#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:53:55 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/49/1554968.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_1554968
loop_
_publ_author_name
'Anguera, Gonzalo'
'Kauffmann, Brice'
'Borrell, José I'
'Borrós, Salvador'
'Sánchez-García, David'
_publ_section_title
;
 Quaterpyrroles as building blocks for the synthesis of expanded
 porphyrins.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2194
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.orglett.5b00767
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C70 H56 N8 O8'
_chemical_formula_weight         1137.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                98.71(3)
_cell_angle_beta                 104.30(3)
_cell_angle_gamma                98.36(3)
_cell_formula_units_Z            2
_cell_length_a                   11.446(2)
_cell_length_b                   13.451(3)
_cell_length_c                   22.036(4)
_cell_measurement_reflns_used    27431
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      2.1
_cell_volume                     3189.9(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_molecular_graphics    'ShelXle (HÃ¼bschle, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 PILT
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37166
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.584
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1904P)²+1.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7572
_reflns_number_total             10458
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b00767_si_004.cif
_cod_data_source_block           compound17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3190.0(12)
_cod_database_code               1554968
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O4 O 0.1973(3) 0.0398(2) 0.04474(14) 0.0620(8) Uani 1 1 d . .
O2 O -0.2882(3) -0.4803(2) -0.10088(13) 0.0582(7) Uani 1 1 d . .
N501 N 0.1349(3) -0.3644(2) -0.17688(16) 0.0544(8) Uani 1 1 d . .
N600 N -0.1129(3) -0.4326(2) 0.17263(16) 0.0542(8) Uani 1 1 d . .
H600 H -0.1158 -0.4906 0.1491 0.065 Uiso 1 1 calc R U
O3 O 0.0932(3) -0.0637(2) 0.09187(16) 0.0686(8) Uani 1 1 d . .
N502 N 0.1723(3) 0.4698(3) 0.57087(16) 0.0560(8) Uani 1 1 d . .
H502 H 0.2237 0.5238 0.5718 0.067 Uiso 1 1 calc R U
O20 O 0.7326(3) 0.4357(2) 0.57042(15) 0.0666(8) Uani 1 1 d . .
O1 O -0.1072(3) -0.4574(2) -0.12299(15) 0.0646(8) Uani 1 1 d . .
N1 N -0.0249(3) -0.2641(2) 0.06972(16) 0.0535(8) Uani 1 1 d . .
H1 H 0.0198 -0.2095 0.0952 0.064 Uiso 1 1 calc R U
N503 N 0.1845(3) 0.6712(3) 0.57223(17) 0.0581(8) Uani 1 1 d . .
O501 O 0.3502(3) -0.0386(2) 0.40745(17) 0.0750(9) Uani 1 1 d . .
C012 C 0.1295(4) -0.0495(3) 0.0457(2) 0.0533(9) Uani 1 1 d . .
N2 N 0.0520(3) -0.2753(2) -0.08248(16) 0.0536(8) Uani 1 1 d . .
H2 H 0.0173 -0.3373 -0.1009 0.064 Uiso 1 1 calc R U
O21 O 0.6891(3) 0.4439(3) 0.66516(16) 0.0764(9) Uani 1 1 d . .
C016 C 0.1112(4) -0.1264(3) -0.0126(2) 0.0536(9) Uani 1 1 d . .
C017 C 0.5744(4) 0.1030(3) 0.4172(2) 0.0579(10) Uani 1 1 d . .
N601 N 0.3423(3) 0.2800(3) 0.52218(18) 0.0603(9) Uani 1 1 d . .
H601 H 0.2863 0.2309 0.4974 0.072 Uiso 1 1 calc R U
C019 C 0.0522(4) 0.4696(3) 0.57477(19) 0.0551(10) Uani 1 1 d . .
C020 C 0.1262(4) -0.2140(3) -0.1062(2) 0.0528(9) Uani 1 1 d . .
C021 C -0.1226(4) -0.3821(3) -0.0185(2) 0.0530(9) Uani 1 1 d . .
C022 C -0.2501(4) -0.5058(3) 0.03073(19) 0.0518(9) Uani 1 1 d . .
C023 C -0.0958(4) -0.3382(3) 0.0876(2) 0.0533(9) Uani 1 1 d . .
C024 C -0.0958(4) -0.3402(3) 0.1540(2) 0.0563(10) Uani 1 1 d . .
C025 C -0.3510(4) -0.4986(3) 0.0564(2) 0.0558(9) Uani 1 1 d . .
H025 H -0.3610 -0.4349 0.0753 0.067 Uiso 1 1 calc R U
C026 C 0.3207(4) 0.3584(3) 0.5634(2) 0.0560(10) Uani 1 1 d . .
C027 C 0.1624(4) -0.3921(3) -0.23484(19) 0.0547(9) Uani 1 1 d . .
C028 C -0.1608(4) -0.4119(3) 0.0334(2) 0.0527(9) Uani 1 1 d . .
C029 C 0.1565(4) -0.2622(3) -0.1638(2) 0.0559(10) Uani 1 1 d . .
C030 C 0.2025(4) -0.3004(3) -0.2564(2) 0.0567(10) Uani 1 1 d . .
H030 H 0.2258 -0.2974 -0.2938 0.068 Uiso 1 1 calc R U
O500 O 0.2681(3) 0.0884(3) 0.45056(19) 0.0839(10) Uani 1 1 d . .
C032 C 0.0384(4) -0.2282(3) -0.0264(2) 0.0532(9) Uani 1 1 d . .
C033 C -0.1250(4) -0.4207(3) 0.2335(2) 0.0546(9) Uani 1 1 d . .
C034 C 0.4575(4) 0.5194(3) 0.6435(2) 0.0570(10) Uani 1 1 d . .
C035 C 0.0914(4) 0.3068(3) 0.5654(2) 0.0608(11) Uani 1 1 d . .
H035 H 0.0821 0.2362 0.5618 0.073 Uiso 1 1 calc R U
C036 C 0.1670(4) -0.1184(3) -0.0653(2) 0.0536(9) Uani 1 1 d . .
C037 C 0.3714(4) -0.0483(3) -0.0772(2) 0.0622(11) Uani 1 1 d . .
H037 H 0.3951 -0.1098 -0.0702 0.075 Uiso 1 1 calc R U
N500 N 0.6276(3) 0.2617(3) 0.47747(17) 0.0578(9) Uani 1 1 d . .
H500 H 0.6699 0.3216 0.4960 0.069 Uiso 1 1 calc R U
C039 C 0.4339(4) 0.4215(3) 0.5963(2) 0.0561(10) Uani 1 1 d . .
C040 C 0.1999(4) -0.2194(3) -0.2121(2) 0.0574(10) Uani 1 1 d . .
H040 H 0.2216 -0.1503 -0.2129 0.069 Uiso 1 1 calc R U
C041 C 0.1971(4) 0.3740(3) 0.5655(2) 0.0570(10) Uani 1 1 d . .
C042 C -0.2377(4) -0.6029(3) 0.0030(2) 0.0542(9) Uani 1 1 d . .
H042 H -0.1715 -0.6094 -0.0137 0.065 Uiso 1 1 calc R U
C043 C 0.4361(4) 0.5220(3) 0.7031(2) 0.0611(11) Uani 1 1 d . .
H043 H 0.4027 0.4618 0.7137 0.073 Uiso 1 1 calc R U
C044 C 0.2528(4) -0.0334(3) -0.07472(19) 0.0543(9) Uani 1 1 d . .
C045 C 0.3352(4) 0.8074(3) 0.5629(2) 0.0588(10) Uani 1 1 d . .
C047 C -0.4207(4) -0.6818(3) 0.0257(2) 0.0619(11) Uani 1 1 d . .
H047 H -0.4764 -0.7404 0.0243 0.074 Uiso 1 1 calc R U
C048 C 0.5159(4) 0.2242(3) 0.4846(2) 0.0598(10) Uani 1 1 d . .
C049 C -0.0342(4) -0.2881(3) 0.0052(2) 0.0535(10) Uani 1 1 d . .
C050 C 0.0342(4) 0.7560(3) 0.5947(2) 0.0626(11) Uani 1 1 d . .
H050 H -0.0394 0.7679 0.6025 0.075 Uiso 1 1 calc R U
C051 C -0.1135(4) -0.3139(3) 0.2550(2) 0.0618(11) Uani 1 1 d . .
H051 H -0.1176 -0.2823 0.2948 0.074 Uiso 1 1 calc R U
C052 C 0.0668(4) 0.6571(3) 0.5827(2) 0.0594(10) Uani 1 1 d . .
C053 C 0.1261(4) 0.8281(3) 0.5930(2) 0.0625(11) Uani 1 1 d . .
H053 H 0.1301 0.8986 0.6002 0.075 Uiso 1 1 calc R U
C054 C -0.3221(4) -0.6894(3) 0.0000(2) 0.0563(10) Uani 1 1 d . .
H054 H -0.3130 -0.7531 -0.0194 0.068 Uiso 1 1 calc R U
C055 C -0.1696(4) -0.4407(3) -0.0850(2) 0.0541(10) Uani 1 1 d . .
C056 C 0.0008(4) 0.3664(3) 0.5718(2) 0.0571(10) Uani 1 1 d . .
H056 H -0.0783 0.3419 0.5737 0.068 Uiso 1 1 calc R U
C057 C 0.3040(5) 0.1355(3) -0.0975(2) 0.0661(12) Uani 1 1 d . .
H057 H 0.2814 0.1978 -0.1035 0.079 Uiso 1 1 calc R U
C058 C 0.4657(4) 0.2907(3) 0.5259(2) 0.0603(10) Uani 1 1 d . .
C059 C 0.2233(4) 0.0604(3) -0.0857(2) 0.0602(10) Uani 1 1 d . .
H059 H 0.1456 0.0724 -0.0849 0.072 Uiso 1 1 calc R U
C060 C 0.2234(4) 0.1213(3) 0.1004(2) 0.0617(11) Uani 1 1 d . .
H06A H 0.2576 0.0967 0.1389 0.074 Uiso 1 1 calc R U
H06B H 0.1485 0.1446 0.1038 0.074 Uiso 1 1 calc R U
C061 C -0.0951(5) -0.2645(3) 0.2057(2) 0.0644(11) Uani 1 1 d . .
H061 H -0.0843 -0.1943 0.2069 0.077 Uiso 1 1 calc R U
C062 C 0.1537(4) -0.4941(3) -0.2615(2) 0.0552(9) Uani 1 1 d . .
H062 H 0.1679 -0.5077 -0.3014 0.066 Uiso 1 1 calc R U
C063 C 0.4527(4) 0.0268(3) -0.0898(2) 0.0674(12) Uani 1 1 d . .
H063 H 0.5303 0.0155 -0.0910 0.081 Uiso 1 1 calc R U
C064 C 0.2188(4) 0.7729(3) 0.5775(2) 0.0610(11) Uani 1 1 d . .
C065 C 0.5861(4) 0.0154(3) 0.3701(2) 0.0640(11) Uani 1 1 d . .
C066 C 0.6099(5) 0.0338(4) 0.3131(2) 0.0719(13) Uani 1 1 d . .
H066 H 0.6082 0.0984 0.3031 0.086 Uiso 1 1 calc R U
C067 C 0.5257(4) 0.3791(3) 0.5733(2) 0.0596(10) Uani 1 1 d . .
C068 C 0.4641(4) 0.6142(4) 0.7473(2) 0.0648(11) Uani 1 1 d . .
H068 H 0.4486 0.6151 0.7869 0.078 Uiso 1 1 calc R U
C069 C 0.3559(5) 0.0586(4) 0.4367(2) 0.0687(12) Uani 1 1 d . .
C070 C -0.4356(4) -0.5862(3) 0.0535(2) 0.0620(11) Uani 1 1 d . .
H070 H -0.5019 -0.5807 0.0702 0.074 Uiso 1 1 calc R U
C071 C 0.4778(4) 0.1236(3) 0.4464(2) 0.0596(10) Uani 1 1 d . .
C072 C 0.5354(4) 0.7023(4) 0.6736(2) 0.0703(13) Uani 1 1 d . .
H072 H 0.5668 0.7628 0.6628 0.084 Uiso 1 1 calc R U
C073 C 0.3143(5) 0.2080(3) 0.0923(2) 0.0683(12) Uani 1 1 d . .
H07A H 0.3333 0.2630 0.1286 0.102 Uiso 1 1 calc R U
H07B H 0.2795 0.2318 0.0542 0.102 Uiso 1 1 calc R U
H07C H 0.3881 0.1842 0.0891 0.102 Uiso 1 1 calc R U
C074 C 0.0057(4) 0.5608(3) 0.58169(19) 0.0573(10) Uani 1 1 d . .
H074 H -0.0737 0.5553 0.5860 0.069 Uiso 1 1 calc R U
C075 C 0.4198(5) 0.1190(3) -0.1006(2) 0.0683(12) Uani 1 1 d . .
H075 H 0.4742 0.1691 -0.1098 0.082 Uiso 1 1 calc R U
C076 C 0.5152(4) 0.7046(4) 0.7325(2) 0.0687(12) Uani 1 1 d . .
H076 H 0.5353 0.7658 0.7622 0.082 Uiso 1 1 calc R U
C077 C 0.5096(4) 0.6102(3) 0.6297(2) 0.0631(11) Uani 1 1 d . .
H077 H 0.5273 0.6096 0.5907 0.076 Uiso 1 1 calc R U
C079 C -0.3401(4) -0.5541(3) -0.1623(2) 0.0663(12) Uani 1 1 d . .
H07D H -0.2878 -0.6039 -0.1663 0.080 Uiso 1 1 calc R U
H07E H -0.3457 -0.5184 -0.1977 0.080 Uiso 1 1 calc R U
C080 C 0.2307(5) -0.1076(4) 0.3959(3) 0.0835(15) Uani 1 1 d . .
H08A H 0.1645 -0.0779 0.3735 0.100 Uiso 1 1 calc R U
H08B H 0.2162 -0.1194 0.4360 0.100 Uiso 1 1 calc R U
C081 C 0.6088(6) -0.1599(4) 0.3403(3) 0.0843(16) Uani 1 1 d . .
H081 H 0.6070 -0.2254 0.3492 0.101 Uiso 1 1 calc R U
C082 C 0.6594(4) 0.4209(4) 0.6017(2) 0.0650(11) Uani 1 1 d . .
C083 C 0.5843(5) -0.0834(4) 0.3825(2) 0.0726(13) Uani 1 1 d . .
H083 H 0.5666 -0.0982 0.4195 0.087 Uiso 1 1 calc R U
C084 C 0.6361(6) -0.0425(4) 0.2709(3) 0.0862(17) Uani 1 1 d . .
H084 H 0.6536 -0.0283 0.2337 0.103 Uiso 1 1 calc R U
C085 C 0.6360(6) -0.1396(4) 0.2847(3) 0.0861(16) Uani 1 1 d . .
H085 H 0.6540 -0.1909 0.2571 0.103 Uiso 1 1 calc R U
C086 C -0.4645(6) -0.6064(4) -0.1631(3) 0.0874(16) Uani 1 1 d . .
H08C H -0.5000 -0.6548 -0.2026 0.131 Uiso 1 1 calc R U
H08D H -0.5156 -0.5566 -0.1593 0.131 Uiso 1 1 calc R U
H08E H -0.4579 -0.6417 -0.1280 0.131 Uiso 1 1 calc R U
C087 C 0.8170(5) 0.4955(6) 0.7002(3) 0.0898(18) Uani 1 1 d . .
H08F H 0.8392 0.4758 0.7415 0.108 Uiso 1 1 calc R U
H08G H 0.8727 0.4736 0.6765 0.108 Uiso 1 1 calc R U
C088 C 0.2380(6) -0.2055(4) 0.3561(4) 0.103(2) Uani 1 1 d . .
H08H H 0.1621 -0.2532 0.3472 0.155 Uiso 1 1 calc R U
H08I H 0.3041 -0.2338 0.3788 0.155 Uiso 1 1 calc R U
H08J H 0.2526 -0.1925 0.3167 0.155 Uiso 1 1 calc R U
C089 C 0.8300(5) 0.6085(6) 0.7095(3) 0.107(2) Uani 1 1 d . .
H08K H 0.9132 0.6400 0.7322 0.160 Uiso 1 1 calc R U
H08L H 0.7758 0.6303 0.7336 0.160 Uiso 1 1 calc R U
H08M H 0.8093 0.6282 0.6687 0.160 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 '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
C012 O4 C060 117.4(3) . .
C055 O2 C079 117.4(3) . .
C029 N501 C027 106.0(3) . .
C024 N600 C033 111.2(3) . .
C041 N502 C019 111.2(3) . .
C023 N1 C049 111.0(3) . .
C064 N503 C052 105.6(4) . .
C069 O501 C080 114.7(4) . .
O3 C012 O4 121.8(4) . .
O3 C012 C016 125.7(4) . .
O4 C012 C016 112.4(3) . .
C020 N2 C032 112.5(3) . .
C082 O21 C087 118.4(4) . .
C032 C016 C036 106.9(4) . .
C032 C016 C012 125.1(4) . .
C036 C016 C012 127.9(3) . .
C045 C017 C071 105.9(4) 2_666 .
C045 C017 C065 120.6(4) 2_666 .
C071 C017 C065 133.3(4) . .
C026 N601 C058 110.9(3) . .
N502 C019 C074 121.7(4) . .
N502 C019 C056 105.8(4) . .
C074 C019 C056 132.5(4) . .
N2 C020 C036 109.6(4) . .
N2 C020 C029 116.2(3) . .
C036 C020 C029 133.9(4) . .
C028 C021 C049 108.0(4) . .
C028 C021 C055 123.8(3) . .
C049 C021 C055 128.2(4) . .
C042 C022 C025 118.1(4) . .
C042 C022 C028 121.7(4) . .
C025 C022 C028 120.2(4) . .
N1 C023 C028 108.8(4) . .
N1 C023 C024 124.0(3) . .
C028 C023 C024 127.2(4) . .
N600 C024 C061 107.0(4) . .
N600 C024 C023 119.2(4) . .
C061 C024 C023 133.3(4) . .
C070 C025 C022 120.5(4) . .
N601 C026 C039 107.8(4) . .
N601 C026 C041 123.6(4) . .
C039 C026 C041 128.3(4) . .
C062 C027 N501 121.2(4) . .
C062 C027 C030 129.9(4) . .
N501 C027 C030 108.9(3) . .
C023 C028 C021 106.7(3) . .
C023 C028 C022 127.0(4) . .
C021 C028 C022 126.2(4) . .
N501 C029 C040 111.8(4) . .
N501 C029 C020 116.3(4) . .
C040 C029 C020 131.8(4) . .
C040 C030 C027 107.3(4) . .
N2 C032 C016 106.0(4) . .
N2 C032 C049 117.5(3) . .
C016 C032 C049 136.4(4) . .
N600 C033 C062 121.8(4) . 2_545
N600 C033 C051 106.2(4) . .
C062 C033 C051 131.8(4) 2_545 .
C077 C034 C043 118.3(4) . .
C077 C034 C039 119.6(4) . .
C043 C034 C039 122.0(4) . .
C041 C035 C056 107.4(4) . .
C020 C036 C016 105.1(3) . .
C020 C036 C044 124.8(4) . .
C016 C036 C044 130.1(3) . .
C063 C037 C044 121.1(4) . .
C048 N500 C045 112.0(4) . 2_666
C026 C039 C067 107.2(4) . .
C026 C039 C034 127.9(4) . .
C067 C039 C034 124.8(4) . .
C030 C040 C029 106.0(4) . .
N502 C041 C035 107.8(4) . .
N502 C041 C026 119.7(4) . .
C035 C041 C026 132.5(4) . .
C054 C042 C022 121.1(4) . .
C034 C043 C068 120.6(4) . .
C059 C044 C037 116.5(4) . .
C059 C044 C036 124.5(4) . .
C037 C044 C036 118.9(4) . .
N500 C045 C017 108.1(4) 2_666 2_666
N500 C045 C064 117.0(4) 2_666 .
C017 C045 C064 134.9(4) 2_666 .
C070 C047 C054 119.7(4) . .
N500 C048 C071 106.3(4) . .
N500 C048 C058 117.3(4) . .
C071 C048 C058 136.4(4) . .
N1 C049 C021 105.4(3) . .
N1 C049 C032 123.6(3) . .
C021 C049 C032 130.9(4) . .
C053 C050 C052 109.2(4) . .
C061 C051 C033 107.9(4) . .
C074 C052 N503 120.6(4) . .
C074 C052 C050 131.2(4) . .
N503 C052 C050 108.1(4) . .
C050 C053 C064 105.4(4) . .
C042 C054 C047 120.5(4) . .
O1 C055 O2 120.8(4) . .
O1 C055 C021 126.0(4) . .
O2 C055 C021 113.1(4) . .
C019 C056 C035 107.7(4) . .
C059 C057 C075 120.1(4) . .
N601 C058 C067 106.4(4) . .
N601 C058 C048 123.7(4) . .
C067 C058 C048 129.7(4) . .
C057 C059 C044 122.6(5) . .
O4 C060 C073 107.7(4) . .
C051 C061 C024 107.7(4) . .
C027 C062 C033 126.0(4) . 2_545
C037 C063 C075 120.7(5) . .
N503 C064 C053 111.5(4) . .
N503 C064 C045 116.4(4) . .
C053 C064 C045 132.0(4) . .
C083 C065 C066 117.9(5) . .
C083 C065 C017 122.8(4) . .
C066 C065 C017 119.1(4) . .
C084 C066 C065 121.6(5) . .
C058 C067 C039 107.7(4) . .
C058 C067 C082 129.7(5) . .
C039 C067 C082 122.4(4) . .
C076 C068 C043 120.4(5) . .
O500 C069 O501 122.9(4) . .
O500 C069 C071 125.2(4) . .
O501 C069 C071 111.8(5) . .
C047 C070 C025 120.1(4) . .
C048 C071 C017 107.7(4) . .
C048 C071 C069 123.7(4) . .
C017 C071 C069 128.5(4) . .
C076 C072 C077 120.8(4) . .
C052 C074 C019 126.0(4) . .
C063 C075 C057 119.0(4) . .
C072 C076 C068 119.1(4) . .
C034 C077 C072 120.8(5) . .
O2 C079 C086 107.9(4) . .
O501 C080 C088 106.2(5) . .
C083 C081 C085 120.7(5) . .
O20 C082 O21 123.8(4) . .
O20 C082 C067 124.2(4) . .
O21 C082 C067 111.9(4) . .
C081 C083 C065 120.8(5) . .
C085 C084 C066 119.6(5) . .
C084 C085 C081 119.5(5) . .
C089 C087 O21 111.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C012 1.338(5) .
O4 C060 1.453(5) .
O2 C055 1.323(5) .
O2 C079 1.481(5) .
N501 C029 1.334(5) .
N501 C027 1.399(6) .
N600 C024 1.370(5) .
N600 C033 1.371(5) .
O3 C012 1.220(5) .
N502 C041 1.353(6) .
N502 C019 1.397(6) .
O20 C082 1.222(6) .
O1 C055 1.244(5) .
N1 C023 1.359(5) .
N1 C049 1.382(5) .
N503 C064 1.346(5) .
N503 C052 1.413(6) .
O501 C069 1.353(6) .
O501 C080 1.477(6) .
C012 C016 1.472(6) .
N2 C020 1.350(5) .
N2 C032 1.356(6) .
O21 C082 1.331(6) .
O21 C087 1.485(6) .
C016 C032 1.442(5) .
C016 C036 1.467(6) .
C017 C045 1.404(6) 2_666
C017 C071 1.449(6) .
C017 C065 1.493(7) .
N601 C026 1.376(6) .
N601 C058 1.379(6) .
C019 C074 1.409(6) .
C019 C056 1.412(6) .
C020 C036 1.396(6) .
C020 C029 1.478(6) .
C021 C028 1.413(6) .
C021 C049 1.436(5) .
C021 C055 1.481(6) .
C022 C042 1.399(6) .
C022 C025 1.414(6) .
C022 C028 1.489(5) .
C023 C028 1.396(6) .
C023 C024 1.469(6) .
C024 C061 1.405(6) .
C025 C070 1.395(6) .
C026 C039 1.398(6) .
C026 C041 1.471(6) .
C027 C062 1.386(6) .
C027 C030 1.442(6) .
C029 C040 1.442(6) .
C030 C040 1.358(6) .
O500 C069 1.223(6) .
C032 C049 1.445(6) .
C033 C062 1.417(6) 2_545
C033 C051 1.419(6) .
C034 C077 1.390(6) .
C034 C043 1.390(7) .
C034 C039 1.494(6) .
C035 C041 1.401(6) .
C035 C056 1.420(7) .
C036 C044 1.469(6) .
C037 C063 1.379(6) .
C037 C044 1.414(7) .
N500 C048 1.359(6) .
N500 C045 1.374(6) 2_666
C039 C067 1.427(7) .
C042 C054 1.381(6) .
C043 C068 1.398(6) .
C044 C059 1.393(6) .
C045 N500 1.374(6) 2_666
C045 C017 1.404(6) 2_666
C045 C064 1.473(7) .
C047 C070 1.391(7) .
C047 C054 1.391(6) .
C048 C071 1.425(6) .
C048 C058 1.457(7) .
C050 C053 1.335(6) .
C050 C052 1.438(7) .
C051 C061 1.399(7) .
C052 C074 1.373(6) .
C053 C064 1.459(7) .
C057 C059 1.367(6) .
C057 C075 1.392(7) .
C058 C067 1.417(6) .
C060 C073 1.508(6) .
C062 C033 1.417(6) 2_545
C063 C075 1.384(7) .
C065 C083 1.394(7) .
C065 C066 1.399(7) .
C066 C084 1.396(8) .
C067 C082 1.490(6) .
C068 C076 1.391(7) .
C069 C071 1.483(7) .
C072 C076 1.369(7) .
C072 C077 1.396(7) .
C079 C086 1.487(8) .
C080 C088 1.493(9) .
C081 C083 1.388(8) .
C081 C085 1.391(8) .
C084 C085 1.385(8) .
C087 C089 1.482(10) .
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
C060 O4 C012 O3 -1.8(6) . .
C060 O4 C012 C016 -179.0(4) . .
O3 C012 C016 C032 5.5(7) . .
O4 C012 C016 C032 -177.5(4) . .
O3 C012 C016 C036 -170.5(4) . .
O4 C012 C016 C036 6.5(6) . .
C041 N502 C019 C074 179.0(4) . .
C041 N502 C019 C056 0.3(4) . .
C032 N2 C020 C036 -0.3(5) . .
C032 N2 C020 C029 173.9(3) . .
C049 N1 C023 C028 -3.5(5) . .
C049 N1 C023 C024 173.4(4) . .
C033 N600 C024 C061 0.8(5) . .
C033 N600 C024 C023 -172.7(4) . .
N1 C023 C024 N600 -145.8(4) . .
C028 C023 C024 N600 30.5(7) . .
N1 C023 C024 C061 42.8(7) . .
C028 C023 C024 C061 -140.9(5) . .
C042 C022 C025 C070 -0.4(6) . .
C028 C022 C025 C070 179.4(4) . .
C058 N601 C026 C039 -1.3(5) . .
C058 N601 C026 C041 173.4(4) . .
C029 N501 C027 C062 177.9(4) . .
C029 N501 C027 C030 0.1(4) . .
N1 C023 C028 C021 2.5(5) . .
C024 C023 C028 C021 -174.2(4) . .
N1 C023 C028 C022 -179.4(4) . .
C024 C023 C028 C022 3.8(7) . .
C049 C021 C028 C023 -0.7(5) . .
C055 C021 C028 C023 179.6(4) . .
C049 C021 C028 C022 -178.8(4) . .
C055 C021 C028 C022 1.5(7) . .
C042 C022 C028 C023 -126.1(5) . .
C025 C022 C028 C023 54.1(6) . .
C042 C022 C028 C021 51.6(6) . .
C025 C022 C028 C021 -128.2(5) . .
C027 N501 C029 C040 -0.5(5) . .
C027 N501 C029 C020 176.2(3) . .
N2 C020 C029 N501 -16.5(5) . .
C036 C020 C029 N501 156.0(4) . .
N2 C020 C029 C040 159.4(4) . .
C036 C020 C029 C040 -28.1(8) . .
C062 C027 C030 C040 -177.1(4) . .
N501 C027 C030 C040 0.4(5) . .
C020 N2 C032 C016 0.0(5) . .
C020 N2 C032 C049 -177.0(4) . .
C036 C016 C032 N2 0.4(4) . .
C012 C016 C032 N2 -176.3(4) . .
C036 C016 C032 C049 176.4(5) . .
C012 C016 C032 C049 -0.3(8) . .
C024 N600 C033 C062 174.7(4) . 2_545
C024 N600 C033 C051 -0.6(5) . .
N2 C020 C036 C016 0.5(5) . .
C029 C020 C036 C016 -172.3(4) . .
N2 C020 C036 C044 177.7(4) . .
C029 C020 C036 C044 4.9(7) . .
C032 C016 C036 C020 -0.5(4) . .
C012 C016 C036 C020 176.0(4) . .
C032 C016 C036 C044 -177.5(4) . .
C012 C016 C036 C044 -0.9(7) . .
N601 C026 C039 C067 0.4(5) . .
C041 C026 C039 C067 -174.0(4) . .
N601 C026 C039 C034 176.5(4) . .
C041 C026 C039 C034 2.1(7) . .
C077 C034 C039 C026 -116.3(5) . .
C043 C034 C039 C026 67.7(6) . .
C077 C034 C039 C067 59.1(6) . .
C043 C034 C039 C067 -116.8(5) . .
C027 C030 C040 C029 -0.7(5) . .
N501 C029 C040 C030 0.8(5) . .
C020 C029 C040 C030 -175.2(4) . .
C019 N502 C041 C035 0.3(5) . .
C019 N502 C041 C026 -177.5(4) . .
C056 C035 C041 N502 -0.7(5) . .
C056 C035 C041 C026 176.7(4) . .
N601 C026 C041 N502 -137.3(4) . .
C039 C026 C041 N502 36.2(7) . .
N601 C026 C041 C035 45.5(7) . .
C039 C026 C041 C035 -140.9(5) . .
C025 C022 C042 C054 0.7(6) . .
C028 C022 C042 C054 -179.1(4) . .
C077 C034 C043 C068 1.2(6) . .
C039 C034 C043 C068 177.2(4) . .
C063 C037 C044 C059 0.0(6) . .
C063 C037 C044 C036 176.0(4) . .
C020 C036 C044 C059 115.9(5) . .
C016 C036 C044 C059 -67.7(6) . .
C020 C036 C044 C037 -59.7(6) . .
C016 C036 C044 C037 116.7(5) . .
C045 N500 C048 C071 0.1(5) 2_666 .
C045 N500 C048 C058 -179.5(4) 2_666 .
C023 N1 C049 C021 2.9(4) . .
C023 N1 C049 C032 -174.6(4) . .
C028 C021 C049 N1 -1.3(4) . .
C055 C021 C049 N1 178.4(4) . .
C028 C021 C049 C032 176.0(4) . .
C055 C021 C049 C032 -4.3(7) . .
N2 C032 C049 N1 158.4(4) . .
C016 C032 C049 N1 -17.3(8) . .
N2 C032 C049 C021 -18.4(7) . .
C016 C032 C049 C021 165.9(5) . .
N600 C033 C051 C061 0.2(5) . .
C062 C033 C051 C061 -174.5(5) 2_545 .
C064 N503 C052 C074 -178.9(4) . .
C064 N503 C052 C050 -0.3(4) . .
C053 C050 C052 C074 177.4(4) . .
C053 C050 C052 N503 -0.9(5) . .
C052 C050 C053 C064 1.7(5) . .
C022 C042 C054 C047 -1.2(6) . .
C070 C047 C054 C042 1.2(6) . .
C079 O2 C055 O1 6.8(6) . .
C079 O2 C055 C021 -170.2(3) . .
C028 C021 C055 O1 -138.4(4) . .
C049 C021 C055 O1 42.0(7) . .
C028 C021 C055 O2 38.5(6) . .
C049 C021 C055 O2 -141.2(4) . .
N502 C019 C056 C035 -0.7(4) . .
C074 C019 C056 C035 -179.2(4) . .
C041 C035 C056 C019 0.9(5) . .
C026 N601 C058 C067 1.7(5) . .
C026 N601 C058 C048 -175.0(4) . .
N500 C048 C058 N601 157.8(4) . .
C071 C048 C058 N601 -21.7(8) . .
N500 C048 C058 C067 -18.1(7) . .
C071 C048 C058 C067 162.4(5) . .
C075 C057 C059 C044 1.6(7) . .
C037 C044 C059 C057 -0.8(6) . .
C036 C044 C059 C057 -176.5(4) . .
C012 O4 C060 C073 172.3(4) . .
C033 C051 C061 C024 0.3(5) . .
N600 C024 C061 C051 -0.7(5) . .
C023 C024 C061 C051 171.5(5) . .
N501 C027 C062 C033 -4.1(7) . 2_545
C030 C027 C062 C033 173.2(4) . 2_545
C044 C037 C063 C075 -0.2(7) . .
C052 N503 C064 C053 1.4(5) . .
C052 N503 C064 C045 -174.7(4) . .
C050 C053 C064 N503 -2.0(5) . .
C050 C053 C064 C045 173.4(4) . .
N500 C045 C064 N503 25.2(6) 2_666 .
C017 C045 C064 N503 -151.7(5) 2_666 .
N500 C045 C064 C053 -149.9(5) 2_666 .
C017 C045 C064 C053 33.2(8) 2_666 .
C045 C017 C065 C083 123.9(5) 2_666 .
C071 C017 C065 C083 -63.0(7) . .
C045 C017 C065 C066 -50.7(6) 2_666 .
C071 C017 C065 C066 122.5(5) . .
C083 C065 C066 C084 -2.5(8) . .
C017 C065 C066 C084 172.3(5) . .
N601 C058 C067 C039 -1.4(5) . .
C048 C058 C067 C039 175.1(4) . .
N601 C058 C067 C082 173.3(4) . .
C048 C058 C067 C082 -10.3(8) . .
C026 C039 C067 C058 0.6(5) . .
C034 C039 C067 C058 -175.6(4) . .
C026 C039 C067 C082 -174.5(4) . .
C034 C039 C067 C082 9.3(7) . .
C034 C043 C068 C076 -0.7(7) . .
C080 O501 C069 O500 -2.4(7) . .
C080 O501 C069 C071 -179.6(4) . .
C054 C047 C070 C025 -0.9(7) . .
C022 C025 C070 C047 0.4(6) . .
N500 C048 C071 C017 1.1(5) . .
C058 C048 C071 C017 -179.4(5) . .
N500 C048 C071 C069 -175.1(4) . .
C058 C048 C071 C069 4.5(8) . .
C045 C017 C071 C048 -1.9(5) 2_666 .
C065 C017 C071 C048 -175.8(4) . .
C045 C017 C071 C069 174.0(4) 2_666 .
C065 C017 C071 C069 0.1(8) . .
O500 C069 C071 C048 13.1(8) . .
O501 C069 C071 C048 -169.8(4) . .
O500 C069 C071 C017 -162.2(5) . .
O501 C069 C071 C017 14.9(7) . .
N503 C052 C074 C019 4.2(6) . .
C050 C052 C074 C019 -174.0(4) . .
N502 C019 C074 C052 2.9(6) . .
C056 C019 C074 C052 -178.7(4) . .
C037 C063 C075 C057 1.1(7) . .
C059 C057 C075 C063 -1.7(7) . .
C077 C072 C076 C068 -2.3(7) . .
C043 C068 C076 C072 1.2(7) . .
C043 C034 C077 C072 -2.3(7) . .
C039 C034 C077 C072 -178.4(4) . .
C076 C072 C077 C034 2.9(7) . .
C055 O2 C079 C086 166.8(4) . .
C069 O501 C080 C088 172.7(5) . .
C087 O21 C082 O20 3.4(7) . .
C087 O21 C082 C067 -174.3(5) . .
C058 C067 C082 O20 50.5(7) . .
C039 C067 C082 O20 -135.6(5) . .
C058 C067 C082 O21 -131.7(5) . .
C039 C067 C082 O21 42.2(6) . .
C085 C081 C083 C065 0.2(9) . .
C066 C065 C083 C081 1.7(8) . .
C017 C065 C083 C081 -172.9(5) . .
C065 C066 C084 C085 1.5(9) . .
C066 C084 C085 C081 0.5(9) . .
C083 C081 C085 C084 -1.4(10) . .
C082 O21 C087 C089 89.5(6) . .
