#------------------------------------------------------------------------------
#$Date: 2016-12-08 03:55:50 +0200 (Thu, 08 Dec 2016) $
#$Revision: 188998 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/68/4086806.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_4086806
loop_
_publ_author_name
'Raya-Barón, Álvaro'
'Ortuño, Manuel A.'
'Oña-Burgos, Pascual'
'Rodríguez-Diéguez, Antonio'
'Langer, Robert'
'Cramer, Christopher J.'
'Kuzu, Istemi'
'Fernández, Ignacio'
_publ_section_title
;
 Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic
 Amide-Based Iron Precatalyst
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.6b00765
_journal_year                    2016
_chemical_formula_moiety         'C40.50 H27 Cl Fe N4 O4'
_chemical_formula_sum            'C40.5 H27 Cl Fe N4 O4'
_chemical_formula_weight         724.96
_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   'calculated positions'
_atom_sites_solution_primary     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.03(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.144(1)
_cell_length_b                   22.421(1)
_cell_length_c                   12.280(1)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.82
_cell_volume                     3179.4(4)
_computing_cell_refinement       'IPDS 2T (Stoe)'
_computing_data_collection       'IPDS 2T (Stoe)'
_computing_data_reduction        'IPDS 2T (Stoe)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'IPDS 2T (Stoe)'
_diffrn_measurement_method       'IPDS 2T (Stoe)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16645
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.902
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red32/X-area (Stoe)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plates
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0300
_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)+(0.0380P)²+1.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             6130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00765_si_003.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C40.50 H27 Cl Fe N4 O4'
_cod_database_code               4086806
_shelx_shelxl_version_number     2014/7
_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.
;
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
Fe1 Fe 0.12455(2) 0.13026(2) 0.20633(2) 0.01908(8) Uani 1 1 d . . .
O1 O 0.11860(10) 0.05737(5) 0.29706(9) 0.0224(2) Uani 1 1 d . . .
O2 O 0.28336(11) -0.02447(6) 0.73029(10) 0.0344(3) Uani 1 1 d . . .
N1 N 0.24057(12) 0.16208(6) 0.35871(11) 0.0211(3) Uani 1 1 d . . .
N2 N 0.16443(12) 0.21808(6) 0.15424(11) 0.0224(3) Uani 1 1 d . . .
C1 C 0.15740(13) 0.04277(7) 0.40147(13) 0.0192(3) Uani 1 1 d . . .
C2 C 0.11199(14) -0.01355(7) 0.43322(13) 0.0205(3) Uani 1 1 d . . .
C3 C 0.02145(14) -0.04336(7) 0.35224(14) 0.0227(3) Uani 1 1 d . . .
H31 H -0.0089 -0.0277 0.2770 0.0346(11) Uiso 1 1 calc R U .
C4 C -0.02385(15) -0.09538(8) 0.38104(15) 0.0265(4) Uani 1 1 d . . .
H41 H -0.0854 -0.1151 0.3256 0.0346(11) Uiso 1 1 calc R U .
C5 C 0.02007(16) -0.11919(8) 0.49080(16) 0.0285(4) Uani 1 1 d . . .
H51 H -0.0107 -0.1553 0.5098 0.0346(11) Uiso 1 1 calc R U .
C6 C 0.10876(15) -0.09006(8) 0.57194(15) 0.0267(4) Uani 1 1 d . . .
H61 H 0.1387 -0.1060 0.6470 0.0346(11) Uiso 1 1 calc R U .
C7 C 0.15424(14) -0.03739(8) 0.54381(14) 0.0227(3) Uani 1 1 d . . .
C8 C 0.24388(14) -0.00450(8) 0.63280(14) 0.0244(4) Uani 1 1 d . . .
C9 C 0.28128(14) 0.05441(8) 0.60124(13) 0.0223(3) Uani 1 1 d . . .
C10 C 0.35767(14) 0.08633(8) 0.68855(14) 0.0256(4) Uani 1 1 d . . .
H101 H 0.3856 0.0698 0.7633 0.0346(11) Uiso 1 1 calc R U .
C11 C 0.39366(15) 0.14279(8) 0.66672(14) 0.0274(4) Uani 1 1 d . . .
H111 H 0.4460 0.1647 0.7270 0.0346(11) Uiso 1 1 calc R U .
C12 C 0.35458(15) 0.16701(8) 0.55948(14) 0.0266(4) Uani 1 1 d . . .
H121 H 0.3804 0.2058 0.5478 0.0346(11) Uiso 1 1 calc R U .
C13 C 0.27611(13) 0.13655(7) 0.46344(13) 0.0210(3) Uani 1 1 d . . .
C14 C 0.23886(13) 0.07782(7) 0.48698(13) 0.0202(3) Uani 1 1 d . . .
C15 C 0.28766(15) 0.22119(8) 0.35219(15) 0.0266(4) Uani 1 1 d . . .
H151 H 0.3732 0.2185 0.3752 0.0346(11) Uiso 1 1 calc R U .
H152 H 0.2671 0.2478 0.4073 0.0346(11) Uiso 1 1 calc R U .
C16 C 0.24439(14) 0.24838(7) 0.23501(14) 0.0239(3) Uani 1 1 d . . .
C17 C 0.28507(16) 0.30359(8) 0.21312(16) 0.0299(4) Uani 1 1 d . . .
H171 H 0.3427 0.3239 0.2716 0.0346(11) Uiso 1 1 calc R U .
C18 C 0.24115(16) 0.32853(8) 0.10587(16) 0.0315(4) Uani 1 1 d . . .
H181 H 0.2680 0.3662 0.0893 0.0346(11) Uiso 1 1 calc R U .
C19 C 0.15679(17) 0.29755(8) 0.02220(15) 0.0309(4) Uani 1 1 d . . .
H191 H 0.1241 0.3138 -0.0523 0.0346(11) Uiso 1 1 calc R U .
C20 C 0.12175(16) 0.24268(8) 0.04983(14) 0.0273(4) Uani 1 1 d . . .
H201 H 0.0649 0.2213 -0.0075 0.0346(11) Uiso 1 1 calc R U .
O3 O -0.02577(10) 0.16225(5) 0.21310(9) 0.0231(2) Uani 1 1 d . . .
O4 O -0.47219(11) 0.17322(7) -0.05194(11) 0.0391(3) Uani 1 1 d . . .
N3 N 0.03083(12) 0.10101(6) 0.04259(11) 0.0219(3) Uani 1 1 d . . .
N4 N 0.26158(12) 0.09764(6) 0.14244(12) 0.0241(3) Uani 1 1 d . . .
C21 C -0.12840(14) 0.16366(7) 0.14497(13) 0.0215(3) Uani 1 1 d . . .
C22 C -0.21198(14) 0.19961(7) 0.18287(14) 0.0231(3) Uani 1 1 d . . .
C23 C -0.17278(16) 0.23294(8) 0.28386(14) 0.0258(4) Uani 1 1 d . . .
H231 H -0.0933 0.2319 0.3279 0.0346(11) Uiso 1 1 calc R U .
C24 C -0.24945(17) 0.26743(8) 0.31979(16) 0.0310(4) Uani 1 1 d . . .
H241 H -0.2222 0.2905 0.3878 0.0346(11) Uiso 1 1 calc R U .
C25 C -0.36663(17) 0.26845(9) 0.25638(17) 0.0346(4) Uani 1 1 d . . .
H251 H -0.4193 0.2914 0.2824 0.0346(11) Uiso 1 1 calc R U .
C26 C -0.40641(16) 0.23634(9) 0.15618(16) 0.0331(4) Uani 1 1 d . . .
H261 H -0.4862 0.2374 0.1130 0.0346(11) Uiso 1 1 calc R U .
C27 C -0.32933(15) 0.20218(8) 0.11804(15) 0.0269(4) Uani 1 1 d . . .
C28 C -0.37076(15) 0.16904(8) 0.00926(15) 0.0297(4) Uani 1 1 d . . .
C29 C -0.28608(15) 0.13174(8) -0.02518(14) 0.0265(4) Uani 1 1 d . . .
C30 C -0.32899(16) 0.09725(9) -0.12224(15) 0.0318(4) Uani 1 1 d . . .
H301 H -0.4096 0.0972 -0.1624 0.0346(11) Uiso 1 1 calc R U .
C31 C -0.25383(17) 0.06253(8) -0.16108(15) 0.0322(4) Uani 1 1 d . . .
H311 H -0.2841 0.0376 -0.2260 0.0346(11) Uiso 1 1 calc R U .
C32 C -0.13719(16) 0.06379(8) -0.10726(14) 0.0277(4) Uani 1 1 d . . .
H321 H -0.0883 0.0406 -0.1378 0.0346(11) Uiso 1 1 calc R U .
C33 C -0.08504(15) 0.09889(7) -0.00590(13) 0.0223(3) Uani 1 1 d . . .
C34 C -0.16498(14) 0.13184(7) 0.03846(14) 0.0226(3) Uani 1 1 d . . .
C35 C 0.09830(15) 0.07278(8) -0.02296(14) 0.0252(4) Uani 1 1 d . . .
H351 H 0.0791 0.0919 -0.0992 0.0346(11) Uiso 1 1 calc R U .
H352 H 0.0762 0.0302 -0.0348 0.0346(11) Uiso 1 1 calc R U .
C36 C 0.22667(16) 0.07704(7) 0.03486(14) 0.0251(4) Uani 1 1 d . . .
C37 C 0.30488(17) 0.05926(8) -0.02080(16) 0.0327(4) Uani 1 1 d . . .
H371 H 0.2781 0.0448 -0.0972 0.0346(11) Uiso 1 1 calc R U .
C38 C 0.42156(18) 0.06285(9) 0.03626(18) 0.0372(4) Uani 1 1 d . . .
H381 H 0.4763 0.0515 -0.0008 0.0346(11) Uiso 1 1 calc R U .
C39 C 0.45845(17) 0.08318(9) 0.14796(18) 0.0367(4) Uani 1 1 d . . .
H391 H 0.5386 0.0853 0.1894 0.0346(11) Uiso 1 1 calc R U .
C40 C 0.37606(16) 0.10032(8) 0.19772(16) 0.0308(4) Uani 1 1 d . . .
H401 H 0.4011 0.1146 0.2743 0.0346(11) Uiso 1 1 calc R U .
C41 C -0.4624(3) -0.00539(17) -0.4250(3) 0.0312(8) Uani 0.5 1 d . . P
H411 H -0.4875 0.0083 -0.3625 0.0346(11) Uiso 0.5 1 d R U P
H412 H -0.3887 -0.0245 -0.3927 0.0346(11) Uiso 0.5 1 d R U P
Cl1 Cl -0.44267(5) 0.05696(2) -0.50301(5) 0.04731(14) Uani 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 0.0033 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'
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'
Fe Fe 0.3463 0.8444 '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'
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
O3 Fe1 O1 94.59(5) . .
O3 Fe1 N3 85.39(5) . .
O1 Fe1 N3 100.24(5) . .
O3 Fe1 N1 102.29(5) . .
O1 Fe1 N1 84.85(5) . .
N3 Fe1 N1 170.50(5) . .
O3 Fe1 N2 88.65(5) . .
O1 Fe1 N2 163.55(5) . .
N3 Fe1 N2 96.09(5) . .
N1 Fe1 N2 78.70(5) . .
O3 Fe1 N4 162.21(5) . .
O1 Fe1 N4 95.17(5) . .
N3 Fe1 N4 78.26(5) . .
N1 Fe1 N4 93.37(5) . .
N2 Fe1 N4 86.18(5) . .
C1 O1 Fe1 135.47(11) . .
C13 N1 C15 115.02(13) . .
C13 N1 Fe1 129.53(11) . .
C15 N1 Fe1 115.42(10) . .
C16 N2 C20 118.41(15) . .
C16 N2 Fe1 114.76(11) . .
C20 N2 Fe1 126.74(12) . .
O1 C1 C14 123.83(15) . .
O1 C1 C2 115.87(14) . .
C14 C1 C2 120.29(14) . .
C7 C2 C3 118.49(15) . .
C7 C2 C1 121.82(15) . .
C3 C2 C1 119.65(14) . .
C4 C3 C2 120.51(16) . .
C4 C3 H31 119.7 . .
C2 C3 H31 119.7 . .
C3 C4 C5 120.51(16) . .
C3 C4 H41 119.7 . .
C5 C4 H41 119.7 . .
C6 C5 C4 119.68(16) . .
C6 C5 H51 120.2 . .
C4 C5 H51 120.2 . .
C5 C6 C7 120.13(16) . .
C5 C6 H61 119.9 . .
C7 C6 H61 119.9 . .
C6 C7 C2 120.66(16) . .
C6 C7 C8 119.84(15) . .
C2 C7 C8 119.42(15) . .
O2 C8 C7 120.97(16) . .
O2 C8 C9 121.29(16) . .
C7 C8 C9 117.70(14) . .
C10 C9 C14 121.38(16) . .
C10 C9 C8 116.37(15) . .
C14 C9 C8 122.24(15) . .
C9 C10 C11 119.82(15) . .
C9 C10 H101 120.1 . .
C11 C10 H101 120.1 . .
C12 C11 C10 120.72(16) . .
C12 C11 H111 119.6 . .
C10 C11 H111 119.6 . .
C11 C12 C13 123.07(17) . .
C11 C12 H121 118.5 . .
C13 C12 H121 118.5 . .
N1 C13 C12 120.99(15) . .
N1 C13 C14 123.16(14) . .
C12 C13 C14 115.85(14) . .
C1 C14 C9 118.21(15) . .
C1 C14 C13 122.61(14) . .
C9 C14 C13 119.14(14) . .
N1 C15 C16 113.32(14) . .
N1 C15 H151 108.9 . .
C16 C15 H151 108.9 . .
N1 C15 H152 108.9 . .
C16 C15 H152 108.9 . .
H151 C15 H152 107.7 . .
N2 C16 C17 121.91(16) . .
N2 C16 C15 117.57(15) . .
C17 C16 C15 120.51(15) . .
C18 C17 C16 119.41(17) . .
C18 C17 H171 120.3 . .
C16 C17 H171 120.3 . .
C17 C18 C19 118.82(17) . .
C17 C18 H181 120.6 . .
C19 C18 H181 120.6 . .
C20 C19 C18 118.47(16) . .
C20 C19 H191 120.8 . .
C18 C19 H191 120.8 . .
N2 C20 C19 122.97(17) . .
N2 C20 H201 118.5 . .
C19 C20 H201 118.5 . .
C21 O3 Fe1 135.18(11) . .
C33 N3 C35 115.38(13) . .
C33 N3 Fe1 128.33(11) . .
C35 N3 Fe1 115.86(10) . .
C36 N4 C40 118.37(15) . .
C36 N4 Fe1 115.36(11) . .
C40 N4 Fe1 126.09(12) . .
O3 C21 C34 123.56(15) . .
O3 C21 C22 115.83(14) . .
C34 C21 C22 120.59(14) . .
C23 C22 C27 119.25(16) . .
C23 C22 C21 119.44(15) . .
C27 C22 C21 121.29(15) . .
C24 C23 C22 120.22(17) . .
C24 C23 H231 119.9 . .
C22 C23 H231 119.9 . .
C23 C24 C25 120.14(18) . .
C23 C24 H241 119.9 . .
C25 C24 H241 119.9 . .
C26 C25 C24 120.34(18) . .
C26 C25 H251 119.8 . .
C24 C25 H251 119.8 . .
C25 C26 C27 119.97(17) . .
C25 C26 H261 120.0 . .
C27 C26 H261 120.0 . .
C26 C27 C22 120.04(17) . .
C26 C27 C28 120.24(16) . .
C22 C27 C28 119.72(16) . .
O4 C28 C27 120.72(18) . .
O4 C28 C29 121.26(17) . .
C27 C28 C29 118.01(15) . .
C30 C29 C34 121.34(17) . .
C30 C29 C28 116.86(16) . .
C34 C29 C28 121.80(16) . .
C29 C30 C31 119.80(17) . .
C29 C30 H301 120.1 . .
C31 C30 H301 120.1 . .
C32 C31 C30 120.98(16) . .
C32 C31 H311 119.5 . .
C30 C31 H311 119.5 . .
C31 C32 C33 122.78(17) . .
C31 C32 H321 118.6 . .
C33 C32 H321 118.6 . .
N3 C33 C32 121.30(16) . .
N3 C33 C34 122.91(14) . .
C32 C33 C34 115.78(15) . .
C21 C34 C29 118.23(16) . .
C21 C34 C33 122.71(15) . .
C29 C34 C33 119.05(15) . .
N3 C35 C36 112.91(13) . .
N3 C35 H351 109.0 . .
C36 C35 H351 109.0 . .
N3 C35 H352 109.0 . .
C36 C35 H352 109.0 . .
H351 C35 H352 107.8 . .
N4 C36 C37 121.92(17) . .
N4 C36 C35 116.98(15) . .
C37 C36 C35 121.10(16) . .
C38 C37 C36 119.09(18) . .
C38 C37 H371 120.5 . .
C36 C37 H371 120.5 . .
C37 C38 C39 119.44(18) . .
C37 C38 H381 120.3 . .
C39 C38 H381 120.3 . .
C40 C39 C38 118.36(18) . .
C40 C39 H391 120.8 . .
C38 C39 H391 120.8 . .
N4 C40 C39 122.81(18) . .
N4 C40 H401 118.6 . .
C39 C40 H401 118.6 . .
Cl1 C41 Cl1 116.7(2) 3_454 .
Cl1 C41 C41 60.38(19) 3_454 3_454
Cl1 C41 C41 56.4(2) . 3_454
Cl1 C41 H411 107.8 3_454 .
Cl1 C41 H411 108.2 . .
C41 C41 H411 126.1 3_454 .
Cl1 C41 H412 108.1 3_454 .
Cl1 C41 H412 108.3 . .
C41 C41 H412 126.5 3_454 .
H411 C41 H412 107.3 . .
C41 Cl1 C41 63.3(2) 3_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O3 1.9869(12) .
Fe1 O1 1.9918(11) .
Fe1 N3 2.0861(13) .
Fe1 N1 2.0888(13) .
Fe1 N2 2.1708(14) .
Fe1 N4 2.1744(14) .
O1 C1 1.2646(19) .
O2 C8 1.228(2) .
N1 C13 1.351(2) .
N1 C15 1.455(2) .
N2 C16 1.339(2) .
N2 C20 1.344(2) .
C1 C14 1.434(2) .
C1 C2 1.478(2) .
C2 C7 1.401(2) .
C2 C3 1.403(2) .
C3 C4 1.381(2) .
C3 H31 0.9500 .
C4 C5 1.393(3) .
C4 H41 0.9500 .
C5 C6 1.384(3) .
C5 H51 0.9500 .
C6 C7 1.392(2) .
C6 H61 0.9500 .
C7 C8 1.479(2) .
C8 C9 1.487(2) .
C9 C10 1.381(2) .
C9 C14 1.436(2) .
C10 C11 1.392(3) .
C10 H101 0.9500 .
C11 C12 1.367(2) .
C11 H111 0.9500 .
C12 C13 1.439(2) .
C12 H121 0.9500 .
C13 C14 1.450(2) .
C15 C16 1.500(2) .
C15 H151 0.9900 .
C15 H152 0.9900 .
C16 C17 1.390(2) .
C17 C18 1.377(3) .
C17 H171 0.9500 .
C18 C19 1.391(3) .
C18 H181 0.9500 .
C19 C20 1.378(3) .
C19 H191 0.9500 .
C20 H201 0.9500 .
O3 C21 1.2684(19) .
O4 C28 1.232(2) .
N3 C33 1.348(2) .
N3 C35 1.459(2) .
N4 C36 1.338(2) .
N4 C40 1.346(2) .
C21 C34 1.434(2) .
C21 C22 1.480(2) .
C22 C23 1.399(2) .
C22 C27 1.402(2) .
C23 C24 1.383(3) .
C23 H231 0.9500 .
C24 C25 1.395(3) .
C24 H241 0.9500 .
C25 C26 1.378(3) .
C25 H251 0.9500 .
C26 C27 1.398(3) .
C26 H261 0.9500 .
C27 C28 1.474(3) .
C28 C29 1.485(3) .
C29 C30 1.380(3) .
C29 C34 1.436(2) .
C30 C31 1.391(3) .
C30 H301 0.9500 .
C31 C32 1.365(3) .
C31 H311 0.9500 .
C32 C33 1.443(2) .
C32 H321 0.9500 .
C33 C34 1.453(2) .
C35 C36 1.503(2) .
C35 H351 0.9900 .
C35 H352 0.9900 .
C36 C37 1.389(3) .
C37 C38 1.375(3) .
C37 H371 0.9500 .
C38 C39 1.382(3) .
C38 H381 0.9500 .
C39 C40 1.379(3) .
C39 H391 0.9500 .
C40 H401 0.9500 .
C41 Cl1 1.678(3) 3_454
C41 Cl1 1.752(4) .
C41 C41 1.801(7) 3_454
C41 H411 0.9600 .
C41 H412 0.9600 .
Cl1 C41 1.678(3) 3_454
