 N301 . 139.0(2) yes
N111 . Ho1 N201 . 139.7(2) yes
N111 . Ho1 N301 . 68.82(19) yes
N201 . Ho1 N301 . 75.8(3) yes
Ho1 . N101 C102 . 129.0(6) yes
Ho1 . N101 N105 . 122.5(7) yes
C102 . N101 N105 . 106.7(8) yes
N101 . C102 C103 . 111.0(8) yes
N101 . C102 H1021 . 124.6 no
C103 . C102 H1021 . 124.5 no
C102 . C103 C104 . 104.6(8) yes
C102 . C103 H1031 . 127.5 no
C104 . C103 H1031 . 127.9 no
C103 . C104 N105 . 108.6(7) yes
C103 . C104 H1041 . 126.0 no
N105 . C104 H1041 . 125.4 no
N101 . N105 C104 . 109.1(7) yes
N101 . N105 B106 . 122.5(7) yes
C104 . N105 B106 . 128.3(7) yes
N105 . B106 N105 3_655 112.4(8) yes
N105 . B106 N107 . 108.4(6) yes
N105 3_655 B106 N107 . 108.4(6) yes
N105 . B106 H1061 . 109.2 no
N105 3_655 B106 H1061 . 109.2 no
N107 . B106 H1061 . 109.2 no
B106 . N107 C108 . 130.6(9) yes
B106 . N107 N111 . 118.3(8) yes
C108 . N107 N111 . 111.1(9) yes
N107 . C108 C109 . 108.3(9) yes
N107 . C108 H1081 . 125.9 no
C109 . C108 H1081 . 125.9 no
C108 . C109 C110 . 105.9(9) yes
C108 . C109 H1091 . 126.7 no
C110 . C109 H1091 . 127.4 no
C109 . C110 N111 . 107.3(12) yes
C109 . C110 H1101 . 126.0 no
N111 . C110 H1101 . 126.7 no
Ho1 . N111 N107 . 123.5(6) yes
Ho1 . N111 C110 . 129.0(9) yes
N107 . N111 C110 . 107.4(9) yes
Ho1 . N201 C202 . 131.1(7) yes
Ho1 . N201 N205 . 123.5(7) yes
C202 . N201 N205 . 105.0(8) yes
N201 . C202 C203 . 110.1(9) yes
N201 . C202 H2021 . 124.5 no
C203 . C202 H2021 . 125.4 no
C202 . C203 C204 . 105.8(8) yes
C202 . C203 H2031 . 127.4 no
C204 . C203 H2031 . 126.9 no
C203 . C204 N205 . 109.0(8) yes
C203 . C204 H2041 . 125.2 no
N205 . C204 H2041 . 125.8 no
N201 . N205 C204 . 110.1(7) yes
N201 . N205 B206 . 122.1(7) yes
C204 . N205 B206 . 127.8(7) yes
N207 . B206 N205 3_655 109.0(5) yes
N207 . B206 N205 . 109.0(5) yes
N205 3_655 B206 N205 . 111.3(9) yes
N207 . B206 H2061 . 109.2 no
N205 3_655 B206 H2061 . 109.2 no
N205 . B206 H2061 . 109.2 no
Ho1 . N301 C302 . 137.3(7) yes
Ho1 . N301 N305 . 117.0(4) yes
C302 . N301 N305 . 105.1(7) yes
N301 . C302 C303 . 113.1(11) yes
N301 . C302 H3021 . 123.7 no
C303 . C302 H3021 . 123.2 no
C302 . C303 C304 . 101.1(8) yes
C302 . C303 H3031 . 129.5 no
C304 . C303 H3031 . 129.4 no
C303 . C304 N305 . 110.8(8) yes
C303 . C304 H3041 . 124.4 no
N305 . C304 H3041 . 124.8 no
N301 . N305 C304 . 109.8(7) yes
N301 . N305 B306 . 120.0(9) yes
C304 . N305 B306 . 130.1(9) yes
N305 . B306 N305 3_655 106.9(10) yes
N305 . B306 H3062 . 110.1 no
N305 3_655 B306 H3062 . 110.1 no
N305 . B306 H3061 . 110.1 no
N305 3_655 B306 H3061 . 110.1 no
H3062 . B306 H3061 . 109.5 no
Cl403 3_655 C401 H4012 3_655 97.1 no
Cl403 3_655 C401 Cl402 . 108.6(12) yes
H4012 3_655 C401 Cl402 . 97.1 no
Cl403 3_655 C401 Cl403 . 44.0(10) yes
H4012 3_655 C401 Cl403 . 53.1 no
Cl402 . C401 Cl403 . 108.6(12) yes
Cl403 3_655 C401 H4011 . 123.5 no
H4012 3_655 C401 H4011 . 97.1 no
Cl402 . C401 H4011 . 123.3 no
Cl403 . C401 H4011 . 123.5 no
Cl403 3_655 C401 H4012 . 53.1 no
H4012 3_655 C401 H4012 . 149.9 no
Cl402 . C401 H4012 . 97.1 no
Cl403 . C401 H4012 . 97.1 no
H4011 . C401 H4012 . 97.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N207 C208 . 1.37(2) yes
N207 N211 . 1.266(19) yes
N207 B206 . 1.548(16) yes
C208 C209 . 1.379(17) yes
C208 H2081 . 0.928 no
C209 C210 . 1.32(3) yes
C209 H2091 . 0.934 no
C210 N211 . 1.44(2) yes
C210 H2101 . 0.935 no
N211 Ho1 . 2.556(6) yes
Ho1 N201 3_655 2.499(10) yes
Ho1 N301 3_655 2.476(6) yes
Ho1 N101 3_655 2.465(10) yes
Ho1 N101 . 2.465(10) yes
Ho1 N111 . 2.590(9) yes
Ho1 N201 . 2.499(10) yes
Ho1 N301 . 2.476(6) yes
N101 C102 . 1.327(13) yes
N101 N105 . 1.355(11) yes
C102 C103 . 1.383(12) yes
C102 H1021 . 0.925 no
C103 C104 . 1.373(14) yes
C103 H1031 . 0.937 no
C104 N105 . 1.351(11) yes
C104 H1041 . 0.923 no
N105 B106 . 1.543(9) yes
B106 N107 . 1.541(13) yes
B106 H1061 . 0.950 no
N107 C108 . 1.339(12) yes
N107 N111 . 1.368(12) yes
C108 C109 . 1.356(18) yes
C108 H1081 . 0.950 no
C109 C110 . 1.463(19) yes
C109 H1091 . 0.931 no
C110 N111 . 1.337(16) yes
C110 H1101 . 0.928 no
N201 C202 . 1.348(13) yes
N201 N205 . 1.370(11) yes
C202 C203 . 1.376(12) yes
C202 H2021 . 0.928 no
C203 C204 . 1.351(14) yes
C203 H2031 . 0.926 no
C204 N205 . 1.322(10) yes
C204 H2041 . 0.928 no
N205 B206 . 1.529(9) yes
B206 H2061 . 0.950 no
N301 C302 . 1.314(12) yes
N301 N305 . 1.345(8) yes
C302 C303 . 1.397(14) yes
C302 H3021 . 0.923 no
C303 C304 . 1.369(15) yes
C303 H3031 . 0.925 no
C304 N305 . 1.319(10) yes
C304 H3041 . 0.927 no
N305 B306 . 1.582(11) yes
B306 H3062 . 0.950 no
B306 H3061 . 0.950 no
C401 Cl403 3_655 1.74(2) yes
C401 H4012 3_655 0.950 no
C401 Cl402 . 1.68(2) yes
C401 Cl403 . 1.74(2) yes
C401 H4011 . 0.975 no
C401 H4012 . 0.950 no
