#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111882.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_7111882
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                 123.172(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.092(4)
_cell_length_b                   17.950(4)
_cell_length_c                   20.171(3)
_cell_measurement_reflns_used    6987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.27
_cell_volume                     4876.9(19)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1390
_diffrn_reflns_av_sigmaI/netI    0.1270
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29876
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_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         1.122
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         8523
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.2522
_refine_ls_R_factor_gt           0.1277
_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          0.3074
_refine_ls_wR_factor_ref         0.3841
_reflns_number_gt                3618
_reflns_number_total             8523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48116f.txt
_cod_data_source_block           1(100K)
_cod_original_cell_volume        4876.9(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7111882
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 0.25590(10) 0.48455(8) 0.62884(8) 0.0498(5) Uani 1 1 d . . .
Fe1 Fe 0.02175(11) 0.45515(8) 0.33800(9) 0.0545(5) Uani 1 1 d . A .
B1 B 0.0339(9) 0.3293(7) 0.2391(8) 0.058(3) Uani 1 1 d . . .
H1 H 0.0378 0.2885 0.2071 0.070 Uiso 1 1 d R . .
N1 N 0.1583(6) 0.4767(4) 0.5136(5) 0.050(2) Uani 1 1 d . A .
N2 N -0.1537(7) 0.4943(5) 0.3486(5) 0.061(3) Uani 1 1 d . . .
N3 N 0.0446(13) 0.6259(6) 0.3351(10) 0.128(5) Uani 1 1 d . A .
N4 N 0.0067(6) 0.3471(4) 0.3492(5) 0.048(2) Uani 1 1 d . . .
N5 N 0.0106(6) 0.2978(5) 0.2987(5) 0.053(2) Uani 1 1 d . . .
N6 N 0.1377(6) 0.4295(4) 0.3325(5) 0.052(2) Uani 1 1 d . . .
N7 N 0.1317(7) 0.3714(5) 0.2867(6) 0.059(2) Uani 1 1 d . . .
N8 N -0.0636(8) 0.4426(6) 0.2232(5) 0.075(3) Uani 1 1 d . . .
N9 N -0.0468(8) 0.3865(6) 0.1858(6) 0.080(3) Uani 1 1 d . A .
N10 N 0.3641(6) 0.5069(5) 0.7434(5) 0.051(2) Uani 1 1 d . . .
N11 N 0.2661(5) 0.5971(4) 0.6232(4) 0.0345(17) Uani 1 1 d . B .
N12 N 0.2418(6) 0.3736(5) 0.6327(5) 0.055(2) Uani 1 1 d . C .
N13 N 0.3630(6) 0.4519(5) 0.6110(5) 0.055(2) Uani 1 1 d . . .
C1 C 0.1050(7) 0.4655(5) 0.4469(6) 0.040(2) Uani 1 1 d . . .
C2 C -0.0880(8) 0.4780(6) 0.3443(6) 0.049(3) Uani 1 1 d . . .
C3 C 0.0340(9) 0.5604(8) 0.3348(7) 0.073(4) Uani 1 1 d . . .
C4 C -0.0093(8) 0.3087(6) 0.3975(7) 0.059(3) Uani 1 1 d . . .
H4 H -0.0191 0.3292 0.4362 0.071 Uiso 1 1 calc R . .
C5 C -0.0092(9) 0.2316(6) 0.3813(8) 0.069(3) Uani 1 1 d . . .
H5 H -0.0149 0.1907 0.4084 0.083 Uiso 1 1 calc R . .
C6 C 0.0007(9) 0.2290(7) 0.3182(8) 0.068(3) Uani 1 1 d . . .
H6 H 0.0006 0.1848 0.2922 0.082 Uiso 1 1 calc R . .
C7 C 0.2313(10) 0.4544(7) 0.3694(8) 0.080(4) Uani 1 1 d . . .
H7 H 0.2575 0.4954 0.4050 0.096 Uiso 1 1 calc R . .
C8 C 0.2837(10) 0.4113(8) 0.3479(10) 0.096(5) Uani 1 1 d . . .
H8 H 0.3509 0.4179 0.3642 0.115 Uiso 1 1 calc R . .
C9 C 0.2218(9) 0.3589(6) 0.2998(8) 0.069(3) Uani 1 1 d . . .
H9 H 0.2385 0.3191 0.2781 0.083 Uiso 1 1 calc R . .
C10 C -0.158(6) 0.459(4) 0.164(4) 0.10(2) Uani 0.45(8) 1 d P A 1
H10 H -0.1943 0.4971 0.1692 0.118 Uiso 0.45(8) 1 calc PR A 1
C11 C -0.199(5) 0.418(4) 0.095(2) 0.10(2) Uani 0.45(8) 1 d P A 1
H11 H -0.2635 0.4229 0.0486 0.125 Uiso 0.45(8) 1 calc PR A 1
C12 C -0.123(7) 0.369(5) 0.111(5) 0.11(2) Uani 0.45(8) 1 d P A 1
H12 H -0.1239 0.3319 0.0768 0.131 Uiso 0.45(8) 1 calc PR A 1
C10' C -0.127(5) 0.492(4) 0.168(4) 0.094(16) Uani 0.55(8) 1 d P A 2
H10' H -0.1513 0.5360 0.1780 0.113 Uiso 0.55(8) 1 calc PR A 2
C11' C -0.152(3) 0.468(3) 0.0949(18) 0.098(18) Uani 0.55(8) 1 d P A 2
H11' H -0.1947 0.4922 0.0453 0.118 Uiso 0.55(8) 1 calc PR A 2
C12' C -0.101(6) 0.405(3) 0.108(4) 0.103(18) Uani 0.55(8) 1 d P A 2
H12' H -0.1040 0.3758 0.0679 0.124 Uiso 0.55(8) 1 calc PR A 2
C13 C 0.4175(9) 0.4561(6) 0.7989(8) 0.065(3) Uani 1 1 d . . .
H13 H 0.4064 0.4047 0.7860 0.078 Uiso 1 1 calc R . .
C14 C 0.4888(10) 0.4779(10) 0.8753(8) 0.091(4) Uani 1 1 d . . .
H14 H 0.5295 0.4414 0.9137 0.109 Uiso 1 1 calc R . .
C15 C 0.5014(9) 0.5515(8) 0.8959(7) 0.069(3) Uani 1 1 d . . .
C16 C 0.4471(8) 0.6051(6) 0.8371(7) 0.060(3) Uani 1 1 d . . .
H16 H 0.4575 0.6569 0.8489 0.071 Uiso 1 1 calc R . .
C17 C 0.3769(7) 0.5798(6) 0.7604(6) 0.054(3) Uani 1 1 d . . .
C23 C 0.5755(10) 0.5770(10) 0.9814(9) 0.080(4) Uani 1 1 d . . .
O1 O 0.6183(6) 0.5299(6) 1.0318(6) 0.095(3) Uani 1 1 d . . .
O2 O 0.5793(7) 0.6496(7) 0.9896(5) 0.096(3) Uani 1 1 d . . .
C24 C 0.6414(12) 0.6758(10) 1.0732(9) 0.114(6) Uani 1 1 d . . .
H24A H 0.6148 0.7236 1.0786 0.137 Uiso 1 1 calc R . .
H24B H 0.6388 0.6388 1.1085 0.137 Uiso 1 1 calc R . .
C25 C 0.7458(11) 0.6862(9) 1.0973(9) 0.101(5) Uani 1 1 d . . .
H25A H 0.7693 0.6407 1.0857 0.151 Uiso 1 1 calc R . .
H25B H 0.7874 0.6967 1.1542 0.151 Uiso 1 1 calc R . .
H25C H 0.7496 0.7280 1.0678 0.151 Uiso 1 1 calc R . .
C18 C 0.3146(7) 0.6306(5) 0.6934(6) 0.050(3) Uani 1 1 d . . .
C19 C 0.3080(7) 0.7052(5) 0.7002(7) 0.059(3) Uani 1 1 d . B .
H19 H 0.3431 0.7273 0.7514 0.071 Uiso 1 1 calc R . .
C20 C 0.2521(8) 0.7494(6) 0.6353(7) 0.065(3) Uani 1 1 d . . .
C21 C 0.2032(8) 0.7123(6) 0.5610(7) 0.062(3) Uani 1 1 d . B .
H21 H 0.1616 0.7399 0.5139 0.075 Uiso 1 1 calc R . .
C22 C 0.2146(8) 0.6389(7) 0.5564(7) 0.067(3) Uani 1 1 d . . .
H22 H 0.1866 0.6160 0.5060 0.080 Uiso 1 1 calc R B .
C26 C 0.249(3) 0.833(3) 0.636(3) 0.064(9) Uani 0.703(18) 1 d P B 1
O3 O 0.196(2) 0.8701(16) 0.5761(19) 0.063(6) Uani 0.703(18) 1 d P B 1
O4 O 0.2946(11) 0.8550(6) 0.7084(8) 0.060(4) Uani 0.703(18) 1 d P B 1
C27 C 0.2872(14) 0.9369(9) 0.7163(11) 0.069(6) Uani 0.703(18) 1 d P B 1
H27A H 0.3007 0.9475 0.7694 0.083 Uiso 0.703(18) 1 calc PR B 1
H27B H 0.2184 0.9530 0.6767 0.083 Uiso 0.703(18) 1 calc PR B 1
C28 C 0.3589(13) 0.9834(10) 0.7049(10) 0.075(6) Uani 0.703(18) 1 d P B 1
H28A H 0.4250 0.9608 0.7347 0.113 Uiso 0.703(18) 1 calc PR B 1
H28B H 0.3625 1.0342 0.7241 0.113 Uiso 0.703(18) 1 calc PR B 1
H28C H 0.3346 0.9850 0.6485 0.113 Uiso 0.703(18) 1 calc PR B 1
C26' C 0.221(8) 0.826(6) 0.647(8) 0.06(2) Uani 0.297(18) 1 d P B 2
O3' O 0.168(5) 0.863(4) 0.586(5) 0.065(14) Uani 0.297(18) 1 d P B 2
O4' O 0.239(3) 0.8478(15) 0.7146(19) 0.065(9) Uani 0.297(18) 1 d P B 2
C27' C 0.225(3) 0.926(2) 0.736(3) 0.071(13) Uani 0.297(18) 1 d P B 2
H27C H 0.2619 0.9300 0.7939 0.085 Uiso 0.297(18) 1 calc PR B 2
H27D H 0.2537 0.9618 0.7165 0.085 Uiso 0.297(18) 1 calc PR B 2
C28' C 0.119(3) 0.9458(18) 0.702(2) 0.065(13) Uani 0.297(18) 1 d P B 2
H28D H 0.0835 0.9475 0.6437 0.098 Uiso 0.297(18) 1 calc PR B 2
H28E H 0.1160 0.9948 0.7215 0.098 Uiso 0.297(18) 1 calc PR B 2
H28F H 0.0886 0.9085 0.7172 0.098 Uiso 0.297(18) 1 calc PR B 2
C29 C 0.1704(9) 0.3387(7) 0.6363(7) 0.066(3) Uani 1 1 d . . .
H29 H 0.1329 0.3662 0.6514 0.079 Uiso 1 1 calc R . .
C30 C 0.1500(9) 0.2639(8) 0.6185(8) 0.075(4) Uani 1 1 d . C .
H30 H 0.0983 0.2410 0.6206 0.090 Uiso 1 1 calc R . .
C31 C 0.2041(10) 0.2230(7) 0.5979(8) 0.069(3) Uani 1 1 d . . .
C32 C 0.2769(9) 0.2578(6) 0.5923(7) 0.067(3) Uani 1 1 d . C .
H32 H 0.3137 0.2315 0.5757 0.080 Uiso 1 1 calc R . .
C33 C 0.2936(8) 0.3329(6) 0.6120(6) 0.054(3) Uani 1 1 d . . .
C39 C 0.171(15) 0.144(8) 0.571(12) 0.12(3) Uani 0.55(4) 1 d PD C 1
O5 O 0.216(5) 0.112(4) 0.545(4) 0.111(17) Uani 0.55(4) 1 d PD C 1
O6 O 0.115(9) 0.112(7) 0.589(6) 0.12(2) Uani 0.55(4) 1 d PD C 1
C40 C 0.071(4) 0.035(2) 0.547(3) 0.136(17) Uani 0.55(4) 1 d P C 1
H40A H 0.0266 0.0411 0.4885 0.163 Uiso 0.55(4) 1 calc PR C 1
H40B H 0.1234 -0.0014 0.5593 0.163 Uiso 0.55(4) 1 calc PR C 1
C41 C 0.011(3) 0.012(2) 0.584(3) 0.16(2) Uani 0.55(4) 1 d P C 1
H41A H 0.0338 0.0421 0.6313 0.233 Uiso 0.55(4) 1 calc PR C 1
H41B H 0.0219 -0.0406 0.5975 0.233 Uiso 0.55(4) 1 calc PR C 1
H41C H -0.0598 0.0214 0.5452 0.233 Uiso 0.55(4) 1 calc PR C 1
C39' C 0.194(11) 0.140(11) 0.582(12) 0.12(6) Uani 0.45(4) 1 d PD C 2
O5' O 0.258(5) 0.111(4) 0.575(5) 0.11(2) Uani 0.45(4) 1 d PD C 2
O6' O 0.106(12) 0.119(9) 0.560(8) 0.13(3) Uani 0.45(4) 1 d PD C 2
C40' C 0.105(5) 0.047(3) 0.515(4) 0.15(2) Uani 0.45(4) 1 d P C 2
H40C H 0.1730 0.0367 0.5292 0.178 Uiso 0.45(4) 1 calc PR C 2
H40D H 0.0842 0.0040 0.5340 0.178 Uiso 0.45(4) 1 calc PR C 2
C41' C 0.035(4) 0.050(2) 0.423(4) 0.18(3) Uani 0.45(4) 1 d P C 2
H41D H 0.0657 0.0806 0.4020 0.264 Uiso 0.45(4) 1 calc PR C 2
H41E H -0.0287 0.0728 0.4085 0.264 Uiso 0.45(4) 1 calc PR C 2
H41F H 0.0230 -0.0001 0.4013 0.264 Uiso 0.45(4) 1 calc PR C 2
C34 C 0.3673(7) 0.3760(6) 0.6038(6) 0.054(3) Uani 1 1 d . C .
C35 C 0.4357(9) 0.3441(7) 0.5915(6) 0.064(3) Uani 1 1 d . . .
H35 H 0.4413 0.2916 0.5899 0.077 Uiso 1 1 calc R C .
C36 C 0.4964(10) 0.3919(9) 0.5814(7) 0.078(4) Uani 1 1 d . C .
C37 C 0.4877(9) 0.4665(8) 0.5840(7) 0.074(4) Uani 1 1 d . . .
H37 H 0.5275 0.4994 0.5757 0.089 Uiso 1 1 calc R C .
C38 C 0.4185(9) 0.4938(8) 0.5992(7) 0.072(4) Uani 1 1 d . C .
H38 H 0.4119 0.5463 0.6008 0.086 Uiso 1 1 calc R . .
C42 C 0.5717(10) 0.3623(11) 0.5663(8) 0.087(4) Uani 1 1 d . . .
O7 O 0.6157(7) 0.4014(6) 0.5465(6) 0.102(3) Uani 1 1 d . C .
O8 O 0.5871(7) 0.2898(7) 0.5784(6) 0.095(3) Uani 1 1 d . C .
C43 C 0.6635(17) 0.2553(15) 0.5654(15) 0.170(10) Uani 1 1 d . . .
H43A H 0.6484 0.2023 0.5497 0.205 Uiso 1 1 calc R C .
H43B H 0.6676 0.2829 0.5248 0.205 Uiso 1 1 calc R . .
C44 C 0.7535(17) 0.2631(19) 0.6429(19) 0.239(16) Uani 1 1 d . C .
H44A H 0.7401 0.2930 0.6766 0.358 Uiso 1 1 calc R . .
H44B H 0.8042 0.2879 0.6380 0.358 Uiso 1 1 calc R . .
H44C H 0.7774 0.2138 0.6665 0.358 Uiso 1 1 calc R . .
Cl1 Cl 0.528(4) 0.762(4) 0.193(3) 0.075(5) Uani 0.73(7) 1 d P D 1
O9 O 0.5239(17) 0.771(2) 0.2621(16) 0.114(11) Uani 0.73(7) 1 d P D 1
O10 O 0.497(3) 0.8260(19) 0.144(2) 0.125(10) Uani 0.73(7) 1 d P D 1
O11 O 0.625(4) 0.7376(16) 0.214(3) 0.066(7) Uani 0.73(7) 1 d P D 1
O12 O 0.4598(13) 0.7061(9) 0.147(2) 0.105(12) Uani 0.73(7) 1 d P D 1
Cl1' Cl 0.521(11) 0.776(10) 0.192(10) 0.09(3) Uani 0.27(7) 1 d P D 2
O9' O 0.541(5) 0.822(5) 0.256(4) 0.11(2) Uani 0.27(7) 1 d P D 2
O10' O 0.449(7) 0.814(5) 0.123(6) 0.12(3) Uani 0.27(7) 1 d P D 2
O11' O 0.622(9) 0.765(6) 0.219(8) 0.07(2) Uani 0.27(7) 1 d P D 2
O12' O 0.490(4) 0.713(3) 0.216(6) 0.10(3) Uani 0.27(7) 1 d P D 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
N2 Co1 N1 93.3(3) 3_566 .
N2 Co1 N12 93.2(4) 3_566 .
N1 Co1 N12 86.6(3) . .
N2 Co1 N13 173.8(4) 3_566 .
N1 Co1 N13 88.7(3) . .
N12 Co1 N13 81.1(4) . .
N2 Co1 N10 90.2(3) 3_566 .
N1 Co1 N10 171.1(4) . .
N12 Co1 N10 101.3(3) . .
N13 Co1 N10 88.7(3) . .
N2 Co1 N11 85.7(3) 3_566 .
N1 Co1 N11 92.4(3) . .
N12 Co1 N11 178.4(3) . .
N13 Co1 N11 100.1(3) . .
N10 Co1 N11 79.8(3) . .
C1 Fe1 C2 89.7(4) . .
C1 Fe1 C3 85.4(5) . .
C2 Fe1 C3 84.5(5) . .
C1 Fe1 N8 178.6(4) . .
C2 Fe1 N8 91.6(4) . .
C3 Fe1 N8 95.3(5) . .
C1 Fe1 N6 89.9(4) . .
C2 Fe1 N6 179.0(4) . .
C3 Fe1 N6 96.3(4) . .
N8 Fe1 N6 88.8(4) . .
C1 Fe1 N4 91.0(4) . .
C2 Fe1 N4 91.6(4) . .
C3 Fe1 N4 174.7(5) . .
N8 Fe1 N4 88.4(4) . .
N6 Fe1 N4 87.5(3) . .
N7 B1 N9 107.2(10) . .
N7 B1 N5 107.3(9) . .
N9 B1 N5 108.3(9) . .
N7 B1 H1 111.3 . .
N9 B1 H1 111.4 . .
N5 B1 H1 111.1 . .
C1 N1 Co1 173.5(8) . .
C2 N2 Co1 171.8(9) . 3_566
C4 N4 N5 108.4(8) . .
C4 N4 Fe1 132.5(7) . .
N5 N4 Fe1 119.1(7) . .
C6 N5 N4 108.5(9) . .
C6 N5 B1 133.3(9) . .
N4 N5 B1 118.0(8) . .
C7 N6 N7 105.9(9) . .
C7 N6 Fe1 134.2(8) . .
N7 N6 Fe1 119.7(6) . .
C9 N7 N6 109.0(9) . .
C9 N7 B1 132.4(9) . .
N6 N7 B1 118.3(8) . .
C10' N8 C10 32(3) . .
C10' N8 N9 108(3) . .
C10 N8 N9 98(3) . .
C10' N8 Fe1 129(3) . .
C10 N8 Fe1 138(4) . .
N9 N8 Fe1 120.9(7) . .
C12' N9 C12 32(3) . .
C12' N9 N8 105(3) . .
C12 N9 N8 117(4) . .
C12' N9 B1 137(3) . .
C12 N9 B1 122(4) . .
N8 N9 B1 116.9(9) . .
C13 N10 C17 121.0(10) . .
C13 N10 Co1 125.4(8) . .
C17 N10 Co1 113.6(7) . .
C18 N11 C22 119.4(8) . .
C18 N11 Co1 114.0(6) . .
C22 N11 Co1 125.5(7) . .
C33 N12 C29 117.4(10) . .
C33 N12 Co1 115.2(7) . .
C29 N12 Co1 125.6(8) . .
C38 N13 C34 118.7(10) . .
C38 N13 Co1 127.3(9) . .
C34 N13 Co1 113.7(7) . .
N1 C1 Fe1 175.3(9) . .
N2 C2 Fe1 177.7(10) . .
N3 C3 Fe1 177.8(14) . .
N4 C4 C5 108.0(10) . .
N4 C4 H4 126.0 . .
C5 C4 H4 126.0 . .
C6 C5 C4 105.3(10) . .
C6 C5 H5 127.4 . .
C4 C5 H5 127.4 . .
N5 C6 C5 109.7(10) . .
N5 C6 H6 125.2 . .
C5 C6 H6 125.2 . .
N6 C7 C8 109.5(12) . .
N6 C7 H7 125.3 . .
C8 C7 H7 125.3 . .
C9 C8 C7 106.5(11) . .
C9 C8 H8 126.7 . .
C7 C8 H8 126.7 . .
C8 C9 N7 108.9(11) . .
C8 C9 H9 125.6 . .
N7 C9 H9 125.6 . .
N8 C10 C11 118(6) . .
N8 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C10 C11 C12 103(5) . .
C10 C11 H11 128.4 . .
C12 C11 H11 128.4 . .
N9 C12 C11 104(6) . .
N9 C12 H12 127.9 . .
C11 C12 H12 127.9 . .
N8 C10' C11' 109(4) . .
N8 C10' H10' 125.5 . .
C11' C10' H10' 125.5 . .
C12' C11' C10' 105(4) . .
C12' C11' H11' 127.5 . .
C10' C11' H11' 127.5 . .
C11' C12' N9 112(5) . .
C11' C12' H12' 123.8 . .
N9 C12' H12' 123.8 . .
N10 C13 C14 120.3(12) . .
N10 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C15 C14 C13 120.5(13) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.2(12) . .
C14 C15 C23 121.7(12) . .
C16 C15 C23 119.1(13) . .
C15 C16 C17 117.6(11) . .
C15 C16 H16 121.2 . .
C17 C16 H16 121.2 . .
N10 C17 C16 121.2(9) . .
N10 C17 C18 115.9(9) . .
C16 C17 C18 122.9(10) . .
O1 C23 O2 128.6(15) . .
O1 C23 C15 118.1(15) . .
O2 C23 C15 113.2(13) . .
C23 O2 C24 114.5(12) . .
C25 C24 O2 110.3(13) . .
C25 C24 H24A 109.6 . .
O2 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
O2 C24 H24B 109.6 . .
H24A C24 H24B 108.1 . .
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 . .
N11 C18 C19 121.4(9) . .
N11 C18 C17 113.8(8) . .
C19 C18 C17 124.7(9) . .
C18 C19 C20 121.5(10) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C19 C20 C21 115.7(10) . .
C19 C20 C26 126(2) . .
C21 C20 C26 118(2) . .
C19 C20 C26' 118(5) . .
C21 C20 C26' 123(5) . .
C26 C20 C26' 23(3) . .
C22 C21 C20 121.1(11) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 N11 120.4(10) . .
C21 C22 H22 119.8 . .
N11 C22 H22 119.8 . .
O3 C26 O4 127(4) . .
O3 C26 C20 123(4) . .
O4 C26 C20 108(4) . .
C26 O4 C27 113(3) . .
O4 C27 C28 114.2(15) . .
O4 C27 H27A 108.7 . .
C28 C27 H27A 108.7 . .
O4 C27 H27B 108.7 . .
C28 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
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' 122(10) . .
O3' C26' C20 116(10) . .
O4' C26' C20 122(10) . .
C26' O4' C27' 126(6) . .
C28' C27' O4' 114(3) . .
C28' C27' H27C 108.7 . .
O4' C27' H27C 108.7 . .
C28' C27' H27D 108.7 . .
O4' C27' H27D 108.7 . .
H27C C27' H27D 107.6 . .
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 . .
N12 C29 C30 121.8(11) . .
N12 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C31 C30 C29 120.1(11) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 119.3(11) . .
C30 C31 C39 117(4) . .
C32 C31 C39 123(3) . .
C30 C31 C39' 126(4) . .
C32 C31 C39' 115(4) . .
C39 C31 C39' 12(10) . .
C31 C32 C33 117.0(11) . .
C31 C32 H32 121.5 . .
C33 C32 H32 121.5 . .
N12 C33 C32 124.3(10) . .
N12 C33 C34 114.8(9) . .
C32 C33 C34 120.7(10) . .
O5 C39 O6 124(10) . .
O5 C39 C31 115(9) . .
O6 C39 C31 119(10) . .
C39 O6 C40 115(10) . .
C41 C40 O6 100(5) . .
C41 C40 H40A 111.7 . .
O6 C40 H40A 111.7 . .
C41 C40 H40B 111.7 . .
O6 C40 H40B 111.7 . .
H40A C40 H40B 109.5 . .
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 . .
O5' C39' O6' 131(10) . .
O5' C39' C31 117(10) . .
O6' C39' C31 110(10) . .
C39' O6' C40' 97(10) . .
C41' C40' O6' 115(6) . .
C41' C40' H40C 108.5 . .
O6' C40' H40C 108.5 . .
C41' C40' H40D 108.5 . .
O6' C40' H40D 108.5 . .
H40C C40' H40D 107.5 . .
C40' C41' H41D 109.5 . .
C40' C41' H41E 109.5 . .
H41D C41' H41E 109.5 . .
C40' C41' H41F 109.5 . .
H41D C41' H41F 109.5 . .
H41E C41' H41F 109.5 . .
N13 C34 C35 121.5(10) . .
N13 C34 C33 114.3(9) . .
C35 C34 C33 124.3(10) . .
C34 C35 C36 117.5(12) . .
C34 C35 H35 121.2 . .
C36 C35 H35 121.2 . .
C37 C36 C35 120.6(13) . .
C37 C36 C42 118.1(15) . .
C35 C36 C42 121.3(15) . .
C36 C37 C38 117.9(12) . .
C36 C37 H37 121.0 . .
C38 C37 H37 121.0 . .
N13 C38 C37 123.6(13) . .
N13 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
O7 C42 O8 123.3(14) . .
O7 C42 C36 123.0(18) . .
O8 C42 C36 113.7(14) . .
C42 O8 C43 117.1(15) . .
C44 C43 O8 101.6(19) . .
C44 C43 H43A 111.4 . .
O8 C43 H43A 111.4 . .
C44 C43 H43B 111.4 . .
O8 C43 H43B 111.4 . .
H43A C43 H43B 109.3 . .
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 . .
O12 Cl1 O10 105(4) . .
O12 Cl1 O9 107(2) . .
O10 Cl1 O9 114(5) . .
O12 Cl1 O11 107(4) . .
O10 Cl1 O11 111(3) . .
O9 Cl1 O11 112(4) . .
O10' Cl1' O11' 127(10) . .
O10' Cl1' O9' 106(10) . .
O11' Cl1' O9' 95(10) . .
O10' Cl1' O12' 118(10) . .
O11' Cl1' O12' 107(10) . .
O9' Cl1' O12' 95(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.968(10) 3_566
Co1 N1 1.973(9) .
Co1 N12 2.012(10) .
Co1 N13 2.031(9) .
Co1 N10 2.032(8) .
Co1 N11 2.035(7) .
Fe1 C1 1.854(11) .
Fe1 C2 1.885(11) .
Fe1 C3 1.905(14) .
Fe1 N8 1.955(9) .
Fe1 N6 1.983(8) .
Fe1 N4 1.983(8) .
B1 N7 1.521(15) .
B1 N9 1.539(16) .
B1 N5 1.550(16) .
B1 H1 1.0001 .
N1 C1 1.150(12) .
N2 C2 1.144(13) .
N2 Co1 1.968(10) 3_566
N3 C3 1.187(16) .
N4 C4 1.328(13) .
N4 N5 1.375(11) .
N5 C6 1.332(14) .
N6 C7 1.339(15) .
N6 N7 1.362(12) .
N7 C9 1.343(14) .
N8 C10' 1.35(6) .
N8 C10 1.35(8) .
N8 N9 1.370(13) .
N9 C12' 1.35(7) .
N9 C12 1.36(8) .
N10 C13 1.330(13) .
N10 C17 1.340(13) .
N11 C18 1.330(11) .
N11 C22 1.358(13) .
N12 C33 1.335(13) .
N12 C29 1.344(14) .
N13 C38 1.286(13) .
N13 C34 1.375(13) .
C4 C5 1.423(15) .
C4 H4 0.9500 .
C5 C6 1.367(16) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.379(18) .
C7 H7 0.9500 .
C8 C9 1.327(17) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.36(8) .
C10 H10 0.9500 .
C11 C12 1.40(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C10' C11' 1.37(7) .
C10' H10' 0.9500 .
C11' C12' 1.34(7) .
C11' H11' 0.9500 .
C12' H12' 0.9500 .
C13 C14 1.381(17) .
C13 H13 0.9500 .
C14 C15 1.366(18) .
C14 H14 0.9500 .
C15 C16 1.401(16) .
C15 C23 1.534(18) .
C16 C17 1.402(15) .
C16 H16 0.9500 .
C17 C18 1.477(14) .
C23 O1 1.208(16) .
C23 O2 1.310(17) .
O2 C24 1.490(16) .
C24 C25 1.48(2) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C18 C19 1.356(13) .
C19 C20 1.365(14) .
C19 H19 0.9500 .
C20 C21 1.420(15) .
C20 C26 1.50(5) .
C20 C26' 1.53(12) .
C21 C22 1.340(15) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C26 O3 1.22(6) .
C26 O4 1.29(6) .
O4 C27 1.491(19) .
C27 C28 1.54(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C26' O3' 1.23(14) .
C26' O4' 1.29(12) .
O4' C27' 1.51(5) .
C27' C28' 1.49(5) .
C27' H27C 0.9900 .
C27' H27D 0.9900 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29 C30 1.381(17) .
C29 H29 0.9500 .
C30 C31 1.365(17) .
C30 H30 0.9500 .
C31 C32 1.386(16) .
C31 C39 1.50(17) .
C31 C39' 1.5(2) .
C32 C33 1.390(15) .
C32 H32 0.9500 .
C33 C34 1.500(15) .
C39 O5 1.237(10) .
C39 O6 1.289(11) .
O6 C40 1.57(14) .
C40 C41 1.55(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C39' O5' 1.232(10) .
C39' O6' 1.287(11) .
O6' C40' 1.57(18) .
C40' C41' 1.55(7) .
C40' H40C 0.9900 .
C40' H40D 0.9900 .
C41' H41D 0.9800 .
C41' H41E 0.9800 .
C41' H41F 0.9800 .
C34 C35 1.378(15) .
C35 C36 1.396(18) .
C35 H35 0.9500 .
C36 C37 1.351(18) .
C36 C42 1.499(19) .
C37 C38 1.397(18) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C42 O7 1.211(17) .
C42 O8 1.322(18) .
O8 C43 1.522(19) .
C43 C44 1.44(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
Cl1 O12 1.41(6) .
Cl1 O10 1.42(6) .
Cl1 O9 1.43(6) .
Cl1 O11 1.44(7) .
Cl1' O10' 1.41(17) .
Cl1' O11' 1.41(19) .
Cl1' O9' 1.4(2) .
Cl1' O12' 1.43(14) .
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
N2 Co1 N1 C1 -124(7) 3_566
N12 Co1 N1 C1 -31(7) .
N13 Co1 N1 C1 50(7) .
N10 Co1 N1 C1 123(7) .
N11 Co1 N1 C1 150(7) .
C1 Fe1 N4 C4 44.6(10) .
C2 Fe1 N4 C4 -45.1(10) .
C3 Fe1 N4 C4 -2(5) .
N8 Fe1 N4 C4 -136.6(10) .
N6 Fe1 N4 C4 134.5(10) .
C1 Fe1 N4 N5 -136.8(7) .
C2 Fe1 N4 N5 133.4(7) .
C3 Fe1 N4 N5 176(5) .
N8 Fe1 N4 N5 41.9(7) .
N6 Fe1 N4 N5 -47.0(7) .
C4 N4 N5 C6 -2.4(11) .
Fe1 N4 N5 C6 178.8(7) .
C4 N4 N5 B1 -177.0(9) .
Fe1 N4 N5 B1 4.1(11) .
N7 B1 N5 C6 -117.4(12) .
N9 B1 N5 C6 127.2(12) .
N7 B1 N5 N4 55.7(11) .
N9 B1 N5 N4 -59.8(12) .
C1 Fe1 N6 C7 -39.3(12) .
C2 Fe1 N6 C7 -102(24) .
C3 Fe1 N6 C7 46.1(12) .
N8 Fe1 N6 C7 141.3(12) .
N4 Fe1 N6 C7 -130.3(12) .
C1 Fe1 N6 N7 135.5(8) .
C2 Fe1 N6 N7 73(24) .
C3 Fe1 N6 N7 -139.1(8) .
N8 Fe1 N6 N7 -43.9(8) .
N4 Fe1 N6 N7 44.5(8) .
C7 N6 N7 C9 3.7(13) .
Fe1 N6 N7 C9 -172.5(7) .
C7 N6 N7 B1 177.9(10) .
Fe1 N6 N7 B1 1.8(13) .
N9 B1 N7 C9 -130.4(12) .
N5 B1 N7 C9 113.5(13) .
N9 B1 N7 N6 57.0(13) .
N5 B1 N7 N6 -59.2(12) .
C1 Fe1 N8 C10' -146(19) .
C2 Fe1 N8 C10' 57(4) .
C3 Fe1 N8 C10' -27(4) .
N6 Fe1 N8 C10' -123(4) .
N4 Fe1 N8 C10' 149(4) .
C1 Fe1 N8 C10 171(100) .
C2 Fe1 N8 C10 15(6) .
C3 Fe1 N8 C10 -70(6) .
N6 Fe1 N8 C10 -166(6) .
N4 Fe1 N8 C10 106(6) .
C1 Fe1 N8 N9 16(20) .
C2 Fe1 N8 N9 -140.0(10) .
C3 Fe1 N8 N9 135.4(10) .
N6 Fe1 N8 N9 39.1(10) .
N4 Fe1 N8 N9 -48.4(10) .
C10' N8 N9 C12' 0(4) .
C10 N8 N9 C12' 31(4) .
Fe1 N8 N9 C12' -165(4) .
C10' N8 N9 C12 -31(4) .
C10 N8 N9 C12 0(5) .
Fe1 N8 N9 C12 163(5) .
C10' N8 N9 B1 173(3) .
C10 N8 N9 B1 -156(4) .
Fe1 N8 N9 B1 6.8(15) .
N7 B1 N9 C12' 107(5) .
N5 B1 N9 C12' -138(5) .
N7 B1 N9 C12 143(5) .
N5 B1 N9 C12 -102(5) .
N7 B1 N9 N8 -62.1(14) .
N5 B1 N9 N8 53.4(14) .
N2 Co1 N10 C13 102.2(9) 3_566
N1 Co1 N10 C13 -144.2(19) .
N12 Co1 N10 C13 8.9(9) .
N13 Co1 N10 C13 -71.8(9) .
N11 Co1 N10 C13 -172.3(9) .
N2 Co1 N10 C17 -76.3(7) 3_566
N1 Co1 N10 C17 37(2) .
N12 Co1 N10 C17 -169.6(7) .
N13 Co1 N10 C17 109.8(7) .
N11 Co1 N10 C17 9.3(7) .
N2 Co1 N11 C18 75.7(7) 3_566
N1 Co1 N11 C18 168.9(7) .
N12 Co1 N11 C18 119(11) .
N13 Co1 N11 C18 -102.0(7) .
N10 Co1 N11 C18 -15.3(6) .
N2 Co1 N11 C22 -92.4(8) 3_566
N1 Co1 N11 C22 0.8(8) .
N12 Co1 N11 C22 -49(12) .
N13 Co1 N11 C22 89.9(8) .
N10 Co1 N11 C22 176.6(8) .
N2 Co1 N12 C33 173.5(7) 3_566
N1 Co1 N12 C33 80.4(7) .
N13 Co1 N12 C33 -8.8(7) .
N10 Co1 N12 C33 -95.6(7) .
N11 Co1 N12 C33 131(11) .
N2 Co1 N12 C29 9.5(9) 3_566
N1 Co1 N12 C29 -83.7(8) .
N13 Co1 N12 C29 -172.9(9) .
N10 Co1 N12 C29 100.3(8) .
N11 Co1 N12 C29 -33(12) .
N2 Co1 N13 C38 -159(3) 3_566
N1 Co1 N13 C38 91.7(9) .
N12 Co1 N13 C38 178.5(10) .
N10 Co1 N13 C38 -79.9(9) .
N11 Co1 N13 C38 -0.5(10) .
N2 Co1 N13 C34 27(4) 3_566
N1 Co1 N13 C34 -81.8(7) .
N12 Co1 N13 C34 5.1(7) .
N10 Co1 N13 C34 106.7(7) .
N11 Co1 N13 C34 -173.9(7) .
Co1 N1 C1 Fe1 -133(8) .
C2 Fe1 C1 N1 -100(10) .
C3 Fe1 C1 N1 -16(10) .
N8 Fe1 C1 N1 103(21) .
N6 Fe1 C1 N1 81(10) .
N4 Fe1 C1 N1 168(10) .
Co1 N2 C2 Fe1 -104(24) 3_566
C1 Fe1 C2 N2 72(23) .
C3 Fe1 C2 N2 -13(23) .
N8 Fe1 C2 N2 -108(23) .
N6 Fe1 C2 N2 135(27) .
N4 Fe1 C2 N2 163(23) .
C1 Fe1 C3 N3 27(33) .
C2 Fe1 C3 N3 117(33) .
N8 Fe1 C3 N3 -152(33) .
N6 Fe1 C3 N3 -62(33) .
N4 Fe1 C3 N3 75(35) .
N5 N4 C4 C5 3.9(12) .
Fe1 N4 C4 C5 -177.4(7) .
N4 C4 C5 C6 -4.0(13) .
N4 N5 C6 C5 -0.3(13) .
B1 N5 C6 C5 173.2(11) .
C4 C5 C6 N5 2.6(13) .
N7 N6 C7 C8 -1.0(15) .
Fe1 N6 C7 C8 174.3(9) .
N6 C7 C8 C9 -2.0(17) .
C7 C8 C9 N7 4.3(17) .
N6 N7 C9 C8 -5.0(14) .
B1 N7 C9 C8 -178.2(13) .
C10' N8 C10 C11 113(14) .
N9 N8 C10 C11 0(6) .
Fe1 N8 C10 C11 -158(4) .
N8 C10 C11 C12 0(8) .
C12' N9 C12 C11 -74(11) .
N8 N9 C12 C11 0(6) .
B1 N9 C12 C11 155(3) .
C10 C11 C12 N9 0(7) .
C10 N8 C10' C11' -74(10) .
N9 N8 C10' C11' 0(5) .
Fe1 N8 C10' C11' 164(3) .
N8 C10' C11' C12' 0(6) .
C10' C11' C12' N9 0(7) .
C12 N9 C12' C11' 117(16) .
N8 N9 C12' C11' 0(6) .
B1 N9 C12' C11' -170(3) .
C17 N10 C13 C14 -1.2(17) .
Co1 N10 C13 C14 -179.6(9) .
N10 C13 C14 C15 4(2) .
C13 C14 C15 C16 -6(2) .
C13 C14 C15 C23 176.1(12) .
C14 C15 C16 C17 4.4(17) .
C23 C15 C16 C17 -177.2(10) .
C13 N10 C17 C16 0.2(15) .
Co1 N10 C17 C16 178.7(8) .
C13 N10 C17 C18 178.9(9) .
Co1 N10 C17 C18 -2.6(11) .
C15 C16 C17 N10 -1.7(15) .
C15 C16 C17 C18 179.6(10) .
C14 C15 C23 O1 -4.9(19) .
C16 C15 C23 O1 176.7(11) .
C14 C15 C23 O2 178.3(12) .
C16 C15 C23 O2 0.0(16) .
O1 C23 O2 C24 -3(2) .
C15 C23 O2 C24 173.1(11) .
C23 O2 C24 C25 89.3(16) .
C22 N11 C18 C19 4.9(14) .
Co1 N11 C18 C19 -163.9(8) .
C22 N11 C18 C17 -173.1(9) .
Co1 N11 C18 C17 18.0(10) .
N10 C17 C18 N11 -10.3(13) .
C16 C17 C18 N11 168.4(9) .
N10 C17 C18 C19 171.7(10) .
C16 C17 C18 C19 -9.6(16) .
N11 C18 C19 C20 -0.7(16) .
C17 C18 C19 C20 177.1(10) .
C18 C19 C20 C21 -0.8(16) .
C18 C19 C20 C26 -172.9(18) .
C18 C19 C20 C26' 161(4) .
C19 C20 C21 C22 -1.9(17) .
C26 C20 C21 C22 170.8(18) .
C26' C20 C21 C22 -162(4) .
C20 C21 C22 N11 6.2(17) .
C18 N11 C22 C21 -7.7(15) .
Co1 N11 C22 C21 159.9(8) .
C19 C20 C26 O3 -178(2) .
C21 C20 C26 O3 10(4) .
C26' C20 C26 O3 -99(17) .
C19 C20 C26 O4 -10(3) .
C21 C20 C26 O4 178.0(17) .
C26' C20 C26 O4 69(17) .
O3 C26 O4 C27 -6(5) .
C20 C26 O4 C27 -174.0(16) .
C26 O4 C27 C28 -79(2) .
C19 C20 C26' O3' -178(5) .
C21 C20 C26' O3' -18(8) .
C26 C20 C26' O3' 68(15) .
C19 C20 C26' O4' -5(8) .
C21 C20 C26' O4' 155(6) .
C26 C20 C26' O4' -120(22) .
O3' C26' O4' C27' -17(12) .
C20 C26' O4' C27' 171(4) .
C26' O4' C27' C28' 74(7) .
C33 N12 C29 C30 -0.7(16) .
Co1 N12 C29 C30 163.0(9) .
N12 C29 C30 C31 1.2(18) .
C29 C30 C31 C32 -2(2) .
C29 C30 C31 C39 -174(9) .
C29 C30 C31 C39' 176(10) .
C30 C31 C32 C33 3.1(18) .
C39 C31 C32 C33 174(9) .
C39' C31 C32 C33 -176(9) .
C29 N12 C33 C32 1.6(16) .
Co1 N12 C33 C32 -163.9(9) .
C29 N12 C33 C34 176.1(9) .
Co1 N12 C33 C34 10.6(11) .
C31 C32 C33 N12 -2.7(17) .
C31 C32 C33 C34 -176.9(10) .
C30 C31 C39 O5 173(11) .
C32 C31 C39 O5 1(20) .
C39' C31 C39 O5 -50(38) .
C30 C31 C39 O6 -19(16) .
C32 C31 C39 O6 169(7) .
C39' C31 C39 O6 119(59) .
O5 C39 O6 C40 -23(18) .
C31 C39 O6 C40 170(14) .
C39 O6 C40 C41 178(8) .
C30 C31 C39' O5' -170(9) .
C32 C31 C39' O5' 9(18) .
C39 C31 C39' O5' 143(62) .
C30 C31 C39' O6' 25(15) .
C32 C31 C39' O6' -156(7) .
C39 C31 C39' O6' -22(41) .
O5' C39' O6' C40' -5(17) .
C31 C39' O6' C40' 157(13) .
C39' O6' C40' C41' -109(9) .
C38 N13 C34 C35 6.0(15) .
Co1 N13 C34 C35 180.0(8) .
C38 N13 C34 C33 -175.0(10) .
Co1 N13 C34 C33 -1.0(11) .
N12 C33 C34 N13 -6.3(13) .
C32 C33 C34 N13 168.4(10) .
N12 C33 C34 C35 172.6(10) .
C32 C33 C34 C35 -12.6(16) .
N13 C34 C35 C36 -4.0(16) .
C33 C34 C35 C36 177.1(10) .
C34 C35 C36 C37 0.1(17) .
C34 C35 C36 C42 -179.0(10) .
C35 C36 C37 C38 1.8(18) .
C42 C36 C37 C38 -179.1(11) .
C34 N13 C38 C37 -4.0(17) .
Co1 N13 C38 C37 -177.1(9) .
C36 C37 C38 N13 0.2(18) .
C37 C36 C42 O7 -9.7(19) .
C35 C36 C42 O7 169.4(11) .
C37 C36 C42 O8 168.9(11) .
C35 C36 C42 O8 -12.0(17) .
O7 C42 O8 C43 -1(2) .
C36 C42 O8 C43 -179.2(14) .
C42 O8 C43 C44 89(2) .
