#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180044 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/38/7033812.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_7033812
loop_
_publ_author_name
'Zhang, Daopeng'
'Zhuo, Shuping'
'Zhang, Hongyan'
'Wang, Ping'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of
 mer-cyanideiron(iii)-based 1D heterobimetallic cyanide-bridged chiral
 coordination polymers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4655
_journal_page_last               4664
_journal_paper_doi               10.1039/c4dt03274h
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C84H62Fe2Mn2N20O4,2(C22 H28 Mn N2 O4),C2H3N,6(CH4O),2(H2O)'
_chemical_formula_sum            'C136 H149 Fe2 Mn4 N25 O20'
_chemical_formula_weight         2785.26
_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
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.240(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5092(4)
_cell_length_b                   14.9489(2)
_cell_length_c                   22.5356(4)
_cell_measurement_reflns_used    2256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.512
_cell_volume                     6504.5(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52411
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.8500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         22615
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+4.7201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                20391
_reflns_number_total             22615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03274h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033812--7033815.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7033812
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 0.37644(2) 0.31444(3) 0.77838(2) 0.01319(11) Uani 1 1 d .
Fe2 Fe -0.11868(2) 0.29200(3) 0.77511(2) 0.01597(11) Uani 1 1 d .
Mn1 Mn 0.62790(2) 0.18307(3) 0.78406(2) 0.01517(12) Uani 1 1 d .
Mn2 Mn 0.12734(2) 0.43183(3) 0.77044(2) 0.01314(11) Uani 1 1 d .
Mn3 Mn 0.34735(3) 0.88078(3) 0.65060(2) 0.02053(13) Uani 1 1 d .
Mn4 Mn 0.84525(3) 0.72759(3) 0.63502(2) 0.02063(13) Uani 1 1 d .
O1 O 0.12003(11) 0.55334(15) 0.74695(10) 0.0165(5) Uani 1 1 d .
O2 O 0.12495(12) 0.39044(16) 0.69189(10) 0.0184(5) Uani 1 1 d .
O3 O 0.61857(12) 0.21143(16) 0.70245(11) 0.0213(6) Uani 1 1 d .
O4 O 0.62639(12) 0.05886(16) 0.76859(11) 0.0223(6) Uani 1 1 d .
O5 O 0.30013(14) 0.78890(17) 0.60405(11) 0.0296(6) Uani 1 1 d .
O6 O 0.33305(13) 0.96413(16) 0.58738(11) 0.0258(6) Uani 1 1 d .
O7 O 0.45096(16) 0.8333(2) 0.62245(14) 0.0500(9) Uani 1 1 d .
H7A H 0.4195 0.8336 0.5921 0.060 Uiso 1 1 d R
O8 O 0.25025(12) 0.93040(16) 0.68649(10) 0.0212(5) Uani 1 1 d .
H8A H 0.2523 0.9862 0.6962 0.025 Uiso 1 1 d R
O9 O 0.84788(13) 0.65361(16) 0.56827(11) 0.0239(6) Uani 1 1 d .
O10 O 0.78957(13) 0.81518(17) 0.59178(11) 0.0257(6) Uani 1 1 d .
O11 O 0.94104(14) 0.80498(19) 0.61348(13) 0.0374(7) Uani 1 1 d .
H11A H 0.9132 0.8287 0.5873 0.045 Uiso 1 1 d R
O12 O 0.75181(13) 0.65285(16) 0.65667(12) 0.0270(6) Uani 1 1 d .
H12A H 0.7565 0.6175 0.6861 0.032 Uiso 1 1 d R
O13 O 0.40341(18) 0.7238(2) 0.53087(13) 0.0508(9) Uani 1 1 d .
O14 O 0.95121(16) 0.3465(2) 0.01577(14) 0.0516(9) Uani 1 1 d .
H14 H 0.9504 0.3229 -0.0172 0.062 Uiso 1 1 calc R
O15 O 1.0218(2) 0.5007(3) 0.0358(3) 0.0969(16) Uani 1 1 d .
H15 H 0.9971 0.4563 0.0362 0.116 Uiso 1 1 calc R
O16 O 0.8905(2) 0.0648(3) 0.53343(19) 0.0896(15) Uani 1 1 d .
O17 O 0.4830(3) 0.6556(3) 0.9416(2) 0.0971(15) Uani 1 1 d .
O18 O 0.8881(3) 0.8904(4) 0.5198(2) 0.0975(15) Uani 1 1 d .
O19 O 0.4081(2) 0.5442(2) 0.53526(14) 0.0625(11) Uani 1 1 d .
H19 H 0.4054 0.5166 0.5691 0.075 Uiso 1 1 d R
O20 O 0.39501(16) 0.5196(2) 0.96316(13) 0.0464(8) Uani 1 1 d .
H20 H 0.4077 0.4686 0.9569 0.056 Uiso 1 1 calc R
N1 N 0.50891(14) 0.19835(19) 0.77968(13) 0.0179(6) Uani 1 1 d .
N2 N 0.24589(14) 0.42950(19) 0.78613(12) 0.0176(6) Uani 1 1 d .
N3 N 0.43071(16) 0.3607(2) 0.90969(14) 0.0274(7) Uani 1 1 d .
N4 N 0.34193(13) 0.28542(19) 0.69559(12) 0.0150(6) Uani 1 1 d .
N5 N 0.25930(14) 0.09092(19) 0.74542(13) 0.0165(6) Uani 1 1 d .
N6 N 0.32303(13) 0.20721(18) 0.79068(12) 0.0142(6) Uani 1 1 d .
N7 N 0.42357(15) 0.4830(2) 0.65048(14) 0.0239(7) Uani 1 1 d .
N8 N 0.41588(14) 0.41409(19) 0.73952(13) 0.0169(6) Uani 1 1 d .
N9 N 0.62325(13) 0.31086(19) 0.80872(12) 0.0160(6) Uani 1 1 d .
N10 N 0.64206(14) 0.16278(18) 0.87275(13) 0.0182(6) Uani 1 1 d .
N11 N 0.13554(13) 0.30831(18) 0.80474(12) 0.0145(6) Uani 1 1 d .
N12 N 0.13303(14) 0.46593(18) 0.85631(12) 0.0154(6) Uani 1 1 d .
N13 N 0.01186(14) 0.4071(2) 0.76431(13) 0.0201(7) Uani 1 1 d .
N14 N -0.05742(17) 0.2631(2) 0.90675(15) 0.0320(8) Uani 1 1 d .
N15 N 0.74426(14) 0.1955(2) 0.79115(13) 0.0209(7) Uani 1 1 d .
N16 N -0.08365(17) 0.1023(2) 0.65619(16) 0.0357(9) Uani 1 1 d .
N17 N -0.08355(15) 0.1854(2) 0.74129(14) 0.0234(7) Uani 1 1 d .
N18 N -0.23143(15) 0.5163(2) 0.73503(14) 0.0252(7) Uani 1 1 d .
N19 N -0.16769(14) 0.40358(19) 0.78276(13) 0.0171(6) Uani 1 1 d .
N20 N -0.15465(14) 0.3125(2) 0.69217(13) 0.0201(7) Uani 1 1 d .
N21 N 0.36953(14) 0.80154(19) 0.72201(13) 0.0200(6) Uani 1 1 d .
N22 N 0.39932(14) 0.96863(18) 0.70422(13) 0.0170(6) Uani 1 1 d .
N23 N 0.84517(14) 0.7942(2) 0.71200(13) 0.0205(7) Uani 1 1 d .
N24 N 0.91335(14) 0.65168(19) 0.68655(12) 0.0185(6) Uani 1 1 d .
N25 N 0.7991(2) 0.1212(3) 0.97432(17) 0.0450(10) Uani 1 1 d .
C1 C 0.45996(17) 0.2415(2) 0.77793(14) 0.0138(7) Uani 1 1 d .
C2 C 0.29447(17) 0.3875(2) 0.78398(14) 0.0143(7) Uani 1 1 d .
C3 C 0.40987(17) 0.3433(2) 0.86055(15) 0.0169(7) Uani 1 1 d .
C4 C 0.30179(16) 0.2130(2) 0.68325(15) 0.0155(7) Uani 1 1 d .
C5 C 0.27247(18) 0.1944(3) 0.62495(16) 0.0229(8) Uani 1 1 d .
H5 H 0.2447 0.1443 0.6159 0.027 Uiso 1 1 calc R
C6 C 0.28606(19) 0.2535(3) 0.58014(17) 0.0262(9) Uani 1 1 d .
H6 H 0.2659 0.2435 0.5407 0.031 Uiso 1 1 calc R
C7 C 0.32828(19) 0.3256(3) 0.59313(16) 0.0249(8) Uani 1 1 d .
H7 H 0.3383 0.3637 0.5629 0.030 Uiso 1 1 calc R
C8 C 0.35607(17) 0.3411(2) 0.65248(15) 0.0183(7) Uani 1 1 d .
C9 C 0.39964(17) 0.4144(2) 0.67858(15) 0.0161(7) Uani 1 1 d .
C10 C 0.45824(18) 0.5339(2) 0.69686(17) 0.0216(8) Uani 1 1 d .
C11 C 0.49307(19) 0.6153(2) 0.69469(19) 0.0272(9) Uani 1 1 d .
H11 H 0.4952 0.6441 0.6584 0.033 Uiso 1 1 calc R
C12 C 0.5243(2) 0.6518(3) 0.7482(2) 0.0309(10) Uani 1 1 d .
H12 H 0.5492 0.7049 0.7478 0.037 Uiso 1 1 calc R
C13 C 0.51911(19) 0.6101(3) 0.80285(19) 0.0277(9) Uani 1 1 d .
H160 H 0.5403 0.6366 0.8381 0.033 Uiso 1 1 calc R
C14 C 0.48319(19) 0.5301(2) 0.80631(17) 0.0231(8) Uani 1 1 d .
H14A H 0.4791 0.5034 0.8429 0.028 Uiso 1 1 calc R
C15 C 0.45378(17) 0.4925(2) 0.75239(16) 0.0186(8) Uani 1 1 d .
C16 C 0.29391(16) 0.1666(2) 0.73849(15) 0.0161(7) Uani 1 1 d .
C17 C 0.30493(17) 0.1532(2) 0.83570(16) 0.0174(7) Uani 1 1 d .
C18 C 0.31885(18) 0.1599(2) 0.89788(16) 0.0199(8) Uani 1 1 d .
H18 H 0.3451 0.2066 0.9166 0.024 Uiso 1 1 calc R
C19 C 0.29164(19) 0.0933(3) 0.93052(17) 0.0256(9) Uani 1 1 d .
H19A H 0.3001 0.0953 0.9722 0.031 Uiso 1 1 calc R
C20 C 0.2515(2) 0.0227(3) 0.90244(18) 0.0285(9) Uani 1 1 d .
H20A H 0.2338 -0.0202 0.9260 0.034 Uiso 1 1 calc R
C21 C 0.23801(19) 0.0158(2) 0.84133(17) 0.0236(8) Uani 1 1 d .
H21 H 0.2118 -0.0313 0.8231 0.028 Uiso 1 1 calc R
C22 C 0.26478(17) 0.0819(2) 0.80713(16) 0.0170(7) Uani 1 1 d .
C23 C 0.65767(18) 0.2474(2) 0.90691(16) 0.0206(8) Uani 1 1 d .
H23 H 0.7064 0.2619 0.9056 0.025 Uiso 1 1 calc R
C24 C 0.61397(17) 0.3207(2) 0.87262(14) 0.0185(7) Uani 1 1 d .
H24 H 0.5653 0.3079 0.8756 0.022 Uiso 1 1 calc R
C25 C 0.63096(19) 0.4115(2) 0.90123(16) 0.0225(8) Uani 1 1 d .
H25A H 0.6011 0.4567 0.8803 0.027 Uiso 1 1 calc R
H25B H 0.6785 0.4271 0.8980 0.027 Uiso 1 1 calc R
C26 C 0.6209(2) 0.4094(3) 0.96689(17) 0.0293(9) Uani 1 1 d .
H26A H 0.6339 0.4668 0.9852 0.035 Uiso 1 1 calc R
H26B H 0.5724 0.3992 0.9698 0.035 Uiso 1 1 calc R
C27 C 0.6639(2) 0.3368(3) 1.00033(17) 0.0310(9) Uani 1 1 d .
H27A H 0.6553 0.3360 1.0417 0.037 Uiso 1 1 calc R
H27B H 0.7126 0.3499 1.0003 0.037 Uiso 1 1 calc R
C28 C 0.6475(2) 0.2445(3) 0.97240(15) 0.0272(9) Uani 1 1 d .
H28A H 0.6778 0.1999 0.9935 0.033 Uiso 1 1 calc R
H28B H 0.6000 0.2283 0.9756 0.033 Uiso 1 1 calc R
C29 C 0.64576(18) 0.0868(2) 0.89884(17) 0.0218(8) Uani 1 1 d .
H29 H 0.6491 0.0867 0.9404 0.026 Uiso 1 1 calc R
C30 C 0.64526(18) 0.0011(2) 0.86940(18) 0.0258(9) Uani 1 1 d .
C31 C 0.6564(2) -0.0754(3) 0.9061(2) 0.0384(10) Uani 1 1 d .
H31 H 0.6587 -0.0692 0.9474 0.046 Uiso 1 1 calc R
C32 C 0.6639(2) -0.1578(3) 0.8828(2) 0.0469(12) Uani 1 1 d .
H32 H 0.6720 -0.2075 0.9076 0.056 Uiso 1 1 calc R
C33 C 0.6594(2) -0.1667(3) 0.8208(3) 0.0509(13) Uani 1 1 d .
H33 H 0.6650 -0.2230 0.8046 0.061 Uiso 1 1 calc R
C34 C 0.6467(2) -0.0944(3) 0.7826(2) 0.0371(11) Uani 1 1 d .
H34 H 0.6428 -0.1027 0.7414 0.045 Uiso 1 1 calc R
C35 C 0.63973(17) -0.0071(2) 0.80642(19) 0.0247(9) Uani 1 1 d .
C36 C 0.62053(17) 0.3779(2) 0.77302(15) 0.0179(8) Uani 1 1 d .
H36 H 0.6199 0.4345 0.7900 0.021 Uiso 1 1 calc R
C37 C 0.61846(17) 0.3735(2) 0.70939(16) 0.0189(8) Uani 1 1 d .
C38 C 0.61304(18) 0.4544(3) 0.67749(17) 0.0247(9) Uani 1 1 d .
H38 H 0.6135 0.5080 0.6985 0.030 Uiso 1 1 calc R
C39 C 0.60714(19) 0.4564(3) 0.61592(18) 0.0309(9) Uani 1 1 d .
H39 H 0.6033 0.5107 0.5956 0.037 Uiso 1 1 calc R
C40 C 0.6070(2) 0.3767(3) 0.58458(17) 0.0309(9) Uani 1 1 d .
H40 H 0.6031 0.3777 0.5430 0.037 Uiso 1 1 calc R
C41 C 0.61242(18) 0.2960(3) 0.61444(16) 0.0247(8) Uani 1 1 d .
H41 H 0.6127 0.2433 0.5925 0.030 Uiso 1 1 calc R
C42 C 0.61759(17) 0.2913(2) 0.67708(16) 0.0189(8) Uani 1 1 d .
C43 C 0.15571(17) 0.3081(2) 0.87081(14) 0.0155(7) Uani 1 1 d .
H43 H 0.2059 0.3175 0.8791 0.019 Uiso 1 1 calc R
C44 C 0.12057(17) 0.3890(2) 0.89524(14) 0.0160(7) Uani 1 1 d .
H44 H 0.0706 0.3776 0.8901 0.019 Uiso 1 1 calc R
C45 C 0.14533(19) 0.4019(2) 0.96186(15) 0.0220(8) Uani 1 1 d .
H45A H 0.1213 0.4521 0.9767 0.026 Uiso 1 1 calc R
H45B H 0.1946 0.4149 0.9682 0.026 Uiso 1 1 calc R
C46 C 0.13123(19) 0.3171(2) 0.99591(16) 0.0240(8) Uani 1 1 d .
H46A H 0.1501 0.3240 1.0379 0.029 Uiso 1 1 calc R
H46B H 0.0816 0.3083 0.9933 0.029 Uiso 1 1 calc R
C47 C 0.1636(2) 0.2352(2) 0.97050(16) 0.0247(8) Uani 1 1 d .
H47A H 0.2136 0.2412 0.9770 0.030 Uiso 1 1 calc R
H47B H 0.1517 0.1822 0.9916 0.030 Uiso 1 1 calc R
C48 C 0.13883(18) 0.2239(2) 0.90386(15) 0.0206(8) Uani 1 1 d .
H48A H 0.0893 0.2134 0.8972 0.025 Uiso 1 1 calc R
H48B H 0.1615 0.1727 0.8887 0.025 Uiso 1 1 calc R
C49 C 0.15318(17) 0.5424(2) 0.87713(16) 0.0180(7) Uani 1 1 d .
H49 H 0.1592 0.5495 0.9186 0.022 Uiso 1 1 calc R
C50 C 0.16725(17) 0.6183(2) 0.84191(16) 0.0177(7) Uani 1 1 d .
C51 C 0.19743(18) 0.6938(2) 0.87234(16) 0.0223(8) Uani 1 1 d .
H51 H 0.2087 0.6922 0.9138 0.027 Uiso 1 1 calc R
C52 C 0.2105(2) 0.7699(2) 0.84174(17) 0.0269(9) Uani 1 1 d .
H52 H 0.2314 0.8190 0.8622 0.032 Uiso 1 1 calc R
C53 C 0.19208(19) 0.7727(2) 0.77999(17) 0.0251(8) Uani 1 1 d .
H53 H 0.2007 0.8244 0.7593 0.030 Uiso 1 1 calc R
C54 C 0.16126(18) 0.7006(2) 0.74849(17) 0.0232(8) Uani 1 1 d .
H54 H 0.1484 0.7046 0.7072 0.028 Uiso 1 1 calc R
C55 C 0.14922(16) 0.6211(2) 0.77862(15) 0.0153(7) Uani 1 1 d .
C56 C 0.12634(16) 0.2362(2) 0.77339(15) 0.0152(7) Uani 1 1 d .
H56 H 0.1291 0.1821 0.7940 0.018 Uiso 1 1 calc R
C57 C 0.11214(17) 0.2327(2) 0.70911(15) 0.0168(7) Uani 1 1 d .
C58 C 0.11368(17) 0.3081(2) 0.67171(15) 0.0174(7) Uani 1 1 d .
C59 C 0.10384(18) 0.2952(3) 0.60904(16) 0.0240(8) Uani 1 1 d .
H59 H 0.1060 0.3438 0.5836 0.029 Uiso 1 1 calc R
C60 C 0.09122(19) 0.2117(3) 0.58564(17) 0.0274(9) Uani 1 1 d .
H60 H 0.0849 0.2044 0.5442 0.033 Uiso 1 1 calc R
C61 C 0.08754(19) 0.1376(2) 0.62159(17) 0.0261(9) Uani 1 1 d .
H61 H 0.0771 0.0817 0.6046 0.031 Uiso 1 1 calc R
C62 C 0.09951(17) 0.1475(2) 0.68305(16) 0.0198(8) Uani 1 1 d .
H62 H 0.0992 0.0974 0.7075 0.024 Uiso 1 1 calc R
C63 C -0.03583(18) 0.3625(2) 0.76718(15) 0.0181(8) Uani 1 1 d .
C64 C -0.20333(18) 0.2292(2) 0.78657(14) 0.0172(7) Uani 1 1 d .
C65 C -0.08143(18) 0.2729(2) 0.85737(17) 0.0209(8) Uani 1 1 d .
C66 C -0.19139(18) 0.3871(3) 0.67728(16) 0.0246(8) Uani 1 1 d .
C67 C -0.21977(19) 0.4009(3) 0.61740(17) 0.0326(10) Uani 1 1 d .
H67 H -0.2442 0.4532 0.6064 0.039 Uiso 1 1 calc R
C68 C -0.2119(2) 0.3386(4) 0.57538(18) 0.0437(12) Uani 1 1 d .
H68 H -0.2311 0.3477 0.5356 0.052 Uiso 1 1 calc R
C69 C -0.1747(2) 0.2606(3) 0.59201(18) 0.0389(11) Uani 1 1 d .
H69 H -0.1698 0.2167 0.5637 0.047 Uiso 1 1 calc R
C70 C -0.14492(19) 0.2493(3) 0.65160(17) 0.0281(9) Uani 1 1 d .
C71 C -0.10373(19) 0.1761(3) 0.68047(18) 0.0309(10) Uani 1 1 d .
C72 C -0.0473(2) 0.0583(3) 0.7045(2) 0.0407(12) Uani 1 1 d .
C73 C -0.04623(19) 0.1097(2) 0.7578(2) 0.0287(10) Uani 1 1 d .
C74 C -0.0110(2) 0.0816(3) 0.8116(2) 0.0340(10) Uani 1 1 d .
H74 H -0.0111 0.1156 0.8461 0.041 Uiso 1 1 calc R
C75 C 0.0250(2) 0.0007(3) 0.8132(3) 0.0487(14) Uani 1 1 d .
H75 H 0.0498 -0.0195 0.8490 0.058 Uiso 1 1 calc R
C76 C 0.0234(3) -0.0503(3) 0.7599(3) 0.0584(17) Uani 1 1 d .
H76 H 0.0476 -0.1041 0.7617 0.070 Uiso 1 1 calc R
C77 C -0.0116(2) -0.0241(3) 0.7068(3) 0.0520(15) Uani 1 1 d .
H77 H -0.0122 -0.0592 0.6727 0.062 Uiso 1 1 calc R
C78 C -0.19753(17) 0.4404(2) 0.73042(16) 0.0193(8) Uani 1 1 d .
C79 C -0.22552(17) 0.5307(2) 0.79601(17) 0.0220(8) Uani 1 1 d .
C80 C -0.25245(19) 0.5973(3) 0.82893(19) 0.0302(9) Uani 1 1 d .
H80 H -0.2795 0.6428 0.8096 0.036 Uiso 1 1 calc R
C81 C -0.2385(2) 0.5949(3) 0.89000(19) 0.0307(9) Uani 1 1 d .
H81 H -0.2567 0.6391 0.9123 0.037 Uiso 1 1 calc R
C82 C -0.19736(19) 0.5271(3) 0.91977(18) 0.0267(9) Uani 1 1 d .
H82 H -0.1884 0.5278 0.9614 0.032 Uiso 1 1 calc R
C83 C -0.16990(18) 0.4595(2) 0.88915(16) 0.0209(8) Uani 1 1 d .
H83 H -0.1425 0.4149 0.9091 0.025 Uiso 1 1 calc R
C84 C -0.18505(17) 0.4611(2) 0.82681(16) 0.0178(8) Uani 1 1 d .
C85 C 0.40235(17) 0.9427(2) 0.76817(15) 0.0195(7) Uani 1 1 d .
H85 H 0.3558 0.9505 0.7789 0.023 Uiso 1 1 calc R
C86 C 0.41839(17) 0.8426(2) 0.77102(15) 0.0197(8) Uani 1 1 d .
H86 H 0.4656 0.8340 0.7619 0.024 Uiso 1 1 calc R
C87 C 0.41507(19) 0.8064(3) 0.83394(15) 0.0243(8) Uani 1 1 d .
H87A H 0.3682 0.8121 0.8433 0.029 Uiso 1 1 calc R
H87B H 0.4273 0.7435 0.8356 0.029 Uiso 1 1 calc R
C88 C 0.4647(2) 0.8579(3) 0.87973(16) 0.0280(9) Uani 1 1 d .
H88A H 0.5118 0.8473 0.8726 0.034 Uiso 1 1 calc R
H88B H 0.4604 0.8365 0.9197 0.034 Uiso 1 1 calc R
C89 C 0.4497(2) 0.9583(2) 0.87627(16) 0.0274(9) Uani 1 1 d .
H89A H 0.4836 0.9894 0.9046 0.033 Uiso 1 1 calc R
H89B H 0.4043 0.9694 0.8876 0.033 Uiso 1 1 calc R
C90 C 0.45189(18) 0.9954(2) 0.81313(15) 0.0209(8) Uani 1 1 d .
H90A H 0.4387 1.0581 0.8117 0.025 Uiso 1 1 calc R
H90B H 0.4986 0.9908 0.8033 0.025 Uiso 1 1 calc R
C91 C 0.30504(17) 0.6725(2) 0.67872(16) 0.0215(8) Uani 1 1 d .
C92 C 0.34832(18) 0.7192(2) 0.72480(16) 0.0209(8) Uani 1 1 d .
H92 H 0.3628 0.6881 0.7601 0.025 Uiso 1 1 calc R
C93 C 0.28420(18) 0.5853(2) 0.69224(17) 0.0235(8) Uani 1 1 d .
H93 H 0.2994 0.5616 0.7300 0.028 Uiso 1 1 calc R
C94 C 0.24216(19) 0.5345(2) 0.65129(17) 0.0260(9) Uani 1 1 d .
H94 H 0.2277 0.4779 0.6613 0.031 Uiso 1 1 calc R
C95 C 0.2217(2) 0.5699(3) 0.5944(2) 0.0371(11) Uani 1 1 d .
H95 H 0.1941 0.5359 0.5657 0.045 Uiso 1 1 calc R
C96 C 0.2418(2) 0.6549(3) 0.57982(18) 0.0358(11) Uani 1 1 d .
H96 H 0.2275 0.6769 0.5415 0.043 Uiso 1 1 calc R
C97 C 0.2828(2) 0.7080(2) 0.62143(17) 0.0260(9) Uani 1 1 d .
C98 C 0.42959(18) 1.0387(2) 0.68689(16) 0.0193(8) Uani 1 1 d .
H98 H 0.4576 1.0719 0.7157 0.023 Uiso 1 1 calc R
C99 C 0.42257(19) 1.0684(2) 0.62565(16) 0.0218(8) Uani 1 1 d .
C100 C 0.37406(18) 1.0321(2) 0.57923(16) 0.0203(8) Uani 1 1 d .
C101 C 0.3673(2) 1.0726(3) 0.52259(17) 0.0267(9) Uani 1 1 d .
H101 H 0.3347 1.0504 0.4920 0.032 Uiso 1 1 calc R
C102 C 0.4069(2) 1.1429(3) 0.51124(17) 0.0275(9) Uani 1 1 d .
H102 H 0.4012 1.1678 0.4730 0.033 Uiso 1 1 calc R
C103 C 0.4567(2) 1.1792(3) 0.55615(18) 0.0320(9) Uani 1 1 d .
H103 H 0.4844 1.2268 0.5477 0.038 Uiso 1 1 calc R
C104 C 0.4636(2) 1.1429(3) 0.61288(17) 0.0259(9) Uani 1 1 d .
H104 H 0.4955 1.1673 0.6432 0.031 Uiso 1 1 calc R
C105 C 0.1862(2) 0.9239(3) 0.64784(19) 0.0354(10) Uani 1 1 d .
H10A H 0.1787 0.8631 0.6348 0.053 Uiso 1 1 calc R
H10B H 0.1872 0.9619 0.6136 0.053 Uiso 1 1 calc R
H10C H 0.1492 0.9423 0.6690 0.053 Uiso 1 1 calc R
C106 C 0.5185(3) 0.8554(4) 0.6290(3) 0.0650(16) Uani 1 1 d .
H10D H 0.5248 0.9136 0.6469 0.097 Uiso 1 1 calc R
H10E H 0.5340 0.8560 0.5904 0.097 Uiso 1 1 calc R
H10F H 0.5449 0.8123 0.6543 0.097 Uiso 1 1 calc R
C107 C 0.93724(17) 0.6926(2) 0.74576(15) 0.0211(8) Uani 1 1 d .
H107 H 0.9723 0.7376 0.7403 0.025 Uiso 1 1 calc R
C108 C 0.87575(18) 0.7409(2) 0.76451(15) 0.0210(8) Uani 1 1 d .
H108 H 0.8417 0.6953 0.7714 0.025 Uiso 1 1 calc R
C109 C 0.89443(19) 0.7920(3) 0.82282(16) 0.0254(8) Uani 1 1 d .
H10G H 0.8529 0.8173 0.8350 0.030 Uiso 1 1 calc R
H10H H 0.9255 0.8408 0.8168 0.030 Uiso 1 1 calc R
C110 C 0.9296(2) 0.7295(3) 0.87228(16) 0.0319(9) Uani 1 1 d .
H163 H 0.9455 0.7642 0.9080 0.038 Uiso 1 1 calc R
H11B H 0.8962 0.6861 0.8824 0.038 Uiso 1 1 calc R
C111 C 0.99097(19) 0.6807(3) 0.85189(17) 0.0329(10) Uani 1 1 d .
H11C H 1.0261 0.7240 0.8452 0.039 Uiso 1 1 calc R
H11D H 1.0110 0.6402 0.8833 0.039 Uiso 1 1 calc R
C112 C 0.96928(19) 0.6277(3) 0.79430(16) 0.0252(8) Uani 1 1 d .
H11E H 1.0093 0.5985 0.7819 0.030 Uiso 1 1 calc R
H11F H 0.9358 0.5821 0.8010 0.030 Uiso 1 1 calc R
C113 C 0.94084(18) 0.5794(2) 0.66998(16) 0.0202(8) Uani 1 1 d .
H113 H 0.9735 0.5515 0.6981 0.024 Uiso 1 1 calc R
C114 C 0.92579(18) 0.5376(2) 0.61208(15) 0.0209(8) Uani 1 1 d .
C115 C 0.87960(18) 0.5760(2) 0.56491(15) 0.0190(8) Uani 1 1 d .
C116 C 0.8666(2) 0.5290(3) 0.51022(16) 0.0265(9) Uani 1 1 d .
H116 H 0.8352 0.5515 0.4788 0.032 Uiso 1 1 calc R
C117 C 0.9012(2) 0.4482(3) 0.50322(17) 0.0315(10) Uani 1 1 d .
H117 H 0.8929 0.4178 0.4669 0.038 Uiso 1 1 calc R
C118 C 0.9478(2) 0.4129(3) 0.54989(17) 0.0309(10) Uani 1 1 d .
H118 H 0.9707 0.3595 0.5448 0.037 Uiso 1 1 calc R
C119 C 0.9594(2) 0.4572(3) 0.60286(17) 0.0274(9) Uani 1 1 d .
H119 H 0.9907 0.4335 0.6339 0.033 Uiso 1 1 calc R
C120 C 0.82045(19) 0.8734(2) 0.71676(16) 0.0246(8) Uani 1 1 d .
H120 H 0.8255 0.8979 0.7551 0.030 Uiso 1 1 calc R
C121 C 0.78600(19) 0.9273(2) 0.66926(17) 0.0241(8) Uani 1 1 d .
C122 C 0.7634(2) 1.0122(3) 0.68348(19) 0.0302(9) Uani 1 1 d .
H122 H 0.7721 1.0316 0.7231 0.036 Uiso 1 1 calc R
C123 C 0.7292(2) 1.0675(3) 0.6414(2) 0.0337(10) Uani 1 1 d .
H123 H 0.7140 1.1234 0.6521 0.040 Uiso 1 1 calc R
C124 C 0.7172(2) 1.0392(3) 0.5824(2) 0.0351(10) Uani 1 1 d .
H124 H 0.6950 1.0771 0.5531 0.042 Uiso 1 1 calc R
C125 C 0.7378(2) 0.9556(3) 0.56682(19) 0.0312(10) Uani 1 1 d .
H125 H 0.7285 0.9374 0.5270 0.037 Uiso 1 1 calc R
C126 C 0.77236(19) 0.8974(2) 0.60939(18) 0.0256(9) Uani 1 1 d .
C127 C 0.68852(19) 0.6970(3) 0.6599(2) 0.0326(10) Uani 1 1 d .
H164 H 0.6787 0.7375 0.6267 0.049 Uiso 1 1 calc R
H12B H 0.6919 0.7299 0.6968 0.049 Uiso 1 1 calc R
H12C H 0.6520 0.6537 0.6584 0.049 Uiso 1 1 calc R
C128 C 1.0035(3) 0.7659(4) 0.6009(3) 0.0608(15) Uani 1 1 d .
H12D H 0.9931 0.7142 0.5760 0.091 Uiso 1 1 calc R
H12E H 1.0312 0.7485 0.6378 0.091 Uiso 1 1 calc R
H12F H 1.0285 0.8086 0.5804 0.091 Uiso 1 1 calc R
C129 C 0.8159(2) 0.0851(3) 0.9348(2) 0.0363(10) Uani 1 1 d .
C130 C 0.4437(3) 0.4869(3) 0.5010(2) 0.0461(12) Uani 1 1 d .
H13X H 0.4346 0.5042 0.4596 0.069 Uiso 1 1 calc R
H13Y H 0.4285 0.4265 0.5053 0.069 Uiso 1 1 calc R
H13C H 0.4925 0.4909 0.5147 0.069 Uiso 1 1 calc R
C131 C 0.3394(3) 0.5425(4) 0.9201(2) 0.0664(18) Uani 1 1 d .
H13D H 0.3140 0.4895 0.9067 0.100 Uiso 1 1 calc R
H13E H 0.3562 0.5706 0.8867 0.100 Uiso 1 1 calc R
H13F H 0.3095 0.5832 0.9372 0.100 Uiso 1 1 calc R
C132 C 0.8353(2) 0.0347(3) 0.8827(2) 0.0467(12) Uani 1 1 d .
H13G H 0.8014 -0.0109 0.8709 0.070 Uiso 1 1 calc R
H13H H 0.8799 0.0075 0.8938 0.070 Uiso 1 1 calc R
H13I H 0.8372 0.0750 0.8498 0.070 Uiso 1 1 calc R
C133 C 0.8909(2) 0.3271(4) 0.0380(2) 0.0523(13) Uani 1 1 d .
H13J H 0.8774 0.2666 0.0280 0.078 Uiso 1 1 calc R
H13K H 0.8551 0.3672 0.0209 0.078 Uiso 1 1 calc R
H13L H 0.8982 0.3338 0.0808 0.078 Uiso 1 1 calc R
C134 C 0.5414(3) 0.6639(4) 0.9869(3) 0.084(2) Uani 1 1 d .
H13M H 0.5703 0.6121 0.9864 0.125 Uiso 1 1 calc R
H13N H 0.5260 0.6690 1.0253 0.125 Uiso 1 1 calc R
H13O H 0.5672 0.7164 0.9794 0.125 Uiso 1 1 calc R
C135 C 0.9379(4) 0.1144(7) 0.5021(4) 0.108(3) Uani 1 1 d .
C136 C 0.9840(4) 0.5691(4) 0.0102(4) 0.094(2) Uani 1 1 d .
H13R H 0.9405 0.5713 0.0253 0.112 Uiso 1 1 calc R
H13S H 0.9759 0.5608 -0.0325 0.112 Uiso 1 1 calc R
H13T H 1.0086 0.6241 0.0194 0.112 Uiso 1 1 calc R
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'
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
C3 Fe1 N4 179.53(13) .
C3 Fe1 N8 99.22(14) .
N4 Fe1 N8 80.97(12) .
C3 Fe1 N6 99.33(13) .
N4 Fe1 N6 80.46(12) .
N8 Fe1 N6 161.34(12) .
C3 Fe1 C2 88.86(14) .
N4 Fe1 C2 90.72(12) .
N8 Fe1 C2 88.94(13) .
N6 Fe1 C2 89.49(13) .
C3 Fe1 C1 87.85(13) .
N4 Fe1 C1 92.57(12) .
N8 Fe1 C1 92.33(12) .
N6 Fe1 C1 90.30(12) .
C2 Fe1 C1 176.62(14) .
C65 Fe2 N20 178.93(14) .
C65 Fe2 N17 98.74(14) .
N20 Fe2 N17 81.32(13) .
C65 Fe2 N19 99.53(14) .
N20 Fe2 N19 80.43(12) .
N17 Fe2 N19 161.68(13) .
C65 Fe2 C64 90.64(14) .
N20 Fe2 C64 90.43(13) .
N17 Fe2 C64 90.57(13) .
N19 Fe2 C64 87.98(13) .
C65 Fe2 C63 87.99(15) .
N20 Fe2 C63 90.94(13) .
N17 Fe2 C63 93.64(13) .
N19 Fe2 C63 88.25(13) .
C64 Fe2 C63 175.72(14) .
O3 Mn1 O4 92.56(11) .
O3 Mn1 N9 93.15(11) .
O4 Mn1 N9 173.01(11) .
O3 Mn1 N10 175.08(11) .
O4 Mn1 N10 91.81(11) .
N9 Mn1 N10 82.66(11) .
O3 Mn1 N15 90.35(11) .
O4 Mn1 N15 94.75(11) .
N9 Mn1 N15 89.25(11) .
N10 Mn1 N15 87.04(11) .
O3 Mn1 N1 88.86(10) .
O4 Mn1 N1 95.73(10) .
N9 Mn1 N1 80.36(10) .
N10 Mn1 N1 92.96(11) .
N15 Mn1 N1 169.52(11) .
O2 Mn2 O1 93.56(10) .
O2 Mn2 N12 175.21(11) .
O1 Mn2 N12 91.01(11) .
O2 Mn2 N11 92.88(11) .
O1 Mn2 N11 173.56(11) .
N12 Mn2 N11 82.55(11) .
O2 Mn2 N13 89.91(11) .
O1 Mn2 N13 96.03(10) .
N12 Mn2 N13 91.01(11) .
N11 Mn2 N13 84.07(11) .
O2 Mn2 N2 91.65(10) .
O1 Mn2 N2 95.27(10) .
N12 Mn2 N2 86.53(11) .
N11 Mn2 N2 84.44(10) .
N13 Mn2 N2 168.47(11) .
O6 Mn3 O5 93.06(11) .
O6 Mn3 N22 91.75(11) .
O5 Mn3 N22 175.09(12) .
O6 Mn3 N21 174.03(12) .
O5 Mn3 N21 92.77(12) .
N22 Mn3 N21 82.40(12) .
O6 Mn3 O8 90.72(10) .
O5 Mn3 O8 93.99(11) .
N22 Mn3 O8 86.92(10) .
N21 Mn3 O8 90.12(10) .
O6 Mn3 O7 92.07(12) .
O5 Mn3 O7 90.02(12) .
N22 Mn3 O7 88.84(12) .
N21 Mn3 O7 86.67(12) .
O8 Mn3 O7 174.99(11) .
O6 Mn3 H7A 78.2 .
O5 Mn3 H7A 74.6 .
N22 Mn3 H7A 105.5 .
N21 Mn3 H7A 102.2 .
O8 Mn3 H7A 163.4 .
O7 Mn3 H7A 21.5 .
O9 Mn4 O10 94.31(10) .
O9 Mn4 N24 92.25(11) .
O10 Mn4 N24 170.65(12) .
O9 Mn4 N23 173.49(12) .
O10 Mn4 N23 91.74(11) .
N24 Mn4 N23 82.02(12) .
O9 Mn4 O12 89.85(11) .
O10 Mn4 O12 91.85(10) .
N24 Mn4 O12 94.83(10) .
N23 Mn4 O12 87.57(11) .
O9 Mn4 O11 90.63(11) .
O10 Mn4 O11 88.11(11) .
N24 Mn4 O11 85.16(11) .
N23 Mn4 O11 91.96(11) .
O12 Mn4 O11 179.53(10) .
C55 O1 Mn2 125.2(2) .
C58 O2 Mn2 128.0(2) .
C42 O3 Mn1 128.5(2) .
C35 O4 Mn1 128.7(2) .
C97 O5 Mn3 128.5(2) .
C100 O6 Mn3 125.9(2) .
C106 O7 Mn3 140.7(3) .
C106 O7 H7A 132.0 .
Mn3 O7 H7A 70.1 .
C105 O8 Mn3 117.5(2) .
C105 O8 H8A 103.1 .
Mn3 O8 H8A 113.2 .
C115 O9 Mn4 129.1(2) .
C126 O10 Mn4 129.2(2) .
C128 O11 Mn4 125.5(3) .
C128 O11 H11A 122.2 .
Mn4 O11 H11A 84.0 .
C127 O12 Mn4 121.4(2) .
C127 O12 H12A 104.4 .
Mn4 O12 H12A 118.9 .
C133 O14 H14 109.5 .
C136 O15 H15 109.5 .
C130 O19 H19 106.8 .
C131 O20 H20 109.5 .
C1 N1 Mn1 151.5(3) .
C2 N2 Mn2 145.8(3) .
C8 N4 C4 121.8(3) .
C8 N4 Fe1 118.7(2) .
C4 N4 Fe1 119.4(2) .
C16 N5 C22 103.4(3) .
C16 N6 C17 104.7(3) .
C16 N6 Fe1 113.9(2) .
C17 N6 Fe1 141.4(2) .
C9 N7 C10 103.4(3) .
C9 N8 C15 104.2(3) .
C9 N8 Fe1 114.0(2) .
C15 N8 Fe1 141.6(2) .
C36 N9 C24 122.1(3) .
C36 N9 Mn1 125.0(2) .
C24 N9 Mn1 112.5(2) .
C29 N10 C23 121.6(3) .
C29 N10 Mn1 125.8(2) .
C23 N10 Mn1 112.1(2) .
C56 N11 C43 123.0(3) .
C56 N11 Mn2 124.4(2) .
C43 N11 Mn2 112.6(2) .
C49 N12 C44 122.9(3) .
C49 N12 Mn2 124.0(2) .
C44 N12 Mn2 112.6(2) .
C63 N13 Mn2 153.2(3) .
C64 N15 Mn1 157.0(3) 1_655
C71 N16 C72 102.8(3) .
C73 N17 C71 104.6(3) .
C73 N17 Fe2 141.2(3) .
C71 N17 Fe2 114.1(3) .
C78 N18 C79 103.9(3) .
C78 N19 C84 104.6(3) .
C78 N19 Fe2 115.3(2) .
C84 N19 Fe2 140.1(2) .
C66 N20 C70 122.4(3) .
C66 N20 Fe2 118.8(2) .
C70 N20 Fe2 118.7(3) .
C92 N21 C86 122.0(3) .
C92 N21 Mn3 124.5(2) .
C86 N21 Mn3 113.3(2) .
C98 N22 C85 123.3(3) .
C98 N22 Mn3 125.1(2) .
C85 N22 Mn3 111.5(2) .
C120 N23 C108 122.8(3) .
C120 N23 Mn4 125.2(3) .
C108 N23 Mn4 112.0(2) .
C113 N24 C107 121.2(3) .
C113 N24 Mn4 125.5(2) .
C107 N24 Mn4 112.8(2) .
N1 C1 Fe1 177.7(3) .
N2 C2 Fe1 178.6(3) .
N3 C3 Fe1 179.2(3) .
N4 C4 C5 120.6(3) .
N4 C4 C16 109.8(3) .
C5 C4 C16 129.6(3) .
C4 C5 C6 117.7(3) .
C4 C5 H5 121.2 .
C6 C5 H5 121.2 .
C7 C6 C5 121.1(3) .
C7 C6 H6 119.4 .
C5 C6 H6 119.4 .
C6 C7 C8 118.6(3) .
C6 C7 H7 120.7 .
C8 C7 H7 120.7 .
N4 C8 C7 120.2(3) .
N4 C8 C9 110.1(3) .
C7 C8 C9 129.6(3) .
N7 C9 N8 115.9(3) .
N7 C9 C8 127.9(3) .
N8 C9 C8 116.2(3) .
N7 C10 C11 129.7(3) .
N7 C10 C15 110.0(3) .
C11 C10 C15 120.4(4) .
C12 C11 C10 118.0(4) .
C12 C11 H11 121.0 .
C10 C11 H11 121.0 .
C11 C12 C13 120.9(4) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C14 C13 C12 122.2(4) .
C14 C13 H160 118.9 .
C12 C13 H160 118.9 .
C15 C14 C13 116.6(4) .
C15 C14 H14A 121.7 .
C13 C14 H14A 121.7 .
C14 C15 N8 131.6(3) .
C14 C15 C10 121.9(3) .
N8 C15 C10 106.5(3) .
N5 C16 N6 115.3(3) .
N5 C16 C4 128.4(3) .
N6 C16 C4 116.2(3) .
N6 C17 C18 131.6(3) .
N6 C17 C22 106.7(3) .
C18 C17 C22 121.6(3) .
C19 C18 C17 116.6(3) .
C19 C18 H18 121.7 .
C17 C18 H18 121.7 .
C18 C19 C20 122.0(4) .
C18 C19 H19A 119.0 .
C20 C19 H19A 119.0 .
C21 C20 C19 121.6(3) .
C21 C20 H20A 119.2 .
C19 C20 H20A 119.2 .
C20 C21 C22 117.9(4) .
C20 C21 H21 121.1 .
C22 C21 H21 121.1 .
N5 C22 C21 129.8(3) .
N5 C22 C17 109.8(3) .
C21 C22 C17 120.3(3) .
N10 C23 C28 115.7(3) .
N10 C23 C24 106.8(3) .
C28 C23 C24 111.7(3) .
N10 C23 H23 107.4 .
C28 C23 H23 107.4 .
C24 C23 H23 107.4 .
N9 C24 C25 116.8(3) .
N9 C24 C23 106.4(3) .
C25 C24 C23 110.7(3) .
N9 C24 H24 107.5 .
C25 C24 H24 107.5 .
C23 C24 H24 107.5 .
C24 C25 C26 110.1(3) .
C24 C25 H25A 109.6 .
C26 C25 H25A 109.6 .
C24 C25 H25B 109.6 .
C26 C25 H25B 109.6 .
H25A C25 H25B 108.2 .
C27 C26 C25 111.2(3) .
C27 C26 H26A 109.4 .
C25 C26 H26A 109.4 .
C27 C26 H26B 109.4 .
C25 C26 H26B 109.4 .
H26A C26 H26B 108.0 .
C26 C27 C28 112.0(3) .
C26 C27 H27A 109.2 .
C28 C27 H27A 109.2 .
C26 C27 H27B 109.2 .
C28 C27 H27B 109.2 .
H27A C27 H27B 107.9 .
C23 C28 C27 109.0(3) .
C23 C28 H28A 109.9 .
C27 C28 H28A 109.9 .
C23 C28 H28B 109.9 .
C27 C28 H28B 109.9 .
H28A C28 H28B 108.3 .
N10 C29 C30 125.6(3) .
N10 C29 H29 117.2 .
C30 C29 H29 117.2 .
C31 C30 C35 120.1(4) .
C31 C30 C29 117.4(4) .
C35 C30 C29 122.2(3) .
C32 C31 C30 121.7(4) .
C32 C31 H31 119.1 .
C30 C31 H31 119.1 .
C31 C32 C33 118.7(4) .
C31 C32 H32 120.6 .
C33 C32 H32 120.6 .
C34 C33 C32 122.1(4) .
C34 C33 H33 119.0 .
C32 C33 H33 119.0 .
C33 C34 C35 120.0(4) .
C33 C34 H34 120.0 .
C35 C34 H34 120.0 .
O4 C35 C30 124.7(3) .
O4 C35 C34 117.8(4) .
C30 C35 C34 117.4(4) .
N9 C36 C37 125.9(3) .
N9 C36 H36 117.1 .
C37 C36 H36 117.1 .
C38 C37 C42 119.1(3) .
C38 C37 C36 117.6(3) .
C42 C37 C36 123.2(3) .
C39 C38 C37 121.7(4) .
C39 C38 H38 119.2 .
C37 C38 H38 119.2 .
C38 C39 C40 119.3(4) .
C38 C39 H39 120.4 .
C40 C39 H39 120.4 .
C41 C40 C39 120.7(3) .
C41 C40 H40 119.7 .
C39 C40 H40 119.7 .
C40 C41 C42 121.6(4) .
C40 C41 H41 119.2 .
C42 C41 H41 119.2 .
O3 C42 C41 118.3(3) .
O3 C42 C37 123.9(3) .
C41 C42 C37 117.7(3) .
N11 C43 C48 116.6(3) .
N11 C43 C44 106.9(3) .
C48 C43 C44 109.8(3) .
N11 C43 H43 107.8 .
C48 C43 H43 107.8 .
C44 C43 H43 107.8 .
N12 C44 C45 115.4(3) .
N12 C44 C43 106.2(2) .
C45 C44 C43 111.1(3) .
N12 C44 H44 108.0 .
C45 C44 H44 108.0 .
C43 C44 H44 108.0 .
C44 C45 C46 109.6(3) .
C44 C45 H45A 109.7 .
C46 C45 H45A 109.7 .
C44 C45 H45B 109.7 .
C46 C45 H45B 109.7 .
H45A C45 H45B 108.2 .
C47 C46 C45 111.3(3) .
C47 C46 H46A 109.4 .
C45 C46 H46A 109.4 .
C47 C46 H46B 109.4 .
C45 C46 H46B 109.4 .
H46A C46 H46B 108.0 .
C48 C47 C46 111.7(3) .
C48 C47 H47A 109.3 .
C46 C47 H47A 109.3 .
C48 C47 H47B 109.3 .
C46 C47 H47B 109.3 .
H47A C47 H47B 107.9 .
C47 C48 C43 109.3(3) .
C47 C48 H48A 109.8 .
C43 C48 H48A 109.8 .
C47 C48 H48B 109.8 .
C43 C48 H48B 109.8 .
H48A C48 H48B 108.3 .
N12 C49 C50 125.3(3) .
N12 C49 H49 117.3 .
C50 C49 H49 117.3 .
C51 C50 C55 119.5(3) .
C51 C50 C49 117.7(3) .
C55 C50 C49 122.7(3) .
C52 C51 C50 121.0(3) .
C52 C51 H51 119.5 .
C50 C51 H51 119.5 .
C51 C52 C53 119.3(3) .
C51 C52 H52 120.4 .
C53 C52 H52 120.4 .
C54 C53 C52 121.5(3) .
C54 C53 H53 119.2 .
C52 C53 H53 119.2 .
C53 C54 C55 120.2(3) .
C53 C54 H54 119.9 .
C55 C54 H54 119.9 .
O1 C55 C54 118.5(3) .
O1 C55 C50 123.1(3) .
C54 C55 C50 118.4(3) .
N11 C56 C57 125.1(3) .
N11 C56 H56 117.4 .
C57 C56 H56 117.4 .
C62 C57 C58 119.4(3) .
C62 C57 C56 116.7(3) .
C58 C57 C56 123.8(3) .
O2 C58 C57 123.8(3) .
O2 C58 C59 117.7(3) .
C57 C58 C59 118.5(3) .
C60 C59 C58 120.2(3) .
C60 C59 H59 119.9 .
C58 C59 H59 119.9 .
C59 C60 C61 122.0(3) .
C59 C60 H60 119.0 .
C61 C60 H60 119.0 .
C62 C61 C60 119.2(3) .
C62 C61 H61 120.4 .
C60 C61 H61 120.4 .
C61 C62 C57 120.6(3) .
C61 C62 H62 119.7 .
C57 C62 H62 119.7 .
N13 C63 Fe2 176.7(3) .
N15 C64 Fe2 176.0(3) 1_455
N14 C65 Fe2 178.0(3) .
N20 C66 C67 119.1(4) .
N20 C66 C78 110.7(3) .
C67 C66 C78 130.1(4) .
C68 C67 C66 120.3(4) .
C68 C67 H67 119.8 .
C66 C67 H67 119.8 .
C67 C68 C69 119.6(4) .
C67 C68 H68 120.2 .
C69 C68 H68 120.2 .
C70 C69 C68 119.3(4) .
C70 C69 H69 120.4 .
C68 C69 H69 120.4 .
N20 C70 C69 119.2(4) .
N20 C70 C71 110.3(3) .
C69 C70 C71 130.5(4) .
N16 C71 N17 116.0(4) .
N16 C71 C70 128.5(4) .
N17 C71 C70 115.5(3) .
N16 C72 C77 129.8(4) .
N16 C72 C73 110.7(4) .
C77 C72 C73 119.5(5) .
N17 C73 C74 132.3(4) .
N17 C73 C72 105.9(4) .
C74 C73 C72 121.7(4) .
C73 C74 C75 118.4(4) .
C73 C74 H74 120.8 .
C75 C74 H74 120.8 .
C74 C75 C76 119.6(5) .
C74 C75 H75 120.2 .
C76 C75 H75 120.2 .
C77 C76 C75 122.7(4) .
C77 C76 H76 118.6 .
C75 C76 H76 118.6 .
C76 C77 C72 118.1(5) .
C76 C77 H77 121.0 .
C72 C77 H77 121.0 .
N18 C78 N19 115.9(3) .
N18 C78 C66 129.3(3) .
N19 C78 C66 114.6(3) .
N18 C79 C80 131.3(4) .
N18 C79 C84 109.5(3) .
C80 C79 C84 119.3(3) .
C81 C80 C79 119.0(4) .
C81 C80 H80 120.5 .
C79 C80 H80 120.5 .
C80 C81 C82 121.2(4) .
C80 C81 H81 119.4 .
C82 C81 H81 119.4 .
C83 C82 C81 121.9(4) .
C83 C82 H82 119.0 .
C81 C82 H82 119.0 .
C82 C83 C84 116.9(3) .
C82 C83 H83 121.6 .
C84 C83 H83 121.6 .
N19 C84 C83 132.1(3) .
N19 C84 C79 106.1(3) .
C83 C84 C79 121.7(3) .
N22 C85 C90 116.4(3) .
N22 C85 C86 106.0(3) .
C90 C85 C86 112.0(3) .
N22 C85 H85 107.3 .
C90 C85 H85 107.3 .
C86 C85 H85 107.3 .
N21 C86 C85 105.6(3) .
N21 C86 C87 115.8(3) .
C85 C86 C87 110.5(3) .
N21 C86 H86 108.2 .
C85 C86 H86 108.2 .
C87 C86 H86 108.2 .
C88 C87 C86 110.1(3) .
C88 C87 H87A 109.7 .
C86 C87 H87A 109.7 .
C88 C87 H87B 109.7 .
C86 C87 H87B 109.7 .
H87A C87 H87B 108.2 .
C87 C88 C89 111.4(3) .
C87 C88 H88A 109.3 .
C89 C88 H88A 109.3 .
C87 C88 H88B 109.3 .
C89 C88 H88B 109.3 .
H88A C88 H88B 108.0 .
C88 C89 C90 111.9(3) .
C88 C89 H89A 109.2 .
C90 C89 H89A 109.2 .
C88 C89 H89B 109.2 .
C90 C89 H89B 109.2 .
H89A C89 H89B 107.9 .
C85 C90 C89 109.4(3) .
C85 C90 H90A 109.8 .
C89 C90 H90A 109.8 .
C85 C90 H90B 109.8 .
C89 C90 H90B 109.8 .
H90A C90 H90B 108.3 .
C97 C91 C93 119.1(3) .
C97 C91 C92 123.8(3) .
C93 C91 C92 117.1(3) .
N21 C92 C91 126.0(3) .
N21 C92 H92 117.0 .
C91 C92 H92 117.0 .
C94 C93 C91 121.9(4) .
C94 C93 H93 119.0 .
C91 C93 H93 119.0 .
C93 C94 C95 118.3(4) .
C93 C94 H94 120.9 .
C95 C94 H94 120.9 .
C96 C95 C94 121.0(4) .
C96 C95 H95 119.5 .
C94 C95 H95 119.5 .
C95 C96 C97 121.3(4) .
C95 C96 H96 119.3 .
C97 C96 H96 119.3 .
O5 C97 C96 117.8(3) .
O5 C97 C91 123.8(3) .
C96 C97 C91 118.3(3) .
N22 C98 C99 123.8(3) .
N22 C98 H98 118.1 .
C99 C98 H98 118.1 .
C100 C99 C104 119.1(3) .
C100 C99 C98 123.6(3) .
C104 C99 C98 117.2(3) .
O6 C100 C101 118.6(3) .
O6 C100 C99 123.1(3) .
C101 C100 C99 118.3(3) .
C102 C101 C100 121.8(4) .
C102 C101 H101 119.1 .
C100 C101 H101 119.1 .
C101 C102 C103 121.2(4) .
C101 C102 H102 119.4 .
C103 C102 H102 119.4 .
C104 C103 C102 118.8(4) .
C104 C103 H103 120.6 .
C102 C103 H103 120.6 .
C103 C104 C99 120.8(4) .
C103 C104 H104 119.6 .
C99 C104 H104 119.6 .
O8 C105 H10A 109.5 .
O8 C105 H10B 109.5 .
H10A C105 H10B 109.5 .
O8 C105 H10C 109.5 .
H10A C105 H10C 109.5 .
H10B C105 H10C 109.5 .
O7 C106 H10D 109.5 .
O7 C106 H10E 109.5 .
H10D C106 H10E 109.5 .
O7 C106 H10F 109.5 .
H10D C106 H10F 109.5 .
H10E C106 H10F 109.5 .
N24 C107 C108 106.8(3) .
N24 C107 C112 115.2(3) .
C108 C107 C112 111.3(3) .
N24 C107 H107 107.8 .
C108 C107 H107 107.8 .
C112 C107 H107 107.8 .
N23 C108 C107 106.2(3) .
N23 C108 C109 116.1(3) .
C107 C108 C109 112.4(3) .
N23 C108 H108 107.3 .
C107 C108 H108 107.3 .
C109 C108 H108 107.3 .
C108 C109 C110 110.3(3) .
C108 C109 H10G 109.6 .
C110 C109 H10G 109.6 .
C108 C109 H10H 109.6 .
C110 C109 H10H 109.6 .
H10G C109 H10H 108.1 .
C111 C110 C109 111.1(3) .
C111 C110 H163 109.4 .
C109 C110 H163 109.4 .
C111 C110 H11B 109.4 .
C109 C110 H11B 109.4 .
H163 C110 H11B 108.0 .
C112 C111 C110 111.7(3) .
C112 C111 H11C 109.3 .
C110 C111 H11C 109.3 .
C112 C111 H11D 109.3 .
C110 C111 H11D 109.3 .
H11C C111 H11D 107.9 .
C107 C112 C111 108.3(3) .
C107 C112 H11E 110.0 .
C111 C112 H11E 110.0 .
C107 C112 H11F 110.0 .
C111 C112 H11F 110.0 .
H11E C112 H11F 108.4 .
N24 C113 C114 126.1(3) .
N24 C113 H113 116.9 .
C114 C113 H113 116.9 .
C119 C114 C115 120.0(3) .
C119 C114 C113 118.0(3) .
C115 C114 C113 122.0(3) .
O9 C115 C116 117.4(3) .
O9 C115 C114 124.5(3) .
C116 C115 C114 118.0(3) .
C117 C116 C115 119.9(3) .
C117 C116 H116 120.0 .
C115 C116 H116 120.0 .
C118 C117 C116 120.9(3) .
C118 C117 H117 119.5 .
C116 C117 H117 119.5 .
C119 C118 C117 119.3(3) .
C119 C118 H118 120.4 .
C117 C118 H118 120.4 .
C118 C119 C114 121.8(4) .
C118 C119 H119 119.1 .
C114 C119 H119 119.1 .
N23 C120 C121 126.7(3) .
N23 C120 H120 116.6 .
C121 C120 H120 116.6 .
C122 C121 C126 119.0(4) .
C122 C121 C120 118.1(3) .
C126 C121 C120 122.8(3) .
C123 C122 C121 122.2(4) .
C123 C122 H122 118.9 .
C121 C122 H122 118.9 .
C122 C123 C124 118.9(4) .
C122 C123 H123 120.5 .
C124 C123 H123 120.5 .
C125 C124 C123 120.6(4) .
C125 C124 H124 119.7 .
C123 C124 H124 119.7 .
C124 C125 C126 121.4(4) .
C124 C125 H125 119.3 .
C126 C125 H125 119.3 .
O10 C126 C125 118.8(3) .
O10 C126 C121 123.4(3) .
C125 C126 C121 117.8(3) .
O12 C127 H164 109.5 .
O12 C127 H12B 109.5 .
H164 C127 H12B 109.5 .
O12 C127 H12C 109.5 .
H164 C127 H12C 109.5 .
H12B C127 H12C 109.5 .
O11 C128 H12D 109.5 .
O11 C128 H12E 109.5 .
H12D C128 H12E 109.5 .
O11 C128 H12F 109.5 .
H12D C128 H12F 109.5 .
H12E C128 H12F 109.5 .
N25 C129 C132 177.5(5) .
O19 C130 H13X 109.5 .
O19 C130 H13Y 109.5 .
H13X C130 H13Y 109.5 .
O19 C130 H13C 109.5 .
H13X C130 H13C 109.5 .
H13Y C130 H13C 109.5 .
O20 C131 H13D 109.5 .
O20 C131 H13E 109.5 .
H13D C131 H13E 109.5 .
O20 C131 H13F 109.5 .
H13D C131 H13F 109.5 .
H13E C131 H13F 109.5 .
C129 C132 H13G 109.5 .
C129 C132 H13H 109.5 .
H13G C132 H13H 109.5 .
C129 C132 H13I 109.5 .
H13G C132 H13I 109.5 .
H13H C132 H13I 109.5 .
O14 C133 H13J 109.5 .
O14 C133 H13K 109.5 .
H13J C133 H13K 109.5 .
O14 C133 H13L 109.5 .
H13J C133 H13L 109.5 .
H13K C133 H13L 109.5 .
O17 C134 H13M 109.5 .
O17 C134 H13N 109.5 .
H13M C134 H13N 109.5 .
O17 C134 H13O 109.5 .
H13M C134 H13O 109.5 .
H13N C134 H13O 109.5 .
O15 C136 H13R 109.5 .
O15 C136 H13S 109.5 .
H13R C136 H13S 109.5 .
O15 C136 H13T 109.5 .
H13R C136 H13T 109.5 .
H13S C136 H13T 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 1.922(3) .
Fe1 N4 1.940(3) .
Fe1 N8 1.942(3) .
Fe1 N6 1.953(3) .
Fe1 C2 1.955(3) .
Fe1 C1 1.961(3) .
Fe2 C65 1.913(4) .
Fe2 N20 1.925(3) .
Fe2 N17 1.934(3) .
Fe2 N19 1.942(3) .
Fe2 C64 1.949(4) .
Fe2 C63 1.959(4) .
Mn1 O3 1.871(2) .
Mn1 O4 1.889(2) .
Mn1 N9 1.995(3) .
Mn1 N10 2.001(3) .
Mn1 N15 2.260(3) .
Mn1 N1 2.320(3) .
Mn2 O2 1.869(2) .
Mn2 O1 1.892(2) .
Mn2 N12 1.989(3) .
Mn2 N11 1.999(3) .
Mn2 N13 2.268(3) .
Mn2 N2 2.289(3) .
Mn3 O6 1.883(3) .
Mn3 O5 1.886(3) .
Mn3 N22 1.965(3) .
Mn3 N21 1.995(3) .
Mn3 O8 2.287(2) .
Mn3 O7 2.315(3) .
Mn3 H7A 2.1775 .
Mn4 O9 1.874(2) .
Mn4 O10 1.882(3) .
Mn4 N24 1.990(3) .
Mn4 N23 2.001(3) .
Mn4 O12 2.250(3) .
Mn4 O11 2.308(3) .
O1 C55 1.320(4) .
O2 C58 1.319(4) .
O3 C42 1.323(4) .
O4 C35 1.305(5) .
O5 C97 1.330(4) .
O6 C100 1.323(4) .
O7 C106 1.346(6) .
O7 H7A 0.8507 .
O8 C105 1.421(4) .
O8 H8A 0.8628 .
O9 C115 1.322(4) .
O10 C126 1.349(4) .
O11 C128 1.416(6) .
O11 H11A 0.8221 .
O12 C127 1.411(4) .
O12 H12A 0.8419 .
O14 C133 1.374(5) .
O14 H14 0.8200 .
O15 C136 1.342(7) .
O15 H15 0.8200 .
O16 C135 1.446(8) .
O17 C134 1.422(6) .
O19 C130 1.402(6) .
O19 H19 0.8756 .
O20 C131 1.391(6) .
O20 H20 0.8200 .
N1 C1 1.149(4) .
N2 C2 1.144(4) .
N3 C3 1.153(4) .
N4 C8 1.337(4) .
N4 C4 1.342(4) .
N5 C16 1.338(4) .
N5 C22 1.386(4) .
N6 C16 1.373(4) .
N6 C17 1.381(4) .
N7 C9 1.324(4) .
N7 C10 1.388(5) .
N8 C9 1.365(4) .
N8 C15 1.394(4) .
N9 C36 1.282(4) .
N9 C24 1.484(4) .
N10 C29 1.277(4) .
N10 C23 1.489(4) .
N11 C56 1.288(4) .
N11 C43 1.484(4) .
N12 C49 1.276(4) .
N12 C44 1.487(4) .
N13 C63 1.154(4) .
N14 C65 1.153(5) .
N15 C64 1.157(4) 1_655
N16 C71 1.316(5) .
N16 C72 1.377(6) .
N17 C73 1.368(5) .
N17 C71 1.378(5) .
N18 C78 1.325(5) .
N18 C79 1.379(5) .
N19 C78 1.356(5) .
N19 C84 1.391(4) .
N20 C66 1.342(5) .
N20 C70 1.347(5) .
N21 C92 1.303(5) .
N21 C86 1.485(4) .
N22 C98 1.290(4) .
N22 C85 1.485(4) .
N23 C120 1.288(5) .
N23 C108 1.480(5) .
N24 C113 1.285(4) .
N24 C107 1.481(4) .
N25 C129 1.130(5) .
C4 C5 1.384(5) .
C4 C16 1.453(5) .
C5 C6 1.396(5) .
C5 H5 0.9300 .
C6 C7 1.363(5) .
C6 H6 0.9300 .
C7 C8 1.389(5) .
C7 H7 0.9300 .
C8 C9 1.459(5) .
C10 C11 1.398(5) .
C10 C15 1.410(5) .
C11 C12 1.383(6) .
C11 H11 0.9300 .
C12 C13 1.398(6) .
C12 H12 0.9300 .
C13 C14 1.393(5) .
C13 H160 0.9300 .
C14 C15 1.387(5) .
C14 H14A 0.9300 .
C17 C18 1.392(5) .
C17 C22 1.422(5) .
C18 C19 1.388(5) .
C18 H18 0.9300 .
C19 C20 1.408(6) .
C19 H19A 0.9300 .
C20 C21 1.368(5) .
C20 H20A 0.9300 .
C21 C22 1.399(5) .
C21 H21 0.9300 .
C23 C28 1.518(5) .
C23 C24 1.529(5) .
C23 H23 0.9800 .
C24 C25 1.519(5) .
C24 H24 0.9800 .
C25 C26 1.521(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.506(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.531(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.442(5) .
C29 H29 0.9300 .
C30 C31 1.410(5) .
C30 C35 1.413(6) .
C31 C32 1.355(6) .
C31 H31 0.9300 .
C32 C33 1.393(7) .
C32 H32 0.9300 .
C33 C34 1.381(6) .
C33 H33 0.9300 .
C34 C35 1.425(5) .
C34 H34 0.9300 .
C36 C37 1.430(5) .
C36 H36 0.9300 .
C37 C38 1.402(5) .
C37 C42 1.427(5) .
C38 C39 1.376(5) .
C38 H38 0.9300 .
C39 C40 1.385(6) .
C39 H39 0.9300 .
C40 C41 1.378(6) .
C40 H40 0.9300 .
C41 C42 1.402(5) .
C41 H41 0.9300 .
C43 C48 1.523(4) .
C43 C44 1.531(4) .
C43 H43 0.9800 .
C44 C45 1.522(5) .
C44 H44 0.9800 .
C45 C46 1.528(5) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.526(5) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.520(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.433(5) .
C49 H49 0.9300 .
C50 C51 1.406(5) .
C50 C55 1.420(5) .
C51 C52 1.373(5) .
C51 H51 0.9300 .
C52 C53 1.387(5) .
C52 H52 0.9300 .
C53 C54 1.381(5) .
C53 H53 0.9300 .
C54 C55 1.405(5) .
C54 H54 0.9300 .
C56 C57 1.436(5) .
C56 H56 0.9300 .
C57 C62 1.410(5) .
C57 C58 1.410(5) .
C58 C59 1.411(5) .
C59 C60 1.365(5) .
C59 H59 0.9300 .
C60 C61 1.380(5) .
C60 H60 0.9300 .
C61 C62 1.379(5) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C64 N15 1.157(4) 1_455
C66 C67 1.398(5) .
C66 C78 1.458(5) .
C67 C68 1.353(6) .
C67 H67 0.9300 .
C68 C69 1.395(7) .
C68 H68 0.9300 .
C69 C70 1.395(6) .
C69 H69 0.9300 .
C70 C71 1.455(6) .
C72 C77 1.413(6) .
C72 C73 1.423(6) .
C73 C74 1.371(6) .
C74 C75 1.396(6) .
C74 H74 0.9300 .
C75 C76 1.420(8) .
C75 H75 0.9300 .
C76 C77 1.350(8) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C79 C80 1.389(5) .
C79 C84 1.425(5) .
C80 C81 1.365(6) .
C80 H80 0.9300 .
C81 C82 1.404(6) .
C81 H81 0.9300 .
C82 C83 1.374(5) .
C82 H82 0.9300 .
C83 C84 1.394(5) .
C83 H83 0.9300 .
C85 C90 1.517(5) .
C85 C86 1.527(5) .
C85 H85 0.9800 .
C86 C87 1.528(5) .
C86 H86 0.9800 .
C87 C88 1.519(5) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C88 C89 1.528(5) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 C90 1.534(5) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C97 1.406(5) .
C91 C93 1.411(5) .
C91 C92 1.424(5) .
C92 H92 0.9300 .
C93 C94 1.373(5) .
C93 H93 0.9300 .
C94 C95 1.392(6) .
C94 H94 0.9300 .
C95 C96 1.382(6) .
C95 H95 0.9300 .
C96 C97 1.392(5) .
C96 H96 0.9300 .
C98 C99 1.438(5) .
C98 H98 0.9300 .
C99 C100 1.414(5) .
C99 C104 1.425(5) .
C100 C101 1.402(5) .
C101 C102 1.351(5) .
C101 H101 0.9300 .
C102 C103 1.406(6) .
C102 H102 0.9300 .
C103 C104 1.377(5) .
C103 H103 0.9300 .
C104 H104 0.9300 .
C105 H10A 0.9600 .
C105 H10B 0.9600 .
C105 H10C 0.9600 .
C106 H10D 0.9600 .
C106 H10E 0.9600 .
C106 H10F 0.9600 .
C107 C108 1.511(5) .
C107 C112 1.527(5) .
C107 H107 0.9800 .
C108 C109 1.519(5) .
C108 H108 0.9800 .
C109 C110 1.538(5) .
C109 H10G 0.9700 .
C109 H10H 0.9700 .
C110 C111 1.528(5) .
C110 H163 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.528(5) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C113 C114 1.439(5) .
C113 H113 0.9300 .
C114 C119 1.399(5) .
C114 C115 1.414(5) .
C115 C116 1.410(5) .
C116 C117 1.403(5) .
C116 H116 0.9300 .
C117 C118 1.392(5) .
C117 H117 0.9300 .
C118 C119 1.355(5) .
C118 H118 0.9300 .
C119 H119 0.9300 .
C120 C121 1.429(5) .
C120 H120 0.9300 .
C121 C122 1.396(5) .
C121 C126 1.410(5) .
C122 C123 1.359(6) .
C122 H122 0.9300 .
C123 C124 1.382(6) .
C123 H123 0.9300 .
C124 C125 1.374(6) .
C124 H124 0.9300 .
C125 C126 1.395(5) .
C125 H125 0.9300 .
C127 H164 0.9600 .
C127 H12B 0.9600 .
C127 H12C 0.9600 .
C128 H12D 0.9600 .
C128 H12E 0.9600 .
C128 H12F 0.9600 .
C129 C132 1.489(6) .
C130 H13X 0.9600 .
C130 H13Y 0.9600 .
C130 H13C 0.9600 .
C131 H13D 0.9600 .
C131 H13E 0.9600 .
C131 H13F 0.9600 .
C132 H13G 0.9600 .
C132 H13H 0.9600 .
C132 H13I 0.9600 .
C133 H13J 0.9600 .
C133 H13K 0.9600 .
C133 H13L 0.9600 .
C134 H13M 0.9600 .
C134 H13N 0.9600 .
C134 H13O 0.9600 .
C136 H13R 0.9600 .
C136 H13S 0.9600 .
C136 H13T 0.9600 .
