#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126488.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_4126488
loop_
_publ_author_name
'Martinez, Jorge L.'
'Lin, Hsiu-Jung'
'Lee, Wei-Tsung'
'Pink, Maren'
'Chen, Chun-Hsing'
'Gao, Xinfeng'
'Dickie, Diane A.'
'Smith, Jeremy M.'
_publ_section_title
;
 Cyanide Ligand Assembly by Carbon Atom Transfer to an Iron Nitride.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08704
_journal_year                    2017
_chemical_formula_moiety         'C43.50 H61.50 B1 Cl1 Fe1 N6'
_chemical_formula_sum            'C43.5 H61.5 B Cl Fe N6'
_chemical_formula_weight         770.62
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             13-10-16
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                82.9470(10)
_cell_angle_beta                 81.975(2)
_cell_angle_gamma                64.9910(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4756(3)
_cell_length_b                   12.1783(3)
_cell_length_c                   17.3054(5)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     2164.78(10)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44162
_diffrn_reflns_theta_full        28.817
_diffrn_reflns_theta_max         28.817
_diffrn_reflns_theta_min         1.850
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.536
_exptl_crystal_size_min          0.324
_refine_diff_density_max         1.73
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.0419843
_refine_ls_shift/su_mean         0.0016558
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.72P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1175
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9792
_reflns_number_total             11275
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.90
_oxford_diffrn_Wilson_scale      56.68
_oxford_refine_ls_r_factor_ref   0.0499
_oxford_refine_ls_scale          0.18358(8)
_oxford_reflns_number_all        11237
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_13102_0m in P-1'
_cod_data_source_file            ja7b08704_si_002.cif
_cod_data_source_block           13102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C43.50 H61.50 B1 Cl1 Fe1 N6'
_cod_database_code               4126488
_iucr_refine_instruction_details_constraints
;
#
# Punched on 16/10/13 at 11:43:41
#
#LIST     12                                                                    
BLOCK 
CONT SCALE 
CONT FE   (    1 ,X'S,U'S)  UNTIL C    (   33 ) 
CONT C    (   34 ,X'S,U[ISO])  UNTIL C    (   38 ) 
CONT C    (   39 ,X'S,U[ISO]) 
CONT C    (   40 ,X'S,U[ISO])  UNTIL C    (   441 ) 
CONT B    (    1 ,X'S,U'S) 
SUMFIX PART(1001,OCC) AND PART(1002,OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) H   (  53,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) H   (  83,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) H   (  93,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) H   ( 153,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,X'S) H   ( 183,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) H   ( 233,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) H   ( 243,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) H   ( 263,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) H   ( 273,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) H   ( 443,X'S) 
RIDE C   ( 391,X'S) H   (3911,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) 
RIDE C   ( 411,X'S) H   (4111,X'S) 
RIDE C   ( 421,X'S) H   (4211,X'S) 
RIDE C   ( 431,X'S) H   (4311,X'S) 
RIDE C   ( 441,X'S) H   (4411,X'S) H   (4412,X'S) H   (4413,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
#
# Punched on 16/10/13 at 11:43:41
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SAME 0.01, 0.1 FOR 
CONT C(38) C(39) C(40) C(41) C(42) C(43) C(44) AND 
CONT C(38) C(43) C(42) C(41) C(40) C(39) C(44) AND 
CONT C(381) C(391) C(401) C(411) C(421) C(431) C(441) AND 
CONT C(381) C(431) C(421) C(411) C(401) C(391) C(441) 
ANGLE 120.000000 , 1.000000 = C(35) TO C(34) TO C(36) 
DISTANCE 1.400000 , 0.010000 = C(34) TO C(36) 
END                                                                             
;
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.66610(2) 0.788122(19) 0.298130(12) 0.0188 1.0000 Uani . . . .
Cl1 Cl 0.47961(4) 0.95372(4) 0.32313(3) 0.0350 1.0000 Uani . . . .
N4 N 0.85713(12) 0.75134(11) 0.43016(7) 0.0195 1.0000 Uani . . . .
N7 N 0.92778(12) 0.63756(11) 0.33206(7) 0.0187 1.0000 Uani . . . .
N9 N 0.88794(12) 0.66392(11) 0.18675(7) 0.0194 1.0000 Uani . . . .
N11 N 0.76610(13) 0.81493(12) 0.11375(7) 0.0213 1.0000 Uani . . . .
N20 N 0.81651(12) 0.52559(11) 0.27823(7) 0.0196 1.0000 Uani . . . .
N22 N 0.62022(13) 0.54131(12) 0.30580(8) 0.0235 1.0000 Uani . . . .
C1 C 0.82296(14) 0.73172(13) 0.36282(9) 0.0196 1.0000 Uani . . . .
C2 C 1.02661(14) 0.60024(13) 0.38052(9) 0.0200 1.0000 Uani . . . .
C3 C 0.98393(14) 0.67054(13) 0.44218(9) 0.0196 1.0000 Uani . . . .
C4 C 1.05284(16) 0.66843(16) 0.51029(9) 0.0258 1.0000 Uani . . . .
C5 C 1.0789(2) 0.78192(19) 0.50813(15) 0.0441 1.0000 Uani . . . .
C6 C 1.17838(17) 0.55403(16) 0.51412(10) 0.0297 1.0000 Uani . . . .
C7 C 0.76712(15) 0.83928(14) 0.48627(9) 0.0242 1.0000 Uani . . . .
C8 C 0.72726(19) 0.96925(16) 0.45093(12) 0.0360 1.0000 Uani . . . .
C9 C 0.65148(17) 0.81028(18) 0.51504(11) 0.0321 1.0000 Uani . . . .
C10 C 0.77753(14) 0.76770(13) 0.18942(9) 0.0197 1.0000 Uani . . . .
C11 C 0.94174(15) 0.64594(14) 0.10989(9) 0.0225 1.0000 Uani . . . .
C12 C 0.86729(16) 0.74047(15) 0.06348(9) 0.0242 1.0000 Uani . . . .
C13 C 0.8815(2) 0.76514(18) -0.02383(10) 0.0371 1.0000 Uani . . . .
C14 C 0.7857(3) 0.7398(2) -0.06343(13) 0.0542 1.0000 Uani . . . .
C15 C 1.0189(3) 0.6897(3) -0.05798(12) 0.0540 1.0000 Uani . . . .
C16 C 0.66086(18) 0.93056(15) 0.08947(10) 0.0281 1.0000 Uani . . . .
C17 C 0.6608(2) 1.03481(16) 0.12946(13) 0.0402 1.0000 Uani . . . .
C18 C 0.53149(19) 0.92180(19) 0.10384(12) 0.0387 1.0000 Uani . . . .
C19 C 0.69343(14) 0.60570(14) 0.29891(9) 0.0219 1.0000 Uani . . . .
C20 C 0.81704(15) 0.41349(14) 0.26993(9) 0.0224 1.0000 Uani . . . .
C21 C 0.69496(16) 0.42122(14) 0.28770(10) 0.0241 1.0000 Uani . . . .
C22 C 0.64251(18) 0.32699(17) 0.28993(12) 0.0332 1.0000 Uani . . . .
C23 C 0.6046(2) 0.2868(2) 0.37331(14) 0.0452 1.0000 Uani . . . .
C24 C 0.7409(3) 0.2165(2) 0.24859(18) 0.0559 1.0000 Uani . . . .
C25 C 0.47921(17) 0.59484(17) 0.32758(14) 0.0378 1.0000 Uani . . . .
C26 C 0.4494(2) 0.6510(2) 0.40545(17) 0.0577 1.0000 Uani . . . .
C27 C 0.4085(2) 0.6835(2) 0.26260(19) 0.0585 1.0000 Uani . . . .
C28 C 1.07454(14) 0.46675(14) 0.24505(9) 0.0207 1.0000 Uani . . . .
C29 C 1.11639(16) 0.34779(14) 0.27964(9) 0.0243 1.0000 Uani . . . .
C30 C 1.24659(17) 0.26713(16) 0.27619(11) 0.0312 1.0000 Uani . . . .
C31 C 1.33946(17) 0.30322(18) 0.23729(12) 0.0362 1.0000 Uani . . . .
C32 C 1.30252(17) 0.42028(19) 0.20319(12) 0.0345 1.0000 Uani . . . .
C33 C 1.17246(16) 0.50079(16) 0.20782(10) 0.0272 1.0000 Uani . . . .
C34 C 0.5804(6) 0.5218(6) 0.0452(3) 0.1276(17) 1.0000 Uiso D . . .
C35 C 0.5953(7) 0.4123(7) 0.0341(4) 0.161(2) 1.0000 Uiso D . . .
C36 C 0.4861(7) 0.6134(7) 0.0119(4) 0.168(3) 1.0000 Uiso D . . .
C37 C 0.6501(6) 0.5533(6) 0.0852(4) 0.0637(14) 0.5000 Uiso . . . .
C38 C 0.1098(4) 0.9708(4) 0.2575(2) 0.0503(13) 0.476(5) Uiso D P 1 1
C39 C 0.1958(4) 0.9760(5) 0.1990(3) 0.0444(13) 0.476(5) Uiso D P 1 1
C40 C 0.2058(5) 0.9242(5) 0.1284(3) 0.0603(16) 0.476(5) Uiso D P 1 1
C41 C 0.1263(6) 0.8719(7) 0.1199(3) 0.078(2) 0.476(5) Uiso D P 1 1
C42 C 0.0388(5) 0.8676(6) 0.1752(3) 0.0594(15) 0.476(5) Uiso D P 1 1
C43 C 0.0289(5) 0.9136(6) 0.2466(3) 0.0590(15) 0.476(5) Uiso D P 1 1
C44 C 0.1045(5) 1.0160(6) 0.3331(3) 0.0629(16) 0.476(5) Uiso D P 1 1
C381 C 0.1154(5) 0.9134(5) 0.1509(2) 0.0685(16) 0.524(5) Uiso D P 1 2
C391 C 0.1806(5) 0.9682(5) 0.1775(3) 0.0615(15) 0.524(5) Uiso D P 1 2
C401 C 0.1557(7) 0.9981(7) 0.2548(3) 0.090(2) 0.524(5) Uiso D P 1 2
C411 C 0.0742(7) 0.9662(7) 0.3031(3) 0.093(2) 0.524(5) Uiso D P 1 2
C421 C 0.0137(6) 0.9068(6) 0.2803(3) 0.0754(18) 0.524(5) Uiso D P 1 2
C431 C 0.0313(5) 0.8802(5) 0.2039(3) 0.0549(13) 0.524(5) Uiso D P 1 2
C441 C 0.1439(9) 0.8767(9) 0.0693(4) 0.129(4) 0.524(5) Uiso D P 1 2
B1 B 0.92917(16) 0.57012(15) 0.25947(10) 0.0186 1.0000 Uani . . . .
H21 H 1.1098 0.5360 0.3720 0.0234 1.0000 Uiso R . . .
H41 H 0.9985 0.6660 0.5566 0.0310 1.0000 Uiso R . . .
H51 H 1.1226 0.7774 0.5520 0.0545 1.0000 Uiso R . . .
H52 H 1.1307 0.7880 0.4613 0.0545 1.0000 Uiso R . . .
H53 H 0.9988 0.8514 0.5098 0.0545 1.0000 Uiso R . . .
H61 H 1.2201 0.5540 0.5578 0.0357 1.0000 Uiso R . . .
H62 H 1.2333 0.5527 0.4674 0.0357 1.0000 Uiso R . . .
H63 H 1.1600 0.4843 0.5193 0.0357 1.0000 Uiso R . . .
H71 H 0.8120 0.8317 0.5301 0.0280 1.0000 Uiso R . . .
H81 H 0.6702 1.0245 0.4877 0.0422 1.0000 Uiso R . . .
H82 H 0.8014 0.9859 0.4364 0.0422 1.0000 Uiso R . . .
H83 H 0.6846 0.9780 0.4058 0.0422 1.0000 Uiso R . . .
H91 H 0.5950 0.8672 0.5510 0.0388 1.0000 Uiso R . . .
H92 H 0.6804 0.7307 0.5401 0.0388 1.0000 Uiso R . . .
H93 H 0.6069 0.8144 0.4717 0.0388 1.0000 Uiso R . . .
H111 H 1.0178 0.5786 0.0930 0.0269 1.0000 Uiso R . . .
H131 H 0.8652 0.8484 -0.0352 0.0449 1.0000 Uiso R . . .
H141 H 0.7972 0.7557 -0.1184 0.0644 1.0000 Uiso R . . .
H142 H 0.7002 0.7905 -0.0441 0.0644 1.0000 Uiso R . . .
H143 H 0.7999 0.6570 -0.0520 0.0644 1.0000 Uiso R . . .
H151 H 1.0259 0.7062 -0.1131 0.0666 1.0000 Uiso R . . .
H152 H 1.0786 0.7091 -0.0359 0.0666 1.0000 Uiso R . . .
H153 H 1.0375 0.6061 -0.0461 0.0666 1.0000 Uiso R . . .
H161 H 0.6769 0.9457 0.0347 0.0339 1.0000 Uiso R . . .
H171 H 0.5922 1.1084 0.1135 0.0483 1.0000 Uiso R . . .
H172 H 0.7408 1.0413 0.1153 0.0483 1.0000 Uiso R . . .
H173 H 0.6495 1.0200 0.1846 0.0483 1.0000 Uiso R . . .
H181 H 0.4657 0.9973 0.0877 0.0474 1.0000 Uiso R . . .
H182 H 0.5143 0.9036 0.1580 0.0474 1.0000 Uiso R . . .
H183 H 0.5333 0.8595 0.0749 0.0474 1.0000 Uiso R . . .
H201 H 0.8906 0.3429 0.2546 0.0261 1.0000 Uiso R . . .
H221 H 0.5676 0.3606 0.2624 0.0389 1.0000 Uiso R . . .
H231 H 0.5716 0.2274 0.3723 0.0554 1.0000 Uiso R . . .
H232 H 0.6785 0.2534 0.4017 0.0554 1.0000 Uiso R . . .
H233 H 0.5403 0.3554 0.3979 0.0554 1.0000 Uiso R . . .
H241 H 0.7068 0.1574 0.2501 0.0682 1.0000 Uiso R . . .
H242 H 0.8173 0.1831 0.2746 0.0682 1.0000 Uiso R . . .
H243 H 0.7604 0.2401 0.1957 0.0682 1.0000 Uiso R . . .
H251 H 0.4512 0.5309 0.3338 0.0435 1.0000 Uiso R . . .
H261 H 0.3586 0.6850 0.4189 0.0683 1.0000 Uiso R . . .
H262 H 0.4800 0.7129 0.4015 0.0683 1.0000 Uiso R . . .
H263 H 0.4905 0.5902 0.4447 0.0683 1.0000 Uiso R . . .
H271 H 0.3180 0.7174 0.2774 0.0718 1.0000 Uiso R . . .
H272 H 0.4380 0.7464 0.2534 0.0718 1.0000 Uiso R . . .
H273 H 0.4262 0.6425 0.2162 0.0718 1.0000 Uiso R . . .
H291 H 1.0538 0.3210 0.3061 0.0289 1.0000 Uiso R . . .
H301 H 1.2713 0.1874 0.3007 0.0364 1.0000 Uiso R . . .
H311 H 1.4281 0.2484 0.2346 0.0411 1.0000 Uiso R . . .
H321 H 1.3656 0.4459 0.1760 0.0417 1.0000 Uiso R . . .
H331 H 1.1488 0.5814 0.1849 0.0326 1.0000 Uiso R . . .
H351 H 0.6534 0.3484 0.0654 0.1947 1.0000 Uiso R . . .
H361 H 0.4602 0.6925 0.0286 0.2165 1.0000 Uiso R . . .
H391 H 0.2476 1.0179 0.2043 0.0528 0.476(5) Uiso R P 1 1
H401 H 0.2732 0.9212 0.0888 0.0657 0.476(5) Uiso R P 1 1
H411 H 0.1282 0.8447 0.0704 0.1273 0.476(5) Uiso R P 1 1
H421 H -0.0162 0.8297 0.1687 0.0805 0.476(5) Uiso R P 1 1
H431 H -0.0302 0.9061 0.2889 0.0642 0.476(5) Uiso R P 1 1
H441 H 0.0385 1.0048 0.3683 0.0714 0.476(5) Uiso R P 1 1
H442 H 0.0879 1.0997 0.3272 0.0714 0.476(5) Uiso R P 1 1
H443 H 0.1857 0.9707 0.3532 0.0714 0.476(5) Uiso R P 1 1
H3911 H 0.2452 0.9825 0.1425 0.0934 0.524(5) Uiso R P 1 2
H4011 H 0.2021 1.0380 0.2717 0.1259 0.524(5) Uiso R P 1 2
H4111 H 0.0537 0.9941 0.3543 0.1283 0.524(5) Uiso R P 1 2
H4211 H -0.0415 0.8820 0.3172 0.0927 0.524(5) Uiso R P 1 2
H4311 H -0.0119 0.8366 0.1878 0.0732 0.524(5) Uiso R P 1 2
H4411 H 0.0873 0.8414 0.0614 0.1504 0.524(5) Uiso R P 1 2
H4412 H 0.1298 0.9462 0.0339 0.1504 0.524(5) Uiso R P 1 2
H4413 H 0.2309 0.8192 0.0605 0.1504 0.524(5) Uiso R P 1 2
H371 H 0.6222 0.6390 0.0792 0.0823 0.5000 Uiso R . . .
H372 H 0.7398 0.5151 0.0688 0.0823 0.5000 Uiso R . . .
H373 H 0.6350 0.5292 0.1386 0.0823 0.5000 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'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 '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
_geom_angle_publ_flag
Cl1 . Fe1 C1 123.34(4) yes
Cl1 . Fe1 C10 122.76(4) yes
C1 . Fe1 C10 94.52(6) yes
Cl1 . Fe1 C19 128.41(4) yes
C1 . Fe1 C19 89.08(6) yes
C10 . Fe1 C19 88.35(6) yes
C1 . N4 C3 110.84(12) yes
C1 . N4 C7 123.89(13) yes
C3 . N4 C7 125.05(12) yes
C1 . N7 C2 109.35(12) yes
C1 . N7 B1 124.73(12) yes
C2 . N7 B1 125.40(12) yes
C10 . N9 C11 109.88(12) yes
C10 . N9 B1 122.60(12) yes
C11 . N9 B1 126.60(12) yes
C10 . N11 C12 111.11(13) yes
C10 . N11 C16 123.78(13) yes
C12 . N11 C16 125.11(13) yes
C19 . N20 C20 109.24(13) yes
C19 . N20 B1 120.40(12) yes
C20 . N20 B1 130.02(12) yes
C19 . N22 C21 111.16(13) yes
C19 . N22 C25 123.28(14) yes
C21 . N22 C25 125.55(14) yes
Fe1 . C1 N7 112.46(10) yes
Fe1 . C1 N4 141.53(11) yes
N7 . C1 N4 105.84(12) yes
N7 . C2 C3 108.42(13) yes
N7 . C2 H21 125.8 no
C3 . C2 H21 125.8 no
N4 . C3 C2 105.55(12) yes
N4 . C3 C4 124.77(13) yes
C2 . C3 C4 129.68(14) yes
C3 . C4 C5 112.07(15) yes
C3 . C4 C6 110.83(13) yes
C5 . C4 C6 110.55(14) yes
C3 . C4 H41 107.5 no
C5 . C4 H41 108.1 no
C6 . C4 H41 107.5 no
C4 . C5 H51 109.7 no
C4 . C5 H52 109.8 no
H51 . C5 H52 109.5 no
C4 . C5 H53 108.9 no
H51 . C5 H53 109.5 no
H52 . C5 H53 109.5 no
C4 . C6 H61 109.6 no
C4 . C6 H62 109.2 no
H61 . C6 H62 109.5 no
C4 . C6 H63 109.6 no
H61 . C6 H63 109.5 no
H62 . C6 H63 109.5 no
N4 . C7 C8 111.04(14) yes
N4 . C7 C9 110.87(13) yes
C8 . C7 C9 112.16(15) yes
N4 . C7 H71 107.7 no
C8 . C7 H71 106.9 no
C9 . C7 H71 107.9 no
C7 . C8 H81 110.1 no
C7 . C8 H82 110.0 no
H81 . C8 H82 109.5 no
C7 . C8 H83 108.3 no
H81 . C8 H83 109.5 no
H82 . C8 H83 109.5 no
C7 . C9 H91 109.8 no
C7 . C9 H92 109.3 no
H91 . C9 H92 109.5 no
C7 . C9 H93 109.3 no
H91 . C9 H93 109.5 no
H92 . C9 H93 109.5 no
Fe1 . C10 N11 139.69(11) yes
Fe1 . C10 N9 113.91(10) yes
N11 . C10 N9 105.17(12) yes
N9 . C11 C12 108.34(13) yes
N9 . C11 H111 125.6 no
C12 . C11 H111 126.1 no
N11 . C12 C11 105.48(13) yes
N11 . C12 C13 124.46(15) yes
C11 . C12 C13 130.04(15) yes
C12 . C13 C14 111.80(18) yes
C12 . C13 C15 110.76(17) yes
C14 . C13 C15 109.71(18) yes
C12 . C13 H131 108.7 no
C14 . C13 H131 108.1 no
C15 . C13 H131 107.7 no
C13 . C14 H141 110.0 no
C13 . C14 H142 109.3 no
H141 . C14 H142 109.5 no
C13 . C14 H143 109.2 no
H141 . C14 H143 109.5 no
H142 . C14 H143 109.5 no
C13 . C15 H151 109.6 no
C13 . C15 H152 110.0 no
H151 . C15 H152 109.5 no
C13 . C15 H153 108.8 no
H151 . C15 H153 109.5 no
H152 . C15 H153 109.5 no
N11 . C16 C17 110.56(14) yes
N11 . C16 C18 111.01(14) yes
C17 . C16 C18 112.28(16) yes
N11 . C16 H161 107.7 no
C17 . C16 H161 107.6 no
C18 . C16 H161 107.4 no
C16 . C17 H171 109.5 no
C16 . C17 H172 109.4 no
H171 . C17 H172 109.5 no
C16 . C17 H173 109.5 no
H171 . C17 H173 109.5 no
H172 . C17 H173 109.5 no
C16 . C18 H181 109.2 no
C16 . C18 H182 109.4 no
H181 . C18 H182 109.5 no
C16 . C18 H183 109.8 no
H181 . C18 H183 109.5 no
H182 . C18 H183 109.5 no
Fe1 . C19 N20 115.44(11) yes
Fe1 . C19 N22 138.32(11) yes
N20 . C19 N22 105.71(13) yes
N20 . C20 C21 108.67(13) yes
N20 . C20 H201 125.7 no
C21 . C20 H201 125.6 no
N22 . C21 C20 105.18(13) yes
N22 . C21 C22 124.12(15) yes
C20 . C21 C22 130.70(15) yes
C21 . C22 C23 112.71(16) yes
C21 . C22 C24 110.29(16) yes
C23 . C22 C24 109.42(19) yes
C21 . C22 H221 108.3 no
C23 . C22 H221 108.2 no
C24 . C22 H221 107.8 no
C22 . C23 H231 110.2 no
C22 . C23 H232 109.2 no
H231 . C23 H232 109.5 no
C22 . C23 H233 109.0 no
H231 . C23 H233 109.5 no
H232 . C23 H233 109.5 no
C22 . C24 H241 109.8 no
C22 . C24 H242 108.8 no
H241 . C24 H242 109.5 no
C22 . C24 H243 109.8 no
H241 . C24 H243 109.5 no
H242 . C24 H243 109.5 no
N22 . C25 C26 109.90(17) yes
N22 . C25 C27 110.96(18) yes
C26 . C25 C27 113.1(2) yes
N22 . C25 H251 107.8 no
C26 . C25 H251 107.9 no
C27 . C25 H251 106.9 no
C25 . C26 H261 109.2 no
C25 . C26 H262 109.7 no
H261 . C26 H262 109.5 no
C25 . C26 H263 109.5 no
H261 . C26 H263 109.5 no
H262 . C26 H263 109.5 no
C25 . C27 H271 110.1 no
C25 . C27 H272 108.6 no
H271 . C27 H272 109.5 no
C25 . C27 H273 109.6 no
H271 . C27 H273 109.5 no
H272 . C27 H273 109.5 no
C29 . C28 C33 115.70(14) yes
C29 . C28 B1 124.15(14) yes
C33 . C28 B1 119.09(14) yes
C28 . C29 C30 122.42(16) yes
C28 . C29 H291 118.8 no
C30 . C29 H291 118.8 no
C29 . C30 C31 120.03(17) yes
C29 . C30 H301 120.0 no
C31 . C30 H301 120.0 no
C30 . C31 C32 119.43(16) yes
C30 . C31 H311 120.2 no
C32 . C31 H311 120.3 no
C31 . C32 C33 120.18(18) yes
C31 . C32 H321 120.1 no
C33 . C32 H321 119.7 no
C28 . C33 C32 122.21(17) yes
C28 . C33 H331 118.6 no
C32 . C33 H331 119.2 no
C35 . C34 C36 117.2(6) yes
C35 . C34 C37 127.8(7) yes
C36 . C34 C37 115.0(7) yes
C36 2_665 C35 C34 123.8(7) yes
C36 2_665 C35 H351 119.5 no
C34 . C35 H351 115.8 no
C35 2_665 C36 C34 119.0(7) yes
C35 2_665 C36 H361 120.6 no
C34 . C36 H361 118.6 no
C34 . C37 H371 109.2 no
C34 . C37 H372 112.2 no
H371 . C37 H372 109.5 no
C34 . C37 H373 106.9 no
H371 . C37 H373 109.5 no
H372 . C37 H373 109.5 no
C39 . C38 C43 118.36(6) yes
C39 . C38 C44 120.69(6) yes
C43 . C38 C44 120.84(6) yes
C38 . C39 C40 119.92(6) yes
C38 . C39 H391 119.5 no
C40 . C39 H391 120.5 no
C39 . C40 C41 119.97(6) yes
C39 . C40 H401 119.3 no
C41 . C40 H401 120.6 no
C40 . C41 C42 121.86(6) yes
C40 . C41 H411 119.0 no
C42 . C41 H411 118.8 no
C41 . C42 C43 119.94(6) yes
C41 . C42 H421 121.0 no
C43 . C42 H421 118.9 no
C38 . C43 C42 119.86(6) yes
C38 . C43 H431 119.0 no
C42 . C43 H431 121.1 no
C38 . C44 H441 109.8 no
C38 . C44 H442 110.6 no
H441 . C44 H442 109.5 no
C38 . C44 H443 107.9 no
H441 . C44 H443 109.5 no
H442 . C44 H443 109.5 no
C391 . C381 C431 118.26(6) yes
C391 . C381 C441 120.66(6) yes
C431 . C381 C441 120.72(6) yes
C381 . C391 C401 119.81(6) yes
C381 . C391 H3911 118.0 no
C401 . C391 H3911 122.1 no
C391 . C401 C411 119.95(6) yes
C391 . C401 H4011 117.9 no
C411 . C401 H4011 122.1 no
C401 . C411 C421 121.89(6) yes
C401 . C411 H4111 117.7 no
C421 . C411 H4111 120.2 no
C411 . C421 C431 120.02(6) yes
C411 . C421 H4211 119.7 no
C431 . C421 H4211 120.3 no
C381 . C431 C421 119.90(6) yes
C381 . C431 H4311 120.4 no
C421 . C431 H4311 119.7 no
C381 . C441 H4411 108.2 no
C381 . C441 H4412 109.6 no
H4411 . C441 H4412 109.5 no
C381 . C441 H4413 110.6 no
H4411 . C441 H4413 109.5 no
H4412 . C441 H4413 109.5 no
C28 . B1 N20 117.02(12) yes
C28 . B1 N7 106.21(11) yes
N20 . B1 N7 107.25(12) yes
C28 . B1 N9 112.52(12) yes
N20 . B1 N9 103.90(11) yes
N7 . B1 N9 109.76(12) yes
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
Fe1 Cl1 . 2.2673(4) yes
Fe1 C1 . 2.0721(15) yes
Fe1 C10 . 2.1002(15) yes
Fe1 C19 . 2.1068(16) yes
N4 C1 . 1.3580(19) yes
N4 C3 . 1.3972(19) yes
N4 C7 . 1.4821(19) yes
N7 C1 . 1.3602(18) yes
N7 C2 . 1.3900(19) yes
N7 B1 . 1.578(2) yes
N9 C10 . 1.3597(19) yes
N9 C11 . 1.3878(19) yes
N9 B1 . 1.571(2) yes
N11 C10 . 1.3644(19) yes
N11 C12 . 1.396(2) yes
N11 C16 . 1.475(2) yes
N20 C19 . 1.3617(19) yes
N20 C20 . 1.3876(19) yes
N20 B1 . 1.582(2) yes
N22 C19 . 1.357(2) yes
N22 C21 . 1.396(2) yes
N22 C25 . 1.478(2) yes
C2 C3 . 1.355(2) yes
C2 H21 . 0.950 no
C3 C4 . 1.500(2) yes
C4 C5 . 1.528(3) yes
C4 C6 . 1.526(2) yes
C4 H41 . 0.950 no
C5 H51 . 0.950 no
C5 H52 . 0.950 no
C5 H53 . 0.950 no
C6 H61 . 0.950 no
C6 H62 . 0.950 no
C6 H63 . 0.950 no
C7 C8 . 1.522(2) yes
C7 C9 . 1.517(2) yes
C7 H71 . 0.950 no
C8 H81 . 0.950 no
C8 H82 . 0.950 no
C8 H83 . 0.950 no
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C9 H93 . 0.950 no
C11 C12 . 1.354(2) yes
C11 H111 . 0.950 no
C12 C13 . 1.504(2) yes
C13 C14 . 1.524(3) yes
C13 C15 . 1.526(3) yes
C13 H131 . 0.950 no
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C14 H143 . 0.950 no
C15 H151 . 0.950 no
C15 H152 . 0.950 no
C15 H153 . 0.950 no
C16 C17 . 1.518(3) yes
C16 C18 . 1.517(3) yes
C16 H161 . 0.950 no
C17 H171 . 0.950 no
C17 H172 . 0.950 no
C17 H173 . 0.950 no
C18 H181 . 0.950 no
C18 H182 . 0.950 no
C18 H183 . 0.950 no
C20 C21 . 1.357(2) yes
C20 H201 . 0.950 no
C21 C22 . 1.499(2) yes
C22 C23 . 1.531(3) yes
C22 C24 . 1.524(3) yes
C22 H221 . 0.950 no
C23 H231 . 0.950 no
C23 H232 . 0.950 no
C23 H233 . 0.950 no
C24 H241 . 0.950 no
C24 H242 . 0.950 no
C24 H243 . 0.950 no
C25 C26 . 1.517(3) yes
C25 C27 . 1.518(3) yes
C25 H251 . 0.950 no
C26 H261 . 0.950 no
C26 H262 . 0.950 no
C26 H263 . 0.950 no
C27 H271 . 0.950 no
C27 H272 . 0.950 no
C27 H273 . 0.950 no
C28 C29 . 1.402(2) yes
C28 C33 . 1.406(2) yes
C28 B1 . 1.617(2) yes
C29 C30 . 1.396(2) yes
C29 H291 . 0.950 no
C30 C31 . 1.380(3) yes
C30 H301 . 0.950 no
C31 C32 . 1.383(3) yes
C31 H311 . 0.950 no
C32 C33 . 1.394(2) yes
C32 H321 . 0.950 no
C33 H331 . 0.950 no
C34 C35 . 1.306(8) yes
C34 C36 . 1.320(6) yes
C34 C37 . 1.322(7) yes
C35 C36 2_665 1.456(9) yes
C35 H351 . 0.950 no
C36 H361 . 0.950 no
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C37 H373 . 0.950 no
C38 C39 . 1.327(4) yes
C38 C43 . 1.419(4) yes
C38 C44 . 1.464(5) yes
C39 C40 . 1.412(4) yes
C39 H391 . 0.950 no
C40 C41 . 1.346(5) yes
C40 H401 . 0.950 no
C41 C42 . 1.300(5) yes
C41 H411 . 0.950 no
C42 C43 . 1.389(5) yes
C42 H421 . 0.950 no
C43 H431 . 0.950 no
C44 H441 . 0.950 no
C44 H442 . 0.950 no
C44 H443 . 0.950 no
C381 C391 . 1.346(5) yes
C381 C431 . 1.389(4) yes
C381 C441 . 1.485(6) yes
C391 C401 . 1.390(5) yes
C391 H3911 . 0.950 no
C401 C411 . 1.317(5) yes
C401 H4011 . 0.950 no
C411 C421 . 1.316(5) yes
C411 H4111 . 0.950 no
C421 C431 . 1.366(5) yes
C421 H4211 . 0.950 no
C431 H4311 . 0.950 no
C441 H4411 . 0.950 no
C441 H4412 . 0.950 no
C441 H4413 . 0.950 no
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_publ_flag
Cl1 Fe1 C1 N4 11.8(2) no
Cl1 Fe1 C1 N7 -173.93(9) no
C10 Fe1 C1 N4 146.35(19) no
C10 Fe1 C1 N7 -39.37(12) no
C19 Fe1 C1 N4 -125.37(19) no
C19 Fe1 C1 N7 48.91(12) no
Cl1 Fe1 C10 N9 178.07(10) no
Cl1 Fe1 C10 N11 -17.2(2) no
C1 Fe1 C10 N9 43.13(13) no
C1 Fe1 C10 N11 -152.11(18) no
C19 Fe1 C10 N9 -45.82(12) no
C19 Fe1 C10 N11 118.94(19) no
Cl1 Fe1 C19 N20 177.33(8) no
Cl1 Fe1 C19 N22 7.1(2) no
C1 Fe1 C19 N20 -49.14(12) no
C1 Fe1 C19 N22 140.66(18) no
C10 Fe1 C19 N20 45.41(12) no
C10 Fe1 C19 N22 -124.80(18) no
C3 N4 C1 Fe1 174.98(15) no
C3 N4 C1 N7 0.47(17) no
C7 N4 C1 Fe1 0.1(3) no
C7 N4 C1 N7 -174.36(13) no
C1 N4 C3 C2 -0.29(18) no
C1 N4 C3 C4 179.06(15) no
C7 N4 C3 C2 174.47(14) no
C7 N4 C3 C4 -6.2(2) no
C1 N4 C7 C8 -67.6(2) no
C1 N4 C7 C9 57.83(19) no
C3 N4 C7 C8 118.32(17) no
C3 N4 C7 C9 -116.28(17) no
C2 N7 C1 Fe1 -176.77(10) no
C2 N7 C1 N4 -0.47(17) no
B1 N7 C1 Fe1 -4.74(19) no
B1 N7 C1 N4 171.57(13) no
C1 N7 C2 C3 0.30(18) no
B1 N7 C2 C3 -171.67(14) no
C1 N7 B1 N9 57.7(2) no
C1 N7 B1 N20 -54.60(18) no
C1 N7 B1 C28 179.55(14) no
C2 N7 B1 N9 -131.57(15) no
C2 N7 B1 N20 116.17(16) no
C2 N7 B1 C28 -9.7(2) no
C11 N9 C10 Fe1 168.20(11) no
C11 N9 C10 N11 -1.65(19) no
B1 N9 C10 Fe1 -1.5(2) no
B1 N9 C10 N11 -171.35(14) no
C10 N9 C11 C12 1.7(2) no
B1 N9 C11 C12 170.89(16) no
C10 N9 B1 N7 -52.5(2) no
C10 N9 B1 N20 61.95(18) no
C10 N9 B1 C28 -170.52(14) no
C11 N9 B1 N7 139.60(16) no
C11 N9 B1 N20 -105.97(18) no
C11 N9 B1 C28 21.6(2) no
C12 N11 C10 Fe1 -164.54(15) no
C12 N11 C10 N9 1.04(19) no
C16 N11 C10 Fe1 16.2(3) no
C16 N11 C10 N9 -178.19(16) no
C10 N11 C12 C11 0.0(2) no
C10 N11 C12 C13 178.53(18) no
C16 N11 C12 C11 179.19(17) no
C16 N11 C12 C13 -2.3(3) no
C10 N11 C16 C17 59.5(2) no
C10 N11 C16 C18 -65.8(2) no
C12 N11 C16 C17 -119.63(19) no
C12 N11 C16 C18 115.09(19) no
C20 N20 C19 Fe1 -171.18(10) no
C20 N20 C19 N22 2.07(17) no
B1 N20 C19 Fe1 2.86(17) no
B1 N20 C19 N22 176.11(13) no
C19 N20 C20 C21 -1.88(18) no
B1 N20 C20 C21 -175.16(14) no
C19 N20 B1 N7 54.13(17) no
C19 N20 B1 N9 -62.07(16) no
C19 N20 B1 C28 173.25(13) no
C20 N20 B1 N7 -133.22(15) no
C20 N20 B1 N9 110.58(16) no
C20 N20 B1 C28 -14.1(2) no
C21 N22 C19 Fe1 169.27(14) no
C21 N22 C19 N20 -1.55(18) no
C25 N22 C19 Fe1 -9.1(3) no
C25 N22 C19 N20 -179.96(15) no
C19 N22 C21 C20 0.42(18) no
C19 N22 C21 C22 179.88(16) no
C25 N22 C21 C20 178.78(17) no
C25 N22 C21 C22 -1.8(3) no
C19 N22 C25 C26 -56.8(2) no
C19 N22 C25 C27 69.0(2) no
C21 N22 C25 C26 125.00(18) no
C21 N22 C25 C27 -109.1(2) no
N7 C2 C3 N4 0.00(17) no
N7 C2 C3 C4 -179.32(16) no
N4 C3 C4 C5 -67.5(2) no
N4 C3 C4 C6 168.52(15) no
C2 C3 C4 C5 111.7(2) no
C2 C3 C4 C6 -12.3(3) no
N9 C11 C12 N11 -1.0(2) no
N9 C11 C12 C13 -179.44(19) no
N11 C12 C13 C14 -74.1(2) no
N11 C12 C13 C15 163.2(2) no
C11 C12 C13 C14 104.1(3) no
C11 C12 C13 C15 -18.6(3) no
N20 C20 C21 N22 0.88(18) no
N20 C20 C21 C22 -178.53(17) no
N22 C21 C22 C23 -71.1(2) no
N22 C21 C22 C24 166.31(19) no
C20 C21 C22 C23 108.2(2) no
C20 C21 C22 C24 -14.4(3) no
C33 C28 C29 C30 -1.2(2) no
B1 C28 C29 C30 -169.29(16) no
C29 C28 C33 C32 2.1(3) no
B1 C28 C33 C32 170.83(17) no
C29 C28 B1 N7 90.08(18) no
C29 C28 B1 N9 -149.81(15) no
C29 C28 B1 N20 -29.6(2) no
C33 C28 B1 N7 -77.61(17) no
C33 C28 B1 N9 42.5(2) no
C33 C28 B1 N20 162.71(14) no
C28 C29 C30 C31 -0.4(3) no
C29 C30 C31 C32 1.2(3) no
C30 C31 C32 C33 -0.3(3) no
C31 C32 C33 C28 -1.4(3) no
C431 C381 C391 C401 -4.7(9) no
C441 C381 C391 C401 -177.8(7) no
C391 C381 C431 C421 2.0(9) no
C441 C381 C431 C421 175.1(7) no
C381 C391 C401 C411 4.1(11) no
C391 C401 C411 C421 -0.5(12) no
C401 C411 C421 C431 -2.3(12) no
C411 C421 C431 C381 1.5(10) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139125606
