#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:49:14 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/68/7046870.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_7046870
loop_
_publ_author_name
'Li, Li'
'Liu, E.'
'Cheng, Jessica'
'Zhang, Guoqi'
_publ_section_title
;
 Iron(ii) coordination polymer catalysed hydroboration of ketones.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9579
_journal_page_last               9584
_journal_paper_doi               10.1039/c8dt02134a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C66 H48 Cl2 Fe N8'
_chemical_formula_weight         1079.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9726(2)
_cell_length_b                   17.3320(4)
_cell_length_c                   17.2173(4)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.57
_cell_volume                     2676.88(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        68.250
_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         3.619
_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0668P)²+0.6839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02134a2.cif
_cod_data_source_block           umd1203a_a
_cod_depositor_comments          'Adding full bibliography for 7046870.cif.'
_cod_database_code               7046870
_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_min   0.521
_shelx_estimated_absorpt_t_max   0.870
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.0000 1.0000 0.5000 0.03342(13) Uani 1 2 d S . P . .
Cl1 Cl 0.25261(5) 1.03042(3) 0.53619(3) 0.04702(15) Uani 1 1 d . . . . .
N1 N 0.06241(18) 0.87604(8) 0.47851(9) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.26098(17) 0.62830(8) 0.37591(8) 0.0370(3) Uani 1 1 d . . . . .
N3 N 0.44654(18) 0.52149(9) 0.12799(9) 0.0384(3) Uani 1 1 d . . . . .
N4 N 0.2412(2) 0.28668(10) 0.73087(10) 0.0510(4) Uani 1 1 d . . . . .
C1 C -0.0190(2) 0.81676(13) 0.50154(13) 0.0559(6) Uani 1 1 d . . . . .
H1A H -0.1095 0.8271 0.5246 0.067 Uiso 1 1 calc R U . . .
C2 C 0.0229(3) 0.74082(12) 0.49325(14) 0.0558(6) Uani 1 1 d . . . . .
H2B H -0.0371 0.7015 0.5119 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1540(2) 0.72362(10) 0.45724(10) 0.0381(4) Uani 1 1 d . . . . .
C4 C 0.2355(2) 0.78493(11) 0.42923(13) 0.0509(5) Uani 1 1 d . . . . .
H4A H 0.3220 0.7761 0.4019 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1875(2) 0.85929(11) 0.44215(13) 0.0503(5) Uani 1 1 d . . . . .
H5A H 0.2457 0.8998 0.4245 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2063(2) 0.64319(10) 0.44615(10) 0.0367(4) Uani 1 1 d . . . . .
C7 C 0.2005(2) 0.58821(10) 0.50472(10) 0.0395(4) Uani 1 1 d . . . . .
H7A H 0.1620 0.6011 0.5527 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2525(2) 0.51357(10) 0.49141(10) 0.0364(4) Uani 1 1 d . . . . .
C9 C 0.3093(2) 0.49865(9) 0.41811(11) 0.0369(4) Uani 1 1 d . . . . .
H9A H 0.3458 0.4499 0.4065 0.044 Uiso 1 1 calc R U . . .
C10 C 0.31127(19) 0.55655(10) 0.36257(10) 0.0352(4) Uani 1 1 d . . . . .
C11 C 0.3626(2) 0.54352(9) 0.28225(10) 0.0358(4) Uani 1 1 d . . . . .
C12 C 0.4836(2) 0.49778(11) 0.26401(12) 0.0448(5) Uani 1 1 d . . . . .
H12A H 0.5386 0.4731 0.3031 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5214(2) 0.48930(11) 0.18701(12) 0.0460(5) Uani 1 1 d . . . . .
H13A H 0.6042 0.4593 0.1759 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3287(2) 0.56493(12) 0.14641(11) 0.0464(5) Uani 1 1 d . . . . .
H14A H 0.2725 0.5870 0.1062 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2866(2) 0.57857(12) 0.22145(11) 0.0461(5) Uani 1 1 d . . . . .
H15A H 0.2071 0.6113 0.2312 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2470(2) 0.45370(10) 0.55219(10) 0.0375(4) Uani 1 1 d . . . . .
C17 C 0.1348(2) 0.45231(12) 0.60703(11) 0.0458(4) Uani 1 1 d . . . . .
H17A H 0.0605 0.4897 0.6046 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1309(2) 0.39727(12) 0.66465(12) 0.0473(5) Uani 1 1 d . . . . .
H18A H 0.0530 0.3975 0.6994 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2423(2) 0.34115(11) 0.67169(11) 0.0409(4) Uani 1 1 d . . . . .
C20 C 0.3543(2) 0.34159(11) 0.61663(11) 0.0435(4) Uani 1 1 d . . . . .
H20A H 0.4294 0.3047 0.6194 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3551(2) 0.39597(11) 0.55813(11) 0.0403(4) Uani 1 1 d . . . . .
H21A H 0.4299 0.3941 0.5216 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3559(8) 0.2269(4) 0.7345(5) 0.041(4) Uani 0.46(3) 1 d G . P A 1
C23 C 0.4774(13) 0.2428(8) 0.7833(9) 0.081(3) Uani 0.46(3) 1 d G . P A 1
H23A H 0.4807 0.2887 0.8114 0.097 Uiso 0.46(3) 1 calc R U P A 1
C24 C 0.5941(16) 0.1903(12) 0.7902(10) 0.113(5) Uani 0.46(3) 1 d G . P A 1
H24A H 0.6754 0.2010 0.8228 0.136 Uiso 0.46(3) 1 calc R U P A 1
C25 C 0.5891(17) 0.1218(9) 0.7482(6) 0.114(5) Uani 0.46(3) 1 d G . P A 1
H25A H 0.6672 0.0867 0.7528 0.137 Uiso 0.46(3) 1 calc R U P A 1
C26 C 0.4676(16) 0.1058(4) 0.6994(8) 0.085(4) Uani 0.46(3) 1 d G . P A 1
H26A H 0.4643 0.0600 0.6713 0.102 Uiso 0.46(3) 1 calc R U P A 1
C27 C 0.3510(11) 0.1584(6) 0.6925(8) 0.050(2) Uani 0.46(3) 1 d G . P A 1
H27A H 0.2697 0.1477 0.6599 0.060 Uiso 0.46(3) 1 calc R U P A 1
C22' C 0.3500(7) 0.2296(4) 0.7378(4) 0.056(4) Uani 0.54(3) 1 d G . P A 2
C23' C 0.4419(11) 0.2238(4) 0.8036(5) 0.068(2) Uani 0.54(3) 1 d G . P A 2
H23B H 0.4363 0.2606 0.8427 0.081 Uiso 0.54(3) 1 calc R U P A 2
C24' C 0.5419(13) 0.1629(6) 0.8110(4) 0.080(3) Uani 0.54(3) 1 d G . P A 2
H24B H 0.6034 0.1590 0.8551 0.096 Uiso 0.54(3) 1 calc R U P A 2
C25' C 0.5502(11) 0.1078(4) 0.7526(4) 0.071(2) Uani 0.54(3) 1 d G . P A 2
H25B H 0.6171 0.0670 0.7576 0.085 Uiso 0.54(3) 1 calc R U P A 2
C26' C 0.4583(10) 0.1136(5) 0.6868(4) 0.062(2) Uani 0.54(3) 1 d G . P A 2
H26B H 0.4638 0.0767 0.6477 0.074 Uiso 0.54(3) 1 calc R U P A 2
C27' C 0.3583(10) 0.1745(6) 0.6794(4) 0.0460(18) Uani 0.54(3) 1 d G . P A 2
H27B H 0.2968 0.1784 0.6354 0.055 Uiso 0.54(3) 1 calc R U P A 2
C28 C 0.1418(2) 0.29156(12) 0.79472(12) 0.0499(5) Uani 1 1 d . . . . .
C29 C 0.0525(4) 0.23029(16) 0.81191(19) 0.0843(9) Uani 1 1 d . . . . .
H29A H 0.0521 0.1866 0.7806 0.101 Uiso 1 1 calc R U . . .
C30 C -0.0390(4) 0.2336(2) 0.8774(2) 0.0983(11) Uani 1 1 d . . . . .
H30A H -0.1000 0.1920 0.8891 0.118 Uiso 1 1 calc R U . . .
C33 C 0.1401(3) 0.35527(15) 0.84344(13) 0.0602(6) Uani 1 1 d . . . . .
H33A H 0.2023 0.3969 0.8337 0.072 Uiso 1 1 calc R U . . .
C31 C -0.0389(3) 0.2966(2) 0.92324(17) 0.0789(8) Uani 1 1 d . . . . .
H31A H -0.0985 0.2979 0.9667 0.095 Uiso 1 1 calc R U . . .
C32 C 0.0473(3) 0.35755(18) 0.90616(15) 0.0728(7) Uani 1 1 d . . . . .
H32A H 0.0443 0.4016 0.9369 0.087 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 '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
N1 Fe1 N1 180.0 3_576 .
N1 Fe1 N3 86.51(5) 3_576 4_576
N1 Fe1 N3 93.49(5) . 4_576
N1 Fe1 N3 93.49(5) 3_576 2
N1 Fe1 N3 86.51(5) . 2
N3 Fe1 N3 180.0 4_576 2
N1 Fe1 Cl1 90.89(4) 3_576 3_576
N1 Fe1 Cl1 89.11(4) . 3_576
N3 Fe1 Cl1 89.87(4) 4_576 3_576
N3 Fe1 Cl1 90.13(4) 2 3_576
N1 Fe1 Cl1 89.11(4) 3_576 .
N1 Fe1 Cl1 90.89(4) . .
N3 Fe1 Cl1 90.13(4) 4_576 .
N3 Fe1 Cl1 89.87(4) 2 .
Cl1 Fe1 Cl1 180.0 3_576 .
C1 N1 C5 116.60(16) . .
C1 N1 Fe1 123.32(12) . .
C5 N1 Fe1 120.07(13) . .
C6 N2 C10 117.59(15) . .
C13 N3 C14 116.28(16) . .
C13 N3 Fe1 123.59(12) . 2_545
C14 N3 Fe1 120.01(12) . 2_545
C19 N4 C22' 122.0(3) . .
C19 N4 C28 122.48(17) . .
C22' N4 C28 115.0(3) . .
C19 N4 C22 119.8(4) . .
C28 N4 C22 117.3(4) . .
N1 C1 C2 123.81(19) . .
N1 C1 H1A 118.1 . .
C2 C1 H1A 118.1 . .
C3 C2 C1 119.48(19) . .
C3 C2 H2B 120.3 . .
C1 C2 H2B 120.3 . .
C2 C3 C4 117.05(17) . .
C2 C3 C6 122.52(17) . .
C4 C3 C6 120.40(16) . .
C5 C4 C3 119.56(18) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
N1 C5 C4 123.36(19) . .
N1 C5 H5A 118.3 . .
C4 C5 H5A 118.3 . .
N2 C6 C7 122.91(16) . .
N2 C6 C3 114.83(15) . .
C7 C6 C3 122.26(15) . .
C6 C7 C8 119.90(16) . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C9 C8 C7 116.76(16) . .
C9 C8 C16 121.99(16) . .
C7 C8 C16 121.25(16) . .
C10 C9 C8 120.01(15) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
N2 C10 C9 122.84(15) . .
N2 C10 C11 114.33(15) . .
C9 C10 C11 122.78(15) . .
C15 C11 C12 117.20(16) . .
C15 C11 C10 118.84(16) . .
C12 C11 C10 123.96(17) . .
C13 C12 C11 119.20(18) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
N3 C13 C12 123.89(18) . .
N3 C13 H13A 118.1 . .
C12 C13 H13A 118.1 . .
N3 C14 C15 123.57(18) . .
N3 C14 H14A 118.2 . .
C15 C14 H14A 118.2 . .
C14 C15 C11 119.79(17) . .
C14 C15 H15A 120.1 . .
C11 C15 H15A 120.1 . .
C17 C16 C21 116.65(16) . .
C17 C16 C8 121.89(16) . .
C21 C16 C8 121.46(16) . .
C18 C17 C16 121.98(17) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C19 121.01(17) . .
C17 C18 H18A 119.5 . .
C19 C18 H18A 119.5 . .
N4 C19 C20 121.22(17) . .
N4 C19 C18 121.34(17) . .
C20 C19 C18 117.44(16) . .
C21 C20 C19 121.01(17) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C16 121.87(17) . .
C20 C21 H21A 119.1 . .
C16 C21 H21A 119.1 . .
C23 C22 C27 120.0 . .
C23 C22 N4 115.3(6) . .
C27 C22 N4 124.7(6) . .
C24 C23 C22 120.0 . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25A 120.0 . .
C26 C25 H25A 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C22 120.0 . .
C26 C27 H27A 120.0 . .
C22 C27 H27A 120.0 . .
C23' C22' C27' 120.0 . .
C23' C22' N4 121.5(5) . .
C27' C22' N4 118.3(5) . .
C22' C23' C24' 120.0 . .
C22' C23' H23B 120.0 . .
C24' C23' H23B 120.0 . .
C23' C24' C25' 120.0 . .
C23' C24' H24B 120.0 . .
C25' C24' H24B 120.0 . .
C26' C25' C24' 120.0 . .
C26' C25' H25B 120.0 . .
C24' C25' H25B 120.0 . .
C25' C26' C27' 120.0 . .
C25' C26' H26B 120.0 . .
C27' C26' H26B 120.0 . .
C26' C27' C22' 120.0 . .
C26' C27' H27B 120.0 . .
C22' C27' H27B 120.0 . .
C29 C28 C33 118.3(2) . .
C29 C28 N4 119.9(2) . .
C33 C28 N4 121.73(19) . .
C28 C29 C30 119.7(3) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C31 C30 C29 120.5(3) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C32 C33 C28 120.7(2) . .
C32 C33 H33A 119.6 . .
C28 C33 H33A 119.6 . .
C30 C31 C32 120.1(3) . .
C30 C31 H31A 119.9 . .
C32 C31 H31A 119.9 . .
C31 C32 C33 120.6(3) . .
C31 C32 H32A 119.7 . .
C33 C32 H32A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.2528(14) 3_576
Fe1 N1 2.2528(14) .
Fe1 N3 2.2960(14) 4_576
Fe1 N3 2.2960(14) 2
Fe1 Cl1 2.3963(5) 3_576
Fe1 Cl1 2.3963(5) .
N1 C1 1.326(3) .
N1 C5 1.329(2) .
N2 C6 1.340(2) .
N2 C10 1.344(2) .
N3 C13 1.329(3) .
N3 C14 1.342(2) .
N3 Fe1 2.2959(14) 2_545
N4 C19 1.389(2) .
N4 C22' 1.394(5) .
N4 C28 1.433(3) .
N4 C22 1.461(6) .
C1 C2 1.377(3) .
C1 H1A 0.9300 .
C2 C3 1.375(3) .
C2 H2B 0.9300 .
C3 C4 1.382(3) .
C3 C6 1.484(2) .
C4 C5 1.378(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.389(2) .
C7 C8 1.396(2) .
C7 H7A 0.9300 .
C8 C9 1.395(3) .
C8 C16 1.475(2) .
C9 C10 1.387(2) .
C9 H9A 0.9300 .
C10 C11 1.484(2) .
C11 C15 1.378(3) .
C11 C12 1.386(3) .
C12 C13 1.384(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.374(3) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.395(3) .
C16 C21 1.396(2) .
C17 C18 1.377(3) .
C17 H17A 0.9300 .
C18 C19 1.398(3) .
C18 H18A 0.9300 .
C19 C20 1.396(3) .
C20 C21 1.380(3) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C23 C24 1.3900 .
C23 H23A 0.9300 .
C24 C25 1.3900 .
C24 H24A 0.9300 .
C25 C26 1.3900 .
C25 H25A 0.9300 .
C26 C27 1.3900 .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C22' C23' 1.3900 .
C22' C27' 1.3900 .
C23' C24' 1.3900 .
C23' H23B 0.9300 .
C24' C25' 1.3900 .
C24' H24B 0.9300 .
C25' C26' 1.3900 .
C25' H25B 0.9300 .
C26' C27' 1.3900 .
C26' H26B 0.9300 .
C27' H27B 0.9300 .
C28 C29 1.366(3) .
C28 C33 1.387(3) .
C29 C30 1.411(4) .
C29 H29A 0.9300 .
C30 C31 1.346(5) .
C30 H30A 0.9300 .
C33 C32 1.378(3) .
C33 H33A 0.9300 .
C31 C32 1.346(4) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A Cl1 0.93 2.96 3.431(2) 112.6 3_576
C5 H5A Cl1 0.93 2.97 3.423(2) 111.6 .
C13 H13A Cl1 0.93 2.78 3.376(2) 122.8 4_675
C14 H14A Cl1 0.93 2.65 3.267(2) 124.8 2_545
C27 H27A Cl1 0.93 2.94 3.583(9) 127.0 1_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C5 N1 C1 C2 3.3(3) .
Fe1 N1 C1 C2 -175.59(19) .
N1 C1 C2 C3 -1.9(4) .
C1 C2 C3 C4 -1.7(3) .
C1 C2 C3 C6 -179.9(2) .
C2 C3 C4 C5 3.6(3) .
C6 C3 C4 C5 -178.0(2) .
C1 N1 C5 C4 -1.2(3) .
Fe1 N1 C5 C4 177.78(18) .
C3 C4 C5 N1 -2.3(4) .
C10 N2 C6 C7 0.3(3) .
C10 N2 C6 C3 179.45(16) .
C2 C3 C6 N2 136.7(2) .
C4 C3 C6 N2 -41.5(3) .
C2 C3 C6 C7 -44.1(3) .
C4 C3 C6 C7 137.6(2) .
N2 C6 C7 C8 -0.3(3) .
C3 C6 C7 C8 -179.36(17) .
C6 C7 C8 C9 0.3(3) .
C6 C7 C8 C16 -179.58(17) .
C7 C8 C9 C10 -0.3(3) .
C16 C8 C9 C10 179.52(17) .
C6 N2 C10 C9 -0.4(3) .
C6 N2 C10 C11 176.94(16) .
C8 C9 C10 N2 0.4(3) .
C8 C9 C10 C11 -176.69(17) .
N2 C10 C11 C15 -36.8(2) .
C9 C10 C11 C15 140.5(2) .
N2 C10 C11 C12 143.22(18) .
C9 C10 C11 C12 -39.5(3) .
C15 C11 C12 C13 -0.3(3) .
C10 C11 C12 C13 179.71(18) .
C14 N3 C13 C12 0.6(3) .
Fe1 N3 C13 C12 -175.41(16) 2_545
C11 C12 C13 N3 -1.3(3) .
C13 N3 C14 C15 1.8(3) .
Fe1 N3 C14 C15 177.95(17) 2_545
N3 C14 C15 C11 -3.4(3) .
C12 C11 C15 C14 2.5(3) .
C10 C11 C15 C14 -177.51(18) .
C9 C8 C16 C17 -148.2(2) .
C7 C8 C16 C17 31.7(3) .
C9 C8 C16 C21 32.5(3) .
C7 C8 C16 C21 -147.62(19) .
C21 C16 C17 C18 0.5(3) .
C8 C16 C17 C18 -178.84(19) .
C16 C17 C18 C19 1.6(3) .
C22' N4 C19 C20 -0.7(5) .
C28 N4 C19 C20 170.33(19) .
C22 N4 C19 C20 -2.2(5) .
C22' N4 C19 C18 178.9(4) .
C28 N4 C19 C18 -10.1(3) .
C22 N4 C19 C18 177.4(4) .
C17 C18 C19 N4 178.3(2) .
C17 C18 C19 C20 -2.1(3) .
N4 C19 C20 C21 -179.78(19) .
C18 C19 C20 C21 0.6(3) .
C19 C20 C21 C16 1.4(3) .
C17 C16 C21 C20 -2.0(3) .
C8 C16 C21 C20 177.36(18) .
C19 N4 C22 C23 95.7(9) .
C28 N4 C22 C23 -77.2(9) .
C19 N4 C22 C27 -83.3(9) .
C28 N4 C22 C27 103.8(8) .
C27 C22 C23 C24 0.0 .
N4 C22 C23 C24 -179.0(6) .
C22 C23 C24 C25 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 C22 0.0 .
C23 C22 C27 C26 0.0 .
N4 C22 C27 C26 178.9(7) .
C19 N4 C22' C23' 119.5(7) .
C28 N4 C22' C23' -52.1(8) .
C19 N4 C22' C27' -65.0(6) .
C28 N4 C22' C27' 123.4(5) .
C27' C22' C23' C24' 0.0 .
N4 C22' C23' C24' 175.4(6) .
C22' C23' C24' C25' 0.0 .
C23' C24' C25' C26' 0.0 .
C24' C25' C26' C27' 0.0 .
C25' C26' C27' C22' 0.0 .
C23' C22' C27' C26' 0.0 .
N4 C22' C27' C26' -175.5(6) .
C19 N4 C28 C29 126.3(3) .
C22' N4 C28 C29 -62.1(5) .
C22 N4 C28 C29 -61.0(5) .
C19 N4 C28 C33 -58.1(3) .
C22' N4 C28 C33 113.5(4) .
C22 N4 C28 C33 114.6(4) .
C33 C28 C29 C30 0.7(4) .
N4 C28 C29 C30 176.4(3) .
C28 C29 C30 C31 -0.2(5) .
C29 C28 C33 C32 -2.0(4) .
N4 C28 C33 C32 -177.7(2) .
C29 C30 C31 C32 1.0(5) .
C30 C31 C32 C33 -2.3(5) .
C28 C33 C32 C31 2.8(4) .
