#------------------------------------------------------------------------------
#$Date: 2016-10-05 12:45:17 +0300 (Wed, 05 Oct 2016) $
#$Revision: 186959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086650.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_4086650
loop_
_publ_author_name
'Hickey, Anne K.'
'Lee, Wei-Tsung'
'Chen, Chun-Hsing'
'Pink, Maren'
'Smith, Jeremy M.'
_publ_section_title
;
 A Bidentate Carbene Ligand Stabilizes a Low-Coordinate Iron(0) Carbonyl
 Complex
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3069
_journal_paper_doi               10.1021/acs.organomet.6b00599
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C76 H104 B2 Fe2 K2 N8 O9'
_chemical_formula_sum            'C76 H104 B2 Fe2 K2 N8 O9'
_chemical_formula_weight         1485.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             14-09-16
_audit_creation_method           CRYSTALS_ver_14.40
_cell_angle_alpha                90
_cell_angle_beta                 111.215(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2814(8)
_cell_length_b                   10.6535(4)
_cell_length_c                   20.1649(8)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3861.4(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.024
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12691
_diffrn_reflns_theta_full        25.107
_diffrn_reflns_theta_max         25.107
_diffrn_reflns_theta_min         2.167
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9778
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6661
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0247211
_refine_ls_shift/su_mean         0.0012585
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 7.51P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1429
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1429
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5051
_reflns_number_total             6689
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.48
_oxford_diffrn_Wilson_scale      50.52
_oxford_refine_ls_r_factor_ref   0.0681
_oxford_refine_ls_scale          0.11317(5)
_oxford_reflns_number_all        6661
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_oxford_structure_analysis_title 'mo_14083_0m in P2(1)/n'
_cod_data_source_file            om6b00599_si_002.cif
_cod_data_source_block           14083
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086647--4086651.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4086650
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT FE   (    1 ,X'S,U'S)  UNTIL O    (    3 ) 
CONT O    (    4 ,X'S,U[ISO])  UNTIL O    (    41 ) 
CONT N    (    1 ,X'S,U'S)  UNTIL C    (   32 ) 
CONT C    (   33 ,X'S,U[ISO])  UNTIL C    (   361 ) 
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   (   3,X'S) H   (  31,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) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) H   ( 133,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,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) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   ( 331,X'S) H   (3311,X'S) H   (3312,X'S) 
RIDE C   ( 341,X'S) H   (3411,X'S) H   (3412,X'S) 
RIDE C   ( 351,X'S) H   (3511,X'S) H   (3512,X'S) 
RIDE C   ( 361,X'S) H   (3611,X'S) H   (3612,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) 
SAME 0.01, 0.1 FOR 
CONT O(3) C(29) C(30) C(31) C(32) AND 
CONT O(3) C(32) C(31) C(30) C(29) AND 
CONT O(4) C(33) C(34) C(35) C(36) AND 
CONT O(4) C(36) C(35) C(34) C(33) AND 
CONT O(41) C(331) C(341) C(351) C(361) AND 
CONT O(41) C(361) C(351) C(341) C(331) AND 
CONT O(5) C(37) C(38) C(39) C(40) AND 
CONT O(5) C(40) C(39) C(38) C(37) 
RESTRAIN 0.0, 0.005 = O(4,U[ISO])-O(41,U[ISO]) 
RESTRAIN 0.0, 0.005 = C(33,U[ISO])-C(331,U[ISO]) 
RESTRAIN 0.0, 0.005 = C(34,U[ISO])-C(341,U[ISO]) 
RESTRAIN 0.0, 0.005 = C(36,U[ISO])-C(361,U[ISO]) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26949(2) 0.98693(4) 0.41726(2) 0.0253 1.0000 Uani . . . .
K1 K 0.43516(4) 1.13533(8) 0.53504(4) 0.0376 1.0000 Uani . . . .
O1 O 0.30673(17) 1.2465(2) 0.40141(15) 0.0530 1.0000 Uani . . . .
O2 O 0.42079(14) 0.9318(3) 0.43202(14) 0.0436 1.0000 Uani . . . .
O3 O 0.37601(14) 1.3236(2) 0.58880(13) 0.0496 1.0000 Uani D . . .
O4 O -0.0222(6) 1.2952(9) 0.5369(4) 0.052(2) 0.362(8) Uiso D P 1 1
O5 O 0.4838(3) 1.3499(4) 0.4826(3) 0.0443(13) 0.5000 Uiso D . . .
O41 O -0.0057(4) 1.2587(6) 0.5481(3) 0.0780(19) 0.638(8) Uiso D P 1 2
N1 N 0.13700(15) 1.0887(3) 0.45782(15) 0.0305 1.0000 Uani . . . .
N2 N 0.21339(15) 0.9584(2) 0.53184(14) 0.0261 1.0000 Uani . . . .
N3 N 0.25100(16) 0.7003(3) 0.39238(15) 0.0314 1.0000 Uani . . . .
N4 N 0.26696(15) 0.7633(2) 0.49912(14) 0.0275 1.0000 Uani . . . .
C1 C 0.19797(17) 1.0138(3) 0.46729(17) 0.0257 1.0000 Uani . . . .
C2 C 0.1179(2) 1.0841(3) 0.51785(19) 0.0355 1.0000 Uani . . . .
C3 C 0.1655(2) 1.0045(3) 0.56343(19) 0.0339 1.0000 Uani . . . .
C4 C 0.0933(2) 1.1625(4) 0.39310(19) 0.0394 1.0000 Uani . . . .
C5 C 0.1243(3) 1.2951(4) 0.4004(3) 0.0604 1.0000 Uani . . . .
C6 C 0.0118(2) 1.1659(5) 0.3863(2) 0.0598 1.0000 Uani . . . .
C7 C 0.0976(2) 1.0977(4) 0.32738(19) 0.0442 1.0000 Uani . . . .
C8 C 0.25842(17) 0.8051(3) 0.43346(17) 0.0259 1.0000 Uani . . . .
C9 C 0.2574(2) 0.5939(3) 0.4341(2) 0.0377 1.0000 Uani . . . .
C10 C 0.2674(2) 0.6334(3) 0.49977(19) 0.0351 1.0000 Uani . . . .
C11 C 0.2369(2) 0.6986(3) 0.31421(18) 0.0366 1.0000 Uani . . . .
C12 C 0.1880(2) 0.8092(4) 0.2796(2) 0.0464 1.0000 Uani . . . .
C13 C 0.3103(2) 0.7062(4) 0.3024(2) 0.0476 1.0000 Uani . . . .
C14 C 0.1973(3) 0.5764(4) 0.2830(2) 0.0590 1.0000 Uani . . . .
C15 C 0.2499(2) 0.7693(3) 0.62103(19) 0.0343 1.0000 Uani . . . .
C16 C 0.1789(2) 0.7171(3) 0.6023(2) 0.0453 1.0000 Uani . . . .
C17 C 0.1593(3) 0.6406(4) 0.6486(3) 0.0575 1.0000 Uani . . . .
C18 C 0.2105(3) 0.6123(4) 0.7143(3) 0.0663 1.0000 Uani . . . .
C19 C 0.2801(3) 0.6626(4) 0.7346(2) 0.0587 1.0000 Uani . . . .
C20 C 0.3002(3) 0.7399(3) 0.6884(2) 0.0445 1.0000 Uani . . . .
C21 C 0.35567(18) 0.9076(3) 0.60129(16) 0.0269 1.0000 Uani . . . .
C22 C 0.3683(2) 1.0131(3) 0.64561(17) 0.0315 1.0000 Uani . . . .
C23 C 0.4393(2) 1.0547(4) 0.68642(18) 0.0392 1.0000 Uani . . . .
C24 C 0.5008(2) 0.9913(4) 0.6836(2) 0.0447 1.0000 Uani . . . .
C25 C 0.4907(2) 0.8872(4) 0.6404(2) 0.0430 1.0000 Uani . . . .
C26 C 0.4195(2) 0.8459(3) 0.60007(18) 0.0346 1.0000 Uani . . . .
C27 C 0.2874(2) 1.1430(3) 0.40684(18) 0.0333 1.0000 Uani . . . .
C28 C 0.35649(19) 0.9524(3) 0.41862(18) 0.0305 1.0000 Uani . . . .
C29 C 0.29609(17) 1.3108(3) 0.56647(14) 0.0440 1.0000 Uani D . . .
C30 C 0.27435(17) 1.3494(4) 0.62794(19) 0.0555 1.0000 Uani D . . .
C31 C 0.3470(2) 1.3696(4) 0.68776(15) 0.0640 1.0000 Uani D . . .
C32 C 0.39876(16) 1.3958(3) 0.6525(2) 0.0597 1.0000 Uani D . . .
C33 C -0.0566(9) 1.2400(10) 0.5828(7) 0.080(3) 0.362(8) Uiso D P 1 1
C34 C -0.0506(8) 1.3276(13) 0.6372(6) 0.091(4) 0.362(8) Uiso D P 1 1
C35 C 0.0137(8) 1.4056(12) 0.6411(5) 0.080(5) 0.362(8) Uiso D P 1 1
C36 C 0.0119(9) 1.4084(10) 0.5705(6) 0.075(3) 0.362(8) Uiso D P 1 1
C37 C 0.5432(5) 1.4020(6) 0.5435(4) 0.073(3) 0.5000 Uiso D . . .
C38 C 0.5445(6) 1.5372(7) 0.5328(5) 0.091(4) 0.5000 Uiso D . . .
C39 C 0.4697(6) 1.5659(6) 0.4811(5) 0.086(4) 0.5000 Uiso D . . .
C40 C 0.4485(6) 1.4544(6) 0.4384(3) 0.077(3) 0.5000 Uiso D . . .
C331 C -0.0403(4) 1.2169(7) 0.5939(4) 0.087(3) 0.638(8) Uiso D P 1 2
C341 C 0.0063(5) 1.2462(7) 0.6628(3) 0.077(2) 0.638(8) Uiso D P 1 2
C351 C 0.0545(5) 1.3551(8) 0.6536(3) 0.085(3) 0.638(8) Uiso D P 1 2
C361 C 0.0340(4) 1.3670(6) 0.5793(3) 0.0598(19) 0.638(8) Uiso D P 1 2
B1 B 0.2731(2) 0.8520(3) 0.56390(19) 0.0269 1.0000 Uani . . . .
H21 H 0.0783 1.1289 0.5245 0.0429 1.0000 Uiso R . . .
H31 H 0.1664 0.9830 0.6094 0.0427 1.0000 Uiso R . . .
H51 H 0.0974 1.3431 0.3594 0.0743 1.0000 Uiso R . . .
H52 H 0.1206 1.3340 0.4414 0.0743 1.0000 Uiso R . . .
H53 H 0.1751 1.2906 0.4051 0.0743 1.0000 Uiso R . . .
H61 H -0.0169 1.2116 0.3450 0.0731 1.0000 Uiso R . . .
H62 H 0.0084 1.2053 0.4272 0.0731 1.0000 Uiso R . . .
H63 H -0.0065 1.0825 0.3829 0.0731 1.0000 Uiso R . . .
H71 H 0.0699 1.1438 0.2859 0.0539 1.0000 Uiso R . . .
H72 H 0.1483 1.0940 0.3316 0.0539 1.0000 Uiso R . . .
H73 H 0.0782 1.0150 0.3239 0.0539 1.0000 Uiso R . . .
H91 H 0.2548 0.5095 0.4182 0.0450 1.0000 Uiso R . . .
H101 H 0.2738 0.5811 0.5397 0.0430 1.0000 Uiso R . . .
H121 H 0.1782 0.8102 0.2300 0.0547 1.0000 Uiso R . . .
H122 H 0.2117 0.8853 0.3003 0.0547 1.0000 Uiso R . . .
H123 H 0.1425 0.8009 0.2874 0.0547 1.0000 Uiso R . . .
H131 H 0.3009 0.7048 0.2528 0.0568 1.0000 Uiso R . . .
H132 H 0.3350 0.7821 0.3222 0.0568 1.0000 Uiso R . . .
H133 H 0.3409 0.6368 0.3246 0.0568 1.0000 Uiso R . . .
H141 H 0.1879 0.5730 0.2334 0.0702 1.0000 Uiso R . . .
H142 H 0.1514 0.5735 0.2905 0.0702 1.0000 Uiso R . . .
H143 H 0.2272 0.5069 0.3059 0.0702 1.0000 Uiso R . . .
H161 H 0.1428 0.7353 0.5568 0.0531 1.0000 Uiso R . . .
H171 H 0.1104 0.6069 0.6335 0.0720 1.0000 Uiso R . . .
H181 H 0.1968 0.5597 0.7456 0.0764 1.0000 Uiso R . . .
H191 H 0.3158 0.6439 0.7803 0.0721 1.0000 Uiso R . . .
H201 H 0.3491 0.7735 0.7035 0.0540 1.0000 Uiso R . . .
H221 H 0.3267 1.0579 0.6481 0.0387 1.0000 Uiso R . . .
H231 H 0.4459 1.1271 0.7156 0.0499 1.0000 Uiso R . . .
H241 H 0.5495 1.0181 0.7122 0.0543 1.0000 Uiso R . . .
H251 H 0.5328 0.8450 0.6374 0.0505 1.0000 Uiso R . . .
H261 H 0.4137 0.7731 0.5714 0.0423 1.0000 Uiso R . . .
H291 H 0.2719 1.3632 0.5267 0.0510 1.0000 Uiso R . . .
H292 H 0.2824 1.2259 0.5541 0.0510 1.0000 Uiso R . . .
H301 H 0.2458 1.4244 0.6174 0.0666 1.0000 Uiso R . . .
H302 H 0.2467 1.2848 0.6395 0.0666 1.0000 Uiso R . . .
H311 H 0.3439 1.4387 0.7163 0.0794 1.0000 Uiso R . . .
H312 H 0.3615 1.2967 0.7166 0.0794 1.0000 Uiso R . . .
H321 H 0.3982 1.4828 0.6419 0.0702 1.0000 Uiso R . . .
H322 H 0.4476 1.3717 0.6821 0.0702 1.0000 Uiso R . . .
H331 H -0.1083 1.2275 0.5575 0.1071 0.362(8) Uiso R P 1 1
H332 H -0.0333 1.1613 0.5987 0.1071 0.362(8) Uiso R P 1 1
H341 H -0.0948 1.3729 0.6317 0.1056 0.362(8) Uiso R P 1 1
H342 H -0.0359 1.2808 0.6802 0.1056 0.362(8) Uiso R P 1 1
H351 H 0.0080 1.4855 0.6595 0.1048 0.362(8) Uiso R P 1 1
H352 H 0.0611 1.3721 0.6685 0.1048 0.362(8) Uiso R P 1 1
H361 H -0.0216 1.4743 0.5483 0.0823 0.362(8) Uiso R P 1 1
H362 H 0.0587 1.4243 0.5664 0.0823 0.362(8) Uiso R P 1 1
H3311 H -0.0874 1.2562 0.5822 0.1117 0.638(8) Uiso R P 1 2
H3312 H -0.0467 1.1285 0.5894 0.1117 0.638(8) Uiso R P 1 2
H3411 H -0.0228 1.2724 0.6896 0.0944 0.638(8) Uiso R P 1 2
H3412 H 0.0362 1.1766 0.6857 0.0944 0.638(8) Uiso R P 1 2
H3511 H 0.0441 1.4302 0.6736 0.0961 0.638(8) Uiso R P 1 2
H3512 H 0.1058 1.3352 0.6757 0.0961 0.638(8) Uiso R P 1 2
H3611 H 0.0033 1.4388 0.5628 0.0688 0.638(8) Uiso R P 1 2
H3612 H 0.0775 1.3753 0.5680 0.0688 0.638(8) Uiso R P 1 2
H371 H 0.5376 1.3835 0.5874 0.0745 0.5000 Uiso R . . .
H372 H 0.5886 1.3673 0.5436 0.0745 0.5000 Uiso R . . .
H381 H 0.5542 1.5799 0.5766 0.0943 0.5000 Uiso R . . .
H382 H 0.5806 1.5606 0.5132 0.0943 0.5000 Uiso R . . .
H391 H 0.4701 1.6360 0.4521 0.0782 0.5000 Uiso R . . .
H392 H 0.4371 1.5823 0.5059 0.0782 0.5000 Uiso R . . .
H401 H 0.4632 1.4595 0.3983 0.0897 0.5000 Uiso R . . .
H402 H 0.3961 1.4445 0.4228 0.0897 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'
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 C 4.2.6.8 and 6.1.1.4'
K 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Fe1 C8 . 85.51(12) yes
C1 . Fe1 C27 . 97.39(15) yes
C8 . Fe1 C27 . 174.97(15) yes
C1 . Fe1 C28 . 150.96(15) yes
C8 . Fe1 C28 . 87.17(14) yes
C27 . Fe1 C28 . 88.33(16) yes
C29 . O3 C32 . 106.13(7) yes
C33 . O4 C36 . 106.25(7) yes
C37 . O5 C40 . 106.27(7) yes
C331 . O41 C361 . 106.18(7) yes
C1 . N1 C2 . 110.0(3) yes
C1 . N1 C4 . 127.6(3) yes
C2 . N1 C4 . 122.4(3) yes
C1 . N2 C3 . 109.5(3) yes
C1 . N2 B1 . 125.3(3) yes
C3 . N2 B1 . 125.1(3) yes
C8 . N3 C9 . 109.4(3) yes
C8 . N3 C11 . 125.9(3) yes
C9 . N3 C11 . 124.6(3) yes
C8 . N4 C10 . 109.7(3) yes
C8 . N4 B1 . 124.0(3) yes
C10 . N4 B1 . 126.2(3) yes
N1 . C1 N2 . 105.3(3) yes
N1 . C1 Fe1 . 136.3(2) yes
N2 . C1 Fe1 . 117.9(2) yes
N1 . C2 C3 . 106.8(3) yes
N1 . C2 H21 . 125.8 no
C3 . C2 H21 . 127.4 no
N2 . C3 C2 . 108.3(3) yes
N2 . C3 H31 . 125.7 no
C2 . C3 H31 . 126.1 no
N1 . C4 C5 . 109.1(3) yes
N1 . C4 C6 . 109.1(3) yes
C5 . C4 C6 . 110.0(4) yes
N1 . C4 C7 . 109.2(3) yes
C5 . C4 C7 . 111.2(4) yes
C6 . C4 C7 . 108.1(3) yes
C4 . C5 H51 . 110.1 no
C4 . C5 H52 . 109.8 no
H51 . C5 H52 . 109.5 no
C4 . C5 H53 . 108.5 no
H51 . C5 H53 . 109.5 no
H52 . C5 H53 . 109.5 no
C4 . C6 H61 . 110.2 no
C4 . C6 H62 . 109.0 no
H61 . C6 H62 . 109.5 no
C4 . C6 H63 . 109.2 no
H61 . C6 H63 . 109.5 no
H62 . C6 H63 . 109.5 no
C4 . C7 H71 . 109.9 no
C4 . C7 H72 . 108.7 no
H71 . C7 H72 . 109.5 no
C4 . C7 H73 . 109.8 no
H71 . C7 H73 . 109.5 no
H72 . C7 H73 . 109.5 no
N3 . C8 N4 . 105.9(3) yes
N3 . C8 Fe1 . 133.6(2) yes
N4 . C8 Fe1 . 120.0(2) yes
N3 . C9 C10 . 107.0(3) yes
N3 . C9 H91 . 125.9 no
C10 . C9 H91 . 127.1 no
N4 . C10 C9 . 107.9(3) yes
N4 . C10 H101 . 126.4 no
C9 . C10 H101 . 125.7 no
N3 . C11 C12 . 108.7(3) yes
N3 . C11 C13 . 109.9(3) yes
C12 . C11 C13 . 110.3(3) yes
N3 . C11 C14 . 108.5(3) yes
C12 . C11 C14 . 109.8(3) yes
C13 . C11 C14 . 109.7(3) yes
C11 . C12 H121 . 110.3 no
C11 . C12 H122 . 110.0 no
H121 . C12 H122 . 109.5 no
C11 . C12 H123 . 108.1 no
H121 . C12 H123 . 109.5 no
H122 . C12 H123 . 109.5 no
C11 . C13 H131 . 109.3 no
C11 . C13 H132 . 109.3 no
H131 . C13 H132 . 109.5 no
C11 . C13 H133 . 109.8 no
H131 . C13 H133 . 109.5 no
H132 . C13 H133 . 109.5 no
C11 . C14 H141 . 110.1 no
C11 . C14 H142 . 108.5 no
H141 . C14 H142 . 109.5 no
C11 . C14 H143 . 109.8 no
H141 . C14 H143 . 109.5 no
H142 . C14 H143 . 109.5 no
C16 . C15 C20 . 116.3(3) yes
C16 . C15 B1 . 121.0(3) yes
C20 . C15 B1 . 122.6(3) yes
C15 . C16 C17 . 122.0(4) yes
C15 . C16 H161 . 118.8 no
C17 . C16 H161 . 119.1 no
C16 . C17 C18 . 120.2(5) yes
C16 . C17 H171 . 119.1 no
C18 . C17 H171 . 120.7 no
C17 . C18 C19 . 119.4(4) yes
C17 . C18 H181 . 119.8 no
C19 . C18 H181 . 120.8 no
C18 . C19 C20 . 120.7(5) yes
C18 . C19 H191 . 119.8 no
C20 . C19 H191 . 119.4 no
C19 . C20 C15 . 121.4(4) yes
C19 . C20 H201 . 119.4 no
C15 . C20 H201 . 119.2 no
C22 . C21 C26 . 115.8(3) yes
C22 . C21 B1 . 120.6(3) yes
C26 . C21 B1 . 123.0(3) yes
C21 . C22 C23 . 122.7(3) yes
C21 . C22 H221 . 118.7 no
C23 . C22 H221 . 118.6 no
C22 . C23 C24 . 119.7(3) yes
C22 . C23 H231 . 120.5 no
C24 . C23 H231 . 119.8 no
C23 . C24 C25 . 119.4(3) yes
C23 . C24 H241 . 120.0 no
C25 . C24 H241 . 120.6 no
C24 . C25 C26 . 120.6(4) yes
C24 . C25 H251 . 119.5 no
C26 . C25 H251 . 119.9 no
C21 . C26 C25 . 121.9(3) yes
C21 . C26 H261 . 118.9 no
C25 . C26 H261 . 119.3 no
O1 . C27 Fe1 . 173.6(3) yes
O2 . C28 Fe1 . 168.5(3) yes
O3 . C29 C30 . 107.51(7) yes
O3 . C29 H291 . 110.5 no
C30 . C29 H291 . 109.7 no
O3 . C29 H292 . 109.6 no
C30 . C29 H292 . 110.1 no
H291 . C29 H292 . 109.5 no
C29 . C30 C31 . 104.18(7) yes
C29 . C30 H301 . 111.0 no
C31 . C30 H301 . 110.9 no
C29 . C30 H302 . 110.7 no
C31 . C30 H302 . 110.5 no
H301 . C30 H302 . 109.5 no
C30 . C31 C32 . 104.01(7) yes
C30 . C31 H311 . 110.7 no
C32 . C31 H311 . 110.8 no
C30 . C31 H312 . 111.0 no
C32 . C31 H312 . 110.8 no
H311 . C31 H312 . 109.5 no
C31 . C32 O3 . 107.29(7) yes
C31 . C32 H321 . 110.1 no
O3 . C32 H321 . 110.6 no
C31 . C32 H322 . 109.9 no
O3 . C32 H322 . 109.5 no
H321 . C32 H322 . 109.5 no
O4 . C33 C34 . 107.52(7) yes
O4 . C33 H331 . 110.4 no
C34 . C33 H331 . 106.6 no
O4 . C33 H332 . 107.7 no
C34 . C33 H332 . 115.2 no
H331 . C33 H332 . 109.5 no
C33 . C34 C35 . 104.21(7) yes
C33 . C34 H341 . 115.2 no
C35 . C34 H341 . 115.0 no
C33 . C34 H342 . 106.0 no
C35 . C34 H342 . 106.3 no
H341 . C34 H342 . 109.5 no
C34 . C35 C36 . 104.21(7) yes
C34 . C35 H351 . 108.2 no
C36 . C35 H351 . 114.2 no
C34 . C35 H352 . 115.7 no
C36 . C35 H352 . 105.1 no
H351 . C35 H352 . 109.5 no
O4 . C36 C35 . 107.53(7) yes
O4 . C36 H361 . 106.5 no
C35 . C36 H361 . 104.7 no
O4 . C36 H362 . 113.6 no
C35 . C36 H362 . 114.4 no
H361 . C36 H362 . 109.5 no
O5 . C37 C38 . 107.61(7) yes
O5 . C37 H371 . 112.8 no
C38 . C37 H371 . 110.9 no
O5 . C37 H372 . 107.3 no
C38 . C37 H372 . 108.7 no
H371 . C37 H372 . 109.5 no
C37 . C38 C39 2_686 21.7(7) yes
C37 . C38 C39 . 104.21(7) yes
C39 2_686 C38 C39 . 86.6(8) yes
C37 . C38 H381 . 110.1 no
C39 2_686 C38 H381 . 129.6 no
C39 . C38 H381 . 111.8 no
C37 . C38 H382 . 112.1 no
C39 2_686 C38 H382 . 107.3 no
C39 . C38 H382 . 109.1 no
H381 . C38 H382 . 109.5 no
C38 . C39 C40 2_686 15.2(6) yes
C38 . C39 C38 2_686 93.4(8) yes
C40 2_686 C39 C38 2_686 99.0(8) yes
C38 . C39 C40 . 104.17(7) yes
C40 2_686 C39 C40 . 113.7(3) yes
C38 2_686 C39 C40 . 21.1(7) yes
C38 . C39 H391 . 112.0 no
C40 2_686 C39 H391 . 116.4 no
C38 2_686 C39 H391 . 131.4 no
C40 . C39 H391 . 110.2 no
C38 . C39 H392 . 109.2 no
C40 2_686 C39 H392 . 94.3 no
C38 2_686 C39 H392 . 99.3 no
C40 . C39 H392 . 111.7 no
H391 . C39 H392 . 109.5 no
C39 . C40 O5 . 107.54(7) yes
C39 . C40 C39 2_686 66.3(3) yes
O5 . C40 C39 2_686 44.8(3) yes
C39 . C40 H401 . 110.9 no
O5 . C40 H401 . 110.6 no
C39 2_686 C40 H401 . 109.7 no
C39 . C40 H402 . 109.2 no
O5 . C40 H402 . 109.1 no
C39 2_686 C40 H402 . 139.2 no
H401 . C40 H402 . 109.5 no
O41 . C331 C341 . 107.49(7) yes
O41 . C331 H3311 . 109.9 no
C341 . C331 H3311 . 111.3 no
O41 . C331 H3312 . 109.2 no
C341 . C331 H3312 . 109.5 no
H3311 . C331 H3312 . 109.5 no
C331 . C341 C351 . 104.35(7) yes
C331 . C341 H3411 . 109.5 no
C351 . C341 H3411 . 110.7 no
C331 . C341 H3412 . 111.7 no
C351 . C341 H3412 . 111.1 no
H3411 . C341 H3412 . 109.5 no
C341 . C351 C361 . 104.32(7) yes
C341 . C351 H3511 . 110.7 no
C361 . C351 H3511 . 110.7 no
C341 . C351 H3512 . 110.3 no
C361 . C351 H3512 . 111.2 no
H3511 . C351 H3512 . 109.5 no
C351 . C361 O41 . 107.49(7) yes
C351 . C361 H3611 . 110.1 no
O41 . C361 H3611 . 109.6 no
C351 . C361 H3612 . 109.4 no
O41 . C361 H3612 . 110.7 no
H3611 . C361 H3612 . 109.5 no
C15 . B1 C21 . 110.2(3) yes
C15 . B1 N4 . 107.6(3) yes
C21 . B1 N4 . 111.9(3) yes
C15 . B1 N2 . 109.3(3) yes
C21 . B1 N2 . 112.3(3) yes
N4 . B1 N2 . 105.4(3) 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 C1 . 2.002(3) yes
Fe1 C8 . 1.989(3) yes
Fe1 C27 . 1.727(3) yes
Fe1 C28 . 1.708(4) yes
O1 C27 . 1.181(4) yes
O2 C28 . 1.190(4) yes
O3 C29 . 1.447(3) yes
O3 C32 . 1.423(3) yes
O4 C33 . 1.446(5) yes
O4 C36 . 1.422(6) yes
O5 C37 . 1.452(5) yes
O5 C40 . 1.436(5) yes
O41 C331 . 1.394(5) yes
O41 C361 . 1.402(5) yes
N1 C1 . 1.376(4) yes
N1 C2 . 1.387(4) yes
N1 C4 . 1.496(4) yes
N2 C1 . 1.360(4) yes
N2 C3 . 1.388(4) yes
N2 B1 . 1.578(4) yes
N3 C8 . 1.366(4) yes
N3 C9 . 1.390(5) yes
N3 C11 . 1.500(4) yes
N4 C8 . 1.349(4) yes
N4 C10 . 1.385(4) yes
N4 B1 . 1.581(4) yes
C2 C3 . 1.340(5) yes
C2 H21 . 0.950 no
C3 H31 . 0.950 no
C4 C5 . 1.521(6) yes
C4 C6 . 1.526(6) yes
C4 C7 . 1.523(5) yes
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 H71 . 0.950 no
C7 H72 . 0.950 no
C7 H73 . 0.950 no
C9 C10 . 1.336(5) yes
C9 H91 . 0.950 no
C10 H101 . 0.950 no
C11 C12 . 1.513(5) yes
C11 C13 . 1.521(5) yes
C11 C14 . 1.525(5) yes
C12 H121 . 0.950 no
C12 H122 . 0.950 no
C12 H123 . 0.950 no
C13 H131 . 0.950 no
C13 H132 . 0.950 no
C13 H133 . 0.950 no
C14 H141 . 0.950 no
C14 H142 . 0.950 no
C14 H143 . 0.950 no
C15 C16 . 1.398(5) yes
C15 C20 . 1.390(5) yes
C15 B1 . 1.636(5) yes
C16 C17 . 1.390(6) yes
C16 H161 . 0.950 no
C17 C18 . 1.370(7) yes
C17 H171 . 0.950 no
C18 C19 . 1.363(7) yes
C18 H181 . 0.950 no
C19 C20 . 1.400(5) yes
C19 H191 . 0.950 no
C20 H201 . 0.950 no
C21 C22 . 1.401(5) yes
C21 C26 . 1.404(5) yes
C21 B1 . 1.607(5) yes
C22 C23 . 1.390(5) yes
C22 H221 . 0.950 no
C23 C24 . 1.384(6) yes
C23 H231 . 0.950 no
C24 C25 . 1.379(6) yes
C24 H241 . 0.950 no
C25 C26 . 1.390(5) yes
C25 H251 . 0.950 no
C26 H261 . 0.950 no
C29 C30 . 1.503(3) yes
C29 H291 . 0.950 no
C29 H292 . 0.950 no
C30 C31 . 1.497(4) yes
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C31 C32 . 1.447(4) yes
C31 H311 . 0.950 no
C31 H312 . 0.950 no
C32 H321 . 0.950 no
C32 H322 . 0.950 no
C33 C34 . 1.413(6) yes
C33 H331 . 0.950 no
C33 H332 . 0.950 no
C34 C35 . 1.470(5) yes
C34 H341 . 0.950 no
C34 H342 . 0.950 no
C35 C36 . 1.413(6) yes
C35 H351 . 0.950 no
C35 H352 . 0.950 no
C36 H361 . 0.950 no
C36 H362 . 0.950 no
C37 C38 . 1.458(5) yes
C37 H371 . 0.950 no
C37 H372 . 0.950 no
C38 C39 2_686 1.141(11) yes
C38 C39 . 1.474(5) yes
C38 H381 . 0.950 no
C38 H382 . 0.950 no
C39 C40 2_686 1.822(14) yes
C39 C40 . 1.436(5) yes
C39 H391 . 0.950 no
C39 H392 . 0.950 no
C40 H401 . 0.950 no
C40 H402 . 0.950 no
C331 C341 . 1.390(5) yes
C331 H3311 . 0.950 no
C331 H3312 . 0.950 no
C341 C351 . 1.539(5) yes
C341 H3411 . 0.950 no
C341 H3412 . 0.950 no
C351 C361 . 1.410(5) yes
C351 H3511 . 0.950 no
C351 H3512 . 0.950 no
C361 H3611 . 0.950 no
C361 H3612 . 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
C8 Fe1 C1 N1 -137.4(4) no
C8 Fe1 C1 N2 51.9(2) no
C27 Fe1 C1 N1 46.8(4) no
C27 Fe1 C1 N2 -124.0(3) no
C28 Fe1 C1 N1 146.7(3) no
C28 Fe1 C1 N2 -24.1(4) no
C1 Fe1 C8 N3 138.0(4) no
C1 Fe1 C8 N4 -50.7(3) no
C28 Fe1 C8 N3 -70.2(4) no
C28 Fe1 C8 N4 101.2(3) no
C1 Fe1 C27 K1 100.04(12) no
C28 Fe1 C27 K1 -51.39(14) no
C1 Fe1 C28 K1 -48.8(3) no
C8 Fe1 C28 K1 -124.36(12) no
C27 Fe1 C28 K1 53.41(13) no
O3 K1 O2 C28 -10.1(3) no
O5 K1 O2 C28 -106.6(2) no
C27 K1 O2 C28 -24.4(2) no
O2 K1 O3 C29 18.9(3) no
O2 K1 O3 C32 165.1(3) no
O5 K1 O3 C29 122.8(2) no
O5 K1 O3 C32 -91.0(3) no
C27 K1 O3 C29 32.08(18) no
C27 K1 O3 C32 178.3(3) no
C28 K1 O3 C29 13.9(2) no
C28 K1 O3 C32 160.1(3) no
O2 K1 O5 C37 -134.4(4) no
O2 K1 O5 C40 91.9(6) no
O3 K1 O5 C37 74.7(4) no
O3 K1 O5 C40 -59.1(6) no
C27 K1 O5 C37 160.1(5) no
C27 K1 O5 C40 26.4(6) no
C28 K1 O5 C37 -158.2(4) no
C28 K1 O5 C40 68.0(6) no
O2 K1 C27 Fe1 50.80(13) no
O2 K1 C27 O1 -125.1(3) no
O3 K1 C27 Fe1 -122.39(14) no
O3 K1 C27 O1 61.7(2) no
O5 K1 C27 Fe1 159.41(17) no
O5 K1 C27 O1 -16.5(3) no
C28 K1 C27 Fe1 37.87(13) no
C28 K1 C27 O1 -138.1(3) no
O2 K1 C28 Fe1 173.2(3) no
O3 K1 C28 Fe1 -12.99(18) no
O3 K1 C28 O2 173.84(19) no
O5 K1 C28 Fe1 -105.36(17) no
O5 K1 C28 O2 81.5(2) no
C27 K1 C28 Fe1 -38.51(13) no
C27 K1 C28 O2 148.3(3) no
K1 O3 C29 C30 142.4(2) no
C32 O3 C29 C30 -14.0(3) no
K1 O3 C32 C31 -117.3(3) no
C29 O3 C32 C31 30.1(3) no
K1 O5 C37 C38 -150.9(6) no
C40 O5 C37 C38 -2.6(10) no
K1 O5 C40 C39 115.9(8) no
C37 O5 C40 C39 -17.5(11) no
C331 O41 C361 C351 29.1(9) no
C361 O41 C331 C341 -33.0(8) no
C2 N1 C1 N2 3.2(4) no
C4 N1 C1 Fe1 13.9(6) no
C1 N1 C2 C3 -1.5(4) no
C4 N1 C2 C3 176.4(3) no
C4 N1 C1 N2 -174.6(3) no
C2 N1 C1 Fe1 -168.4(3) no
C1 N1 C4 C7 28.7(5) no
C2 N1 C4 C5 89.5(4) no
C2 N1 C4 C6 -30.7(5) no
C2 N1 C4 C7 -148.8(3) no
C1 N1 C4 C6 146.7(4) no
C1 N1 C4 C5 -93.1(5) no
C3 N2 C1 N1 -3.6(4) no
C3 N2 C1 Fe1 169.8(2) no
C1 N2 C3 C2 2.8(4) no
B1 N2 C3 C2 -173.7(3) no
C1 N2 B1 N4 -39.2(4) no
C1 N2 B1 C15 -154.6(3) no
C1 N2 B1 C21 82.9(4) no
B1 N2 C1 Fe1 -13.7(4) no
B1 N2 C1 N1 172.9(3) no
C3 N2 B1 C21 -101.2(4) no
C3 N2 B1 C15 21.4(4) no
C3 N2 B1 N4 136.8(3) no
C11 N3 C8 Fe1 -10.6(6) no
C11 N3 C8 N4 177.3(3) no
C9 N3 C8 N4 -1.8(4) no
C11 N3 C9 C10 -178.1(4) no
C8 N3 C11 C12 -34.3(5) no
C8 N3 C9 C10 1.0(4) no
C8 N3 C11 C14 -153.7(4) no
C9 N3 C11 C12 144.7(4) no
C9 N3 C11 C13 -94.6(4) no
C9 N3 C11 C14 25.3(5) no
C9 N3 C8 Fe1 170.4(3) no
C8 N3 C11 C13 86.5(4) no
C10 N4 C8 N3 2.0(4) no
C10 N4 C8 Fe1 -171.5(3) no
C8 N4 C10 C9 -1.4(4) no
B1 N4 C10 C9 177.0(3) no
C8 N4 B1 N2 41.4(4) no
C8 N4 B1 C15 158.0(3) no
C8 N4 B1 C21 -80.9(4) no
C10 N4 B1 N2 -136.8(3) no
C10 N4 B1 C15 -20.2(5) no
C10 N4 B1 C21 100.9(4) no
B1 N4 C8 N3 -176.4(3) no
B1 N4 C8 Fe1 10.1(5) no
N1 C2 C3 N2 -0.8(4) no
N3 C9 C10 N4 0.2(5) no
C16 C15 C20 C19 -0.3(6) no
C20 C15 C16 C17 0.4(6) no
B1 C15 C16 C17 176.3(4) no
C16 C15 B1 N4 -61.5(4) no
C16 C15 B1 C21 176.3(3) no
C20 C15 B1 N2 -132.0(3) no
C20 C15 B1 N4 114.1(4) no
C20 C15 B1 C21 -8.2(4) no
C16 C15 B1 N2 52.4(4) no
B1 C15 C20 C19 -176.0(4) no
C15 C16 C17 C18 -1.2(7) no
C16 C17 C18 C19 1.8(7) no
C17 C18 C19 C20 -1.7(7) no
C18 C19 C20 C15 0.9(7) no
B1 C21 C22 C23 171.3(3) no
C26 C21 C22 C23 -0.4(5) no
C22 C21 B1 N2 43.8(4) no
C22 C21 C26 C25 0.0(5) no
B1 C21 C26 C25 -171.4(3) no
C26 C21 B1 N2 -145.2(3) no
C26 C21 B1 N4 -26.9(4) no
C26 C21 B1 C15 92.7(4) no
C22 C21 B1 N4 162.1(3) no
C22 C21 B1 C15 -78.3(4) no
C21 C22 C23 C24 0.5(5) no
C22 C23 C24 C25 -0.2(6) no
C23 C24 C25 C26 -0.1(6) no
C24 C25 C26 C21 0.2(6) no
O3 C29 C30 C31 -6.4(4) no
C29 C30 C31 C32 23.9(4) no
C30 C31 C32 O3 -33.8(4) no
O5 C37 C38 C39 20.9(10) no
C37 C38 C39 C40 -31.1(10) no
C38 C39 C40 O5 30.4(11) no
O41 C331 C341 C351 23.1(9) no
C331 C341 C351 C361 -5.3(9) no
C341 C351 C361 O41 -14.2(9) no
