#------------------------------------------------------------------------------
#$Date: 2022-03-31 02:12:20 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/98/7709878.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_7709878
loop_
_publ_author_name
'Esarte Palomero, Orhi'
'Jones, Richard A.'
_publ_section_title
;
 Ferrocene Tethered Boramidinate Frustrated Lewis Pairs: Stepwise Capture
 of CO2 and CO
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00691J
_journal_year                    2022
_chemical_formula_moiety         'C56 H29 B3 F30 Fe N4'
_chemical_formula_sum            'C56 H29 B3 F30 Fe N4'
_chemical_formula_weight         1416.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-30 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.918(3)
_cell_angle_beta                 100.128(4)
_cell_angle_gamma                103.954(4)
_cell_formula_units_Z            2
_cell_length_a                   12.1902(6)
_cell_length_b                   15.3611(6)
_cell_length_c                   17.1353(5)
_cell_measurement_reflns_used    13172
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.5060
_cell_measurement_theta_min      4.8620
_cell_volume                     2973.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  20.00   1.00   12.50    --  -41.59  38.00 -60.00   85
  2  ω    -66.00  31.00   1.00   12.50    --  -41.59  57.00  30.00   97
  3  ω    -69.00  29.00   1.00   12.50    --  -41.59  77.00 150.00   98
  4  ω     58.00 112.00   1.00   12.50    --   41.59  57.00 120.00   54
  5  ω     13.00  55.00   1.00   12.50    --   41.59  57.00 120.00   42
  6  ω     49.00  96.00   1.00   12.50    --   41.59-125.00 -30.00   47
  7  ω     37.00 113.00   1.00   27.50    --  112.00-111.00 -30.00   76
  8  ω     61.00 150.00   1.00   27.50    --  112.00 178.00   0.00   89
  9  ω    103.00 176.00   1.00   27.50    --  112.00 111.00 -30.00   73
 10  ω     48.00 136.00   1.00   27.50    --  112.00 -77.00 -37.00   88
 11  ω     36.00 113.00   1.00   27.50    --  112.00-111.00-150.00   77
 12  ω     36.00  62.00   1.00   27.50    --  112.00-111.00 120.00   26
 13  ω    103.00 172.00   1.00   27.50    --  112.00 111.00   0.00   69
 14  ω     88.00 178.00   1.00   27.50    --  112.00  45.00 150.00   90
 15  ω     58.00 143.00   1.00   27.50    --  112.00 178.00-120.00   85
 16  ω     77.00 113.00   1.00   27.50    --  112.00-111.00 120.00   36
 17  ω     86.00 121.00   1.00   27.50    --  112.00  30.00  60.00   35
 18  ω    134.00 162.00   1.00   27.50    --  112.00  30.00  60.00   28
 19  ω     40.00 138.00   1.00   27.50    --  112.00 -45.00 -60.00   98
 20  ω     79.00 174.00   1.00   27.50    --  112.00  77.00  90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0550403000
_diffrn_orient_matrix_UB_12      0.0210227000
_diffrn_orient_matrix_UB_13      -0.0711535000
_diffrn_orient_matrix_UB_21      -0.1038106000
_diffrn_orient_matrix_UB_22      0.0333274000
_diffrn_orient_matrix_UB_23      -0.0342683000
_diffrn_orient_matrix_UB_31      0.0641852000
_diffrn_orient_matrix_UB_32      0.0989665000
_diffrn_orient_matrix_UB_33      0.0512407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.668
_diffrn_reflns_theta_min         2.700
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1408
_exptl_crystal_recrystallization_method
'From toluene/pentane mixture at room temperature'
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0891P)²+0.3927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10921
_reflns_number_total             12106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00691j2.cif
_cod_data_source_block           fctbupiers3abs
_cod_original_cell_volume        2973.8(2)
_cod_database_code               7709878
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C56H29B3F30FeN4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C1(H1), C31(H31), C36(H36), C33(H33), C37(H37), C38(H38),
 C32(H32)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C5(H5A,H5B,
 H5C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C)
;
_olex2_exptl_crystal_mounting_method
'Coated in Paratone oil. mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.945
_oxdiff_exptl_absorpt_empirical_full_min 0.612
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.27710(3) 0.69823(2) 0.10808(2) 0.02426(9) Uani 1 1 d . . . . .
F16 F 0.41229(11) 0.60642(8) 0.41871(7) 0.0310(3) Uani 1 1 d . . . . .
F11 F 0.70080(11) 0.57813(9) 0.38826(7) 0.0310(3) Uani 1 1 d . . . . .
F20 F 0.67809(11) 0.75355(8) 0.28106(8) 0.0315(3) Uani 1 1 d . . . . .
F10 F 0.23898(11) 0.52630(9) 0.28756(8) 0.0326(3) Uani 1 1 d . . . . .
F5 F 0.53206(11) 0.42492(10) 0.41366(8) 0.0343(3) Uani 1 1 d . . . . .
F17 F 0.47375(12) 0.76178(9) 0.53760(7) 0.0345(3) Uani 1 1 d . . . . .
F18 F 0.64528(13) 0.90908(9) 0.53449(9) 0.0402(3) Uani 1 1 d . . . . .
F25 F 0.36035(11) 0.87208(9) 0.38585(8) 0.0356(3) Uani 1 1 d . . . . .
F6 F 0.34699(12) 0.26461(9) 0.34409(9) 0.0368(3) Uani 1 1 d . . . . .
F15 F 0.57088(13) 0.53797(11) 0.10263(8) 0.0399(3) Uani 1 1 d . . . . .
F19 F 0.74693(12) 0.90358(9) 0.40375(9) 0.0391(3) Uani 1 1 d . . . . .
F1 F 0.50835(14) 0.33216(10) 0.12996(8) 0.0415(3) Uani 1 1 d . . . . .
F12 F 0.89498(12) 0.54090(11) 0.36405(9) 0.0427(3) Uani 1 1 d . . . . .
F26 F -0.09949(13) 0.75089(11) 0.16757(9) 0.0444(3) Uani 1 1 d . . . . .
F4 F 0.72562(13) 0.37400(12) 0.44500(10) 0.0476(4) Uani 1 1 d . . . . .
F24 F 0.56207(13) 0.99198(10) 0.39873(10) 0.0463(4) Uani 1 1 d . . . . .
F9 F 0.09479(13) 0.50817(11) 0.38660(10) 0.0453(3) Uani 1 1 d . . . . .
F13 F 0.93310(13) 0.50486(11) 0.21090(11) 0.0473(4) Uani 1 1 d . . . . .
F8 F 0.07138(14) 0.36738(12) 0.46401(10) 0.0480(4) Uani 1 1 d . . . . .
F7 F 0.20056(13) 0.24715(10) 0.44130(10) 0.0447(3) Uani 1 1 d . . . . .
F23 F 0.58243(15) 1.11573(10) 0.30418(12) 0.0532(4) Uani 1 1 d . . . . .
F3 F 0.80838(15) 0.29561(13) 0.31962(12) 0.0549(4) Uani 1 1 d . . . . .
F21 F 0.18410(14) 0.99930(12) 0.18340(10) 0.0484(4) Uani 1 1 d . . . . .
F30 F 0.11516(15) 1.04489(11) 0.34191(10) 0.0504(4) Uani 1 1 d . . . . .
F2 F 0.69684(16) 0.27645(12) 0.16255(11) 0.0548(4) Uani 1 1 d . . . . .
F22 F 0.39104(18) 1.11648(12) 0.19629(13) 0.0619(5) Uani 1 1 d . . . . .
F14 F 0.76774(16) 0.50601(13) 0.08172(9) 0.0519(4) Uani 1 1 d . . . . .
F27 F -0.28482(14) 0.81123(16) 0.14252(10) 0.0627(5) Uani 1 1 d . . . . .
N2 N 0.41612(15) 0.58074(11) 0.19349(10) 0.0237(3) Uani 1 1 d . . . . .
N3 N 0.12548(15) 0.75920(12) 0.22704(10) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.12217(15) 0.80447(12) 0.34784(10) 0.0258(3) Uani 1 1 d . . . . .
F29 F -0.0749(2) 1.10105(17) 0.32027(14) 0.0807(7) Uani 1 1 d . . . . .
N1 N 0.33794(16) 0.42049(12) 0.17095(11) 0.0286(4) Uani 1 1 d . . . . .
F28 F -0.2788(2) 0.9844(2) 0.22150(15) 0.0853(8) Uani 1 1 d . . . . .
C30 C 0.41570(17) 0.65982(14) 0.16110(12) 0.0239(4) Uani 1 1 d . . . . .
C24 C 0.54071(17) 0.67308(13) 0.34327(11) 0.0230(4) Uani 1 1 d . . . . .
C34 C 0.41584(18) 0.74815(14) 0.20644(12) 0.0266(4) Uani 1 1 d . . . . .
H34 H 0.411861 0.763555 0.260837 0.032 Uiso 1 1 calc R . . . .
C29 C 0.49284(17) 0.67920(13) 0.41123(12) 0.0238(4) Uani 1 1 d . . . . .
C28 C 0.52542(19) 0.75795(15) 0.47454(12) 0.0268(4) Uani 1 1 d . . . . .
C18 C 0.62530(18) 0.56132(13) 0.24713(12) 0.0245(4) Uani 1 1 d . . . . .
C35 C 0.12583(17) 0.61823(15) 0.12506(13) 0.0287(4) Uani 1 1 d . . . . .
H35 H 0.120959 0.575960 0.157541 0.034 Uiso 1 1 calc R . . . .
C1 C 0.34579(18) 0.49954(14) 0.14991(12) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.298270 0.498238 0.100639 0.032 Uiso 1 1 calc R . . . .
C19 C 0.71374(18) 0.56117(14) 0.31045(12) 0.0258(4) Uani 1 1 d . . . . .
C31 C 0.42243(18) 0.66510(15) 0.07967(12) 0.0278(4) Uani 1 1 d . . . . .
H31 H 0.423985 0.617360 0.037816 0.033 Uiso 1 1 calc R . . . .
C25 C 0.62616(17) 0.75186(14) 0.34411(12) 0.0250(4) Uani 1 1 d . . . . .
C27 C 0.61189(19) 0.83361(14) 0.47276(13) 0.0290(4) Uani 1 1 d . . . . .
C41 C 0.09659(19) 0.81371(14) 0.42941(12) 0.0282(4) Uani 1 1 d . . . . .
C36 C 0.12856(18) 0.59917(17) 0.04075(13) 0.0339(5) Uani 1 1 d . . . . .
H36 H 0.124307 0.542031 0.008327 0.041 Uiso 1 1 calc R . . . .
C23 C 0.6488(2) 0.54200(15) 0.17032(13) 0.0293(4) Uani 1 1 d . . . . .
C40 C 0.11725(18) 0.72938(14) 0.29440(12) 0.0275(4) Uani 1 1 d . . . . .
C11 C 0.56780(19) 0.38461(15) 0.34981(13) 0.0297(4) Uani 1 1 d . . . . .
C45 C 0.25921(19) 0.93122(14) 0.28645(13) 0.0285(4) Uani 1 1 d . . . . .
C50 C 0.36074(19) 0.93219(14) 0.33810(13) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.30502(17) 0.39958(14) 0.31368(13) 0.0269(4) Uani 1 1 d . . . . .
C26 C 0.66331(18) 0.83036(14) 0.40721(13) 0.0293(4) Uani 1 1 d . . . . .
C6 C 0.50547(18) 0.37619(14) 0.27040(13) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.42326(18) 0.80822(15) 0.15208(14) 0.0302(4) Uani 1 1 d . . . . .
H33 H 0.425689 0.870351 0.165103 0.036 Uiso 1 1 calc R . . . .
C17 C 0.23432(18) 0.45703(15) 0.32613(13) 0.0293(4) Uani 1 1 d . . . . .
C37 C 0.1389(2) 0.68247(19) 0.01516(13) 0.0363(5) Uani 1 1 d . . . . .
H37 H 0.143095 0.689672 -0.037006 0.044 Uiso 1 1 calc R . . . .
C38 C 0.14165(19) 0.75420(17) 0.08367(13) 0.0328(5) Uani 1 1 d . . . . .
H38 H 0.148565 0.815903 0.083992 0.039 Uiso 1 1 calc R . . . .
C39 C 0.13187(18) 0.71315(15) 0.15068(12) 0.0280(4) Uani 1 1 d . . . . .
C20 C 0.81605(18) 0.54269(15) 0.30013(14) 0.0312(4) Uani 1 1 d . . . . .
C15 C 0.1463(2) 0.37753(17) 0.41565(15) 0.0362(5) Uani 1 1 d . . . . .
C32 C 0.42629(19) 0.75666(16) 0.07467(14) 0.0325(4) Uani 1 1 d . . . . .
H32 H 0.430164 0.779388 0.028331 0.039 Uiso 1 1 calc R . . . .
C51 C 0.0194(2) 0.89521(17) 0.25565(13) 0.0322(4) Uani 1 1 d . . . . .
C49 C 0.4687(2) 0.99353(15) 0.34540(15) 0.0336(5) Uani 1 1 d . . . . .
C14 C 0.2115(2) 0.31689(16) 0.40430(15) 0.0348(5) Uani 1 1 d . . . . .
C16 C 0.15745(19) 0.44812(16) 0.37608(15) 0.0343(5) Uani 1 1 d . . . . .
C13 C 0.28915(18) 0.32846(15) 0.35433(14) 0.0309(4) Uani 1 1 d . . . . .
C21 C 0.8349(2) 0.52413(16) 0.22240(15) 0.0340(5) Uani 1 1 d . . . . .
C22 C 0.7514(2) 0.52466(16) 0.15778(14) 0.0351(5) Uani 1 1 d . . . . .
C46 C 0.2751(2) 0.99523(16) 0.23897(15) 0.0356(5) Uani 1 1 d . . . . .
C52 C -0.0870(2) 0.83943(19) 0.20565(14) 0.0365(5) Uani 1 1 d . . . . .
C48 C 0.4790(2) 1.05624(15) 0.29838(17) 0.0399(6) Uani 1 1 d . . . . .
C7 C 0.5547(2) 0.33933(15) 0.20948(14) 0.0315(4) Uani 1 1 d . . . . .
C44 C -0.0345(2) 0.79393(17) 0.41963(15) 0.0372(5) Uani 1 1 d . . . . .
H44A H -0.061371 0.837352 0.393375 0.056 Uiso 1 1 calc GR . . . .
H44B H -0.052252 0.799720 0.472458 0.056 Uiso 1 1 calc GR . . . .
H44C H -0.072446 0.732278 0.386908 0.056 Uiso 1 1 calc GR . . . .
C47 C 0.3821(2) 1.05672(16) 0.24409(18) 0.0422(6) Uani 1 1 d . . . . .
C42 C 0.1422(2) 0.74548(17) 0.47081(14) 0.0365(5) Uani 1 1 d . . . . .
H42A H 0.101048 0.683424 0.440354 0.055 Uiso 1 1 calc GR . . . .
H42B H 0.130593 0.753992 0.525410 0.055 Uiso 1 1 calc GR . . . .
H42C H 0.223638 0.756162 0.472679 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.6539(2) 0.31098(17) 0.22466(16) 0.0384(5) Uani 1 1 d . . . . .
C56 C 0.0177(2) 0.98407(19) 0.29216(15) 0.0410(5) Uani 1 1 d . . . . .
C9 C 0.7107(2) 0.32022(18) 0.30415(17) 0.0400(5) Uani 1 1 d . . . . .
C43 C 0.1581(3) 0.91196(16) 0.47902(14) 0.0428(6) Uani 1 1 d . . . . .
H43A H 0.240598 0.922832 0.486207 0.064 Uiso 1 1 calc GR . . . .
H43B H 0.139200 0.920430 0.531495 0.064 Uiso 1 1 calc GR . . . .
H43C H 0.133456 0.954725 0.450729 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.6675(2) 0.35921(17) 0.36735(15) 0.0363(5) Uani 1 1 d . . . . .
C2 C 0.2433(2) 0.33677(16) 0.11374(15) 0.0405(6) Uani 1 1 d . . . . .
C53 C -0.1861(2) 0.8685(2) 0.19216(15) 0.0464(6) Uani 1 1 d . . . . .
C5 C 0.2522(2) 0.24877(16) 0.13939(17) 0.0440(6) Uani 1 1 d . . . . .
H5A H 0.327108 0.240346 0.136907 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.192694 0.196874 0.103213 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.242340 0.253536 0.194266 0.066 Uiso 1 1 calc GR . . . .
B1 B 0.50933(19) 0.58366(15) 0.26724(12) 0.0221(4) Uani 1 1 d . . . . .
C4 C 0.1253(2) 0.34992(19) 0.1186(2) 0.0583(9) Uani 1 1 d . . . . .
H4A H 0.119049 0.360225 0.174479 0.087 Uiso 1 1 calc GR . . . .
H4B H 0.065583 0.295573 0.086531 0.087 Uiso 1 1 calc GR . . . .
H4C H 0.116515 0.402319 0.097902 0.087 Uiso 1 1 calc GR . . . .
C55 C -0.0801(3) 1.0147(2) 0.28167(19) 0.0544(7) Uani 1 1 d . . . . .
B3 B 0.1331(2) 0.86009(17) 0.27753(14) 0.0277(5) Uani 1 1 d . . . . .
B2 B 0.3979(2) 0.41860(15) 0.25795(14) 0.0251(4) Uani 1 1 d . . . . .
C54 C -0.1824(3) 0.9566(3) 0.23200(19) 0.0589(8) Uani 1 1 d . . . . .
C3 C 0.2613(3) 0.32766(19) 0.02662(16) 0.0604(9) Uani 1 1 d . . . . .
H3A H 0.247438 0.379504 0.007017 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.208038 0.271512 -0.008370 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.339558 0.326245 0.026607 0.091 Uiso 1 1 calc GR . . . .
H40 H 0.110(2) 0.6665(18) 0.3014(15) 0.025(6) Uiso 1 1 d . . . . .
H1A H 0.452(2) 0.5098(16) 0.2932(14) 0.019(5) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Fe1 C35 109.99(9) . . ?
C30 Fe1 C31 40.65(8) . . ?
C30 Fe1 C36 119.85(9) . . ?
C30 Fe1 C33 68.26(8) . . ?
C30 Fe1 C38 165.90(8) . . ?
C30 Fe1 C39 129.57(8) . . ?
C30 Fe1 C32 67.91(9) . . ?
C34 Fe1 C30 40.97(8) . . ?
C34 Fe1 C35 117.18(9) . . ?
C34 Fe1 C31 68.94(8) . . ?
C34 Fe1 C36 151.74(10) . . ?
C34 Fe1 C33 40.91(8) . . ?
C34 Fe1 C38 126.30(9) . . ?
C34 Fe1 C39 106.81(8) . . ?
C34 Fe1 C32 68.68(9) . . ?
C35 Fe1 C31 131.51(9) . . ?
C35 Fe1 C39 40.23(9) . . ?
C31 Fe1 C39 168.81(9) . . ?
C36 Fe1 C35 40.68(8) . . ?
C36 Fe1 C31 110.60(9) . . ?
C36 Fe1 C33 167.08(10) . . ?
C36 Fe1 C38 68.63(10) . . ?
C36 Fe1 C39 67.91(8) . . ?
C36 Fe1 C32 130.32(9) . . ?
C33 Fe1 C35 149.53(9) . . ?
C33 Fe1 C31 68.20(9) . . ?
C33 Fe1 C38 105.74(9) . . ?
C33 Fe1 C39 115.88(9) . . ?
C33 Fe1 C32 40.58(9) . . ?
C37 Fe1 C30 152.40(9) . . ?
C37 Fe1 C34 165.53(10) . . ?
C37 Fe1 C35 68.31(10) . . ?
C37 Fe1 C31 118.57(9) . . ?
C37 Fe1 C36 40.51(11) . . ?
C37 Fe1 C33 127.80(10) . . ?
C37 Fe1 C38 41.20(9) . . ?
C37 Fe1 C39 68.07(8) . . ?
C37 Fe1 C32 108.34(10) . . ?
C38 Fe1 C35 68.26(10) . . ?
C38 Fe1 C31 150.59(9) . . ?
C38 Fe1 C39 40.23(9) . . ?
C32 Fe1 C35 169.27(9) . . ?
C32 Fe1 C31 40.16(9) . . ?
C32 Fe1 C38 116.47(10) . . ?
C32 Fe1 C39 149.22(9) . . ?
C30 N2 B1 122.05(16) . . ?
C1 N2 C30 118.07(17) . . ?
C1 N2 B1 118.87(17) . . ?
C40 N3 C39 130.48(19) . . ?
C40 N3 B3 88.40(16) . . ?
C39 N3 B3 140.97(19) . . ?
C41 N4 B3 140.78(17) . . ?
C40 N4 C41 128.97(18) . . ?
C40 N4 B3 88.57(16) . . ?
C1 N1 C2 115.49(17) . . ?
C1 N1 B2 120.62(16) . . ?
C2 N1 B2 122.08(18) . . ?
N2 C30 Fe1 128.85(14) . . ?
N2 C30 C34 125.39(17) . . ?
N2 C30 C31 125.50(18) . . ?
C34 C30 Fe1 69.51(11) . . ?
C31 C30 Fe1 70.65(12) . . ?
C31 C30 C34 109.00(18) . . ?
C29 C24 B1 126.45(18) . . ?
C25 C24 C29 114.81(17) . . ?
C25 C24 B1 118.70(17) . . ?
Fe1 C34 H34 125.7 . . ?
C30 C34 Fe1 69.52(11) . . ?
C30 C34 H34 126.6 . . ?
C33 C34 Fe1 69.72(12) . . ?
C33 C34 C30 106.79(18) . . ?
C33 C34 H34 126.6 . . ?
F16 C29 C24 120.32(17) . . ?
F16 C29 C28 116.58(17) . . ?
C28 C29 C24 123.10(19) . . ?
F17 C28 C29 120.97(19) . . ?
F17 C28 C27 119.42(17) . . ?
C27 C28 C29 119.60(18) . . ?
C19 C18 B1 119.63(17) . . ?
C23 C18 C19 114.04(19) . . ?
C23 C18 B1 126.33(18) . . ?
Fe1 C35 H35 125.6 . . ?
C36 C35 Fe1 69.39(12) . . ?
C36 C35 H35 126.0 . . ?
C39 C35 Fe1 70.62(12) . . ?
C39 C35 H35 126.0 . . ?
C39 C35 C36 108.0(2) . . ?
N2 C1 H1 117.5 . . ?
N1 C1 N2 125.08(18) . . ?
N1 C1 H1 117.5 . . ?
F11 C19 C18 119.73(18) . . ?
F11 C19 C20 115.84(19) . . ?
C20 C19 C18 124.42(19) . . ?
Fe1 C31 H31 127.1 . . ?
C30 C31 Fe1 68.70(11) . . ?
C30 C31 H31 126.4 . . ?
C32 C31 Fe1 69.32(12) . . ?
C32 C31 C30 107.11(18) . . ?
C32 C31 H31 126.4 . . ?
F20 C25 C24 119.76(17) . . ?
F20 C25 C26 116.58(18) . . ?
C26 C25 C24 123.66(19) . . ?
F18 C27 C28 119.84(19) . . ?
F18 C27 C26 120.73(19) . . ?
C28 C27 C26 119.43(18) . . ?
N4 C41 C44 108.73(17) . . ?
N4 C41 C42 108.98(18) . . ?
N4 C41 C43 108.13(17) . . ?
C44 C41 C42 110.84(19) . . ?
C43 C41 C44 110.3(2) . . ?
C43 C41 C42 109.8(2) . . ?
Fe1 C36 H36 126.3 . . ?
C35 C36 Fe1 69.93(12) . . ?
C35 C36 H36 126.0 . . ?
C37 C36 Fe1 69.29(13) . . ?
C37 C36 C35 107.95(19) . . ?
C37 C36 H36 126.0 . . ?
F15 C23 C18 121.18(19) . . ?
F15 C23 C22 115.68(19) . . ?
C22 C23 C18 123.1(2) . . ?
N3 C40 B3 51.16(12) . . ?
N3 C40 H40 127.7(15) . . ?
N4 C40 N3 102.85(19) . . ?
N4 C40 B3 51.69(12) . . ?
N4 C40 H40 129.5(15) . . ?
B3 C40 H40 178.8(16) . . ?
F5 C11 C6 118.80(19) . . ?
F5 C11 C10 116.8(2) . . ?
C10 C11 C6 124.2(2) . . ?
C50 C45 C46 113.8(2) . . ?
C50 C45 B3 124.38(19) . . ?
C46 C45 B3 121.8(2) . . ?
F25 C50 C45 120.88(19) . . ?
F25 C50 C49 115.1(2) . . ?
C45 C50 C49 124.0(2) . . ?
C17 C12 C13 114.2(2) . . ?
C17 C12 B2 120.61(19) . . ?
C13 C12 B2 125.18(19) . . ?
F19 C26 C25 120.14(19) . . ?
F19 C26 C27 120.49(18) . . ?
C27 C26 C25 119.35(19) . . ?
C11 C6 B2 119.41(19) . . ?
C7 C6 C11 113.8(2) . . ?
C7 C6 B2 126.4(2) . . ?
Fe1 C33 H33 126.4 . . ?
C34 C33 Fe1 69.37(12) . . ?
C34 C33 H33 125.9 . . ?
C32 C33 Fe1 69.93(12) . . ?
C32 C33 C34 108.25(19) . . ?
C32 C33 H33 125.9 . . ?
F10 C17 C12 119.52(19) . . ?
F10 C17 C16 116.52(19) . . ?
C16 C17 C12 124.0(2) . . ?
Fe1 C37 H37 125.5 . . ?
C36 C37 Fe1 70.21(12) . . ?
C36 C37 H37 125.8 . . ?
C36 C37 C38 108.3(2) . . ?
C38 C37 Fe1 70.05(12) . . ?
C38 C37 H37 125.8 . . ?
Fe1 C38 H38 125.7 . . ?
C37 C38 Fe1 68.75(12) . . ?
C37 C38 H38 126.4 . . ?
C39 C38 Fe1 70.69(12) . . ?
C39 C38 C37 107.2(2) . . ?
C39 C38 H38 126.4 . . ?
N3 C39 Fe1 129.26(15) . . ?
N3 C39 C35 126.9(2) . . ?
N3 C39 C38 124.6(2) . . ?
C35 C39 Fe1 69.15(12) . . ?
C35 C39 C38 108.53(18) . . ?
C38 C39 Fe1 69.08(12) . . ?
F12 C20 C19 120.6(2) . . ?
F12 C20 C21 120.3(2) . . ?
C19 C20 C21 119.0(2) . . ?
F8 C15 C14 120.2(2) . . ?
F8 C15 C16 120.3(2) . . ?
C14 C15 C16 119.5(2) . . ?
Fe1 C32 H32 126.0 . . ?
C31 C32 Fe1 70.51(12) . . ?
C31 C32 C33 108.85(19) . . ?
C31 C32 H32 125.6 . . ?
C33 C32 Fe1 69.49(12) . . ?
C33 C32 H32 125.6 . . ?
C52 C51 C56 114.0(2) . . ?
C52 C51 B3 124.4(2) . . ?
C56 C51 B3 121.4(2) . . ?
F24 C49 C50 120.3(2) . . ?
F24 C49 C48 119.9(2) . . ?
C48 C49 C50 119.7(2) . . ?
F7 C14 C15 120.3(2) . . ?
F7 C14 C13 120.1(2) . . ?
C15 C14 C13 119.6(2) . . ?
F9 C16 C17 120.2(2) . . ?
F9 C16 C15 120.3(2) . . ?
C15 C16 C17 119.5(2) . . ?
F6 C13 C12 120.6(2) . . ?
F6 C13 C14 116.1(2) . . ?
C14 C13 C12 123.3(2) . . ?
F13 C21 C20 120.0(2) . . ?
F13 C21 C22 120.9(2) . . ?
C22 C21 C20 119.1(2) . . ?
F14 C22 C23 119.8(2) . . ?
F14 C22 C21 119.9(2) . . ?
C21 C22 C23 120.3(2) . . ?
F21 C46 C45 120.1(2) . . ?
F21 C46 C47 116.3(2) . . ?
C45 C46 C47 123.6(2) . . ?
F26 C52 C51 120.8(2) . . ?
F26 C52 C53 115.4(2) . . ?
C53 C52 C51 123.8(3) . . ?
F23 C48 C49 120.7(3) . . ?
F23 C48 C47 120.3(2) . . ?
C49 C48 C47 119.0(2) . . ?
F1 C7 C6 120.6(2) . . ?
F1 C7 C8 115.6(2) . . ?
C8 C7 C6 123.7(2) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F22 C47 C46 120.4(3) . . ?
F22 C47 C48 119.8(2) . . ?
C48 C47 C46 119.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F2 C8 C7 120.4(2) . . ?
F2 C8 C9 119.9(2) . . ?
C9 C8 C7 119.7(2) . . ?
F30 C56 C51 119.9(2) . . ?
F30 C56 C55 116.3(2) . . ?
C55 C56 C51 123.8(3) . . ?
F3 C9 C8 120.3(2) . . ?
F3 C9 C10 120.7(2) . . ?
C8 C9 C10 119.0(2) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
F4 C10 C11 120.7(2) . . ?
F4 C10 C9 119.7(2) . . ?
C11 C10 C9 119.5(2) . . ?
C5 C2 N1 110.15(18) . . ?
C5 C2 C3 108.2(2) . . ?
C4 C2 N1 108.96(19) . . ?
C4 C2 C5 109.1(3) . . ?
C4 C2 C3 111.5(3) . . ?
C3 C2 N1 109.0(2) . . ?
F27 C53 C52 120.3(3) . . ?
F27 C53 C54 120.6(2) . . ?
C54 C53 C52 119.1(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 B1 C24 115.77(16) . . ?
N2 B1 C18 115.83(16) . . ?
N2 B1 H1A 100.0(10) . . ?
C24 B1 H1A 106.0(9) . . ?
C18 B1 C24 111.17(16) . . ?
C18 B1 H1A 106.4(10) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F29 C55 C56 120.1(3) . . ?
F29 C55 C54 120.4(3) . . ?
C54 C55 C56 119.6(3) . . ?
N3 B3 N4 80.18(15) . . ?
N3 B3 C40 40.44(10) . . ?
N3 B3 C45 110.56(17) . . ?
N3 B3 C51 115.92(18) . . ?
N4 B3 C40 39.74(10) . . ?
N4 B3 C45 116.15(17) . . ?
N4 B3 C51 110.15(18) . . ?
C45 B3 C40 121.31(17) . . ?
C51 B3 C40 120.58(17) . . ?
C51 B3 C45 118.11(19) . . ?
N1 B2 C12 111.32(17) . . ?
N1 B2 C6 119.87(18) . . ?
N1 B2 H1A 102.5(10) . . ?
C12 B2 H1A 99.3(10) . . ?
C6 B2 C12 118.32(18) . . ?
C6 B2 H1A 100.8(10) . . ?
F28 C54 C53 119.6(3) . . ?
F28 C54 C55 120.7(3) . . ?
C55 C54 C53 119.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C30 2.043(2) . ?
Fe1 C34 2.042(2) . ?
Fe1 C35 2.056(2) . ?
Fe1 C31 2.069(2) . ?
Fe1 C36 2.049(2) . ?
Fe1 C33 2.047(2) . ?
Fe1 C37 2.036(2) . ?
Fe1 C38 2.054(2) . ?
Fe1 C39 2.075(2) . ?
Fe1 C32 2.053(2) . ?
F16 C29 1.342(2) . ?
F11 C19 1.354(2) . ?
F20 C25 1.346(2) . ?
F10 C17 1.350(3) . ?
F5 C11 1.346(3) . ?
F17 C28 1.342(2) . ?
F18 C27 1.336(2) . ?
F25 C50 1.344(3) . ?
F6 C13 1.342(3) . ?
F15 C23 1.345(3) . ?
F19 C26 1.342(2) . ?
F1 C7 1.353(3) . ?
F12 C20 1.334(3) . ?
F26 C52 1.352(3) . ?
F4 C10 1.342(3) . ?
F24 C49 1.337(3) . ?
F9 C16 1.339(3) . ?
F13 C21 1.339(2) . ?
F8 C15 1.339(3) . ?
F7 C14 1.336(3) . ?
F23 C48 1.342(3) . ?
F3 C9 1.333(3) . ?
F21 C46 1.351(3) . ?
F30 C56 1.349(3) . ?
F2 C8 1.343(3) . ?
F22 C47 1.339(3) . ?
F14 C22 1.341(3) . ?
F27 C53 1.338(3) . ?
N2 C30 1.429(3) . ?
N2 C1 1.325(3) . ?
N2 B1 1.529(3) . ?
N3 C40 1.331(3) . ?
N3 C39 1.389(3) . ?
N3 B3 1.598(3) . ?
N4 C41 1.473(3) . ?
N4 C40 1.311(3) . ?
N4 B3 1.610(3) . ?
F29 C55 1.347(4) . ?
N1 C1 1.317(3) . ?
N1 C2 1.535(3) . ?
N1 B2 1.549(3) . ?
F28 C54 1.340(3) . ?
C30 C34 1.430(3) . ?
C30 C31 1.428(3) . ?
C24 C29 1.389(3) . ?
C24 C25 1.389(3) . ?
C24 B1 1.620(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.429(3) . ?
C29 C28 1.385(3) . ?
C28 C27 1.377(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.389(3) . ?
C18 B1 1.611(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.427(3) . ?
C35 C39 1.421(3) . ?
C1 H1 0.9300 . ?
C19 C20 1.377(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.415(3) . ?
C25 C26 1.378(3) . ?
C27 C26 1.378(3) . ?
C41 C44 1.526(3) . ?
C41 C42 1.528(3) . ?
C41 C43 1.519(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(4) . ?
C23 C22 1.383(3) . ?
C40 B3 2.051(3) . ?
C40 H40 0.98(3) . ?
C11 C6 1.403(3) . ?
C11 C10 1.365(3) . ?
C45 C50 1.384(3) . ?
C45 C46 1.390(3) . ?
C45 B3 1.620(3) . ?
C50 C49 1.391(3) . ?
C12 C17 1.388(3) . ?
C12 C13 1.396(3) . ?
C12 B2 1.614(3) . ?
C6 C7 1.389(3) . ?
C6 B2 1.598(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.422(3) . ?
C17 C16 1.376(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.439(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.420(3) . ?
C20 C21 1.379(3) . ?
C15 C14 1.371(3) . ?
C15 C16 1.376(4) . ?
C32 H32 0.9300 . ?
C51 C52 1.395(3) . ?
C51 C56 1.397(3) . ?
C51 B3 1.614(3) . ?
C49 C48 1.365(4) . ?
C14 C13 1.387(3) . ?
C21 C22 1.369(4) . ?
C46 C47 1.391(4) . ?
C52 C53 1.383(3) . ?
C48 C47 1.371(4) . ?
C7 C8 1.381(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C8 C9 1.379(4) . ?
C56 C55 1.378(4) . ?
C9 C10 1.384(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C2 C5 1.520(3) . ?
C2 C4 1.514(4) . ?
C2 C3 1.532(4) . ?
C53 C54 1.382(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
B1 H1A 1.38(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C55 C54 1.370(5) . ?
B2 H1A 1.36(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.469 0.000 0.000 401.6 79.3 ?
