#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:11:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178424 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/45/4024573.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_4024573
loop_
_publ_author_name
'Ding Du'
'Linxia Li'
'Zhongwen Wang'
_publ_section_title
;
N-Heterocyclic Carbene-Catalyzed Domino Ring-Opening/Redox
Amidation/Cyclization Reactions of Formylcyclopropane 1,1-Diesters: Direct
Construction of a 6-5-6 Tricyclic Hydropyrido[1,2-a]indole Skeleton
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4379
_journal_page_last               4382
_journal_paper_doi               10.1021/jo900650h
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C18.88 H18.75 N O6'
_chemical_formula_weight         355.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.928(4)
_cell_length_b                   10.085(2)
_cell_length_c                   38.581(8)
_cell_measurement_reflns_used    11262
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.880
_cell_measurement_theta_min      2.279
_cell_volume                     6971(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            36741
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         12175
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0616
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                9079
_reflns_number_total             12175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo900650h_si_001.cif
_cod_data_source_block           r80429c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4024573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45877(12) 0.2704(2) 0.45098(5) 0.0472(5) Uani 1 1 d . . .
O2 O 0.22780(11) 0.7375(2) 0.39735(6) 0.0494(6) Uani 1 1 d . . .
O3 O 0.33700(11) 0.78600(18) 0.42499(5) 0.0405(5) Uani 1 1 d . . .
O4 O 0.21033(10) 0.42050(19) 0.39127(5) 0.0379(5) Uani 1 1 d . . .
O5 O 0.18251(9) 0.50125(17) 0.44352(4) 0.0295(4) Uani 1 1 d . . .
O6 O 0.23681(12) 0.7341(2) 0.52415(5) 0.0460(5) Uani 1 1 d . . .
O7 O 0.69753(11) 0.97791(19) 0.30078(5) 0.0442(5) Uani 1 1 d . . .
O8 O 0.49784(10) 0.50136(18) 0.21309(4) 0.0359(5) Uani 1 1 d . . .
O9 O 0.58888(10) 0.44618(16) 0.31592(4) 0.0295(4) Uani 1 1 d . . .
O10 O 0.47608(10) 0.48309(18) 0.33768(5) 0.0362(5) Uani 1 1 d . . .
O11 O 0.45033(10) 0.78752(19) 0.34882(4) 0.0370(5) Uani 1 1 d . . .
O12 O 0.42682(9) 0.72482(16) 0.29354(4) 0.0265(4) Uani 1 1 d . . .
O13 O 0.78094(10) 0.48737(17) 0.20949(5) 0.0353(4) Uani 1 1 d . . .
O14 O 1.02291(11) 0.94421(19) 0.27992(5) 0.0417(5) Uani 1 1 d . . .
O15 O 0.91397(10) 0.97573(16) 0.18001(4) 0.0302(4) Uani 1 1 d . . .
O16 O 1.01626(11) 0.91970(19) 0.15112(5) 0.0439(5) Uani 1 1 d . . .
O17 O 1.03319(9) 0.59456(17) 0.15426(4) 0.0285(4) Uani 1 1 d . . .
O18 O 1.07203(9) 0.70236(17) 0.20285(4) 0.0288(4) Uani 1 1 d . . .
O19 O 0.04237(11) 0.72739(19) 0.04359(5) 0.0429(5) Uani 1 1 d . . .
O20 O 0.25797(11) 0.27877(18) -0.04030(5) 0.0386(5) Uani 1 1 d . . .
O21 O 0.30149(10) 0.58355(18) 0.09291(4) 0.0354(5) Uani 1 1 d . . .
O22 O 0.32650(9) 0.50072(17) 0.04065(4) 0.0294(4) Uani 1 1 d . . .
O23 O 0.28274(10) 0.26314(18) 0.08689(5) 0.0393(5) Uani 1 1 d . . .
O24 O 0.16920(9) 0.22033(16) 0.06292(5) 0.0330(4) Uani 1 1 d . . .
N1 N 0.38577(11) 0.44351(19) 0.46652(5) 0.0235(5) Uani 1 1 d . . .
N2 N 0.63367(11) 0.79675(18) 0.28060(5) 0.0215(4) Uani 1 1 d . . .
N3 N 0.86127(10) 0.65448(18) 0.22428(5) 0.0205(4) Uani 1 1 d . . .
N4 N 0.11504(11) 0.55964(18) 0.02429(5) 0.0207(4) Uani 1 1 d . . .
C1 C 0.40264(13) 0.4411(2) 0.50267(6) 0.0258(6) Uani 1 1 d . . .
C2 C 0.45347(15) 0.3626(3) 0.52168(7) 0.0336(6) Uani 1 1 d . . .
H2A H 0.4827 0.2993 0.5110 0.040 Uiso 1 1 calc R . .
C3 C 0.45831(16) 0.3833(3) 0.55697(7) 0.0408(7) Uani 1 1 d . . .
H3A H 0.4912 0.3326 0.5706 0.049 Uiso 1 1 calc R . .
C4 C 0.41468(17) 0.4792(3) 0.57259(7) 0.0417(7) Uani 1 1 d . . .
H4A H 0.4197 0.4913 0.5965 0.050 Uiso 1 1 calc R . .
C5 C 0.36453(16) 0.5563(3) 0.55385(6) 0.0343(6) Uani 1 1 d . . .
H5A H 0.3357 0.6197 0.5647 0.041 Uiso 1 1 calc R . .
C6 C 0.35833(14) 0.5363(2) 0.51797(6) 0.0264(6) Uani 1 1 d . . .
C7 C 0.31314(13) 0.5982(2) 0.49064(6) 0.0254(5) Uani 1 1 d . . .
C8 C 0.33133(13) 0.5403(2) 0.45961(6) 0.0220(5) Uani 1 1 d . A .
C9 C 0.30080(13) 0.5596(2) 0.42285(6) 0.0242(5) Uani 1 1 d . . .
C10 C 0.35813(14) 0.5115(3) 0.39696(6) 0.0298(6) Uani 1 1 d . A .
H10A H 0.3359 0.5133 0.3737 0.036 Uiso 1 1 calc R . .
H10B H 0.4008 0.5706 0.3976 0.036 Uiso 1 1 calc R . .
C11 C 0.38368(15) 0.3715(3) 0.40567(6) 0.0334(6) Uani 1 1 d . . .
H11A H 0.3418 0.3116 0.4021 0.040 Uiso 1 1 calc R A .
H11B H 0.4218 0.3458 0.3898 0.040 Uiso 1 1 calc R . .
C12 C 0.41434(14) 0.3554(3) 0.44213(7) 0.0307(6) Uani 1 1 d . A .
C13 C 0.22618(14) 0.4840(2) 0.41687(6) 0.0266(6) Uani 1 1 d . A .
C14 C 0.10952(14) 0.4371(3) 0.44226(7) 0.0337(6) Uani 1 1 d . . .
H14A H 0.1140 0.3449 0.4354 0.040 Uiso 1 1 calc R . .
H14B H 0.0759 0.4816 0.4258 0.040 Uiso 1 1 calc R . .
C15 C 0.08146(16) 0.4473(3) 0.47806(7) 0.0419(7) Uani 1 1 d . . .
H15A H 0.0334 0.4057 0.4789 0.063 Uiso 1 1 calc R . .
H15B H 0.0772 0.5390 0.4844 0.063 Uiso 1 1 calc R . .
H15C H 0.1157 0.4037 0.4940 0.063 Uiso 1 1 calc R . .
C16 C 0.28289(15) 0.7047(3) 0.41386(7) 0.0319(6) Uani 1 1 d . A .
C17 C 0.3254(2) 0.9264(3) 0.41667(12) 0.0876(15) Uani 0.50 1 d P A 1
H17A H 0.2739 0.9459 0.4216 0.131 Uiso 0.50 1 calc PR A 1
H17B H 0.3560 0.9761 0.4334 0.131 Uiso 0.50 1 calc PR A 1
C18 C 0.3371(3) 0.9771(6) 0.38698(15) 0.0386(14) Uani 0.50 1 d P A 1
H18A H 0.3256 1.0700 0.3874 0.058 Uiso 0.50 1 calc PR A 1
H18B H 0.3059 0.9340 0.3696 0.058 Uiso 0.50 1 calc PR A 1
H18C H 0.3885 0.9652 0.3816 0.058 Uiso 0.50 1 calc PR A 1
C17' C 0.3254(2) 0.9264(3) 0.41667(12) 0.0876(15) Uani 0.50 1 d P A 2
H17C H 0.2930 0.9686 0.4330 0.131 Uiso 0.50 1 calc PR A 2
H17D H 0.3046 0.9378 0.3933 0.131 Uiso 0.50 1 calc PR A 2
C18' C 0.4075(4) 0.9820(7) 0.4203(2) 0.069(2) Uani 0.50 1 d P A 2
H18D H 0.4071 1.0756 0.4157 0.104 Uiso 0.50 1 calc PR A 2
H18E H 0.4382 0.9381 0.4039 0.104 Uiso 0.50 1 calc PR A 2
H18F H 0.4271 0.9664 0.4434 0.104 Uiso 0.50 1 calc PR A 2
C19 C 0.25489(15) 0.6968(3) 0.49557(7) 0.0327(6) Uani 1 1 d . . .
H19A H 0.2305 0.7329 0.4761 0.039 Uiso 1 1 calc R . .
C20 C 0.65627(13) 0.8016(2) 0.24589(6) 0.0248(5) Uani 1 1 d . . .
C21 C 0.71013(14) 0.8802(3) 0.23075(7) 0.0313(6) Uani 1 1 d . . .
H21A H 0.7369 0.9437 0.2435 0.038 Uiso 1 1 calc R . .
C22 C 0.72200(15) 0.8597(3) 0.19586(7) 0.0362(7) Uani 1 1 d . . .
H22A H 0.7571 0.9110 0.1848 0.043 Uiso 1 1 calc R . .
C23 C 0.68252(15) 0.7639(3) 0.17717(7) 0.0347(7) Uani 1 1 d . . .
H23A H 0.6925 0.7515 0.1539 0.042 Uiso 1 1 calc R . .
C24 C 0.62864(14) 0.6859(3) 0.19206(6) 0.0296(6) Uani 1 1 d . . .
H24A H 0.6023 0.6225 0.1791 0.035 Uiso 1 1 calc R . .
C25 C 0.61515(13) 0.7057(2) 0.22715(6) 0.0227(5) Uani 1 1 d . . .
C26 C 0.56600(13) 0.6417(2) 0.25137(6) 0.0220(5) Uani 1 1 d . . .
C27 C 0.57925(13) 0.6983(2) 0.28328(6) 0.0209(5) Uani 1 1 d . . .
C28 C 0.54656(13) 0.6711(2) 0.31816(6) 0.0219(5) Uani 1 1 d . . .
C29 C 0.60057(14) 0.7211(2) 0.34730(6) 0.0263(6) Uani 1 1 d . . .
H29A H 0.5768 0.7139 0.3694 0.032 Uiso 1 1 calc R . .
H29B H 0.6449 0.6660 0.3483 0.032 Uiso 1 1 calc R . .
C30 C 0.62269(15) 0.8639(2) 0.34127(6) 0.0290(6) Uani 1 1 d . . .
H30A H 0.5790 0.9197 0.3433 0.035 Uiso 1 1 calc R . .
H30B H 0.6588 0.8903 0.3593 0.035 Uiso 1 1 calc R . .
C31 C 0.65537(14) 0.8875(2) 0.30681(7) 0.0290(6) Uani 1 1 d . . .
C32 C 0.53177(14) 0.5231(2) 0.32473(6) 0.0244(5) Uani 1 1 d . . .
C33 C 0.57851(17) 0.3030(2) 0.32122(7) 0.0346(6) Uani 1 1 d . . .
H33A H 0.6108 0.2547 0.3060 0.042 Uiso 1 1 calc R . .
H33B H 0.5273 0.2795 0.3150 0.042 Uiso 1 1 calc R . .
C34 C 0.59556(19) 0.2627(3) 0.35770(7) 0.0476(8) Uani 1 1 d . . .
H34A H 0.5880 0.1690 0.3600 0.071 Uiso 1 1 calc R . .
H34B H 0.5631 0.3092 0.3728 0.071 Uiso 1 1 calc R . .
H34C H 0.6465 0.2840 0.3638 0.071 Uiso 1 1 calc R . .
C35 C 0.46917(14) 0.7375(2) 0.32227(6) 0.0251(5) Uani 1 1 d . . .
C36 C 0.34970(14) 0.7711(3) 0.29575(7) 0.0320(9) Uani 0.982(9) 1 d P . .
H36A H 0.3487 0.8615 0.3043 0.038 Uiso 1 1 calc R . .
H36B H 0.3225 0.7152 0.3114 0.038 Uiso 1 1 calc R . .
C37 C 0.31554(15) 0.7639(3) 0.25991(7) 0.0362(7) Uani 1 1 d . . .
H37A H 0.2647 0.7939 0.2601 0.054 Uiso 1 1 calc R . .
H37B H 0.3167 0.6739 0.2518 0.054 Uiso 1 1 calc R . .
H37C H 0.3432 0.8193 0.2447 0.054 Uiso 1 1 calc R . .
C38 C 0.51078(14) 0.5405(2) 0.24245(6) 0.0262(6) Uani 1 1 d . . .
H38A H 0.4839 0.5037 0.2602 0.031 Uiso 1 1 calc R . .
C39 C 0.84666(13) 0.6618(2) 0.25996(6) 0.0221(5) Uani 1 1 d . . .
C40 C 0.79435(14) 0.5945(2) 0.27920(7) 0.0294(6) Uani 1 1 d . . .
H40A H 0.7613 0.5339 0.2689 0.035 Uiso 1 1 calc R . .
C41 C 0.79400(16) 0.6220(3) 0.31434(7) 0.0372(7) Uani 1 1 d . . .
H41A H 0.7605 0.5775 0.3281 0.045 Uiso 1 1 calc R . .
C42 C 0.84239(16) 0.7145(3) 0.32972(7) 0.0374(7) Uani 1 1 d . . .
H42A H 0.8399 0.7317 0.3533 0.045 Uiso 1 1 calc R . .
C43 C 0.89421(15) 0.7814(3) 0.31049(6) 0.0315(6) Uani 1 1 d . . .
H43A H 0.9266 0.8428 0.3209 0.038 Uiso 1 1 calc R . .
C44 C 0.89659(13) 0.7542(2) 0.27498(6) 0.0234(5) Uani 1 1 d . . .
C45 C 0.94236(13) 0.8030(2) 0.24747(6) 0.0230(5) Uani 1 1 d . . .
C46 C 0.92002(13) 0.7417(2) 0.21729(6) 0.0212(5) Uani 1 1 d . . .
C47 C 0.94891(13) 0.7500(2) 0.18097(6) 0.0222(5) Uani 1 1 d U . .
C48 C 0.88970(13) 0.6985(2) 0.15447(6) 0.0245(5) Uani 1 1 d . . .
H48A H 0.8488 0.7614 0.1526 0.029 Uiso 1 1 calc R . .
H48B H 0.9115 0.6913 0.1319 0.029 Uiso 1 1 calc R . .
C49 C 0.85999(14) 0.5644(2) 0.16505(6) 0.0257(5) Uani 1 1 d . . .
H49A H 0.8211 0.5374 0.1484 0.031 Uiso 1 1 calc R . .
H49B H 0.9000 0.4998 0.1642 0.031 Uiso 1 1 calc R . .
C50 C 0.82912(13) 0.5634(2) 0.20056(6) 0.0250(5) Uani 1 1 d . . .
C51 C 0.96595(14) 0.8921(2) 0.16951(6) 0.0270(6) Uani 1 1 d . . .
C52 C 0.91750(17) 1.1116(3) 0.16686(8) 0.0410(7) Uani 1 1 d . . .
H52A H 0.9081 1.1131 0.1419 0.049 Uiso 1 1 calc R . .
H52B H 0.9663 1.1497 0.1720 0.049 Uiso 1 1 calc R . .
C53 C 0.8587(2) 1.1877(3) 0.18476(11) 0.0692(11) Uani 1 1 d . . .
H53A H 0.8584 1.2779 0.1768 0.104 Uiso 1 1 calc R . .
H53B H 0.8689 1.1859 0.2093 0.104 Uiso 1 1 calc R . .
H53C H 0.8108 1.1483 0.1797 0.104 Uiso 1 1 calc R . .
C54 C 1.02227(13) 0.6711(2) 0.17756(6) 0.0233(5) Uani 1 1 d . . .
C55 C 1.14742(13) 0.6471(3) 0.20016(7) 0.0303(6) Uani 1 1 d . . .
H55A H 1.1443 0.5595 0.1898 0.036 Uiso 1 1 calc R . .
H55B H 1.1707 0.6385 0.2231 0.036 Uiso 1 1 calc R . .
C56 C 1.19419(15) 0.7355(3) 0.17833(8) 0.0389(7) Uani 1 1 d . . .
H56A H 1.2432 0.6981 0.1767 0.058 Uiso 1 1 calc R . .
H56B H 1.1979 0.8217 0.1888 0.058 Uiso 1 1 calc R . .
H56C H 1.1714 0.7432 0.1555 0.058 Uiso 1 1 calc R . .
C57 C 1.00242(14) 0.8994(3) 0.25169(7) 0.0298(6) Uani 1 1 d . . .
H57A H 1.0263 0.9282 0.2321 0.036 Uiso 1 1 calc R . .
C58 C 0.09256(13) 0.5668(2) -0.01117(6) 0.0219(5) Uani 1 1 d . . .
C59 C 0.03957(14) 0.6478(2) -0.02788(6) 0.0272(6) Uani 1 1 d . . .
H59A H 0.0111 0.7077 -0.0157 0.033 Uiso 1 1 calc R . .
C60 C 0.03149(15) 0.6347(3) -0.06337(6) 0.0325(6) Uani 1 1 d . . .
H60A H -0.0031 0.6877 -0.0754 0.039 Uiso 1 1 calc R . .
C61 C 0.07368(15) 0.5440(3) -0.08178(7) 0.0351(7) Uani 1 1 d . . .
H61A H 0.0665 0.5378 -0.1057 0.042 Uiso 1 1 calc R . .
C62 C 0.12593(15) 0.4635(3) -0.06509(6) 0.0308(6) Uani 1 1 d . . .
H62A H 0.1534 0.4025 -0.0774 0.037 Uiso 1 1 calc R . .
C63 C 0.13656(13) 0.4761(2) -0.02898(6) 0.0238(5) Uani 1 1 d . . .
C64 C 0.18660(13) 0.4125(2) -0.00385(6) 0.0230(5) Uani 1 1 d . . .
C65 C 0.17219(13) 0.4657(2) 0.02820(6) 0.0207(5) Uani 1 1 d . B .
C66 C 0.20869(13) 0.4447(2) 0.06377(6) 0.0223(5) Uani 1 1 d . . .
C67 C 0.15653(14) 0.4928(2) 0.09225(6) 0.0258(6) Uani 1 1 d . B .
H67A H 0.1142 0.4332 0.0934 0.031 Uiso 1 1 calc R . .
H67B H 0.1833 0.4911 0.1146 0.031 Uiso 1 1 calc R . .
C68 C 0.12895(14) 0.6318(2) 0.08481(6) 0.0280(6) Uani 1 1 d . . .
H68A H 0.0947 0.6574 0.1025 0.034 Uiso 1 1 calc R B .
H68B H 0.1711 0.6922 0.0862 0.034 Uiso 1 1 calc R . .
C69 C 0.09056(14) 0.6459(2) 0.05020(6) 0.0282(6) Uani 1 1 d . B .
C70 C 0.28385(13) 0.5191(2) 0.06780(6) 0.0248(5) Uani 1 1 d . B .
C71 C 0.40110(14) 0.5608(3) 0.04337(7) 0.0337(6) Uani 0.50 1 d P B 1
H71A H 0.4327 0.5135 0.0601 0.040 Uiso 0.50 1 calc PR B 1
H71B H 0.3979 0.6529 0.0505 0.040 Uiso 0.50 1 calc PR B 1
C72 C 0.4317(3) 0.5505(6) 0.00770(14) 0.0352(13) Uani 0.50 1 d P B 1
H72A H 0.4808 0.5888 0.0078 0.053 Uiso 0.50 1 calc PR B 1
H72B H 0.3996 0.5971 -0.0086 0.053 Uiso 0.50 1 calc PR B 1
H72C H 0.4344 0.4589 0.0011 0.053 Uiso 0.50 1 calc PR B 1
C71' C 0.40110(14) 0.5608(3) 0.04337(7) 0.0337(6) Uani 0.50 1 d P B 2
H71C H 0.3970 0.6501 0.0525 0.040 Uiso 0.50 1 calc PR B 2
H71D H 0.4212 0.5669 0.0204 0.040 Uiso 0.50 1 calc PR B 2
C72' C 0.4550(3) 0.4813(5) 0.06687(14) 0.0347(13) Uani 0.50 1 d P B 2
H72D H 0.5027 0.5245 0.0680 0.052 Uiso 0.50 1 calc PR B 2
H72E H 0.4603 0.3936 0.0576 0.052 Uiso 0.50 1 calc PR B 2
H72F H 0.4357 0.4761 0.0897 0.052 Uiso 0.50 1 calc PR B 2
C73 C 0.22626(14) 0.2989(2) 0.07200(6) 0.0251(5) Uani 1 1 d . B .
C74 C 0.17521(16) 0.0797(3) 0.07177(8) 0.0403(7) Uani 1 1 d . . .
H74A H 0.2085 0.0677 0.0919 0.048 Uiso 1 1 calc R . .
H74B H 0.1950 0.0303 0.0526 0.048 Uiso 1 1 calc R . .
C75 C 0.09941(18) 0.0321(3) 0.07926(8) 0.0488(8) Uani 1 1 d . . .
H75A H 0.1015 -0.0602 0.0853 0.073 Uiso 1 1 calc R . .
H75B H 0.0671 0.0439 0.0591 0.073 Uiso 1 1 calc R . .
H75C H 0.0804 0.0818 0.0983 0.073 Uiso 1 1 calc R . .
C76 C 0.24373(14) 0.3153(2) -0.01101(6) 0.0269(6) Uani 1 1 d . . .
H76A H 0.2710 0.2789 0.0076 0.032 Uiso 1 1 calc R . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O3 C17 115.4(2) . . ?
C13 O5 C14 117.99(19) . . ?
C32 O9 C33 115.6(2) . . ?
C35 O12 C36 115.69(19) . . ?
C51 O15 C52 116.64(19) . . ?
C54 O18 C55 116.80(19) . . ?
C70 O22 C71 115.67(19) . . ?
C73 O24 C74 117.8(2) . . ?
C8 N1 C12 125.6(2) . . ?
C8 N1 C1 108.82(19) . . ?
C12 N1 C1 125.3(2) . . ?
C27 N2 C31 125.7(2) . . ?
C27 N2 C20 108.59(19) . . ?
C31 N2 C20 125.2(2) . . ?
C46 N3 C50 125.22(19) . . ?
C46 N3 C39 108.71(18) . . ?
C50 N3 C39 125.61(19) . . ?
C65 N4 C69 126.0(2) . . ?
C65 N4 C58 108.74(18) . . ?
C69 N4 C58 124.8(2) . . ?
C6 C1 C2 122.7(2) . . ?
C6 C1 N1 107.5(2) . . ?
C2 C1 N1 129.8(2) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 H2A 121.6 . . ?
C1 C2 H2A 121.6 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 C7 107.5(2) . . ?
C5 C6 C7 132.9(2) . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 C19 126.4(2) . . ?
C6 C7 C19 125.6(2) . . ?
C7 C8 N1 108.3(2) . . ?
C7 C8 C9 132.0(2) . . ?
N1 C8 C9 119.6(2) . . ?
C8 C9 C16 113.55(19) . . ?
C8 C9 C10 109.9(2) . . ?
C16 C9 C10 107.1(2) . . ?
C8 C9 C13 110.94(19) . . ?
C16 C9 C13 105.2(2) . . ?
C10 C9 C13 109.9(2) . . ?
C11 C10 C9 110.7(2) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 113.9(2) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O1 C12 N1 120.7(2) . . ?
O1 C12 C11 123.8(2) . . ?
N1 C12 C11 115.4(2) . . ?
O4 C13 O5 125.3(2) . . ?
O4 C13 C9 124.2(2) . . ?
O5 C13 C9 110.49(19) . . ?
O5 C14 C15 105.7(2) . . ?
O5 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
O5 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O3 125.2(3) . . ?
O2 C16 C9 122.9(2) . . ?
O3 C16 C9 111.8(2) . . ?
C18 C17 O3 123.8(5) . . ?
C18 C17 H17A 106.4 . . ?
O3 C17 H17A 106.4 . . ?
C18 C17 H17B 106.4 . . ?
O3 C17 H17B 106.4 . . ?
H17A C17 H17B 106.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
O6 C19 C7 122.8(3) . . ?
O6 C19 H19A 118.6 . . ?
C7 C19 H19A 118.6 . . ?
C21 C20 C25 122.4(2) . . ?
C21 C20 N2 130.0(2) . . ?
C25 C20 N2 107.5(2) . . ?
C22 C21 C20 117.0(3) . . ?
C22 C21 H21A 121.5 . . ?
C20 C21 H21A 121.5 . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 122.0(2) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C23 C24 C25 117.9(3) . . ?
C23 C24 H24A 121.0 . . ?
C25 C24 H24A 121.0 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 C26 133.4(2) . . ?
C20 C25 C26 107.1(2) . . ?
C27 C26 C38 126.8(2) . . ?
C27 C26 C25 107.6(2) . . ?
C38 C26 C25 125.5(2) . . ?
C26 C27 N2 109.2(2) . . ?
C26 C27 C28 131.6(2) . . ?
N2 C27 C28 119.2(2) . . ?
C27 C28 C32 113.39(19) . . ?
C27 C28 C29 109.6(2) . . ?
C32 C28 C29 107.77(18) . . ?
C27 C28 C35 112.85(19) . . ?
C32 C28 C35 104.00(19) . . ?
C29 C28 C35 108.91(19) . . ?
C30 C29 C28 111.14(19) . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 113.7(2) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O7 C31 N2 120.6(2) . . ?
O7 C31 C30 124.0(2) . . ?
N2 C31 C30 115.4(2) . . ?
O10 C32 O9 124.5(2) . . ?
O10 C32 C28 123.0(2) . . ?
O9 C32 C28 112.5(2) . . ?
O9 C33 C34 112.2(2) . . ?
O9 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
O9 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 O12 125.7(2) . . ?
O11 C35 C28 123.2(2) . . ?
O12 C35 C28 111.1(2) . . ?
O12 C36 C37 106.7(2) . . ?
O12 C36 H36A 110.4 . . ?
C37 C36 H36A 110.4 . . ?
O12 C36 H36B 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 C26 123.7(2) . . ?
O8 C38 H38A 118.2 . . ?
C26 C38 H38A 118.2 . . ?
C40 C39 C44 122.4(2) . . ?
C40 C39 N3 130.2(2) . . ?
C44 C39 N3 107.39(19) . . ?
C41 C40 C39 116.8(2) . . ?
C41 C40 H40A 121.6 . . ?
C39 C40 H40A 121.6 . . ?
C40 C41 C42 121.8(2) . . ?
C40 C41 H41A 119.1 . . ?
C42 C41 H41A 119.1 . . ?
C43 C42 C41 121.2(2) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 H43A 120.9 . . ?
C44 C43 H43A 120.9 . . ?
C43 C44 C39 119.5(2) . . ?
C43 C44 C45 133.5(2) . . ?
C39 C44 C45 107.0(2) . . ?
C46 C45 C44 108.3(2) . . ?
C46 C45 C57 126.2(2) . . ?
C44 C45 C57 125.5(2) . . ?
C45 C46 N3 108.6(2) . . ?
C45 C46 C47 131.6(2) . . ?
N3 C46 C47 119.7(2) . . ?
C46 C47 C51 113.39(19) . . ?
C46 C47 C48 110.24(19) . . ?
C51 C47 C48 105.28(19) . . ?
C46 C47 C54 111.72(19) . . ?
C51 C47 C54 106.12(18) . . ?
C48 C47 C54 109.80(19) . . ?
C49 C48 C47 111.30(19) . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 113.42(19) . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O13 C50 N3 120.5(2) . . ?
O13 C50 C49 123.6(2) . . ?
N3 C50 C49 115.8(2) . . ?
O16 C51 O15 125.6(2) . . ?
O16 C51 C47 123.3(2) . . ?
O15 C51 C47 110.8(2) . . ?
O15 C52 C53 106.3(2) . . ?
O15 C52 H52A 110.5 . . ?
C53 C52 H52A 110.5 . . ?
O15 C52 H52B 110.5 . . ?
C53 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O17 C54 O18 125.0(2) . . ?
O17 C54 C47 123.6(2) . . ?
O18 C54 C47 111.3(2) . . ?
O18 C55 C56 110.3(2) . . ?
O18 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
O18 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O14 C57 C45 122.9(2) . . ?
O14 C57 H57A 118.5 . . ?
C45 C57 H57A 118.5 . . ?
C59 C58 C63 122.8(2) . . ?
C59 C58 N4 130.1(2) . . ?
C63 C58 N4 107.1(2) . . ?
C60 C59 C58 116.7(2) . . ?
C60 C59 H59A 121.6 . . ?
C58 C59 H59A 121.6 . . ?
C59 C60 C61 121.9(2) . . ?
C59 C60 H60A 119.0 . . ?
C61 C60 H60A 119.0 . . ?
C62 C61 C60 121.2(2) . . ?
C62 C61 H61A 119.4 . . ?
C60 C61 H61A 119.4 . . ?
C61 C62 C63 118.3(2) . . ?
C61 C62 H62A 120.8 . . ?
C63 C62 H62A 120.8 . . ?
C58 C63 C62 119.0(2) . . ?
C58 C63 C64 107.9(2) . . ?
C62 C63 C64 133.1(2) . . ?
C65 C64 C63 107.2(2) . . ?
C65 C64 C76 126.1(2) . . ?
C63 C64 C76 126.6(2) . . ?
C64 C65 N4 109.0(2) . . ?
C64 C65 C66 132.0(2) . . ?
N4 C65 C66 118.92(19) . . ?
C65 C66 C73 113.64(19) . . ?
C65 C66 C70 111.71(19) . . ?
C73 C66 C70 105.84(19) . . ?
C65 C66 C67 110.34(19) . . ?
C73 C66 C67 106.16(18) . . ?
C70 C66 C67 108.86(19) . . ?
C68 C67 C66 110.98(19) . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 113.4(2) . . ?
C69 C68 H68A 108.9 . . ?
C67 C68 H68A 108.9 . . ?
C69 C68 H68B 108.9 . . ?
C67 C68 H68B 108.9 . . ?
H68A C68 H68B 107.7 . . ?
O19 C69 N4 120.5(2) . . ?
O19 C69 C68 123.8(2) . . ?
N4 C69 C68 115.6(2) . . ?
O21 C70 O22 124.7(2) . . ?
O21 C70 C66 123.2(2) . . ?
O22 C70 C66 112.1(2) . . ?
O22 C71 C72 105.5(3) . . ?
O22 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
O22 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H72D C72' H72E 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
O23 C73 O24 125.0(2) . . ?
O23 C73 C66 123.4(2) . . ?
O24 C73 C66 111.5(2) . . ?
O24 C74 C75 107.4(2) . . ?
O24 C74 H74A 110.2 . . ?
C75 C74 H74A 110.2 . . ?
O24 C74 H74B 110.2 . . ?
C75 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O20 C76 C64 123.4(2) . . ?
O20 C76 H76A 118.3 . . ?
C64 C76 H76A 118.3 . . ?
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
O1 C12 1.211(3) . ?
O2 C16 1.203(3) . ?
O3 C16 1.330(3) . ?
O3 C17 1.465(4) . ?
O4 C13 1.202(3) . ?
O5 C13 1.326(3) . ?
O5 C14 1.459(3) . ?
O6 C19 1.219(3) . ?
O7 C31 1.212(3) . ?
O8 C38 1.214(3) . ?
O9 C32 1.338(3) . ?
O9 C33 1.471(3) . ?
O10 C32 1.202(3) . ?
O11 C35 1.201(3) . ?
O12 C35 1.327(3) . ?
O12 C36 1.465(3) . ?
O13 C50 1.214(3) . ?
O14 C57 1.223(3) . ?
O15 C51 1.331(3) . ?
O15 C52 1.464(3) . ?
O16 C51 1.200(3) . ?
O17 C54 1.206(3) . ?
O18 C54 1.336(3) . ?
O18 C55 1.469(3) . ?
O19 C69 1.213(3) . ?
O20 C76 1.224(3) . ?
O21 C70 1.199(3) . ?
O22 C70 1.332(3) . ?
O22 C71 1.469(3) . ?
O23 C73 1.202(3) . ?
O24 C73 1.331(3) . ?
O24 C74 1.462(3) . ?
N1 C8 1.400(3) . ?
N1 C12 1.405(3) . ?
N1 C1 1.417(3) . ?
N2 C27 1.399(3) . ?
N2 C31 1.408(3) . ?
N2 C20 1.414(3) . ?
N3 C46 1.405(3) . ?
N3 C50 1.405(3) . ?
N3 C39 1.413(3) . ?
N4 C65 1.400(3) . ?
N4 C69 1.407(3) . ?
N4 C58 1.414(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.395(4) . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.448(3) . ?
C7 C8 1.381(3) . ?
C7 C19 1.460(3) . ?
C8 C9 1.514(3) . ?
C9 C16 1.535(3) . ?
C9 C10 1.537(3) . ?
C9 C13 1.550(3) . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.500(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 C15 1.491(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.279(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19 H19A 0.9300 . ?
C20 C21 1.394(3) . ?
C20 C25 1.401(3) . ?
C21 C22 1.386(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.386(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.457(3) . ?
C26 C27 1.370(3) . ?
C26 C38 1.455(3) . ?
C27 C28 1.512(3) . ?
C28 C32 1.539(3) . ?
C28 C29 1.542(3) . ?
C28 C35 1.554(3) . ?
C29 C30 1.513(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.491(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C33 C34 1.486(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 C37 1.494(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9300 . ?
C39 C40 1.393(3) . ?
C39 C44 1.403(3) . ?
C40 C41 1.384(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.392(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.399(3) . ?
C43 H43A 0.9300 . ?
C44 C45 1.451(3) . ?
C45 C46 1.366(3) . ?
C45 C57 1.455(3) . ?
C46 C47 1.514(3) . ?
C47 C51 1.534(3) . ?
C47 C48 1.537(3) . ?
C47 C54 1.547(3) . ?
C48 C49 1.516(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.496(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C52 C53 1.493(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C55 C56 1.503(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9300 . ?
C58 C59 1.393(3) . ?
C58 C63 1.404(3) . ?
C59 C60 1.378(3) . ?
C59 H59A 0.9300 . ?
C60 C61 1.397(4) . ?
C60 H60A 0.9300 . ?
C61 C62 1.381(4) . ?
C61 H61A 0.9300 . ?
C62 C63 1.405(3) . ?
C62 H62A 0.9300 . ?
C63 C64 1.447(3) . ?
C64 C65 1.381(3) . ?
C64 C76 1.451(3) . ?
C65 C66 1.514(3) . ?
C66 C73 1.534(3) . ?
C66 C70 1.546(3) . ?
C66 C67 1.546(3) . ?
C67 C68 1.511(3) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.487(3) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C71 C72 1.503(6) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72' H72D 0.9600 . ?
C72' H72E 0.9600 . ?
C72' H72F 0.9600 . ?
C74 C75 1.479(4) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9300 . ?
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
C8 N1 C1 C6 0.2(3) . . . . ?
C12 N1 C1 C6 -174.8(2) . . . . ?
C8 N1 C1 C2 -179.4(2) . . . . ?
C12 N1 C1 C2 5.7(4) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
N1 C1 C6 C5 -179.1(2) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
N1 C1 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C1 C6 C7 C8 -0.5(3) . . . . ?
C5 C6 C7 C8 178.7(3) . . . . ?
C1 C6 C7 C19 175.3(2) . . . . ?
C5 C6 C7 C19 -5.5(4) . . . . ?
C6 C7 C8 N1 0.6(3) . . . . ?
C19 C7 C8 N1 -175.2(2) . . . . ?
C6 C7 C8 C9 177.1(2) . . . . ?
C19 C7 C8 C9 1.4(4) . . . . ?
C12 N1 C8 C7 174.5(2) . . . . ?
C1 N1 C8 C7 -0.5(3) . . . . ?
C12 N1 C8 C9 -2.5(3) . . . . ?
C1 N1 C8 C9 -177.5(2) . . . . ?
C7 C8 C9 C16 39.2(4) . . . . ?
N1 C8 C9 C16 -144.6(2) . . . . ?
C7 C8 C9 C10 159.1(3) . . . . ?
N1 C8 C9 C10 -24.7(3) . . . . ?
C7 C8 C9 C13 -79.1(3) . . . . ?
N1 C8 C9 C13 97.1(2) . . . . ?
C8 C9 C10 C11 51.9(3) . . . . ?
C16 C9 C10 C11 175.6(2) . . . . ?
C13 C9 C10 C11 -70.5(3) . . . . ?
C9 C10 C11 C12 -55.2(3) . . . . ?
C8 N1 C12 O1 -176.3(2) . . . . ?
C1 N1 C12 O1 -2.1(4) . . . . ?
C8 N1 C12 C11 1.4(4) . . . . ?
C1 N1 C12 C11 175.5(2) . . . . ?
C10 C11 C12 O1 -154.4(3) . . . . ?
C10 C11 C12 N1 28.0(3) . . . . ?
C14 O5 C13 O4 0.9(4) . . . . ?
C14 O5 C13 C9 179.8(2) . . . . ?
C8 C9 C13 O4 -137.2(3) . . . . ?
C16 C9 C13 O4 99.6(3) . . . . ?
C10 C9 C13 O4 -15.4(3) . . . . ?
C8 C9 C13 O5 43.8(3) . . . . ?
C16 C9 C13 O5 -79.4(2) . . . . ?
C10 C9 C13 O5 165.6(2) . . . . ?
C13 O5 C14 C15 167.2(2) . . . . ?
C17 O3 C16 O2 1.6(4) . . . . ?
C17 O3 C16 C9 178.4(3) . . . . ?
C8 C9 C16 O2 -138.6(3) . . . . ?
C10 C9 C16 O2 99.9(3) . . . . ?
C13 C9 C16 O2 -17.0(3) . . . . ?
C8 C9 C16 O3 44.6(3) . . . . ?
C10 C9 C16 O3 -76.9(3) . . . . ?
C13 C9 C16 O3 166.1(2) . . . . ?
C16 O3 C17 C18 -79.2(5) . . . . ?
C8 C7 C19 O6 172.5(2) . . . . ?
C6 C7 C19 O6 -2.5(4) . . . . ?
C27 N2 C20 C21 -178.0(2) . . . . ?
C31 N2 C20 C21 9.5(4) . . . . ?
C27 N2 C20 C25 0.2(3) . . . . ?
C31 N2 C20 C25 -172.2(2) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
N2 C20 C21 C22 177.8(2) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 1.2(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C23 C24 C25 C26 -177.7(2) . . . . ?
C21 C20 C25 C24 0.8(4) . . . . ?
N2 C20 C25 C24 -177.6(2) . . . . ?
C21 C20 C25 C26 178.7(2) . . . . ?
N2 C20 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 176.8(3) . . . . ?
C20 C25 C26 C27 -0.8(3) . . . . ?
C24 C25 C26 C38 -5.7(4) . . . . ?
C20 C25 C26 C38 176.7(2) . . . . ?
C38 C26 C27 N2 -176.5(2) . . . . ?
C25 C26 C27 N2 0.9(3) . . . . ?
C38 C26 C27 C28 3.9(4) . . . . ?
C25 C26 C27 C28 -178.6(2) . . . . ?
C31 N2 C27 C26 171.7(2) . . . . ?
C20 N2 C27 C26 -0.7(3) . . . . ?
C31 N2 C27 C28 -8.7(3) . . . . ?
C20 N2 C27 C28 178.89(19) . . . . ?
C26 C27 C28 C32 37.4(4) . . . . ?
N2 C27 C28 C32 -142.1(2) . . . . ?
C26 C27 C28 C29 157.9(2) . . . . ?
N2 C27 C28 C29 -21.6(3) . . . . ?
C26 C27 C28 C35 -80.5(3) . . . . ?
N2 C27 C28 C35 100.0(2) . . . . ?
C27 C28 C29 C30 51.9(3) . . . . ?
C32 C28 C29 C30 175.7(2) . . . . ?
C35 C28 C29 C30 -72.1(3) . . . . ?
C28 C29 C30 C31 -55.3(3) . . . . ?
C27 N2 C31 O7 -172.3(2) . . . . ?
C20 N2 C31 O7 -1.1(4) . . . . ?
C27 N2 C31 C30 7.3(3) . . . . ?
C20 N2 C31 C30 178.5(2) . . . . ?
C29 C30 C31 O7 -155.1(3) . . . . ?
C29 C30 C31 N2 25.3(3) . . . . ?
C33 O9 C32 O10 3.4(3) . . . . ?
C33 O9 C32 C28 -179.54(19) . . . . ?
C27 C28 C32 O10 -137.6(2) . . . . ?
C29 C28 C32 O10 100.8(3) . . . . ?
C35 C28 C32 O10 -14.7(3) . . . . ?
C27 C28 C32 O9 45.2(3) . . . . ?
C29 C28 C32 O9 -76.3(2) . . . . ?
C35 C28 C32 O9 168.17(19) . . . . ?
C32 O9 C33 C34 -82.3(3) . . . . ?
C36 O12 C35 O11 -3.0(3) . . . . ?
C36 O12 C35 C28 173.6(2) . . . . ?
C27 C28 C35 O11 -141.1(2) . . . . ?
C32 C28 C35 O11 95.6(3) . . . . ?
C29 C28 C35 O11 -19.1(3) . . . . ?
C27 C28 C35 O12 42.2(3) . . . . ?
C32 C28 C35 O12 -81.1(2) . . . . ?
C29 C28 C35 O12 164.20(19) . . . . ?
C35 O12 C36 C37 172.9(2) . . . . ?
C27 C26 C38 O8 174.2(2) . . . . ?
C25 C26 C38 O8 -2.8(4) . . . . ?
C46 N3 C39 C40 -179.7(2) . . . . ?
C50 N3 C39 C40 -7.1(4) . . . . ?
C46 N3 C39 C44 0.2(2) . . . . ?
C50 N3 C39 C44 172.8(2) . . . . ?
C44 C39 C40 C41 -0.5(3) . . . . ?
N3 C39 C40 C41 179.3(2) . . . . ?
C39 C40 C41 C42 1.3(4) . . . . ?
C40 C41 C42 C43 -1.3(4) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C42 C43 C44 C39 0.5(4) . . . . ?
C42 C43 C44 C45 -179.6(3) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
N3 C39 C44 C43 179.8(2) . . . . ?
C40 C39 C44 C45 179.7(2) . . . . ?
N3 C39 C44 C45 -0.2(2) . . . . ?
C43 C44 C45 C46 -179.8(3) . . . . ?
C39 C44 C45 C46 0.1(3) . . . . ?
C43 C44 C45 C57 1.0(4) . . . . ?
C39 C44 C45 C57 -179.0(2) . . . . ?
C44 C45 C46 N3 0.0(3) . . . . ?
C57 C45 C46 N3 179.1(2) . . . . ?
C44 C45 C46 C47 -177.7(2) . . . . ?
C57 C45 C46 C47 1.4(4) . . . . ?
C50 N3 C46 C45 -172.7(2) . . . . ?
C39 N3 C46 C45 -0.1(3) . . . . ?
C50 N3 C46 C47 5.3(3) . . . . ?
C39 N3 C46 C47 177.91(19) . . . . ?
C45 C46 C47 C51 -43.6(3) . . . . ?
N3 C46 C47 C51 139.0(2) . . . . ?
C45 C46 C47 C48 -161.3(3) . . . . ?
N3 C46 C47 C48 21.2(3) . . . . ?
C45 C46 C47 C54 76.3(3) . . . . ?
N3 C46 C47 C54 -101.2(2) . . . . ?
C46 C47 C48 C49 -50.2(3) . . . . ?
C51 C47 C48 C49 -172.8(2) . . . . ?
C54 C47 C48 C49 73.3(2) . . . . ?
C47 C48 C49 C50 55.7(3) . . . . ?
C46 N3 C50 O13 176.3(2) . . . . ?
C39 N3 C50 O13 4.9(4) . . . . ?
C46 N3 C50 C49 -1.6(3) . . . . ?
C39 N3 C50 C49 -173.0(2) . . . . ?
C48 C49 C50 O13 153.0(2) . . . . ?
C48 C49 C50 N3 -29.2(3) . . . . ?
C52 O15 C51 O16 2.3(4) . . . . ?
C52 O15 C51 C47 -171.9(2) . . . . ?
C46 C47 C51 O16 145.4(3) . . . . ?
C48 C47 C51 O16 -94.0(3) . . . . ?
C54 C47 C51 O16 22.4(3) . . . . ?
C46 C47 C51 O15 -40.3(3) . . . . ?
C48 C47 C51 O15 80.3(2) . . . . ?
C54 C47 C51 O15 -163.3(2) . . . . ?
C51 O15 C52 C53 -174.8(3) . . . . ?
C55 O18 C54 O17 5.2(3) . . . . ?
C55 O18 C54 C47 -172.50(18) . . . . ?
C46 C47 C54 O17 132.2(2) . . . . ?
C51 C47 C54 O17 -103.7(3) . . . . ?
C48 C47 C54 O17 9.6(3) . . . . ?
C46 C47 C54 O18 -50.0(3) . . . . ?
C51 C47 C54 O18 74.0(2) . . . . ?
C48 C47 C54 O18 -172.66(18) . . . . ?
C54 O18 C55 C56 86.3(3) . . . . ?
C46 C45 C57 O14 -175.0(3) . . . . ?
C44 C45 C57 O14 4.0(4) . . . . ?
C65 N4 C58 C59 -177.9(2) . . . . ?
C69 N4 C58 C59 -5.8(4) . . . . ?
C65 N4 C58 C63 0.1(2) . . . . ?
C69 N4 C58 C63 172.2(2) . . . . ?
C63 C58 C59 C60 0.3(4) . . . . ?
N4 C58 C59 C60 178.0(2) . . . . ?
C58 C59 C60 C61 0.6(4) . . . . ?
C59 C60 C61 C62 -0.3(4) . . . . ?
C60 C61 C62 C63 -0.9(4) . . . . ?
C59 C58 C63 C62 -1.5(4) . . . . ?
N4 C58 C63 C62 -179.6(2) . . . . ?
C59 C58 C63 C64 178.3(2) . . . . ?
N4 C58 C63 C64 0.1(3) . . . . ?
C61 C62 C63 C58 1.7(4) . . . . ?
C61 C62 C63 C64 -177.9(3) . . . . ?
C58 C63 C64 C65 -0.2(3) . . . . ?
C62 C63 C64 C65 179.5(3) . . . . ?
C58 C63 C64 C76 -177.6(2) . . . . ?
C62 C63 C64 C76 2.1(4) . . . . ?
C63 C64 C65 N4 0.2(3) . . . . ?
C76 C64 C65 N4 177.7(2) . . . . ?
C63 C64 C65 C66 -176.3(2) . . . . ?
C76 C64 C65 C66 1.1(4) . . . . ?
C69 N4 C65 C64 -172.2(2) . . . . ?
C58 N4 C65 C64 -0.2(3) . . . . ?
C69 N4 C65 C66 4.8(3) . . . . ?
C58 N4 C65 C66 176.90(19) . . . . ?
C64 C65 C66 C73 -42.9(3) . . . . ?
N4 C65 C66 C73 140.8(2) . . . . ?
C64 C65 C66 C70 76.7(3) . . . . ?
N4 C65 C66 C70 -99.6(2) . . . . ?
C64 C65 C66 C67 -162.0(2) . . . . ?
N4 C65 C66 C67 21.7(3) . . . . ?
C65 C66 C67 C68 -50.7(3) . . . . ?
C73 C66 C67 C68 -174.24(19) . . . . ?
C70 C66 C67 C68 72.2(2) . . . . ?
C66 C67 C68 C69 56.1(3) . . . . ?
C65 N4 C69 O19 177.0(2) . . . . ?
C58 N4 C69 O19 6.2(4) . . . . ?
C65 N4 C69 C68 -1.3(3) . . . . ?
C58 N4 C69 C68 -172.1(2) . . . . ?
C67 C68 C69 O19 152.1(3) . . . . ?
C67 C68 C69 N4 -29.7(3) . . . . ?
C71 O22 C70 O21 2.6(4) . . . . ?
C71 O22 C70 C66 -176.1(2) . . . . ?
C65 C66 C70 O21 134.7(2) . . . . ?
C73 C66 C70 O21 -101.2(3) . . . . ?
C67 C66 C70 O21 12.6(3) . . . . ?
C65 C66 C70 O22 -46.7(3) . . . . ?
C73 C66 C70 O22 77.5(2) . . . . ?
C67 C66 C70 O22 -168.76(19) . . . . ?
C70 O22 C71 C72 -169.0(3) . . . . ?
C74 O24 C73 O23 0.2(4) . . . . ?
C74 O24 C73 C66 -175.1(2) . . . . ?
C65 C66 C73 O23 139.8(2) . . . . ?
C70 C66 C73 O23 16.8(3) . . . . ?
C67 C66 C73 O23 -98.8(3) . . . . ?
C65 C66 C73 O24 -44.8(3) . . . . ?
C70 C66 C73 O24 -167.76(19) . . . . ?
C67 C66 C73 O24 76.6(2) . . . . ?
C73 O24 C74 C75 146.6(2) . . . . ?
C65 C64 C76 O20 -174.2(2) . . . . ?
C63 C64 C76 O20 2.7(4) . . . . ?
