#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:46:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047969.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_7047969
loop_
_publ_author_name
'García-López, Víctor'
'Palacios-Corella, Mario'
'Abhervé, Alexandre'
'Pellicer-Carreño, Isaac'
'Desplanches, Cédric'
'Clemente-León, Miguel'
'Coronado, Eugenio'
_publ_section_title
;
 Spin-crossover compounds based on iron(ii) complexes of
 2,6-bis(pyrazol-1-yl)pyridine (bpp) functionalized with carboxylic acid
 and ethyl carboxylic acid.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16958
_journal_page_last               16968
_journal_paper_doi               10.1039/c8dt03511c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C28 H26 Fe N10 O4), 4(Cl O4), 3(C3 H6 O)'
_chemical_formula_sum            'C65 H70 Cl4 Fe2 N20 O27'
_chemical_formula_weight         1816.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-02
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-05 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.978(3)
_cell_angle_beta                 95.650(3)
_cell_angle_gamma                91.629(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4649(3)
_cell_length_b                   21.2806(5)
_cell_length_c                   23.1689(8)
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      25.2460
_cell_measurement_theta_min      3.5250
_cell_volume                     3868.9(2)
_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_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0267
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  11.00   1.00   12.00    --  -17.68 -68.00-123.09   99
  2  ω    -88.00  11.00   1.00   12.00    --  -17.68 -68.00 -32.90   99
  3  ω    -89.00  11.00   1.00   12.00    --  -17.68 -69.00  85.76  100
  4  ω    -87.00   8.00   1.00   12.00    --  -17.68 -63.00 164.74   95
  5  ω    -51.00  48.00   1.00   12.00    --   20.00 -67.00-138.90   99
  6  ω    -51.00  48.00   1.00   12.00    --   20.00 -68.00  27.26   99
  7  ω    -51.00  48.00   1.00   12.00    --   20.00 -68.00 102.20   99
  8  ω    -51.00  49.00   1.00   12.00    --   20.00 -69.00 -46.77  100
  9  ω    -51.00  26.00   1.00   12.00    --   20.00 -69.00-166.60   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0070554000
_diffrn_orient_matrix_UB_12      -0.0078110000
_diffrn_orient_matrix_UB_13      0.0274079000
_diffrn_orient_matrix_UB_21      0.0808859000
_diffrn_orient_matrix_UB_22      -0.0065336000
_diffrn_orient_matrix_UB_23      -0.0035272000
_diffrn_orient_matrix_UB_31      0.0230471000
_diffrn_orient_matrix_UB_32      0.0343013000
_diffrn_orient_matrix_UB_33      0.0180597000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.221
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49022
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         16847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+2.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8370
_reflns_number_total             16847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03511c2.cif
_cod_data_source_block           vg77_5
_cod_depositor_comments
'Adding full bibliography for 7047960--7047970.cif.'
_cod_database_code               7047969
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.798
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O13(0.5) O14(0.5) O15(0.5) O16(0.5) O17(0.5) O18(0.5) O19(0.5)
 O20(0.5) O21A(0.6) O21B(0.4) O22A(0.6) O22B(0.4) O23A(0.6) O23B(0.4) O24A(0.6)
 O24B(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C27(H27A,H27B), C41(H41A,H41B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31), C33(H33), C35(H35), C37(H37), C38(H38), C39(H39),
 C43(H43), C44(H44), C45(H45), C47(H47), C49(H49), C51(H51), C52(H52), C53(H53)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.483
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 1.15595(8) 0.75927(3) 0.98556(3) 0.01781(18) Uani 1 1 d . . . . .
O1 O 1.0014(4) 1.08985(16) 1.11899(17) 0.0420(10) Uani 1 1 d . . . . .
O2 O 1.2321(4) 1.08760(15) 1.17564(15) 0.0305(8) Uani 1 1 d . . . . .
O3 O 1.2912(4) 0.43685(14) 0.80300(15) 0.0262(8) Uani 1 1 d . . . . .
O4 O 1.2814(4) 0.43000(14) 0.89782(14) 0.0258(8) Uani 1 1 d . . . . .
N1 N 0.9335(4) 0.76989(17) 0.95777(16) 0.0204(9) Uani 1 1 d . . . . .
N2 N 0.8948(4) 0.83644(17) 0.98119(16) 0.0198(9) Uani 1 1 d . . . . .
N3 N 1.1437(4) 0.85229(17) 1.03038(16) 0.0176(8) Uani 1 1 d . . . . .
N4 N 1.3963(4) 0.84780(17) 1.06959(17) 0.0204(9) Uani 1 1 d . . . . .
N5 N 1.3727(4) 0.78152(16) 1.02831(16) 0.0171(8) Uani 1 1 d . . . . .
N6 N 1.2212(4) 0.76060(17) 0.90673(16) 0.0184(8) Uani 1 1 d . . . . .
N7 N 1.2400(4) 0.69663(17) 0.86523(16) 0.0187(9) Uani 1 1 d . . . . .
N8 N 1.1754(4) 0.66596(17) 0.94357(16) 0.0164(8) Uani 1 1 d . . . . .
N9 N 1.1102(4) 0.65699(17) 1.03261(16) 0.0186(8) Uani 1 1 d . . . . .
N10 N 1.0997(4) 0.72569(17) 1.04999(17) 0.0198(9) Uani 1 1 d . . . . .
C1 C 0.8087(6) 0.7372(2) 0.9183(2) 0.0273(12) Uani 1 1 d . . . . .
H1 H 0.800854 0.691254 0.894983 0.033 Uiso 1 1 calc R . . . .
C2 C 0.6903(6) 0.7809(3) 0.9163(2) 0.0318(12) Uani 1 1 d . . . . .
H2 H 0.591536 0.769490 0.892387 0.038 Uiso 1 1 calc R . . . .
C3 C 0.7477(6) 0.8434(2) 0.9561(2) 0.0263(11) Uani 1 1 d . . . . .
H3 H 0.695990 0.883174 0.964526 0.032 Uiso 1 1 calc R . . . .
C4 C 1.0105(5) 0.8829(2) 1.0237(2) 0.0192(10) Uani 1 1 d . . . . .
C5 C 0.9954(6) 0.9503(2) 1.0550(2) 0.0234(11) Uani 1 1 d . . . . .
H5 H 0.903290 0.970845 1.048652 0.028 Uiso 1 1 calc R . . . .
C6 C 1.1247(6) 0.9863(2) 1.0969(2) 0.0237(11) Uani 1 1 d . . . . .
C7 C 1.2630(6) 0.9555(2) 1.1055(2) 0.0226(11) Uani 1 1 d . . . . .
H7 H 1.348602 0.979468 1.133968 0.027 Uiso 1 1 calc R . . . .
C8 C 1.2685(5) 0.8882(2) 1.0702(2) 0.0190(10) Uani 1 1 d . . . . .
C9 C 1.5448(6) 0.8603(2) 1.0997(2) 0.0257(11) Uani 1 1 d . . . . .
H9 H 1.587699 0.901080 1.129447 0.031 Uiso 1 1 calc R . . . .
C10 C 1.6209(6) 0.8021(2) 1.0784(2) 0.0281(12) Uani 1 1 d . . . . .
H10 H 1.724755 0.795336 1.090893 0.034 Uiso 1 1 calc R . . . .
C11 C 1.5110(5) 0.7545(2) 1.0338(2) 0.0243(11) Uani 1 1 d . . . . .
H11 H 1.531639 0.710292 1.011299 0.029 Uiso 1 1 calc R . . . .
C12 C 1.1095(6) 1.0604(2) 1.1315(2) 0.0267(12) Uani 1 1 d . . . . .
C13 C 1.2257(7) 1.1598(2) 1.2125(2) 0.0386(14) Uani 1 1 d . . . . .
H13A H 1.179186 1.182585 1.186019 0.046 Uiso 1 1 calc R . . . .
H13B H 1.332702 1.179921 1.228868 0.046 Uiso 1 1 calc R . . . .
C14 C 1.1288(7) 1.1687(3) 1.2647(3) 0.0531(17) Uani 1 1 d . . . . .
H14A H 1.020781 1.152165 1.248324 0.080 Uiso 1 1 calc GR . . . .
H14B H 1.131666 1.215662 1.290172 0.080 Uiso 1 1 calc GR . . . .
H14C H 1.171421 1.143894 1.289428 0.080 Uiso 1 1 calc GR . . . .
C15 C 1.2485(5) 0.8016(2) 0.8768(2) 0.0210(10) Uani 1 1 d . . . . .
H15 H 1.242285 0.848109 0.893220 0.025 Uiso 1 1 calc R . . . .
C16 C 1.2881(5) 0.7655(2) 0.8167(2) 0.0230(11) Uani 1 1 d . . . . .
H16 H 1.313752 0.782934 0.787023 0.028 Uiso 1 1 calc R . . . .
C17 C 1.2808(5) 0.6995(2) 0.8112(2) 0.0232(11) Uani 1 1 d . . . . .
H17 H 1.300460 0.662988 0.776537 0.028 Uiso 1 1 calc R . . . .
C18 C 1.2200(5) 0.6433(2) 0.8865(2) 0.0161(10) Uani 1 1 d . . . . .
C19 C 1.2468(5) 0.5762(2) 0.8552(2) 0.0201(10) Uani 1 1 d . . . . .
H19 H 1.273252 0.560774 0.814645 0.024 Uiso 1 1 calc R . . . .
C20 C 1.2316(5) 0.5331(2) 0.8885(2) 0.0177(10) Uani 1 1 d . . . . .
C21 C 1.1870(5) 0.5560(2) 0.9481(2) 0.0186(10) Uani 1 1 d . . . . .
H21 H 1.177435 0.527399 0.970116 0.022 Uiso 1 1 calc R . . . .
C22 C 1.1573(5) 0.6233(2) 0.9732(2) 0.0172(10) Uani 1 1 d . . . . .
C23 C 1.0818(5) 0.6360(2) 1.0802(2) 0.0223(11) Uani 1 1 d . . . . .
H23 H 1.083682 0.592217 1.079813 0.027 Uiso 1 1 calc R . . . .
C24 C 1.0501(6) 0.6923(2) 1.1284(2) 0.0271(12) Uani 1 1 d . . . . .
H24 H 1.025043 0.694172 1.167120 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0625(5) 0.7460(2) 1.1080(2) 0.0201(10) Uani 1 1 d . . . . .
H25 H 1.046893 0.790403 1.131818 0.024 Uiso 1 1 calc R . . . .
C26 C 1.2711(5) 0.4616(2) 0.8573(2) 0.0204(10) Uani 1 1 d . . . . .
C27 C 1.3418(6) 0.3629(2) 0.8782(2) 0.0281(12) Uani 1 1 d . . . . .
H27A H 1.320487 0.341080 0.833372 0.034 Uiso 1 1 calc R . . . .
H27B H 1.288427 0.335514 0.897103 0.034 Uiso 1 1 calc R . . . .
C28 C 1.5176(6) 0.3687(2) 0.8976(2) 0.0332(13) Uani 1 1 d . . . . .
H28A H 1.570347 0.394560 0.877764 0.050 Uiso 1 1 calc GR . . . .
H28B H 1.556809 0.324448 0.885511 0.050 Uiso 1 1 calc GR . . . .
H28C H 1.538298 0.390747 0.941968 0.050 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.67298(8) 0.76607(3) 0.48934(3) 0.01779(18) Uani 1 1 d . . . . .
O5 O 0.8128(4) 0.44552(15) 0.30262(15) 0.0284(8) Uani 1 1 d . . . . .
O6 O 0.7900(4) 0.43518(14) 0.39539(14) 0.0272(8) Uani 1 1 d . . . . .
O7 O 0.4911(5) 1.09354(16) 0.60971(18) 0.0477(11) Uani 1 1 d . . . . .
O8 O 0.7038(5) 1.09514(16) 0.67581(16) 0.0384(10) Uani 1 1 d . . . . .
N11 N 0.6105(4) 0.72967(17) 0.55121(17) 0.0198(9) Uani 1 1 d . . . . .
N12 N 0.6236(4) 0.66074(17) 0.53267(16) 0.0183(8) Uani 1 1 d . . . . .
N13 N 0.6984(4) 0.67328(17) 0.44633(16) 0.0161(8) Uani 1 1 d . . . . .
N14 N 0.7634(4) 0.70622(17) 0.36920(16) 0.0186(8) Uani 1 1 d . . . . .
N15 N 0.7444(4) 0.76993(17) 0.41223(17) 0.0208(9) Uani 1 1 d . . . . .
N16 N 0.8876(4) 0.79293(17) 0.53596(16) 0.0183(8) Uani 1 1 d . . . . .
N17 N 0.9004(5) 0.85874(17) 0.57732(16) 0.0211(9) Uani 1 1 d . . . . .
N18 N 0.6504(4) 0.85863(17) 0.53377(16) 0.0178(8) Uani 1 1 d . . . . .
N19 N 0.4036(4) 0.83720(18) 0.48145(17) 0.0218(9) Uani 1 1 d . . . . .
N20 N 0.4509(4) 0.77265(17) 0.45810(16) 0.0206(9) Uani 1 1 d . . . . .
C29 C 0.5633(5) 0.7477(2) 0.6073(2) 0.0240(11) Uani 1 1 d . . . . .
H29 H 0.544076 0.791672 0.631379 0.029 Uiso 1 1 calc R . . . .
C30 C 0.5460(5) 0.6921(2) 0.6258(2) 0.0239(11) Uani 1 1 d . . . . .
H30 H 0.514652 0.692269 0.663197 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5848(5) 0.6378(2) 0.5775(2) 0.0213(11) Uani 1 1 d . . . . .
H31 H 0.584752 0.593383 0.575624 0.026 Uiso 1 1 calc R . . . .
C32 C 0.6754(5) 0.6288(2) 0.4743(2) 0.0176(10) Uani 1 1 d . . . . .
C33 C 0.7034(5) 0.5618(2) 0.4477(2) 0.0198(10) Uani 1 1 d . . . . .
H33 H 0.691073 0.532004 0.468378 0.024 Uiso 1 1 calc R . . . .
C34 C 0.7509(5) 0.5407(2) 0.3888(2) 0.0171(10) Uani 1 1 d . . . . .
C35 C 0.7696(5) 0.5853(2) 0.3573(2) 0.0185(10) Uani 1 1 d . . . . .
H35 H 0.798408 0.570804 0.317115 0.022 Uiso 1 1 calc R . . . .
C36 C 0.7429(5) 0.6518(2) 0.3894(2) 0.0186(10) Uani 1 1 d . . . . .
C37 C 0.8057(5) 0.7107(2) 0.3156(2) 0.0242(11) Uani 1 1 d . . . . .
H37 H 0.826417 0.675031 0.280366 0.029 Uiso 1 1 calc R . . . .
C38 C 0.8121(6) 0.7775(2) 0.3230(2) 0.0256(11) Uani 1 1 d . . . . .
H38 H 0.836560 0.796157 0.293977 0.031 Uiso 1 1 calc R . . . .
C39 C 0.7745(5) 0.8120(2) 0.3831(2) 0.0217(11) Uani 1 1 d . . . . .
H39 H 0.770853 0.858622 0.400696 0.026 Uiso 1 1 calc R . . . .
C40 C 0.7894(5) 0.4687(2) 0.3563(2) 0.0241(11) Uani 1 1 d . . . . .
C41 C 0.8432(6) 0.3670(2) 0.3749(2) 0.0271(12) Uani 1 1 d . . . . .
H41A H 0.828708 0.347271 0.329851 0.032 Uiso 1 1 calc R . . . .
H41B H 0.780408 0.339330 0.390800 0.032 Uiso 1 1 calc R . . . .
C42 C 1.0156(6) 0.3691(2) 0.3984(3) 0.0356(13) Uani 1 1 d . . . . .
H42A H 1.078267 0.393131 0.379613 0.053 Uiso 1 1 calc GR . . . .
H42B H 1.048344 0.323896 0.387752 0.053 Uiso 1 1 calc GR . . . .
H42C H 1.030498 0.391559 0.442784 0.053 Uiso 1 1 calc GR . . . .
C43 C 1.0282(6) 0.7696(2) 0.5452(2) 0.0246(11) Uani 1 1 d . . . . .
H43 H 1.055327 0.725982 0.523749 0.030 Uiso 1 1 calc R . . . .
C44 C 1.1293(6) 0.8189(2) 0.5912(2) 0.0301(12) Uani 1 1 d . . . . .
H44 H 1.232934 0.814399 0.605970 0.036 Uiso 1 1 calc R . . . .
C45 C 1.0466(6) 0.8747(2) 0.6100(2) 0.0256(11) Uani 1 1 d . . . . .
H45 H 1.083386 0.916300 0.639889 0.031 Uiso 1 1 calc R . . . .
C46 C 0.7687(5) 0.8966(2) 0.5751(2) 0.0193(10) Uani 1 1 d . . . . .
C47 C 0.7571(6) 0.9641(2) 0.6097(2) 0.0225(11) Uani 1 1 d . . . . .
H47 H 0.838479 0.989509 0.639703 0.027 Uiso 1 1 calc R . . . .
C48 C 0.6162(6) 0.9923(2) 0.5971(2) 0.0221(11) Uani 1 1 d . . . . .
C49 C 0.4924(6) 0.9534(2) 0.5542(2) 0.0255(11) Uani 1 1 d . . . . .
H49 H 0.398819 0.972131 0.546081 0.031 Uiso 1 1 calc R . . . .
C50 C 0.5135(5) 0.8860(2) 0.5242(2) 0.0186(10) Uani 1 1 d . . . . .
C51 C 0.2536(6) 0.8410(2) 0.4564(2) 0.0275(12) Uani 1 1 d . . . . .
H51 H 0.196402 0.879361 0.465176 0.033 Uiso 1 1 calc R . . . .
C52 C 0.2030(6) 0.7776(2) 0.4159(2) 0.0298(12) Uani 1 1 d . . . . .
H52 H 0.105399 0.764274 0.391423 0.036 Uiso 1 1 calc R . . . .
C53 C 0.3280(6) 0.7369(2) 0.4188(2) 0.0255(11) Uani 1 1 d . . . . .
H53 H 0.325372 0.690812 0.396175 0.031 Uiso 1 1 calc R . . . .
C54 C 0.5950(7) 1.0656(2) 0.6282(2) 0.0314(13) Uani 1 1 d . . . . .
C55 C 0.6953(7) 1.1671(2) 0.7113(2) 0.0432(15) Uani 1 1 d . . . . .
H55A H 0.652394 1.189195 0.683689 0.052 Uiso 1 1 calc R . . . .
H55B H 0.801402 1.187414 0.729027 0.052 Uiso 1 1 calc R . . . .
C56 C 0.5929(8) 1.1771(3) 0.7618(3) 0.0576(18) Uani 1 1 d . . . . .
H56A H 0.486411 1.159257 0.744071 0.086 Uiso 1 1 calc GR . . . .
H56B H 0.592301 1.224421 0.785670 0.086 Uiso 1 1 calc GR . . . .
H56C H 0.633706 1.154134 0.788412 0.086 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.26411(15) 0.43917(6) 0.07465(6) 0.0300(3) Uani 1 1 d . . . . .
O9 O 0.3995(5) 0.4782(3) 0.1136(3) 0.0950(19) Uani 1 1 d . . . . .
O10 O 0.1768(4) 0.48013(17) 0.04673(17) 0.0412(10) Uani 1 1 d . . . . .
O11 O 0.1652(4) 0.42082(16) 0.11429(16) 0.0375(9) Uani 1 1 d . . . . .
O12 O 0.3024(7) 0.3808(2) 0.0281(2) 0.095(2) Uani 1 1 d . . . . .
Cl2 Cl 0.500000 1.000000 1.000000 0.0343(5) Uani 1 2 d S T P . .
O13 O 0.5529(10) 1.0636(3) 1.0122(4) 0.045(2) Uani 0.5 1 d . . . . .
O14 O 0.5647(8) 0.9675(3) 1.0413(3) 0.0280(16) Uani 0.5 1 d . . . . .
O15 O 0.3267(8) 0.9886(3) 0.9902(3) 0.0367(18) Uani 0.5 1 d . . . . .
O16 O 0.5480(9) 0.9544(3) 0.9352(3) 0.0373(19) Uani 0.5 1 d . . . . .
Cl3 Cl 1.000000 1.000000 0.500000 0.0375(5) Uani 1 2 d S T P . .
O17 O 0.9562(9) 0.9373(3) 0.4960(3) 0.0365(18) Uani 0.5 1 d . . . . .
O18 O 1.0436(8) 0.9515(3) 0.4325(3) 0.0343(18) Uani 0.5 1 d . . . . .
O19 O 1.1732(8) 1.0140(3) 0.5097(3) 0.0304(16) Uani 0.5 1 d . . . . .
O20 O 1.0728(8) 0.9720(3) 0.5402(3) 0.0336(17) Uani 0.5 1 d . . . . .
Cl4 Cl 1.0494(2) 1.07575(8) 0.77643(7) 0.0558(5) Uani 1 1 d . . . . .
O21A O 1.0297(11) 1.0133(4) 0.7332(4) 0.068(2) Uiso 0.6 1 d . . . A 1
O21B O 1.0966(15) 1.0326(6) 0.7192(6) 0.071(4) Uiso 0.4 1 d . . . A 2
O22A O 1.0368(11) 1.1350(4) 0.7614(4) 0.069(3) Uiso 0.6 1 d . . . A 1
O22B O 1.127(2) 1.1342(9) 0.7753(8) 0.116(6) Uiso 0.4 1 d . . . A 2
O23A O 1.1136(10) 1.0866(4) 0.8350(4) 0.053(2) Uiso 0.6 1 d . . . A 1
O23B O 1.1595(16) 1.0659(7) 0.8265(6) 0.062(4) Uiso 0.4 1 d . . . A 2
O24A O 0.8814(8) 1.0869(3) 0.7957(3) 0.0529(19) Uiso 0.6 1 d . . . A 1
O24B O 0.893(3) 1.0303(12) 0.7623(11) 0.187(9) Uiso 0.4 1 d . . . A 2
Cl5 Cl 0.25048(15) 0.56280(6) 0.43090(6) 0.0285(3) Uani 1 1 d . . . . .
O25 O 0.2059(6) 0.6228(2) 0.4755(2) 0.0788(16) Uani 1 1 d . . . . .
O26 O 0.1176(5) 0.5208(2) 0.3923(2) 0.0733(15) Uani 1 1 d . . . . .
O27 O 0.3495(4) 0.58018(16) 0.39105(15) 0.0344(9) Uani 1 1 d . . . . .
O28 O 0.3407(4) 0.52529(17) 0.46219(16) 0.0387(9) Uani 1 1 d . . . . .
O29 O 0.6292(5) 0.68125(18) 0.76097(17) 0.0449(10) Uani 1 1 d . . . . .
C57 C 0.8714(6) 0.6285(3) 0.7626(3) 0.0452(15) Uani 1 1 d . . . . .
H57A H 0.918322 0.672685 0.769806 0.068 Uiso 1 1 calc GR . . . .
H57B H 0.905076 0.596770 0.725411 0.068 Uiso 1 1 calc GR . . . .
H57C H 0.904525 0.615556 0.797282 0.068 Uiso 1 1 calc GR . . . .
C58 C 0.6947(7) 0.6294(3) 0.7550(2) 0.0324(13) Uani 1 1 d . . . . .
C59 C 0.6024(7) 0.5641(3) 0.7412(3) 0.0493(16) Uani 1 1 d . . . . .
H59A H 0.620177 0.549953 0.776180 0.074 Uiso 1 1 calc GR . . . .
H59B H 0.636477 0.530565 0.705174 0.074 Uiso 1 1 calc GR . . . .
H59C H 0.491132 0.569542 0.733408 0.074 Uiso 1 1 calc GR . . . .
O30 O 0.1442(5) 0.67534(18) 0.26129(17) 0.0459(10) Uani 1 1 d . . . . .
C60 C 0.3844(6) 0.6218(3) 0.2633(3) 0.0414(14) Uani 1 1 d . . . . .
H60A H 0.415538 0.591522 0.224839 0.062 Uiso 1 1 calc GR . . . .
H60B H 0.418314 0.606141 0.296243 0.062 Uiso 1 1 calc GR . . . .
H60C H 0.432970 0.666103 0.272408 0.062 Uiso 1 1 calc GR . . . .
C61 C 0.2091(6) 0.6242(3) 0.2575(2) 0.0316(12) Uani 1 1 d . . . . .
C62 C 0.1139(6) 0.5593(2) 0.2468(2) 0.0346(13) Uani 1 1 d . . . . .
H62A H 0.130719 0.547726 0.283303 0.052 Uiso 1 1 calc GR . . . .
H62B H 0.147539 0.523853 0.211992 0.052 Uiso 1 1 calc GR . . . .
H62C H 0.002968 0.564821 0.238367 0.052 Uiso 1 1 calc GR . . . .
O31 O 0.3922(5) 0.8507(2) 0.71675(19) 0.0629(13) Uani 1 1 d . . . . .
C63 C 0.3249(8) 0.9351(3) 0.8067(3) 0.0550(18) Uani 1 1 d . . . . .
H63A H 0.236420 0.904627 0.804299 0.083 Uiso 1 1 calc GR . . . .
H63B H 0.289002 0.979504 0.814770 0.083 Uiso 1 1 calc GR . . . .
H63C H 0.403874 0.936143 0.839830 0.083 Uiso 1 1 calc GR . . . .
C64 C 0.3945(7) 0.9120(3) 0.7472(3) 0.0430(15) Uani 1 1 d . . . . .
C65 C 0.4649(8) 0.9598(4) 0.7262(3) 0.076(2) Uani 1 1 d . . . . .
H65A H 0.569517 0.974627 0.748049 0.115 Uiso 1 1 calc GR . . . .
H65B H 0.400680 0.997790 0.733834 0.115 Uiso 1 1 calc GR . . . .
H65C H 0.472306 0.939432 0.682341 0.115 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 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N3 Fe1 N1 80.14(15) . .
N3 Fe1 N5 80.36(15) . .
N3 Fe1 N6 101.16(14) . .
N3 Fe1 N8 177.36(15) . .
N3 Fe1 N10 98.05(15) . .
N5 Fe1 N1 160.50(15) . .
N5 Fe1 N6 93.21(15) . .
N5 Fe1 N10 88.69(15) . .
N6 Fe1 N1 90.12(15) . .
N8 Fe1 N1 102.19(15) . .
N8 Fe1 N5 97.31(15) . .
N8 Fe1 N6 80.16(14) . .
N8 Fe1 N10 80.60(15) . .
N10 Fe1 N1 94.45(15) . .
N10 Fe1 N6 160.75(14) . .
C12 O2 C13 115.3(4) . .
C26 O4 C27 118.1(4) . .
N2 N1 Fe1 112.1(3) . .
C1 N1 Fe1 142.4(3) . .
C1 N1 N2 104.9(4) . .
N1 N2 C4 116.7(3) . .
C3 N2 N1 110.8(4) . .
C3 N2 C4 132.5(4) . .
C4 N3 Fe1 120.7(3) . .
C4 N3 C8 119.4(4) . .
C8 N3 Fe1 120.0(3) . .
N5 N4 C8 115.9(3) . .
C9 N4 N5 110.9(4) . .
C9 N4 C8 133.1(4) . .
N4 N5 Fe1 112.8(3) . .
C11 N5 Fe1 142.2(3) . .
C11 N5 N4 105.0(4) . .
N7 N6 Fe1 112.2(3) . .
C15 N6 Fe1 142.4(3) . .
C15 N6 N7 105.3(4) . .
N6 N7 C18 116.7(4) . .
C17 N7 N6 110.4(3) . .
C17 N7 C18 132.9(4) . .
C18 N8 Fe1 120.5(3) . .
C18 N8 C22 119.6(4) . .
C22 N8 Fe1 119.7(3) . .
N10 N9 C22 116.4(3) . .
C23 N9 N10 110.9(3) . .
C23 N9 C22 132.6(4) . .
N9 N10 Fe1 112.4(3) . .
C25 N10 Fe1 142.5(3) . .
C25 N10 N9 105.0(3) . .
N1 C1 H1 124.5 . .
N1 C1 C2 111.1(4) . .
C2 C1 H1 124.5 . .
C1 C2 H2 126.7 . .
C3 C2 C1 106.5(4) . .
C3 C2 H2 126.7 . .
N2 C3 C2 106.7(4) . .
N2 C3 H3 126.7 . .
C2 C3 H3 126.7 . .
N3 C4 N2 110.2(4) . .
N3 C4 C5 123.0(4) . .
C5 C4 N2 126.8(4) . .
C4 C5 H5 121.6 . .
C4 C5 C6 116.7(4) . .
C6 C5 H5 121.6 . .
C5 C6 C12 117.1(4) . .
C7 C6 C5 121.4(4) . .
C7 C6 C12 121.5(4) . .
C6 C7 H7 121.3 . .
C8 C7 C6 117.5(4) . .
C8 C7 H7 121.3 . .
N3 C8 N4 110.7(4) . .
N3 C8 C7 122.0(4) . .
C7 C8 N4 127.3(4) . .
N4 C9 H9 126.3 . .
N4 C9 C10 107.4(4) . .
C10 C9 H9 126.3 . .
C9 C10 H10 126.9 . .
C9 C10 C11 106.2(4) . .
C11 C10 H10 126.9 . .
N5 C11 C10 110.6(4) . .
N5 C11 H11 124.7 . .
C10 C11 H11 124.7 . .
O1 C12 O2 125.8(4) . .
O1 C12 C6 122.6(5) . .
O2 C12 C6 111.6(4) . .
O2 C13 H13A 109.6 . .
O2 C13 H13B 109.6 . .
O2 C13 C14 110.1(4) . .
H13A C13 H13B 108.1 . .
C14 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N6 C15 H15 124.5 . .
N6 C15 C16 111.0(4) . .
C16 C15 H15 124.5 . .
C15 C16 H16 127.3 . .
C17 C16 C15 105.3(4) . .
C17 C16 H16 127.3 . .
N7 C17 C16 107.9(4) . .
N7 C17 H17 126.1 . .
C16 C17 H17 126.1 . .
N8 C18 N7 110.4(4) . .
N8 C18 C19 123.0(4) . .
C19 C18 N7 126.6(4) . .
C18 C19 H19 122.0 . .
C18 C19 C20 115.9(4) . .
C20 C19 H19 122.0 . .
C19 C20 C26 116.8(4) . .
C21 C20 C19 121.8(4) . .
C21 C20 C26 121.4(4) . .
C20 C21 H21 121.6 . .
C22 C21 C20 116.8(4) . .
C22 C21 H21 121.6 . .
N8 C22 N9 110.7(4) . .
N8 C22 C21 122.8(4) . .
C21 C22 N9 126.4(4) . .
N9 C23 H23 126.8 . .
N9 C23 C24 106.4(4) . .
C24 C23 H23 126.8 . .
C23 C24 H24 126.8 . .
C23 C24 C25 106.4(4) . .
C25 C24 H24 126.8 . .
N10 C25 C24 111.3(4) . .
N10 C25 H25 124.3 . .
C24 C25 H25 124.3 . .
O3 C26 O4 125.6(4) . .
O3 C26 C20 124.1(4) . .
O4 C26 C20 110.4(4) . .
O4 C27 H27A 109.8 . .
O4 C27 H27B 109.8 . .
O4 C27 C28 109.6(4) . .
H27A C27 H27B 108.2 . .
C28 C27 H27A 109.8 . .
C28 C27 H27B 109.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N11 Fe2 N15 160.52(14) . .
N11 Fe2 N16 90.02(15) . .
N11 Fe2 N20 93.47(15) . .
N13 Fe2 N11 80.46(14) . .
N13 Fe2 N15 80.06(14) . .
N13 Fe2 N16 99.11(15) . .
N13 Fe2 N20 100.72(15) . .
N15 Fe2 N16 93.08(15) . .
N15 Fe2 N20 90.10(15) . .
N18 Fe2 N11 98.79(15) . .
N18 Fe2 N13 178.77(15) . .
N18 Fe2 N15 100.69(15) . .
N18 Fe2 N16 79.90(15) . .
N18 Fe2 N20 80.27(15) . .
N20 Fe2 N16 160.17(15) . .
C40 O6 C41 118.4(4) . .
C54 O8 C55 118.1(4) . .
N12 N11 Fe2 112.4(3) . .
C29 N11 Fe2 142.5(3) . .
C29 N11 N12 105.0(4) . .
N11 N12 C32 116.6(3) . .
C31 N12 N11 110.8(3) . .
C31 N12 C32 132.6(4) . .
C32 N13 Fe2 119.7(3) . .
C36 N13 Fe2 120.8(3) . .
C36 N13 C32 119.4(4) . .
N15 N14 C36 116.2(3) . .
C37 N14 N15 110.6(3) . .
C37 N14 C36 133.2(4) . .
N14 N15 Fe2 112.3(3) . .
C39 N15 Fe2 142.9(3) . .
C39 N15 N14 104.6(4) . .
N17 N16 Fe2 112.4(3) . .
C43 N16 Fe2 143.0(3) . .
C43 N16 N17 104.5(4) . .
N16 N17 C46 116.3(4) . .
C45 N17 N16 110.8(4) . .
C45 N17 C46 132.7(4) . .
C46 N18 Fe2 120.4(3) . .
C46 N18 C50 120.0(4) . .
C50 N18 Fe2 119.7(3) . .
N20 N19 C50 116.9(4) . .
C51 N19 N20 111.1(4) . .
C51 N19 C50 132.1(4) . .
N19 N20 Fe2 112.3(3) . .
C53 N20 Fe2 142.4(3) . .
C53 N20 N19 105.1(4) . .
N11 C29 H29 124.3 . .
N11 C29 C30 111.3(4) . .
C30 C29 H29 124.3 . .
C29 C30 H30 127.1 . .
C31 C30 C29 105.7(4) . .
C31 C30 H30 127.1 . .
N12 C31 C30 107.1(4) . .
N12 C31 H31 126.4 . .
C30 C31 H31 126.4 . .
N13 C32 N12 110.7(4) . .
N13 C32 C33 122.7(4) . .
C33 C32 N12 126.6(4) . .
C32 C33 H33 121.6 . .
C32 C33 C34 116.8(4) . .
C34 C33 H33 121.6 . .
C33 C34 C35 121.9(4) . .
C33 C34 C40 120.9(4) . .
C35 C34 C40 117.2(4) . .
C34 C35 H35 121.9 . .
C36 C35 C34 116.2(4) . .
C36 C35 H35 121.9 . .
N13 C36 N14 110.4(4) . .
N13 C36 C35 122.9(4) . .
C35 C36 N14 126.7(4) . .
N14 C37 H37 126.3 . .
N14 C37 C38 107.3(4) . .
C38 C37 H37 126.3 . .
C37 C38 H38 127.1 . .
C37 C38 C39 105.8(4) . .
C39 C38 H38 127.1 . .
N15 C39 C38 111.6(4) . .
N15 C39 H39 124.2 . .
C38 C39 H39 124.2 . .
O5 C40 O6 125.9(4) . .
O5 C40 C34 123.8(4) . .
O6 C40 C34 110.3(4) . .
O6 C41 H41A 109.8 . .
O6 C41 H41B 109.8 . .
O6 C41 C42 109.5(4) . .
H41A C41 H41B 108.2 . .
C42 C41 H41A 109.8 . .
C42 C41 H41B 109.8 . .
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 . .
N16 C43 H43 124.4 . .
N16 C43 C44 111.1(4) . .
C44 C43 H43 124.4 . .
C43 C44 H44 126.9 . .
C45 C44 C43 106.1(4) . .
C45 C44 H44 126.9 . .
N17 C45 H45 126.3 . .
C44 C45 N17 107.4(4) . .
C44 C45 H45 126.3 . .
N18 C46 N17 110.7(4) . .
N18 C46 C47 122.6(4) . .
C47 C46 N17 126.6(4) . .
C46 C47 H47 121.8 . .
C46 C47 C48 116.4(4) . .
C48 C47 H47 121.8 . .
C47 C48 C54 121.2(4) . .
C49 C48 C47 121.4(4) . .
C49 C48 C54 117.4(4) . .
C48 C49 H49 121.3 . .
C50 C49 C48 117.5(4) . .
C50 C49 H49 121.3 . .
N18 C50 N19 110.8(4) . .
N18 C50 C49 121.9(4) . .
C49 C50 N19 127.3(4) . .
N19 C51 H51 126.6 . .
N19 C51 C52 106.8(4) . .
C52 C51 H51 126.6 . .
C51 C52 H52 127.0 . .
C51 C52 C53 106.0(4) . .
C53 C52 H52 127.0 . .
N20 C53 C52 111.0(4) . .
N20 C53 H53 124.5 . .
C52 C53 H53 124.5 . .
O7 C54 O8 125.3(4) . .
O7 C54 C48 122.3(5) . .
O8 C54 C48 112.4(4) . .
O8 C55 H55A 109.5 . .
O8 C55 H55B 109.5 . .
O8 C55 C56 110.6(4) . .
H55A C55 H55B 108.1 . .
C56 C55 H55A 109.5 . .
C56 C55 H55B 109.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O9 Cl1 O10 109.1(3) . .
O9 Cl1 O11 106.9(3) . .
O10 Cl1 O11 108.7(2) . .
O12 Cl1 O9 113.3(4) . .
O12 Cl1 O10 109.4(3) . .
O12 Cl1 O11 109.3(2) . .
O13 Cl2 O13 180.0 . 2_677
O13 Cl2 O14 117.3(4) 2_677 2_677
O13 Cl2 O14 62.7(4) 2_677 .
O13 Cl2 O14 117.3(4) . .
O13 Cl2 O14 62.7(4) . 2_677
O13 Cl2 O15 65.6(4) 2_677 .
O13 Cl2 O15 114.4(4) 2_677 2_677
O13 Cl2 O15 65.6(4) . 2_677
O13 Cl2 O15 114.4(4) . .
O13 Cl2 O16 108.9(4) . .
O13 Cl2 O16 71.1(4) . 2_677
O13 Cl2 O16 108.9(4) 2_677 2_677
O13 Cl2 O16 71.1(4) 2_677 .
O14 Cl2 O14 180.0(4) . 2_677
O14 Cl2 O15 70.6(4) 2_677 .
O14 Cl2 O15 109.4(4) 2_677 2_677
O14 Cl2 O15 109.4(4) . .
O14 Cl2 O15 70.6(4) . 2_677
O14 Cl2 O16 76.9(3) 2_677 .
O14 Cl2 O16 103.1(3) . .
O14 Cl2 O16 76.9(3) . 2_677
O14 Cl2 O16 103.1(3) 2_677 2_677
O15 Cl2 O15 180.0 . 2_677
O15 Cl2 O16 78.0(4) . 2_677
O15 Cl2 O16 102.0(4) . .
O15 Cl2 O16 78.0(4) 2_677 .
O15 Cl2 O16 102.0(4) 2_677 2_677
O16 Cl2 O16 180.0 . 2_677
Cl2 O13 O14 62.4(4) . 2_677
Cl2 O13 O15 61.3(4) . 2_677
Cl2 O13 O16 60.9(3) . 2_677
O14 O13 O15 106.2(6) 2_677 2_677
O14 O13 O16 97.0(5) 2_677 2_677
O15 O13 O16 94.0(5) 2_677 2_677
Cl2 O14 O13 54.9(3) . 2_677
Cl2 O14 O15 55.2(3) . 2_677
O13 O14 O15 97.1(5) 2_677 2_677
Cl2 O15 O13 53.1(4) . 2_677
Cl2 O15 O14 54.2(3) . 2_677
O13 O15 O14 95.7(5) 2_677 2_677
Cl2 O16 O13 48.0(3) . 2_677
O17 Cl3 O17 180.0 2_776 .
O17 Cl3 O18 75.3(4) 2_776 2_776
O17 Cl3 O18 75.3(4) . .
O17 Cl3 O18 104.7(4) 2_776 .
O17 Cl3 O18 104.7(4) . 2_776
O17 Cl3 O19 67.1(4) 2_776 .
O17 Cl3 O19 112.9(4) 2_776 2_776
O17 Cl3 O19 112.9(4) . .
O17 Cl3 O19 67.1(4) . 2_776
O17 Cl3 O20 58.7(4) 2_776 2_776
O17 Cl3 O20 121.3(4) 2_776 .
O17 Cl3 O20 58.7(4) . .
O17 Cl3 O20 121.3(4) . 2_776
O18 Cl3 O18 180.0 2_776 .
O19 Cl3 O18 99.4(4) 2_776 .
O19 Cl3 O18 80.6(4) 2_776 2_776
O19 Cl3 O18 80.6(4) . .
O19 Cl3 O18 99.4(4) . 2_776
O19 Cl3 O19 180.00(8) . 2_776
O20 Cl3 O18 103.4(4) . .
O20 Cl3 O18 103.4(4) 2_776 2_776
O20 Cl3 O18 76.6(4) . 2_776
O20 Cl3 O18 76.6(4) 2_776 .
O20 Cl3 O19 111.8(4) 2_776 .
O20 Cl3 O19 111.8(4) . 2_776
O20 Cl3 O19 68.2(4) . .
O20 Cl3 O19 68.2(4) 2_776 2_776
O20 Cl3 O20 180.0(4) 2_776 .
Cl3 O17 O19 60.2(3) . 2_776
O20 O17 Cl3 62.1(4) . .
O20 O17 O19 109.0(6) . 2_776
Cl3 O19 O17 52.6(3) . 2_776
Cl3 O19 O20 53.4(3) . .
O17 O19 O20 97.7(5) 2_776 .
Cl3 O20 O19 58.4(3) . .
O17 O20 Cl3 59.2(4) . .
O17 O20 O19 105.6(6) . .
O21A Cl4 O22A 122.7(5) . .
O21A Cl4 O23A 121.0(5) . .
O21A Cl4 O24A 101.6(5) . .
O21B Cl4 O23B 106.1(7) . .
O21B Cl4 O24B 88.9(10) . .
O22A Cl4 O24A 86.6(5) . .
O22B Cl4 O21B 95.0(9) . .
O22B Cl4 O23B 98.3(9) . .
O22B Cl4 O24B 148.0(12) . .
O23A Cl4 O22A 114.9(5) . .
O23A Cl4 O24A 92.6(5) . .
O23B Cl4 O24B 111.1(10) . .
O25 Cl5 O26 113.0(3) . .
O25 Cl5 O27 108.9(2) . .
O25 Cl5 O28 109.5(3) . .
O26 Cl5 O27 107.6(3) . .
O26 Cl5 O28 109.2(2) . .
O27 Cl5 O28 108.6(2) . .
H57A C57 H57B 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C58 C57 H57A 109.5 . .
C58 C57 H57B 109.5 . .
C58 C57 H57C 109.5 . .
O29 C58 C57 121.7(5) . .
O29 C58 C59 121.7(5) . .
C59 C58 C57 116.6(5) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59B 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
O30 C61 C60 122.4(5) . .
O30 C61 C62 121.2(5) . .
C60 C61 C62 116.4(4) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C64 C63 H63A 109.5 . .
C64 C63 H63B 109.5 . .
C64 C63 H63C 109.5 . .
O31 C64 C63 119.2(6) . .
O31 C64 C65 120.9(6) . .
C65 C64 C63 119.8(5) . .
C64 C65 H65A 109.5 . .
C64 C65 H65B 109.5 . .
C64 C65 H65C 109.5 . .
H65A C65 H65B 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.975(4) .
Fe1 N3 1.889(3) .
Fe1 N5 1.956(4) .
Fe1 N6 1.969(4) .
Fe1 N8 1.893(3) .
Fe1 N10 1.962(4) .
O1 C12 1.194(6) .
O2 C12 1.338(6) .
O2 C13 1.473(5) .
O3 C26 1.208(5) .
O4 C26 1.335(5) .
O4 C27 1.460(5) .
N1 N2 1.385(5) .
N1 C1 1.323(6) .
N2 C3 1.357(5) .
N2 C4 1.402(5) .
N3 C4 1.342(5) .
N3 C8 1.345(5) .
N4 N5 1.387(5) .
N4 C8 1.399(5) .
N4 C9 1.346(6) .
N5 C11 1.334(5) .
N6 N7 1.381(4) .
N6 C15 1.323(5) .
N7 C17 1.352(5) .
N7 C18 1.401(5) .
N8 C18 1.333(5) .
N8 C22 1.335(5) .
N9 N10 1.378(5) .
N9 C22 1.408(5) .
N9 C23 1.367(5) .
N10 C25 1.328(5) .
C1 H1 0.9300 .
C1 C2 1.394(6) .
C2 H2 0.9300 .
C2 C3 1.362(6) .
C3 H3 0.9300 .
C4 C5 1.371(6) .
C5 H5 0.9300 .
C5 C6 1.392(6) .
C6 C7 1.389(6) .
C6 C12 1.508(6) .
C7 H7 0.9300 .
C7 C8 1.376(6) .
C9 H9 0.9300 .
C9 C10 1.365(6) .
C10 H10 0.9300 .
C10 C11 1.401(6) .
C11 H11 0.9300 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.489(7) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15 0.9300 .
C15 C16 1.407(6) .
C16 H16 0.9300 .
C16 C17 1.363(6) .
C17 H17 0.9300 .
C18 C19 1.387(6) .
C19 H19 0.9300 .
C19 C20 1.405(6) .
C20 C21 1.386(6) .
C20 C26 1.496(6) .
C21 H21 0.9300 .
C21 C22 1.379(6) .
C23 H23 0.9300 .
C23 C24 1.368(6) .
C24 H24 0.9300 .
C24 C25 1.389(6) .
C25 H25 0.9300 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.500(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
Fe2 N11 1.964(4) .
Fe2 N13 1.896(3) .
Fe2 N15 1.969(4) .
Fe2 N16 1.977(4) .
Fe2 N18 1.893(3) .
Fe2 N20 1.974(4) .
O5 C40 1.202(5) .
O6 C40 1.338(5) .
O6 C41 1.455(5) .
O7 C54 1.203(6) .
O8 C54 1.315(6) .
O8 C55 1.464(5) .
N11 N12 1.384(4) .
N11 C29 1.322(6) .
N12 C31 1.359(5) .
N12 C32 1.399(5) .
N13 C32 1.345(5) .
N13 C36 1.330(5) .
N14 N15 1.391(5) .
N14 C36 1.407(5) .
N14 C37 1.362(5) .
N15 C39 1.333(5) .
N16 N17 1.379(5) .
N16 C43 1.329(5) .
N17 C45 1.351(5) .
N17 C46 1.401(5) .
N18 C46 1.336(5) .
N18 C50 1.346(5) .
N19 N20 1.372(5) .
N19 C50 1.396(5) .
N19 C51 1.360(6) .
N20 C53 1.328(5) .
C29 H29 0.9300 .
C29 C30 1.405(6) .
C30 H30 0.9300 .
C30 C31 1.366(6) .
C31 H31 0.9300 .
C32 C33 1.375(6) .
C33 H33 0.9300 .
C33 C34 1.380(6) .
C34 C35 1.401(6) .
C34 C40 1.507(6) .
C35 H35 0.9300 .
C35 C36 1.381(6) .
C37 H37 0.9300 .
C37 C38 1.368(6) .
C38 H38 0.9300 .
C38 C39 1.396(6) .
C39 H39 0.9300 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.500(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43 0.9300 .
C43 C44 1.393(6) .
C44 H44 0.9300 .
C44 C45 1.351(6) .
C45 H45 0.9300 .
C46 C47 1.384(6) .
C47 H47 0.9300 .
C47 C48 1.401(6) .
C48 C49 1.388(6) .
C48 C54 1.492(6) .
C49 H49 0.9300 .
C49 C50 1.378(6) .
C51 H51 0.9300 .
C51 C52 1.365(6) .
C52 H52 0.9300 .
C52 C53 1.398(6) .
C53 H53 0.9300 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 C56 1.483(8) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
Cl1 O9 1.422(4) .
Cl1 O10 1.439(3) .
Cl1 O11 1.444(4) .
Cl1 O12 1.394(4) .
Cl2 O13 1.333(6) 2_677
Cl2 O13 1.333(6) .
Cl2 O14 1.444(6) .
Cl2 O14 1.444(6) 2_677
Cl2 O15 1.462(7) 2_677
Cl2 O15 1.462(7) .
Cl2 O16 1.569(6) 2_677
Cl2 O16 1.569(6) .
O13 O14 1.448(10) 2_677
O13 O15 1.518(9) 2_677
O13 O16 1.698(9) 2_677
O14 O15 1.680(9) 2_677
Cl3 O17 1.343(6) 2_776
Cl3 O17 1.344(6) .
Cl3 O18 1.621(6) 2_776
Cl3 O18 1.621(6) .
Cl3 O19 1.467(6) .
Cl3 O19 1.467(6) 2_776
Cl3 O20 1.382(6) .
Cl3 O20 1.382(6) 2_776
O17 O19 1.557(9) 2_776
O17 O20 1.336(9) .
O19 O20 1.598(9) .
Cl4 O21A 1.341(8) .
Cl4 O21B 1.420(13) .
Cl4 O22A 1.427(8) .
Cl4 O22B 1.400(17) .
Cl4 O23A 1.346(8) .
Cl4 O23B 1.493(13) .
Cl4 O24A 1.532(7) .
Cl4 O24B 1.55(2) .
Cl5 O25 1.414(4) .
Cl5 O26 1.426(4) .
Cl5 O27 1.439(3) .
Cl5 O28 1.444(3) .
O29 C58 1.218(6) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C57 C58 1.490(7) .
C58 C59 1.489(7) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
O30 C61 1.213(6) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C60 C61 1.481(7) .
C61 C62 1.507(7) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
O31 C64 1.240(6) .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C63 C64 1.477(8) .
C64 C65 1.417(8) .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
