#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111883.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_7111883
loop_
_publ_author_name
'Li Cao'
'Jun Tao'
'Qian Gao'
'Tao Liu'
'Zhengcai Xia'
'Dongfeng Li'
_publ_section_title
;
 Selective on/off switching at room temperature of a magnetic bistable
 {Fe2Co2} complex with single crystal-to-single crystal transformation via
 intramolecular electron transfer
;
_journal_name_full               Chem.Commun.
_journal_page_first              1665
_journal_paper_doi               10.1039/c3cc48116f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C88 H84 B2 Cl2 Co2 Fe2 N26 O24'
_chemical_formula_weight         2211.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.639(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.331(4)
_cell_length_b                   18.336(4)
_cell_length_c                   20.417(3)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.30
_cell_volume                     5090(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1150
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.7828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.073
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         8810
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.2723
_refine_ls_R_factor_gt           0.1634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3821
_refine_ls_wR_factor_ref         0.4416
_reflns_number_gt                4192
_reflns_number_total             8810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48116f.txt
_cod_data_source_block           1(273K)
_cod_original_cell_volume        5090.0(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25543(12) 0.51421(10) 0.62841(9) 0.0469(6) Uani 1 1 d . . .
Fe1 Fe -0.01975(13) 0.45645(10) 0.66812(10) 0.0466(6) Uani 1 1 d . A .
C1 C 0.0890(8) 0.4812(7) 0.6614(6) 0.044(3) Uani 1 1 d . . .
N1 N 0.1526(8) 0.4931(6) 0.6537(6) 0.054(3) Uani 1 1 d . . .
C2 C -0.1051(8) 0.4710(6) 0.5559(6) 0.038(3) Uani 1 1 d . . .
N2 N -0.1535(7) 0.4786(5) 0.4915(5) 0.044(2) Uani 1 1 d . . .
C3 C -0.0303(14) 0.5607(11) 0.6739(11) 0.084(5) Uani 1 1 d . . .
N3 N -0.0447(15) 0.6231(11) 0.6735(12) 0.122(6) Uani 1 1 d . . .
B1 B -0.0357(12) 0.3333(11) 0.7625(10) 0.067(5) Uani 1 1 d . . .
H1 H -0.0386 0.2945 0.7942 0.080 Uiso 1 1 d R . .
N4 N -0.0054(6) 0.3508(5) 0.6560(5) 0.039(2) Uani 1 1 d . . .
N5 N -0.0135(8) 0.3018(6) 0.7022(6) 0.055(3) Uani 1 1 d . . .
N6 N 0.0687(8) 0.4415(7) 0.7826(5) 0.060(3) Uani 1 1 d . . .
N7 N 0.0470(9) 0.3879(8) 0.8148(7) 0.077(4) Uani 1 1 d . A .
N8 N -0.1346(7) 0.4325(5) 0.6738(6) 0.045(2) Uani 1 1 d . . .
N9 N -0.1311(8) 0.3735(6) 0.7157(6) 0.059(3) Uani 1 1 d . A .
N10 N 0.3646(6) 0.5505(5) 0.6088(6) 0.041(2) Uani 1 1 d . . .
N11 N 0.2438(7) 0.6287(6) 0.6306(5) 0.051(3) Uani 1 1 d . B .
N12 N 0.2693(6) 0.3999(5) 0.6260(5) 0.033(2) Uani 1 1 d . . .
N13 N 0.3693(7) 0.4887(6) 0.7458(5) 0.047(3) Uani 1 1 d . . .
C4 C 0.0094(11) 0.3128(9) 0.6084(9) 0.069(4) Uani 1 1 d . . .
H4 H 0.0170 0.3330 0.5703 0.083 Uiso 1 1 calc R . .
C5 C 0.0121(12) 0.2404(9) 0.6229(10) 0.077(5) Uani 1 1 d . . .
H5 H 0.0205 0.2024 0.5969 0.092 Uiso 1 1 calc R . .
C6 C -0.0001(11) 0.2353(9) 0.6834(10) 0.073(4) Uani 1 1 d . . .
H6 H 0.0007 0.1923 0.7078 0.088 Uiso 1 1 calc R . .
C7 C 0.134(6) 0.488(5) 0.838(5) 0.073(16) Uani 0.52(10) 1 d P A 1
H7 H 0.1600 0.5298 0.8299 0.087 Uiso 0.52(10) 1 calc PR A 1
C8 C 0.155(4) 0.464(4) 0.906(2) 0.079(19) Uani 0.52(10) 1 d P A 1
H8 H 0.1980 0.4862 0.9545 0.095 Uiso 0.52(10) 1 calc PR A 1
C9 C 0.107(6) 0.408(5) 0.895(4) 0.080(17) Uani 0.52(10) 1 d P A 1
H9 H 0.1100 0.3817 0.9357 0.096 Uiso 0.52(10) 1 calc PR A 1
C7' C 0.159(7) 0.459(5) 0.842(5) 0.080(19) Uani 0.48(10) 1 d P A 2
H7' H 0.1962 0.4948 0.8379 0.096 Uiso 0.48(10) 1 calc PR A 2
C8' C 0.193(5) 0.420(4) 0.909(2) 0.08(2) Uani 0.48(10) 1 d P A 2
H8' H 0.2531 0.4236 0.9566 0.098 Uiso 0.48(10) 1 calc PR A 2
C9' C 0.119(7) 0.374(6) 0.890(5) 0.081(18) Uani 0.48(10) 1 d P A 2
H9' H 0.1174 0.3394 0.9231 0.097 Uiso 0.48(10) 1 calc PR A 2
C10 C -0.2296(12) 0.4531(9) 0.6322(10) 0.074(4) Uani 1 1 d . A .
H10 H -0.2549 0.4903 0.5950 0.088 Uiso 1 1 calc R . .
C11 C -0.2831(13) 0.4139(10) 0.6505(11) 0.079(5) Uani 1 1 d . . .
H11 H -0.3496 0.4198 0.6305 0.095 Uiso 1 1 calc R A .
C12 C -0.2201(11) 0.3629(9) 0.7050(10) 0.071(4) Uani 1 1 d . A .
H12 H -0.2356 0.3280 0.7297 0.085 Uiso 1 1 calc R . .
C13 C 0.4201(10) 0.5103(8) 0.5977(7) 0.053(3) Uani 1 1 d . . .
H13 H 0.4146 0.4600 0.6003 0.063 Uiso 1 1 calc R . .
C14 C 0.4870(10) 0.5353(8) 0.5823(8) 0.059(4) Uani 1 1 d . . .
H14 H 0.5252 0.5037 0.5743 0.071 Uiso 1 1 calc R . .
C15 C 0.4944(11) 0.6114(9) 0.5792(7) 0.064(4) Uani 1 1 d . . .
C16 C 0.4333(10) 0.6563(7) 0.5888(7) 0.050(3) Uani 1 1 d . . .
H16 H 0.4366 0.7068 0.5859 0.061 Uiso 1 1 calc R . .
C17 C 0.3686(8) 0.6251(6) 0.6024(6) 0.041(3) Uani 1 1 d . . .
C18 C 0.2954(8) 0.6672(6) 0.6110(6) 0.038(3) Uani 1 1 d . . .
C19 C 0.2795(10) 0.7399(8) 0.5928(8) 0.061(4) Uani 1 1 d . B .
H19 H 0.3164 0.7639 0.5774 0.073 Uiso 1 1 calc R . .
C20 C 0.2095(13) 0.7783(8) 0.5969(10) 0.071(4) Uani 1 1 d . . .
C21 C 0.1546(12) 0.7376(8) 0.6173(9) 0.067(4) Uani 1 1 d . B .
H21 H 0.1046 0.7601 0.6189 0.081 Uiso 1 1 calc R . .
C22 C 0.1733(10) 0.6650(8) 0.6351(8) 0.061(4) Uani 1 1 d . . .
H22 H 0.1375 0.6396 0.6506 0.073 Uiso 1 1 calc R B .
C23 C 0.5710(11) 0.6436(11) 0.5671(9) 0.073(5) Uani 1 1 d . . .
C24 C 0.6574(17) 0.7423(15) 0.5639(18) 0.137(9) Uani 1 1 d . . .
H24A H 0.6608 0.7136 0.5256 0.164 Uiso 1 1 calc R . .
H24B H 0.6415 0.7924 0.5456 0.164 Uiso 1 1 calc R . .
C25 C 0.751(2) 0.738(2) 0.643(2) 0.24(2) Uani 1 1 d . . .
H25A H 0.7751 0.7865 0.6617 0.362 Uiso 1 1 calc R . .
H25B H 0.7990 0.7116 0.6389 0.362 Uiso 1 1 calc R . .
H25C H 0.7399 0.7136 0.6787 0.362 Uiso 1 1 calc R . .
C26 C 0.174(19) 0.853(14) 0.573(15) 0.12(4) Uani 0.47(3) 1 d PD B 1
O3 O 0.121(12) 0.881(8) 0.591(6) 0.12(3) Uani 0.47(3) 1 d PD B 1
O4 O 0.211(7) 0.883(8) 0.538(9) 0.12(3) Uani 0.47(3) 1 d PD B 1
C27 C 0.154(4) 0.949(2) 0.492(4) 0.13(2) Uani 0.47(3) 1 d P B 1
H27A H 0.1345 0.9737 0.5237 0.161 Uiso 0.47(3) 1 calc PR B 1
H27B H 0.2001 0.9812 0.4908 0.161 Uiso 0.47(3) 1 calc PR B 1
C28 C 0.064(5) 0.946(3) 0.410(4) 0.14(2) Uani 0.47(3) 1 d P B 1
H28A H 0.0764 0.9715 0.3752 0.217 Uiso 0.47(3) 1 calc PR B 1
H28B H 0.0098 0.9687 0.4083 0.217 Uiso 0.47(3) 1 calc PR B 1
H28C H 0.0480 0.8962 0.3935 0.217 Uiso 0.47(3) 1 calc PR B 1
C26' C 0.197(11) 0.858(12) 0.574(13) 0.12(5) Uani 0.53(3) 1 d PD B 2
O3' O 0.256(5) 0.888(7) 0.565(7) 0.12(3) Uani 0.53(3) 1 d PD B 2
O4' O 0.115(10) 0.884(7) 0.559(6) 0.12(2) Uani 0.53(3) 1 d PD B 2
C27' C 0.083(4) 0.962(2) 0.536(4) 0.131(19) Uani 0.53(3) 1 d P B 2
H27C H 0.0534 0.9808 0.5634 0.157 Uiso 0.53(3) 1 calc PR B 2
H27D H 0.1368 0.9929 0.5475 0.157 Uiso 0.53(3) 1 calc PR B 2
C28' C 0.008(4) 0.955(2) 0.450(4) 0.14(2) Uani 0.53(3) 1 d P B 2
H28D H -0.0562 0.9473 0.4402 0.217 Uiso 0.53(3) 1 calc PR B 2
H28E H 0.0242 0.9138 0.4297 0.217 Uiso 0.53(3) 1 calc PR B 2
H28F H 0.0074 0.9983 0.4236 0.217 Uiso 0.53(3) 1 calc PR B 2
C29 C 0.2161(11) 0.3563(8) 0.5614(8) 0.065(4) Uani 1 1 d . . .
H29 H 0.1848 0.3782 0.5121 0.078 Uiso 1 1 calc R . .
C30 C 0.2062(12) 0.2845(8) 0.5643(9) 0.070(4) Uani 1 1 d . . .
H30 H 0.1672 0.2573 0.5186 0.085 Uiso 1 1 calc R . .
C31 C 0.2562(9) 0.2512(8) 0.6383(7) 0.061(4) Uani 1 1 d . . .
C32 C 0.3127(10) 0.2927(7) 0.7016(7) 0.053(3) Uani 1 1 d . . .
H32 H 0.3481 0.2712 0.7511 0.063 Uiso 1 1 calc R . .
C33 C 0.3196(8) 0.3651(7) 0.6952(6) 0.048(3) Uani 1 1 d . . .
C34 C 0.3830(8) 0.4172(7) 0.7631(6) 0.045(3) Uani 1 1 d . . .
C35 C 0.4495(10) 0.3904(8) 0.8372(8) 0.054(3) Uani 1 1 d . . .
H35 H 0.4574 0.3404 0.8468 0.065 Uiso 1 1 calc R . .
C36 C 0.5050(10) 0.4409(8) 0.8980(8) 0.060(4) Uani 1 1 d . . .
C37 C 0.4927(11) 0.5139(9) 0.8791(8) 0.074(5) Uani 1 1 d . . .
H37 H 0.5306 0.5485 0.9176 0.089 Uiso 1 1 calc R . .
C38 C 0.4235(11) 0.5356(8) 0.8024(8) 0.067(4) Uani 1 1 d . . .
H38 H 0.4154 0.5852 0.7906 0.080 Uiso 1 1 calc R . .
C39 C 0.2424(12) 0.1704(8) 0.6393(9) 0.082(5) Uani 1 1 d . . .
C40 C 0.2817(16) 0.0649(11) 0.7204(12) 0.105(6) Uani 1 1 d . . .
H40A H 0.2156 0.0479 0.6818 0.126 Uiso 1 1 calc R . .
H40B H 0.2955 0.0549 0.7723 0.126 Uiso 1 1 calc R . .
C41 C 0.3563(18) 0.0230(13) 0.7099(14) 0.127(8) Uani 1 1 d . . .
H41A H 0.4217 0.0395 0.7484 0.190 Uiso 1 1 calc R . .
H41B H 0.3417 0.0320 0.6581 0.190 Uiso 1 1 calc R . .
H41C H 0.3515 -0.0283 0.7165 0.190 Uiso 1 1 calc R . .
C42 C 0.5791(12) 0.4186(11) 0.9815(9) 0.072(4) Uani 1 1 d . . .
C43 C 0.6442(16) 0.3219(12) 1.0741(10) 0.109(7) Uani 1 1 d . . .
H43A H 0.6436 0.3589 1.1078 0.131 Uiso 1 1 calc R . .
H43B H 0.6162 0.2777 1.0800 0.131 Uiso 1 1 calc R . .
C44 C 0.7443(16) 0.3080(14) 1.0993(12) 0.124(8) Uani 1 1 d . . .
H44A H 0.7458 0.2690 1.0686 0.186 Uiso 1 1 calc R . .
H44B H 0.7822 0.2945 1.1538 0.186 Uiso 1 1 calc R . .
H44C H 0.7718 0.3512 1.0921 0.186 Uiso 1 1 calc R . .
O1 O 0.6180(8) 0.6016(7) 0.5523(7) 0.091(4) Uani 1 1 d . . .
O2 O 0.5841(8) 0.7114(7) 0.5782(7) 0.083(3) Uani 1 1 d . . .
O5 O 0.2874(10) 0.1467(6) 0.7109(7) 0.098(4) Uani 1 1 d . . .
O6 O 0.1898(9) 0.1334(6) 0.5809(7) 0.092(4) Uani 1 1 d . . .
O7 O 0.5820(8) 0.3468(6) 0.9909(5) 0.080(3) Uani 1 1 d . . .
O8 O 0.6235(8) 0.4632(7) 1.0343(6) 0.091(4) Uani 1 1 d . . .
Cl1 Cl 0.531(5) 0.264(8) 0.692(5) 0.085(12) Uani 0.60(11) 1 d P C 1
O9 O 0.521(2) 0.263(4) 0.757(2) 0.11(2) Uani 0.60(11) 1 d P C 1
O10 O 0.508(6) 0.327(3) 0.636(3) 0.135(17) Uani 0.60(11) 1 d P C 1
O11 O 0.627(7) 0.237(3) 0.712(5) 0.090(17) Uani 0.60(11) 1 d P C 1
O12 O 0.460(3) 0.2133(19) 0.636(4) 0.122(18) Uani 0.60(11) 1 d P C 1
Cl1' Cl 0.533(10) 0.278(14) 0.692(9) 0.11(4) Uani 0.40(11) 1 d P C 2
O9' O 0.490(4) 0.212(3) 0.697(6) 0.12(3) Uani 0.40(11) 1 d P C 2
O10' O 0.543(5) 0.316(6) 0.753(4) 0.12(3) Uani 0.40(11) 1 d P C 2
O11' O 0.624(12) 0.268(6) 0.711(8) 0.11(3) Uani 0.40(11) 1 d P C 2
O12' O 0.458(7) 0.316(4) 0.638(4) 0.11(2) Uani 0.40(11) 1 d P C 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Co1 N2 94.3(4) . 3_566
N1 Co1 N11 95.0(4) . .
N2 Co1 N11 86.5(4) 3_566 .
N1 Co1 N12 86.1(4) . .
N2 Co1 N12 93.5(4) 3_566 .
N11 Co1 N12 178.9(4) . .
N1 Co1 N13 90.1(4) . .
N2 Co1 N13 169.0(4) 3_566 .
N11 Co1 N13 103.2(4) . .
N12 Co1 N13 76.7(4) . .
N1 Co1 N10 172.2(4) . .
N2 Co1 N10 88.1(4) 3_566 .
N11 Co1 N10 77.8(4) . .
N12 Co1 N10 101.1(3) . .
N13 Co1 N10 88.9(4) . .
C1 Fe1 C3 83.5(6) . .
C1 Fe1 C2 88.3(5) . .
C3 Fe1 C2 84.6(7) . .
C1 Fe1 N6 91.1(5) . .
C3 Fe1 N6 95.6(7) . .
C2 Fe1 N6 179.4(5) . .
C1 Fe1 N4 92.5(5) . .
C3 Fe1 N4 175.1(5) . .
C2 Fe1 N4 92.5(4) . .
N6 Fe1 N4 87.3(5) . .
C1 Fe1 N8 178.8(5) . .
C3 Fe1 N8 95.5(5) . .
C2 Fe1 N8 90.9(5) . .
N6 Fe1 N8 89.7(5) . .
N4 Fe1 N8 88.4(4) . .
N1 C1 Fe1 175.8(12) . .
C1 N1 Co1 174.4(9) . .
N2 C2 Fe1 179.2(12) . .
C2 N2 Co1 173.5(10) . 3_566
N3 C3 Fe1 174.6(19) . .
N9 B1 N7 109.0(14) . .
N9 B1 N5 107.0(12) . .
N7 B1 N5 106.7(11) . .
N9 B1 H1 111.4 . .
N7 B1 H1 111.0 . .
N5 B1 H1 111.5 . .
C4 N4 N5 106.8(11) . .
C4 N4 Fe1 133.6(10) . .
N5 N4 Fe1 119.6(8) . .
C6 N5 N4 108.0(12) . .
C6 N5 B1 135.0(12) . .
N4 N5 B1 117.0(11) . .
C7' N6 N7 101(4) . .
C7' N6 C7 28(3) . .
N7 N6 C7 111(3) . .
C7' N6 Fe1 139(4) . .
N7 N6 Fe1 117.8(8) . .
C7 N6 Fe1 129(4) . .
N6 N7 C9' 114(4) . .
N6 N7 C9 100(3) . .
C9' N7 C9 28(3) . .
N6 N7 B1 120.5(11) . .
C9' N7 B1 123(5) . .
C9 N7 B1 138(3) . .
C10 N8 N9 104.7(11) . .
C10 N8 Fe1 134.0(10) . .
N9 N8 Fe1 119.9(8) . .
C12 N9 N8 110.1(11) . .
C12 N9 B1 132.5(13) . .
N8 N9 B1 117.4(11) . .
C13 N10 C17 118.5(10) . .
C13 N10 Co1 126.8(9) . .
C17 N10 Co1 114.5(7) . .
C18 N11 C22 117.3(12) . .
C18 N11 Co1 116.5(8) . .
C22 N11 Co1 124.8(9) . .
C33 N12 C29 115.5(11) . .
C33 N12 Co1 117.4(8) . .
C29 N12 Co1 125.8(9) . .
C38 N13 C34 118.3(11) . .
C38 N13 Co1 126.3(10) . .
C34 N13 Co1 115.3(8) . .
N4 C4 C5 110.7(15) . .
N4 C4 H4 124.6 . .
C5 C4 H4 124.6 . .
C4 C5 C6 105.2(15) . .
C4 C5 H5 127.4 . .
C6 C5 H5 127.4 . .
N5 C6 C5 109.2(14) . .
N5 C6 H6 125.4 . .
C5 C6 H6 125.4 . .
C8 C7 N6 107(6) . .
C8 C7 H7 126.4 . .
N6 C7 H7 126.4 . .
C9 C8 C7 109(6) . .
C9 C8 H8 125.4 . .
C7 C8 H8 125.4 . .
C8 C9 N7 112(6) . .
C8 C9 H9 123.8 . .
N7 C9 H9 123.8 . .
N6 C7' C8' 114(7) . .
N6 C7' H7' 122.8 . .
C8' C7' H7' 122.8 . .
C9' C8' C7' 104(6) . .
C9' C8' H8' 127.8 . .
C7' C8' H8' 127.8 . .
C8' C9' N7 106(6) . .
C8' C9' H9' 126.9 . .
N7 C9' H9' 126.9 . .
C11 C10 N8 112.1(14) . .
C11 C10 H10 123.9 . .
N8 C10 H10 123.9 . .
C10 C11 C12 106.2(14) . .
C10 C11 H11 126.9 . .
C12 C11 H11 126.9 . .
N9 C12 C11 106.6(14) . .
N9 C12 H12 126.7 . .
C11 C12 H12 126.7 . .
N10 C13 C14 125.3(13) . .
N10 C13 H13 117.3 . .
C14 C13 H13 117.3 . .
C13 C14 C15 116.3(12) . .
C13 C14 H14 121.9 . .
C15 C14 H14 121.9 . .
C16 C15 C14 119.7(13) . .
C16 C15 C23 120.8(15) . .
C14 C15 C23 119.5(16) . .
C17 C16 C15 118.6(12) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 N10 121.3(11) . .
C16 C17 C18 124.2(11) . .
N10 C17 C18 114.5(10) . .
N11 C18 C19 123.1(12) . .
N11 C18 C17 116.1(10) . .
C19 C18 C17 120.6(11) . .
C18 C19 C20 121.1(14) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C19 C20 C21 115.8(14) . .
C19 C20 C26 130(5) . .
C21 C20 C26 114(6) . .
C19 C20 C26' 117(4) . .
C21 C20 C26' 127(4) . .
C26 C20 C26' 14(10) . .
C22 C21 C20 120.8(12) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 N11 121.7(13) . .
C21 C22 H22 119.2 . .
N11 C22 H22 119.2 . .
O1 C23 O2 126.2(15) . .
O1 C23 C15 118.4(17) . .
O2 C23 C15 115.3(15) . .
C25 C24 O2 103(2) . .
C25 C24 H24A 111.2 . .
O2 C24 H24A 111.2 . .
C25 C24 H24B 111.2 . .
O2 C24 H24B 111.2 . .
H24A C24 H24B 109.1 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O3 C26 O4 129(10) . .
O3 C26 C20 120(10) . .
O4 C26 C20 111(10) . .
C26 O4 C27 111(10) . .
C28 C27 O4 124(7) . .
C28 C27 H27A 106.4 . .
O4 C27 H27A 106.4 . .
C28 C27 H27B 106.4 . .
O4 C27 H27B 106.4 . .
H27A C27 H27B 106.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O3' C26' O4' 127(10) . .
O3' C26' C20 120(10) . .
O4' C26' C20 113(10) . .
C26' O4' C27' 125(10) . .
C28' C27' O4' 102(6) . .
C28' C27' H27C 111.5 . .
O4' C27' H27C 111.5 . .
C28' C27' H27D 111.5 . .
O4' C27' H27D 111.5 . .
H27C C27' H27D 109.3 . .
C27' C28' H28D 109.5 . .
C27' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C30 C29 N12 124.3(14) . .
C30 C29 H29 117.8 . .
N12 C29 H29 117.8 . .
C29 C30 C31 117.9(14) . .
C29 C30 H30 121.1 . .
C31 C30 H30 121.1 . .
C32 C31 C30 118.3(14) . .
C32 C31 C39 125.4(12) . .
C30 C31 C39 116.3(12) . .
C31 C32 C33 121.3(12) . .
C31 C32 H32 119.3 . .
C33 C32 H32 119.3 . .
N12 C33 C32 122.6(11) . .
N12 C33 C34 111.8(11) . .
C32 C33 C34 125.6(10) . .
N13 C34 C35 123.6(11) . .
N13 C34 C33 116.3(9) . .
C35 C34 C33 120.1(12) . .
C34 C35 C36 117.8(13) . .
C34 C35 H35 121.1 . .
C36 C35 H35 121.1 . .
C37 C36 C35 118.1(13) . .
C37 C36 C42 118.9(14) . .
C35 C36 C42 123.0(14) . .
C36 C37 C38 119.7(13) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
N13 C38 C37 122.4(14) . .
N13 C38 H38 118.8 . .
C37 C38 H38 118.8 . .
O6 C39 O5 124.7(15) . .
O6 C39 C31 124.4(13) . .
O5 C39 C31 110.6(13) . .
O5 C40 C41 111.1(16) . .
O5 C40 H40A 109.4 . .
C41 C40 H40A 109.4 . .
O5 C40 H40B 109.4 . .
C41 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O8 C42 O7 125.4(15) . .
O8 C42 C36 122.2(16) . .
O7 C42 C36 112.1(14) . .
C44 C43 O7 112.5(17) . .
C44 C43 H43A 109.1 . .
O7 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
O7 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C23 O2 C24 114.5(15) . .
C39 O5 C40 116.1(13) . .
C42 O7 C43 114.6(13) . .
O9 Cl1 O12 106(7) . .
O9 Cl1 O11 113(6) . .
O12 Cl1 O11 106(9) . .
O9 Cl1 O10 128(10) . .
O12 Cl1 O10 98(5) . .
O11 Cl1 O10 104(7) . .
O12' Cl1' O11' 133(10) . .
O12' Cl1' O10' 95(10) . .
O11' Cl1' O10' 105(10) . .
O12' Cl1' O9' 105(10) . .
O11' Cl1' O9' 113(10) . .
O10' Cl1' O9' 101(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.049(11) .
Co1 N2 2.065(9) 3_566
Co1 N11 2.110(12) .
Co1 N12 2.111(9) .
Co1 N13 2.117(9) .
Co1 N10 2.138(9) .
Fe1 C1 1.910(13) .
Fe1 C3 1.93(2) .
Fe1 C2 1.930(11) .
Fe1 N6 1.971(9) .
Fe1 N4 1.983(9) .
Fe1 N8 1.993(9) .
C1 N1 1.154(15) .
C2 N2 1.105(13) .
N2 Co1 2.065(9) 3_566
C3 N3 1.17(2) .
B1 N9 1.50(2) .
B1 N7 1.54(2) .
B1 N5 1.57(2) .
B1 H1 0.9800 .
N4 C4 1.321(17) .
N4 N5 1.361(13) .
N5 C6 1.332(18) .
N6 C7' 1.33(9) .
N6 N7 1.333(16) .
N6 C7 1.35(8) .
N7 C9' 1.35(9) .
N7 C9 1.42(8) .
N8 C10 1.345(17) .
N8 N9 1.360(14) .
N9 C12 1.359(17) .
N10 C13 1.284(15) .
N10 C17 1.378(15) .
N11 C18 1.320(14) .
N11 C22 1.376(17) .
N12 C33 1.339(14) .
N12 C29 1.366(16) .
N13 C38 1.314(16) .
N13 C34 1.343(16) .
C4 C5 1.35(2) .
C4 H4 0.9300 .
C5 C6 1.36(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.31(8) .
C7 H7 0.9300 .
C8 C9 1.24(8) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C7' C8' 1.36(9) .
C7' H7' 0.9300 .
C8' C9' 1.34(11) .
C8' H8' 0.9300 .
C9' H9' 0.9300 .
C10 C11 1.34(2) .
C10 H10 0.9300 .
C11 C12 1.38(2) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.371(19) .
C13 H13 0.9300 .
C14 C15 1.40(2) .
C14 H14 0.9300 .
C15 C16 1.39(2) .
C15 C23 1.52(2) .
C16 C17 1.361(17) .
C16 H16 0.9300 .
C17 C18 1.513(16) .
C18 C19 1.370(18) .
C19 C20 1.383(19) .
C19 H19 0.9300 .
C20 C21 1.40(2) .
C20 C26 1.5(2) .
C20 C26' 1.5(2) .
C21 C22 1.37(2) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O1 1.24(2) .
C23 O2 1.26(2) .
C24 C25 1.49(4) .
C24 O2 1.49(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O3 1.223(10) .
C26 O4 1.286(11) .
O4 C27 1.50(15) .
C27 C28 1.50(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C26' O3' 1.224(10) .
C26' O4' 1.284(10) .
O4' C27' 1.50(12) .
C27' C28' 1.50(7) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
C29 C30 1.33(2) .
C29 H29 0.9300 .
C30 C31 1.398(18) .
C30 H30 0.9300 .
C31 C32 1.333(17) .
C31 C39 1.50(2) .
C32 C33 1.345(18) .
C32 H32 0.9300 .
C33 C34 1.523(17) .
C34 C35 1.376(17) .
C35 C36 1.405(19) .
C35 H35 0.9300 .
C36 C37 1.38(2) .
C36 C42 1.50(2) .
C37 C38 1.39(2) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 O6 1.219(17) .
C39 O5 1.293(17) .
C40 O5 1.52(2) .
C40 C41 1.55(3) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 O8 1.220(19) .
C42 O7 1.33(2) .
C43 C44 1.44(3) .
C43 O7 1.488(19) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Cl1 O9 1.43(9) .
Cl1 O12 1.43(14) .
Cl1 O11 1.47(11) .
Cl1 O10 1.52(12) .
Cl1' O12' 1.31(14) .
Cl1' O11' 1.32(19) .
Cl1' O10' 1.36(19) .
Cl1' O9' 1.4(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C3 Fe1 C1 N1 -135(15) . .
C2 Fe1 C1 N1 -51(15) . .
N6 Fe1 C1 N1 129(15) . .
N4 Fe1 C1 N1 42(15) . .
N8 Fe1 C1 N1 -100(29) . .
Fe1 C1 N1 Co1 44(25) . .
N2 Co1 N1 C1 3(12) 3_566 .
N11 Co1 N1 C1 90(12) . .
N12 Co1 N1 C1 -90(12) . .
N13 Co1 N1 C1 -166(12) . .
N10 Co1 N1 C1 111(11) . .
C1 Fe1 C2 N2 65(100) . .
C3 Fe1 C2 N2 149(100) . .
N6 Fe1 C2 N2 43(100) . .
N4 Fe1 C2 N2 -27(100) . .
N8 Fe1 C2 N2 -116(100) . .
Fe1 C2 N2 Co1 95(100) . 3_566
C1 Fe1 C3 N3 139(17) . .
C2 Fe1 C3 N3 50(17) . .
N6 Fe1 C3 N3 -131(17) . .
N4 Fe1 C3 N3 104(16) . .
N8 Fe1 C3 N3 -41(17) . .
C1 Fe1 N4 C4 -44.8(12) . .
C3 Fe1 N4 C4 -10(8) . .
C2 Fe1 N4 C4 43.6(13) . .
N6 Fe1 N4 C4 -135.8(12) . .
N8 Fe1 N4 C4 134.4(12) . .
C1 Fe1 N4 N5 137.1(8) . .
C3 Fe1 N4 N5 172(8) . .
C2 Fe1 N4 N5 -134.5(8) . .
N6 Fe1 N4 N5 46.1(8) . .
N8 Fe1 N4 N5 -43.7(8) . .
C4 N4 N5 C6 2.0(14) . .
Fe1 N4 N5 C6 -179.4(9) . .
C4 N4 N5 B1 -177.7(12) . .
Fe1 N4 N5 B1 0.9(14) . .
N9 B1 N5 C6 -120.2(17) . .
N7 B1 N5 C6 123.3(17) . .
N9 B1 N5 N4 59.4(15) . .
N7 B1 N5 N4 -57.1(15) . .
C1 Fe1 N6 C7' 19(6) . .
C3 Fe1 N6 C7' -65(6) . .
C2 Fe1 N6 C7' 41(47) . .
N4 Fe1 N6 C7' 111(6) . .
N8 Fe1 N6 C7' -160(6) . .
C1 Fe1 N6 N7 -143.6(12) . .
C3 Fe1 N6 N7 132.8(12) . .
C2 Fe1 N6 N7 -122(45) . .
N4 Fe1 N6 N7 -51.1(11) . .
N8 Fe1 N6 N7 37.3(11) . .
C1 Fe1 N6 C7 56(4) . .
C3 Fe1 N6 C7 -28(4) . .
C2 Fe1 N6 C7 78(46) . .
N4 Fe1 N6 C7 148(4) . .
N8 Fe1 N6 C7 -123(4) . .
C7' N6 N7 C9' 1(4) . .
C7 N6 N7 C9' -26(4) . .
Fe1 N6 N7 C9' 170(4) . .
C7' N6 N7 C9 28(4) . .
C7 N6 N7 C9 0(4) . .
Fe1 N6 N7 C9 -164(4) . .
C7' N6 N7 B1 -160(4) . .
C7 N6 N7 B1 172(4) . .
Fe1 N6 N7 B1 8.3(19) . .
N9 B1 N7 N6 -62.4(18) . .
N5 B1 N7 N6 52.7(18) . .
N9 B1 N7 C9' 138(4) . .
N5 B1 N7 C9' -107(4) . .
N9 B1 N7 C9 106(6) . .
N5 B1 N7 C9 -139(6) . .
C1 Fe1 N8 C10 19(24) . .
C3 Fe1 N8 C10 54.3(15) . .
C2 Fe1 N8 C10 -30.3(14) . .
N6 Fe1 N8 C10 149.9(14) . .
N4 Fe1 N8 C10 -122.8(14) . .
C1 Fe1 N8 N9 -177(100) . .
C3 Fe1 N8 N9 -141.6(10) . .
C2 Fe1 N8 N9 133.8(9) . .
N6 Fe1 N8 N9 -46.0(10) . .
N4 Fe1 N8 N9 41.3(9) . .
C10 N8 N9 C12 -5.5(15) . .
Fe1 N8 N9 C12 -173.7(9) . .
C10 N8 N9 B1 174.1(14) . .
Fe1 N8 N9 B1 5.9(16) . .
N7 B1 N9 C12 -128.5(15) . .
N5 B1 N9 C12 116.5(16) . .
N7 B1 N9 N8 52.1(16) . .
N5 B1 N9 N8 -62.9(16) . .
N1 Co1 N10 C13 159(2) . .
N2 Co1 N10 C13 -92.3(10) 3_566 .
N11 Co1 N10 C13 -179.1(11) . .
N12 Co1 N10 C13 1.0(10) . .
N13 Co1 N10 C13 77.1(10) . .
N1 Co1 N10 C17 -25(3) . .
N2 Co1 N10 C17 82.9(8) 3_566 .
N11 Co1 N10 C17 -3.9(7) . .
N12 Co1 N10 C17 176.2(7) . .
N13 Co1 N10 C17 -107.7(8) . .
N1 Co1 N11 C18 -175.3(8) . .
N2 Co1 N11 C18 -81.3(8) 3_566 .
N12 Co1 N11 C18 11(21) . .
N13 Co1 N11 C18 93.4(8) . .
N10 Co1 N11 C18 7.5(8) . .
N1 Co1 N11 C22 -9.1(10) . .
N2 Co1 N11 C22 85.0(10) 3_566 .
N12 Co1 N11 C22 177(100) . .
N13 Co1 N11 C22 -100.3(10) . .
N10 Co1 N11 C22 173.8(10) . .
N1 Co1 N12 C33 -76.0(8) . .
N2 Co1 N12 C33 -170.1(8) 3_566 .
N11 Co1 N12 C33 98(20) . .
N13 Co1 N12 C33 15.1(8) . .
N10 Co1 N12 C33 101.2(8) . .
N1 Co1 N12 C29 90.1(10) . .
N2 Co1 N12 C29 -4.0(10) 3_566 .
N11 Co1 N12 C29 -96(20) . .
N13 Co1 N12 C29 -178.9(10) . .
N10 Co1 N12 C29 -92.8(10) . .
N1 Co1 N13 C38 -100.7(12) . .
N2 Co1 N13 C38 145.7(19) 3_566 .
N11 Co1 N13 C38 -5.6(12) . .
N12 Co1 N13 C38 173.4(12) . .
N10 Co1 N13 C38 71.6(11) . .
N1 Co1 N13 C34 76.6(9) . .
N2 Co1 N13 C34 -37(2) 3_566 .
N11 Co1 N13 C34 171.7(8) . .
N12 Co1 N13 C34 -9.4(8) . .
N10 Co1 N13 C34 -111.1(9) . .
N5 N4 C4 C5 -0.5(16) . .
Fe1 N4 C4 C5 -178.8(10) . .
N4 C4 C5 C6 -1.1(18) . .
N4 N5 C6 C5 -2.8(16) . .
B1 N5 C6 C5 176.9(15) . .
C4 C5 C6 N5 2.4(18) . .
C7' N6 C7 C8 -74(13) . .
N7 N6 C7 C8 0(5) . .
Fe1 N6 C7 C8 162(3) . .
N6 C7 C8 C9 0(7) . .
C7 C8 C9 N7 0(8) . .
N6 N7 C9 C8 0(6) . .
C9' N7 C9 C8 122(18) . .
B1 N7 C9 C8 -170(4) . .
N7 N6 C7' C8' -1(6) . .
C7 N6 C7' C8' 112(16) . .
Fe1 N6 C7' C8' -166(4) . .
N6 C7' C8' C9' 1(8) . .
C7' C8' C9' N7 0(7) . .
N6 N7 C9' C8' -1(6) . .
C9 N7 C9' C8' -67(13) . .
B1 N7 C9' C8' 160(3) . .
N9 N8 C10 C11 4.9(18) . .
Fe1 N8 C10 C11 170.6(11) . .
N8 C10 C11 C12 -2(2) . .
N8 N9 C12 C11 4.1(17) . .
B1 N9 C12 C11 -175.3(16) . .
C10 C11 C12 N9 -1.1(19) . .
C17 N10 C13 C14 2.4(19) . .
Co1 N10 C13 C14 177.4(10) . .
N10 C13 C14 C15 0(2) . .
C13 C14 C15 C16 -2.2(18) . .
C13 C14 C15 C23 176.5(12) . .
C14 C15 C16 C17 1.2(18) . .
C23 C15 C16 C17 -177.5(11) . .
C15 C16 C17 N10 1.6(17) . .
C15 C16 C17 C18 -177.7(11) . .
C13 N10 C17 C16 -3.4(16) . .
Co1 N10 C17 C16 -179.0(9) . .
C13 N10 C17 C18 176.0(10) . .
Co1 N10 C17 C18 0.3(11) . .
C22 N11 C18 C19 -2.2(16) . .
Co1 N11 C18 C19 165.1(10) . .
C22 N11 C18 C17 -176.9(10) . .
Co1 N11 C18 C17 -9.6(12) . .
C16 C17 C18 N11 -174.6(11) . .
N10 C17 C18 N11 6.1(14) . .
C16 C17 C18 C19 10.6(17) . .
N10 C17 C18 C19 -168.8(11) . .
N11 C18 C19 C20 2(2) . .
C17 C18 C19 C20 177.0(12) . .
C18 C19 C20 C21 -3(2) . .
C18 C19 C20 C26 -173(15) . .
C18 C19 C20 C26' -179(10) . .
C19 C20 C21 C22 3(2) . .
C26 C20 C21 C22 175(12) . .
C26' C20 C21 C22 179(11) . .
C20 C21 C22 N11 -3(2) . .
C18 N11 C22 C21 2.3(18) . .
Co1 N11 C22 C21 -163.9(11) . .
C16 C15 C23 O1 -174.0(13) . .
C14 C15 C23 O1 7(2) . .
C16 C15 C23 O2 10.1(19) . .
C14 C15 C23 O2 -168.6(13) . .
C19 C20 C26 O3 -170(14) . .
C21 C20 C26 O3 19(27) . .
C26' C20 C26 O3 -149(96) . .
C19 C20 C26 O4 6(30) . .
C21 C20 C26 O4 -165(16) . .
C26' C20 C26 O4 27(58) . .
O3 C26 O4 C27 -22(37) . .
C20 C26 O4 C27 162(14) . .
C26 O4 C27 C28 -85(21) . .
C19 C20 C26' O3' -11(24) . .
C21 C20 C26' O3' 173(13) . .
C26 C20 C26' O3' -173(94) . .
C19 C20 C26' O4' 162(11) . .
C21 C20 C26' O4' -14(21) . .
C26 C20 C26' O4' 0(63) . .
O3' C26' O4' C27' -8(31) . .
C20 C26' O4' C27' 179(11) . .
C26' O4' C27' C28' 104(14) . .
C33 N12 C29 C30 5(2) . .
Co1 N12 C29 C30 -160.9(12) . .
N12 C29 C30 C31 -2(2) . .
C29 C30 C31 C32 -2(2) . .
C29 C30 C31 C39 179.4(15) . .
C30 C31 C32 C33 2(2) . .
C39 C31 C32 C33 -179.0(14) . .
C29 N12 C33 C32 -4.9(17) . .
Co1 N12 C33 C32 162.6(10) . .
C29 N12 C33 C34 175.3(10) . .
Co1 N12 C33 C34 -17.2(12) . .
C31 C32 C33 N12 1(2) . .
C31 C32 C33 C34 -178.9(13) . .
C38 N13 C34 C35 1.4(19) . .
Co1 N13 C34 C35 -176.1(10) . .
C38 N13 C34 C33 -179.0(11) . .
Co1 N13 C34 C33 3.5(13) . .
N12 C33 C34 N13 8.8(15) . .
C32 C33 C34 N13 -171.0(12) . .
N12 C33 C34 C35 -171.6(11) . .
C32 C33 C34 C35 8.6(19) . .
N13 C34 C35 C36 0.7(19) . .
C33 C34 C35 C36 -178.9(11) . .
C34 C35 C36 C37 -3(2) . .
C34 C35 C36 C42 179.4(12) . .
C35 C36 C37 C38 3(2) . .
C42 C36 C37 C38 -179.2(14) . .
C34 N13 C38 C37 -1(2) . .
Co1 N13 C38 C37 175.9(11) . .
C36 C37 C38 N13 -1(2) . .
C32 C31 C39 O6 179.4(17) . .
C30 C31 C39 O6 -2(3) . .
C32 C31 C39 O5 5(2) . .
C30 C31 C39 O5 -176.3(15) . .
C37 C36 C42 O8 6(2) . .
C35 C36 C42 O8 -176.6(14) . .
C37 C36 C42 O7 179.4(14) . .
C35 C36 C42 O7 -3(2) . .
O1 C23 O2 C24 6(2) . .
C15 C23 O2 C24 -178.4(15) . .
C25 C24 O2 C23 -91(3) . .
O6 C39 O5 C40 7(3) . .
C31 C39 O5 C40 -178.4(14) . .
C41 C40 O5 C39 80(2) . .
O8 C42 O7 C43 1(2) . .
C36 C42 O7 C43 -172.2(14) . .
C44 C43 O7 C42 -91(2) . .
