#------------------------------------------------------------------------------
#$Date: 2020-10-07 01:57:54 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038541.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_4038541
loop_
_publ_author_name
'Lagesse, Natalie'
'Pisciottani, Luca'
'Douarre, Maxime'
'Godard, Pascale'
'Kauffmann, Brice'
'Martí-Centelles, Vicente'
'McClenaghan, Nathan D.'
_publ_section_title
;
 Five-component, one-pot synthesis of an electroactive rotaxane comprising
 a bisferrocene macrocycle
;
_journal_name_full               'Beilstein Journal of Organic Chemistry'
_journal_page_first              1564
_journal_page_last               1571
_journal_paper_doi               10.3762/bjoc.16.128
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C26 H22 Fe N2 O2, C10 H20 N O'
_chemical_formula_sum            'C36 H42 Fe N3 O3'
_chemical_formula_weight         620.57
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-27
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                99.002(5)
_cell_angle_beta                 108.001(5)
_cell_angle_gamma                90.007(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5366(5)
_cell_length_b                   11.6279(7)
_cell_length_c                   14.9396(9)
_cell_measurement_reflns_used    5634
_cell_measurement_temperature    120
_cell_measurement_theta_max      55.5360
_cell_measurement_theta_min      4.8930
_cell_volume                     1554.09(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -156.00  24.00   1.00   15.00    --  -66.00  48.00  36.00  180
  2  ω    -87.00  78.00   1.00    2.00    --    3.00  48.00 -36.00  165
  3  ω   -156.00  24.00   1.00   15.00    --  -66.00  60.00-180.00  180
  4  ω   -156.00  24.00   1.00   15.00    --  -66.00  60.00 108.00  180
  5  ω   -156.00  24.00   1.00   15.00    --  -66.00  60.00 -36.00  180
  6  ω   -128.00   7.00   1.00   15.00    --  -66.00  48.00-108.00  135
  7  ω   -156.00  24.00   1.00   15.00    --  -66.00  12.00-180.00  180
  8  ω   -155.00 -68.00   1.00   15.00    --  -66.00  60.00-108.00   87
  9  ω   -147.00 -92.00   1.00   15.00    --  -66.00  60.00 144.00   55
 10  ω   -156.00-111.00   1.00   15.00    --  -66.00  60.00  36.00   45
 11  ω    -34.00  11.00   1.00    2.00    --    3.00  36.00-180.00   45
 12  ω    -75.00   2.00   1.00   15.00    --  -66.00  12.00 -72.00   77
 13  ω   -156.00  24.00   1.00   15.00    --  -66.00  48.00 108.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1681817000
_diffrn_orient_matrix_UB_12      0.0186288000
_diffrn_orient_matrix_UB_13      0.0229720000
_diffrn_orient_matrix_UB_21      -0.0253080000
_diffrn_orient_matrix_UB_22      0.0821089000
_diffrn_orient_matrix_UB_23      -0.0744208000
_diffrn_orient_matrix_UB_31      0.0012119000
_diffrn_orient_matrix_UB_32      0.1046523000
_diffrn_orient_matrix_UB_33      0.0775628000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14633
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        55.679
_diffrn_reflns_theta_max         55.679
_diffrn_reflns_theta_min         4.562
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       needle
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0454
_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)+(0.0717P)²+0.4525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3378
_reflns_number_total             3928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1860-5397-16-128-S2.cif
_cod_data_source_block           lpb_917_test
_cod_depositor_comments          'Adding full bibliography for 4038541.cif.'
_cod_database_code               4038541
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H30 N4 O6 Fe'
_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 98.10
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     55.61
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00C,H00D), C00F(H00E,H00F), C00R(H00A,H00B), C00T(H00H,H00J), C00V(H00N,
 H00R), C00W(H00S,H00T), C013(H01C,H01D), C014(H01A,H01B), C015(H01E,H01F)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N007(H007), C008(H008), C00G(H00G), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00U),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C016(H016)
2.c Idealised Me refined as rotating group:
 C00Z(H00V,H00W,H00Z), C017(H01G,H01H,H01I)
;
_olex2_submission_original_sample_id lpb_917
_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 2.645
_oxdiff_exptl_absorpt_empirical_full_min 0.277
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
Fe01 Fe 0.80372(5) -0.14559(4) 0.04462(3) 0.0329(2) Uani 1 1 d . . . . .
O002 O 0.4049(2) 0.41716(19) 0.32815(14) 0.0342(5) Uani 1 1 d . . . . .
O003 O 0.8942(2) 0.36548(19) 0.24793(15) 0.0387(6) Uani 1 1 d . . . . .
O004 O 0.3858(3) -0.0348(2) 0.32317(18) 0.0473(6) Uani 1 1 d . . . . .
N005 N 0.3360(3) 0.1561(2) 0.33212(18) 0.0338(7) Uani 1 1 d . . . . .
H005 H 0.361654 0.223136 0.323063 0.041 Uiso 1 1 calc R . . . .
N006 N 0.2889(3) 0.5863(2) 0.32504(17) 0.0323(6) Uani 1 1 d . . . . .
N007 N 0.6794(3) 0.4325(2) 0.26675(18) 0.0332(7) Uani 1 1 d . . . . .
H007 H 0.594780 0.414105 0.271239 0.040 Uiso 1 1 calc R . . . .
C008 C 0.5988(3) 0.2051(3) 0.2892(2) 0.0320(8) Uani 1 1 d . . . . .
H008 H 0.554653 0.267497 0.315064 0.038 Uiso 1 1 calc R . . . .
C009 C 0.7372(3) 0.0180(3) 0.2165(2) 0.0327(8) Uani 1 1 d . . . . .
C00A C 0.7722(4) 0.3470(3) 0.2575(2) 0.0327(8) Uani 1 1 d . . . . .
C00B C 0.2297(3) 0.2261(3) 0.4603(2) 0.0328(8) Uani 1 1 d . . . . .
C00C C 0.7172(3) 0.2261(3) 0.2569(2) 0.0300(8) Uani 1 1 d . . . . .
C00D C 0.8140(3) -0.0813(3) 0.1822(2) 0.0326(8) Uani 1 1 d . . . . .
C00E C 0.4553(3) 0.5480(3) 0.4775(2) 0.0309(8) Uani 1 1 d . . . . .
H00C H 0.380601 0.568359 0.508102 0.037 Uiso 1 1 calc R . . . .
H00D H 0.519940 0.616646 0.488513 0.037 Uiso 1 1 calc R . . . .
C00F C 0.2606(3) 0.7030(3) 0.3680(2) 0.0327(8) Uani 1 1 d . . . . .
H00E H 0.257035 0.756895 0.324071 0.039 Uiso 1 1 calc R . . . .
H00F H 0.341618 0.729333 0.425810 0.039 Uiso 1 1 calc R . . . .
C00G C 0.3272(3) 0.1980(3) 0.5437(2) 0.0337(8) Uani 1 1 d . . . . .
H00G H 0.379002 0.130406 0.541490 0.040 Uiso 1 1 calc R . . . .
C00H C 0.2693(3) 0.3711(3) 0.6349(2) 0.0315(8) Uani 1 1 d . . . . .
C00I C 0.7849(3) 0.1327(3) 0.2208(2) 0.0330(8) Uani 1 1 d . . . . .
H00I H 0.863547 0.146773 0.198890 0.040 Uiso 1 1 calc R . . . .
C00J C 0.3810(3) 0.5124(3) 0.3712(2) 0.0312(8) Uani 1 1 d . . . . .
C00K C 0.9572(4) -0.0759(3) 0.1700(2) 0.0355(8) Uani 1 1 d . . . . .
H00K H 1.016582 -0.008553 0.180649 0.043 Uiso 1 1 calc R . . . .
C00L C 0.6159(3) -0.0006(3) 0.2478(2) 0.0333(8) Uani 1 1 d . . . . .
H00L H 0.581782 -0.076476 0.244734 0.040 Uiso 1 1 calc R . . . .
C00M C 0.9928(4) -0.1895(3) 0.1394(2) 0.0371(8) Uani 1 1 d . . . . .
H00M H 1.079780 -0.210219 0.126775 0.045 Uiso 1 1 calc R . . . .
C00N C 0.5460(3) 0.0918(3) 0.2832(2) 0.0309(8) Uani 1 1 d . . . . .
C00O C 0.7630(4) -0.2004(3) 0.1571(2) 0.0356(8) Uani 1 1 d . . . . .
H00O H 0.672521 -0.229700 0.157634 0.043 Uiso 1 1 calc R . . . .
C00P C 0.3473(3) 0.2703(3) 0.6300(2) 0.0319(8) Uani 1 1 d . . . . .
H00P H 0.413539 0.251397 0.685340 0.038 Uiso 1 1 calc R . . . .
C00Q C 0.1554(3) 0.3286(3) 0.4642(2) 0.0334(8) Uani 1 1 d . . . . .
H00Q H 0.092058 0.349091 0.408512 0.040 Uiso 1 1 calc R . . . .
C00R C 0.7170(4) 0.5545(3) 0.2694(2) 0.0333(8) Uani 1 1 d . . . . .
H00A H 0.641581 0.584482 0.219802 0.040 Uiso 1 1 calc R . . . .
H00B H 0.809840 0.560319 0.256119 0.040 Uiso 1 1 calc R . . . .
C00S C 0.4155(3) 0.0649(3) 0.3148(2) 0.0338(8) Uani 1 1 d . . . . .
C00T C 0.0654(4) 0.8274(3) 0.4132(2) 0.0365(8) Uani 1 1 d . . . . .
H00H H 0.059452 0.867060 0.359735 0.044 Uiso 1 1 calc R . . . .
H00J H -0.033051 0.821824 0.418630 0.044 Uiso 1 1 calc R . . . .
C00U C 0.8729(4) -0.2670(3) 0.1312(2) 0.0371(8) Uani 1 1 d . . . . .
H00U H 0.867407 -0.347371 0.112091 0.044 Uiso 1 1 calc R . . . .
C00V C 0.2101(4) 0.5514(3) 0.2231(2) 0.0356(8) Uani 1 1 d . . . . .
H00N H 0.114695 0.585849 0.208069 0.043 Uiso 1 1 calc R . . . .
H00R H 0.193168 0.467359 0.209180 0.043 Uiso 1 1 calc R . . . .
C00W C 0.2948(4) 0.5888(3) 0.1602(2) 0.0405(9) Uani 1 1 d . . . . .
H00S H 0.321596 0.671498 0.179351 0.049 Uiso 1 1 calc R . . . .
H00T H 0.385401 0.547567 0.170334 0.049 Uiso 1 1 calc R . . . .
C00X C 0.1757(3) 0.4006(3) 0.5512(2) 0.0341(8) Uani 1 1 d . . . . .
H00X H 0.126042 0.469329 0.553294 0.041 Uiso 1 1 calc R . . . .
C00Y C 0.6649(4) -0.0446(3) -0.0393(2) 0.0404(9) Uani 1 1 d . . . . .
H00Y H 0.619326 0.020005 -0.018111 0.048 Uiso 1 1 calc R . . . .
C00Z C 0.1660(4) 0.8999(3) 0.5035(2) 0.0426(9) Uani 1 1 d . . . . .
H00V H 0.264061 0.905043 0.499167 0.064 Uiso 1 1 calc GR . . . .
H00W H 0.167581 0.863856 0.557394 0.064 Uiso 1 1 calc GR . . . .
H00Z H 0.130004 0.976739 0.511232 0.064 Uiso 1 1 calc GR . . . .
C010 C 0.8034(4) -0.0429(3) -0.0547(2) 0.0422(9) Uani 1 1 d . . . . .
H010 H 0.864982 0.022782 -0.045397 0.051 Uiso 1 1 calc R . . . .
C011 C 0.8320(4) -0.1587(3) -0.0866(2) 0.0465(9) Uani 1 1 d . . . . .
H011 H 0.915986 -0.182782 -0.101853 0.056 Uiso 1 1 calc R . . . .
C012 C 0.6073(4) -0.1607(3) -0.0614(2) 0.0425(9) Uani 1 1 d . . . . .
H012 H 0.517514 -0.186104 -0.057063 0.051 Uiso 1 1 calc R . . . .
C013 C 0.1161(3) 0.7049(3) 0.3922(2) 0.0358(8) Uani 1 1 d . . . . .
H01C H 0.039774 0.660392 0.339113 0.043 Uiso 1 1 calc R . . . .
H01D H 0.128783 0.666948 0.447380 0.043 Uiso 1 1 calc R . . . .
C014 C 0.2081(4) 0.1476(3) 0.3655(2) 0.0373(8) Uani 1 1 d . . . . .
H01A H 0.191787 0.067473 0.372327 0.045 Uiso 1 1 calc R . . . .
H01B H 0.121036 0.169084 0.318421 0.045 Uiso 1 1 calc R . . . .
C015 C 0.2080(4) 0.5654(3) 0.0548(2) 0.0478(10) Uani 1 1 d . . . . .
H01E H 0.182553 0.482558 0.035318 0.057 Uiso 1 1 calc R . . . .
H01F H 0.116688 0.605711 0.044699 0.057 Uiso 1 1 calc R . . . .
C016 C 0.7098(4) -0.2318(3) -0.0915(2) 0.0466(10) Uani 1 1 d . . . . .
H016 H 0.699094 -0.312198 -0.110937 0.056 Uiso 1 1 calc R . . . .
C017 C 0.2919(5) 0.6044(5) -0.0069(3) 0.0836(15) Uani 1 1 d . . . . .
H01G H 0.229540 0.593081 -0.072129 0.125 Uiso 1 1 calc GR . . . .
H01H H 0.377611 0.559460 -0.002042 0.125 Uiso 1 1 calc GR . . . .
H01I H 0.321965 0.685530 0.014138 0.125 Uiso 1 1 calc GR . . . .
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'
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'
O O 0.0492 0.0322 '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
C00K Fe01 C00D 41.17(12) . . ?
C00K Fe01 C00M 40.34(13) . . ?
C00K Fe01 C00U 68.35(13) . . ?
C00K Fe01 C010 108.32(14) . . ?
C00K Fe01 C011 124.92(14) . . ?
C00K Fe01 C016 161.46(14) . . ?
C00M Fe01 C00D 68.70(13) . . ?
C00M Fe01 C010 123.00(13) . . ?
C00M Fe01 C011 109.07(14) . . ?
C00M Fe01 C016 125.09(14) . . ?
C00O Fe01 C00D 40.80(12) . . ?
C00O Fe01 C00K 68.67(13) . . ?
C00O Fe01 C00M 68.56(13) . . ?
C00O Fe01 C00U 40.77(13) . . ?
C00O Fe01 C00Y 122.82(14) . . ?
C00O Fe01 C010 159.70(14) . . ?
C00O Fe01 C011 157.58(14) . . ?
C00O Fe01 C012 106.22(14) . . ?
C00O Fe01 C016 121.17(14) . . ?
C00U Fe01 C00D 68.71(13) . . ?
C00U Fe01 C00M 40.73(13) . . ?
C00U Fe01 C010 158.51(14) . . ?
C00U Fe01 C011 122.80(14) . . ?
C00U Fe01 C016 107.89(14) . . ?
C00Y Fe01 C00D 106.50(13) . . ?
C00Y Fe01 C00K 121.92(14) . . ?
C00Y Fe01 C00M 157.82(14) . . ?
C00Y Fe01 C00U 159.62(14) . . ?
C00Y Fe01 C010 40.43(13) . . ?
C00Y Fe01 C011 68.02(14) . . ?
C00Y Fe01 C016 68.03(14) . . ?
C010 Fe01 C00D 123.71(14) . . ?
C010 Fe01 C016 68.13(14) . . ?
C011 Fe01 C00D 160.94(14) . . ?
C011 Fe01 C010 40.43(14) . . ?
C011 Fe01 C016 40.64(14) . . ?
C012 Fe01 C00D 120.21(13) . . ?
C012 Fe01 C00K 156.79(14) . . ?
C012 Fe01 C00M 160.82(14) . . ?
C012 Fe01 C00U 123.44(14) . . ?
C012 Fe01 C00Y 40.50(13) . . ?
C012 Fe01 C010 68.20(14) . . ?
C012 Fe01 C011 68.31(14) . . ?
C012 Fe01 C016 40.56(14) . . ?
C016 Fe01 C00D 156.15(14) . . ?
C00S N005 H005 118.2 . . ?
C00S N005 C014 123.5(3) . . ?
C014 N005 H005 118.2 . . ?
C00J N006 C00F 125.2(3) . . ?
C00J N006 C00V 118.9(3) . . ?
C00V N006 C00F 115.9(2) . . ?
C00A N007 H007 118.7 . . ?
C00A N007 C00R 122.6(3) . . ?
C00R N007 H007 118.7 . . ?
C00C C008 H008 119.7 . . ?
C00N C008 H008 119.7 . . ?
C00N C008 C00C 120.6(3) . . ?
C00I C009 C00D 121.1(3) . . ?
C00I C009 C00L 118.1(3) . . ?
C00L C009 C00D 120.8(3) . . ?
O003 C00A N007 122.9(3) . . ?
O003 C00A C00C 121.2(3) . . ?
N007 C00A C00C 115.9(3) . . ?
C00G C00B C014 120.4(3) . . ?
C00Q C00B C00G 119.4(3) . . ?
C00Q C00B C014 120.2(3) . . ?
C008 C00C C00A 122.2(3) . . ?
C00I C00C C008 119.4(3) . . ?
C00I C00C C00A 118.4(3) . . ?
C009 C00D Fe01 128.1(2) . . ?
C00K C00D Fe01 68.98(18) . . ?
C00K C00D C009 126.2(3) . . ?
C00O C00D Fe01 68.98(18) . . ?
C00O C00D C009 127.0(3) . . ?
C00O C00D C00K 106.8(3) . . ?
C00E C00E H00C 109.1 2_666 . ?
C00E C00E H00D 109.1 2_666 . ?
H00C C00E H00D 107.8 . . ?
C00J C00E C00E 112.5(3) . 2_666 ?
C00J C00E H00C 109.1 . . ?
C00J C00E H00D 109.1 . . ?
N006 C00F H00E 109.1 . . ?
N006 C00F H00F 109.1 . . ?
N006 C00F C013 112.5(2) . . ?
H00E C00F H00F 107.8 . . ?
C013 C00F H00E 109.1 . . ?
C013 C00F H00F 109.1 . . ?
C00B C00G H00G 119.9 . . ?
C00P C00G C00B 120.2(3) . . ?
C00P C00G H00G 119.9 . . ?
C00P C00H C00R 120.6(3) . 2_666 ?
C00X C00H C00P 118.9(3) . . ?
C00X C00H C00R 120.5(3) . 2_666 ?
C009 C00I H00I 119.4 . . ?
C00C C00I C009 121.3(3) . . ?
C00C C00I H00I 119.4 . . ?
O002 C00J N006 121.2(3) . . ?
O002 C00J C00E 120.9(3) . . ?
N006 C00J C00E 117.9(3) . . ?
Fe01 C00K H00K 125.9 . . ?
C00D C00K Fe01 69.85(18) . . ?
C00D C00K H00K 125.7 . . ?
C00M C00K Fe01 70.08(18) . . ?
C00M C00K C00D 108.6(3) . . ?
C00M C00K H00K 125.7 . . ?
C009 C00L H00L 119.3 . . ?
C00N C00L C009 121.4(3) . . ?
C00N C00L H00L 119.3 . . ?
Fe01 C00M H00M 126.6 . . ?
C00K C00M Fe01 69.59(19) . . ?
C00K C00M H00M 125.9 . . ?
C00K C00M C00U 108.1(3) . . ?
C00U C00M Fe01 69.43(19) . . ?
C00U C00M H00M 125.9 . . ?
C008 C00N C00S 122.5(3) . . ?
C00L C00N C008 119.2(3) . . ?
C00L C00N C00S 118.3(3) . . ?
Fe01 C00O H00O 125.8 . . ?
C00D C00O Fe01 70.22(18) . . ?
C00D C00O H00O 125.7 . . ?
C00U C00O Fe01 69.84(19) . . ?
C00U C00O C00D 108.6(3) . . ?
C00U C00O H00O 125.7 . . ?
C00G C00P C00H 120.7(3) . . ?
C00G C00P H00P 119.7 . . ?
C00H C00P H00P 119.7 . . ?
C00B C00Q H00Q 120.0 . . ?
C00B C00Q C00X 120.1(3) . . ?
C00X C00Q H00Q 120.0 . . ?
N007 C00R C00H 112.6(2) . 2_666 ?
N007 C00R H00A 109.1 . . ?
N007 C00R H00B 109.1 . . ?
C00H C00R H00A 109.1 2_666 . ?
C00H C00R H00B 109.1 2_666 . ?
H00A C00R H00B 107.8 . . ?
O004 C00S N005 123.3(3) . . ?
O004 C00S C00N 121.0(3) . . ?
N005 C00S C00N 115.7(3) . . ?
H00H C00T H00J 107.7 . . ?
C00Z C00T H00H 108.8 . . ?
C00Z C00T H00J 108.8 . . ?
C00Z C00T C013 113.7(3) . . ?
C013 C00T H00H 108.8 . . ?
C013 C00T H00J 108.8 . . ?
Fe01 C00U H00U 126.3 . . ?
C00M C00U Fe01 69.83(19) . . ?
C00M C00U H00U 126.0 . . ?
C00O C00U Fe01 69.39(19) . . ?
C00O C00U C00M 108.0(3) . . ?
C00O C00U H00U 126.0 . . ?
N006 C00V H00N 109.1 . . ?
N006 C00V H00R 109.1 . . ?
N006 C00V C00W 112.5(3) . . ?
H00N C00V H00R 107.8 . . ?
C00W C00V H00N 109.1 . . ?
C00W C00V H00R 109.1 . . ?
C00V C00W H00S 108.9 . . ?
C00V C00W H00T 108.9 . . ?
H00S C00W H00T 107.7 . . ?
C015 C00W C00V 113.3(3) . . ?
C015 C00W H00S 108.9 . . ?
C015 C00W H00T 108.9 . . ?
C00H C00X C00Q 120.7(3) . . ?
C00H C00X H00X 119.7 . . ?
C00Q C00X H00X 119.7 . . ?
Fe01 C00Y H00Y 126.0 . . ?
C010 C00Y Fe01 70.2(2) . . ?
C010 C00Y H00Y 125.8 . . ?
C012 C00Y Fe01 69.67(19) . . ?
C012 C00Y H00Y 125.8 . . ?
C012 C00Y C010 108.5(3) . . ?
C00T C00Z H00V 109.5 . . ?
C00T C00Z H00W 109.5 . . ?
C00T C00Z H00Z 109.5 . . ?
H00V C00Z H00W 109.5 . . ?
H00V C00Z H00Z 109.5 . . ?
H00W C00Z H00Z 109.5 . . ?
Fe01 C010 H010 126.3 . . ?
C00Y C010 Fe01 69.42(19) . . ?
C00Y C010 H010 126.1 . . ?
C00Y C010 C011 107.9(3) . . ?
C011 C010 Fe01 69.8(2) . . ?
C011 C010 H010 126.1 . . ?
Fe01 C011 H011 126.0 . . ?
C010 C011 Fe01 69.8(2) . . ?
C010 C011 H011 126.0 . . ?
C010 C011 C016 107.9(3) . . ?
C016 C011 Fe01 69.7(2) . . ?
C016 C011 H011 126.0 . . ?
Fe01 C012 H012 125.6 . . ?
C00Y C012 Fe01 69.83(19) . . ?
C00Y C012 H012 126.0 . . ?
C00Y C012 C016 108.0(3) . . ?
C016 C012 Fe01 70.2(2) . . ?
C016 C012 H012 126.0 . . ?
C00F C013 H01C 108.9 . . ?
C00F C013 H01D 108.9 . . ?
C00T C013 C00F 113.2(3) . . ?
C00T C013 H01C 108.9 . . ?
C00T C013 H01D 108.9 . . ?
H01C C013 H01D 107.7 . . ?
N005 C014 C00B 111.6(2) . . ?
N005 C014 H01A 109.3 . . ?
N005 C014 H01B 109.3 . . ?
C00B C014 H01A 109.3 . . ?
C00B C014 H01B 109.3 . . ?
H01A C014 H01B 108.0 . . ?
C00W C015 H01E 109.0 . . ?
C00W C015 H01F 109.0 . . ?
H01E C015 H01F 107.8 . . ?
C017 C015 C00W 112.9(3) . . ?
C017 C015 H01E 109.0 . . ?
C017 C015 H01F 109.0 . . ?
Fe01 C016 H016 126.5 . . ?
C011 C016 Fe01 69.6(2) . . ?
C011 C016 H016 126.1 . . ?
C012 C016 Fe01 69.26(19) . . ?
C012 C016 C011 107.8(3) . . ?
C012 C016 H016 126.1 . . ?
C015 C017 H01G 109.5 . . ?
C015 C017 H01H 109.5 . . ?
C015 C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 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
Fe01 C00D 2.046(3) . ?
Fe01 C00K 2.035(3) . ?
Fe01 C00M 2.041(3) . ?
Fe01 C00O 2.030(3) . ?
Fe01 C00U 2.036(3) . ?
Fe01 C00Y 2.034(3) . ?
Fe01 C010 2.044(3) . ?
Fe01 C011 2.043(4) . ?
Fe01 C012 2.032(3) . ?
Fe01 C016 2.044(3) . ?
O002 C00J 1.249(4) . ?
O003 C00A 1.237(4) . ?
O004 C00S 1.228(4) . ?
N005 H005 0.8600 . ?
N005 C00S 1.342(4) . ?
N005 C014 1.462(4) . ?
N006 C00F 1.469(4) . ?
N006 C00J 1.340(4) . ?
N006 C00V 1.465(4) . ?
N007 H007 0.8600 . ?
N007 C00A 1.350(4) . ?
N007 C00R 1.454(4) . ?
C008 H008 0.9300 . ?
C008 C00C 1.393(4) . ?
C008 C00N 1.390(4) . ?
C009 C00D 1.476(4) . ?
C009 C00I 1.395(4) . ?
C009 C00L 1.403(4) . ?
C00A C00C 1.498(4) . ?
C00B C00G 1.392(4) . ?
C00B C00Q 1.389(4) . ?
C00B C014 1.515(4) . ?
C00C C00I 1.385(4) . ?
C00D C00K 1.435(4) . ?
C00D C00O 1.421(4) . ?
C00E C00E 1.518(6) 2_666 ?
C00E H00C 0.9700 . ?
C00E H00D 0.9700 . ?
C00E C00J 1.515(4) . ?
C00F H00E 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C013 1.528(4) . ?
C00G H00G 0.9300 . ?
C00G C00P 1.383(4) . ?
C00H C00P 1.392(4) . ?
C00H C00R 1.519(4) 2_666 ?
C00H C00X 1.387(4) . ?
C00I H00I 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00M 1.405(5) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.385(4) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.419(5) . ?
C00N C00S 1.511(4) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.416(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.390(4) . ?
C00R H00A 0.9700 . ?
C00R H00B 0.9700 . ?
C00T H00H 0.9700 . ?
C00T H00J 0.9700 . ?
C00T C00Z 1.516(4) . ?
C00T C013 1.522(4) . ?
C00U H00U 0.9300 . ?
C00V H00N 0.9700 . ?
C00V H00R 0.9700 . ?
C00V C00W 1.524(5) . ?
C00W H00S 0.9700 . ?
C00W H00T 0.9700 . ?
C00W C015 1.516(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.409(5) . ?
C00Y C012 1.407(5) . ?
C00Z H00V 0.9600 . ?
C00Z H00W 0.9600 . ?
C00Z H00Z 0.9600 . ?
C010 H010 0.9300 . ?
C010 C011 1.412(5) . ?
C011 H011 0.9300 . ?
C011 C016 1.419(5) . ?
C012 H012 0.9300 . ?
C012 C016 1.413(5) . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C015 H01E 0.9700 . ?
C015 H01F 0.9700 . ?
C015 C017 1.512(5) . ?
C016 H016 0.9300 . ?
C017 H01G 0.9600 . ?
C017 H01H 0.9600 . ?
C017 H01I 0.9600 . ?
