#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/86/7028650.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_7028650
loop_
_publ_author_name
'Zhang, Daopeng'
'Bian, Yongzhong'
'Qin, Jie'
'Wang, Ping'
'Chen, Xia'
_publ_section_title
;
 The supramolecular interaction mediated chiral 1D cyanide-bridged
 metamagnet: synthesis, crystal structures and magnetic properties.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              945
_journal_page_last               949
_journal_paper_doi               10.1039/c3dt52996g
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety
'2(C76 H60 Fe2 Mn2 N16 O6), 4(C1.50 H3.50 N0.50 O0.50)'
_chemical_formula_sum            'C80.5 H70.5 Fe2 Mn2 N17.5 O7.5'
_chemical_formula_weight         1624.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.969(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4080(6)
_cell_length_b                   20.4024(9)
_cell_length_c                   15.0189(9)
_cell_measurement_reflns_used    3218
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.521
_cell_measurement_theta_min      2.128
_cell_volume                     3797.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14601
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         11113
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0934
_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)+(0.1256P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2692
_reflns_number_gt                6791
_reflns_number_total             11113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52996g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C80.50 H70.50 Fe2 Mn2 N17.50 O7.50'
_cod_database_code               7028650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.79358(16) 0.63471(8) 1.39383(13) 0.0390(5) Uani 1 1 d .
Fe2 Fe 0.78973(16) 0.29389(8) 0.89533(14) 0.0391(5) Uani 1 1 d .
Mn1 Mn 0.74197(16) 0.50490(9) 1.08406(14) 0.0411(6) Uani 1 1 d .
Mn2 Mn 0.74772(16) 0.42527(9) 0.58516(15) 0.0423(6) Uani 1 1 d .
O1 O 0.9508(8) 0.7952(6) 1.3151(7) 0.062(3) Uani 1 1 d .
O2 O 0.7164(7) 0.5765(5) 1.0046(6) 0.047(3) Uani 1 1 d .
O3 O 0.5951(7) 0.4874(5) 1.0971(7) 0.047(3) Uani 1 1 d .
O4 O 0.9579(8) 0.1385(5) 0.8246(7) 0.056(3) Uani 1 1 d .
O5 O 0.6012(8) 0.4485(6) 0.5943(8) 0.056(3) Uani 1 1 d .
O6 O 0.7164(8) 0.3517(5) 0.5135(7) 0.052(3) Uani 1 1 d .
O7 O 0.249(2) 0.4463(16) 0.4446(18) 0.106(10) Uani 0.50 1 d P
O8 O 0.2164(12) 0.5065(8) 0.9539(10) 0.110(5) Uani 1 1 d .
N1 N 0.7555(9) 0.5744(6) 1.2044(9) 0.050(3) Uani 1 1 d .
N2 N 0.7629(10) 0.4931(6) 1.4643(9) 0.054(3) Uani 1 1 d .
N3 N 0.8166(12) 0.6766(8) 1.5911(10) 0.065(4) Uani 1 1 d .
N4 N 0.6426(9) 0.6629(6) 1.3905(8) 0.044(3) Uani 1 1 d .
N5 N 0.8168(9) 0.7188(6) 1.3488(8) 0.040(3) Uani 1 1 d .
N6 N 0.9511(9) 0.6291(7) 1.3922(8) 0.042(3) Uani 1 1 d .
N7 N 0.7842(9) 0.4311(6) 1.1657(8) 0.046(3) Uani 1 1 d .
N8 N 0.9014(9) 0.5103(6) 1.0748(8) 0.044(3) Uani 1 1 d .
N9 N 0.7455(10) 0.4314(6) 0.9698(8) 0.051(3) Uani 1 1 d .
N10 N 0.8085(13) 0.2494(7) 1.0942(11) 0.070(4) Uani 1 1 d .
N11 N 0.7558(10) 0.3617(6) 0.7124(9) 0.050(3) Uani 1 1 d .
N12 N 0.6388(9) 0.2634(6) 0.8907(8) 0.043(3) Uani 1 1 d .
N13 N 0.8179(9) 0.2088(5) 0.8526(8) 0.042(3) Uani 1 1 d .
N14 N 0.9483(10) 0.3010(6) 0.8939(8) 0.045(3) Uani 1 1 d .
N15 N 0.9068(10) 0.4113(6) 0.5825(8) 0.044(3) Uani 1 1 d .
N16 N 0.7968(10) 0.5046(6) 0.6564(8) 0.050(3) Uani 1 1 d .
N17 N 0.3735(15) 0.5563(10) 0.9190(12) 0.093(6) Uani 1 1 d .
N18 N 0.376(3) 0.3744(17) 0.4129(17) 0.069(9) Uani 0.50 1 d P
C1 C 0.7731(11) 0.5954(7) 1.2740(10) 0.043(3) Uani 1 1 d .
C2 C 0.7720(12) 0.5457(8) 1.4371(10) 0.047(4) Uani 1 1 d .
C3 C 0.8084(12) 0.6619(8) 1.5205(11) 0.048(4) Uani 1 1 d .
C4 C 1.0127(13) 0.5803(9) 1.4146(11) 0.057(4) Uani 1 1 d .
H4 H 0.9858 0.5396 1.4302 0.069 Uiso 1 1 calc R
C5 C 1.1331(14) 0.5945(10) 1.4134(11) 0.070(5) Uani 1 1 d .
H5 H 1.1796 0.5596 1.4265 0.084 Uiso 1 1 calc R
C6 C 1.1760(11) 0.6483(9) 1.3965(10) 0.049(4) Uani 1 1 d .
H6 H 1.2504 0.6546 1.4001 0.059 Uiso 1 1 calc R
C7 C 1.1092(11) 0.6941(9) 1.3739(11) 0.054(4) Uani 1 1 d .
H7 H 1.1372 0.7350 1.3605 0.064 Uiso 1 1 calc R
C8 C 0.9977(12) 0.6865(8) 1.3681(10) 0.046(4) Uani 1 1 d .
C9 C 0.9205(12) 0.7391(8) 1.3415(11) 0.048(4) Uani 1 1 d .
C10 C 0.7255(12) 0.7578(7) 1.3322(10) 0.044(4) Uani 1 1 d .
C11 C 0.7178(13) 0.8200(8) 1.2960(11) 0.058(4) Uani 1 1 d .
H11 H 0.7775 0.8409 1.2738 0.069 Uiso 1 1 calc R
C12 C 0.6125(14) 0.8517(8) 1.2938(11) 0.063(5) Uani 1 1 d .
H12 H 0.6066 0.8949 1.2745 0.076 Uiso 1 1 calc R
C13 C 0.5228(15) 0.8203(9) 1.3191(12) 0.066(5) Uani 1 1 d .
H13 H 0.4565 0.8414 1.3116 0.079 Uiso 1 1 calc R
C14 C 0.5259(14) 0.7579(9) 1.3556(11) 0.058(4) Uani 1 1 d .
C15 C 0.4379(13) 0.7192(10) 1.3833(11) 0.062(5) Uani 1 1 d .
H15 H 0.3692 0.7375 1.3831 0.074 Uiso 1 1 calc R
C16 C 0.4521(13) 0.6583(9) 1.4089(11) 0.058(4) Uani 1 1 d .
H16 H 0.3937 0.6324 1.4227 0.070 Uiso 1 1 calc R
C17 C 0.5564(12) 0.6332(9) 1.4150(10) 0.054(4) Uani 1 1 d .
H17 H 0.5653 0.5913 1.4388 0.065 Uiso 1 1 calc R
C18 C 0.6294(12) 0.7255(8) 1.3604(10) 0.050(4) Uani 1 1 d .
C19 C 0.9593(10) 0.4551(7) 1.1209(9) 0.052(3) Uani 1 1 d .
H19 H 0.9564 0.4174 1.0804 0.062 Uiso 1 1 calc R
C20 C 0.8945(9) 0.4379(6) 1.2008(9) 0.052(3) Uani 1 1 d .
H20 H 0.8984 0.4746 1.2429 0.062 Uiso 1 1 calc R
C21 C 0.9413(13) 0.3782(8) 1.2461(11) 0.058(4) Uani 1 1 d .
H21A H 0.9357 0.3410 1.2060 0.069 Uiso 1 1 calc R
H21B H 0.9016 0.3681 1.2984 0.069 Uiso 1 1 calc R
C22 C 1.0646(12) 0.3915(8) 1.2747(11) 0.071(4) Uani 1 1 d .
H22A H 1.0697 0.4278 1.3165 0.085 Uiso 1 1 calc R
H22B H 1.0953 0.3530 1.3043 0.085 Uiso 1 1 calc R
C23 C 1.1272(11) 0.4074(8) 1.1945(11) 0.070(4) Uani 1 1 d .
H23A H 1.1247 0.3706 1.1537 0.083 Uiso 1 1 calc R
H23B H 1.2021 0.4157 1.2128 0.083 Uiso 1 1 calc R
C24 C 1.0782(12) 0.4684(8) 1.1476(12) 0.057(4) Uani 1 1 d .
H24A H 1.0839 0.5058 1.1874 0.068 Uiso 1 1 calc R
H24B H 1.1174 0.4784 1.0950 0.068 Uiso 1 1 calc R
C25 C 0.7253(12) 0.3818(8) 1.1837(10) 0.049(4) Uani 1 1 d .
H25 H 0.7570 0.3475 1.2164 0.059 Uiso 1 1 calc R
C26 C 0.6176(12) 0.3768(8) 1.1574(10) 0.050(4) Uani 1 1 d .
C27 C 0.5614(13) 0.3158(9) 1.1726(12) 0.064(5) Uani 1 1 d .
H27 H 0.5978 0.2812 1.2011 0.077 Uiso 1 1 calc R
C28 C 0.4565(14) 0.3089(9) 1.1454(12) 0.067(5) Uani 1 1 d .
H28 H 0.4243 0.2684 1.1540 0.080 Uiso 1 1 calc R
C29 C 0.3923(13) 0.3588(8) 1.1049(11) 0.065(5) Uani 1 1 d .
H29 H 0.3195 0.3522 1.0896 0.078 Uiso 1 1 calc R
C30 C 0.4419(12) 0.4171(9) 1.0891(11) 0.061(4) Uani 1 1 d .
H30 H 0.4020 0.4504 1.0608 0.073 Uiso 1 1 calc R
C31 C 0.5524(11) 0.4288(8) 1.1143(10) 0.048(4) Uani 1 1 d .
C32 C 0.9499(13) 0.5546(8) 1.0310(10) 0.047(4) Uani 1 1 d .
H32 H 1.0249 0.5529 1.0326 0.057 Uiso 1 1 calc R
C33 C 0.8983(12) 0.6071(7) 0.9793(10) 0.044(4) Uani 1 1 d .
C34 C 0.9652(13) 0.6494(7) 0.9318(10) 0.050(4) Uani 1 1 d .
H34 H 1.0392 0.6417 0.9343 0.060 Uiso 1 1 calc R
C35 C 0.9274(13) 0.6989(8) 0.8844(11) 0.055(4) Uani 1 1 d .
H35 H 0.9742 0.7277 0.8578 0.066 Uiso 1 1 calc R
C36 C 0.8164(14) 0.7080(8) 0.8745(12) 0.063(4) Uani 1 1 d .
H36 H 0.7890 0.7429 0.8405 0.076 Uiso 1 1 calc R
C37 C 0.7465(13) 0.6661(8) 0.9144(12) 0.059(4) Uani 1 1 d .
H37 H 0.6725 0.6730 0.9073 0.071 Uiso 1 1 calc R
C38 C 0.7852(13) 0.6142(7) 0.9645(11) 0.046(4) Uani 1 1 d .
C39 C 0.7604(12) 0.3798(8) 0.9423(11) 0.048(4) Uani 1 1 d .
C40 C 0.8021(12) 0.2670(8) 1.0204(11) 0.048(4) Uani 1 1 d .
C41 C 0.7693(11) 0.3362(7) 0.7781(10) 0.040(3) Uani 1 1 d .
C42 C 1.0144(13) 0.3529(8) 0.9129(10) 0.054(4) Uani 1 1 d .
H42 H 0.9835 0.3937 0.9223 0.065 Uiso 1 1 calc R
C43 C 1.1221(13) 0.3478(9) 0.9186(11) 0.057(4) Uani 1 1 d .
H43 H 1.1645 0.3840 0.9341 0.069 Uiso 1 1 calc R
C44 C 1.1665(11) 0.2922(8) 0.9025(10) 0.048(4) Uani 1 1 d .
H44 H 1.2413 0.2883 0.9075 0.058 Uiso 1 1 calc R
C45 C 1.1095(13) 0.2428(9) 0.8801(11) 0.059(4) Uani 1 1 d .
H45 H 1.1440 0.2038 0.8666 0.071 Uiso 1 1 calc R
C46 C 0.9950(12) 0.2447(8) 0.8746(10) 0.047(4) Uani 1 1 d .
C47 C 0.7276(12) 0.1687(7) 0.8355(10) 0.045(4) Uani 1 1 d .
C48 C 0.7249(13) 0.1073(7) 0.8052(11) 0.055(4) Uani 1 1 d .
H48 H 0.7894 0.0865 0.7933 0.065 Uiso 1 1 calc R
C49 C 0.6328(14) 0.0749(9) 0.7914(12) 0.069(5) Uani 1 1 d .
H49 H 0.6355 0.0332 0.7667 0.082 Uiso 1 1 calc R
C50 C 0.5342(15) 0.0991(9) 0.8112(12) 0.065(5) Uani 1 1 d .
H50 H 0.4717 0.0742 0.8043 0.078 Uiso 1 1 calc R
C51 C 0.5327(14) 0.1675(8) 0.8443(11) 0.053(4) Uani 1 1 d .
C52 C 0.4395(14) 0.1996(9) 0.8702(12) 0.061(5) Uani 1 1 d .
H52 H 0.3723 0.1796 0.8622 0.073 Uiso 1 1 calc R
C53 C 0.4487(14) 0.2601(9) 0.9072(12) 0.066(5) Uani 1 1 d .
H53 H 0.3883 0.2803 0.9289 0.079 Uiso 1 1 calc R
C54 C 0.6315(12) 0.2011(8) 0.8564(10) 0.047(4) Uani 1 1 d .
C55 C 0.5499(11) 0.2928(9) 0.9130(10) 0.050(4) Uani 1 1 d .
H55 H 0.5534 0.3359 0.9330 0.060 Uiso 1 1 calc R
C56 C 0.9665(10) 0.4488(6) 0.6538(9) 0.052(3) Uani 1 1 d .
H56 H 0.9580 0.4260 0.7104 0.063 Uiso 1 1 calc R
C57 C 0.9153(10) 0.5149(6) 0.6600(9) 0.054(3) Uani 1 1 d .
H57 H 0.9324 0.5394 0.6064 0.064 Uiso 1 1 calc R
C58 C 0.9655(12) 0.5519(9) 0.7402(10) 0.059(4) Uani 1 1 d .
H58A H 0.9323 0.5949 0.7432 0.071 Uiso 1 1 calc R
H58B H 0.9501 0.5284 0.7943 0.071 Uiso 1 1 calc R
C59 C 1.0812(11) 0.5597(8) 0.7364(11) 0.070(4) Uani 1 1 d .
H59A H 1.1093 0.5807 0.7907 0.084 Uiso 1 1 calc R
H59B H 1.0964 0.5880 0.6867 0.084 Uiso 1 1 calc R
C60 C 1.1392(12) 0.4929(7) 0.7252(10) 0.067(4) Uani 1 1 d .
H60A H 1.1321 0.4662 0.7780 0.081 Uiso 1 1 calc R
H60B H 1.2153 0.5000 0.7171 0.081 Uiso 1 1 calc R
C61 C 1.0859(12) 0.4576(8) 0.6418(12) 0.058(4) Uani 1 1 d .
H61A H 1.0965 0.4834 0.5888 0.070 Uiso 1 1 calc R
H61B H 1.1195 0.4152 0.6344 0.070 Uiso 1 1 calc R
C62 C 0.9519(12) 0.3678(7) 0.5352(10) 0.045(4) Uani 1 1 d .
H62 H 1.0269 0.3662 0.5393 0.054 Uiso 1 1 calc R
C63 C 0.8979(12) 0.3214(7) 0.4767(10) 0.047(4) Uani 1 1 d .
C64 C 0.9633(13) 0.2773(7) 0.4325(11) 0.052(4) Uani 1 1 d .
H64 H 1.0375 0.2779 0.4448 0.062 Uiso 1 1 calc R
C65 C 0.9183(15) 0.2315(8) 0.3691(12) 0.060(5) Uani 1 1 d .
H65 H 0.9614 0.2034 0.3376 0.072 Uiso 1 1 calc R
C66 C 0.8067(14) 0.2313(8) 0.3572(13) 0.067(5) Uani 1 1 d .
H66 H 0.7748 0.2034 0.3146 0.080 Uiso 1 1 calc R
C67 C 0.7405(14) 0.2708(8) 0.4059(12) 0.061(5) Uani 1 1 d .
H67 H 0.6660 0.2680 0.3966 0.073 Uiso 1 1 calc R
C68 C 0.7855(13) 0.3153(7) 0.4697(11) 0.048(4) Uani 1 1 d .
C69 C 0.7335(13) 0.5487(9) 0.6811(10) 0.056(4) Uani 1 1 d .
H69 H 0.7639 0.5819 0.7166 0.068 Uiso 1 1 calc R
C70 C 0.6150(13) 0.5533(9) 0.6594(11) 0.057(4) Uani 1 1 d .
C71 C 0.5650(15) 0.6121(10) 0.6832(12) 0.070(5) Uani 1 1 d .
H71 H 0.6075 0.6444 0.7112 0.084 Uiso 1 1 calc R
C72 C 0.4601(15) 0.6242(10) 0.6679(12) 0.076(5) Uani 1 1 d .
H72 H 0.4276 0.6637 0.6820 0.091 Uiso 1 1 calc R
C73 C 0.4045(13) 0.5720(9) 0.6288(11) 0.067(5) Uani 1 1 d .
H73 H 0.3307 0.5776 0.6174 0.080 Uiso 1 1 calc R
C74 C 0.4479(12) 0.5120(9) 0.6048(11) 0.060(4) Uani 1 1 d .
H74 H 0.4037 0.4789 0.5809 0.072 Uiso 1 1 calc R
C75 C 0.5589(12) 0.5025(9) 0.6172(11) 0.053(4) Uani 1 1 d .
C76 C 0.389(3) 0.303(2) 0.407(2) 0.093(13) Uani 0.50 1 d P
H76A H 0.4294 0.2924 0.3562 0.139 Uiso 0.50 1 calc PR
H76B H 0.3196 0.2826 0.4017 0.139 Uiso 0.50 1 calc PR
H76C H 0.4277 0.2874 0.4603 0.139 Uiso 0.50 1 calc PR
C77 C 0.459(3) 0.422(2) 0.388(2) 0.092(13) Uani 0.50 1 d P
H77A H 0.5293 0.4060 0.4048 0.138 Uiso 0.50 1 calc PR
H77B H 0.4472 0.4633 0.4175 0.138 Uiso 0.50 1 calc PR
H77C H 0.4532 0.4292 0.3243 0.138 Uiso 0.50 1 calc PR
C78 C 0.279(4) 0.389(2) 0.442(2) 0.081(12) Uani 0.50 1 d P
H78 H 0.2345 0.3554 0.4612 0.097 Uiso 0.50 1 calc PR
C79 C 0.4231(18) 0.4988(11) 0.8766(14) 0.108(8) Uani 1 1 d .
H79A H 0.3748 0.4621 0.8781 0.162 Uiso 1 1 calc R
H79B H 0.4899 0.4880 0.9084 0.162 Uiso 1 1 calc R
H79C H 0.4368 0.5090 0.8158 0.162 Uiso 1 1 calc R
C80 C 0.4325(16) 0.6196(12) 0.9248(14) 0.109(8) Uani 1 1 d .
H80A H 0.4437 0.6354 0.8658 0.163 Uiso 1 1 calc R
H80B H 0.5010 0.6133 0.9563 0.163 Uiso 1 1 calc R
H80C H 0.3909 0.6510 0.9559 0.163 Uiso 1 1 calc R
C81 C 0.2737(16) 0.5572(13) 0.9529(13) 0.090(6) Uani 1 1 d .
H81 H 0.2475 0.5962 0.9757 0.107 Uiso 1 1 calc R
C82 C 0.9196(12) 0.1900(7) 0.8465(10) 0.042(4) 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'
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'
Mn Mn 0.3368 0.7283 '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'
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
N5 Fe1 C2 177.9(6) . .
N5 Fe1 N4 83.5(5) . .
C2 Fe1 N4 97.7(6) . .
N5 Fe1 N6 82.9(5) . .
C2 Fe1 N6 95.9(6) . .
N4 Fe1 N6 166.1(6) . .
N5 Fe1 C1 93.3(6) . .
C2 Fe1 C1 85.0(6) . .
N4 Fe1 C1 91.0(5) . .
N6 Fe1 C1 92.7(5) . .
N5 Fe1 C3 94.7(6) . .
C2 Fe1 C3 87.0(6) . .
N4 Fe1 C3 89.1(6) . .
N6 Fe1 C3 89.1(5) . .
C1 Fe1 C3 172.0(6) . .
N13 Fe2 C39 178.4(6) . .
N13 Fe2 C40 93.6(6) . .
C39 Fe2 C40 84.9(6) . .
N13 Fe2 C41 96.7(6) . .
C39 Fe2 C41 84.9(6) . .
C40 Fe2 C41 169.7(6) . .
N13 Fe2 N12 83.7(5) . .
C39 Fe2 N12 95.9(6) . .
C40 Fe2 N12 88.4(6) . .
C41 Fe2 N12 91.6(5) . .
N13 Fe2 N14 82.1(5) . .
C39 Fe2 N14 98.3(6) . .
C40 Fe2 N14 90.1(6) . .
C41 Fe2 N14 92.3(5) . .
N12 Fe2 N14 165.6(5) . .
O3 Mn1 O2 94.6(4) . .
O3 Mn1 N8 172.0(5) . .
O2 Mn1 N8 92.7(5) . .
O3 Mn1 N7 91.0(5) . .
O2 Mn1 N7 174.4(4) . .
N8 Mn1 N7 81.6(5) . .
O3 Mn1 N9 90.6(4) . .
O2 Mn1 N9 92.4(4) . .
N8 Mn1 N9 85.8(5) . .
N7 Mn1 N9 87.2(5) . .
O3 Mn1 N1 93.9(4) . .
O2 Mn1 N1 91.3(5) . .
N8 Mn1 N1 89.3(5) . .
N7 Mn1 N1 88.6(5) . .
N9 Mn1 N1 174.0(5) . .
O6 Mn2 O5 94.1(5) . .
O6 Mn2 N15 92.8(5) . .
O5 Mn2 N15 173.0(5) . .
O6 Mn2 N16 173.9(5) . .
O5 Mn2 N16 91.5(5) . .
N15 Mn2 N16 81.6(5) . .
O6 Mn2 N2 92.9(5) . 1_554
O5 Mn2 N2 91.5(5) . 1_554
N15 Mn2 N2 87.1(5) . 1_554
N16 Mn2 N2 84.3(5) . 1_554
O6 Mn2 N11 91.4(5) . .
O5 Mn2 N11 94.6(5) . .
N15 Mn2 N11 86.3(5) . .
N16 Mn2 N11 90.7(5) . .
N2 Mn2 N11 172.2(5) 1_554 .
C38 O2 Mn1 130.1(9) . .
C31 O3 Mn1 125.9(9) . .
C75 O5 Mn2 130.3(11) . .
C68 O6 Mn2 127.6(10) . .
C1 N1 Mn1 163.1(13) . .
C2 N2 Mn2 148.3(13) . 1_556
C17 N4 C18 116.4(14) . .
C17 N4 Fe1 131.0(12) . .
C18 N4 Fe1 112.5(10) . .
C9 N5 C10 125.0(13) . .
C9 N5 Fe1 118.2(10) . .
C10 N5 Fe1 116.6(9) . .
C4 N6 C8 118.6(13) . .
C4 N6 Fe1 128.3(12) . .
C8 N6 Fe1 113.0(10) . .
C25 N7 C20 122.5(13) . .
C25 N7 Mn1 126.0(11) . .
C20 N7 Mn1 111.4(9) . .
C32 N8 C19 122.9(11) . .
C32 N8 Mn1 124.6(10) . .
C19 N8 Mn1 112.5(9) . .
C39 N9 Mn1 151.9(13) . .
C41 N11 Mn2 171.4(13) . .
C55 N12 C54 118.6(14) . .
C55 N12 Fe2 130.9(11) . .
C54 N12 Fe2 110.5(10) . .
C82 N13 C47 125.1(12) . .
C82 N13 Fe2 118.8(10) . .
C47 N13 Fe2 116.0(9) . .
C46 N14 C42 117.0(13) . .
C46 N14 Fe2 112.7(10) . .
C42 N14 Fe2 130.2(11) . .
C62 N15 C56 122.7(12) . .
C62 N15 Mn2 124.7(10) . .
C56 N15 Mn2 111.7(9) . .
C69 N16 C57 121.3(13) . .
C69 N16 Mn2 123.5(12) . .
C57 N16 Mn2 113.9(8) . .
C81 N17 C79 125(2) . .
C81 N17 C80 115(2) . .
C79 N17 C80 119.9(17) . .
C78 N18 C76 110(4) . .
C78 N18 C77 126(3) . .
C76 N18 C77 124(3) . .
N1 C1 Fe1 176.0(13) . .
N2 C2 Fe1 177.6(15) . .
N3 C3 Fe1 179.6(16) . .
N6 C4 C5 114.7(16) . .
N6 C4 H4 122.6 . .
C5 C4 H4 122.6 . .
C6 C5 C4 126.7(17) . .
C6 C5 H5 116.7 . .
C4 C5 H5 116.7 . .
C5 C6 C7 114.6(15) . .
C5 C6 H6 122.7 . .
C7 C6 H6 122.7 . .
C6 C7 C8 124.2(17) . .
C6 C7 H7 117.9 . .
C8 C7 H7 117.9 . .
N6 C8 C7 121.0(16) . .
N6 C8 C9 114.6(13) . .
C7 C8 C9 124.3(15) . .
O1 C9 N5 126.4(15) . .
O1 C9 C8 122.6(14) . .
N5 C9 C8 111.0(13) . .
C11 C10 N5 129.2(15) . .
C11 C10 C18 119.5(15) . .
N5 C10 C18 111.2(13) . .
C10 C11 C12 117.4(16) . .
C10 C11 H11 121.3 . .
C12 C11 H11 121.3 . .
C13 C12 C11 122.2(15) . .
C13 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
C12 C13 C14 122.6(17) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C15 128.1(17) . .
C13 C14 C18 116.6(18) . .
C15 C14 C18 115.1(16) . .
C16 C15 C14 121.1(16) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 118.7(17) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
N4 C17 C16 125.9(17) . .
N4 C17 H17 117.0 . .
C16 C17 H17 117.0 . .
N4 C18 C14 122.6(15) . .
N4 C18 C10 116.0(13) . .
C14 C18 C10 121.5(16) . .
N8 C19 C20 106.2(10) . .
N8 C19 C24 115.0(12) . .
C20 C19 C24 112.0(12) . .
N8 C19 H19 107.8 . .
C20 C19 H19 107.8 . .
C24 C19 H19 107.8 . .
N7 C20 C21 115.1(11) . .
N7 C20 C19 105.3(10) . .
C21 C20 C19 109.8(12) . .
N7 C20 H20 108.8 . .
C21 C20 H20 108.8 . .
C19 C20 H20 108.8 . .
C20 C21 C22 109.2(12) . .
C20 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
C20 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C23 C22 C21 110.5(13) . .
C23 C22 H22A 109.5 . .
C21 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C22 C23 C24 109.5(13) . .
C22 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
C22 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
C19 C24 C23 109.2(12) . .
C19 C24 H24A 109.8 . .
C23 C24 H24A 109.8 . .
C19 C24 H24B 109.8 . .
C23 C24 H24B 109.8 . .
H24A C24 H24B 108.3 . .
N7 C25 C26 123.5(15) . .
N7 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C25 C26 C27 119.0(15) . .
C25 C26 C31 125.4(14) . .
C27 C26 C31 115.6(14) . .
C28 C27 C26 120.2(18) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 124.8(17) . .
C27 C28 H28 117.6 . .
C29 C28 H28 117.6 . .
C30 C29 C28 116.9(15) . .
C30 C29 H29 121.5 . .
C28 C29 H29 121.5 . .
C29 C30 C31 122.5(17) . .
C29 C30 H30 118.8 . .
C31 C30 H30 118.8 . .
O3 C31 C30 118.9(15) . .
O3 C31 C26 121.2(13) . .
C30 C31 C26 119.9(15) . .
N8 C32 C33 125.9(14) . .
N8 C32 H32 117.0 . .
C33 C32 H32 117.0 . .
C34 C33 C38 117.4(14) . .
C34 C33 C32 117.7(14) . .
C38 C33 C32 124.4(14) . .
C35 C34 C33 122.8(16) . .
C35 C34 H34 118.6 . .
C33 C34 H34 118.6 . .
C34 C35 C36 119.1(15) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.5 . .
C37 C36 C35 120.9(16) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C38 C37 C36 120.5(16) . .
C38 C37 H37 119.8 . .
C36 C37 H37 119.8 . .
O2 C38 C37 119.0(15) . .
O2 C38 C33 121.9(14) . .
C37 C38 C33 118.8(15) . .
N9 C39 Fe2 178.3(14) . .
N10 C40 Fe2 178.2(15) . .
N11 C41 Fe2 177.9(14) . .
C43 C42 N14 122.7(17) . .
C43 C42 H42 118.6 . .
N14 C42 H42 118.6 . .
C44 C43 C42 119.5(17) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 120.8(16) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 122.5(17) . .
C44 C45 H45 118.8 . .
C46 C45 H45 118.8 . .
N14 C46 C45 117.3(15) . .
N14 C46 C82 115.6(13) . .
C45 C46 C82 127.1(15) . .
C48 C47 N13 128.1(15) . .
C48 C47 C54 120.6(15) . .
N13 C47 C54 111.3(12) . .
C49 C48 C47 121.8(17) . .
C49 C48 H48 119.1 . .
C47 C48 H48 119.1 . .
C48 C49 C50 124.0(17) . .
C48 C49 H49 118.0 . .
C50 C49 H49 118.0 . .
C49 C50 C51 116.2(16) . .
C49 C50 H50 121.9 . .
C51 C50 H50 121.9 . .
C52 C51 C54 117.5(15) . .
C52 C51 C50 123.9(16) . .
C54 C51 C50 118.4(15) . .
C53 C52 C51 119.0(16) . .
C53 C52 H52 120.5 . .
C51 C52 H52 120.5 . .
C52 C53 C55 120.6(16) . .
C52 C53 H53 119.7 . .
C55 C53 H53 119.7 . .
N12 C54 C51 122.6(14) . .
N12 C54 C47 118.5(13) . .
C51 C54 C47 118.9(14) . .
N12 C55 C53 121.4(16) . .
N12 C55 H55 119.3 . .
C53 C55 H55 119.3 . .
N15 C56 C57 108.2(11) . .
N15 C56 C61 115.6(11) . .
C57 C56 C61 108.8(12) . .
N15 C56 H56 108.0 . .
C57 C56 H56 108.0 . .
C61 C56 H56 108.0 . .
N16 C57 C56 107.0(10) . .
N16 C57 C58 117.5(12) . .
C56 C57 C58 109.8(12) . .
N16 C57 H57 107.4 . .
C56 C57 H57 107.4 . .
C58 C57 H57 107.4 . .
C59 C58 C57 112.8(13) . .
C59 C58 H58A 109.0 . .
C57 C58 H58A 109.0 . .
C59 C58 H58B 109.0 . .
C57 C58 H58B 109.0 . .
H58A C58 H58B 107.8 . .
C58 C59 C60 111.9(13) . .
C58 C59 H59A 109.2 . .
C60 C59 H59A 109.2 . .
C58 C59 H59B 109.2 . .
C60 C59 H59B 109.2 . .
H59A C59 H59B 107.9 . .
C59 C60 C61 108.2(12) . .
C59 C60 H60A 110.1 . .
C61 C60 H60A 110.1 . .
C59 C60 H60B 110.1 . .
C61 C60 H60B 110.1 . .
H60A C60 H60B 108.4 . .
C56 C61 C60 109.7(12) . .
C56 C61 H61A 109.7 . .
C60 C61 H61A 109.7 . .
C56 C61 H61B 109.7 . .
C60 C61 H61B 109.7 . .
H61A C61 H61B 108.2 . .
N15 C62 C63 126.3(14) . .
N15 C62 H62 116.8 . .
C63 C62 H62 116.8 . .
C68 C63 C64 120.5(15) . .
C68 C63 C62 122.5(14) . .
C64 C63 C62 116.8(15) . .
C63 C64 C65 121.4(16) . .
C63 C64 H64 119.3 . .
C65 C64 H64 119.3 . .
C66 C65 C64 116.2(16) . .
C66 C65 H65 121.9 . .
C64 C65 H65 121.9 . .
C67 C66 C65 123.0(17) . .
C67 C66 H66 118.5 . .
C65 C66 H66 118.5 . .
C66 C67 C68 120.5(16) . .
C66 C67 H67 119.8 . .
C68 C67 H67 119.8 . .
O6 C68 C63 125.3(15) . .
O6 C68 C67 116.8(15) . .
C63 C68 C67 117.7(15) . .
N16 C69 C70 127.0(16) . .
N16 C69 H69 116.5 . .
C70 C69 H69 116.5 . .
C75 C70 C71 122.6(16) . .
C75 C70 C69 121.3(14) . .
C71 C70 C69 116.1(17) . .
C72 C71 C70 124(2) . .
C72 C71 H71 118.2 . .
C70 C71 H71 118.2 . .
C71 C72 C73 113.1(18) . .
C71 C72 H72 123.5 . .
C73 C72 H72 123.5 . .
C72 C73 C74 126.6(16) . .
C72 C73 H73 116.7 . .
C74 C73 H73 116.7 . .
C73 C74 C75 118.7(17) . .
C73 C74 H74 120.6 . .
C75 C74 H74 120.6 . .
O5 C75 C70 124.5(14) . .
O5 C75 C74 120.2(17) . .
C70 C75 C74 115.2(15) . .
N18 C76 H76A 109.5 . .
N18 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N18 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N18 C77 H77A 109.5 . .
N18 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N18 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O7 C78 N18 120(4) . .
O7 C78 H78 120.2 . .
N18 C78 H78 120.2 . .
N17 C79 H79A 109.5 . .
N17 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N17 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N17 C80 H80A 109.5 . .
N17 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N17 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O8 C81 N17 121(2) . .
O8 C81 H81 119.4 . .
N17 C81 H81 119.4 . .
O4 C82 N13 131.3(14) . .
O4 C82 C46 118.3(14) . .
N13 C82 C46 110.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 1.872(12) .
Fe1 C2 1.952(16) .
Fe1 N4 1.957(12) .
Fe1 N6 1.959(11) .
Fe1 C1 1.974(16) .
Fe1 C3 1.982(17) .
Fe2 N13 1.891(11) .
Fe2 C39 1.931(17) .
Fe2 C40 1.955(16) .
Fe2 C41 1.965(15) .
Fe2 N12 1.972(12) .
Fe2 N14 1.974(12) .
Mn1 O3 1.877(9) .
Mn1 O2 1.902(10) .
Mn1 N8 1.993(11) .
Mn1 N7 1.995(12) .
Mn1 N9 2.281(13) .
Mn1 N1 2.296(13) .
Mn2 O6 1.875(11) .
Mn2 O5 1.891(10) .
Mn2 N15 1.997(12) .
Mn2 N16 2.016(13) .
Mn2 N2 2.298(14) 1_554
Mn2 N11 2.307(13) .
O1 C9 1.275(18) .
O2 C38 1.319(17) .
O3 C31 1.338(19) .
O4 C82 1.207(16) .
O5 C75 1.275(19) .
O6 C68 1.333(17) .
O7 C78 1.23(4) .
O8 C81 1.26(2) .
N1 C1 1.141(17) .
N2 C2 1.156(18) .
N2 Mn2 2.298(14) 1_556
N3 C3 1.101(19) .
N4 C17 1.299(18) .
N4 C18 1.36(2) .
N5 C9 1.361(18) .
N5 C10 1.396(18) .
N6 C4 1.290(19) .
N6 C8 1.363(19) .
N7 C25 1.280(18) .
N7 C20 1.448(16) .
N8 C32 1.285(18) .
N8 C19 1.488(17) .
N9 C39 1.150(18) .
N10 C40 1.164(19) .
N11 C41 1.121(17) .
N12 C55 1.313(17) .
N12 C54 1.372(19) .
N13 C82 1.327(17) .
N13 C47 1.399(18) .
N14 C46 1.327(19) .
N14 C42 1.361(19) .
N15 C62 1.283(17) .
N15 C56 1.483(17) .
N16 C69 1.264(18) .
N16 C57 1.483(16) .
N17 C81 1.36(2) .
N17 C79 1.48(3) .
N17 C80 1.49(3) .
N18 C78 1.34(5) .
N18 C76 1.47(5) .
N18 C77 1.48(5) .
C4 C5 1.52(2) .
C4 H4 0.9300 .
C5 C6 1.25(2) .
C5 H5 0.9300 .
C6 C7 1.28(2) .
C6 H6 0.9300 .
C7 C8 1.391(19) .
C7 H7 0.9300 .
C8 C9 1.48(2) .
C10 C11 1.38(2) .
C10 C18 1.45(2) .
C11 C12 1.46(2) .
C11 H11 0.9300 .
C12 C13 1.36(2) .
C12 H12 0.9300 .
C13 C14 1.39(2) .
C13 H13 0.9300 .
C14 C15 1.43(2) .
C14 C18 1.44(2) .
C15 C16 1.31(2) .
C15 H15 0.9300 .
C16 C17 1.39(2) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C19 C20 1.520(18) .
C19 C24 1.533(19) .
C19 H19 0.9800 .
C20 C21 1.498(19) .
C20 H20 0.9800 .
C21 C22 1.59(2) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.50(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.54(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.38(2) .
C25 H25 0.9300 .
C26 C27 1.45(2) .
C26 C31 1.46(2) .
C27 C28 1.35(2) .
C27 H27 0.9300 .
C28 C29 1.41(2) .
C28 H28 0.9300 .
C29 C30 1.37(2) .
C29 H29 0.9300 .
C30 C31 1.42(2) .
C30 H30 0.9300 .
C32 C33 1.45(2) .
C32 H32 0.9300 .
C33 C34 1.42(2) .
C33 C38 1.42(2) .
C34 C35 1.31(2) .
C34 H34 0.9300 .
C35 C36 1.39(2) .
C35 H35 0.9300 .
C36 C37 1.38(2) .
C36 H36 0.9300 .
C37 C38 1.37(2) .
C37 H37 0.9300 .
C42 C43 1.34(2) .
C42 H42 0.9300 .
C43 C44 1.29(2) .
C43 H43 0.9300 .
C44 C45 1.27(2) .
C44 H44 0.9300 .
C45 C46 1.42(2) .
C45 H45 0.9300 .
C46 C82 1.50(2) .
C47 C48 1.33(2) .
C47 C54 1.41(2) .
C48 C49 1.33(2) .
C48 H48 0.9300 .
C49 C50 1.37(2) .
C49 H49 0.9300 .
C50 C51 1.48(2) .
C50 H50 0.9300 .
C51 C52 1.40(2) .
C51 C54 1.41(2) .
C52 C53 1.36(2) .
C52 H52 0.9300 .
C53 C55 1.42(2) .
C53 H53 0.9300 .
C55 H55 0.9300 .
C56 C57 1.496(17) .
C56 C61 1.512(19) .
C56 H56 0.9800 .
C57 C58 1.527(18) .
C57 H57 0.9800 .
C58 C59 1.45(2) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 C60 1.55(2) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61 1.56(2) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.43(2) .
C62 H62 0.9300 .
C63 C68 1.40(2) .
C63 C64 1.401(19) .
C64 C65 1.43(2) .
C64 H64 0.9300 .
C65 C66 1.39(2) .
C65 H65 0.9300 .
C66 C67 1.39(2) .
C66 H66 0.9300 .
C67 C68 1.41(2) .
C67 H67 0.9300 .
C69 C70 1.49(2) .
C69 H69 0.9300 .
C70 C75 1.38(2) .
C70 C71 1.41(2) .
C71 C72 1.33(2) .
C71 H71 0.9300 .
C72 C73 1.38(3) .
C72 H72 0.9300 .
C73 C74 1.39(2) .
C73 H73 0.9300 .
C74 C75 1.39(2) .
C74 H74 0.9300 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78 0.9300 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81 0.9300 .
