#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:51:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180319 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/33/7153303.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_7153303
loop_
_publ_author_name
'Samankumara, Lalith P.'
'Zeller, Matthias'
'Krause, Jeanette A.'
'Brückner, Christian'
_publ_section_title
;
 Syntheses, structures, modification, and optical properties of
 meso-tetraaryl-2,3-dimethoxychlorin, and two isomeric
 meso-tetraaryl-2,3,12,13-tetrahydroxybacteriochlorins.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1951
_journal_page_last               1965
_journal_paper_doi               10.1039/b924539a
_journal_volume                  8
_journal_year                    2010
_chemical_formula_moiety         'C60 H66 N4 O16, 4(C H2 Cl2)'
_chemical_formula_sum            'C64 H74 Cl8 N4 O16'
_chemical_formula_weight         1438.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                108.550(3)
_cell_angle_beta                 111.400(2)
_cell_angle_gamma                95.110(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8723(15)
_cell_length_b                   12.237(3)
_cell_length_c                   14.380(2)
_cell_measurement_reflns_used    5103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.41
_cell_volume                     1642.5(5)
_computing_cell_refinement       'Apex2 v2008.2-4'
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16694
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0442P)²+1.5568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                6289
_reflns_number_total             8035
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b924539a.txt
_cod_data_source_block           7d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153303
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
C1 C 0.9857(2) 1.21494(17) 0.67893(16) 0.0148(4) Uani 1 1 d .
C2 C 0.9218(2) 1.25473(18) 0.75872(17) 0.0185(4) Uani 1 1 d .
H2 H 0.9893 1.2680 0.8329 0.022 Uiso 1 1 calc R
C3 C 0.8058(2) 1.14631(17) 0.71947(17) 0.0169(4) Uani 1 1 d .
H3 H 0.8011 1.1262 0.7805 0.020 Uiso 1 1 calc R
C4 C 0.8457(2) 1.05109(17) 0.64611(16) 0.0153(4) Uani 1 1 d .
C5 C 0.7842(2) 0.93186(17) 0.61018(16) 0.0146(4) Uani 1 1 d .
C6 C 0.7945(2) 0.83800(17) 0.52890(16) 0.0151(4) Uani 1 1 d .
C7 C 0.7236(2) 0.71776(18) 0.48552(17) 0.0177(4) Uani 1 1 d .
H7 H 0.6641 0.6854 0.5097 0.021 Uiso 1 1 calc R
C8 C 0.7555(2) 0.65603(18) 0.40267(17) 0.0179(4) Uani 1 1 d .
H8 H 0.7199 0.5742 0.3584 0.021 Uiso 1 1 calc R
C9 C 0.8510(2) 0.73576(17) 0.39459(16) 0.0154(4) Uani 1 1 d .
C10 C 0.9141(2) 0.70749(17) 0.32335(16) 0.0148(4) Uani 1 1 d .
C11 C 0.8969(3) 1.4379(2) 0.8630(2) 0.0436(8) Uani 1 1 d .
H11A H 0.8539 1.3958 0.8950 0.065 Uiso 1 1 calc R
H11B H 0.8566 1.5052 0.8570 0.065 Uiso 1 1 calc R
H11C H 0.9945 1.4667 0.9089 0.065 Uiso 1 1 calc R
C12 C 0.5984(2) 1.2058(2) 0.7079(2) 0.0265(5) Uani 1 1 d .
H12A H 0.5910 1.1606 0.7517 0.040 Uiso 1 1 calc R
H12B H 0.5075 1.2005 0.6557 0.040 Uiso 1 1 calc R
H12C H 0.6422 1.2890 0.7548 0.040 Uiso 1 1 calc R
C13 C 0.7049(2) 0.89905(17) 0.66779(16) 0.0156(4) Uani 1 1 d .
C14 C 0.5692(2) 0.90423(17) 0.64040(16) 0.0163(4) Uani 1 1 d .
H14 H 0.5215 0.9249 0.5809 0.020 Uiso 1 1 calc R
C15 C 0.5040(2) 0.87879(17) 0.70138(16) 0.0154(4) Uani 1 1 d .
C16 C 0.5739(2) 0.84620(17) 0.78740(16) 0.0159(4) Uani 1 1 d .
C17 C 0.7091(2) 0.83899(18) 0.81358(16) 0.0171(4) Uani 1 1 d .
C18 C 0.7747(2) 0.86602(18) 0.75369(17) 0.0170(4) Uani 1 1 d .
H18 H 0.8669 0.8620 0.7713 0.020 Uiso 1 1 calc R
C19 C 0.2942(2) 0.9117(2) 0.59607(19) 0.0252(5) Uani 1 1 d .
H19A H 0.3347 0.9919 0.6064 0.038 Uiso 1 1 calc R
H19B H 0.2014 0.9079 0.5911 0.038 Uiso 1 1 calc R
H19C H 0.2919 0.8547 0.5294 0.038 Uiso 1 1 calc R
C20 C 0.4458(3) 0.7019(2) 0.8100(2) 0.0296(5) Uani 1 1 d .
H20A H 0.3626 0.6832 0.7446 0.044 Uiso 1 1 calc R
H20B H 0.4229 0.6859 0.8651 0.044 Uiso 1 1 calc R
H20C H 0.5071 0.6528 0.7931 0.044 Uiso 1 1 calc R
C21 C 0.9048(2) 0.7976(3) 0.9281(2) 0.0319(6) Uani 1 1 d .
H21A H 0.9133 0.7396 0.8669 0.048 Uiso 1 1 calc R
H21B H 0.9343 0.7724 0.9895 0.048 Uiso 1 1 calc R
H21C H 0.9619 0.8752 0.9483 0.048 Uiso 1 1 calc R
C22 C 0.8651(2) 0.58273(17) 0.24085(17) 0.0161(4) Uani 1 1 d .
C23 C 0.9068(2) 0.48923(18) 0.26976(17) 0.0177(4) Uani 1 1 d .
H23 H 0.9602 0.5028 0.3431 0.021 Uiso 1 1 calc R
C24 C 0.8701(2) 0.37600(18) 0.19076(18) 0.0179(4) Uani 1 1 d .
C25 C 0.7914(2) 0.35471(18) 0.08277(17) 0.0184(4) Uani 1 1 d .
C26 C 0.7406(2) 0.44717(18) 0.05613(16) 0.0172(4) Uani 1 1 d .
C27 C 0.7790(2) 0.56098(18) 0.13490(17) 0.0166(4) Uani 1 1 d .
H27 H 0.7462 0.6237 0.1160 0.020 Uiso 1 1 calc R
C28 C 0.9681(3) 0.2938(2) 0.3232(2) 0.0311(5) Uani 1 1 d .
H28A H 1.0582 0.3478 0.3596 0.047 Uiso 1 1 calc R
H28B H 0.9766 0.2165 0.3280 0.047 Uiso 1 1 calc R
H28C H 0.9100 0.3267 0.3581 0.047 Uiso 1 1 calc R
C29 C 0.7087(3) 0.1418(2) 0.0006(2) 0.0298(5) Uani 1 1 d .
H29A H 0.7806 0.1103 0.0408 0.045 Uiso 1 1 calc R
H29B H 0.6587 0.0840 -0.0735 0.045 Uiso 1 1 calc R
H29C H 0.6463 0.1570 0.0356 0.045 Uiso 1 1 calc R
C30 C 0.6054(2) 0.5098(2) -0.08157(19) 0.0253(5) Uani 1 1 d .
H30A H 0.5550 0.5456 -0.0402 0.038 Uiso 1 1 calc R
H30B H 0.5451 0.4770 -0.1587 0.038 Uiso 1 1 calc R
H30C H 0.6822 0.5703 -0.0677 0.038 Uiso 1 1 calc R
C31 C 0.6517(3) 0.3930(2) 0.5641(2) 0.0358(6) Uani 1 1 d .
H31A H 0.6966 0.3514 0.6112 0.043 Uiso 1 1 calc R
H31B H 0.5604 0.3426 0.5124 0.043 Uiso 1 1 calc R
C32 C 0.6845(2) 0.9327(2) 0.11572(19) 0.0257(5) Uani 1 1 d .
H32A H 0.6529 0.9104 0.0369 0.031 Uiso 1 1 calc R
H32B H 0.6535 1.0048 0.1440 0.031 Uiso 1 1 calc R
Cl1 Cl 0.74691(7) 0.41350(6) 0.49280(5) 0.03644(16) Uani 1 1 d .
Cl2 Cl 0.63479(9) 0.52998(7) 0.64394(6) 0.0489(2) Uani 1 1 d .
Cl3 Cl 0.61207(8) 0.81616(6) 0.14116(7) 0.0462(2) Uani 1 1 d .
Cl4 Cl 0.86324(7) 0.96409(6) 0.17651(6) 0.04048(17) Uani 1 1 d .
N1 N 0.93963(17) 1.09723(14) 0.61845(13) 0.0145(3) Uani 1 1 d .
N2 N 0.87185(17) 0.84500(14) 0.47238(14) 0.0154(3) Uani 1 1 d .
H2A H 0.9268 0.9101 0.4844 0.018 Uiso 1 1 calc R
O1 O 0.87617(17) 1.35943(13) 0.75866(14) 0.0263(4) Uani 1 1 d .
O2 O 0.67773(15) 1.15826(13) 0.65170(12) 0.0201(3) Uani 1 1 d .
O3 O 0.37351(15) 0.88352(14) 0.68543(12) 0.0201(3) Uani 1 1 d .
O4 O 0.51111(15) 0.82414(13) 0.84972(12) 0.0202(3) Uani 1 1 d .
O5 O 0.76610(15) 0.80558(15) 0.89843(13) 0.0243(3) Uani 1 1 d .
O6 O 0.90923(17) 0.28005(13) 0.21267(13) 0.0232(3) Uani 1 1 d .
O7 O 0.76756(18) 0.24953(13) -0.00115(13) 0.0270(4) Uani 1 1 d .
O8 O 0.65460(16) 0.41726(13) -0.04965(12) 0.0216(3) Uani 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'
Cl Cl 0.1484 0.1585 '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 C1 C10 126.06(18) . 2_776
N1 C1 C2 111.86(16) . .
C10 C1 C2 121.95(17) 2_776 .
O1 C2 C1 112.02(16) . .
O1 C2 C3 113.24(17) . .
C1 C2 C3 102.58(16) . .
O1 C2 H2 109.6 . .
C1 C2 H2 109.6 . .
C3 C2 H2 109.6 . .
O2 C3 C4 105.79(16) . .
O2 C3 C2 112.50(16) . .
C4 C3 C2 101.43(16) . .
O2 C3 H3 112.2 . .
C4 C3 H3 112.2 . .
C2 C3 H3 112.2 . .
N1 C4 C5 126.64(18) . .
N1 C4 C3 112.39(17) . .
C5 C4 C3 120.90(18) . .
C4 C5 C6 126.31(18) . .
C4 C5 C13 117.21(17) . .
C6 C5 C13 116.39(17) . .
N2 C6 C5 126.80(18) . .
N2 C6 C7 106.38(17) . .
C5 C6 C7 126.79(18) . .
C8 C7 C6 108.48(18) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
C7 C8 C9 108.16(18) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
N2 C9 C10 126.98(18) . .
N2 C9 C8 106.44(17) . .
C10 C9 C8 126.55(18) . .
C1 C10 C9 125.91(18) 2_776 .
C1 C10 C22 118.12(17) 2_776 .
C9 C10 C22 115.94(17) . .
O1 C11 H11A 109.5 . .
O1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O2 C12 H12A 109.5 . .
O2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 120.54(18) . .
C14 C13 C5 122.51(18) . .
C18 C13 C5 116.93(18) . .
C13 C14 C15 119.39(19) . .
C13 C14 H14 120.3 . .
C15 C14 H14 120.3 . .
O3 C15 C16 114.45(17) . .
O3 C15 C14 125.52(18) . .
C16 C15 C14 120.03(18) . .
O4 C16 C15 120.22(18) . .
O4 C16 C17 119.21(18) . .
C15 C16 C17 120.53(18) . .
O5 C17 C18 125.42(19) . .
O5 C17 C16 115.17(18) . .
C18 C17 C16 119.41(19) . .
C17 C18 C13 120.08(19) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
O3 C19 H19A 109.5 . .
O3 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O3 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O5 C21 H21A 109.5 . .
O5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C27 C22 C23 119.85(18) . .
C27 C22 C10 119.60(18) . .
C23 C22 C10 120.54(18) . .
C24 C23 C22 119.8(2) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
O6 C24 C23 123.19(19) . .
O6 C24 C25 116.06(18) . .
C23 C24 C25 120.74(19) . .
O7 C25 C24 123.70(19) . .
O7 C25 C26 117.40(19) . .
C24 C25 C26 118.76(18) . .
O8 C26 C27 124.12(19) . .
O8 C26 C25 115.57(18) . .
C27 C26 C25 120.31(19) . .
C22 C27 C26 120.14(19) . .
C22 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
O6 C28 H28A 109.5 . .
O6 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O6 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O7 C29 H29A 109.5 . .
O7 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O7 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 C30 H30A 109.5 . .
O8 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O8 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Cl1 C31 Cl2 111.62(14) . .
Cl1 C31 H31A 109.3 . .
Cl2 C31 H31A 109.3 . .
Cl1 C31 H31B 109.3 . .
Cl2 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
Cl4 C32 Cl3 111.46(13) . .
Cl4 C32 H32A 109.3 . .
Cl3 C32 H32A 109.3 . .
Cl4 C32 H32B 109.3 . .
Cl3 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C1 N1 C4 108.85(16) . .
C9 N2 C6 110.50(16) . .
C9 N2 H2A 124.7 . .
C6 N2 H2A 124.7 . .
C2 O1 C11 113.3(2) . .
C12 O2 C3 113.96(17) . .
C15 O3 C19 117.49(16) . .
C16 O4 C20 111.90(16) . .
C17 O5 C21 116.90(17) . .
C24 O6 C28 117.11(17) . .
C25 O7 C29 119.03(17) . .
C26 O8 C30 117.52(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.356(3) .
C1 C10 1.397(3) 2_776
C1 C2 1.524(3) .
C2 O1 1.415(3) .
C2 C3 1.542(3) .
C2 H2 1.0000 .
C3 O2 1.431(3) .
C3 C4 1.517(3) .
C3 H3 1.0000 .
C4 N1 1.362(3) .
C4 C5 1.392(3) .
C5 C6 1.401(3) .
C5 C13 1.503(3) .
C6 N2 1.380(2) .
C6 C7 1.418(3) .
C7 C8 1.373(3) .
C7 H7 0.9500 .
C8 C9 1.422(3) .
C8 H8 0.9500 .
C9 N2 1.378(2) .
C9 C10 1.404(3) .
C10 C1 1.397(3) 2_776
C10 C22 1.504(3) .
C11 O1 1.422(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 O2 1.426(3) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.394(3) .
C13 C18 1.398(3) .
C14 C15 1.398(3) .
C14 H14 0.9500 .
C15 O3 1.362(2) .
C15 C16 1.396(3) .
C16 O4 1.382(2) .
C16 C17 1.397(3) .
C17 O5 1.360(2) .
C17 C18 1.395(3) .
C18 H18 0.9500 .
C19 O3 1.429(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O4 1.428(3) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 O5 1.432(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C27 1.387(3) .
C22 C23 1.395(3) .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 O6 1.373(2) .
C24 C25 1.395(3) .
C25 O7 1.380(2) .
C25 C26 1.402(3) .
C26 O8 1.367(2) .
C26 C27 1.394(3) .
C27 H27 0.9500 .
C28 O6 1.426(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 O7 1.425(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O8 1.428(3) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 Cl1 1.754(3) .
C31 Cl2 1.774(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 Cl4 1.761(2) .
C32 Cl3 1.770(2) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
N2 H2A 0.8800 .
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
N1 C1 C2 O1 -133.61(18) . .
C10 C1 C2 O1 50.3(3) 2_776 .
N1 C1 C2 C3 -11.9(2) . .
C10 C1 C2 C3 172.06(18) 2_776 .
O1 C2 C3 O2 23.9(2) . .
C1 C2 C3 O2 -97.03(19) . .
O1 C2 C3 C4 136.49(17) . .
C1 C2 C3 C4 15.6(2) . .
O2 C3 C4 N1 101.24(19) . .
C2 C3 C4 N1 -16.3(2) . .
O2 C3 C4 C5 -75.9(2) . .
C2 C3 C4 C5 166.48(18) . .
N1 C4 C5 C6 -8.3(3) . .
C3 C4 C5 C6 168.44(19) . .
N1 C4 C5 C13 168.10(19) . .
C3 C4 C5 C13 -15.1(3) . .
C4 C5 C6 N2 3.0(3) . .
C13 C5 C6 N2 -173.49(19) . .
C4 C5 C6 C7 -174.4(2) . .
C13 C5 C6 C7 9.1(3) . .
N2 C6 C7 C8 -1.9(2) . .
C5 C6 C7 C8 175.9(2) . .
C6 C7 C8 C9 1.9(2) . .
C7 C8 C9 N2 -1.2(2) . .
C7 C8 C9 C10 177.1(2) . .
N2 C9 C10 C1 2.5(3) . 2_776
C8 C9 C10 C1 -175.5(2) . 2_776
N2 C9 C10 C22 -175.81(19) . .
C8 C9 C10 C22 6.2(3) . .
C4 C5 C13 C14 85.5(2) . .
C6 C5 C13 C14 -97.7(2) . .
C4 C5 C13 C18 -92.5(2) . .
C6 C5 C13 C18 84.3(2) . .
C18 C13 C14 C15 1.5(3) . .
C5 C13 C14 C15 -176.44(18) . .
C13 C14 C15 O3 178.16(19) . .
C13 C14 C15 C16 -1.3(3) . .
O3 C15 C16 O4 -1.3(3) . .
C14 C15 C16 O4 178.22(17) . .
O3 C15 C16 C17 -179.34(18) . .
C14 C15 C16 C17 0.2(3) . .
O4 C16 C17 O5 2.4(3) . .
C15 C16 C17 O5 -179.56(18) . .
O4 C16 C17 C18 -177.33(18) . .
C15 C16 C17 C18 0.7(3) . .
O5 C17 C18 C13 179.81(19) . .
C16 C17 C18 C13 -0.5(3) . .
C14 C13 C18 C17 -0.6(3) . .
C5 C13 C18 C17 177.45(18) . .
C1 C10 C22 C27 -75.0(2) 2_776 .
C9 C10 C22 C27 103.5(2) . .
C1 C10 C22 C23 104.2(2) 2_776 .
C9 C10 C22 C23 -77.4(2) . .
C27 C22 C23 C24 4.7(3) . .
C10 C22 C23 C24 -174.47(18) . .
C22 C23 C24 O6 178.85(19) . .
C22 C23 C24 C25 -0.2(3) . .
O6 C24 C25 O7 -8.7(3) . .
C23 C24 C25 O7 170.43(19) . .
O6 C24 C25 C26 175.73(18) . .
C23 C24 C25 C26 -5.2(3) . .
O7 C25 C26 O8 9.7(3) . .
C24 C25 C26 O8 -174.41(18) . .
O7 C25 C26 C27 -169.77(18) . .
C24 C25 C26 C27 6.1(3) . .
C23 C22 C27 C26 -3.7(3) . .
C10 C22 C27 C26 175.42(18) . .
O8 C26 C27 C22 178.86(18) . .
C25 C26 C27 C22 -1.7(3) . .
C10 C1 N1 C4 177.80(19) 2_776 .
C2 C1 N1 C4 1.9(2) . .
C5 C4 N1 C1 -173.4(2) . .
C3 C4 N1 C1 9.6(2) . .
C10 C9 N2 C6 -178.29(19) . .
C8 C9 N2 C6 0.0(2) . .
C5 C6 N2 C9 -176.69(19) . .
C7 C6 N2 C9 1.1(2) . .
C1 C2 O1 C11 -142.52(19) . .
C3 C2 O1 C11 102.1(2) . .
C4 C3 O2 C12 156.37(17) . .
C2 C3 O2 C12 -93.8(2) . .
C16 C15 O3 C19 -177.58(18) . .
C14 C15 O3 C19 2.9(3) . .
C15 C16 O4 C20 91.7(2) . .
C17 C16 O4 C20 -90.2(2) . .
C18 C17 O5 C21 -0.1(3) . .
C16 C17 O5 C21 -179.8(2) . .
C23 C24 O6 C28 12.0(3) . .
C25 C24 O6 C28 -169.0(2) . .
C24 C25 O7 C29 56.3(3) . .
C26 C25 O7 C29 -128.1(2) . .
C27 C26 O8 C30 2.4(3) . .
C25 C26 O8 C30 -177.10(18) . .
