#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:33:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180044 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/38/7033813.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_7033813
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(C22H28MnN2O4),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                 98.188(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.5297(5)
_cell_length_b                   14.9492(4)
_cell_length_c                   22.5824(5)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.612
_cell_measurement_theta_min      2.456
_cell_volume                     6525.8(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.8721
_exptl_absorpt_correction_T_min  0.8294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.905(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         18108
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+7.1227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                14155
_reflns_number_total             18108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03274h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033812--7033815.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7033813
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 0.37636(5) 0.31433(6) 0.77828(4) 0.0178(2) Uani 1 1 d .
Fe2 Fe -0.11827(5) 0.29087(6) 0.77563(4) 0.0198(2) Uani 1 1 d .
Mn1 Mn 0.62771(5) 0.18273(7) 0.78322(4) 0.0203(2) Uani 1 1 d .
Mn2 Mn 0.12733(5) 0.43135(6) 0.77040(4) 0.0163(2) Uani 1 1 d .
Mn3 Mn 0.34579(6) 0.88131(8) 0.64994(5) 0.0344(3) Uani 1 1 d .
Mn4 Mn 0.84539(6) 0.72854(7) 0.63371(5) 0.0275(3) Uani 1 1 d .
O1 O 0.1197(2) 0.5529(3) 0.74723(18) 0.0217(11) Uani 1 1 d .
O2 O 0.1244(2) 0.3913(3) 0.69144(18) 0.0217(11) Uani 1 1 d .
O3 O 0.6189(2) 0.2115(3) 0.7021(2) 0.0284(12) Uani 1 1 d .
O4 O 0.6266(2) 0.0591(3) 0.7680(2) 0.0276(12) Uani 1 1 d .
O5 O 0.2978(3) 0.7916(4) 0.6044(2) 0.0537(17) Uani 1 1 d .
O6 O 0.3312(3) 0.9656(3) 0.5866(2) 0.0399(14) Uani 1 1 d .
O7 O 0.4487(4) 0.8321(5) 0.6222(3) 0.082(2) Uani 1 1 d .
H7A H 0.4173 0.8325 0.5919 0.099 Uiso 1 1 d R
O8 O 0.2489(2) 0.9326(3) 0.6860(2) 0.0296(11) Uani 1 1 d .
H8A H 0.2509 0.9884 0.6958 0.036 Uiso 1 1 d R
O9 O 0.8488(2) 0.6546(3) 0.5675(2) 0.0311(12) Uani 1 1 d .
O10 O 0.7894(3) 0.8158(3) 0.5904(2) 0.0369(13) Uani 1 1 d .
O11 O 0.9410(3) 0.8070(4) 0.6127(2) 0.0479(15) Uani 1 1 d .
H11A H 0.9132 0.8307 0.5866 0.058 Uiso 1 1 d R
O12 O 0.7522(2) 0.6525(3) 0.6561(2) 0.0355(13) Uani 1 1 d .
H12A H 0.7568 0.6172 0.6855 0.043 Uiso 1 1 d R
O13 O 0.4019(4) 0.7240(5) 0.5319(3) 0.083(2) Uani 1 1 d .
O14 O 0.9511(3) 0.3491(4) 0.0157(3) 0.0564(17) Uani 1 1 d .
H14 H 0.9497 0.3281 -0.0180 0.068 Uiso 1 1 calc R
O15 O 1.0220(4) 0.5047(6) 0.0326(5) 0.113(3) Uani 1 1 d .
H15 H 1.0006 0.4580 0.0245 0.135 Uiso 1 1 calc R
O16 O 0.9304(7) -0.0192(8) 0.5728(6) 0.181(6) Uani 1 1 d .
O17 O 0.4849(7) 0.6566(8) 0.9435(5) 0.167(5) Uani 1 1 d .
O18 O 0.8905(8) 0.8974(14) 0.5198(6) 0.251(9) Uani 1 1 d .
O19 O 0.4068(5) 0.5443(5) 0.5355(3) 0.098(3) Uani 1 1 d .
H19 H 0.4041 0.5167 0.5694 0.117 Uiso 1 1 d R
O20 O 0.3950(3) 0.5200(4) 0.9628(3) 0.0628(18) Uani 1 1 d .
H20 H 0.4122 0.4733 0.9528 0.075 Uiso 1 1 calc R
N1 N 0.5084(3) 0.1986(4) 0.7789(2) 0.0238(14) Uani 1 1 d .
N2 N 0.2457(3) 0.4299(4) 0.7855(2) 0.0230(13) Uani 1 1 d .
N3 N 0.4308(3) 0.3597(4) 0.9093(2) 0.0335(16) Uani 1 1 d .
N4 N 0.3410(3) 0.2861(4) 0.6958(2) 0.0186(12) Uani 1 1 d .
N5 N 0.2591(3) 0.0919(4) 0.7446(2) 0.0242(14) Uani 1 1 d .
N6 N 0.3230(3) 0.2086(4) 0.7902(2) 0.0207(13) Uani 1 1 d .
N7 N 0.4229(3) 0.4839(4) 0.6510(3) 0.0321(15) Uani 1 1 d .
N8 N 0.4163(3) 0.4148(4) 0.7396(2) 0.0195(13) Uani 1 1 d .
N9 N 0.6233(3) 0.3103(4) 0.8074(2) 0.0219(13) Uani 1 1 d .
N10 N 0.6416(3) 0.1630(4) 0.8716(2) 0.0233(13) Uani 1 1 d .
N11 N 0.1361(2) 0.3076(4) 0.8043(2) 0.0180(12) Uani 1 1 d .
N12 N 0.1339(2) 0.4650(3) 0.8562(2) 0.0172(12) Uani 1 1 d .
N13 N 0.0115(3) 0.4068(4) 0.7647(2) 0.0224(13) Uani 1 1 d .
N14 N -0.0579(3) 0.2652(4) 0.9079(3) 0.0392(17) Uani 1 1 d .
N15 N 0.7443(3) 0.1955(4) 0.7906(2) 0.0266(14) Uani 1 1 d .
N16 N -0.0810(3) 0.0985(5) 0.6599(3) 0.0450(19) Uani 1 1 d .
N17 N -0.0831(3) 0.1847(4) 0.7429(3) 0.0276(14) Uani 1 1 d .
N18 N -0.2314(3) 0.5151(4) 0.7325(3) 0.0270(14) Uani 1 1 d .
N19 N -0.1680(3) 0.4041(4) 0.7823(2) 0.0225(14) Uani 1 1 d .
N20 N -0.1534(3) 0.3084(4) 0.6925(2) 0.0245(14) Uani 1 1 d .
N21 N 0.3695(3) 0.8029(4) 0.7205(3) 0.0329(15) Uani 1 1 d .
N22 N 0.3989(3) 0.9684(4) 0.7038(3) 0.0307(15) Uani 1 1 d .
N23 N 0.8449(3) 0.7965(4) 0.7104(2) 0.0253(13) Uani 1 1 d .
N24 N 0.9128(3) 0.6531(4) 0.6856(2) 0.0253(14) Uani 1 1 d .
N25 N 0.7983(4) 0.1210(5) 0.9732(3) 0.0509(19) Uani 1 1 d .
C1 C 0.4592(3) 0.2419(4) 0.7775(3) 0.0191(15) Uani 1 1 d .
C2 C 0.2956(3) 0.3880(5) 0.7839(3) 0.0180(15) Uani 1 1 d .
C3 C 0.4098(3) 0.3428(5) 0.8601(3) 0.0221(16) Uani 1 1 d .
C4 C 0.3009(3) 0.2151(4) 0.6833(3) 0.0162(14) Uani 1 1 d .
C5 C 0.2709(4) 0.1977(5) 0.6257(3) 0.0325(18) Uani 1 1 d .
H5 H 0.2422 0.1483 0.6172 0.039 Uiso 1 1 calc R
C6 C 0.2841(4) 0.2550(5) 0.5808(3) 0.038(2) Uani 1 1 d .
H6 H 0.2639 0.2446 0.5415 0.046 Uiso 1 1 calc R
C7 C 0.3270(4) 0.3274(5) 0.5939(3) 0.0351(19) Uani 1 1 d .
H7 H 0.3368 0.3654 0.5636 0.042 Uiso 1 1 calc R
C8 C 0.3554(4) 0.3432(5) 0.6525(3) 0.0293(17) Uani 1 1 d .
C9 C 0.3995(3) 0.4156(4) 0.6781(3) 0.0228(16) Uani 1 1 d .
C10 C 0.4581(3) 0.5349(5) 0.6970(3) 0.0279(18) Uani 1 1 d .
C11 C 0.4933(4) 0.6155(5) 0.6945(4) 0.038(2) Uani 1 1 d .
H11 H 0.4954 0.6445 0.6584 0.046 Uiso 1 1 calc R
C12 C 0.5247(4) 0.6504(5) 0.7476(4) 0.037(2) Uani 1 1 d .
H12 H 0.5500 0.7030 0.7472 0.044 Uiso 1 1 calc R
C13 C 0.5199(4) 0.6092(5) 0.8023(4) 0.038(2) Uani 1 1 d .
H160 H 0.5412 0.6358 0.8374 0.046 Uiso 1 1 calc R
C14 C 0.4845(4) 0.5307(5) 0.8057(3) 0.0306(18) Uani 1 1 d .
H14A H 0.4814 0.5036 0.8423 0.037 Uiso 1 1 calc R
C15 C 0.4532(3) 0.4925(5) 0.7515(3) 0.0238(17) Uani 1 1 d .
C16 C 0.2931(3) 0.1682(5) 0.7379(3) 0.0220(16) Uani 1 1 d .
C17 C 0.3053(3) 0.1541(4) 0.8360(3) 0.0194(15) Uani 1 1 d .
C18 C 0.3188(3) 0.1590(5) 0.8973(3) 0.0248(17) Uani 1 1 d .
H18 H 0.3451 0.2054 0.9163 0.030 Uiso 1 1 calc R
C19 C 0.2922(4) 0.0933(5) 0.9293(3) 0.034(2) Uani 1 1 d .
H19A H 0.3007 0.0953 0.9709 0.041 Uiso 1 1 calc R
C20 C 0.2523(4) 0.0225(5) 0.9013(3) 0.037(2) Uani 1 1 d .
H20A H 0.2353 -0.0211 0.9247 0.045 Uiso 1 1 calc R
C21 C 0.2382(4) 0.0168(5) 0.8403(3) 0.0294(18) Uani 1 1 d .
H21 H 0.2114 -0.0295 0.8219 0.035 Uiso 1 1 calc R
C22 C 0.2650(3) 0.0819(5) 0.8072(3) 0.0261(17) Uani 1 1 d .
C23 C 0.6568(4) 0.2482(4) 0.9056(3) 0.0256(16) Uani 1 1 d .
H23 H 0.7055 0.2625 0.9043 0.031 Uiso 1 1 calc R
C24 C 0.6143(3) 0.3214(4) 0.8715(3) 0.0232(16) Uani 1 1 d .
H24 H 0.5656 0.3096 0.8747 0.028 Uiso 1 1 calc R
C25 C 0.6321(4) 0.4114(4) 0.8993(3) 0.0324(18) Uani 1 1 d .
H25A H 0.6027 0.4569 0.8781 0.039 Uiso 1 1 calc R
H25B H 0.6798 0.4260 0.8960 0.039 Uiso 1 1 calc R
C26 C 0.6219(4) 0.4106(5) 0.9648(3) 0.040(2) Uani 1 1 d .
H26A H 0.6351 0.4683 0.9826 0.048 Uiso 1 1 calc R
H26B H 0.5734 0.4009 0.9678 0.048 Uiso 1 1 calc R
C27 C 0.6642(4) 0.3388(6) 0.9985(3) 0.042(2) Uani 1 1 d .
H27A H 0.6556 0.3388 1.0398 0.050 Uiso 1 1 calc R
H27B H 0.7129 0.3514 0.9983 0.050 Uiso 1 1 calc R
C28 C 0.6470(4) 0.2459(5) 0.9710(3) 0.0365(19) Uani 1 1 d .
H28A H 0.6773 0.2013 0.9920 0.044 Uiso 1 1 calc R
H28B H 0.5996 0.2302 0.9746 0.044 Uiso 1 1 calc R
C29 C 0.6454(3) 0.0874(4) 0.8979(3) 0.0256(16) Uani 1 1 d .
H29 H 0.6490 0.0874 0.9394 0.031 Uiso 1 1 calc R
C30 C 0.6447(4) 0.0023(5) 0.8686(4) 0.0348(19) Uani 1 1 d .
C31 C 0.6560(4) -0.0730(5) 0.9051(4) 0.048(2) Uani 1 1 d .
H31 H 0.6584 -0.0658 0.9463 0.058 Uiso 1 1 calc R
C32 C 0.6636(5) -0.1566(6) 0.8832(4) 0.057(3) Uani 1 1 d .
H32 H 0.6702 -0.2059 0.9085 0.068 Uiso 1 1 calc R
C33 C 0.6611(5) -0.1658(5) 0.8213(5) 0.064(3) Uani 1 1 d .
H33 H 0.6683 -0.2217 0.8053 0.077 Uiso 1 1 calc R
C34 C 0.6484(4) -0.0941(5) 0.7839(4) 0.041(2) Uani 1 1 d .
H34 H 0.6453 -0.1025 0.7428 0.049 Uiso 1 1 calc R
C35 C 0.6398(3) -0.0070(5) 0.8069(4) 0.0309(19) Uani 1 1 d .
C36 C 0.6201(3) 0.3768(5) 0.7716(3) 0.0271(18) Uani 1 1 d .
H36 H 0.6189 0.4334 0.7885 0.032 Uiso 1 1 calc R
C37 C 0.6180(3) 0.3730(5) 0.7081(3) 0.0246(17) Uani 1 1 d .
C38 C 0.6124(3) 0.4523(5) 0.6763(3) 0.0329(19) Uani 1 1 d .
H38 H 0.6122 0.5058 0.6972 0.040 Uiso 1 1 calc R
C39 C 0.6070(4) 0.4551(6) 0.6145(3) 0.039(2) Uani 1 1 d .
H39 H 0.6037 0.5093 0.5941 0.047 Uiso 1 1 calc R
C40 C 0.6069(4) 0.3755(6) 0.5846(3) 0.042(2) Uani 1 1 d .
H40 H 0.6031 0.3760 0.5431 0.051 Uiso 1 1 calc R
C41 C 0.6122(3) 0.2945(5) 0.6141(3) 0.0281(17) Uani 1 1 d .
H41 H 0.6125 0.2417 0.5923 0.034 Uiso 1 1 calc R
C42 C 0.6171(3) 0.2912(5) 0.6761(3) 0.0250(17) Uani 1 1 d .
C43 C 0.1557(3) 0.3073(4) 0.8702(3) 0.0194(14) Uani 1 1 d .
H43 H 0.2058 0.3167 0.8783 0.023 Uiso 1 1 calc R
C44 C 0.1209(3) 0.3901(4) 0.8949(3) 0.0227(15) Uani 1 1 d .
H44 H 0.0709 0.3795 0.8896 0.027 Uiso 1 1 calc R
C45 C 0.1457(4) 0.4001(5) 0.9613(3) 0.0285(17) Uani 1 1 d .
H45A H 0.1219 0.4499 0.9769 0.034 Uiso 1 1 calc R
H45B H 0.1949 0.4132 0.9676 0.034 Uiso 1 1 calc R
C46 C 0.1323(4) 0.3153(5) 0.9950(3) 0.0319(18) Uani 1 1 d .
H46A H 0.0828 0.3063 0.9927 0.038 Uiso 1 1 calc R
H46B H 0.1513 0.3220 1.0368 0.038 Uiso 1 1 calc R
C47 C 0.1645(4) 0.2335(5) 0.9694(3) 0.0300(17) Uani 1 1 d .
H47A H 0.2145 0.2391 0.9762 0.036 Uiso 1 1 calc R
H47B H 0.1521 0.1803 0.9900 0.036 Uiso 1 1 calc R
C48 C 0.1401(3) 0.2234(5) 0.9025(3) 0.0271(16) Uani 1 1 d .
H48A H 0.1633 0.1730 0.8871 0.033 Uiso 1 1 calc R
H48B H 0.0907 0.2120 0.8958 0.033 Uiso 1 1 calc R
C49 C 0.1529(3) 0.5421(4) 0.8777(3) 0.0221(16) Uani 1 1 d .
H49 H 0.1579 0.5494 0.9190 0.027 Uiso 1 1 calc R
C50 C 0.1670(3) 0.6175(4) 0.8424(3) 0.0213(15) Uani 1 1 d .
C51 C 0.1974(3) 0.6933(4) 0.8723(3) 0.0236(15) Uani 1 1 d .
H51 H 0.2091 0.6914 0.9137 0.028 Uiso 1 1 calc R
C52 C 0.2103(4) 0.7694(5) 0.8427(3) 0.0321(18) Uani 1 1 d .
H52 H 0.2311 0.8184 0.8634 0.038 Uiso 1 1 calc R
C53 C 0.1919(4) 0.7728(5) 0.7806(3) 0.0332(18) Uani 1 1 d .
H53 H 0.2003 0.8247 0.7601 0.040 Uiso 1 1 calc R
C54 C 0.1615(4) 0.7007(4) 0.7492(3) 0.0282(17) Uani 1 1 d .
H54 H 0.1493 0.7045 0.7080 0.034 Uiso 1 1 calc R
C55 C 0.1489(3) 0.6214(4) 0.7791(3) 0.0183(15) Uani 1 1 d .
C56 C 0.1260(3) 0.2357(5) 0.7729(3) 0.0165(15) Uani 1 1 d .
H56 H 0.1281 0.1813 0.7930 0.020 Uiso 1 1 calc R
C57 C 0.1119(3) 0.2343(5) 0.7089(3) 0.0238(17) Uani 1 1 d .
C58 C 0.1133(3) 0.3095(5) 0.6711(3) 0.0205(16) Uani 1 1 d .
C59 C 0.1022(3) 0.2962(5) 0.6090(3) 0.0263(16) Uani 1 1 d .
H59 H 0.1034 0.3451 0.5837 0.032 Uiso 1 1 calc R
C60 C 0.0896(4) 0.2137(5) 0.5852(3) 0.0347(19) Uani 1 1 d .
H60 H 0.0831 0.2071 0.5438 0.042 Uiso 1 1 calc R
C61 C 0.0860(4) 0.1388(5) 0.6207(3) 0.0309(18) Uani 1 1 d .
H61 H 0.0755 0.0830 0.6036 0.037 Uiso 1 1 calc R
C62 C 0.0984(3) 0.1488(5) 0.6822(3) 0.0281(17) Uani 1 1 d .
H62 H 0.0979 0.0986 0.7065 0.034 Uiso 1 1 calc R
C63 C -0.0354(3) 0.3628(5) 0.7679(3) 0.0194(16) Uani 1 1 d .
C64 C -0.2039(3) 0.2285(5) 0.7869(3) 0.0220(16) Uani 1 1 d .
C65 C -0.0812(3) 0.2745(5) 0.8583(3) 0.0264(17) Uani 1 1 d .
C66 C -0.1904(3) 0.3834(5) 0.6769(3) 0.0298(18) Uani 1 1 d .
C67 C -0.2198(4) 0.3974(6) 0.6175(3) 0.038(2) Uani 1 1 d .
H67 H -0.2448 0.4489 0.6058 0.045 Uiso 1 1 calc R
C68 C -0.2097(4) 0.3299(7) 0.5767(3) 0.053(3) Uani 1 1 d .
H68 H -0.2287 0.3366 0.5368 0.063 Uiso 1 1 calc R
C69 C -0.1728(4) 0.2552(6) 0.5938(3) 0.042(2) Uani 1 1 d .
H69 H -0.1671 0.2106 0.5662 0.051 Uiso 1 1 calc R
C70 C -0.1434(3) 0.2464(5) 0.6542(3) 0.0316(19) Uani 1 1 d .
C71 C -0.1014(3) 0.1716(5) 0.6836(3) 0.0344(19) Uani 1 1 d .
C72 C -0.0449(4) 0.0553(5) 0.7087(4) 0.046(2) Uani 1 1 d .
C73 C -0.0447(4) 0.1087(5) 0.7616(4) 0.0327(19) Uani 1 1 d .
C74 C -0.0104(4) 0.0826(5) 0.8156(4) 0.038(2) Uani 1 1 d .
H74 H -0.0109 0.1173 0.8497 0.046 Uiso 1 1 calc R
C75 C 0.0254(4) 0.0021(6) 0.8178(5) 0.052(3) Uani 1 1 d .
H75 H 0.0491 -0.0175 0.8541 0.063 Uiso 1 1 calc R
C76 C 0.0264(5) -0.0500(6) 0.7667(6) 0.070(4) Uani 1 1 d .
H76 H 0.0521 -0.1026 0.7698 0.085 Uiso 1 1 calc R
C77 C -0.0090(4) -0.0266(5) 0.7120(5) 0.058(3) Uani 1 1 d .
H77 H -0.0093 -0.0632 0.6787 0.069 Uiso 1 1 calc R
C78 C -0.1971(3) 0.4389(5) 0.7293(3) 0.0241(16) Uani 1 1 d .
C79 C -0.2250(3) 0.5296(4) 0.7937(3) 0.0245(17) Uani 1 1 d .
C80 C -0.2524(4) 0.5980(5) 0.8258(4) 0.036(2) Uani 1 1 d .
H80 H -0.2792 0.6432 0.8060 0.043 Uiso 1 1 calc R
C81 C -0.2388(4) 0.5966(5) 0.8865(4) 0.039(2) Uani 1 1 d .
H81 H -0.2571 0.6415 0.9081 0.047 Uiso 1 1 calc R
C82 C -0.1984(4) 0.5299(5) 0.9175(3) 0.036(2) Uani 1 1 d .
H82 H -0.1900 0.5316 0.9590 0.043 Uiso 1 1 calc R
C83 C -0.1707(4) 0.4611(5) 0.8873(3) 0.0282(17) Uani 1 1 d .
H83 H -0.1436 0.4165 0.9076 0.034 Uiso 1 1 calc R
C84 C -0.1856(3) 0.4620(5) 0.8241(3) 0.0225(16) Uani 1 1 d .
C85 C 0.4022(4) 0.9422(5) 0.7674(3) 0.0328(18) Uani 1 1 d .
H85 H 0.3558 0.9502 0.7783 0.039 Uiso 1 1 calc R
C86 C 0.4176(4) 0.8427(5) 0.7698(3) 0.0329(18) Uani 1 1 d .
H86 H 0.4647 0.8345 0.7605 0.040 Uiso 1 1 calc R
C87 C 0.4159(4) 0.8071(6) 0.8327(3) 0.040(2) Uani 1 1 d .
H87A H 0.3692 0.8120 0.8423 0.048 Uiso 1 1 calc R
H87B H 0.4284 0.7442 0.8340 0.048 Uiso 1 1 calc R
C88 C 0.4647(4) 0.8572(5) 0.8789(3) 0.042(2) Uani 1 1 d .
H88A H 0.5120 0.8464 0.8725 0.050 Uiso 1 1 calc R
H88B H 0.4594 0.8358 0.9186 0.050 Uiso 1 1 calc R
C89 C 0.4495(4) 0.9575(5) 0.8747(3) 0.038(2) Uani 1 1 d .
H89A H 0.4040 0.9686 0.8858 0.046 Uiso 1 1 calc R
H89B H 0.4831 0.9890 0.9029 0.046 Uiso 1 1 calc R
C90 C 0.4519(4) 0.9935(5) 0.8124(3) 0.0344(19) Uani 1 1 d .
H90A H 0.4395 1.0564 0.8110 0.041 Uiso 1 1 calc R
H90B H 0.4985 0.9879 0.8026 0.041 Uiso 1 1 calc R
C91 C 0.3042(4) 0.6737(6) 0.6783(3) 0.0361(19) Uani 1 1 d .
C92 C 0.3479(4) 0.7205(5) 0.7236(3) 0.0350(19) Uani 1 1 d .
H92 H 0.3625 0.6896 0.7588 0.042 Uiso 1 1 calc R
C93 C 0.2846(4) 0.5868(5) 0.6914(3) 0.0354(19) Uani 1 1 d .
H93 H 0.3012 0.5622 0.7285 0.043 Uiso 1 1 calc R
C94 C 0.2408(4) 0.5362(6) 0.6505(4) 0.045(2) Uani 1 1 d .
H94 H 0.2258 0.4800 0.6608 0.054 Uiso 1 1 calc R
C95 C 0.2202(5) 0.5707(7) 0.5949(4) 0.065(3) Uani 1 1 d .
H95 H 0.1928 0.5363 0.5665 0.078 Uiso 1 1 calc R
C96 C 0.2394(5) 0.6562(7) 0.5799(4) 0.066(3) Uani 1 1 d .
H96 H 0.2244 0.6789 0.5419 0.079 Uiso 1 1 calc R
C97 C 0.2817(5) 0.7086(5) 0.6221(3) 0.043(2) Uani 1 1 d .
C98 C 0.4283(4) 1.0395(5) 0.6858(3) 0.0321(18) Uani 1 1 d .
H98 H 0.4562 1.0728 0.7145 0.039 Uiso 1 1 calc R
C99 C 0.4209(4) 1.0707(5) 0.6249(3) 0.0330(19) Uani 1 1 d .
C100 C 0.3723(4) 1.0349(5) 0.5789(3) 0.037(2) Uani 1 1 d .
C101 C 0.3651(5) 1.0753(5) 0.5227(3) 0.042(2) Uani 1 1 d .
H101 H 0.3323 1.0538 0.4921 0.050 Uiso 1 1 calc R
C102 C 0.4059(4) 1.1462(6) 0.5125(4) 0.047(2) Uani 1 1 d .
H102 H 0.4007 1.1712 0.4744 0.056 Uiso 1 1 calc R
C103 C 0.4546(4) 1.1825(6) 0.5566(3) 0.045(2) Uani 1 1 d .
H103 H 0.4821 1.2306 0.5486 0.054 Uiso 1 1 calc R
C104 C 0.4609(4) 1.1449(5) 0.6124(3) 0.037(2) Uani 1 1 d .
H104 H 0.4925 1.1690 0.6429 0.044 Uiso 1 1 calc R
C105 C 0.1833(5) 0.9234(6) 0.6498(4) 0.059(3) Uani 1 1 d .
H10A H 0.1762 0.8620 0.6380 0.088 Uiso 1 1 calc R
H10B H 0.1821 0.9601 0.6148 0.088 Uiso 1 1 calc R
H10C H 0.1475 0.9419 0.6721 0.088 Uiso 1 1 calc R
C106 C 0.5172(6) 0.8582(8) 0.6268(7) 0.113(5) Uani 1 1 d .
H10D H 0.5240 0.9116 0.6505 0.170 Uiso 1 1 calc R
H10E H 0.5287 0.8697 0.5876 0.170 Uiso 1 1 calc R
H10F H 0.5463 0.8115 0.6454 0.170 Uiso 1 1 calc R
C107 C 0.9374(3) 0.6948(5) 0.7445(3) 0.0269(16) Uani 1 1 d .
H107 H 0.9724 0.7398 0.7388 0.032 Uiso 1 1 calc R
C108 C 0.8753(3) 0.7424(5) 0.7631(3) 0.0249(16) Uani 1 1 d .
H108 H 0.8413 0.6969 0.7703 0.030 Uiso 1 1 calc R
C109 C 0.8941(3) 0.7955(5) 0.8206(3) 0.0328(19) Uani 1 1 d .
H10G H 0.8527 0.8210 0.8330 0.039 Uiso 1 1 calc R
H10H H 0.9251 0.8441 0.8141 0.039 Uiso 1 1 calc R
C110 C 0.9301(4) 0.7316(6) 0.8704(3) 0.040(2) Uani 1 1 d .
H163 H 0.9460 0.7661 0.9061 0.048 Uiso 1 1 calc R
H11B H 0.8967 0.6881 0.8805 0.048 Uiso 1 1 calc R
C111 C 0.9901(4) 0.6838(6) 0.8505(3) 0.039(2) Uani 1 1 d .
H11C H 1.0102 0.6437 0.8820 0.046 Uiso 1 1 calc R
H11D H 1.0251 0.7271 0.8438 0.046 Uiso 1 1 calc R
C112 C 0.9692(4) 0.6296(5) 0.7927(3) 0.0306(18) Uani 1 1 d .
H11E H 1.0094 0.6007 0.7805 0.037 Uiso 1 1 calc R
H11F H 0.9358 0.5838 0.7992 0.037 Uiso 1 1 calc R
C113 C 0.9395(3) 0.5802(5) 0.6694(3) 0.0260(17) Uani 1 1 d .
H113 H 0.9717 0.5523 0.6978 0.031 Uiso 1 1 calc R
C114 C 0.9249(3) 0.5370(5) 0.6121(3) 0.0231(16) Uani 1 1 d .
C115 C 0.8786(4) 0.5767(5) 0.5643(3) 0.0256(17) Uani 1 1 d .
C116 C 0.8659(4) 0.5279(6) 0.5108(3) 0.037(2) Uani 1 1 d .
H116 H 0.8352 0.5505 0.4791 0.044 Uiso 1 1 calc R
C117 C 0.8975(4) 0.4485(6) 0.5046(3) 0.041(2) Uani 1 1 d .
H117 H 0.8874 0.4170 0.4689 0.050 Uiso 1 1 calc R
C118 C 0.9454(4) 0.4125(6) 0.5510(3) 0.042(2) Uani 1 1 d .
H118 H 0.9681 0.3591 0.5458 0.050 Uiso 1 1 calc R
C119 C 0.9573(4) 0.4570(5) 0.6028(3) 0.0329(19) Uani 1 1 d .
H119 H 0.9886 0.4333 0.6337 0.040 Uiso 1 1 calc R
C120 C 0.8194(4) 0.8745(5) 0.7151(3) 0.0323(18) Uani 1 1 d .
H120 H 0.8230 0.8984 0.7535 0.039 Uiso 1 1 calc R
C121 C 0.7859(4) 0.9288(5) 0.6675(3) 0.0301(17) Uani 1 1 d .
C122 C 0.7624(4) 1.0128(5) 0.6823(4) 0.042(2) Uani 1 1 d .
H122 H 0.7692 1.0310 0.7221 0.050 Uiso 1 1 calc R
C123 C 0.7298(4) 1.0685(5) 0.6398(4) 0.048(2) Uani 1 1 d .
H123 H 0.7153 1.1250 0.6501 0.057 Uiso 1 1 calc R
C124 C 0.7183(4) 1.0399(5) 0.5808(4) 0.045(2) Uani 1 1 d .
H124 H 0.6961 1.0777 0.5515 0.054 Uiso 1 1 calc R
C125 C 0.7392(4) 0.9561(5) 0.5648(4) 0.040(2) Uani 1 1 d .
H125 H 0.7309 0.9383 0.5249 0.048 Uiso 1 1 calc R
C126 C 0.7731(4) 0.8975(5) 0.6082(3) 0.0342(19) Uani 1 1 d .
C127 C 0.6889(4) 0.6949(6) 0.6577(4) 0.046(2) Uani 1 1 d .
H164 H 0.6775 0.7309 0.6225 0.069 Uiso 1 1 calc R
H12B H 0.6920 0.7322 0.6926 0.069 Uiso 1 1 calc R
H12C H 0.6535 0.6506 0.6592 0.069 Uiso 1 1 calc R
C128 C 1.0024(5) 0.7726(7) 0.5969(4) 0.069(3) Uani 1 1 d .
H12D H 1.0025 0.7086 0.6010 0.103 Uiso 1 1 calc R
H12E H 1.0411 0.7972 0.6227 0.103 Uiso 1 1 calc R
H12F H 1.0057 0.7881 0.5562 0.103 Uiso 1 1 calc R
C129 C 0.8158(4) 0.0850(6) 0.9346(3) 0.040(2) Uani 1 1 d .
C130 C 0.4423(4) 0.4888(6) 0.5033(4) 0.055(2) Uani 1 1 d .
H13X H 0.4258 0.4959 0.4615 0.083 Uiso 1 1 calc R
H13Y H 0.4356 0.4280 0.5149 0.083 Uiso 1 1 calc R
H13C H 0.4906 0.5033 0.5108 0.083 Uiso 1 1 calc R
C131 C 0.3406(5) 0.5449(8) 0.9191(5) 0.085(4) Uani 1 1 d .
H13D H 0.3222 0.4927 0.8976 0.128 Uiso 1 1 calc R
H13E H 0.3572 0.5861 0.8918 0.128 Uiso 1 1 calc R
H13F H 0.3049 0.5729 0.9377 0.128 Uiso 1 1 calc R
C132 C 0.8360(5) 0.0349(7) 0.8841(4) 0.059(3) Uani 1 1 d .
H13G H 0.8071 -0.0170 0.8765 0.088 Uiso 1 1 calc R
H13H H 0.8834 0.0164 0.8935 0.088 Uiso 1 1 calc R
H13I H 0.8309 0.0722 0.8492 0.088 Uiso 1 1 calc R
C133 C 0.8906(4) 0.3288(7) 0.0377(4) 0.059(3) Uani 1 1 d .
H13J H 0.8850 0.2650 0.0387 0.088 Uiso 1 1 calc R
H13K H 0.8522 0.3548 0.0123 0.088 Uiso 1 1 calc R
H13L H 0.8926 0.3524 0.0775 0.088 Uiso 1 1 calc R
C134 C 0.5435(6) 0.6632(8) 0.9880(6) 0.123(6) Uani 1 1 d .
H13M H 0.5771 0.6193 0.9806 0.184 Uiso 1 1 calc R
H13N H 0.5299 0.6529 1.0266 0.184 Uiso 1 1 calc R
H13O H 0.5633 0.7219 0.9869 0.184 Uiso 1 1 calc R
C135 C 0.9066(10) 0.0547(12) 0.5258(6) 0.168(10) Uani 1 1 d .
C136 C 0.9861(6) 0.5729(7) 0.0060(6) 0.105(5) Uani 1 1 d .
H13R H 0.9398 0.5717 0.0158 0.125 Uiso 1 1 calc R
H13S H 0.9846 0.5681 -0.0366 0.125 Uiso 1 1 calc R
H13T H 1.0080 0.6282 0.0196 0.125 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 N6 99.4(2) .
C3 Fe1 N4 179.0(2) .
N6 Fe1 N4 80.2(2) .
C3 Fe1 C2 88.8(3) .
N6 Fe1 C2 89.7(3) .
N4 Fe1 C2 90.3(2) .
C3 Fe1 C1 87.9(3) .
N6 Fe1 C1 90.6(2) .
N4 Fe1 C1 93.1(2) .
C2 Fe1 C1 176.7(3) .
C3 Fe1 N8 99.0(3) .
N6 Fe1 N8 161.4(2) .
N4 Fe1 N8 81.3(2) .
C2 Fe1 N8 88.5(2) .
C1 Fe1 N8 92.2(2) .
N17 Fe2 C65 99.4(3) .
N17 Fe2 N20 80.5(2) .
C65 Fe2 N20 178.7(3) .
N17 Fe2 C64 90.9(3) .
C65 Fe2 C64 91.3(3) .
N20 Fe2 C64 90.0(2) .
N17 Fe2 N19 161.5(2) .
C65 Fe2 N19 99.1(3) .
N20 Fe2 N19 81.1(2) .
C64 Fe2 N19 87.7(3) .
N17 Fe2 C63 94.2(2) .
C65 Fe2 C63 87.5(3) .
N20 Fe2 C63 91.3(2) .
C64 Fe2 C63 174.9(3) .
N19 Fe2 C63 87.6(2) .
O3 Mn1 O4 92.9(2) .
O3 Mn1 N9 92.7(2) .
O4 Mn1 N9 173.3(2) .
O3 Mn1 N10 174.6(2) .
O4 Mn1 N10 91.9(2) .
N9 Mn1 N10 82.6(2) .
O3 Mn1 N15 90.3(2) .
O4 Mn1 N15 94.7(2) .
N9 Mn1 N15 88.9(2) .
N10 Mn1 N15 86.9(2) .
O3 Mn1 N1 89.0(2) .
O4 Mn1 N1 96.1(2) .
N9 Mn1 N1 80.3(2) .
N10 Mn1 N1 92.9(2) .
N15 Mn1 N1 169.2(2) .
O2 Mn2 O1 93.05(19) .
O2 Mn2 N12 175.6(2) .
O1 Mn2 N12 91.0(2) .
O2 Mn2 N11 93.3(2) .
O1 Mn2 N11 173.6(2) .
N12 Mn2 N11 82.6(2) .
O2 Mn2 N13 89.96(19) .
O1 Mn2 N13 95.8(2) .
N12 Mn2 N13 91.2(2) .
N11 Mn2 N13 84.4(2) .
O2 Mn2 N2 91.84(19) .
O1 Mn2 N2 95.1(2) .
N12 Mn2 N2 86.18(19) .
N11 Mn2 N2 84.5(2) .
N13 Mn2 N2 168.9(2) .
O5 Mn3 O6 93.0(2) .
O5 Mn3 N22 175.0(3) .
O6 Mn3 N22 92.0(2) .
O5 Mn3 N21 93.4(3) .
O6 Mn3 N21 173.3(3) .
N22 Mn3 N21 81.5(3) .
O5 Mn3 O8 93.5(2) .
O6 Mn3 O8 90.2(2) .
N22 Mn3 O8 87.0(2) .
N21 Mn3 O8 91.2(2) .
O5 Mn3 O7 90.6(3) .
O6 Mn3 O7 92.9(2) .
N22 Mn3 O7 88.6(3) .
N21 Mn3 O7 85.2(2) .
O8 Mn3 O7 174.8(2) .
O5 Mn3 H7A 75.0 .
O6 Mn3 H7A 79.0 .
N22 Mn3 H7A 105.5 .
N21 Mn3 H7A 101.0 .
O8 Mn3 H7A 163.6 .
O7 Mn3 H7A 21.7 .
O9 Mn4 O10 94.5(2) .
O9 Mn4 N24 92.3(2) .
O10 Mn4 N24 170.8(2) .
O9 Mn4 N23 173.8(2) .
O10 Mn4 N23 91.4(2) .
N24 Mn4 N23 82.1(2) .
O9 Mn4 O12 90.2(2) .
O10 Mn4 O12 92.2(2) .
N24 Mn4 O12 94.0(2) .
N23 Mn4 O12 87.7(2) .
O9 Mn4 O11 90.8(2) .
O10 Mn4 O11 88.2(2) .
N24 Mn4 O11 85.5(2) .
N23 Mn4 O11 91.3(2) .
O12 Mn4 O11 178.92(19) .
C55 O1 Mn2 125.3(4) .
C58 O2 Mn2 127.7(4) .
C42 O3 Mn1 129.4(4) .
C35 O4 Mn1 128.1(4) .
C97 O5 Mn3 128.1(5) .
C100 O6 Mn3 125.8(5) .
C106 O7 Mn3 139.4(7) .
C106 O7 H7A 129.6 .
Mn3 O7 H7A 70.0 .
C105 O8 Mn3 118.9(5) .
C105 O8 H8A 104.2 .
Mn3 O8 H8A 113.8 .
C115 O9 Mn4 129.6(4) .
C126 O10 Mn4 128.4(5) .
C128 O11 Mn4 127.8(5) .
C128 O11 H11A 118.6 .
Mn4 O11 H11A 83.9 .
C127 O12 Mn4 121.5(5) .
C127 O12 H12A 105.0 .
Mn4 O12 H12A 119.4 .
C133 O14 H14 109.5 .
C136 O15 H15 109.5 .
C130 O19 H19 106.2 .
C131 O20 H20 109.5 .
C1 N1 Mn1 151.8(5) .
C2 N2 Mn2 146.5(5) .
C4 N4 C8 121.8(6) .
C4 N4 Fe1 119.9(4) .
C8 N4 Fe1 118.2(4) .
C16 N5 C22 103.5(6) .
C16 N6 C17 105.1(5) .
C16 N6 Fe1 114.1(4) .
C17 N6 Fe1 140.7(4) .
C9 N7 C10 104.2(6) .
C15 N8 C9 103.4(5) .
C15 N8 Fe1 142.6(5) .
C9 N8 Fe1 113.8(4) .
C36 N9 C24 121.7(6) .
C36 N9 Mn1 124.9(5) .
C24 N9 Mn1 112.9(4) .
C29 N10 C23 121.5(6) .
C29 N10 Mn1 125.9(5) .
C23 N10 Mn1 112.1(4) .
C56 N11 C43 123.2(6) .
C56 N11 Mn2 124.4(4) .
C43 N11 Mn2 112.4(4) .
C49 N12 C44 121.8(5) .
C49 N12 Mn2 124.8(4) .
C44 N12 Mn2 113.2(4) .
C63 N13 Mn2 153.1(5) .
C64 N15 Mn1 157.6(6) 1_655
C71 N16 C72 102.4(7) .
C71 N17 C73 103.8(6) .
C71 N17 Fe2 116.3(5) .
C73 N17 Fe2 139.8(5) .
C78 N18 C79 102.4(5) .
C78 N19 C84 104.7(6) .
C78 N19 Fe2 114.4(4) .
C84 N19 Fe2 140.9(5) .
C70 N20 C66 122.9(6) .
C70 N20 Fe2 119.0(5) .
C66 N20 Fe2 118.0(4) .
C92 N21 C86 121.1(6) .
C92 N21 Mn3 124.1(5) .
C86 N21 Mn3 114.7(5) .
C98 N22 C85 123.9(6) .
C98 N22 Mn3 124.4(5) .
C85 N22 Mn3 111.7(4) .
C120 N23 C108 122.9(6) .
C120 N23 Mn4 125.7(5) .
C108 N23 Mn4 111.3(4) .
C113 N24 C107 121.3(6) .
C113 N24 Mn4 125.2(5) .
C107 N24 Mn4 113.1(4) .
N1 C1 Fe1 177.9(6) .
N2 C2 Fe1 177.2(6) .
N3 C3 Fe1 179.1(6) .
N4 C4 C5 120.9(6) .
N4 C4 C16 109.7(5) .
C5 C4 C16 129.3(6) .
C4 C5 C6 118.7(7) .
C4 C5 H5 120.7 .
C6 C5 H5 120.7 .
C7 C6 C5 120.1(7) .
C7 C6 H6 119.9 .
C5 C6 H6 119.9 .
C6 C7 C8 119.4(7) .
C6 C7 H7 120.3 .
C8 C7 H7 120.3 .
N4 C8 C7 119.1(7) .
N4 C8 C9 110.8(6) .
C7 C8 C9 130.1(7) .
N7 C9 N8 115.5(6) .
N7 C9 C8 128.5(6) .
N8 C9 C8 115.9(6) .
N7 C10 C11 129.7(7) .
N7 C10 C15 108.7(6) .
C11 C10 C15 121.6(7) .
C12 C11 C10 117.1(7) .
C12 C11 H11 121.5 .
C10 C11 H11 121.5 .
C11 C12 C13 122.0(7) .
C11 C12 H12 119.0 .
C13 C12 H12 119.0 .
C14 C13 C12 121.7(7) .
C14 C13 H160 119.1 .
C12 C13 H160 119.1 .
C13 C14 C15 117.3(7) .
C13 C14 H14A 121.4 .
C15 C14 H14A 121.4 .
N8 C15 C10 108.2(6) .
N8 C15 C14 131.6(7) .
C10 C15 C14 120.3(7) .
N5 C16 N6 115.6(6) .
N5 C16 C4 128.6(6) .
N6 C16 C4 115.8(6) .
C18 C17 N6 133.1(6) .
C18 C17 C22 120.7(6) .
N6 C17 C22 106.2(5) .
C19 C18 C17 117.5(7) .
C19 C18 H18 121.2 .
C17 C18 H18 121.2 .
C18 C19 C20 122.0(7) .
C18 C19 H19A 119.0 .
C20 C19 H19A 119.0 .
C21 C20 C19 121.2(7) .
C21 C20 H20A 119.4 .
C19 C20 H20A 119.4 .
C20 C21 C22 117.8(7) .
C20 C21 H21 121.1 .
C22 C21 H21 121.1 .
C21 C22 N5 129.6(7) .
C21 C22 C17 120.8(6) .
N5 C22 C17 109.6(6) .
N10 C23 C24 107.5(5) .
N10 C23 C28 116.0(6) .
C24 C23 C28 112.0(6) .
N10 C23 H23 107.0 .
C24 C23 H23 107.0 .
C28 C23 H23 107.0 .
N9 C24 C25 116.9(6) .
N9 C24 C23 106.3(5) .
C25 C24 C23 111.0(5) .
N9 C24 H24 107.4 .
C25 C24 H24 107.4 .
C23 C24 H24 107.4 .
C24 C25 C26 110.2(6) .
C24 C25 H25A 109.6 .
C26 C25 H25A 109.6 .
C24 C25 H25B 109.6 .
C26 C25 H25B 109.6 .
H25A C25 H25B 108.1 .
C27 C26 C25 111.2(6) .
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 111.7(6) .
C26 C27 H27A 109.3 .
C28 C27 H27A 109.3 .
C26 C27 H27B 109.3 .
C28 C27 H27B 109.3 .
H27A C27 H27B 107.9 .
C23 C28 C27 108.8(6) .
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 125.2(7) .
N10 C29 H29 117.4 .
C30 C29 H29 117.4 .
C35 C30 C31 119.7(8) .
C35 C30 C29 123.0(7) .
C31 C30 C29 117.0(7) .
C32 C31 C30 122.9(9) .
C32 C31 H31 118.6 .
C30 C31 H31 118.6 .
C31 C32 C33 117.6(8) .
C31 C32 H32 121.2 .
C33 C32 H32 121.2 .
C34 C33 C32 121.3(8) .
C34 C33 H33 119.4 .
C32 C33 H33 119.4 .
C33 C34 C35 121.0(8) .
C33 C34 H34 119.5 .
C35 C34 H34 119.5 .
O4 C35 C30 124.7(6) .
O4 C35 C34 117.7(7) .
C30 C35 C34 117.5(8) .
N9 C36 C37 126.5(7) .
N9 C36 H36 116.7 .
C37 C36 H36 116.7 .
C38 C37 C42 118.7(6) .
C38 C37 C36 118.4(7) .
C42 C37 C36 122.8(7) .
C37 C38 C39 122.6(8) .
C37 C38 H38 118.7 .
C39 C38 H38 118.7 .
C40 C39 C38 117.7(7) .
C40 C39 H39 121.1 .
C38 C39 H39 121.1 .
C39 C40 C41 122.0(7) .
C39 C40 H40 119.0 .
C41 C40 H40 119.0 .
C40 C41 C42 120.5(7) .
C40 C41 H41 119.7 .
C42 C41 H41 119.7 .
O3 C42 C41 118.1(7) .
O3 C42 C37 123.5(6) .
C41 C42 C37 118.4(7) .
N11 C43 C48 116.6(5) .
N11 C43 C44 107.1(5) .
C48 C43 C44 111.2(5) .
N11 C43 H43 107.2 .
C48 C43 H43 107.2 .
C44 C43 H43 107.2 .
N12 C44 C45 117.1(5) .
N12 C44 C43 105.9(5) .
C45 C44 C43 109.9(5) .
N12 C44 H44 107.9 .
C45 C44 H44 107.9 .
C43 C44 H44 107.9 .
C44 C45 C46 111.0(6) .
C44 C45 H45A 109.4 .
C46 C45 H45A 109.4 .
C44 C45 H45B 109.4 .
C46 C45 H45B 109.4 .
H45A C45 H45B 108.0 .
C45 C46 C47 111.7(5) .
C45 C46 H46A 109.3 .
C47 C46 H46A 109.3 .
C45 C46 H46B 109.3 .
C47 C46 H46B 109.3 .
H46A C46 H46B 107.9 .
C48 C47 C46 111.5(6) .
C48 C47 H47A 109.3 .
C46 C47 H47A 109.3 .
C48 C47 H47B 109.3 .
C46 C47 H47B 109.3 .
H47A C47 H47B 108.0 .
C43 C48 C47 110.0(6) .
C43 C48 H48A 109.7 .
C47 C48 H48A 109.7 .
C43 C48 H48B 109.7 .
C47 C48 H48B 109.7 .
H48A C48 H48B 108.2 .
N12 C49 C50 124.4(6) .
N12 C49 H49 117.8 .
C50 C49 H49 117.8 .
C51 C50 C55 118.4(6) .
C51 C50 C49 118.0(6) .
C55 C50 C49 123.6(6) .
C52 C51 C50 122.2(6) .
C52 C51 H51 118.9 .
C50 C51 H51 118.9 .
C51 C52 C53 118.9(7) .
C51 C52 H52 120.5 .
C53 C52 H52 120.5 .
C54 C53 C52 121.2(7) .
C54 C53 H53 119.4 .
C52 C53 H53 119.4 .
C53 C54 C55 120.4(6) .
C53 C54 H54 119.8 .
C55 C54 H54 119.8 .
O1 C55 C54 118.7(6) .
O1 C55 C50 122.4(6) .
C54 C55 C50 118.8(6) .
N11 C56 C57 124.0(6) .
N11 C56 H56 118.0 .
C57 C56 H56 118.0 .
C58 C57 C62 118.4(6) .
C58 C57 C56 125.4(6) .
C62 C57 C56 116.1(6) .
O2 C58 C59 118.4(6) .
O2 C58 C57 123.0(6) .
C59 C58 C57 118.5(6) .
C60 C59 C58 121.3(7) .
C60 C59 H59 119.4 .
C58 C59 H59 119.4 .
C59 C60 C61 121.9(7) .
C59 C60 H60 119.1 .
C61 C60 H60 119.1 .
C62 C61 C60 118.6(7) .
C62 C61 H61 120.7 .
C60 C61 H61 120.7 .
C61 C62 C57 121.3(7) .
C61 C62 H62 119.4 .
C57 C62 H62 119.4 .
N13 C63 Fe2 177.4(6) .
N15 C64 Fe2 175.6(6) 1_455
N14 C65 Fe2 178.9(6) .
N20 C66 C67 120.3(7) .
N20 C66 C78 111.4(6) .
C67 C66 C78 128.1(7) .
C66 C67 C68 116.5(8) .
C66 C67 H67 121.7 .
C68 C67 H67 121.7 .
C69 C68 C67 121.8(7) .
C69 C68 H68 119.1 .
C67 C68 H68 119.1 .
C68 C69 C70 118.6(7) .
C68 C69 H69 120.7 .
C70 C69 H69 120.7 .
N20 C70 C69 119.8(7) .
N20 C70 C71 111.4(6) .
C69 C70 C71 128.8(7) .
N16 C71 N17 118.4(8) .
N16 C71 C70 128.9(7) .
N17 C71 C70 112.7(6) .
N16 C72 C77 130.0(8) .
N16 C72 C73 110.2(7) .
C77 C72 C73 119.7(9) .
C74 C73 N17 132.9(7) .
C74 C73 C72 121.9(7) .
N17 C73 C72 105.2(7) .
C73 C74 C75 117.4(8) .
C73 C74 H74 121.3 .
C75 C74 H74 121.3 .
C74 C75 C76 121.4(9) .
C74 C75 H75 119.3 .
C76 C75 H75 119.3 .
C77 C76 C75 122.5(9) .
C77 C76 H76 118.7 .
C75 C76 H76 118.7 .
C76 C77 C72 117.0(9) .
C76 C77 H77 121.5 .
C72 C77 H77 121.5 .
N18 C78 N19 115.6(6) .
N18 C78 C66 129.3(6) .
N19 C78 C66 114.9(6) .
N18 C79 C84 110.0(6) .
N18 C79 C80 129.9(7) .
C84 C79 C80 120.1(7) .
C81 C80 C79 118.4(7) .
C81 C80 H80 120.8 .
C79 C80 H80 120.8 .
C80 C81 C82 122.1(7) .
C80 C81 H81 119.0 .
C82 C81 H81 119.0 .
C83 C82 C81 121.1(7) .
C83 C82 H82 119.4 .
C81 C82 H82 119.4 .
C82 C83 C84 116.8(7) .
C82 C83 H83 121.6 .
C84 C83 H83 121.6 .
N19 C84 C79 107.3(6) .
N19 C84 C83 131.1(6) .
C79 C84 C83 121.6(6) .
N22 C85 C90 117.0(6) .
N22 C85 C86 106.0(6) .
C90 C85 C86 111.6(6) .
N22 C85 H85 107.3 .
C90 C85 H85 107.3 .
C86 C85 H85 107.3 .
N21 C86 C85 105.4(6) .
N21 C86 C87 117.7(6) .
C85 C86 C87 110.3(6) .
N21 C86 H86 107.7 .
C85 C86 H86 107.7 .
C87 C86 H86 107.7 .
C88 C87 C86 112.1(7) .
C88 C87 H87A 109.2 .
C86 C87 H87A 109.2 .
C88 C87 H87B 109.2 .
C86 C87 H87B 109.2 .
H87A C87 H87B 107.9 .
C87 C88 C89 110.3(6) .
C87 C88 H88A 109.6 .
C89 C88 H88A 109.6 .
C87 C88 H88B 109.6 .
C89 C88 H88B 109.6 .
H88A C88 H88B 108.1 .
C90 C89 C88 112.0(6) .
C90 C89 H89A 109.2 .
C88 C89 H89A 109.2 .
C90 C89 H89B 109.2 .
C88 C89 H89B 109.2 .
H89A C89 H89B 107.9 .
C85 C90 C89 110.1(6) .
C85 C90 H90A 109.6 .
C89 C90 H90A 109.6 .
C85 C90 H90B 109.6 .
C89 C90 H90B 109.6 .
H90A C90 H90B 108.2 .
C97 C91 C93 118.9(8) .
C97 C91 C92 123.6(7) .
C93 C91 C92 117.5(7) .
N21 C92 C91 126.4(7) .
N21 C92 H92 116.8 .
C91 C92 H92 116.8 .
C94 C93 C91 121.7(8) .
C94 C93 H93 119.1 .
C91 C93 H93 119.1 .
C95 C94 C93 118.6(8) .
C95 C94 H94 120.7 .
C93 C94 H94 120.7 .
C94 C95 C96 121.2(9) .
C94 C95 H95 119.4 .
C96 C95 H95 119.4 .
C95 C96 C97 120.1(8) .
C95 C96 H96 120.0 .
C97 C96 H96 120.0 .
O5 C97 C91 124.0(7) .
O5 C97 C96 116.7(7) .
C91 C97 C96 119.3(8) .
N22 C98 C99 125.0(7) .
N22 C98 H98 117.5 .
C99 C98 H98 117.5 .
C100 C99 C104 119.1(7) .
C100 C99 C98 123.2(7) .
C104 C99 C98 117.6(7) .
O6 C100 C101 117.9(7) .
O6 C100 C99 123.5(7) .
C101 C100 C99 118.6(7) .
C102 C101 C100 120.2(8) .
C102 C101 H101 119.9 .
C100 C101 H101 119.9 .
C101 C102 C103 122.7(8) .
C101 C102 H102 118.7 .
C103 C102 H102 118.6 .
C104 C103 C102 117.6(8) .
C104 C103 H103 121.2 .
C102 C103 H103 121.2 .
C103 C104 C99 121.8(8) .
C103 C104 H104 119.1 .
C99 C104 H104 119.1 .
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 106.0(5) .
N24 C107 C112 114.6(6) .
C108 C107 C112 111.3(5) .
N24 C107 H107 108.3 .
C108 C107 H107 108.3 .
C112 C107 H107 108.3 .
N23 C108 C107 106.1(5) .
N23 C108 C109 114.8(6) .
C107 C108 C109 112.1(5) .
N23 C108 H108 107.9 .
C107 C108 H108 107.9 .
C109 C108 H108 107.9 .
C108 C109 C110 108.9(6) .
C108 C109 H10G 109.9 .
C110 C109 H10G 109.9 .
C108 C109 H10H 109.9 .
C110 C109 H10H 109.9 .
H10G C109 H10H 108.3 .
C111 C110 C109 111.5(6) .
C111 C110 H163 109.3 .
C109 C110 H163 109.3 .
C111 C110 H11B 109.3 .
C109 C110 H11B 109.3 .
H163 C110 H11B 108.0 .
C110 C111 C112 112.4(6) .
C110 C111 H11C 109.1 .
C112 C111 H11C 109.1 .
C110 C111 H11D 109.1 .
C112 C111 H11D 109.1 .
H11C C111 H11D 107.9 .
C107 C112 C111 107.4(6) .
C107 C112 H11E 110.2 .
C111 C112 H11E 110.2 .
C107 C112 H11F 110.2 .
C111 C112 H11F 110.2 .
H11E C112 H11F 108.5 .
N24 C113 C114 127.0(7) .
N24 C113 H113 116.5 .
C114 C113 H113 116.5 .
C119 C114 C115 119.8(6) .
C119 C114 C113 119.2(6) .
C115 C114 C113 121.0(6) .
O9 C115 C116 119.0(6) .
O9 C115 C114 124.3(6) .
C116 C115 C114 116.7(6) .
C117 C116 C115 121.2(7) .
C117 C116 H116 119.4 .
C115 C116 H116 119.4 .
C116 C117 C118 121.4(7) .
C116 C117 H117 119.3 .
C118 C117 H117 119.3 .
C119 C118 C117 118.5(7) .
C119 C118 H118 120.8 .
C117 C118 H118 120.8 .
C118 C119 C114 122.4(7) .
C118 C119 H119 118.8 .
C114 C119 H119 118.8 .
N23 C120 C121 126.6(7) .
N23 C120 H120 116.7 .
C121 C120 H120 116.7 .
C122 C121 C126 120.5(7) .
C122 C121 C120 117.5(7) .
C126 C121 C120 121.9(7) .
C123 C122 C121 121.3(8) .
C123 C122 H122 119.3 .
C121 C122 H122 119.3 .
C122 C123 C124 119.0(8) .
C122 C123 H123 120.5 .
C124 C123 H123 120.5 .
C125 C124 C123 121.2(8) .
C125 C124 H124 119.4 .
C123 C124 H124 119.4 .
C124 C125 C126 120.6(8) .
C124 C125 H125 119.7 .
C126 C125 H125 119.7 .
O10 C126 C125 117.9(7) .
O10 C126 C121 124.8(7) .
C125 C126 C121 117.3(7) .
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 177.3(9) .
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 1.918(7) .
Fe1 N6 1.933(6) .
Fe1 N4 1.938(5) .
Fe1 C2 1.943(7) .
Fe1 C1 1.949(7) .
Fe1 N8 1.955(5) .
Fe2 N17 1.919(6) .
Fe2 C65 1.920(7) .
Fe2 N20 1.923(5) .
Fe2 C64 1.963(7) .
Fe2 N19 1.968(6) .
Fe2 C63 1.971(7) .
Mn1 O3 1.865(5) .
Mn1 O4 1.879(5) .
Mn1 N9 1.989(6) .
Mn1 N10 1.997(5) .
Mn1 N15 2.268(5) .
Mn1 N1 2.331(5) .
Mn2 O2 1.874(4) .
Mn2 O1 1.891(5) .
Mn2 N12 1.989(5) .
Mn2 N11 2.000(6) .
Mn2 N13 2.277(5) .
Mn2 N2 2.287(5) .
Mn3 O5 1.860(6) .
Mn3 O6 1.897(5) .
Mn3 N22 1.972(6) .
Mn3 N21 1.980(6) .
Mn3 O8 2.297(5) .
Mn3 O7 2.309(6) .
Mn3 H7A 2.1718 .
Mn4 O9 1.868(5) .
Mn4 O10 1.884(5) .
Mn4 N24 1.985(6) .
Mn4 N23 2.008(5) .
Mn4 O12 2.263(5) .
Mn4 O11 2.311(5) .
O1 C55 1.332(8) .
O2 C58 1.313(8) .
O3 C42 1.326(8) .
O4 C35 1.322(9) .
O5 C97 1.354(9) .
O6 C100 1.338(9) .
O7 C106 1.382(13) .
O7 H7A 0.8525 .
O8 C105 1.425(9) .
O8 H8A 0.8629 .
O9 C115 1.308(8) .
O10 C126 1.339(9) .
O11 C128 1.396(10) .
O11 H11A 0.8235 .
O12 C127 1.394(8) .
O12 H12A 0.8430 .
O14 C133 1.378(9) .
O14 H14 0.8200 .
O15 C136 1.332(12) .
O15 H15 0.8200 .
O16 C135 1.557(18) .
O17 C134 1.415(13) .
O19 C130 1.356(10) .
O19 H19 0.8770 .
O20 C131 1.394(10) .
O20 H20 0.8200 .
N1 C1 1.155(8) .
N2 C2 1.164(8) .
N3 C3 1.156(8) .
N4 C4 1.326(8) .
N4 C8 1.358(8) .
N5 C16 1.339(8) .
N5 C22 1.409(8) .
N6 C16 1.381(8) .
N6 C17 1.398(8) .
N7 C9 1.306(8) .
N7 C10 1.391(9) .
N8 C15 1.373(9) .
N8 C9 1.381(8) .
N9 C36 1.278(9) .
N9 C24 1.492(7) .
N10 C29 1.275(8) .
N10 C23 1.495(8) .
N11 C56 1.287(8) .
N11 C43 1.484(7) .
N12 C49 1.285(8) .
N12 C44 1.463(8) .
N13 C63 1.138(8) .
N14 C65 1.155(9) .
N15 C64 1.139(8) 1_655
N16 C71 1.305(9) .
N16 C72 1.381(11) .
N17 C71 1.349(9) .
N17 C73 1.394(9) .
N18 C78 1.328(9) .
N18 C79 1.387(9) .
N19 C78 1.354(8) .
N19 C84 1.360(8) .
N20 C70 1.301(8) .
N20 C66 1.352(9) .
N21 C92 1.306(9) .
N21 C86 1.477(9) .
N22 C98 1.300(9) .
N22 C85 1.482(8) .
N23 C120 1.279(8) .
N23 C108 1.491(8) .
N24 C113 1.283(8) .
N24 C107 1.485(8) .
N25 C129 1.120(9) .
C4 C5 1.372(9) .
C4 C16 1.446(9) .
C5 C6 1.381(10) .
C5 H5 0.9300 .
C6 C7 1.376(10) .
C6 H6 0.9300 .
C7 C8 1.381(9) .
C7 H7 0.9300 .
C8 C9 1.451(10) .
C10 C11 1.393(10) .
C10 C15 1.400(9) .
C11 C12 1.370(10) .
C11 H11 0.9300 .
C12 C13 1.394(10) .
C12 H12 0.9300 .
C13 C14 1.370(11) .
C13 H160 0.9300 .
C14 C15 1.409(10) .
C14 H14A 0.9300 .
C17 C18 1.373(9) .
C17 C22 1.437(9) .
C18 C19 1.365(10) .
C18 H18 0.9300 .
C19 C20 1.409(11) .
C19 H19A 0.9300 .
C20 C21 1.369(10) .
C20 H20A 0.9300 .
C21 C22 1.374(10) .
C21 H21 0.9300 .
C23 C24 1.515(9) .
C23 C28 1.517(9) .
C23 H23 0.9800 .
C24 C25 1.503(9) .
C24 H24 0.9800 .
C25 C26 1.521(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.495(11) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.538(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.432(10) .
C29 H29 0.9300 .
C30 C35 1.391(10) .
C30 C31 1.394(10) .
C31 C32 1.360(11) .
C31 H31 0.9300 .
C32 C33 1.399(13) .
C32 H32 0.9300 .
C33 C34 1.364(11) .
C33 H33 0.9300 .
C34 C35 1.421(10) .
C34 H34 0.9300 .
C36 C37 1.430(9) .
C36 H36 0.9300 .
C37 C38 1.382(10) .
C37 C42 1.418(10) .
C38 C39 1.384(10) .
C38 H38 0.9300 .
C39 C40 1.369(11) .
C39 H39 0.9300 .
C40 C41 1.378(11) .
C40 H40 0.9300 .
C41 C42 1.392(9) .
C41 H41 0.9300 .
C43 C48 1.504(9) .
C43 C44 1.552(9) .
C43 H43 0.9800 .
C44 C45 1.518(9) .
C44 H44 0.9800 .
C45 C46 1.520(9) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C47 1.526(10) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.525(9) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.429(9) .
C49 H49 0.9300 .
C50 C51 1.408(9) .
C50 C55 1.425(9) .
C51 C52 1.362(9) .
C51 H51 0.9300 .
C52 C53 1.398(10) .
C52 H52 0.9300 .
C53 C54 1.377(10) .
C53 H53 0.9300 .
C54 C55 1.403(9) .
C54 H54 0.9300 .
C56 C57 1.432(9) .
C56 H56 0.9300 .
C57 C58 1.415(10) .
C57 C62 1.423(9) .
C58 C59 1.402(8) .
C59 C60 1.355(10) .
C59 H59 0.9300 .
C60 C61 1.384(10) .
C60 H60 0.9300 .
C61 C62 1.383(9) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C64 N15 1.139(8) 1_455
C66 C67 1.397(10) .
C66 C78 1.466(10) .
C67 C68 1.399(11) .
C67 H67 0.9300 .
C68 C69 1.354(12) .
C68 H68 0.9300 .
C69 C70 1.410(10) .
C69 H69 0.9300 .
C70 C71 1.486(11) .
C72 C77 1.408(11) .
C72 C73 1.437(11) .
C73 C74 1.362(11) .
C74 C75 1.387(11) .
C74 H74 0.9300 .
C75 C76 1.394(13) .
C75 H75 0.9300 .
C76 C77 1.371(14) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C79 C84 1.390(9) .
C79 C80 1.402(10) .
C80 C81 1.359(10) .
C80 H80 0.9300 .
C81 C82 1.397(11) .
C81 H81 0.9300 .
C82 C83 1.385(10) .
C82 H82 0.9300 .
C83 C84 1.415(9) .
C83 H83 0.9300 .
C85 C90 1.511(10) .
C85 C86 1.517(10) .
C85 H85 0.9800 .
C86 C87 1.520(9) .
C86 H86 0.9800 .
C87 C88 1.509(11) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C88 C89 1.527(11) .
C88 H88A 0.9700 .
C88 H88B 0.9700 .
C89 C90 1.514(10) .
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 H90A 0.9700 .
C90 H90B 0.9700 .
C91 C97 1.387(10) .
C91 C93 1.398(10) .
C91 C92 1.419(10) .
C92 H92 0.9300 .
C93 C94 1.390(11) .
C93 H93 0.9300 .
C94 C95 1.365(11) .
C94 H94 0.9300 .
C95 C96 1.388(12) .
C95 H95 0.9300 .
C96 C97 1.406(11) .
C96 H96 0.9300 .
C98 C99 1.441(10) .
C98 H98 0.9300 .
C99 C100 1.408(11) .
C99 C104 1.409(10) .
C100 C101 1.394(10) .
C101 C102 1.365(11) .
C101 H101 0.9300 .
C102 C103 1.387(11) .
C102 H102 0.9300 .
C103 C104 1.369(10) .
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 1.516(9) .
C107 C112 1.525(10) .
C107 H107 0.9800 .
C108 C109 1.522(9) .
C108 H108 0.9800 .
C109 C110 1.563(10) .
C109 H10G 0.9700 .
C109 H10H 0.9700 .
C110 C111 1.497(10) .
C110 H163 0.9700 .
C110 H11B 0.9700 .
C111 C112 1.541(9) .
C111 H11C 0.9700 .
C111 H11D 0.9700 .
C112 H11E 0.9700 .
C112 H11F 0.9700 .
C113 C114 1.438(9) .
C113 H113 0.9300 .
C114 C119 1.384(10) .
C114 C115 1.434(9) .
C115 C116 1.402(10) .
C116 C117 1.356(10) .
C116 H116 0.9300 .
C117 C118 1.407(10) .
C117 H117 0.9300 .
C118 C119 1.337(10) .
C118 H118 0.9300 .
C119 H119 0.9300 .
C120 C121 1.428(10) .
C120 H120 0.9300 .
C121 C122 1.394(10) .
C121 C126 1.408(10) .
C122 C123 1.360(11) .
C122 H122 0.9300 .
C123 C124 1.387(11) .
C123 H123 0.9300 .
C124 C125 1.381(11) .
C124 H124 0.9300 .
C125 C126 1.407(11) .
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 1.465(11) .
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 .
