#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:31:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178815 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/69/4106915.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_4106915
loop_
_publ_author_name
'Shinsuke Ishihara'
'Jonathan P. Hill'
'Atsuomi Shundo'
'Gary J. Richards'
'Jan Labuta'
'Kei Ohkubo'
'Shunichi Fukuzumi'
'Akira Sato'
'Mark R. J. Elsegood'
'Simon J. Teat'
'Katsuhiko Ariga'
_publ_contact_author
; 
'Jonathan P. Hill'
;
_publ_contact_author_email       jonathan.hill@nims.go.jp
_publ_contact_author_phone       '+81 29 860 4399'
_publ_section_title
;
 Reversible Photoredox Switching of Porphyrin-Bridged
 Bis-2,6-di-tert-butylphenols
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16119
_journal_page_last               16126
_journal_paper_doi               10.1021/ja2056165
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C76 H75 N4 O8'
_chemical_formula_weight         1171.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.834(4)
_cell_angle_beta                 91.375(4)
_cell_angle_gamma                113.717(4)
_cell_formula_units_Z            2
_cell_length_a                   14.677(4)
_cell_length_b                   14.833(4)
_cell_length_c                   17.768(5)
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.942
_cell_measurement_theta_min      2.188
_cell_volume                     3218.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25939
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.8014
_exptl_absorpt_correction_T_min  0.3287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            darkgreen
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1062P)²+2.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                10383
_reflns_number_total             12382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2056165_si_003.cif
_cod_data_source_block           qpme32
_cod_original_cell_volume        3218.2(15)
_cod_database_code               4106915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.42176(11) 0.06764(13) 0.28853(10) 0.0403(4) Uani 1 1 d .
O2 O 0.47712(11) 0.27594(12) 0.38071(10) 0.0365(3) Uani 1 1 d .
O3 O 0.52687(13) -0.03348(12) 0.31520(11) 0.0443(4) Uani 1 1 d .
N4 N 1.13111(12) 0.54965(13) 0.70038(10) 0.0274(4) Uani 1 1 d .
H4 H 1.0749 0.5003 0.7012 0.033 Uiso 1 1 calc R
N5 N 0.91616(12) 0.47256(13) 0.63132(10) 0.0282(4) Uani 1 1 d .
N6 N 1.06364(12) 0.37707(14) 0.74063(10) 0.0275(4) Uani 1 1 d .
O7 O 1.42981(13) 0.26612(14) 0.57196(10) 0.0447(4) Uani 1 1 d .
N8 N 0.85295(13) 0.29956(14) 0.67005(10) 0.0295(4) Uani 1 1 d .
H8 H 0.9084 0.3553 0.6769 0.035 Uiso 1 1 calc R
O9 O 1.05966(14) 1.05909(13) 0.82526(13) 0.0555(5) Uani 1 1 d .
C10 C 0.61596(15) 0.28987(17) 0.46920(12) 0.0286(4) Uani 1 1 d .
H10 H 0.6329 0.3615 0.5041 0.034 Uiso 1 1 calc R
O11 O 0.83862(14) 0.26611(19) 1.08302(11) 0.0581(5) Uani 1 1 d .
C12 C 0.96109(15) 0.56488(16) 0.62364(12) 0.0277(4) Uani 1 1 d .
O13 O 1.60758(12) 0.61440(16) 0.78180(11) 0.0524(5) Uani 1 1 d .
O14 O 1.60410(13) 0.43704(19) 0.66139(11) 0.0592(5) Uani 1 1 d .
C15 C 1.22247(15) 0.54538(16) 0.70363(12) 0.0272(4) Uani 1 1 d .
C16 C 0.56097(16) 0.07306(17) 0.36793(13) 0.0320(4) Uani 1 1 d .
C17 C 1.02012(15) 0.30259(16) 0.76891(12) 0.0278(4) Uani 1 1 d .
C18 C 1.42339(16) 0.53905(18) 0.75018(13) 0.0324(4) Uani 1 1 d .
H18 H 1.4237 0.6007 0.7910 0.039 Uiso 1 1 calc R
C19 C 1.14111(15) 0.64238(16) 0.69567(12) 0.0273(4) Uani 1 1 d .
C20 C 1.05198(15) 0.65993(16) 0.68304(12) 0.0280(4) Uani 1 1 d .
C21 C 0.83372(15) 0.40433(16) 0.56323(12) 0.0282(4) Uani 1 1 d .
C22 C 0.76264(15) 0.30258(16) 0.55318(12) 0.0279(4) Uani 1 1 d .
C23 C 1.14050(16) 0.85232(17) 0.77946(14) 0.0329(5) Uani 1 1 d .
H23 H 1.1964 0.8425 0.7929 0.040 Uiso 1 1 calc R
C24 C 1.29368(15) 0.64016(17) 0.69961(12) 0.0295(4) Uani 1 1 d .
H24 H 1.3622 0.6591 0.6994 0.035 Uiso 1 1 calc R
C25 C 0.53445(15) 0.23292(17) 0.40229(13) 0.0294(4) Uani 1 1 d .
C26 C 0.64420(15) 0.13057(17) 0.43338(13) 0.0310(4) Uani 1 1 d .
H26 H 0.6813 0.0967 0.4436 0.037 Uiso 1 1 calc R
C27 C 0.50615(15) 0.12477(17) 0.35150(13) 0.0301(4) Uani 1 1 d .
C28 C 0.76932(15) 0.25439(16) 0.60866(12) 0.0291(4) Uani 1 1 d .
C29 C 1.14546(16) 0.95190(17) 0.81592(14) 0.0337(5) Uani 1 1 d .
C30 C 0.83649(15) 0.24469(17) 0.71854(12) 0.0292(4) Uani 1 1 d .
C31 C 1.05288(15) 0.75987(16) 0.72050(13) 0.0292(4) Uani 1 1 d .
C32 C 0.91597(15) 0.27404(16) 0.78640(12) 0.0282(4) Uani 1 1 d .
C33 C 1.05620(16) 0.96836(17) 0.79599(14) 0.0336(5) Uani 1 1 d .
C34 C 1.15985(15) 0.38108(16) 0.73138(12) 0.0274(4) Uani 1 1 d .
C35 C 0.96331(15) 0.77523(17) 0.70754(13) 0.0303(4) Uani 1 1 d .
H35 H 0.9042 0.7154 0.6732 0.036 Uiso 1 1 calc R
C36 C 1.24336(15) 0.70068(16) 0.69594(13) 0.0300(4) Uani 1 1 d .
H36 H 1.2725 0.7680 0.6940 0.036 Uiso 1 1 calc R
C37 C 0.83482(16) 0.46048(17) 0.51190(13) 0.0311(4) Uani 1 1 d .
H37 H 0.7900 0.4329 0.4623 0.037 Uiso 1 1 calc R
C38 C 0.67223(15) 0.23957(16) 0.48398(12) 0.0285(4) Uani 1 1 d .
C39 C 1.51441(16) 0.4405(2) 0.67769(14) 0.0382(5) Uani 1 1 d .
C40 C 0.89710(15) 0.27630(17) 0.86223(13) 0.0304(4) Uani 1 1 d .
C41 C 1.42229(17) 0.35320(19) 0.62930(13) 0.0343(5) Uani 1 1 d .
C42 C 1.33131(16) 0.35956(17) 0.64095(13) 0.0305(4) Uani 1 1 d .
H42 H 1.2700 0.3018 0.6083 0.037 Uiso 1 1 calc R
C43 C 0.96247(16) 0.30407(18) 1.00191(13) 0.0333(5) Uani 1 1 d .
C44 C 1.23367(15) 0.45801(16) 0.71244(12) 0.0268(4) Uani 1 1 d .
C45 C 1.51423(16) 0.5331(2) 0.73770(14) 0.0371(5) Uani 1 1 d .
C46 C 0.80013(16) 0.26566(18) 0.88492(13) 0.0331(5) Uani 1 1 d .
H46 H 0.7487 0.2540 0.8457 0.040 Uiso 1 1 calc R
C47 C 0.78104(16) 0.27186(19) 0.96005(13) 0.0344(5) Uani 1 1 d .
C48 C 0.96135(16) 0.87190(17) 0.74272(13) 0.0313(4) Uani 1 1 d .
C49 C 0.97714(15) 0.30249(18) 0.92722(13) 0.0318(4) Uani 1 1 d .
H49 H 1.0423 0.3191 0.9166 0.038 Uiso 1 1 calc R
C50 C 0.50109(18) 0.38535(19) 0.43189(15) 0.0385(5) Uani 1 1 d .
H50A H 0.4983 0.3939 0.4879 0.058 Uiso 1 1 calc R
H50B H 0.4529 0.4047 0.4127 0.058 Uiso 1 1 calc R
H50C H 0.5683 0.4316 0.4297 0.058 Uiso 1 1 calc R
C51 C 0.68516(18) 0.2788(2) 0.98850(15) 0.0420(5) Uani 1 1 d .
C52 C 1.33184(15) 0.45223(17) 0.70131(13) 0.0289(4) Uani 1 1 d .
C53 C 0.73867(16) 0.15942(18) 0.68681(14) 0.0343(5) Uani 1 1 d .
H53 H 0.7069 0.1082 0.7077 0.041 Uiso 1 1 calc R
C54 C 0.69742(16) 0.16492(18) 0.61852(13) 0.0334(5) Uani 1 1 d .
H54 H 0.6332 0.1175 0.5851 0.040 Uiso 1 1 calc R
C55 C 0.91295(16) 0.56044(17) 0.54943(13) 0.0331(5) Uani 1 1 d .
H55 H 0.9321 0.6155 0.5313 0.040 Uiso 1 1 calc R
C56 C 1.2389(2) 1.0481(2) 0.87920(19) 0.0545(7) Uani 1 1 d .
C57 C 1.08474(16) 0.25300(17) 0.77811(13) 0.0310(4) Uani 1 1 d .
H57 H 1.0698 0.1989 0.7969 0.037 Uiso 1 1 calc R
C58 C 0.85884(17) 0.2788(2) 1.02009(14) 0.0381(5) Uani 1 1 d .
C59 C 1.17086(16) 0.30128(17) 0.75386(13) 0.0305(4) Uani 1 1 d .
H59 H 1.2266 0.2861 0.7520 0.037 Uiso 1 1 calc R
C60 C 1.04803(18) 0.3298(2) 1.06875(14) 0.0441(6) Uani 1 1 d .
C63 C 0.6226(2) 0.1856(3) 1.01166(18) 0.0550(7) Uani 1 1 d .
H63A H 0.6045 0.1178 0.9652 0.083 Uiso 1 1 calc R
H63B H 0.5620 0.1910 1.0266 0.083 Uiso 1 1 calc R
H63C H 0.6621 0.1896 1.0577 0.083 Uiso 1 1 calc R
C64 C 0.86504(17) 0.88567(19) 0.73003(16) 0.0411(5) Uani 1 1 d .
C65 C 1.3398(2) 0.1811(2) 0.51486(17) 0.0501(6) Uani 1 1 d .
H65A H 1.2922 0.1488 0.5441 0.075 Uiso 1 1 calc R
H65B H 1.3558 0.1274 0.4757 0.075 Uiso 1 1 calc R
H65C H 1.3105 0.2097 0.4861 0.075 Uiso 1 1 calc R
C66 C 0.6172(2) 0.2779(3) 0.92110(18) 0.0579(8) Uani 1 1 d .
H66A H 0.6550 0.3370 0.9069 0.087 Uiso 1 1 calc R
H66B H 0.5594 0.2853 0.9413 0.087 Uiso 1 1 calc R
H66C H 0.5946 0.2107 0.8729 0.087 Uiso 1 1 calc R
C67 C 0.5669(2) -0.0946(2) 0.3380(2) 0.0586(8) Uani 1 1 d .
H67A H 0.6378 -0.0686 0.3358 0.088 Uiso 1 1 calc R
H67B H 0.5310 -0.1696 0.3003 0.088 Uiso 1 1 calc R
H67C H 0.5591 -0.0867 0.3932 0.088 Uiso 1 1 calc R
C68 C 0.77285(18) 0.7760(2) 0.68167(19) 0.0508(6) Uani 1 1 d .
H68A H 0.7849 0.7406 0.6282 0.076 Uiso 1 1 calc R
H68B H 0.7136 0.7871 0.6750 0.076 Uiso 1 1 calc R
H68C H 0.7623 0.7316 0.7115 0.076 Uiso 1 1 calc R
C69 C 0.8421(2) 0.9415(3) 0.8148(2) 0.0667(9) Uani 1 1 d .
H69A H 0.8394 0.9020 0.8476 0.100 Uiso 1 1 calc R
H69B H 0.7779 0.9429 0.8064 0.100 Uiso 1 1 calc R
H69C H 0.8948 1.0143 0.8429 0.100 Uiso 1 1 calc R
C70 C 0.8781(2) 0.9538(2) 0.6799(2) 0.0592(8) Uani 1 1 d .
H70A H 0.9342 1.0241 0.7094 0.089 Uiso 1 1 calc R
H70B H 0.8171 0.9615 0.6721 0.089 Uiso 1 1 calc R
H70C H 0.8912 0.9183 0.6269 0.089 Uiso 1 1 calc R
C71 C 0.7187(2) 0.3875(3) 1.06468(18) 0.0576(7) Uani 1 1 d .
H71A H 0.7553 0.3872 1.1100 0.086 Uiso 1 1 calc R
H71B H 0.6598 0.3971 1.0799 0.086 Uiso 1 1 calc R
H71C H 0.7619 0.4458 1.0515 0.086 Uiso 1 1 calc R
C72 C 1.15039(19) 0.3631(3) 1.04146(18) 0.0591(8) Uani 1 1 d .
H72A H 1.1470 0.3045 0.9922 0.089 Uiso 1 1 calc R
H72B H 1.2030 0.3800 1.0847 0.089 Uiso 1 1 calc R
H72C H 1.1653 0.4256 1.0304 0.089 Uiso 1 1 calc R
C73 C 0.4602(3) 0.4572(3) 0.9171(2) 0.0691(8) Uani 1 1 d .
H73 H 0.4337 0.4273 0.8607 0.083 Uiso 1 1 calc R
C74 C 0.4440(2) 0.0547(3) 0.20921(16) 0.0625(8) Uani 1 1 d .
H74A H 0.4826 0.1246 0.2093 0.094 Uiso 1 1 calc R
H74B H 0.3817 0.0166 0.1688 0.094 Uiso 1 1 calc R
H74C H 0.4829 0.0140 0.1957 0.094 Uiso 1 1 calc R
C75 C 1.0570(2) 0.4225(3) 1.14874(17) 0.0666(9) Uani 1 1 d .
H75A H 1.0756 0.4869 1.1397 0.100 Uiso 1 1 calc R
H75B H 1.1081 0.4350 1.1911 0.100 Uiso 1 1 calc R
H75C H 0.9929 0.4040 1.1659 0.100 Uiso 1 1 calc R
C76 C 1.0267(2) 0.2284(3) 1.0832(2) 0.0648(9) Uani 1 1 d .
H76A H 0.9657 0.2087 1.1047 0.097 Uiso 1 1 calc R
H76B H 1.0827 0.2429 1.1223 0.097 Uiso 1 1 calc R
H76C H 1.0184 0.1700 1.0318 0.097 Uiso 1 1 calc R
C77 C 1.6109(2) 0.7139(3) 0.8365(2) 0.0803(11) Uani 1 1 d .
H77A H 1.5766 0.7377 0.8070 0.120 Uiso 1 1 calc R
H77B H 1.6804 0.7672 0.8588 0.120 Uiso 1 1 calc R
H77C H 1.5779 0.7043 0.8808 0.120 Uiso 1 1 calc R
C78 C 1.6551(2) 0.4204(4) 0.7202(2) 0.0798(11) Uani 1 1 d .
H78A H 1.6628 0.4726 0.7749 0.120 Uiso 1 1 calc R
H78B H 1.7210 0.4287 0.7088 0.120 Uiso 1 1 calc R
H78C H 1.6162 0.3487 0.7166 0.120 Uiso 1 1 calc R
C79 C 1.3201(3) 1.0138(3) 0.8938(4) 0.123(2) Uani 1 1 d .
H79A H 1.2925 0.9572 0.9125 0.184 Uiso 1 1 calc R
H79B H 1.3769 1.0748 0.9350 0.184 Uiso 1 1 calc R
H79C H 1.3421 0.9879 0.8430 0.184 Uiso 1 1 calc R
C80 C 1.2835(3) 1.1367(3) 0.8480(3) 0.0985(14) Uani 1 1 d .
H80A H 1.3034 1.1088 0.7966 0.148 Uiso 1 1 calc R
H80B H 1.3419 1.1970 0.8882 0.148 Uiso 1 1 calc R
H80C H 1.2334 1.1601 0.8398 0.148 Uiso 1 1 calc R
C81 C 0.5613(3) 0.5239(3) 0.9474(2) 0.0747(10) Uani 1 1 d .
H81 H 0.6033 0.5416 0.9117 0.090 Uiso 1 1 calc R
C82 C 0.3981(2) 0.4346(3) 0.9699(2) 0.0681(9) Uani 1 1 d .
H82 H 0.3286 0.3914 0.9501 0.082 Uiso 1 1 calc R
C83 C 1.2093(3) 1.0931(3) 0.9610(2) 0.0949(13) Uani 1 1 d .
H83A H 1.1551 1.1111 0.9525 0.142 Uiso 1 1 calc R
H83B H 1.2669 1.1570 0.9991 0.142 Uiso 1 1 calc R
H83C H 1.1871 1.0398 0.9834 0.142 Uiso 1 1 calc R
C91 C -0.0383(3) 0.7797(3) 0.46955(19) 0.0543(7) Uiso 1 1 d .
C92 C 0.1329(3) 0.9918(3) 0.5944(2) 0.0650(9) Uiso 1 1 d .
C93 C 0.1356(3) 0.9520(4) 0.6002(3) 0.0799(11) Uiso 1 1 d .
C94 C 0.0918(6) 0.8347(7) 0.5470(5) 0.163(3) Uiso 1 1 d .
C95 C 0.0753(11) 0.9931(13) 0.5276(10) 0.281(6) Uiso 1 1 d .
C96 C 0.0454(8) 0.8817(9) 0.4641(7) 0.203(4) Uiso 1 1 d .
C97 C 0.0109(5) 0.7872(6) 0.4699(4) 0.1221(19) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C27 O1 C74 114.10(18) .
C25 O2 C50 117.28(17) .
C16 O3 C67 117.28(18) .
C19 N4 C15 110.88(17) .
C12 N5 C21 105.70(16) .
C17 N6 C34 105.82(16) .
C41 O7 C65 117.47(18) .
C30 N8 C28 110.87(17) .
C25 C10 C38 119.91(19) .
N5 C12 C55 112.03(18) .
N5 C12 C20 123.47(18) .
C55 C12 C20 124.48(18) .
C45 O13 C77 116.9(2) .
C39 O14 C78 114.5(2) .
N4 C15 C24 106.50(17) .
N4 C15 C44 122.07(18) .
C24 C15 C44 131.39(18) .
O3 C16 C26 124.66(19) .
O3 C16 C27 115.26(18) .
C26 C16 C27 120.07(19) .
N6 C17 C57 111.96(18) .
N6 C17 C32 122.07(18) .
C57 C17 C32 125.95(18) .
C45 C18 C52 119.6(2) .
N4 C19 C36 107.02(17) .
N4 C19 C20 120.76(18) .
C36 C19 C20 131.85(19) .
C31 C20 C19 122.48(18) .
C31 C20 C12 121.18(18) .
C19 C20 C12 116.26(17) .
C22 C21 N5 123.02(18) .
C22 C21 C37 128.00(18) .
N5 C21 C37 108.90(17) .
C21 C22 C28 123.18(18) .
C21 C22 C38 119.88(18) .
C28 C22 C38 116.90(18) .
C29 C23 C31 123.36(19) .
C36 C24 C15 107.71(18) .
O2 C25 C27 115.01(18) .
O2 C25 C10 124.42(19) .
C27 C25 C10 120.57(19) .
C16 C26 C38 119.93(19) .
O1 C27 C25 119.96(19) .
O1 C27 C16 120.45(19) .
C25 C27 C16 119.50(18) .
N8 C28 C54 106.24(18) .
N8 C28 C22 122.41(18) .
C54 C28 C22 131.13(19) .
C23 C29 C33 118.90(19) .
C23 C29 C56 122.2(2) .
C33 C29 C56 118.90(19) .
N8 C30 C53 107.17(18) .
N8 C30 C32 121.50(18) .
C53 C30 C32 131.21(19) .
C20 C31 C23 121.46(18) .
C20 C31 C35 121.52(19) .
C23 C31 C35 116.84(18) .
C40 C32 C30 122.76(18) .
C40 C32 C17 121.30(18) .
C30 C32 C17 115.93(17) .
O9 C33 C29 120.7(2) .
O9 C33 C48 120.9(2) .
C29 C33 C48 118.39(18) .
C44 C34 N6 123.62(18) .
C44 C34 C59 126.88(18) .
N6 C34 C59 109.15(17) .
C48 C35 C31 123.27(19) .
C24 C36 C19 107.87(18) .
C55 C37 C21 107.13(18) .
C10 C38 C26 119.96(18) .
C10 C38 C22 119.68(18) .
C26 C38 C22 120.36(18) .
O14 C39 C45 120.8(2) .
O14 C39 C41 119.5(2) .
C45 C39 C41 119.57(19) .
C32 C40 C49 121.25(19) .
C32 C40 C46 122.01(19) .
C49 C40 C46 116.33(18) .
O7 C41 C42 124.6(2) .
O7 C41 C39 115.51(19) .
C42 C41 C39 119.9(2) .
C52 C42 C41 120.1(2) .
C49 C43 C58 118.78(19) .
C49 C43 C60 122.50(19) .
C58 C43 C60 118.72(18) .
C34 C44 C15 123.72(18) .
C34 C44 C52 119.01(17) .
C15 C44 C52 117.27(17) .
O13 C45 C18 123.8(2) .
O13 C45 C39 115.6(2) .
C18 C45 C39 120.6(2) .
C47 C46 C40 123.16(19) .
C46 C47 C58 118.77(19) .
C46 C47 C51 122.8(2) .
C58 C47 C51 118.31(19) .
C35 C48 C33 118.63(18) .
C35 C48 C64 122.37(19) .
C33 C48 C64 118.99(18) .
C43 C49 C40 123.66(19) .
C63 C51 C66 108.6(2) .
C63 C51 C47 112.0(2) .
C66 C51 C47 111.20(19) .
C63 C51 C71 109.3(2) .
C66 C51 C71 107.6(2) .
C47 C51 C71 108.1(2) .
C42 C52 C18 120.16(19) .
C42 C52 C44 119.36(18) .
C18 C52 C44 120.48(19) .
C54 C53 C30 107.61(19) .
C53 C54 C28 108.09(19) .
C37 C55 C12 106.19(18) .
C83 C56 C79 108.2(3) .
C83 C56 C80 109.2(3) .
C79 C56 C80 108.7(3) .
C83 C56 C29 109.9(3) .
C79 C56 C29 110.9(2) .
C80 C56 C29 109.9(3) .
C59 C57 C17 106.16(18) .
O11 C58 C43 121.2(2) .
O11 C58 C47 121.1(2) .
C43 C58 C47 117.68(18) .
C57 C59 C34 106.88(18) .
C75 C60 C43 110.3(2) .
C75 C60 C76 110.5(2) .
C43 C60 C76 109.3(2) .
C75 C60 C72 108.3(2) .
C43 C60 C72 111.03(19) .
C76 C60 C72 107.3(2) .
C48 C64 C68 111.31(19) .
C48 C64 C70 110.3(2) .
C68 C64 C70 107.3(2) .
C48 C64 C69 110.0(2) .
C68 C64 C69 108.2(2) .
C70 C64 C69 109.7(2) .
C82 C73 C81 119.6(3) .
C73 C81 C82 120.7(3) 2_667
C73 C82 C81 119.6(3) 2_667
C97 C91 C96 58.2(7) .
C97 C91 C94 38.3(7) .
C96 C91 C94 69.3(5) .
C93 C92 C95 131.5(10) .
C93 C92 C94 33.9(6) .
C95 C92 C94 97.7(7) .
C92 C93 C94 131.8(8) .
C92 C93 C95 34.0(7) .
C94 C93 C95 98.0(6) .
C93 C94 C97 118.9(6) .
C93 C94 C92 14.2(2) .
C97 C94 C92 105.0(5) .
C93 C94 C91 113.1(5) .
C97 C94 C91 16.2(3) .
C92 C94 C91 100.5(4) .
C92 C95 C96 99.7(10) .
C92 C95 C93 14.5(3) .
C96 C95 C93 85.7(9) .
C97 C96 C95 131.2(11) .
C97 C96 C91 25.9(4) .
C95 C96 C91 122.4(10) .
C91 C97 C96 95.9(9) .
C91 C97 C94 125.5(9) .
C96 C97 C94 91.8(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C27 1.374(2) .
O1 C74 1.414(3) .
O2 C25 1.364(2) .
O2 C50 1.418(3) .
O3 C16 1.366(3) .
O3 C67 1.421(3) .
N4 C19 1.358(3) .
N4 C15 1.368(3) .
N5 C12 1.321(3) .
N5 C21 1.409(3) .
N6 C17 1.320(3) .
N6 C34 1.405(3) .
O7 C41 1.364(3) .
O7 C65 1.417(3) .
N8 C30 1.355(3) .
N8 C28 1.370(3) .
O9 C33 1.228(3) .
C10 C25 1.389(3) .
C10 C38 1.392(3) .
O11 C58 1.225(3) .
C12 C55 1.448(3) .
C12 C20 1.481(3) .
O13 C45 1.365(3) .
O13 C77 1.413(4) .
O14 C39 1.372(3) .
O14 C78 1.420(4) .
C15 C24 1.404(3) .
C15 C44 1.433(3) .
C16 C26 1.388(3) .
C16 C27 1.405(3) .
C17 C57 1.453(3) .
C17 C32 1.488(3) .
C18 C45 1.389(3) .
C18 C52 1.392(3) .
C19 C36 1.397(3) .
C19 C20 1.460(3) .
C20 C31 1.375(3) .
C21 C22 1.386(3) .
C21 C37 1.442(3) .
C22 C28 1.438(3) .
C22 C38 1.488(3) .
C23 C29 1.344(3) .
C23 C31 1.442(3) .
C24 C36 1.389(3) .
C25 C27 1.389(3) .
C26 C38 1.399(3) .
C28 C54 1.400(3) .
C29 C33 1.483(3) .
C29 C56 1.529(3) .
C30 C53 1.396(3) .
C30 C32 1.462(3) .
C31 C35 1.449(3) .
C32 C40 1.373(3) .
C33 C48 1.486(3) .
C34 C44 1.378(3) .
C34 C59 1.445(3) .
C35 C48 1.347(3) .
C37 C55 1.348(3) .
C39 C45 1.391(3) .
C39 C41 1.397(3) .
C40 C49 1.449(3) .
C40 C46 1.452(3) .
C41 C42 1.391(3) .
C42 C52 1.391(3) .
C43 C49 1.343(3) .
C43 C58 1.488(3) .
C43 C60 1.529(3) .
C44 C52 1.491(3) .
C46 C47 1.348(3) .
C47 C58 1.489(3) .
C47 C51 1.536(3) .
C48 C64 1.530(3) .
C51 C63 1.531(4) .
C51 C66 1.532(4) .
C51 C71 1.542(4) .
C53 C54 1.387(3) .
C56 C83 1.513(5) .
C56 C79 1.521(4) .
C56 C80 1.527(5) .
C57 C59 1.350(3) .
C60 C75 1.523(4) .
C60 C76 1.530(4) .
C60 C72 1.534(3) .
C64 C68 1.533(3) .
C64 C70 1.541(4) .
C64 C69 1.545(4) .
C73 C82 1.361(5) .
C73 C81 1.362(5) .
C81 C82 1.371(5) 2_667
C82 C81 1.372(5) 2_667
C91 C97 0.683(6) .
C91 C96 1.558(12) .
C91 C94 1.997(9) .
C92 C93 0.650(5) .
C92 C95 1.451(14) .
C92 C94 1.971(9) .
C93 C94 1.477(9) .
C93 C95 1.944(15) .
C94 C97 1.522(10) .
C95 C96 1.484(16) .
C96 C97 1.331(11) .
