#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:23:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179058 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302045.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_4302045
loop_
_publ_author_name
'P. Bhyrappa'
'C. Arunkumar'
'B. Varghese'
_publ_contact_author_address
'Dept. of Chem., Indian Institute of Technology Madras, Chennai 600 036, India'
_publ_contact_author_email       pbhyrappa@hotmail.com
_publ_contact_author_fax         091-44-2257-0509
_publ_contact_author_name        'P. Bhyrappa'
_publ_contact_author_phone       091-44-2257-4222
_publ_section_title
;
Influence of Mixed Substituents on the Macrocyclic Ring Distortions of Free
Base Porphyrins and Their Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3954
_journal_page_last               3965
_journal_paper_doi               10.1021/ic801618m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         '2(C68 H42 Br4 N4), 4(C4 H8 O), 3(CH4 O)'
_chemical_formula_sum            'C155 H128 Br8 N8 O7'
_chemical_formula_weight         2853.93
_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                113.3310(10)
_cell_angle_beta                 94.8680(10)
_cell_angle_gamma                107.2520(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1059(3)
_cell_length_b                   16.1824(3)
_cell_length_c                   17.7714(4)
_cell_measurement_reflns_used    7608
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     3215.99(13)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP32 (Farrugia, 1997) & Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.5701
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.335
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11177
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0644
_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)+(0.1008P)²+11.1332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                8160
_reflns_number_total             11177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801618m_si_003_4.cif
_cod_data_source_block           H2TPP(Ph)4Br4.2THF.1.5CH3OH
_cod_original_cell_volume        3215.98(12)
_cod_database_code               4302045
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3950(4) 0.8625(4) 0.6213(3) 0.0233(12) Uani 1 1 d . C .
C2 C 0.2962(5) 0.7898(4) 0.5579(4) 0.0309(13) Uani 1 1 d . C .
C3 C 0.2686(5) 0.7128(4) 0.5744(4) 0.0348(15) Uani 1 1 d . . .
C4 C 0.3508(4) 0.7343(4) 0.6458(4) 0.0277(13) Uani 1 1 d . C .
C5 C 0.3554(4) 0.6767(4) 0.6866(4) 0.0275(13) Uani 1 1 d . . .
C6 C 0.4552(4) 0.6883(4) 0.7352(4) 0.0261(12) Uani 1 1 d . C .
C7 C 0.4678(4) 0.6618(4) 0.8033(4) 0.0252(12) Uani 1 1 d . . .
C8 C 0.5786(4) 0.6771(4) 0.8245(4) 0.0237(12) Uani 1 1 d . C .
C9 C 0.6321(4) 0.7107(4) 0.7687(4) 0.0242(12) Uani 1 1 d . . .
C10 C 0.7400(4) 0.7251(4) 0.7575(4) 0.0266(12) Uani 1 1 d . C .
C11 C 0.7879(4) 0.7843(4) 0.7188(3) 0.0245(12) Uani 1 1 d . . .
C12 C 0.8720(4) 0.7779(4) 0.6717(4) 0.0287(13) Uani 1 1 d . C .
C13 C 0.8976(4) 0.8542(4) 0.6531(4) 0.0266(12) Uani 1 1 d . . .
C14 C 0.8307(4) 0.9090(4) 0.6895(3) 0.0227(11) Uani 1 1 d . C .
C15 C 0.8342(4) 0.9994(4) 0.6954(3) 0.0220(11) Uani 1 1 d . . .
C16 C 0.7405(4) 1.0257(4) 0.7036(4) 0.0245(12) Uani 1 1 d . C .
C17 C 0.7339(4) 1.1202(4) 0.7388(4) 0.0253(12) Uani 1 1 d . . .
C18 C 0.6247(4) 1.1091(4) 0.7222(4) 0.0243(12) Uani 1 1 d . C .
C19 C 0.5624(4) 1.0079(4) 0.6771(4) 0.0247(12) Uani 1 1 d . . .
C20 C 0.4497(4) 0.9592(4) 0.6362(4) 0.0244(12) Uani 1 1 d . C .
C63 C 0.3924(4) 1.0101(4) 0.6062(4) 0.0248(12) Uani 1 1 d . . .
C68 C 0.2849(4) 1.0007(4) 0.6111(4) 0.0298(13) Uani 1 1 d . C .
H68 H 0.2482 0.9637 0.6362 0.036 Uiso 1 1 calc R . .
C67 C 0.2314(5) 1.0460(4) 0.5789(4) 0.0349(14) Uani 1 1 d . . .
H67 H 0.1593 1.0394 0.5827 0.042 Uiso 1 1 calc R C .
C66 C 0.2843(5) 1.1006(5) 0.5414(4) 0.0395(15) Uani 1 1 d . C .
H66 H 0.2477 1.1296 0.5186 0.047 Uiso 1 1 calc R . .
C65 C 0.3925(5) 1.1122(5) 0.5376(4) 0.0379(15) Uani 1 1 d . . .
H65 H 0.4290 1.1502 0.5132 0.045 Uiso 1 1 calc R C .
C64 C 0.4463(5) 1.0681(4) 0.5696(4) 0.0290(13) Uani 1 1 d . C .
H64 H 0.5191 1.0767 0.5670 0.035 Uiso 1 1 calc R . .
C21 C 0.2552(4) 0.5961(4) 0.6763(4) 0.0304(13) Uani 1 1 d . C .
C22 C 0.2554(5) 0.5013(5) 0.6423(5) 0.0449(17) Uani 1 1 d . . .
H22 H 0.3186 0.4903 0.6287 0.054 Uiso 1 1 calc R C .
C23 C 0.1639(6) 0.4261(5) 0.6295(6) 0.059(2) Uani 1 1 d . C .
H23 H 0.1651 0.3639 0.6071 0.071 Uiso 1 1 calc R . .
C24 C 0.0696(6) 0.4404(5) 0.6489(5) 0.054(2) Uani 1 1 d . . .
H24 H 0.0074 0.3884 0.6401 0.064 Uiso 1 1 calc R C .
C25 C 0.0677(5) 0.5317(5) 0.6813(5) 0.0496(19) Uani 1 1 d . C .
H25 H 0.0035 0.5414 0.6939 0.059 Uiso 1 1 calc R . .
C26 C 0.1593(5) 0.6094(5) 0.6956(5) 0.0426(17) Uani 1 1 d . . .
H26 H 0.1568 0.6712 0.7183 0.051 Uiso 1 1 calc R C .
C27 C 0.3861(4) 0.6440(4) 0.8525(4) 0.0301(13) Uani 1 1 d . C .
C28 C 0.3269(5) 0.5522(5) 0.8429(5) 0.0491(19) Uani 1 1 d . . .
H28 H 0.3369 0.4989 0.8028 0.059 Uiso 1 1 calc R C .
C29 C 0.2536(6) 0.5390(7) 0.8921(6) 0.065(2) Uani 1 1 d . C .
H29 H 0.2154 0.4769 0.8849 0.078 Uiso 1 1 calc R . .
C30 C 0.2363(6) 0.6137(8) 0.9499(6) 0.073(3) Uani 1 1 d . . .
H30 H 0.1860 0.6038 0.9822 0.088 Uiso 1 1 calc R C .
C31 C 0.2944(7) 0.7064(8) 0.9611(6) 0.073(3) Uani 1 1 d . C .
H31 H 0.2840 0.7591 1.0016 0.087 Uiso 1 1 calc R . .
C32 C 0.3692(6) 0.7201(6) 0.9109(5) 0.0545(19) Uani 1 1 d . . .
H32 H 0.4072 0.7821 0.9179 0.065 Uiso 1 1 calc R C .
C33 C 0.6334(4) 0.6736(4) 0.8988(4) 0.0247(12) Uani 1 1 d . . .
C34 C 0.5973(4) 0.5924(4) 0.9130(4) 0.0302(13) Uani 1 1 d . C .
H34 H 0.5359 0.5399 0.8760 0.036 Uiso 1 1 calc R . .
C35 C 0.6508(5) 0.5878(5) 0.9811(4) 0.0357(14) Uani 1 1 d . . .
H35 H 0.6259 0.5325 0.9892 0.043 Uiso 1 1 calc R C .
C36 C 0.7420(5) 0.6665(5) 1.0370(4) 0.0377(15) Uani 1 1 d . C .
H36 H 0.7789 0.6644 1.0829 0.045 Uiso 1 1 calc R . .
C37 C 0.7765(5) 0.7465(5) 1.0240(4) 0.0381(15) Uani 1 1 d . . .
H37 H 0.8370 0.7994 1.0620 0.046 Uiso 1 1 calc R C .
C38 C 0.7245(4) 0.7516(4) 0.9560(4) 0.0305(13) Uani 1 1 d . C .
H38 H 0.7503 0.8072 0.9484 0.037 Uiso 1 1 calc R . .
C39 C 0.8088(4) 0.6817(4) 0.7877(4) 0.0272(12) Uani 1 1 d . . .
C40 C 0.7669(5) 0.5877(4) 0.7774(4) 0.0368(14) Uani 1 1 d . C .
H40 H 0.6942 0.5493 0.7493 0.044 Uiso 1 1 calc R . .
C41 C 0.8342(6) 0.5508(5) 0.8092(5) 0.0501(18) Uani 1 1 d . . .
H41 H 0.8062 0.4877 0.8024 0.060 Uiso 1 1 calc R C .
C42 C 0.9413(6) 0.6072(5) 0.8505(5) 0.0522(19) Uani 1 1 d . C .
H42 H 0.9853 0.5822 0.8718 0.063 Uiso 1 1 calc R . .
C43 C 0.9842(5) 0.7005(5) 0.8607(4) 0.0460(17) Uani 1 1 d . . .
H43 H 1.0574 0.7378 0.8880 0.055 Uiso 1 1 calc R C .
C44 C 0.9189(5) 0.7386(5) 0.8305(4) 0.0358(14) Uani 1 1 d . C .
H44 H 0.9477 0.8022 0.8385 0.043 Uiso 1 1 calc R . .
C45 C 0.9365(4) 1.0697(4) 0.6955(4) 0.0236(12) Uani 1 1 d . C .
C46 C 0.9335(5) 1.1185(4) 0.6468(4) 0.0313(13) Uani 1 1 d . . .
H46 H 0.8675 1.1049 0.6121 0.038 Uiso 1 1 calc R C .
C47 C 1.0288(5) 1.1875(5) 0.6498(4) 0.0392(15) Uani 1 1 d . C .
H47 H 1.0268 1.2198 0.6168 0.047 Uiso 1 1 calc R . .
C48 C 1.1263(5) 1.2082(5) 0.7013(4) 0.0421(16) Uani 1 1 d . . .
H48 H 1.1895 1.2561 0.7045 0.051 Uiso 1 1 calc R C .
C49 C 1.1308(5) 1.1589(5) 0.7476(4) 0.0399(16) Uani 1 1 d . C .
H49 H 1.1974 1.1718 0.7810 0.048 Uiso 1 1 calc R . .
C50 C 1.0366(4) 1.0898(4) 0.7451(4) 0.0302(13) Uani 1 1 d . . .
H50 H 1.0402 1.0565 0.7769 0.036 Uiso 1 1 calc R C .
C51 C 0.8261(4) 1.2091(4) 0.7990(4) 0.0260(12) Uani 1 1 d . C .
C52 C 0.8617(5) 1.2917(4) 0.7877(5) 0.0437(17) Uani 1 1 d . . .
H52 H 0.8271 1.2939 0.7410 0.052 Uiso 1 1 calc R C .
C53 C 0.9500(5) 1.3721(5) 0.8468(5) 0.054(2) Uani 1 1 d . C .
H53 H 0.9761 1.4268 0.8380 0.065 Uiso 1 1 calc R . .
C54 C 0.9982(5) 1.3710(5) 0.9171(5) 0.0481(18) Uani 1 1 d . . .
H54 H 1.0545 1.4260 0.9574 0.058 Uiso 1 1 calc R C .
C55 C 0.9642(5) 1.2899(5) 0.9286(4) 0.0460(17) Uani 1 1 d . C .
H55 H 0.9991 1.2886 0.9758 0.055 Uiso 1 1 calc R . .
C56 C 0.8780(5) 1.2091(5) 0.8704(4) 0.0361(14) Uani 1 1 d . . .
H56 H 0.8545 1.1542 0.8791 0.043 Uiso 1 1 calc R C .
C57 C 0.5759(4) 1.1842(4) 0.7606(4) 0.0260(12) Uani 1 1 d . . .
C58 C 0.5919(5) 1.2607(4) 0.7410(4) 0.0384(15) Uani 1 1 d . C .
H58 H 0.6342 1.2667 0.7027 0.046 Uiso 1 1 calc R . .
C59 C 0.5445(6) 1.3291(5) 0.7784(5) 0.0507(19) Uani 1 1 d . . .
H59 H 0.5530 1.3794 0.7636 0.061 Uiso 1 1 calc R C .
C60 C 0.4854(5) 1.3222(5) 0.8371(5) 0.0458(17) Uani 1 1 d . C .
H60 H 0.4551 1.3685 0.8631 0.055 Uiso 1 1 calc R . .
C61 C 0.4713(6) 1.2479(5) 0.8571(5) 0.0522(19) Uani 1 1 d . . .
H61 H 0.4306 1.2431 0.8966 0.063 Uiso 1 1 calc R C .
C62 C 0.5162(5) 1.1788(5) 0.8199(5) 0.0432(16) Uani 1 1 d . C .
H62 H 0.5061 1.1285 0.8348 0.052 Uiso 1 1 calc R . .
O1 O 0.5607(16) 0.7144(9) 0.5492(11) 0.115(4) Uiso 0.483(4) 1 d PD A 1
C69 C 0.6274(11) 0.6653(15) 0.5067(15) 0.115(4) Uiso 0.483(4) 1 d PD A 1
C70 C 0.5556(16) 0.5709(12) 0.4945(14) 0.115(4) Uiso 0.483(4) 1 d PD A 1
C71 C 0.4455(12) 0.5722(11) 0.4810(13) 0.115(4) Uiso 0.483(4) 1 d PD A 1
C72 C 0.4605(14) 0.6674(14) 0.4870(13) 0.115(4) Uiso 0.483(4) 1 d PD A 1
O1' O 0.5751(18) 0.7294(12) 0.5494(11) 0.139(5) Uiso 0.517(4) 1 d PD B 2
C69' C 0.4961(17) 0.6366(15) 0.5265(13) 0.139(5) Uiso 0.517(4) 1 d PD B 2
C70' C 0.4761(15) 0.6099(14) 0.4362(12) 0.139(5) Uiso 0.517(4) 1 d PD B 2
C71' C 0.585(2) 0.6529(17) 0.4242(12) 0.139(5) Uiso 0.517(4) 1 d PD B 2
C72' C 0.6556(12) 0.7004(17) 0.5087(16) 0.139(5) Uiso 0.517(4) 1 d PD B 2
C74 C 0.2540(18) 0.0148(17) 0.8321(14) 0.197(3) Uiso 1 1 d D . .
C75 C 0.3281(14) 0.0053(12) 0.8916(11) 0.197(3) Uiso 1 1 d D . .
C76 C 0.3048(17) -0.0922(14) 0.8834(14) 0.197(3) Uiso 1 1 d D . .
C77 C 0.1915(17) -0.1467(16) 0.8350(15) 0.197(3) Uiso 1 1 d D . .
C78 C 0.902(2) 0.013(2) 0.9831(19) 0.145(6) Uiso 0.50 1 d PD . .
N1 N 0.4262(3) 0.8241(3) 0.6708(3) 0.0234(10) Uani 1 1 d . . .
N2 N 0.5544(4) 0.7197(3) 0.7192(3) 0.0271(11) Uani 1 1 d . C .
H2 H 0.5670 0.7422 0.6831 0.032 Uiso 1 1 calc R . .
N3 N 0.7618(3) 0.8613(3) 0.7257(3) 0.0248(10) Uani 1 1 d . C .
N4 N 0.6354(3) 0.9619(3) 0.6719(3) 0.0268(11) Uani 1 1 d . C .
H4 H 0.6172 0.9003 0.6511 0.032 Uiso 1 1 calc R . .
Br1 Br 0.23599(6) 0.79067(5) 0.45829(4) 0.0457(2) Uani 1 1 d . . .
Br2 Br 0.1466(4) 0.5978(5) 0.5073(4) 0.0331(8) Uani 0.393(4) 1 d P C 1
Br2' Br 0.1678(4) 0.5912(4) 0.4971(3) 0.0838(14) Uani 0.607(4) 1 d P C 2
Br3 Br 0.91974(6) 0.67422(5) 0.62485(5) 0.0474(2) Uani 1 1 d . . .
Br4 Br 0.98398(5) 0.86967(5) 0.57806(4) 0.0385(2) Uani 1 1 d . C .
O3 O 0.1978(11) -0.0951(11) 0.7863(8) 0.197(3) Uiso 1 1 d D . .
O4 O 0.9747(17) 0.0248(15) 0.9282(13) 0.145(6) Uiso 0.50 1 d PD . .
O2 O 0.7173(7) 0.9697(7) 0.8769(6) 0.127(3) Uani 1 1 d D . .
C73' C 0.6050(9) 0.9623(15) 0.8800(13) 0.127(3) Uani 0.765(4) 1 d PD D 5
C73 C 0.611(3) 0.937(5) 0.821(3) 0.127(3) Uani 0.235(4) 1 d PD D 6
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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N1 C1 C20 122.9(5) . . ?
N1 C1 C2 108.2(4) . . ?
C20 C1 C2 128.8(5) . . ?
C3 C2 C1 107.0(5) . . ?
C3 C2 Br1 125.0(4) . . ?
C1 C2 Br1 126.7(4) . . ?
C2 C3 C4 107.4(5) . . ?
C2 C3 Br2' 122.8(5) . . ?
C4 C3 Br2' 127.3(4) . . ?
C2 C3 Br2 122.9(5) . . ?
C4 C3 Br2 129.5(5) . . ?
N1 C4 C5 123.1(5) . . ?
N1 C4 C3 108.7(5) . . ?
C5 C4 C3 128.1(5) . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 C21 120.3(5) . . ?
C6 C5 C21 117.1(5) . . ?
N2 C6 C5 123.7(5) . . ?
N2 C6 C7 108.8(4) . . ?
C5 C6 C7 127.3(5) . . ?
C8 C7 C6 106.0(5) . . ?
C8 C7 C27 126.2(5) . . ?
C6 C7 C27 126.5(5) . . ?
C7 C8 C9 107.6(5) . . ?
C7 C8 C33 125.5(5) . . ?
C9 C8 C33 126.3(4) . . ?
N2 C9 C10 122.7(5) . . ?
N2 C9 C8 107.2(4) . . ?
C10 C9 C8 129.8(5) . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 C39 121.4(5) . . ?
C11 C10 C39 117.5(5) . . ?
N3 C11 C10 122.3(5) . . ?
N3 C11 C12 109.2(5) . . ?
C10 C11 C12 128.4(5) . . ?
C13 C12 C11 107.1(5) . . ?
C13 C12 Br3 124.0(4) . . ?
C11 C12 Br3 127.8(4) . . ?
C12 C13 C14 107.1(5) . . ?
C12 C13 Br4 124.8(4) . . ?
C14 C13 Br4 127.2(4) . . ?
N3 C14 C15 122.2(5) . . ?
N3 C14 C13 108.4(4) . . ?
C15 C14 C13 129.2(5) . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 C45 120.8(5) . . ?
C16 C15 C45 118.5(5) . . ?
N4 C16 C15 124.2(5) . . ?
N4 C16 C17 106.3(4) . . ?
C15 C16 C17 129.3(5) . . ?
C18 C17 C16 107.8(5) . . ?
C18 C17 C51 126.7(5) . . ?
C16 C17 C51 124.0(5) . . ?
C17 C18 C19 107.5(5) . . ?
C17 C18 C57 126.8(5) . . ?
C19 C18 C57 124.2(4) . . ?
N4 C19 C20 123.2(5) . . ?
N4 C19 C18 106.7(4) . . ?
C20 C19 C18 129.9(5) . . ?
C19 C20 C1 120.6(5) . . ?
C19 C20 C63 118.3(5) . . ?
C1 C20 C63 121.0(5) . . ?
C68 C63 C64 118.4(5) . . ?
C68 C63 C20 121.9(5) . . ?
C64 C63 C20 119.7(5) . . ?
C63 C68 C67 120.6(5) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C66 C67 C68 120.4(6) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C66 C65 119.6(6) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C64 C65 C66 120.5(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C64 C63 120.5(5) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C26 C21 C22 118.0(5) . . ?
C26 C21 C5 122.8(6) . . ?
C22 C21 C5 119.1(5) . . ?
C23 C22 C21 120.3(7) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.0(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.0(7) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C32 C27 C28 118.2(6) . . ?
C32 C27 C7 118.9(6) . . ?
C28 C27 C7 122.9(6) . . ?
C29 C28 C27 121.0(8) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C30 C29 C28 121.2(8) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.2(8) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 119.7(9) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.7(7) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 118.0(5) . . ?
C34 C33 C8 121.4(5) . . ?
C38 C33 C8 120.6(5) . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.3(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 119.3(6) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 121.8(6) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 C44 119.2(5) . . ?
C40 C39 C10 121.8(5) . . ?
C44 C39 C10 119.0(5) . . ?
C39 C40 C41 119.7(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.7(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.0(6) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.1(6) . . ?
C43 C44 H44 119.9 . . ?
C39 C44 H44 119.9 . . ?
C50 C45 C46 118.8(5) . . ?
C50 C45 C15 121.1(5) . . ?
C46 C45 C15 120.1(5) . . ?
C47 C46 C45 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.2(6) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 120.5(6) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C52 C51 C56 118.6(5) . . ?
C52 C51 C17 123.1(5) . . ?
C56 C51 C17 118.3(5) . . ?
C51 C52 C53 119.7(6) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.6(6) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.1(7) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 120.7(6) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C58 C57 C62 118.9(5) . . ?
C58 C57 C18 122.1(5) . . ?
C62 C57 C18 119.0(5) . . ?
C57 C58 C59 120.1(6) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.7(6) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C62 121.2(7) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C57 C62 C61 120.2(6) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C69 O1 C72 101.4(3) . . ?
O1 C69 C70 94.4(2) . . ?
C71 C70 C69 104.76(19) . . ?
C70 C71 C72 105.00(19) . . ?
O1 C72 C71 94.6(2) . . ?
C72' O1' C69' 98.5(6) . . ?
O1' C69' C70' 94.1(2) . . ?
C71' C70' C69' 103.5(3) . . ?
C72' C71' C70' 103.7(3) . . ?
O1' C72' C71' 94.3(3) . . ?
C75 C74 O3 89.9(9) . . ?
C76 C75 C74 115.7(15) . . ?
C77 C76 C75 105.5(17) . . ?
O3 C77 C76 94.2(17) . . ?
C4 N1 C1 108.5(4) . . ?
C6 N2 C9 110.2(4) . . ?
C6 N2 H2 124.9 . . ?
C9 N2 H2 124.9 . . ?
C11 N3 C14 107.9(4) . . ?
C16 N4 C19 111.4(4) . . ?
C16 N4 H4 124.3 . . ?
C19 N4 H4 124.3 . . ?
C77 O3 C74 117.7(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.360(7) . ?
C1 C20 1.417(7) . ?
C1 C2 1.460(7) . ?
C2 C3 1.346(8) . ?
C2 Br1 1.883(5) . ?
C3 C4 1.444(8) . ?
C3 Br2' 1.875(7) . ?
C3 Br2 1.896(9) . ?
C4 N1 1.359(7) . ?
C4 C5 1.400(8) . ?
C5 C6 1.423(7) . ?
C5 C21 1.488(7) . ?
C6 N2 1.347(7) . ?
C6 C7 1.447(8) . ?
C7 C8 1.391(7) . ?
C7 C27 1.473(8) . ?
C8 C9 1.445(8) . ?
C8 C33 1.478(7) . ?
C9 N2 1.367(7) . ?
C9 C10 1.408(8) . ?
C10 C11 1.423(8) . ?
C10 C39 1.478(7) . ?
C11 N3 1.351(7) . ?
C11 C12 1.443(8) . ?
C12 C13 1.357(8) . ?
C12 Br3 1.872(6) . ?
C13 C14 1.441(8) . ?
C13 Br4 1.864(5) . ?
C14 N3 1.379(7) . ?
C14 C15 1.410(7) . ?
C15 C16 1.415(7) . ?
C15 C45 1.480(7) . ?
C16 N4 1.358(7) . ?
C16 C17 1.438(8) . ?
C17 C18 1.379(7) . ?
C17 C51 1.485(7) . ?
C18 C19 1.431(7) . ?
C18 C57 1.494(8) . ?
C19 N4 1.364(7) . ?
C19 C20 1.416(7) . ?
C20 C63 1.474(7) . ?
C63 C68 1.386(8) . ?
C63 C64 1.404(8) . ?
C68 C67 1.388(8) . ?
C68 H68 0.9300 . ?
C67 C66 1.374(9) . ?
C67 H67 0.9300 . ?
C66 C65 1.385(9) . ?
C66 H66 0.9300 . ?
C65 C64 1.372(8) . ?
C65 H65 0.9300 . ?
C64 H64 0.9300 . ?
C21 C26 1.386(9) . ?
C21 C22 1.409(9) . ?
C22 C23 1.356(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.354(10) . ?
C27 C28 1.390(9) . ?
C28 C29 1.378(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.336(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.408(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.389(8) . ?
C33 C38 1.391(8) . ?
C34 C35 1.385(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.357(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.381(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.384(8) . ?
C39 C44 1.407(8) . ?
C40 C41 1.397(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C50 1.388(8) . ?
C45 C46 1.389(8) . ?
C46 C47 1.387(8) . ?
C46 H46 0.9300 . ?
C47 C48 1.373(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.364(10) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(8) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 C52 1.380(8) . ?
C51 C56 1.387(8) . ?
C52 C53 1.398(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.360(11) . ?
C53 H53 0.9300 . ?
C54 C55 1.359(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.378(8) . ?
C57 C62 1.378(9) . ?
C58 C59 1.396(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.371(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.350(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.380(10) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
O1 C69 1.419(3) . ?
O1 C72 1.422(3) . ?
C69 C70 1.456(4) . ?
C70 C71 1.451(3) . ?
C71 C72 1.452(4) . ?
O1' C72' 1.418(3) . ?
O1' C69' 1.420(3) . ?
C69' C70' 1.465(4) . ?
C70' C71' 1.463(4) . ?
C71' C72' 1.461(4) . ?
C74 C75 1.46(3) . ?
C74 O3 1.53(2) . ?
C75 C76 1.46(3) . ?
C76 C77 1.46(3) . ?
C77 O3 1.41(2) . ?
C78 O4 1.449(3) . ?
N2 H2 0.8600 . ?
N4 H4 0.8600 . ?
O2 C73' 1.450(3) . ?
O2 C73 1.451(3) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 3.1(7) . . . . ?
C20 C1 C2 C3 -173.1(6) . . . . ?
N1 C1 C2 Br1 -164.4(4) . . . . ?
C20 C1 C2 Br1 19.4(9) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
Br1 C2 C3 C4 165.9(5) . . . . ?
C1 C2 C3 Br2' -165.4(5) . . . . ?
Br1 C2 C3 Br2' 2.4(9) . . . . ?
C1 C2 C3 Br2 -178.6(5) . . . . ?
Br1 C2 C3 Br2 -10.8(9) . . . . ?
C2 C3 C4 N1 0.1(7) . . . . ?
Br2' C3 C4 N1 162.7(5) . . . . ?
Br2 C3 C4 N1 176.5(5) . . . . ?
C2 C3 C4 C5 178.6(6) . . . . ?
Br2' C3 C4 C5 -18.9(10) . . . . ?
Br2 C3 C4 C5 -5.1(11) . . . . ?
N1 C4 C5 C6 -24.3(9) . . . . ?
C3 C4 C5 C6 157.5(6) . . . . ?
N1 C4 C5 C21 159.3(6) . . . . ?
C3 C4 C5 C21 -18.9(10) . . . . ?
C4 C5 C6 N2 -30.3(9) . . . . ?
C21 C5 C6 N2 146.2(6) . . . . ?
C4 C5 C6 C7 155.3(6) . . . . ?
C21 C5 C6 C7 -28.3(9) . . . . ?
N2 C6 C7 C8 -1.5(6) . . . . ?
C5 C6 C7 C8 173.6(6) . . . . ?
N2 C6 C7 C27 165.9(5) . . . . ?
C5 C6 C7 C27 -19.0(9) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C27 C7 C8 C9 -168.5(5) . . . . ?
C6 C7 C8 C33 170.5(5) . . . . ?
C27 C7 C8 C33 3.0(9) . . . . ?
C7 C8 C9 N2 3.2(6) . . . . ?
C33 C8 C9 N2 -168.2(5) . . . . ?
C7 C8 C9 C10 -171.4(6) . . . . ?
C33 C8 C9 C10 17.2(9) . . . . ?
N2 C9 C10 C11 24.8(8) . . . . ?
C8 C9 C10 C11 -161.3(6) . . . . ?
N2 C9 C10 C39 -157.0(5) . . . . ?
C8 C9 C10 C39 16.9(9) . . . . ?
C9 C10 C11 N3 31.4(8) . . . . ?
C39 C10 C11 N3 -146.9(5) . . . . ?
C9 C10 C11 C12 -152.1(6) . . . . ?
C39 C10 C11 C12 29.7(9) . . . . ?
N3 C11 C12 C13 1.8(6) . . . . ?
C10 C11 C12 C13 -175.1(6) . . . . ?
N3 C11 C12 Br3 -166.9(4) . . . . ?
C10 C11 C12 Br3 16.2(9) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
Br3 C12 C13 C14 170.1(4) . . . . ?
C11 C12 C13 Br4 -169.2(4) . . . . ?
Br3 C12 C13 Br4 0.1(7) . . . . ?
C12 C13 C14 N3 -3.1(6) . . . . ?
Br4 C13 C14 N3 166.5(4) . . . . ?
C12 C13 C14 C15 172.8(5) . . . . ?
Br4 C13 C14 C15 -17.5(9) . . . . ?
N3 C14 C15 C16 -28.4(8) . . . . ?
C13 C14 C15 C16 156.2(6) . . . . ?
N3 C14 C15 C45 149.9(5) . . . . ?
C13 C14 C15 C45 -25.5(9) . . . . ?
C14 C15 C16 N4 -29.6(8) . . . . ?
C45 C15 C16 N4 152.1(5) . . . . ?
C14 C15 C16 C17 155.9(6) . . . . ?
C45 C15 C16 C17 -22.4(9) . . . . ?
N4 C16 C17 C18 -3.4(6) . . . . ?
C15 C16 C17 C18 171.8(6) . . . . ?
N4 C16 C17 C51 163.2(5) . . . . ?
C15 C16 C17 C51 -21.6(9) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C51 C17 C18 C19 -165.8(5) . . . . ?
C16 C17 C18 C57 166.8(5) . . . . ?
C51 C17 C18 C57 0.7(9) . . . . ?
C17 C18 C19 N4 2.9(6) . . . . ?
C57 C18 C19 N4 -164.0(5) . . . . ?
C17 C18 C19 C20 -170.8(6) . . . . ?
C57 C18 C19 C20 22.3(9) . . . . ?
N4 C19 C20 C1 29.8(9) . . . . ?
C18 C19 C20 C1 -157.4(6) . . . . ?
N4 C19 C20 C63 -147.5(5) . . . . ?
C18 C19 C20 C63 25.3(9) . . . . ?
N1 C1 C20 C19 27.8(8) . . . . ?
C2 C1 C20 C19 -156.5(6) . . . . ?
N1 C1 C20 C63 -155.0(5) . . . . ?
C2 C1 C20 C63 20.7(9) . . . . ?
C19 C20 C63 C68 -142.1(6) . . . . ?
C1 C20 C63 C68 40.6(8) . . . . ?
C19 C20 C63 C64 39.5(8) . . . . ?
C1 C20 C63 C64 -137.8(6) . . . . ?
C64 C63 C68 C67 1.3(9) . . . . ?
C20 C63 C68 C67 -177.0(6) . . . . ?
C63 C68 C67 C66 0.2(9) . . . . ?
C68 C67 C66 C65 -1.6(10) . . . . ?
C67 C66 C65 C64 1.3(10) . . . . ?
C66 C65 C64 C63 0.3(9) . . . . ?
C68 C63 C64 C65 -1.6(9) . . . . ?
C20 C63 C64 C65 176.8(6) . . . . ?
C4 C5 C21 C26 -56.9(9) . . . . ?
C6 C5 C21 C26 126.6(6) . . . . ?
C4 C5 C21 C22 120.5(6) . . . . ?
C6 C5 C21 C22 -56.0(8) . . . . ?
C26 C21 C22 C23 -0.1(10) . . . . ?
C5 C21 C22 C23 -177.6(6) . . . . ?
C21 C22 C23 C24 0.1(12) . . . . ?
C22 C23 C24 C25 0.3(12) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C24 C25 C26 C21 0.8(11) . . . . ?
C22 C21 C26 C25 -0.3(10) . . . . ?
C5 C21 C26 C25 177.1(6) . . . . ?
C8 C7 C27 C32 90.4(8) . . . . ?
C6 C7 C27 C32 -74.6(8) . . . . ?
C8 C7 C27 C28 -88.2(8) . . . . ?
C6 C7 C27 C28 106.8(7) . . . . ?
C32 C27 C28 C29 -0.6(10) . . . . ?
C7 C27 C28 C29 178.0(6) . . . . ?
C27 C28 C29 C30 0.6(12) . . . . ?
C28 C29 C30 C31 -0.7(13) . . . . ?
C29 C30 C31 C32 0.9(13) . . . . ?
C28 C27 C32 C31 0.8(11) . . . . ?
C7 C27 C32 C31 -177.9(7) . . . . ?
C30 C31 C32 C27 -0.9(13) . . . . ?
C7 C8 C33 C34 56.4(8) . . . . ?
C9 C8 C33 C34 -133.6(6) . . . . ?
C7 C8 C33 C38 -124.9(6) . . . . ?
C9 C8 C33 C38 45.1(8) . . . . ?
C38 C33 C34 C35 -1.0(9) . . . . ?
C8 C33 C34 C35 177.8(5) . . . . ?
C33 C34 C35 C36 0.7(9) . . . . ?
C34 C35 C36 C37 0.3(10) . . . . ?
C35 C36 C37 C38 -0.8(10) . . . . ?
C36 C37 C38 C33 0.5(10) . . . . ?
C34 C33 C38 C37 0.4(9) . . . . ?
C8 C33 C38 C37 -178.4(5) . . . . ?
C9 C10 C39 C40 42.5(9) . . . . ?
C11 C10 C39 C40 -139.3(6) . . . . ?
C9 C10 C39 C44 -135.3(6) . . . . ?
C11 C10 C39 C44 42.9(8) . . . . ?
C44 C39 C40 C41 -0.2(10) . . . . ?
C10 C39 C40 C41 -178.0(6) . . . . ?
C39 C40 C41 C42 0.0(11) . . . . ?
C40 C41 C42 C43 -0.4(12) . . . . ?
C41 C42 C43 C44 1.1(12) . . . . ?
C42 C43 C44 C39 -1.3(11) . . . . ?
C40 C39 C44 C43 0.9(9) . . . . ?
C10 C39 C44 C43 178.7(6) . . . . ?
C14 C15 C45 C50 -45.8(8) . . . . ?
C16 C15 C45 C50 132.5(6) . . . . ?
C14 C15 C45 C46 135.5(6) . . . . ?
C16 C15 C45 C46 -46.2(8) . . . . ?
C50 C45 C46 C47 -1.5(9) . . . . ?
C15 C45 C46 C47 177.2(6) . . . . ?
C45 C46 C47 C48 -0.4(10) . . . . ?
C46 C47 C48 C49 2.2(10) . . . . ?
C47 C48 C49 C50 -2.0(10) . . . . ?
C48 C49 C50 C45 0.1(10) . . . . ?
C46 C45 C50 C49 1.7(9) . . . . ?
C15 C45 C50 C49 -177.0(6) . . . . ?
C18 C17 C51 C52 -67.4(9) . . . . ?
C16 C17 C51 C52 128.6(6) . . . . ?
C18 C17 C51 C56 112.1(7) . . . . ?
C16 C17 C51 C56 -51.9(8) . . . . ?
C56 C51 C52 C53 1.4(10) . . . . ?
C17 C51 C52 C53 -179.2(6) . . . . ?
C51 C52 C53 C54 -2.7(11) . . . . ?
C52 C53 C54 C55 3.1(11) . . . . ?
C53 C54 C55 C56 -2.3(10) . . . . ?
C54 C55 C56 C51 1.0(10) . . . . ?
C52 C51 C56 C55 -0.6(9) . . . . ?
C17 C51 C56 C55 180.0(5) . . . . ?
C17 C18 C57 C58 71.6(8) . . . . ?
C19 C18 C57 C58 -124.0(6) . . . . ?
C17 C18 C57 C62 -106.1(7) . . . . ?
C19 C18 C57 C62 58.3(8) . . . . ?
C62 C57 C58 C59 -2.4(9) . . . . ?
C18 C57 C58 C59 179.9(6) . . . . ?
C57 C58 C59 C60 2.4(11) . . . . ?
C58 C59 C60 C61 -1.4(12) . . . . ?
C59 C60 C61 C62 0.6(12) . . . . ?
C58 C57 C62 C61 1.5(10) . . . . ?
C18 C57 C62 C61 179.3(6) . . . . ?
C60 C61 C62 C57 -0.6(12) . . . . ?
C72 O1 C69 C70 -59.9(4) . . . . ?
O1 C69 C70 C71 34.9(6) . . . . ?
C69 C70 C71 C72 -0.5(8) . . . . ?
C69 O1 C72 C71 59.6(4) . . . . ?
C70 C71 C72 O1 -34.0(6) . . . . ?
C72' O1' C69' C70' -63.6(8) . . . . ?
O1' C69' C70' C71' 37.2(7) . . . . ?
C69' C70' C71' C72' -0.5(7) . . . . ?
C69' O1' C72' C71' 63.4(8) . . . . ?
C70' C71' C72' O1' -36.6(7) . . . . ?
O3 C74 C75 C76 -6(2) . . . . ?
C74 C75 C76 C77 -18(3) . . . . ?
C75 C76 C77 O3 33(2) . . . . ?
C5 C4 N1 C1 -176.6(6) . . . . ?
C3 C4 N1 C1 1.9(7) . . . . ?
C20 C1 N1 C4 173.4(5) . . . . ?
C2 C1 N1 C4 -3.1(6) . . . . ?
C5 C6 N2 C9 -171.7(5) . . . . ?
C7 C6 N2 C9 3.6(6) . . . . ?
C10 C9 N2 C6 170.8(5) . . . . ?
C8 C9 N2 C6 -4.2(6) . . . . ?
C10 C11 N3 C14 173.3(5) . . . . ?
C12 C11 N3 C14 -3.8(6) . . . . ?
C15 C14 N3 C11 -172.0(5) . . . . ?
C13 C14 N3 C11 4.2(6) . . . . ?
C15 C16 N4 C19 -170.1(5) . . . . ?
C17 C16 N4 C19 5.4(6) . . . . ?
C20 C19 N4 C16 168.9(5) . . . . ?
C18 C19 N4 C16 -5.3(6) . . . . ?
C76 C77 O3 C74 -44(2) . . . . ?
C75 C74 O3 C77 33(2) . . . . ?
