#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:35:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179414 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/11/4331198.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_4331198
loop_
_publ_author_name
'Désirée C. Sauer'
'Hubert Wadepohl'
'Lutz H. Gade'
_publ_section_title
;
 Cobalt Alkyl Complexes of a New Family of Chiral
 1,3-Bis(2-pyridylimino)isoindolates and Their Application in Asymmetric
 Hydrosilylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12948
_journal_page_last               12958
_journal_paper_doi               10.1021/ic3020749
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C30 H33 N5 O4'
_chemical_formula_weight         527.61
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ds40
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.881(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.095(12)
_cell_length_b                   12.889(6)
_cell_length_c                   19.284(10)
_cell_measurement_reflns_used    8172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.73
_cell_volume                     5216(5)
_computing_cell_refinement
;
SAINT (Bruker AXS, 1997-2008). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT (Bruker AXS, 1997-2008); SADABS (Bruker AXS, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65021
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.15
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9136
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0660
_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)+(0.1227P)²+2.9312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                7390
_reflns_number_total             9136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020749_si_002_06.cif
_cod_data_source_block           SS-11
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4331198
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               1262
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
O1 O -0.44091(10) -0.3098(2) -0.12324(10) 0.0334(5) Uani 1 1 d . . .
O2 O -0.39424(11) -0.2929(3) -0.00932(12) 0.0455(7) Uani 1 1 d . . .
N1 N -0.5000 -0.6583(2) 0.0000 0.0166(5) Uani 1 2 d S . .
H1 H -0.5000 -0.5901 0.0000 0.020 Uiso 1 2 calc SR . .
N2 N -0.53966(10) -0.69643(17) -0.12148(10) 0.0175(4) Uani 1 1 d . . .
N3 N -0.52540(10) -0.51130(17) -0.10987(10) 0.0185(4) Uani 1 1 d . . .
C1 C -0.51866(11) -0.71954(18) -0.05840(11) 0.0155(4) Uani 1 1 d . . .
C2 C -0.51109(10) -0.82814(18) -0.03537(11) 0.0149(4) Uani 1 1 d . . .
C3 C -0.52154(11) -0.9198(2) -0.07225(12) 0.0185(4) Uani 1 1 d . . .
H3 H -0.5356 -0.9195 -0.1207 0.022 Uiso 1 1 calc R . .
C4 C -0.51063(12) -1.0124(2) -0.03576(12) 0.0214(5) Uani 1 1 d . . .
H4 H -0.5177 -1.0766 -0.0596 0.026 Uiso 1 1 calc R . .
C9 C -0.54721(11) -0.59516(19) -0.14711(11) 0.0164(4) Uani 1 1 d . . .
C10 C -0.57702(11) -0.58857(19) -0.21572(11) 0.0167(4) Uani 1 1 d . . .
H10 H -0.5915 -0.6501 -0.2395 0.020 Uiso 1 1 calc R . .
C11 C -0.58549(11) -0.49359(19) -0.24908(11) 0.0171(4) Uani 1 1 d . . .
C12 C -0.56291(12) -0.4068(2) -0.21103(11) 0.0182(4) Uani 1 1 d . . .
C13 C -0.53343(11) -0.4203(2) -0.14316(11) 0.0183(4) Uani 1 1 d . . .
C14 C -0.56293(14) -0.2950(2) -0.23253(12) 0.0232(5) Uani 1 1 d . . .
H14A H -0.6057 -0.2730 -0.2533 0.028 Uiso 1 1 calc R . .
H14B H -0.5316 -0.2822 -0.2664 0.028 Uiso 1 1 calc R . .
C15 C -0.54371(15) -0.2380(2) -0.16273(13) 0.0273(6) Uani 1 1 d . . .
H15A H -0.5159 -0.1780 -0.1702 0.033 Uiso 1 1 calc R . .
H15B H -0.5820 -0.2127 -0.1423 0.033 Uiso 1 1 calc R . .
C16 C -0.50787(12) -0.3180(2) -0.11422(12) 0.0217(5) Uani 1 1 d . . .
H16 H -0.5161 -0.3081 -0.0645 0.026 Uiso 1 1 calc R . .
C17 C -0.61652(13) -0.4848(2) -0.32248(12) 0.0220(5) Uani 1 1 d . . .
H17A H -0.5838 -0.4723 -0.3541 0.033 Uiso 1 1 calc R . .
H17B H -0.6469 -0.4270 -0.3256 0.033 Uiso 1 1 calc R . .
H17C H -0.6391 -0.5494 -0.3356 0.033 Uiso 1 1 calc R . .
C18 C -0.40121(17) -0.3543(3) -0.0714(2) 0.0452(8) Uani 1 1 d . . .
H18A H -0.3588 -0.3647 -0.0880 0.054 Uiso 1 1 calc R . .
H18B H -0.4182 -0.4234 -0.0604 0.054 Uiso 1 1 calc R . .
C19 C -0.36162(16) -0.1987(3) -0.01756(19) 0.0426(8) Uani 1 1 d . . .
H19A H -0.3844 -0.1582 -0.0553 0.064 Uiso 1 1 calc R . .
H19B H -0.3183 -0.2135 -0.0290 0.064 Uiso 1 1 calc R . .
H19C H -0.3595 -0.1589 0.0259 0.064 Uiso 1 1 calc R . .
O21 O -1.06961(12) 0.6696(2) -0.38830(14) 0.0484(7) Uani 1 1 d . . .
O22 O -1.10270(12) 0.7286(2) -0.50136(13) 0.0453(7) Uani 1 1 d . . .
N21 N -1.0000 0.3281(2) -0.5000 0.0170(5) Uani 1 2 d S . .
H21 H -1.0000 0.3964 -0.5000 0.020 Uiso 1 2 calc SR . .
N22 N -0.96480(10) 0.29063(17) -0.37773(10) 0.0191(4) Uani 1 1 d . . .
N23 N -0.98149(11) 0.47502(18) -0.39062(11) 0.0220(4) Uani 1 1 d . . .
C21 C -0.98317(11) 0.26688(19) -0.44114(12) 0.0170(4) Uani 1 1 d . . .
C22 C -0.98995(11) 0.15813(19) -0.46446(11) 0.0166(4) Uani 1 1 d . . .
C23 C -0.98015(12) 0.0663(2) -0.42739(12) 0.0204(5) Uani 1 1 d . . .
H23 H -0.9671 0.0665 -0.3788 0.024 Uiso 1 1 calc R . .
C24 C -0.99020(13) -0.0261(2) -0.46411(13) 0.0236(5) Uani 1 1 d . . .
H24 H -0.9837 -0.0903 -0.4402 0.028 Uiso 1 1 calc R . .
C29 C -0.95927(12) 0.39262(19) -0.35253(12) 0.0188(4) Uani 1 1 d . . .
C30 C -0.93071(12) 0.4010(2) -0.28362(12) 0.0190(4) Uani 1 1 d . . .
H30 H -0.9153 0.3403 -0.2595 0.023 Uiso 1 1 calc R . .
C31 C -0.92471(12) 0.4963(2) -0.25041(12) 0.0211(5) Uani 1 1 d . . .
C32 C -0.94886(13) 0.5815(2) -0.28875(12) 0.0230(5) Uani 1 1 d . . .
C33 C -0.97568(13) 0.5664(2) -0.35709(12) 0.0222(5) Uani 1 1 d . . .
C34 C -0.95222(17) 0.6933(2) -0.26763(14) 0.0305(6) Uani 1 1 d . . .
H34A H -0.9104 0.7180 -0.2458 0.037 Uiso 1 1 calc R . .
H34B H -0.9846 0.7037 -0.2346 0.037 Uiso 1 1 calc R . .
C35 C -0.97117(18) 0.7496(2) -0.33688(15) 0.0346(7) Uani 1 1 d . . .
H35A H -0.9332 0.7804 -0.3550 0.041 Uiso 1 1 calc R . .
H35B H -1.0020 0.8057 -0.3302 0.041 Uiso 1 1 calc R . .
C36 C -1.00155(15) 0.6676(2) -0.38795(14) 0.0288(6) Uani 1 1 d . . .
H36 H -0.9886 0.6783 -0.4359 0.035 Uiso 1 1 calc R . .
C37 C -0.89416(14) 0.5074(2) -0.17695(13) 0.0266(5) Uani 1 1 d . . .
H37A H -0.9267 0.5260 -0.1463 0.040 Uiso 1 1 calc R . .
H37B H -0.8616 0.5619 -0.1751 0.040 Uiso 1 1 calc R . .
H37C H -0.8743 0.4415 -0.1615 0.040 Uiso 1 1 calc R . .
C38 C -1.10254(17) 0.6448(3) -0.4529(3) 0.0681(16) Uani 1 1 d . . .
H38A H -1.1471 0.6264 -0.4462 0.082 Uiso 1 1 calc R . .
H38B H -1.0825 0.5834 -0.4725 0.082 Uiso 1 1 calc R . .
C39 C -1.13894(17) 0.8117(3) -0.4813(2) 0.0438(8) Uani 1 1 d . . .
H39A H -1.1390 0.8672 -0.5161 0.066 Uiso 1 1 calc R . .
H39B H -1.1206 0.8378 -0.4359 0.066 Uiso 1 1 calc R . .
H39C H -1.1828 0.7886 -0.4779 0.066 Uiso 1 1 calc R . .
C54A C -0.1872(3) -0.9114(3) 0.4881(2) 0.0193(11) Uani 0.797(4) 1 d PDU A 1
H54A H -0.2111 -0.9195 0.5293 0.023 Uiso 0.797(4) 1 calc PR A 1
H54B H -0.1437 -0.9398 0.4989 0.023 Uiso 0.797(4) 1 calc PR A 1
C55A C -0.2222(2) -0.9642(3) 0.42323(17) 0.0249(7) Uani 0.797(4) 1 d PD A 1
H55A H -0.2045 -1.0342 0.4167 0.030 Uiso 0.797(4) 1 calc PR A 1
H55B H -0.2682 -0.9708 0.4284 0.030 Uiso 0.797(4) 1 calc PR A 1
C56A C -0.2119(3) -0.8946(4) 0.3608(3) 0.0179(10) Uani 0.797(4) 1 d PDU A 1
H56A H -0.2483 -0.8979 0.3233 0.021 Uiso 0.797(4) 1 calc PR A 1
C58A C -0.1421(3) -0.8852(4) 0.2695(4) 0.0210(13) Uani 0.797(4) 1 d PDU A 1
H58A H -0.1742 -0.8317 0.2544 0.025 Uiso 0.797(4) 1 calc PR A 1
H58B H -0.0993 -0.8530 0.2715 0.025 Uiso 0.797(4) 1 calc PR A 1
C59A C -0.0932(3) -1.0364(5) 0.2361(3) 0.0256(12) Uani 0.797(4) 1 d PDU A 1
H59A H -0.0965 -1.0935 0.2024 0.038 Uiso 0.797(4) 1 calc PR A 1
H59B H -0.0934 -1.0644 0.2834 0.038 Uiso 0.797(4) 1 calc PR A 1
H59C H -0.0534 -0.9985 0.2326 0.038 Uiso 0.797(4) 1 calc PR A 1
O41A O -0.15288(12) -0.9231(2) 0.33659(11) 0.0276(6) Uani 0.797(4) 1 d PD A 1
O42A O -0.14620(10) -0.96746(19) 0.22156(10) 0.0187(5) Uani 0.797(4) 1 d PD A 1
C54B C -0.1759(14) -0.9128(13) 0.4768(10) 0.028(4) Uani 0.203(4) 1 d PDU A 2
H54C H -0.2057 -0.9386 0.5093 0.033 Uiso 0.203(4) 1 calc PR A 2
H54D H -0.1319 -0.9261 0.4977 0.033 Uiso 0.203(4) 1 calc PR A 2
C55B C -0.1878(7) -0.9692(11) 0.4073(6) 0.023(3) Uani 0.203(4) 1 d PD A 2
H55C H -0.2151 -1.0308 0.4117 0.027 Uiso 0.203(4) 1 calc PR A 2
H55D H -0.1471 -0.9919 0.3909 0.027 Uiso 0.203(4) 1 calc PR A 2
C56B C -0.2218(14) -0.8892(13) 0.3558(9) 0.024(4) Uani 0.203(4) 1 d PDU A 2
H56B H -0.2690 -0.8999 0.3534 0.029 Uiso 0.203(4) 1 calc PR A 2
C58B C -0.1359(10) -0.8788(18) 0.282(2) 0.026(5) Uani 0.203(4) 1 d PDU A 2
H58C H -0.1334 -0.8377 0.2386 0.031 Uiso 0.203(4) 1 calc PR A 2
H58D H -0.1199 -0.8344 0.3214 0.031 Uiso 0.203(4) 1 calc PR A 2
C59B C -0.1076(13) -1.0306(19) 0.2207(10) 0.022(4) Uani 0.203(4) 1 d PDU A 2
H59D H -0.0769 -1.0877 0.2240 0.033 Uiso 0.203(4) 1 calc PR A 2
H59E H -0.1039 -0.9913 0.1778 0.033 Uiso 0.203(4) 1 calc PR A 2
H59F H -0.1509 -1.0586 0.2200 0.033 Uiso 0.203(4) 1 calc PR A 2
O41B O -0.2015(5) -0.9011(9) 0.2875(5) 0.028(2) Uani 0.203(4) 1 d PD A 2
O42B O -0.0949(5) -0.9634(9) 0.2797(5) 0.033(3) Uani 0.203(4) 1 d PD A 2
C65A C -0.3170(8) -0.9084(5) 0.0174(6) 0.0279(16) Uani 0.757(4) 1 d PDU B 3
H65A H -0.2811 -0.9254 -0.0100 0.033 Uiso 0.757(4) 1 calc PR B 3
H65B H -0.3576 -0.9256 -0.0105 0.033 Uiso 0.757(4) 1 calc PR B 3
C66A C -0.31061(19) -0.9677(3) 0.08918(18) 0.0231(7) Uani 0.757(4) 1 d PD B 3
H66A H -0.3531 -0.9880 0.1022 0.028 Uiso 0.757(4) 1 calc PR B 3
H66B H -0.2843 -1.0309 0.0866 0.028 Uiso 0.757(4) 1 calc PR B 3
C67A C -0.2780(3) -0.8899(4) 0.1430(3) 0.0171(9) Uani 0.757(4) 1 d PDU B 3
H67A H -0.2309 -0.9011 0.1452 0.021 Uiso 0.757(4) 1 calc PR B 3
C69A C -0.3598(5) -0.8734(5) 0.2219(3) 0.0187(13) Uani 0.757(4) 1 d PDU B 3
H69A H -0.3600 -0.8375 0.2673 0.022 Uiso 0.757(4) 1 calc PR B 3
H69B H -0.3763 -0.8243 0.1849 0.022 Uiso 0.757(4) 1 calc PR B 3
C70A C -0.3866(3) -1.0267(5) 0.2790(2) 0.0190(9) Uani 0.757(4) 1 d PDU B 3
H70A H -0.4165 -1.0851 0.2752 0.029 Uiso 0.757(4) 1 calc PR B 3
H70B H -0.3909 -0.9885 0.3222 0.029 Uiso 0.757(4) 1 calc PR B 3
H70C H -0.3429 -1.0529 0.2796 0.029 Uiso 0.757(4) 1 calc PR B 3
O43A O -0.29598(10) -0.90055(19) 0.21185(11) 0.0176(5) Uani 0.757(4) 1 d PD B 3
O44A O -0.40025(11) -0.95907(19) 0.22077(11) 0.0188(5) Uani 0.757(4) 1 d PD B 3
C65B C -0.324(3) -0.9078(13) 0.0174(17) 0.026(3) Uani 0.243(4) 1 d PDU B 4
H65C H -0.3117 -0.9199 -0.0301 0.031 Uiso 0.243(4) 1 calc PR B 4
H65D H -0.3684 -0.9314 0.0198 0.031 Uiso 0.243(4) 1 calc PR B 4
C66B C -0.2768(9) -0.9612(13) 0.0742(8) 0.044(4) Uani 0.243(4) 1 d PD B 4
H66C H -0.2881 -1.0346 0.0816 0.052 Uiso 0.243(4) 1 calc PR B 4
H66D H -0.2321 -0.9567 0.0631 0.052 Uiso 0.243(4) 1 calc PR B 4
C67B C -0.2886(10) -0.8936(12) 0.1360(11) 0.025(3) Uani 0.243(4) 1 d PDU B 4
H67B H -0.2522 -0.8999 0.1733 0.030 Uiso 0.243(4) 1 calc PR B 4
C69B C -0.3529(18) -0.8810(16) 0.2324(10) 0.020(3) Uani 0.243(4) 1 d PDU B 4
H69C H -0.3193 -0.8294 0.2470 0.024 Uiso 0.243(4) 1 calc PR B 4
H69D H -0.3949 -0.8473 0.2335 0.024 Uiso 0.243(4) 1 calc PR B 4
C70B C -0.3984(11) -1.0377(18) 0.2626(11) 0.031(4) Uani 0.243(4) 1 d PDU B 4
H70D H -0.3932 -1.0962 0.2951 0.047 Uiso 0.243(4) 1 calc PR B 4
H70E H -0.3980 -1.0633 0.2147 0.047 Uiso 0.243(4) 1 calc PR B 4
H70F H -0.4390 -1.0030 0.2673 0.047 Uiso 0.243(4) 1 calc PR B 4
O43B O -0.3457(5) -0.9178(10) 0.1631(4) 0.042(3) Uani 0.243(4) 1 d PD B 4
O44B O -0.3477(4) -0.9666(8) 0.2777(5) 0.035(2) Uani 0.243(4) 1 d PD B 4
N41 N -0.24528(10) -0.54941(19) 0.25179(10) 0.0225(5) Uani 1 1 d . . .
H41 H -0.2464 -0.6177 0.2517 0.027 Uiso 1 1 calc R . .
N42 N -0.20047(12) -0.51271(17) 0.37195(12) 0.0248(5) Uani 1 1 d . . .
N43 N -0.21059(10) -0.69803(17) 0.35953(11) 0.0194(4) Uani 1 1 d . . .
N44 N -0.28895(12) -0.5095(2) 0.13204(13) 0.0279(5) Uani 1 1 d . . .
N45 N -0.28267(10) -0.69485(19) 0.14312(11) 0.0214(4) Uani 1 1 d . . .
C41 C -0.22192(13) -0.4897(2) 0.30901(15) 0.0240(5) Uani 1 1 d . . .
C42 C -0.22775(15) -0.3809(2) 0.28668(16) 0.0297(6) Uani 1 1 d . . .
C43 C -0.25657(15) -0.3799(2) 0.21854(17) 0.0308(6) Uani 1 1 d . . .
C44 C -0.26662(13) -0.4876(2) 0.19475(15) 0.0249(5) Uani 1 1 d . . .
C45 C -0.20978(18) -0.2895(2) 0.3225(2) 0.0397(8) Uani 1 1 d . . .
H45 H -0.1893 -0.2904 0.3687 0.048 Uiso 1 1 calc R . .
C46 C -0.2235(2) -0.1972(3) 0.2867(2) 0.0519(11) Uani 1 1 d . . .
H46 H -0.2121 -0.1333 0.3092 0.062 Uiso 1 1 calc R . .
C47 C -0.2532(2) -0.1954(3) 0.2195(2) 0.0505(11) Uani 1 1 d . . .
H47 H -0.2617 -0.1305 0.1972 0.061 Uiso 1 1 calc R . .
C48 C -0.27107(18) -0.2868(3) 0.1833(2) 0.0413(8) Uani 1 1 d . . .
H48 H -0.2920 -0.2855 0.1373 0.050 Uiso 1 1 calc R . .
C49 C -0.19538(12) -0.6134(2) 0.39892(13) 0.0215(5) Uani 1 1 d . . .
C50 C -0.17333(13) -0.6187(2) 0.46997(14) 0.0240(5) Uani 1 1 d . . .
H50 H -0.1616 -0.5566 0.4945 0.029 Uiso 1 1 calc R . .
C51 C -0.16826(12) -0.7122(2) 0.50501(13) 0.0239(5) Uani 1 1 d . A .
C52 C -0.18552(12) -0.8000(2) 0.46526(12) 0.0201(5) Uani 1 1 d D . .
C53 C -0.20432(11) -0.7882(2) 0.39391(12) 0.0178(4) Uani 1 1 d D A .
C57 C -0.14511(15) -0.7189(3) 0.58123(13) 0.0301(6) Uani 1 1 d . . .
H57A H -0.1810 -0.7352 0.6078 0.045 Uiso 1 1 calc R A .
H57B H -0.1264 -0.6524 0.5970 0.045 Uiso 1 1 calc R . .
H57C H -0.1128 -0.7736 0.5885 0.045 Uiso 1 1 calc R . .
C60 C -0.29732(13) -0.6093(2) 0.10473(14) 0.0248(5) Uani 1 1 d . . .
C61 C -0.32176(13) -0.6137(3) 0.03399(14) 0.0287(6) Uani 1 1 d . . .
H61 H -0.3321 -0.5510 0.0095 0.034 Uiso 1 1 calc R . .
C62 C -0.33097(12) -0.7065(3) -0.00032(13) 0.0289(6) Uani 1 1 d . B .
C63 C -0.31524(12) -0.7961(3) 0.03896(13) 0.0248(5) Uani 1 1 d D . .
C64 C -0.29279(11) -0.7851(2) 0.10880(12) 0.0204(5) Uani 1 1 d D B .
C68 C -0.35646(15) -0.7129(3) -0.07602(14) 0.0408(8) Uani 1 1 d . . .
H68A H -0.3221 -0.7330 -0.1038 0.061 Uiso 1 1 calc R B .
H68B H -0.3733 -0.6450 -0.0917 0.061 Uiso 1 1 calc R . .
H68C H -0.3906 -0.7647 -0.0818 0.061 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C18 O1 C16 114.5(2) . .
C19 O2 C18 113.0(3) . .
C1 N1 C1 111.3(3) 2_455 .
C1 N1 H1 124.3 2_455 .
C1 N1 H1 124.3 . .
C1 N2 C9 124.5(2) . .
C13 N3 C9 115.22(19) . .
N2 C1 N1 132.3(2) . .
N2 C1 C2 121.4(2) . .
N1 C1 C2 106.3(2) . .
C3 C2 C2 121.45(13) . 2_455
C3 C2 C1 130.5(2) . .
C2 C2 C1 108.05(12) 2_455 .
C2 C3 C4 117.5(2) . .
C2 C3 H3 121.2 . .
C4 C3 H3 121.2 . .
C3 C4 C4 121.01(14) . 2_455
C3 C4 H4 119.5 . .
C4 C4 H4 119.5 2_455 .
N3 C9 N2 122.5(2) . .
N3 C9 C10 123.1(2) . .
N2 C9 C10 114.3(2) . .
C11 C10 C9 120.9(2) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 116.3(2) . .
C10 C11 C17 121.8(2) . .
C12 C11 C17 121.9(2) . .
C11 C12 C13 119.1(2) . .
C11 C12 C14 129.4(2) . .
C13 C12 C14 111.4(2) . .
N3 C13 C12 125.4(2) . .
N3 C13 C16 124.4(2) . .
C12 C13 C16 110.1(2) . .
C12 C14 C15 102.8(2) . .
C12 C14 H14A 111.2 . .
C15 C14 H14A 111.2 . .
C12 C14 H14B 111.2 . .
C15 C14 H14B 111.2 . .
H14A C14 H14B 109.1 . .
C16 C15 C14 106.2(2) . .
C16 C15 H15A 110.5 . .
C14 C15 H15A 110.5 . .
C16 C15 H15B 110.5 . .
C14 C15 H15B 110.5 . .
H15A C15 H15B 108.7 . .
O1 C16 C13 109.7(2) . .
O1 C16 C15 107.7(2) . .
C13 C16 C15 103.1(2) . .
O1 C16 H16 112.0 . .
C13 C16 H16 112.0 . .
C15 C16 H16 112.0 . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O1 C18 O2 112.5(3) . .
O1 C18 H18A 109.1 . .
O2 C18 H18A 109.1 . .
O1 C18 H18B 109.1 . .
O2 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
O2 C19 H19A 109.5 . .
O2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C38 O21 C36 113.9(3) . .
C39 O22 C38 111.4(3) . .
C21 N21 C21 111.2(3) 2_354 .
C21 N21 H21 124.4 2_354 .
C21 N21 H21 124.4 . .
C21 N22 C29 124.1(2) . .
C33 N23 C29 114.8(2) . .
N22 C21 N21 131.8(2) . .
N22 C21 C22 121.9(2) . .
N21 C21 C22 106.3(2) . .
C23 C22 C22 121.43(14) . 2_354
C23 C22 C21 130.5(2) . .
C22 C22 C21 108.08(12) 2_354 .
C22 C23 C24 117.5(2) . .
C22 C23 H23 121.3 . .
C24 C23 H23 121.3 . .
C23 C24 C24 121.07(14) . 2_354
C23 C24 H24 119.5 . .
C24 C24 H24 119.5 2_354 .
N23 C29 N22 122.5(2) . .
N23 C29 C30 123.1(2) . .
N22 C29 C30 114.3(2) . .
C31 C30 C29 121.0(2) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 116.3(2) . .
C30 C31 C37 122.0(2) . .
C32 C31 C37 121.7(2) . .
C31 C32 C33 118.9(2) . .
C31 C32 C34 129.7(2) . .
C33 C32 C34 111.4(2) . .
N23 C33 C32 125.9(2) . .
N23 C33 C36 123.7(2) . .
C32 C33 C36 110.3(2) . .
C32 C34 C35 103.5(2) . .
C32 C34 H34A 111.1 . .
C35 C34 H34A 111.1 . .
C32 C34 H34B 111.1 . .
C35 C34 H34B 111.1 . .
H34A C34 H34B 109.0 . .
C34 C35 C36 106.6(2) . .
C34 C35 H35A 110.4 . .
C36 C35 H35A 110.4 . .
C34 C35 H35B 110.4 . .
C36 C35 H35B 110.4 . .
H35A C35 H35B 108.6 . .
O21 C36 C33 109.8(2) . .
O21 C36 C35 109.9(3) . .
C33 C36 C35 103.4(2) . .
O21 C36 H36 111.2 . .
C33 C36 H36 111.2 . .
C35 C36 H36 111.2 . .
C31 C37 H37A 109.5 . .
C31 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C31 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O21 C38 O22 112.2(3) . .
O21 C38 H38A 109.2 . .
O22 C38 H38A 109.2 . .
O21 C38 H38B 109.2 . .
O22 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
O22 C39 H39A 109.5 . .
O22 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O22 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C52 C54A C55A 102.0(3) . .
C52 C54A H54A 111.4 . .
C55A C54A H54A 111.4 . .
C52 C54A H54B 111.4 . .
C55A C54A H54B 111.4 . .
H54A C54A H54B 109.2 . .
C56A C55A C54A 106.5(3) . .
C56A C55A H55A 110.4 . .
C54A C55A H55A 110.4 . .
C56A C55A H55B 110.4 . .
C54A C55A H55B 110.4 . .
H55A C55A H55B 108.6 . .
O41A C56A C53 108.3(4) . .
O41A C56A C55A 107.8(4) . .
C53 C56A C55A 102.5(3) . .
O41A C56A H56A 112.5 . .
C53 C56A H56A 112.5 . .
C55A C56A H56A 112.5 . .
O42A C58A O41A 109.6(4) . .
O42A C58A H58A 109.8 . .
O41A C58A H58A 109.8 . .
O42A C58A H58B 109.8 . .
O41A C58A H58B 109.8 . .
H58A C58A H58B 108.2 . .
O42A C59A H59A 109.5 . .
O42A C59A H59B 109.5 . .
H59A C59A H59B 109.5 . .
O42A C59A H59C 109.5 . .
H59A C59A H59C 109.5 . .
H59B C59A H59C 109.5 . .
C56A O41A C58A 116.0(3) . .
C58A O42A C59A 110.1(4) . .
C52 C54B C55B 109.2(14) . .
C52 C54B H54C 109.8 . .
C55B C54B H54C 109.8 . .
C52 C54B H54D 109.8 . .
C55B C54B H54D 109.8 . .
H54C C54B H54D 108.3 . .
C54B C55B C56B 105.6(13) . .
C54B C55B H55C 110.6 . .
C56B C55B H55C 110.6 . .
C54B C55B H55D 110.6 . .
C56B C55B H55D 110.6 . .
H55C C55B H55D 108.8 . .
O41B C56B C53 117.0(15) . .
O41B C56B C55B 110.7(15) . .
C53 C56B C55B 100.7(13) . .
O41B C56B H56B 109.3 . .
C53 C56B H56B 109.3 . .
C55B C56B H56B 109.3 . .
O42B C58B O41B 117.0(18) . .
O42B C58B H58C 108.1 . .
O41B C58B H58C 108.1 . .
O42B C58B H58D 108.1 . .
O41B C58B H58D 108.1 . .
H58C C58B H58D 107.3 . .
O42B C59B H59D 109.5 . .
O42B C59B H59E 109.5 . .
H59D C59B H59E 109.5 . .
O42B C59B H59F 109.5 . .
H59D C59B H59F 109.5 . .
H59E C59B H59F 109.5 . .
C58B O41B C56B 116(2) . .
C58B O42B C59B 115.3(19) . .
C63 C65A C66A 103.1(6) . .
C63 C65A H65A 111.1 . .
C66A C65A H65A 111.1 . .
C63 C65A H65B 111.1 . .
C66A C65A H65B 111.1 . .
H65A C65A H65B 109.1 . .
C67A C66A C65A 105.4(4) . .
C67A C66A H66A 110.7 . .
C65A C66A H66A 110.7 . .
C67A C66A H66B 110.7 . .
C65A C66A H66B 110.7 . .
H66A C66A H66B 108.8 . .
O43A C67A C64 115.3(4) . .
O43A C67A C66A 114.7(4) . .
C64 C67A C66A 103.1(4) . .
O43A C67A H67A 107.8 . .
C64 C67A H67A 107.8 . .
C66A C67A H67A 107.8 . .
O44A C69A O43A 112.9(4) . .
O44A C69A H69A 109.0 . .
O43A C69A H69A 109.0 . .
O44A C69A H69B 109.0 . .
O43A C69A H69B 109.0 . .
H69A C69A H69B 107.8 . .
O44A C70A H70A 109.5 . .
O44A C70A H70B 109.5 . .
H70A C70A H70B 109.5 . .
O44A C70A H70C 109.5 . .
H70A C70A H70C 109.5 . .
H70B C70A H70C 109.5 . .
C69A O43A C67A 116.7(4) . .
C69A O44A C70A 113.4(4) . .
C63 C65B C66B 100.2(14) . .
C63 C65B H65C 111.7 . .
C66B C65B H65C 111.7 . .
C63 C65B H65D 111.7 . .
C66B C65B H65D 111.7 . .
H65C C65B H65D 109.5 . .
C67B C66B C65B 98.8(19) . .
C67B C66B H66C 112.0 . .
C65B C66B H66C 112.0 . .
C67B C66B H66D 112.0 . .
C65B C66B H66D 112.0 . .
H66C C66B H66D 109.7 . .
O43B C67B C64 108.6(13) . .
O43B C67B C66B 112.6(17) . .
C64 C67B C66B 105.7(13) . .
O43B C67B H67B 110.0 . .
C64 C67B H67B 110.0 . .
C66B C67B H67B 110.0 . .
O44B C69B O43B 108.0(14) . .
O44B C69B H69C 110.1 . .
O43B C69B H69C 110.1 . .
O44B C69B H69D 110.1 . .
O43B C69B H69D 110.1 . .
H69C C69B H69D 108.4 . .
O44B C70B H70D 109.5 . .
O44B C70B H70E 109.5 . .
H70D C70B H70E 109.5 . .
O44B C70B H70F 109.5 . .
H70D C70B H70F 109.5 . .
H70E C70B H70F 109.5 . .
C67B O43B C69B 116.8(18) . .
C69B O44B C70B 111.8(19) . .
C41 N41 C44 111.6(3) . .
C41 N41 H41 124.2 . .
C44 N41 H41 124.2 . .
C41 N42 C49 124.8(2) . .
C53 N43 C49 114.7(2) . .
C44 N44 C60 125.4(2) . .
C64 N45 C60 115.0(2) . .
N42 C41 N41 133.0(2) . .
N42 C41 C42 120.5(3) . .
N41 C41 C42 106.4(3) . .
C43 C42 C45 121.9(3) . .
C43 C42 C41 107.6(2) . .
C45 C42 C41 130.5(3) . .
C42 C43 C48 121.3(3) . .
C42 C43 C44 108.7(2) . .
C48 C43 C44 129.9(3) . .
N44 C44 N41 132.4(3) . .
N44 C44 C43 121.9(3) . .
N41 C44 C43 105.6(3) . .
C46 C45 C42 116.3(4) . .
C46 C45 H45 121.8 . .
C42 C45 H45 121.8 . .
C47 C46 C45 122.1(3) . .
C47 C46 H46 119.0 . .
C45 C46 H46 119.0 . .
C46 C47 C48 121.8(3) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C43 C48 C47 116.5(4) . .
C43 C48 H48 121.8 . .
C47 C48 H48 121.8 . .
N43 C49 N42 122.4(2) . .
N43 C49 C50 123.1(2) . .
N42 C49 C50 114.4(2) . .
C51 C50 C49 121.5(2) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C52 115.9(2) . .
C50 C51 C57 122.0(2) . .
C52 C51 C57 122.1(3) . .
C51 C52 C53 119.0(2) . .
C51 C52 C54B 133.6(9) . .
C53 C52 C54B 105.9(8) . .
C51 C52 C54A 128.9(3) . .
C53 C52 C54A 112.2(3) . .
C54B C52 C54A 13.0(10) . .
N43 C53 C52 125.7(2) . .
N43 C53 C56A 125.3(3) . .
C52 C53 C56A 108.9(3) . .
N43 C53 C56B 119.8(7) . .
C52 C53 C56B 114.3(7) . .
C56A C53 C56B 8.8(11) . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N45 C60 N44 122.3(2) . .
N45 C60 C61 122.7(3) . .
N44 C60 C61 115.0(2) . .
C62 C61 C60 121.5(3) . .
C62 C61 H61 119.3 . .
C60 C61 H61 119.3 . .
C61 C62 C63 116.4(2) . .
C61 C62 C68 122.3(3) . .
C63 C62 C68 121.3(3) . .
C64 C63 C62 118.5(3) . .
C64 C63 C65B 112.7(10) . .
C62 C63 C65B 128.6(9) . .
C64 C63 C65A 111.3(4) . .
C62 C63 C65A 130.2(4) . .
C65B C63 C65A 6(3) . .
N45 C64 C63 126.0(3) . .
N45 C64 C67B 129.5(9) . .
C63 C64 C67B 104.3(9) . .
N45 C64 C67A 122.7(3) . .
C63 C64 C67A 111.3(3) . .
C67B C64 C67A 9.6(11) . .
C62 C68 H68A 109.5 . .
C62 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C62 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C18 1.363(4) .
O1 C16 1.445(3) .
O2 C19 1.413(5) .
O2 C18 1.431(5) .
N1 C1 1.398(3) 2_455
N1 C1 1.398(3) .
N1 H1 0.8800 .
N2 C1 1.286(3) .
N2 C9 1.399(3) .
N3 C13 1.340(3) .
N3 C9 1.352(3) .
C1 C2 1.472(3) .
C2 C3 1.385(3) .
C2 C2 1.396(4) 2_455
C3 C4 1.393(3) .
C3 H3 0.9500 .
C4 C4 1.406(5) 2_455
C4 H4 0.9500 .
C9 C10 1.408(3) .
C10 C11 1.386(3) .
C10 H10 0.9500 .
C11 C12 1.395(3) .
C11 C17 1.502(3) .
C12 C13 1.401(3) .
C12 C14 1.499(4) .
C13 C16 1.510(3) .
C14 C15 1.550(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.538(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
O21 C38 1.400(6) .
O21 C36 1.435(4) .
O22 C39 1.393(5) .
O22 C38 1.427(6) .
N21 C21 1.398(3) 2_354
N21 C21 1.398(3) .
N21 H21 0.8800 .
N22 C21 1.281(3) .
N22 C29 1.402(3) .
N23 C33 1.343(3) .
N23 C29 1.348(3) .
C21 C22 1.474(3) .
C22 C23 1.387(3) .
C22 C22 1.393(4) 2_354
C23 C24 1.391(4) .
C23 H23 0.9500 .
C24 C24 1.403(5) 2_354
C24 H24 0.9500 .
C29 C30 1.406(3) .
C30 C31 1.386(3) .
C30 H30 0.9500 .
C31 C32 1.391(4) .
C31 C37 1.502(3) .
C32 C33 1.394(3) .
C32 C34 1.501(4) .
C33 C36 1.512(4) .
C34 C35 1.536(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.540(4) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C54A C52 1.504(5) .
C54A C55A 1.543(6) .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C55A C56A 1.534(6) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
C56A O41A 1.422(6) .
C56A C53 1.513(5) .
C56A H56A 1.0000 .
C58A O42A 1.403(7) .
C58A O41A 1.423(7) .
C58A H58A 0.9900 .
C58A H58B 0.9900 .
C59A O42A 1.434(5) .
C59A H59A 0.9800 .
C59A H59B 0.9800 .
C59A H59C 0.9800 .
C54B C52 1.482(17) .
C54B C55B 1.523(16) .
C54B H54C 0.9900 .
C54B H54D 0.9900 .
C55B C56B 1.554(18) .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
C56B O41B 1.435(17) .
C56B C53 1.521(17) .
C56B H56B 1.0000 .
C58B O42B 1.394(18) .
C58B O41B 1.430(19) .
C58B H58C 0.9900 .
C58B H58D 0.9900 .
C59B O42B 1.432(16) .
C59B H59D 0.9800 .
C59B H59E 0.9800 .
C59B H59F 0.9800 .
C65A C63 1.505(7) .
C65A C66A 1.575(11) .
C65A H65A 0.9900 .
C65A H65B 0.9900 .
C66A C67A 1.552(6) .
C66A H66A 0.9900 .
C66A H66B 0.9900 .
C67A O43A 1.425(5) .
C67A C64 1.521(6) .
C67A H67A 1.0000 .
C69A O44A 1.394(9) .
C69A O43A 1.424(9) .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
C70A O44A 1.428(6) .
C70A H70A 0.9800 .
C70A H70B 0.9800 .
C70A H70C 0.9800 .
C65B C63 1.504(16) .
C65B C66B 1.563(19) .
C65B H65C 0.9900 .
C65B H65D 0.9900 .
C66B C67B 1.517(16) .
C66B H66C 0.9900 .
C66B H66D 0.9900 .
C67B O43B 1.396(16) .
C67B C64 1.494(16) .
C67B H67B 1.0000 .
C69B O44B 1.405(17) .
C69B O43B 1.441(18) .
C69B H69C 0.9900 .
C69B H69D 0.9900 .
C70B O44B 1.416(15) .
C70B H70D 0.9800 .
C70B H70E 0.9800 .
C70B H70F 0.9800 .
N41 C41 1.393(4) .
N41 C44 1.395(3) .
N41 H41 0.8800 .
N42 C41 1.286(4) .
N42 C49 1.398(3) .
N43 C53 1.338(3) .
N43 C49 1.349(3) .
N44 C44 1.284(4) .
N44 C60 1.394(4) .
N45 C64 1.344(4) .
N45 C60 1.347(3) .
C41 C42 1.469(4) .
C42 C43 1.390(5) .
C42 C45 1.398(4) .
C43 C48 1.397(4) .
C43 C44 1.471(4) .
C45 C46 1.391(5) .
C45 H45 0.9500 .
C46 C47 1.381(7) .
C46 H46 0.9500 .
C47 C48 1.400(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.403(4) .
C50 C51 1.380(4) .
C50 H50 0.9500 .
C51 C52 1.394(4) .
C51 C57 1.503(4) .
C52 C53 1.401(3) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C60 C61 1.409(4) .
C61 C62 1.371(5) .
C61 H61 0.9500 .
C62 C63 1.403(4) .
C62 C68 1.505(4) .
C63 C64 1.389(3) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
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
C9 N2 C1 N1 1.9(4) . .
C9 N2 C1 C2 -179.1(2) . .
C1 N1 C1 N2 178.9(3) 2_455 .
C1 N1 C1 C2 -0.18(10) 2_455 .
N2 C1 C2 C3 2.1(4) . .
N1 C1 C2 C3 -178.6(2) . .
N2 C1 C2 C2 -178.8(2) . 2_455
N1 C1 C2 C2 0.5(3) . 2_455
C2 C2 C3 C4 1.6(4) 2_455 .
C1 C2 C3 C4 -179.4(2) . .
C2 C3 C4 C4 -0.4(4) . 2_455
C13 N3 C9 N2 176.6(2) . .
C13 N3 C9 C10 -0.7(3) . .
C1 N2 C9 N3 8.6(4) . .
C1 N2 C9 C10 -173.8(2) . .
N3 C9 C10 C11 0.1(4) . .
N2 C9 C10 C11 -177.4(2) . .
C9 C10 C11 C12 0.1(3) . .
C9 C10 C11 C17 179.3(2) . .
C10 C11 C12 C13 0.3(3) . .
C17 C11 C12 C13 -178.9(2) . .
C10 C11 C12 C14 178.0(2) . .
C17 C11 C12 C14 -1.3(4) . .
C9 N3 C13 C12 1.2(4) . .
C9 N3 C13 C16 -174.5(2) . .
C11 C12 C13 N3 -1.1(4) . .
C14 C12 C13 N3 -179.1(2) . .
C11 C12 C13 C16 175.2(2) . .
C14 C12 C13 C16 -2.8(3) . .
C11 C12 C14 C15 169.4(3) . .
C13 C12 C14 C15 -12.8(3) . .
C12 C14 C15 C16 23.2(3) . .
C18 O1 C16 C13 -85.5(3) . .
C18 O1 C16 C15 163.1(3) . .
N3 C13 C16 O1 79.2(3) . .
C12 C13 C16 O1 -97.1(2) . .
N3 C13 C16 C15 -166.3(2) . .
C12 C13 C16 C15 17.4(3) . .
C14 C15 C16 O1 91.1(2) . .
C14 C15 C16 C13 -24.8(3) . .
C16 O1 C18 O2 -76.1(3) . .
C19 O2 C18 O1 -67.5(4) . .
C29 N22 C21 N21 2.0(4) . .
C29 N22 C21 C22 -178.2(2) . .
C21 N21 C21 N22 179.7(3) 2_354 .
C21 N21 C21 C22 -0.10(11) 2_354 .
N22 C21 C22 C23 1.0(4) . .
N21 C21 C22 C23 -179.2(2) . .
N22 C21 C22 C22 -179.6(2) . 2_354
N21 C21 C22 C22 0.3(3) . 2_354
C22 C22 C23 C24 1.0(4) 2_354 .
C21 C22 C23 C24 -179.7(2) . .
C22 C23 C24 C24 -0.3(5) . 2_354
C33 N23 C29 N22 176.2(2) . .
C33 N23 C29 C30 -1.5(4) . .
C21 N22 C29 N23 9.7(4) . .
C21 N22 C29 C30 -172.4(2) . .
N23 C29 C30 C31 1.0(4) . .
N22 C29 C30 C31 -176.9(2) . .
C29 C30 C31 C32 0.6(4) . .
C29 C30 C31 C37 -179.7(2) . .
C30 C31 C32 C33 -1.4(4) . .
C37 C31 C32 C33 178.9(2) . .
C30 C31 C32 C34 177.4(3) . .
C37 C31 C32 C34 -2.3(4) . .
C29 N23 C33 C32 0.6(4) . .
C29 N23 C33 C36 -175.5(2) . .
C31 C32 C33 N23 0.9(4) . .
C34 C32 C33 N23 -178.2(3) . .
C31 C32 C33 C36 177.4(2) . .
C34 C32 C33 C36 -1.6(3) . .
C31 C32 C34 C35 169.0(3) . .
C33 C32 C34 C35 -12.1(3) . .
C32 C34 C35 C36 20.7(3) . .
C38 O21 C36 C33 -99.5(3) . .
C38 O21 C36 C35 147.4(3) . .
N23 C33 C36 O21 74.0(3) . .
C32 C33 C36 O21 -102.7(3) . .
N23 C33 C36 C35 -168.8(3) . .
C32 C33 C36 C35 14.6(3) . .
C34 C35 C36 O21 95.5(3) . .
C34 C35 C36 C33 -21.6(3) . .
C36 O21 C38 O22 -76.3(4) . .
C39 O22 C38 O21 -67.9(4) . .
C52 C54A C55A C56A 24.1(5) . .
C54A C55A C56A O41A 85.7(4) . .
C54A C55A C56A C53 -28.5(5) . .
C53 C56A O41A C58A -84.3(5) . .
C55A C56A O41A C58A 165.5(4) . .
O42A C58A O41A C56A -108.4(4) . .
O41A C58A O42A C59A -69.4(5) . .
C52 C54B C55B C56B -14(2) . .
C54B C55B C56B O41B 143.7(17) . .
C54B C55B C56B C53 19(2) . .
O42B C58B O41B C56B 101(3) . .
C53 C56B O41B C58B 50(2) . .
C55B C56B O41B C58B -65(2) . .
O41B C58B O42B C59B 64(3) . .
C63 C65A C66A C67A -23.3(10) . .
C65A C66A C67A O43A 148.7(7) . .
C65A C66A C67A C64 22.5(8) . .
O44A C69A O43A C67A 97.5(5) . .
C64 C67A O43A C69A 51.2(6) . .
C66A C67A O43A C69A -68.4(5) . .
O43A C69A O44A C70A 68.1(5) . .
C63 C65B C66B C67B 38(3) . .
C65B C66B C67B O43B 77(2) . .
C65B C66B C67B C64 -42(2) . .
C64 C67B O43B C69B -80.9(19) . .
C66B C67B O43B C69B 162.5(15) . .
O44B C69B O43B C67B -107(2) . .
O43B C69B O44B C70B -65(3) . .
C49 N42 C41 N41 0.3(5) . .
C49 N42 C41 C42 177.5(2) . .
C44 N41 C41 N42 176.5(3) . .
C44 N41 C41 C42 -1.0(3) . .
N42 C41 C42 C43 -175.5(3) . .
N41 C41 C42 C43 2.4(3) . .
N42 C41 C42 C45 4.3(4) . .
N41 C41 C42 C45 -177.8(3) . .
C45 C42 C43 C48 -2.3(5) . .
C41 C42 C43 C48 177.4(3) . .
C45 C42 C43 C44 177.3(3) . .
C41 C42 C43 C44 -2.9(3) . .
C60 N44 C44 N41 -0.2(5) . .
C60 N44 C44 C43 177.1(3) . .
C41 N41 C44 N44 176.9(3) . .
C41 N41 C44 C43 -0.8(3) . .
C42 C43 C44 N44 -175.6(3) . .
C48 C43 C44 N44 4.0(5) . .
C42 C43 C44 N41 2.4(3) . .
C48 C43 C44 N41 -178.1(3) . .
C43 C42 C45 C46 1.3(4) . .
C41 C42 C45 C46 -178.4(3) . .
C42 C45 C46 C47 0.0(5) . .
C45 C46 C47 C48 -0.2(6) . .
C42 C43 C48 C47 2.0(5) . .
C44 C43 C48 C47 -177.5(3) . .
C46 C47 C48 C43 -0.8(5) . .
C53 N43 C49 N42 -178.5(2) . .
C53 N43 C49 C50 1.4(3) . .
C41 N42 C49 N43 2.7(4) . .
C41 N42 C49 C50 -177.2(2) . .
N43 C49 C50 C51 -2.7(4) . .
N42 C49 C50 C51 177.2(2) . .
C49 C50 C51 C52 0.8(4) . .
C49 C50 C51 C57 -179.6(2) . .
C50 C51 C52 C53 2.0(4) . .
C57 C51 C52 C53 -177.5(2) . .
C50 C51 C52 C54B 165.9(14) . .
C57 C51 C52 C54B -13.7(15) . .
C50 C51 C52 C54A -178.0(4) . .
C57 C51 C52 C54A 2.4(5) . .
C55B C54B C52 C51 -163.3(9) . .
C55B C54B C52 C53 2(2) . .
C55B C54B C52 C54A 123(6) . .
C55A C54A C52 C51 169.6(3) . .
C55A C54A C52 C53 -10.5(4) . .
C55A C54A C52 C54B -74(5) . .
C49 N43 C53 C52 1.8(3) . .
C49 N43 C53 C56A -173.6(4) . .
C49 N43 C53 C56B 178.2(12) . .
C51 C52 C53 N43 -3.6(4) . .
C54B C52 C53 N43 -171.5(12) . .
C54A C52 C53 N43 176.5(3) . .
C51 C52 C53 C56A 172.4(3) . .
C54B C52 C53 C56A 4.5(12) . .
C54A C52 C53 C56A -7.5(4) . .
C51 C52 C53 C56B 179.8(12) . .
C54B C52 C53 C56B 11.9(16) . .
C54A C52 C53 C56B -0.2(12) . .
O41A C56A C53 N43 84.5(4) . .
C55A C56A C53 N43 -161.7(3) . .
O41A C56A C53 C52 -91.5(3) . .
C55A C56A C53 C52 22.2(5) . .
O41A C56A C53 C56B 139(6) . .
C55A C56A C53 C56B -108(6) . .
O41B C56B C53 N43 43(2) . .
C55B C56B C53 N43 163.1(9) . .
O41B C56B C53 C52 -140.0(13) . .
C55B C56B C53 C52 -20.0(17) . .
O41B C56B C53 C56A -87(7) . .
C55B C56B C53 C56A 33(5) . .
C64 N45 C60 N44 -179.2(2) . .
C64 N45 C60 C61 0.3(3) . .
C44 N44 C60 N45 0.5(4) . .
C44 N44 C60 C61 -179.0(2) . .
N45 C60 C61 C62 -1.2(4) . .
N44 C60 C61 C62 178.4(2) . .
C60 C61 C62 C63 0.5(4) . .
C60 C61 C62 C68 -179.4(2) . .
C61 C62 C63 C64 1.0(4) . .
C68 C62 C63 C64 -179.1(2) . .
C61 C62 C63 C65B 176(3) . .
C68 C62 C63 C65B -4(3) . .
C61 C62 C63 C65A -177.3(10) . .
C68 C62 C63 C65A 2.6(10) . .
C66B C65B C63 C64 -24(4) . .
C66B C65B C63 C62 161.5(12) . .
C66B C65B C63 C65A 53(15) . .
C66A C65A C63 C64 15.5(11) . .
C66A C65A C63 C62 -166.1(3) . .
C66A C65A C63 C65B -90(18) . .
C60 N45 C64 C63 1.3(4) . .
C60 N45 C64 C67B -172.8(10) . .
C60 N45 C64 C67A 178.9(3) . .
C62 C63 C64 N45 -2.0(4) . .
C65B C63 C64 N45 -177(2) . .
C65A C63 C64 N45 176.6(8) . .
C62 C63 C64 C67B 173.3(8) . .
C65B C63 C64 C67B -2(3) . .
C65A C63 C64 C67B -8.1(11) . .
C62 C63 C64 C67A -179.8(3) . .
C65B C63 C64 C67A 5(2) . .
C65A C63 C64 C67A -1.2(8) . .
O43B C67B C64 N45 82.6(17) . .
C66B C67B C64 N45 -156.4(10) . .
O43B C67B C64 C63 -92.5(13) . .
C66B C67B C64 C63 28.5(15) . .
O43B C67B C64 C67A 129(6) . .
C66B C67B C64 C67A -110(5) . .
O43A C67A C64 N45 42.4(5) . .
C66A C67A C64 N45 168.3(3) . .
O43A C67A C64 C63 -139.7(3) . .
C66A C67A C64 C63 -13.8(4) . .
O43A C67A C64 C67B -96(5) . .
C66A C67A C64 C67B 30(5) . .
