#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:13:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179744 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004027.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_7004027
loop_
_publ_author_name
'Lu, Zhengliang'
'Costa, José Sánchez'
'Roubeau, Olivier'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Teat, Simon J.'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 A copper complex bearing a TEMPO moiety as catalyst for the aerobic
 oxidation of primary alcohols
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              3567
_journal_page_last               3573
_journal_paper_doi               10.1039/b802109k
_journal_year                    2008
_chemical_formula_sum            'C36 H38 N9 O3'
_chemical_formula_weight         648.79
_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                106.96(3)
_cell_angle_beta                 95.71(3)
_cell_angle_gamma                107.34(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4680(19)
_cell_length_b                   12.639(3)
_cell_length_c                   15.721(3)
_cell_measurement_reflns_used    20141
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1681.5(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14725
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7687
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0598
_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)+(0.0793P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                4215
_reflns_number_total             7687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802109k.txt
_cod_data_source_block           7b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1681.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004027
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
N1 N 0.0791(2) 0.89933(18) 0.02996(13) 0.0269(5) Uani 1 1 d . . .
C2 C 0.1463(2) 0.8536(2) 0.08070(16) 0.0234(5) Uani 1 1 d . . .
N3 N 0.1749(2) 0.75380(17) 0.05565(13) 0.0243(4) Uani 1 1 d . . .
C4 C 0.1362(3) 0.6975(2) -0.03464(16) 0.0241(5) Uani 1 1 d . . .
N5 N 0.0696(2) 0.73189(17) -0.09527(13) 0.0249(4) Uani 1 1 d . . .
C6 C 0.0373(3) 0.8302(2) -0.05941(16) 0.0241(5) Uani 1 1 d . . .
N7 N -0.0425(2) 0.86321(19) -0.11559(14) 0.0313(5) Uani 1 1 d . . .
H7A H -0.0593 0.9299 -0.0941 0.038 Uiso 1 1 calc R . .
C8 C -0.1024(3) 0.7922(2) -0.21141(16) 0.0290(6) Uani 1 1 d . . .
H8A H -0.0839 0.7159 -0.2224 0.035 Uiso 1 1 calc R . .
C9 C -0.2708(3) 0.7654(2) -0.23809(16) 0.0294(6) Uani 1 1 d . . .
H9A H -0.2897 0.8400 -0.2314 0.035 Uiso 1 1 calc R . .
H9B H -0.3223 0.7304 -0.1959 0.035 Uiso 1 1 calc R . .
C10 C -0.3394(3) 0.6807(2) -0.33587(17) 0.0324(6) Uani 1 1 d . . .
C11 C -0.4966(3) 0.6820(3) -0.3660(2) 0.0436(7) Uani 1 1 d . . .
H11A H -0.5391 0.6279 -0.4285 0.065 Uiso 1 1 calc R . .
H11B H -0.4898 0.7619 -0.3632 0.065 Uiso 1 1 calc R . .
H11C H -0.5620 0.6571 -0.3258 0.065 Uiso 1 1 calc R . .
C12 C -0.3515(4) 0.5537(3) -0.3449(2) 0.0468(8) Uani 1 1 d . . .
H12A H -0.3950 0.5023 -0.4081 0.070 Uiso 1 1 calc R . .
H12B H -0.4167 0.5265 -0.3053 0.070 Uiso 1 1 calc R . .
H12C H -0.2507 0.5512 -0.3271 0.070 Uiso 1 1 calc R . .
N13 N -0.2429(2) 0.72112(19) -0.39821(14) 0.0316(5) Uani 1 1 d . . .
O14 O -0.3009(2) 0.67139(18) -0.48379(12) 0.0440(5) Uani 1 1 d . . .
C15 C -0.0744(3) 0.7760(2) -0.37323(17) 0.0326(6) Uani 1 1 d . . .
C16 C -0.0263(3) 0.8521(3) -0.4322(2) 0.0417(7) Uani 1 1 d . . .
H16A H -0.0702 0.9147 -0.4190 0.063 Uiso 1 1 calc R . .
H16B H -0.0620 0.8031 -0.4965 0.063 Uiso 1 1 calc R . .
H16C H 0.0842 0.8872 -0.4190 0.063 Uiso 1 1 calc R . .
C17 C -0.0057(3) 0.6763(3) -0.3942(2) 0.0451(8) Uani 1 1 d . . .
H17A H -0.0364 0.6279 -0.3561 0.068 Uiso 1 1 calc R . .
H17B H 0.1048 0.7110 -0.3814 0.068 Uiso 1 1 calc R . .
H17C H -0.0421 0.6271 -0.4583 0.068 Uiso 1 1 calc R . .
C18 C -0.0248(3) 0.8528(2) -0.27309(17) 0.0319(6) Uani 1 1 d . . .
H18A H 0.0860 0.8746 -0.2545 0.038 Uiso 1 1 calc R . .
H18B H -0.0471 0.9263 -0.2653 0.038 Uiso 1 1 calc R . .
N19 N 0.1662(2) 0.59512(17) -0.06871(13) 0.0248(4) Uani 1 1 d . . .
C20 C 0.2418(2) 0.5472(2) -0.01351(16) 0.0233(5) Uani 1 1 d . . .
C21 C 0.3695(3) 0.6180(2) 0.05457(16) 0.0273(5) Uani 1 1 d . . .
H21A H 0.4087 0.7005 0.0662 0.033 Uiso 1 1 calc R . .
C22 C 0.4387(3) 0.5673(2) 0.10495(17) 0.0305(6) Uani 1 1 d . . .
H22A H 0.5243 0.6155 0.1523 0.037 Uiso 1 1 calc R . .
C23 C 0.3848(3) 0.4475(2) 0.08725(18) 0.0319(6) Uani 1 1 d . . .
H23A H 0.4331 0.4136 0.1224 0.038 Uiso 1 1 calc R . .
C24 C 0.2603(3) 0.3764(2) 0.01833(18) 0.0326(6) Uani 1 1 d . . .
H24A H 0.2240 0.2936 0.0056 0.039 Uiso 1 1 calc R . .
C25 C 0.1887(3) 0.4263(2) -0.03197(17) 0.0273(5) Uani 1 1 d . . .
H25A H 0.1030 0.3776 -0.0791 0.033 Uiso 1 1 calc R . .
C26 C 0.1067(3) 0.5264(2) -0.16362(16) 0.0241(5) Uani 1 1 d . . .
C27 C -0.0470(3) 0.4669(2) -0.19462(16) 0.0277(5) Uani 1 1 d . . .
H27A H -0.1141 0.4715 -0.1537 0.033 Uiso 1 1 calc R . .
C28 C -0.1024(3) 0.4007(2) -0.28568(17) 0.0302(6) Uani 1 1 d . . .
H28A H -0.2078 0.3597 -0.3074 0.036 Uiso 1 1 calc R . .
C29 C -0.0038(3) 0.3938(2) -0.34546(17) 0.0326(6) Uani 1 1 d . . .
H29A H -0.0422 0.3485 -0.4080 0.039 Uiso 1 1 calc R . .
C30 C 0.1500(3) 0.4528(2) -0.31418(18) 0.0359(6) Uani 1 1 d . . .
H30A H 0.2172 0.4478 -0.3550 0.043 Uiso 1 1 calc R . .
C31 C 0.2056(3) 0.5191(2) -0.22288(17) 0.0300(6) Uani 1 1 d . . .
H31A H 0.3111 0.5594 -0.2009 0.036 Uiso 1 1 calc R . .
O32 O 0.18692(18) 0.91931(15) 0.16998(11) 0.0282(4) Uani 1 1 d . . .
C33 C 0.2354(3) 0.8651(2) 0.23129(16) 0.0281(6) Uani 1 1 d . . .
H33A H 0.2923 0.8152 0.2022 0.034 Uiso 1 1 calc R . .
H33B H 0.1465 0.8147 0.2464 0.034 Uiso 1 1 calc R . .
C34 C 0.3346(3) 0.9611(2) 0.31622(17) 0.0302(6) Uani 1 1 d . . .
H34A H 0.4260 1.0093 0.3016 0.036 Uiso 1 1 calc R . .
H34B H 0.2793 1.0131 0.3439 0.036 Uiso 1 1 calc R . .
N35 N 0.3775(2) 0.90589(19) 0.37925(13) 0.0287(5) Uani 1 1 d . . .
N36 N 0.2909(2) 0.8928(2) 0.44194(14) 0.0353(5) Uani 1 1 d . . .
C37 C 0.3491(3) 0.8349(3) 0.48602(18) 0.0378(6) Uani 1 1 d . . .
H37A H 0.3125 0.8139 0.5351 0.045 Uiso 1 1 calc R . .
C38 C 0.4689(3) 0.8088(2) 0.45219(18) 0.0354(6) Uani 1 1 d . . .
H38A H 0.5268 0.7677 0.4723 0.043 Uiso 1 1 calc R . .
C39 C 0.4864(3) 0.8552(2) 0.38305(17) 0.0295(6) Uani 1 1 d . . .
C40 C 0.5994(3) 0.8532(2) 0.32518(18) 0.0307(6) Uani 1 1 d . . .
C41 C 0.7166(3) 0.8147(3) 0.3463(2) 0.0464(8) Uani 1 1 d . . .
H41A H 0.7254 0.7916 0.3984 0.056 Uiso 1 1 calc R . .
C42 C 0.8204(3) 0.8103(3) 0.2908(2) 0.0510(8) Uani 1 1 d . . .
H42A H 0.9012 0.7840 0.3042 0.061 Uiso 1 1 calc R . .
C43 C 0.8058(3) 0.8441(2) 0.2165(2) 0.0422(7) Uani 1 1 d . . .
H43A H 0.8762 0.8422 0.1775 0.051 Uiso 1 1 calc R . .
C44 C 0.6871(3) 0.8807(3) 0.1996(2) 0.0424(7) Uani 1 1 d . . .
H44A H 0.6766 0.9031 0.1473 0.051 Uiso 1 1 calc R . .
N45 N 0.5842(2) 0.8869(2) 0.25230(16) 0.0376(6) Uani 1 1 d . . .
C46 C 0.537(2) 1.1197(12) 0.0814(11) 0.067(2) Uani 0.50 1 d PU . .
O47 O 0.4809(7) 1.1735(6) 0.0501(5) 0.0869(19) Uani 0.50 1 d PU . .
C48 C 0.6137(9) 1.1529(7) 0.1774(6) 0.0607(16) Uani 0.50 1 d PU . .
O49 O 0.542(2) 1.0180(11) 0.0357(8) 0.076(2) Uani 0.50 1 d PU . .
C50 C 0.461(4) 0.983(2) -0.0582(17) 0.115(5) Uani 0.50 1 d PDU . .
C51 C 0.463(3) 0.8577(17) -0.1013(16) 0.127(5) Uani 0.50 1 d PDU . .
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
C2 N1 C6 112.20(19) . . ?
N3 C2 N1 128.9(2) . . ?
N3 C2 O32 117.5(2) . . ?
N1 C2 O32 113.58(19) . . ?
C2 N3 C4 113.0(2) . . ?
N5 C4 N3 125.7(2) . . ?
N5 C4 N19 116.2(2) . . ?
N3 C4 N19 118.1(2) . . ?
C4 N5 C6 114.7(2) . . ?
N7 C6 N5 117.7(2) . . ?
N7 C6 N1 117.2(2) . . ?
N5 C6 N1 125.2(2) . . ?
C6 N7 C8 122.2(2) . . ?
C6 N7 H7A 118.9 . . ?
C8 N7 H7A 118.9 . . ?
N7 C8 C9 112.2(2) . . ?
N7 C8 C18 111.7(2) . . ?
C9 C8 C18 108.0(2) . . ?
N7 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C18 C8 H8A 108.3 . . ?
C8 C9 C10 113.2(2) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
N13 C10 C11 107.6(2) . . ?
N13 C10 C9 109.2(2) . . ?
C11 C10 C9 110.2(2) . . ?
N13 C10 C12 109.4(2) . . ?
C11 C10 C12 108.6(2) . . ?
C9 C10 C12 111.7(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O14 N13 C15 116.1(2) . . ?
O14 N13 C10 115.8(2) . . ?
C15 N13 C10 124.0(2) . . ?
N13 C15 C18 110.09(19) . . ?
N13 C15 C16 107.4(2) . . ?
C18 C15 C16 109.7(2) . . ?
N13 C15 C17 108.5(2) . . ?
C18 C15 C17 111.4(2) . . ?
C16 C15 C17 109.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C18 C15 113.0(2) . . ?
C8 C18 H18A 109.0 . . ?
C15 C18 H18A 109.0 . . ?
C8 C18 H18B 109.0 . . ?
C15 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C4 N19 C20 123.7(2) . . ?
C4 N19 C26 118.03(19) . . ?
C20 N19 C26 118.05(18) . . ?
C25 C20 C21 119.8(2) . . ?
C25 C20 N19 118.3(2) . . ?
C21 C20 N19 121.9(2) . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25A 120.0 . . ?
C20 C25 H25A 120.0 . . ?
C27 C26 C31 120.5(2) . . ?
C27 C26 N19 120.2(2) . . ?
C31 C26 N19 119.3(2) . . ?
C26 C27 C28 119.5(2) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C30 C31 C26 119.9(2) . . ?
C30 C31 H31A 120.1 . . ?
C26 C31 H31A 120.1 . . ?
C2 O32 C33 116.46(18) . . ?
O32 C33 C34 108.41(19) . . ?
O32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
O32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
N35 C34 C33 108.1(2) . . ?
N35 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
N35 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N36 N35 C39 111.9(2) . . ?
N36 N35 C34 117.0(2) . . ?
C39 N35 C34 130.9(2) . . ?
C37 N36 N35 104.3(2) . . ?
N36 C37 C38 112.4(2) . . ?
N36 C37 H37A 123.8 . . ?
C38 C37 H37A 123.8 . . ?
C39 C38 C37 105.4(2) . . ?
C39 C38 H38A 127.3 . . ?
C37 C38 H38A 127.3 . . ?
N35 C39 C38 106.0(2) . . ?
N35 C39 C40 126.3(2) . . ?
C38 C39 C40 127.7(2) . . ?
N45 C40 C41 121.8(2) . . ?
N45 C40 C39 118.8(2) . . ?
C41 C40 C39 119.3(2) . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 H41A 120.4 . . ?
C40 C41 H41A 120.4 . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C44 118.2(3) . . ?
C42 C43 H43A 120.9 . . ?
C44 C43 H43A 120.9 . . ?
N45 C44 C43 124.1(3) . . ?
N45 C44 H44A 117.9 . . ?
C43 C44 H44A 117.9 . . ?
C40 N45 C44 117.2(2) . . ?
C51 C46 O47 78(6) 2_675 . ?
C51 C46 C50 139(7) 2_675 2_675 ?
O47 C46 C50 137(2) . 2_675 ?
C51 C46 O49 156(6) 2_675 . ?
O47 C46 O49 123.8(13) . . ?
C51 C46 C48 50(6) 2_675 . ?
O47 C46 C48 127.4(12) . . ?
C50 C46 C48 95.2(17) 2_675 . ?
O49 C46 C48 108.8(9) . . ?
C51 C48 C50 49.3(10) 2_675 2_675 ?
C50 O49 O49 136(10) 2_675 2_675 ?
C50 O49 C46 74(5) 2_675 . ?
O49 O49 C46 108.6(12) 2_675 . ?
C50 O49 C50 146(8) 2_675 . ?
C46 O49 C50 109.1(9) . . ?
C50 O49 C51 69(5) 2_675 2_675 ?
O49 O49 C51 112.6(17) 2_675 2_675 ?
C50 O49 C51 113.6(12) . 2_675 ?
O49 C50 C46 90(6) 2_675 2_675 ?
C46 C50 O49 96(2) 2_675 . ?
O49 C50 C51 99(5) 2_675 . ?
O49 C50 C51 103.4(15) . . ?
C46 C50 C50 95(2) 2_675 2_675 ?
C51 C50 C50 103(2) . 2_675 ?
O49 C50 C48 129(7) 2_675 2_675 ?
C46 C50 C48 47.1(13) 2_675 2_675 ?
O49 C50 C48 142.9(14) . 2_675 ?
C50 C50 C48 142(2) 2_675 2_675 ?
C46 C51 O47 84(6) 2_675 2_675 ?
C46 C51 C48 117(7) 2_675 2_675 ?
O47 C51 C48 156.1(18) 2_675 2_675 ?
O47 C51 C50 112.3(16) 2_675 . ?
C48 C51 C50 91.2(17) 2_675 . ?
O47 C51 O49 101.5(17) 2_675 2_675 ?
C48 C51 O49 101.3(18) 2_675 2_675 ?
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
N1 C2 1.327(3) . ?
N1 C6 1.364(3) . ?
C2 N3 1.325(3) . ?
C2 O32 1.353(3) . ?
N3 C4 1.344(3) . ?
C4 N5 1.334(3) . ?
C4 N19 1.374(3) . ?
N5 C6 1.345(3) . ?
C6 N7 1.339(3) . ?
N7 C8 1.461(3) . ?
N7 H7A 0.8800 . ?
C8 C9 1.515(3) . ?
C8 C18 1.519(3) . ?
C8 H8A 1.0000 . ?
C9 C10 1.535(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N13 1.500(3) . ?
C10 C11 1.523(4) . ?
C10 C12 1.537(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N13 O14 1.289(3) . ?
N13 C15 1.496(3) . ?
C15 C18 1.527(4) . ?
C15 C16 1.529(4) . ?
C15 C17 1.551(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N19 C20 1.441(3) . ?
N19 C26 1.443(3) . ?
C20 C25 1.388(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.382(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.383(3) . ?
C26 C31 1.389(3) . ?
C27 C28 1.384(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.387(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
O32 C33 1.447(3) . ?
C33 C34 1.504(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N35 1.458(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N35 N36 1.359(3) . ?
N35 C39 1.371(3) . ?
N36 C37 1.334(3) . ?
C37 C38 1.385(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.379(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.473(4) . ?
C40 N45 1.343(3) . ?
C40 C41 1.386(4) . ?
C41 C42 1.380(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.364(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.368(4) . ?
C43 H43A 0.9500 . ?
C44 N45 1.345(3) . ?
C44 H44A 0.9500 . ?
C46 C51 0.36(3) 2_675 ?
C46 O47 1.161(14) . ?
C46 C50 1.24(3) 2_675 ?
C46 O49 1.293(14) . ?
C46 C48 1.487(19) . ?
O47 C51 1.14(3) 2_675 ?
C48 C51 1.29(3) 2_675 ?
O49 C50 0.36(4) 2_675 ?
O49 O49 1.19(3) 2_675 ?
O49 C50 1.466(16) . ?
O49 C51 1.63(2) 2_675 ?
C50 O49 0.36(4) 2_675 ?
C50 C46 1.24(3) 2_675 ?
C50 C51 1.532(18) . ?
C51 C46 0.36(3) 2_675 ?
C51 O47 1.14(3) 2_675 ?
C51 C48 1.29(3) 2_675 ?
C51 O49 1.63(2) 2_675 ?
