#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/05/7020579.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_7020579
loop_
_publ_author_name
'Jones, Michael W.'
'Baldwin, Jack E.'
'Cowley, Andrew R.'
'Dilworth, Jonathan R.'
'Karpov, Alexei'
'Smiljanic, Nicolas'
'Thompson, Amber L.'
'Adlington, Robert M.'
_publ_section_title
;
 Synthesis of new bulky bis(pyrazolyl)methane carboxylate
 (heteroscorpionate) ligands and their complexes with iron, manganese and
 nickel.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14068
_journal_page_last               14086
_journal_paper_doi               10.1039/c2dt31859h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C88 H94 Fe N8 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C90 H98 Cl4 Fe N8 O12'
_chemical_formula_weight         1681.47
_chemical_melting_point          ?
_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
_audit_creation_date             11-02-16
_audit_creation_method           CRYSTALS_ver_14.18
_cell_angle_alpha                80.272(3)
_cell_angle_beta                 66.147(4)
_cell_angle_gamma                85.055(3)
_cell_formula_units_Z            1
_cell_length_a                   12.5703(5)
_cell_length_b                   13.0224(5)
_cell_length_c                   14.5998(6)
_cell_measurement_reflns_used    8705
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     2153.94(16)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22779
_diffrn_reflns_theta_full        73.603
_diffrn_reflns_theta_max         75.879
_diffrn_reflns_theta_min         3.346
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies (Oxford Diffraction, 2002),
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear_pale_yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0038675
_refine_ls_shift/su_mean         0.0000839
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[σ²(F²) + ( 0.05P)² + 1.29P]
,where P=(max(Fo²,0) + 2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1234
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1233
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                7313
_reflns_number_total             8892
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.81
_oxford_diffrn_Wilson_scale      0.09
_oxford_refine_ls_r_factor_ref   0.0544
_oxford_refine_ls_scale          3.80(4)
_oxford_reflns_number_all        8892
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 037mwj10/6328
_cod_data_source_file            c2dt31859h.txt
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C90 H98 Cl4 Fe1 N8 O12'
_cod_database_code               7020579
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
EQUIV PART(1001,OCC) PART(1002,OCC)
WEIGHT -1 PART(1002,OCC)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 193,X'S) H ( 192,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 203,X'S) H ( 202,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 ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 292,X'S) H ( 293,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 302,X'S) H ( 303,X'S) H ( 301,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)
RIDE C ( 38,X'S) H ( 381,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 42,X'S) H ( 421,X'S) H ( 422,X'S) H ( 423,X'S)
RIDE C ( 43,X'S) H ( 431,X'S) H ( 432,X'S) H ( 433,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 50,X'S) H ( 503,X'S) H ( 501,X'S) H ( 502,X'S)
RIDE C ( 51,X'S) H ( 513,X'S) H ( 511,X'S) H ( 512,X'S)
RIDE C ( 52,X'S) H ( 521,X'S)
RIDE C ( 53,X'S) H ( 531,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 55,X'S) H ( 551,X'S)
RIDE C ( 570,X'S) H (5701,X'S) H (5702,X'S)
RIDE C ( 571,X'S) H (5711,X'S) H (5712,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
SAME CL(560) C(570) CL(580) AND
CONT CL(580) C(570) CL(560) AND
CONT CL(561) C(571) CL(581) AND
CONT CL(581) C(571) CL(561)
SIMU 0.01 CL(560) C(570) CL(580) AND
CONT CL(580) C(570) CL(560) AND
CONT CL(561) C(571) CL(581) AND
CONT CL(581) C(571) CL(561)
DELU 0.01 CL(560) C(570) CL(580) AND
CONT CL(580) C(570) CL(560) AND
CONT CL(561) C(571) CL(581) AND
CONT CL(581) C(571) CL(561)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0238 1.0000 Uani S . . .
O2 O 0.47998(12) 0.34870(11) 0.55696(11) 0.0269 1.0000 Uani . . . .
C3 C 0.47883(16) 0.27830(16) 0.50621(15) 0.0256 1.0000 Uani . . . .
O4 O 0.44192(15) 0.19057(12) 0.53980(12) 0.0361 1.0000 Uani . . . .
C5 C 0.53311(16) 0.30745(15) 0.38915(15) 0.0249 1.0000 Uani . . . .
N6 N 0.65093(14) 0.34776(13) 0.35245(13) 0.0245 1.0000 Uani . . . .
N7 N 0.66829(14) 0.44071(13) 0.37491(13) 0.0252 1.0000 Uani . . . .
C8 C 0.78308(17) 0.45696(16) 0.32265(15) 0.0266 1.0000 Uani . . . .
C9 C 0.83644(17) 0.37567(17) 0.26713(16) 0.0291 1.0000 Uani . . . .
C10 C 0.75022(17) 0.30663(17) 0.28701(15) 0.0274 1.0000 Uani . . . .
C11 C 0.75725(17) 0.20733(17) 0.24914(17) 0.0292 1.0000 Uani . . . .
C12 C 0.71716(19) 0.11483(18) 0.31410(19) 0.0346 1.0000 Uani . . . .
C13 C 0.7278(2) 0.02160(19) 0.2762(2) 0.0436 1.0000 Uani . . . .
C14 C 0.7807(2) 0.0215(2) 0.1726(2) 0.0482 1.0000 Uani . . . .
C15 C 0.8214(2) 0.1122(2) 0.1065(2) 0.0461 1.0000 Uani . . . .
C16 C 0.80936(19) 0.20617(19) 0.14402(18) 0.0354 1.0000 Uani . . . .
O17 O 0.84149(17) 0.30081(15) 0.08682(13) 0.0446 1.0000 Uani . . . .
C18 C 0.9078(3) 0.3111(3) -0.0204(2) 0.0547 1.0000 Uani . . . .
C19 C 0.8944(3) 0.4258(3) -0.0570(2) 0.0685 1.0000 Uani . . . .
C20 C 1.0324(3) 0.2778(4) -0.0426(3) 0.0802 1.0000 Uani . . . .
C21 C 0.84058(17) 0.54986(16) 0.32638(15) 0.0269 1.0000 Uani . . . .
C22 C 0.78648(18) 0.64781(18) 0.32866(16) 0.0318 1.0000 Uani . . . .
C23 C 0.8418(2) 0.73522(18) 0.32925(19) 0.0373 1.0000 Uani . . . .
C24 C 0.9530(2) 0.72569(19) 0.3277(2) 0.0387 1.0000 Uani . . . .
C25 C 1.0097(2) 0.62964(19) 0.32522(18) 0.0357 1.0000 Uani . . . .
C26 C 0.95479(18) 0.54139(17) 0.32388(16) 0.0302 1.0000 Uani . . . .
O27 O 1.00416(13) 0.44439(13) 0.31854(14) 0.0387 1.0000 Uani . . . .
C28 C 1.12390(19) 0.42598(19) 0.30721(19) 0.0350 1.0000 Uani . . . .
C29 C 1.1282(2) 0.4029(2) 0.4103(2) 0.0436 1.0000 Uani . . . .
C30 C 1.1656(2) 0.3357(2) 0.2477(2) 0.0467 1.0000 Uani . . . .
N31 N 0.46304(14) 0.38257(13) 0.35051(13) 0.0254 1.0000 Uani . . . .
N32 N 0.42428(14) 0.47205(13) 0.39227(13) 0.0250 1.0000 Uani . . . .
C33 C 0.39153(17) 0.53572(16) 0.32538(16) 0.0266 1.0000 Uani . . . .
C34 C 0.33260(18) 0.63694(16) 0.34767(16) 0.0288 1.0000 Uani . . . .
C35 C 0.24358(19) 0.64463(18) 0.44208(17) 0.0325 1.0000 Uani . . . .
C36 C 0.1817(2) 0.7371(2) 0.4627(2) 0.0386 1.0000 Uani . . . .
C37 C 0.2071(2) 0.8228(2) 0.3877(2) 0.0446 1.0000 Uani . . . .
C38 C 0.2959(2) 0.81684(19) 0.2933(2) 0.0421 1.0000 Uani . . . .
C39 C 0.36003(19) 0.72519(18) 0.27338(17) 0.0329 1.0000 Uani . . . .
O40 O 0.44531(14) 0.72176(13) 0.17820(13) 0.0377 1.0000 Uani . . . .
C41 C 0.5643(2) 0.7096(2) 0.1725(2) 0.0410 1.0000 Uani . . . .
C42 C 0.6045(3) 0.8088(2) 0.1875(3) 0.0550 1.0000 Uani . . . .
C43 C 0.6359(3) 0.6784(3) 0.0696(3) 0.0633 1.0000 Uani . . . .
C44 C 0.41340(18) 0.48791(17) 0.23997(16) 0.0289 1.0000 Uani . . . .
C45 C 0.45922(17) 0.39089(16) 0.25746(16) 0.0273 1.0000 Uani . . . .
C46 C 0.49779(18) 0.30869(17) 0.19130(16) 0.0301 1.0000 Uani . . . .
C47 C 0.45586(19) 0.20673(18) 0.22560(17) 0.0318 1.0000 Uani . . . .
O48 O 0.38112(14) 0.18842(12) 0.32424(12) 0.0344 1.0000 Uani . . . .
C49 C 0.3296(2) 0.08630(18) 0.36723(19) 0.0356 1.0000 Uani . . . .
C50 C 0.2247(2) 0.1048(2) 0.4615(2) 0.0448 1.0000 Uani . . . .
C51 C 0.4160(2) 0.0103(2) 0.3916(2) 0.0434 1.0000 Uani . . . .
H51 H 0.5379 0.2457 0.3607 0.0300 1.0000 Uiso R . . .
C52 C 0.4894(2) 0.1348(2) 0.1576(2) 0.0412 1.0000 Uani . . . .
C53 C 0.5627(3) 0.1645(2) 0.0572(2) 0.0473 1.0000 Uani . . . .
C54 C 0.6033(2) 0.2646(2) 0.02266(19) 0.0455 1.0000 Uani . . . .
C55 C 0.5709(2) 0.3361(2) 0.09018(18) 0.0375 1.0000 Uani . . . .
H91 H 0.9156 0.3693 0.2251 0.0346 1.0000 Uiso R . . .
H121 H 0.6828 0.1156 0.3843 0.0417 1.0000 Uiso R . . .
H131 H 0.7001 -0.0393 0.3196 0.0527 1.0000 Uiso R . . .
H141 H 0.7880 -0.0417 0.1486 0.0585 1.0000 Uiso R . . .
H151 H 0.8562 0.1111 0.0361 0.0550 1.0000 Uiso R . . .
H181 H 0.8720 0.2671 -0.0486 0.0657 1.0000 Uiso R . . .
H191 H 0.9431 0.4416 -0.1283 0.1018 1.0000 Uiso R . . .
H192 H 0.8141 0.4414 -0.0465 0.1018 1.0000 Uiso R . . .
H193 H 0.9170 0.4675 -0.0195 0.1013 1.0000 Uiso R . . .
H201 H 1.0788 0.2908 -0.1145 0.1188 1.0000 Uiso R . . .
H202 H 1.0361 0.2043 -0.0186 0.1182 1.0000 Uiso R . . .
H203 H 1.0638 0.3163 -0.0081 0.1189 1.0000 Uiso R . . .
H221 H 0.7104 0.6538 0.3304 0.0375 1.0000 Uiso R . . .
H231 H 0.8046 0.8002 0.3304 0.0445 1.0000 Uiso R . . .
H241 H 0.9906 0.7847 0.3276 0.0453 1.0000 Uiso R . . .
H251 H 1.0858 0.6240 0.3250 0.0428 1.0000 Uiso R . . .
H281 H 1.1696 0.4878 0.2676 0.0411 1.0000 Uiso R . . .
H291 H 1.0796 0.3451 0.4491 0.0639 1.0000 Uiso R . . .
H292 H 1.2070 0.3846 0.4038 0.0647 1.0000 Uiso R . . .
H293 H 1.1021 0.4641 0.4442 0.0649 1.0000 Uiso R . . .
H301 H 1.1588 0.3546 0.1837 0.0689 1.0000 Uiso R . . .
H302 H 1.2452 0.3189 0.2365 0.0697 1.0000 Uiso R . . .
H303 H 1.1191 0.2761 0.2855 0.0700 1.0000 Uiso R . . .
H351 H 0.2248 0.5843 0.4923 0.0394 1.0000 Uiso R . . .
H361 H 0.1232 0.7414 0.5275 0.0458 1.0000 Uiso R . . .
H371 H 0.1659 0.8845 0.4000 0.0539 1.0000 Uiso R . . .
H381 H 0.3127 0.8740 0.2433 0.0509 1.0000 Uiso R . . .
H411 H 0.5671 0.6536 0.2252 0.0490 1.0000 Uiso R . . .
H421 H 0.6851 0.8018 0.1784 0.0819 1.0000 Uiso R . . .
H422 H 0.5547 0.8240 0.2550 0.0818 1.0000 Uiso R . . .
H423 H 0.5967 0.8624 0.1361 0.0812 1.0000 Uiso R . . .
H431 H 0.7158 0.6664 0.0616 0.0939 1.0000 Uiso R . . .
H432 H 0.6325 0.7326 0.0157 0.0942 1.0000 Uiso R . . .
H433 H 0.6069 0.6146 0.0648 0.0936 1.0000 Uiso R . . .
H441 H 0.3972 0.5162 0.1835 0.0350 1.0000 Uiso R . . .
H491 H 0.3066 0.0609 0.3189 0.0414 1.0000 Uiso R . . .
H501 H 0.2506 0.1346 0.5050 0.0667 1.0000 Uiso R . . .
H502 H 0.1711 0.1528 0.4434 0.0668 1.0000 Uiso R . . .
H503 H 0.1881 0.0398 0.4965 0.0664 1.0000 Uiso R . . .
H511 H 0.4401 0.0361 0.4386 0.0649 1.0000 Uiso R . . .
H512 H 0.4824 0.0036 0.3303 0.0652 1.0000 Uiso R . . .
H513 H 0.3806 -0.0568 0.4199 0.0642 1.0000 Uiso R . . .
H521 H 0.4635 0.0670 0.1786 0.0483 1.0000 Uiso R . . .
H531 H 0.5836 0.1148 0.0122 0.0570 1.0000 Uiso R . . .
H541 H 0.6513 0.2848 -0.0448 0.0532 1.0000 Uiso R . . .
H551 H 0.5978 0.4048 0.0681 0.0443 1.0000 Uiso R . . .
Cl560 Cl 0.0238(6) 0.0557(5) 0.3301(3) 0.0921 0.587(13) Uani D P 1 1
C570 C 0.0443(5) 0.0882(8) 0.2062(4) 0.0812 0.587(13) Uani D P 1 1
Cl580 Cl 0.1771(4) 0.0567(7) 0.1203(3) 0.1421 0.587(13) Uani D P 1 1
H5701 H 0.0352 0.1634 0.1930 0.0953 0.587(13) Uiso R P 1 1
H5702 H -0.0137 0.0537 0.1940 0.0953 0.587(13) Uiso R P 1 1
Cl561 Cl 0.0401(7) 0.0616(6) 0.3316(5) 0.0850 0.413(13) Uani D P 1 2
C571 C 0.0254(6) 0.0392(15) 0.2257(10) 0.1046 0.413(13) Uani D P 1 2
Cl581 Cl 0.1490(7) 0.0035(7) 0.1317(6) 0.1134 0.413(13) Uani D P 1 2
H5711 H -0.0046 0.1030 0.1988 0.1270 0.413(13) Uiso R P 1 2
H5712 H -0.0299 -0.0167 0.2454 0.1271 0.413(13) Uiso R P 1 2
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 0.0181 0.0091 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'
Cl 0.3639 0.7018 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 -1.1336 3.1974 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'
N 0.0311 0.0180 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 0.0492 0.0322 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'
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
N32 2_666 Fe1 N7 2_666 81.06(6) yes
N32 2_666 Fe1 O2 2_666 88.32(6) yes
N7 2_666 Fe1 O2 2_666 83.57(6) yes
N32 2_666 Fe1 O2 . 91.68(6) yes
N7 2_666 Fe1 O2 . 96.43(6) yes
O2 2_666 Fe1 O2 . 179.994 yes
N32 2_666 Fe1 N7 . 98.94(6) yes
N7 2_666 Fe1 N7 . 179.995 yes
O2 2_666 Fe1 N7 . 96.43(6) yes
O2 . Fe1 N7 . 83.57(6) yes
N32 2_666 Fe1 N32 . 179.995 yes
N7 2_666 Fe1 N32 . 98.94(6) yes
O2 2_666 Fe1 N32 . 91.68(6) yes
O2 . Fe1 N32 . 88.32(6) yes
N7 . Fe1 N32 . 81.06(6) yes
Fe1 . O2 C3 . 123.37(13) yes
O2 . C3 O4 . 126.9(2) yes
O2 . C3 C5 . 116.24(17) yes
O4 . C3 C5 . 116.86(18) yes
C3 . C5 N6 . 111.83(15) yes
C3 . C5 N31 . 113.40(16) yes
N6 . C5 N31 . 108.83(16) yes
C3 . C5 H51 . 107.7 no
N6 . C5 H51 . 108.2 no
N31 . C5 H51 . 106.6 no
C5 . N6 N7 . 120.53(16) yes
C5 . N6 C10 . 126.53(17) yes
N7 . N6 C10 . 112.61(16) yes
Fe1 . N7 N6 . 111.37(11) yes
Fe1 . N7 C8 . 143.67(14) yes
N6 . N7 C8 . 104.34(16) yes
N7 . C8 C9 . 110.84(18) yes
N7 . C8 C21 . 122.61(19) yes
C9 . C8 C21 . 126.56(19) yes
C8 . C9 C10 . 106.35(18) yes
C8 . C9 H91 . 126.7 no
C10 . C9 H91 . 126.9 no
C9 . C10 N6 . 105.84(18) yes
C9 . C10 C11 . 129.69(19) yes
N6 . C10 C11 . 124.47(18) yes
C10 . C11 C12 . 122.1(2) yes
C10 . C11 C16 . 118.51(19) yes
C12 . C11 C16 . 119.4(2) yes
C11 . C12 C13 . 120.8(2) yes
C11 . C12 H121 . 119.3 no
C13 . C12 H121 . 119.9 no
C12 . C13 C14 . 119.1(2) yes
C12 . C13 H131 . 120.4 no
C14 . C13 H131 . 120.5 no
C13 . C14 C15 . 121.2(2) yes
C13 . C14 H141 . 118.0 no
C15 . C14 H141 . 120.8 no
C14 . C15 C16 . 119.9(3) yes
C14 . C15 H151 . 120.3 no
C16 . C15 H151 . 119.8 no
C11 . C16 C15 . 119.6(2) yes
C11 . C16 O17 . 115.0(2) yes
C15 . C16 O17 . 125.4(2) yes
C16 . O17 C18 . 121.6(2) yes
O17 . C18 C19 . 103.8(3) yes
O17 . C18 C20 . 110.3(3) yes
C19 . C18 C20 . 113.0(3) yes
O17 . C18 H181 . 107.9 no
C19 . C18 H181 . 111.0 no
C20 . C18 H181 . 110.7 no
C18 . C19 H191 . 109.6 no
C18 . C19 H192 . 109.5 no
H191 . C19 H192 . 109.4 no
C18 . C19 H193 . 109.6 no
H191 . C19 H193 . 109.5 no
H192 . C19 H193 . 109.3 no
C18 . C20 H201 . 110.4 no
C18 . C20 H202 . 109.5 no
H201 . C20 H202 . 109.3 no
C18 . C20 H203 . 109.7 no
H201 . C20 H203 . 109.0 no
H202 . C20 H203 . 108.9 no
C8 . C21 C22 . 121.43(18) yes
C8 . C21 C26 . 120.27(19) yes
C22 . C21 C26 . 118.25(19) yes
C21 . C22 C23 . 121.3(2) yes
C21 . C22 H221 . 118.5 no
C23 . C22 H221 . 120.2 no
C22 . C23 C24 . 119.8(2) yes
C22 . C23 H231 . 120.3 no
C24 . C23 H231 . 119.9 no
C23 . C24 C25 . 120.5(2) yes
C23 . C24 H241 . 119.9 no
C25 . C24 H241 . 119.6 no
C24 . C25 C26 . 120.0(2) yes
C24 . C25 H251 . 119.7 no
C26 . C25 H251 . 120.3 no
C21 . C26 C25 . 120.1(2) yes
C21 . C26 O27 . 115.41(19) yes
C25 . C26 O27 . 124.49(19) yes
C26 . O27 C28 . 121.29(17) yes
O27 . C28 C29 . 109.4(2) yes
O27 . C28 C30 . 104.71(18) yes
C29 . C28 C30 . 113.3(2) yes
O27 . C28 H281 . 109.3 no
C29 . C28 H281 . 110.6 no
C30 . C28 H281 . 109.4 no
C28 . C29 H291 . 109.4 no
C28 . C29 H292 . 110.1 no
H291 . C29 H292 . 108.2 no
C28 . C29 H293 . 109.5 no
H291 . C29 H293 . 110.3 no
H292 . C29 H293 . 109.2 no
C28 . C30 H301 . 109.3 no
C28 . C30 H302 . 109.9 no
H301 . C30 H302 . 109.6 no
C28 . C30 H303 . 109.2 no
H301 . C30 H303 . 109.9 no
H302 . C30 H303 . 108.9 no
C5 . N31 N32 . 119.48(16) yes
C5 . N31 C45 . 125.83(18) yes
N32 . N31 C45 . 111.66(16) yes
Fe1 . N32 N31 . 114.64(12) yes
Fe1 . N32 C33 . 133.14(14) yes
N31 . N32 C33 . 105.12(16) yes
N32 . C33 C34 . 121.91(19) yes
N32 . C33 C44 . 110.39(18) yes
C34 . C33 C44 . 127.52(19) yes
C33 . C34 C35 . 120.0(2) yes
C33 . C34 C39 . 121.0(2) yes
C35 . C34 C39 . 118.8(2) yes
C34 . C35 C36 . 121.2(2) yes
C34 . C35 H351 . 118.6 no
C36 . C35 H351 . 120.2 no
C35 . C36 C37 . 119.5(2) yes
C35 . C36 H361 . 120.0 no
C37 . C36 H361 . 120.5 no
C36 . C37 C38 . 120.2(2) yes
C36 . C37 H371 . 120.4 no
C38 . C37 H371 . 119.4 no
C37 . C38 C39 . 120.4(2) yes
C37 . C38 H381 . 120.1 no
C39 . C38 H381 . 119.5 no
C34 . C39 C38 . 119.9(2) yes
C34 . C39 O40 . 121.5(2) yes
C38 . C39 O40 . 118.6(2) yes
C39 . O40 C41 . 115.60(18) yes
O40 . C41 C42 . 110.8(2) yes
O40 . C41 C43 . 105.2(2) yes
C42 . C41 C43 . 112.9(2) yes
O40 . C41 H411 . 108.9 no
C42 . C41 H411 . 109.2 no
C43 . C41 H411 . 109.7 no
C41 . C42 H421 . 110.2 no
C41 . C42 H422 . 108.4 no
H421 . C42 H422 . 111.4 no
C41 . C42 H423 . 106.3 no
H421 . C42 H423 . 109.4 no
H422 . C42 H423 . 111.1 no
C41 . C43 H431 . 109.7 no
C41 . C43 H432 . 111.0 no
H431 . C43 H432 . 109.3 no
C41 . C43 H433 . 109.1 no
H431 . C43 H433 . 108.1 no
H432 . C43 H433 . 109.7 no
C33 . C44 C45 . 106.38(18) yes
C33 . C44 H441 . 126.5 no
C45 . C44 H441 . 127.1 no
C44 . C45 N31 . 106.39(18) yes
C44 . C45 C46 . 128.51(19) yes
N31 . C45 C46 . 125.10(19) yes
C45 . C46 C47 . 122.1(2) yes
C45 . C46 C55 . 118.4(2) yes
C47 . C46 C55 . 119.3(2) yes
C46 . C47 O48 . 115.16(19) yes
C46 . C47 C52 . 119.3(2) yes
O48 . C47 C52 . 125.5(2) yes
C47 . O48 C49 . 119.93(18) yes
O48 . C49 C50 . 104.64(19) yes
O48 . C49 C51 . 110.31(19) yes
C50 . C49 C51 . 111.7(2) yes
O48 . C49 H491 . 109.4 no
C50 . C49 H491 . 111.0 no
C51 . C49 H491 . 109.7 no
C49 . C50 H501 . 108.4 no
C49 . C50 H502 . 109.7 no
H501 . C50 H502 . 109.3 no
C49 . C50 H503 . 109.6 no
H501 . C50 H503 . 109.0 no
H502 . C50 H503 . 110.7 no
C49 . C51 H511 . 109.8 no
C49 . C51 H512 . 108.8 no
H511 . C51 H512 . 109.4 no
C49 . C51 H513 . 109.2 no
H511 . C51 H513 . 110.8 no
H512 . C51 H513 . 108.8 no
C47 . C52 C53 . 120.0(2) yes
C47 . C52 H521 . 120.8 no
C53 . C52 H521 . 119.2 no
C52 . C53 C54 . 121.1(2) yes
C52 . C53 H531 . 118.7 no
C54 . C53 H531 . 120.2 no
C53 . C54 C55 . 119.1(2) yes
C53 . C54 H541 . 121.1 no
C55 . C54 H541 . 119.8 no
C46 . C55 C54 . 121.2(2) yes
C46 . C55 H551 . 118.5 no
C54 . C55 H551 . 120.3 no
Cl560 . C570 Cl580 . 115.79(7) yes
Cl560 . C570 H5701 . 107.6 no
Cl580 . C570 H5701 . 106.6 no
Cl560 . C570 H5702 . 109.2 no
Cl580 . C570 H5702 . 107.3 no
H5701 . C570 H5702 . 110.3 no
Cl561 . C571 Cl581 . 115.82(7) yes
Cl561 . C571 H5711 . 107.6 no
Cl581 . C571 H5711 . 107.9 no
Cl561 . C571 H5712 . 108.1 no
Cl581 . C571 H5712 . 107.3 no
H5711 . C571 H5712 . 110.1 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
Fe1 N32 2_666 2.2307(16) yes
Fe1 N7 2_666 2.3403(17) yes
Fe1 O2 2_666 1.9999(14) yes
Fe1 O2 . 1.9999(14) yes
Fe1 N7 . 2.3403(17) yes
Fe1 N32 . 2.2307(16) yes
O2 C3 . 1.277(3) yes
C3 O4 . 1.216(3) yes
C3 C5 . 1.553(3) yes
C5 N6 . 1.467(2) yes
C5 N31 . 1.455(2) yes
C5 H51 . 0.953 no
N6 N7 . 1.363(2) yes
N6 C10 . 1.360(3) yes
N7 C8 . 1.348(3) yes
C8 C9 . 1.398(3) yes
C8 C21 . 1.481(3) yes
C9 C10 . 1.376(3) yes
C9 H91 . 0.940 no
C10 C11 . 1.472(3) yes
C11 C12 . 1.392(3) yes
C11 C16 . 1.406(3) yes
C12 C13 . 1.391(4) yes
C12 H121 . 0.939 no
C13 C14 . 1.386(4) yes
C13 H131 . 0.922 no
C14 C15 . 1.381(4) yes
C14 H141 . 0.930 no
C15 C16 . 1.396(4) yes
C15 H151 . 0.943 no
C16 O17 . 1.358(3) yes
O17 C18 . 1.435(3) yes
C18 C19 . 1.518(5) yes
C18 C20 . 1.506(5) yes
C18 H181 . 0.987 no
C19 H191 . 0.968 no
C19 H192 . 0.966 no
C19 H193 . 0.964 no
C20 H201 . 0.965 no
C20 H202 . 0.965 no
C20 H203 . 0.970 no
C21 C22 . 1.392(3) yes
C21 C26 . 1.416(3) yes
C22 C23 . 1.387(3) yes
C22 H221 . 0.943 no
C23 C24 . 1.384(3) yes
C23 H231 . 0.931 no
C24 C25 . 1.383(4) yes
C24 H241 . 0.936 no
C25 C26 . 1.397(3) yes
C25 H251 . 0.952 no
C26 O27 . 1.359(3) yes
O27 C28 . 1.449(2) yes
C28 C29 . 1.506(3) yes
C28 C30 . 1.511(4) yes
C28 H281 . 0.982 no
C29 H291 . 0.958 no
C29 H292 . 0.968 no
C29 H293 . 0.972 no
C30 H301 . 0.962 no
C30 H302 . 0.958 no
C30 H303 . 0.961 no
N31 N32 . 1.367(2) yes
N31 C45 . 1.364(3) yes
N32 C33 . 1.343(3) yes
C33 C34 . 1.474(3) yes
C33 C44 . 1.405(3) yes
C34 C35 . 1.394(3) yes
C34 C39 . 1.400(3) yes
C35 C36 . 1.385(3) yes
C35 H351 . 0.953 no
C36 C37 . 1.383(4) yes
C36 H361 . 0.942 no
C37 C38 . 1.389(4) yes
C37 H371 . 0.921 no
C38 C39 . 1.386(3) yes
C38 H381 . 0.922 no
C39 O40 . 1.375(3) yes
O40 C41 . 1.461(3) yes
C41 C42 . 1.507(4) yes
C41 C43 . 1.510(4) yes
C41 H411 . 0.976 no
C42 H421 . 0.965 no
C42 H422 . 0.973 no
C42 H423 . 0.964 no
C43 H431 . 0.965 no
C43 H432 . 0.975 no
C43 H433 . 0.960 no
C44 C45 . 1.370(3) yes
C44 H441 . 0.936 no
C45 C46 . 1.482(3) yes
C46 C47 . 1.405(3) yes
C46 C55 . 1.390(3) yes
C47 O48 . 1.357(3) yes
C47 C52 . 1.396(3) yes
O48 C49 . 1.456(3) yes
C49 C50 . 1.510(4) yes
C49 C51 . 1.514(3) yes
C49 H491 . 0.976 no
C50 H501 . 0.966 no
C50 H502 . 0.964 no
C50 H503 . 0.960 no
C51 H511 . 0.970 no
C51 H512 . 0.956 no
C51 H513 . 0.964 no
C52 C53 . 1.388(4) yes
C52 H521 . 0.926 no
C53 C54 . 1.378(4) yes
C53 H531 . 0.944 no
C54 C55 . 1.387(4) yes
C54 H541 . 0.929 no
C55 H551 . 0.941 no
Cl560 C570 . 1.704(5) yes
C570 Cl580 . 1.700(5) yes
C570 H5701 . 0.971 no
C570 H5702 . 0.976 no
Cl561 C571 . 1.703(6) yes
C571 Cl581 . 1.698(6) yes
C571 H5711 . 0.971 no
C571 H5712 . 0.975 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C5 H51 O48 . 123.33 0.953 2.441 3.070(4) yes
C19 H191 C26 2_765 168.08 0.968 2.593 3.545(4) yes
C22 H221 O2 2_666 140.81 0.943 2.290 3.080(4) yes
C41 H411 C33 . 120.13 0.976 2.565 3.169(4) yes
