#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/02/4310284.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_4310284
loop_
_publ_author_name
'Galina S. Matouzenko'
'Azzedine Bousseksou'
'Serguei A. Borshch'
'Monique Perrin'
'Samir Zein'
'Lionel Salmon'
'Gabor Molnar'
'Sylvain Lecocq'
_publ_contact_author_address
;
E.N.S.
;
_publ_contact_author_name        'Mme MATOUZENKO'
_publ_section_title
;
 Cooperative Spin Crossover and Order-Disorder Phenomena in a Mononuclear
 Compound [Fe(DAPP)(abpt)](ClO4)2 [DAPP =
 [Bis(3-aminopropyl)(2-pyridylmethyl)amine], abpt =
 4-Amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              227
_journal_page_last               236
_journal_paper_doi               10.1021/ic034450e
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C24 H32 Cl2 Fe N10 O8 '
_chemical_formula_sum            'C24 H32 Cl2 Fe N10 O8'
_chemical_formula_weight         715.335
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 101.070(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5113(5)
_cell_length_b                   27.216(2)
_cell_length_c                   11.4755(6)
_cell_measurement_reflns_used    76269
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2915.3(3)
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25221
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         27.74
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.875
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0648P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                3740
_reflns_number_total             6463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034450esi20031024_010401.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C24 H32 Cl2 Fe N10 O8 '
_cod_database_code               4310284
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,+Y+ 1/2,-Z+ 1/2'
'+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25976(6) 0.13284(2) 0.93948(5) 0.02619(19) Uani 1 d . . .
N1 N 0.4570(3) 0.12675(12) 1.0534(3) 0.0275(8) Uani 1 d . . .
N2 N 0.1646(3) 0.17021(12) 1.0576(3) 0.0316(8) Uani 1 d . . .
H2A H 0.1243 0.1976 1.0177 0.038 Uiso 1 calc R . .
H2B H 0.0894 0.1508 1.0695 0.038 Uiso 1 calc R . .
N3 N 0.1859(3) 0.06764(12) 0.9885(3) 0.0321(8) Uani 1 d . . .
H3A H 0.1484 0.0731 1.0555 0.038 Uiso 1 calc R . .
H3B H 0.1111 0.0582 0.9294 0.038 Uiso 1 calc R . .
N4 N 0.3400(3) 0.19593(11) 0.8971(3) 0.0282(8) Uani 1 d . . .
N5 N 0.0790(4) 0.14020(12) 0.8143(3) 0.0318(8) Uani 1 d . . .
N6 N 0.3259(3) 0.10219(11) 0.8027(3) 0.0263(8) Uani 1 d . . .
N60 N 0.2967(3) 0.09186(12) 0.6108(3) 0.0287(8) Uani 1 d . . .
N61 N 0.4508(3) 0.08323(12) 0.7792(3) 0.0284(8) Uani 1 d . . .
N63 N 0.5227(4) 0.06272(13) 0.4831(3) 0.0371(9) Uani 1 d . . .
N600 N 0.2281(4) 0.09187(14) 0.4909(3) 0.0368(9) Uani 1 d . . .
H60A H 0.1393 0.1024 0.4706 0.044 Uiso 1 calc R . .
H60B H 0.2740 0.0813 0.4360 0.044 Uiso 1 calc R . .
C20 C 0.4690(4) 0.14713(16) 1.1775(4) 0.0325(10) Uani 1 d . . .
H20A H 0.5719 0.1513 1.2123 0.039 Uiso 1 calc R . .
H20B H 0.4301 0.1224 1.2261 0.039 Uiso 1 calc R . .
C21 C 0.3936(4) 0.19566(15) 1.1880(4) 0.0337(10) Uani 1 d . . .
H21A H 0.4337 0.2111 1.2653 0.040 Uiso 1 calc R . .
H21B H 0.4104 0.2182 1.1242 0.040 Uiso 1 calc R . .
C22 C 0.2354(4) 0.18787(17) 1.1783(4) 0.0389(11) Uani 1 d . . .
H22A H 0.2195 0.1635 1.2385 0.047 Uiso 1 calc R . .
H22B H 0.1906 0.2192 1.1958 0.047 Uiso 1 calc R . .
C30 C 0.2856(4) 0.02544(15) 1.0133(4) 0.0331(10) Uani 1 d . . .
H30A H 0.3186 0.0160 0.9398 0.040 Uiso 1 calc R . .
H30B H 0.2349 -0.0030 1.0398 0.040 Uiso 1 calc R . .
C31 C 0.4150(4) 0.03865(15) 1.1096(4) 0.0306(10) Uani 1 d . . .
H31A H 0.3805 0.0523 1.1790 0.037 Uiso 1 calc R . .
H31B H 0.4694 0.0083 1.1357 0.037 Uiso 1 calc R . .
C32 C 0.5145(4) 0.07551(15) 1.0688(4) 0.0316(10) Uani 1 d . . .
H32A H 0.6057 0.0761 1.1274 0.038 Uiso 1 calc R . .
H32B H 0.5363 0.0642 0.9922 0.038 Uiso 1 calc R . .
C40 C 0.2688(4) 0.23441(15) 0.8411(4) 0.0305(10) Uani 1 d . . .
H40 H 0.1687 0.2313 0.8121 0.037 Uiso 1 calc R . .
C41 C 0.3341(4) 0.27811(16) 0.8236(4) 0.0334(10) Uani 1 d . . .
H41 H 0.2799 0.3046 0.7842 0.040 Uiso 1 calc R . .
C42 C 0.4793(5) 0.28281(16) 0.8642(4) 0.0356(11) Uani 1 d . . .
H42 H 0.5266 0.3128 0.8538 0.043 Uiso 1 calc R . .
C43 C 0.5556(4) 0.24349(15) 0.9203(4) 0.0339(10) Uani 1 d . . .
H43 H 0.6561 0.2458 0.9478 0.041 Uiso 1 calc R . .
C44 C 0.4836(4) 0.20084(14) 0.9356(3) 0.0275(9) Uani 1 d . . .
C45 C 0.5551(4) 0.15585(15) 0.9929(4) 0.0308(10) Uani 1 d . . .
H45A H 0.6410 0.1655 1.0517 0.037 Uiso 1 calc R . .
H45B H 0.5869 0.1352 0.9319 0.037 Uiso 1 calc R . .
C50 C -0.0496(4) 0.15806(15) 0.8259(4) 0.0346(10) Uani 1 d . . .
H50 H -0.0639 0.1659 0.9035 0.041 Uiso 1 calc R . .
C51 C -0.1618(4) 0.16567(16) 0.7319(4) 0.0376(11) Uani 1 d . . .
H51 H -0.2501 0.1787 0.7450 0.045 Uiso 1 calc R . .
C52 C -0.1440(5) 0.15411(17) 0.6197(4) 0.0396(11) Uani 1 d . . .
H52 H -0.2193 0.1597 0.5536 0.047 Uiso 1 calc R . .
C53 C -0.0149(4) 0.13422(15) 0.6029(4) 0.0346(10) Uani 1 d . . .
H53 H -0.0015 0.1254 0.5257 0.042 Uiso 1 calc R . .
C54 C 0.0942(4) 0.12746(15) 0.7008(4) 0.0299(10) Uani 1 d . . .
C60 C 0.2339(4) 0.10741(14) 0.7008(4) 0.0274(9) Uani 1 d . . .
C61 C 0.4333(5) 0.07797(14) 0.6631(4) 0.0308(10) Uani 1 d . . .
C62 C 0.5470(4) 0.06107(15) 0.6025(4) 0.0306(10) Uani 1 d . . .
C64 C 0.6304(5) 0.04859(17) 0.4322(4) 0.0422(11) Uani 1 d . . .
H64 H 0.6150 0.0496 0.3479 0.051 Uiso 1 calc R . .
C65 C 0.7616(5) 0.03277(16) 0.4910(4) 0.0373(11) Uani 1 d . . .
H65 H 0.8342 0.0235 0.4488 0.045 Uiso 1 calc R . .
C66 C 0.7853(5) 0.03067(16) 0.6129(4) 0.0382(11) Uani 1 d . . .
H66 H 0.8744 0.0194 0.6568 0.046 Uiso 1 calc R . .
C67 C 0.6773(4) 0.04518(15) 0.6705(4) 0.0324(10) Uani 1 d . . .
H67 H 0.6913 0.0444 0.7547 0.039 Uiso 1 calc R . .
Cl1 Cl 0.44829(10) 0.21510(4) 0.54333(9) 0.0323(3) Uani 1 d . . .
O11 O 0.3976(3) 0.26392(10) 0.5627(3) 0.0408(8) Uani 1 d . . .
O14 O 0.4825(3) 0.18890(11) 0.6542(3) 0.0393(8) Uani 1 d . . .
O13 O 0.5753(3) 0.21947(12) 0.4927(3) 0.0474(8) Uani 1 d . . .
O12 O 0.3375(3) 0.18932(10) 0.4632(3) 0.0395(8) Uani 1 d . . .
Cl2 Cl 0.94251(11) 0.07216(4) 0.20552(9) 0.0354(3) Uani 1 d . . .
O22 O 0.9021(3) 0.02189(11) 0.2183(3) 0.0481(9) Uani 1 d . . .
O21 O 1.0954(3) 0.07647(13) 0.2362(3) 0.0465(8) Uani 1 d . . .
O23 O 0.8956(3) 0.08756(12) 0.0833(3) 0.0476(8) Uani 1 d . . .
O24 O 0.8775(4) 0.10239(12) 0.2831(3) 0.0545(9) Uani 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'
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'
O O 0.0106 0.0060 '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'
loop_
_diffrn_radiation_wavelength
0.71073
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -12 1 0.038
0 12 -1 0.075
-20 1 6 0.275
20 -1 -6 0.600
-1 7 -6 0.013
1 -7 6 0.035
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
N4 Fe1 N6 88.54(13) . . ?
N4 Fe1 N3 177.38(13) . . ?
N6 Fe1 N3 91.77(14) . . ?
N4 Fe1 N5 93.13(13) . . ?
N6 Fe1 N5 80.54(14) . . ?
N3 Fe1 N5 89.49(13) . . ?
N4 Fe1 N2 88.39(14) . . ?
N6 Fe1 N2 169.73(13) . . ?
N3 Fe1 N2 91.75(14) . . ?
N5 Fe1 N2 89.85(14) . . ?
N4 Fe1 N1 83.09(13) . . ?
N6 Fe1 N1 94.55(13) . . ?
N3 Fe1 N1 94.29(13) . . ?
N5 Fe1 N1 173.91(14) . . ?
N2 Fe1 N1 94.80(13) . . ?
C45 N1 C32 107.6(3) . . ?
C45 N1 C20 107.6(3) . . ?
C32 N1 C20 105.7(3) . . ?
C45 N1 Fe1 103.5(2) . . ?
C32 N1 Fe1 114.5(2) . . ?
C20 N1 Fe1 117.4(2) . . ?
C22 N2 Fe1 126.6(3) . . ?
C22 N2 H2A 105.7 . . ?
Fe1 N2 H2A 105.7 . . ?
C22 N2 H2B 105.7 . . ?
Fe1 N2 H2B 105.7 . . ?
H2A N2 H2B 106.1 . . ?
C30 N3 Fe1 119.3(3) . . ?
C30 N3 H3A 107.5 . . ?
Fe1 N3 H3A 107.5 . . ?
C30 N3 H3B 107.5 . . ?
Fe1 N3 H3B 107.5 . . ?
H3A N3 H3B 107.0 . . ?
C40 N4 C44 117.5(3) . . ?
C40 N4 Fe1 127.8(3) . . ?
C44 N4 Fe1 114.6(2) . . ?
C50 N5 C54 116.5(3) . . ?
C50 N5 Fe1 128.9(3) . . ?
C54 N5 Fe1 114.5(3) . . ?
C60 N6 N61 108.5(3) . . ?
C60 N6 Fe1 113.4(3) . . ?
N61 N6 Fe1 137.2(2) . . ?
C60 N60 C61 105.7(3) . . ?
C60 N60 N600 123.8(3) . . ?
C61 N60 N600 130.5(4) . . ?
C61 N61 N6 107.1(3) . . ?
C64 N63 C62 116.2(4) . . ?
N60 N600 H60A 120.0 . . ?
N60 N600 H60B 120.0 . . ?
H60A N600 H60B 120.0 . . ?
N1 C20 C21 116.2(3) . . ?
N1 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
N1 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C20 110.7(4) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N2 C22 C21 112.3(4) . . ?
N2 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
N2 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
N3 C30 C31 110.7(3) . . ?
N3 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.4(3) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N1 C32 C31 114.7(3) . . ?
N1 C32 H32A 108.6 . . ?
C31 C32 H32A 108.6 . . ?
N1 C32 H32B 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
N4 C40 C41 123.0(4) . . ?
N4 C40 H40 118.5 . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C42 118.9(4) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 119.3(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
N4 C44 C43 122.4(4) . . ?
N4 C44 C45 114.1(3) . . ?
C43 C44 C45 123.6(3) . . ?
C44 C45 N1 111.6(3) . . ?
C44 C45 H45A 109.3 . . ?
N1 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
N1 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
N5 C50 C51 123.9(4) . . ?
N5 C50 H50 118.1 . . ?
C51 C50 H50 118.1 . . ?
C52 C51 C50 119.0(4) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C53 119.5(4) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
N5 C54 C53 122.1(4) . . ?
N5 C54 C60 111.1(3) . . ?
C53 C54 C60 126.8(4) . . ?
N6 C60 N60 109.0(3) . . ?
N6 C60 C54 119.6(4) . . ?
N60 C60 C54 131.4(4) . . ?
N61 C61 N60 109.6(4) . . ?
N61 C61 C62 123.5(4) . . ?
N60 C61 C62 126.9(4) . . ?
N63 C62 C67 122.5(4) . . ?
N63 C62 C61 118.3(4) . . ?
C67 C62 C61 119.2(4) . . ?
N63 C64 C65 125.5(4) . . ?
N63 C64 H64 117.3 . . ?
C65 C64 H64 117.3 . . ?
C64 C65 C66 118.1(4) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 H65 121.0 . . ?
C65 C66 C67 118.9(4) . . ?
C65 C66 H66 120.5 . . ?
C67 C66 H66 120.5 . . ?
C66 C67 C62 118.8(4) . . ?
C66 C67 H67 120.6 . . ?
C62 C67 H67 120.6 . . ?
O14 Cl1 O12 109.63(18) . . ?
O14 Cl1 O13 109.39(18) . . ?
O12 Cl1 O13 110.5(2) . . ?
O14 Cl1 O11 110.18(19) . . ?
O12 Cl1 O11 108.72(17) . . ?
O13 Cl1 O11 108.43(19) . . ?
O21 Cl2 O24 109.7(2) . . ?
O21 Cl2 O22 109.4(2) . . ?
O24 Cl2 O22 109.1(2) . . ?
O21 Cl2 O23 108.85(19) . . ?
O24 Cl2 O23 110.2(2) . . ?
O22 Cl2 O23 109.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N4 1.977(3) . ?
Fe1 N6 1.983(3) . ?
Fe1 N3 2.027(3) . ?
Fe1 N5 2.028(3) . ?
Fe1 N2 2.040(4) . ?
Fe1 N1 2.077(3) . ?
N1 C45 1.494(5) . ?
N1 C32 1.496(5) . ?
N1 C20 1.512(5) . ?
N2 C22 1.499(5) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
N3 C30 1.482(5) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
N4 C40 1.342(5) . ?
N4 C44 1.359(5) . ?
N5 C50 1.346(5) . ?
N5 C54 1.381(6) . ?
N6 C60 1.327(5) . ?
N6 N61 1.368(4) . ?
N60 C60 1.356(5) . ?
N60 C61 1.376(5) . ?
N60 N600 1.406(4) . ?
N61 C61 1.319(5) . ?
N63 C64 1.329(6) . ?
N63 C62 1.347(6) . ?
N600 H60A 0.8800 . ?
N600 H60B 0.8800 . ?
C20 C21 1.518(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C30 C31 1.531(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.514(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C40 C41 1.374(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.491(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C50 C51 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(5) . ?
C53 H53 0.9500 . ?
C54 C60 1.436(6) . ?
C61 C62 1.467(6) . ?
C62 C67 1.400(6) . ?
C64 C65 1.369(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
Cl1 O14 1.440(3) . ?
Cl1 O12 1.441(3) . ?
Cl1 O13 1.442(3) . ?
Cl1 O11 1.445(3) . ?
Cl2 O21 1.434(3) . ?
Cl2 O24 1.436(4) . ?
Cl2 O22 1.436(3) . ?
Cl2 O23 1.450(3) . ?
