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#$Date: 2025-07-06 17:33:30 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/40/1574089.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_1574089
loop_
_publ_author_name
'Martínez-Vivas, Sebastián'
'Poyatos, Macarena'
'Peris, Eduardo'
_publ_section_title
;
 Fluoride-induced redox-switchable behaviour of a palladium(ii)/(iv)
 couple
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6257
_journal_page_last               6264
_journal_paper_doi               10.1039/D4SC08203F
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(I), C39 H42 N6 O4'
_chemical_formula_sum            'C39 H42 I2 N6 O4'
_chemical_formula_weight         912.58
_chemical_name_systematic        'salt [1](I)2'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                106.528(3)
_cell_angle_beta                 102.260(3)
_cell_angle_gamma                90.213(3)
_cell_formula_units_Z            4
_cell_length_a                   14.2539(12)
_cell_length_b                   17.2346(16)
_cell_length_c                   17.3593(17)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      54.228
_cell_measurement_theta_min      4.846
_cell_volume                     3985.7(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            138674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.942
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.9291.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.185
_refine_diff_density_min         -3.078
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         16285
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0711P)²+37.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14145
_reflns_number_total             16285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08203f2.cif
_cod_data_source_block           24pfa002b
_cod_depositor_comments
'Adding full bibliography for 1574089--1574091.cif.'
_cod_database_code               1574089
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.697
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C48
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C14)
Uanis(C74) = Uanis(C75) = Uanis(C76) = Uanis(C77) = Uanis(C78)
Uanis(C39) = Uanis(C38) = Uanis(C35) = Uanis(C36) = Uanis(C37)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C74(H74)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C36(H36A,H36B), C38(H38A,H38B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C75(H75A,
 H75B), C77(H77A,H77B)
4.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C15(H15), C18(H18), C19(H19),
 C25(H25), C27(H27), C28(H28), C30(H30), C40(H40), C41(H41), C42(H42), C43(H43),
  C44(H44), C45(H45), C54(H54), C57(H57), C58(H58), C64(H64), C66(H66),
 C67(H67), C69(H69)
4.e Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C53(H53A,H53B,
 H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.16906(3) 0.71647(3) -0.07845(3) 0.03514(12) Uani 1 1 d . . . . .
I2 I 0.28766(3) 0.21485(3) -0.07859(3) 0.03423(12) Uani 1 1 d . . . . .
I3 I 0.00368(4) 0.56571(4) 0.35881(4) 0.05417(17) Uani 1 1 d . . . . .
I4 I 0.31920(5) 0.94026(4) 0.64002(4) 0.05815(18) Uani 1 1 d . . . . .
O1 O 0.3762(3) 0.5834(3) 0.0841(3) 0.0324(10) Uani 1 1 d . . . . .
O2 O 0.1489(3) 0.4280(3) -0.1278(3) 0.0392(12) Uani 1 1 d . . . . .
O3 O 0.6635(4) 0.6085(4) -0.1916(4) 0.0503(14) Uani 1 1 d . . . . .
O4 O 0.4497(5) 0.4301(4) -0.4000(3) 0.0548(15) Uani 1 1 d . . . . .
N1 N -0.0337(4) 0.7406(3) 0.2063(4) 0.0281(11) Uani 1 1 d . . . . .
N2 N 0.0454(4) 0.6522(3) 0.1352(3) 0.0256(11) Uani 1 1 d . . . . .
N3 N 0.1077(3) 0.3777(3) 0.1410(3) 0.0254(11) Uani 1 1 d . . . . .
N4 N 0.0711(4) 0.3139(3) 0.2225(4) 0.0308(12) Uani 1 1 d . . . . .
N5 N 0.2639(4) 0.5040(3) -0.0226(4) 0.0273(11) Uani 1 1 d . . . . .
N6 N 0.5596(5) 0.5179(5) -0.2964(4) 0.0504(18) Uani 1 1 d . . . . .
C1 C 0.0121(4) 0.6734(4) 0.2040(4) 0.0271(13) Uani 1 1 d . . . . .
H1 H 0.019902 0.645157 0.244376 0.033 Uiso 1 1 calc R U . . .
C2 C 0.0663(5) 0.3841(4) 0.2049(4) 0.0303(13) Uani 1 1 d . . . . .
H2 H 0.038430 0.430763 0.232790 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0279(5) 0.7645(4) 0.1386(5) 0.0321(14) Uani 1 1 d . . . . .
H3 H -0.053839 0.811306 0.126032 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0212(5) 0.7099(4) 0.0927(5) 0.0321(14) Uani 1 1 d . . . . .
H4 H 0.036262 0.710416 0.042140 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1391(5) 0.3003(4) 0.1173(4) 0.0302(14) Uani 1 1 d . . . . .
H5 H 0.171199 0.279193 0.073896 0.036 Uiso 1 1 calc R U . . .
C6 C 0.1151(5) 0.2608(4) 0.1682(4) 0.0309(14) Uani 1 1 d . . . . .
H6 H 0.126571 0.206162 0.166524 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0333(6) 0.2993(5) 0.2896(5) 0.0451(18) Uani 1 1 d . . . . .
H7A H -0.006083 0.247105 0.269497 0.054 Uiso 1 1 calc R U . . .
H7B H -0.008202 0.343070 0.309444 0.054 Uiso 1 1 calc R U . . .
C8 C 0.1202(10) 0.2967(9) 0.3629(7) 0.088(4) Uani 1 1 d . . . . .
H8A H 0.154552 0.247217 0.345115 0.105 Uiso 1 1 calc R U . . .
H8B H 0.166014 0.344180 0.374883 0.105 Uiso 1 1 calc R U . . .
C9 C 0.0907(11) 0.2972(9) 0.4367(8) 0.093(4) Uani 1 1 d . . . . .
H9A H 0.045666 0.249745 0.426954 0.112 Uiso 1 1 calc R U . . .
H9B H 0.058957 0.347364 0.457651 0.112 Uiso 1 1 calc R U . . .
C10 C 0.1859(15) 0.2930(11) 0.4987(10) 0.156(9) Uani 1 1 d . . . . .
H10A H 0.171588 0.293030 0.551462 0.234 Uiso 1 1 calc R U . . .
H10B H 0.216447 0.243145 0.476530 0.234 Uiso 1 1 calc R U . . .
H10C H 0.229651 0.340122 0.507026 0.234 Uiso 1 1 calc R U . . .
C11 C -0.0873(5) 0.7779(4) 0.2694(5) 0.0368(15) Uani 1 1 d . . . . .
H11A H -0.076066 0.749218 0.312179 0.044 Uiso 1 1 calc R U . . .
H11B H -0.156933 0.771098 0.243747 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0587(16) 0.8673(8) 0.3101(12) 0.136(5) Uani 1 1 d . . . . .
H12A H 0.011546 0.874513 0.333201 0.163 Uiso 1 1 calc R U . . .
H12B H -0.073404 0.896594 0.267934 0.163 Uiso 1 1 calc R U . . .
C13 C -0.1082(16) 0.9025(9) 0.3753(12) 0.136(5) Uani 1 1 d . . . . .
H13A H -0.172362 0.874340 0.364808 0.163 Uiso 1 1 calc R U . . .
H13B H -0.115425 0.961044 0.382520 0.163 Uiso 1 1 calc R U . . .
C14 C -0.0388(16) 0.8878(9) 0.4502(12) 0.136(5) Uani 1 1 d . . . . .
H14A H -0.064538 0.909260 0.499583 0.204 Uiso 1 1 calc R U . . .
H14B H -0.032152 0.829412 0.440522 0.204 Uiso 1 1 calc R U . . .
H14C H 0.024251 0.915303 0.458068 0.204 Uiso 1 1 calc R U . . .
C15 C 0.0724(4) 0.5130(4) 0.1337(4) 0.0268(13) Uani 1 1 d . . . . .
H15 H 0.026944 0.514679 0.166882 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1211(4) 0.4438(4) 0.1090(4) 0.0270(13) Uani 1 1 d . . . . .
C17 C 0.0923(4) 0.5796(4) 0.1084(4) 0.0269(13) Uani 1 1 d . . . . .
C18 C 0.1843(4) 0.4384(4) 0.0569(4) 0.0276(13) Uani 1 1 d . . . . .
H18 H 0.216109 0.390390 0.039313 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1557(4) 0.5777(4) 0.0577(4) 0.0279(13) Uani 1 1 d . . . . .
H19 H 0.169100 0.623965 0.041358 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1989(4) 0.5061(4) 0.0317(4) 0.0292(13) Uani 1 1 d . . . . .
C21 C 0.2283(4) 0.4624(4) -0.1058(4) 0.0289(13) Uani 1 1 d . . . . .
C22 C 0.3523(4) 0.5502(3) 0.0110(4) 0.0248(12) Uani 1 1 d . . . . .
C23 C 0.2920(4) 0.4640(4) -0.1622(4) 0.0274(13) Uani 1 1 d . . . . .
C24 C 0.4119(4) 0.5544(3) -0.0480(4) 0.0233(12) Uani 1 1 d . . . . .
C25 C 0.2638(5) 0.4222(4) -0.2442(5) 0.0335(14) Uani 1 1 d . . . . .
H25 H 0.203152 0.392119 -0.264376 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3808(4) 0.5099(3) -0.1316(4) 0.0232(12) Uani 1 1 d . . . . .
C27 C 0.4977(4) 0.6019(4) -0.0206(4) 0.0247(12) Uani 1 1 d . . . . .
H27 H 0.517931 0.631929 0.035855 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3233(5) 0.4233(4) -0.2984(5) 0.0362(15) Uani 1 1 d . . . . .
H28 H 0.303424 0.393271 -0.354894 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4404(4) 0.5125(4) -0.1868(4) 0.0249(12) Uani 1 1 d . . . . .
C30 C 0.5549(4) 0.6056(4) -0.0764(4) 0.0266(13) Uani 1 1 d . . . . .
H30 H 0.612884 0.639350 -0.057870 0.032 Uiso 1 1 calc R U . . .
C31 C 0.4112(5) 0.4680(4) -0.2700(4) 0.0317(14) Uani 1 1 d . . . . .
C32 C 0.5271(4) 0.5607(4) -0.1571(4) 0.0263(12) Uani 1 1 d . . . . .
C33 C 0.4733(6) 0.4694(5) -0.3278(5) 0.0421(17) Uani 1 1 d . . . . .
C34 C 0.5894(5) 0.5651(5) -0.2150(5) 0.0398(16) Uani 1 1 d . . . . .
C35 C 0.6239(11) 0.5169(12) -0.3553(10) 0.116(3) Uani 1 1 d . . . . .
H35 H 0.588687 0.476889 -0.407592 0.140 Uiso 1 1 calc R U . . .
C36 C 0.7108(11) 0.4819(12) -0.3362(10) 0.116(3) Uani 1 1 d . . . . .
H36A H 0.754684 0.523154 -0.291101 0.140 Uiso 1 1 calc R U . . .
H36B H 0.739766 0.470255 -0.384945 0.140 Uiso 1 1 calc R U . . .
C37 C 0.7089(11) 0.4029(11) -0.3098(9) 0.116(3) Uani 1 1 d . . . . .
H37A H 0.677649 0.411927 -0.263174 0.175 Uiso 1 1 calc R U . . .
H37B H 0.774977 0.388116 -0.293476 0.175 Uiso 1 1 calc R U . . .
H37C H 0.673024 0.358843 -0.356160 0.175 Uiso 1 1 calc R U . . .
C38 C 0.6172(11) 0.6030(12) -0.3774(10) 0.116(3) Uani 1 1 d . . . . .
H38A H 0.664411 0.642478 -0.333519 0.140 Uiso 1 1 calc R U . . .
H38B H 0.639735 0.594762 -0.429083 0.140 Uiso 1 1 calc R U . . .
C39 C 0.5330(11) 0.6390(12) -0.3868(9) 0.116(3) Uani 1 1 d . . . . .
H39A H 0.487184 0.605081 -0.435253 0.175 Uiso 1 1 calc R U . . .
H39B H 0.544215 0.692250 -0.394291 0.175 Uiso 1 1 calc R U . . .
H39C H 0.506773 0.645751 -0.337667 0.175 Uiso 1 1 calc R U . . .
O5 O 0.1718(3) 1.0910(3) -0.9180(3) 0.0364(11) Uani 1 1 d . . . . .
O6 O 0.2882(3) 0.9324(3) -1.1296(4) 0.0405(12) Uani 1 1 d . . . . .
O7 O -0.2711(4) 1.0888(5) -1.1907(4) 0.0587(17) Uani 1 1 d . . . . .
O8 O -0.1622(4) 0.9122(5) -1.3971(4) 0.0628(18) Uani 1 1 d . . . . .
N7 N 0.6477(4) 1.2413(3) -0.7888(4) 0.0291(12) Uani 1 1 d . . . . .
N8 N 0.5293(4) 1.1547(3) -0.8608(4) 0.0290(12) Uani 1 1 d . . . . .
N9 N 0.4631(4) 0.8785(3) -0.8618(4) 0.0261(11) Uani 1 1 d . . . . .
N10 N 0.5394(4) 0.8110(3) -0.7836(4) 0.0336(12) Uani 1 1 d . . . . .
N11 N 0.2273(4) 1.0088(3) -1.0241(4) 0.0299(12) Uani 1 1 d . . . . .
N12 N -0.2205(5) 0.9959(6) -1.2939(4) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.5993(4) 1.1739(4) -0.7918(5) 0.0298(14) Uani 1 1 d . . . . .
H40 H 0.611942 1.144706 -0.752294 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5374(5) 0.8811(4) -0.7996(5) 0.0344(15) Uani 1 1 d . . . . .
H41 H 0.581930 0.926541 -0.771299 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6077(4) 1.2659(4) -0.8562(5) 0.0309(14) Uani 1 1 d . . . . .
H42 H 0.628841 1.312569 -0.868338 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5331(5) 1.2127(4) -0.9026(5) 0.0317(14) Uani 1 1 d . . . . .
H43 H 0.491955 1.214371 -0.952883 0.038 Uiso 1 1 calc R U . . .
C44 C 0.4151(5) 0.8030(4) -0.8861(4) 0.0299(14) Uani 1 1 d . . . . .
H44 H 0.359051 0.784466 -0.928923 0.036 Uiso 1 1 calc R U . . .
C45 C 0.4624(5) 0.7604(4) -0.8378(4) 0.0313(14) Uani 1 1 d . . . . .
H45 H 0.446388 0.706020 -0.840289 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6158(6) 0.7889(5) -0.7231(6) 0.0478(19) Uani 1 1 d . . . . .
H46A H 0.627981 0.731304 -0.746243 0.057 Uiso 1 1 calc R U . . .
H46B H 0.675592 0.821813 -0.716550 0.057 Uiso 1 1 calc R U . . .
C47 C 0.5968(11) 0.7993(13) -0.6424(9) 0.132(8) Uani 1 1 d D . . . .
H47A H 0.650117 0.776471 -0.610930 0.159 Uiso 1 1 calc R U . . .
H47B H 0.601059 0.858402 -0.614654 0.159 Uiso 1 1 calc R U . . .
C48 C 0.5099(12) 0.7667(17) -0.6335(13) 0.180(12) Uani 1 1 d D . . . .
H48A H 0.503887 0.707579 -0.661286 0.216 Uiso 1 1 calc R U . . .
H48B H 0.455550 0.790801 -0.662372 0.216 Uiso 1 1 calc R U . . .
C49 C 0.5001(12) 0.7808(11) -0.5416(9) 0.113(5) Uani 1 1 d . . . . .
H49A H 0.446104 0.745897 -0.540867 0.170 Uiso 1 1 calc R U . . .
H49B H 0.488509 0.837743 -0.517842 0.170 Uiso 1 1 calc R U . . .
H49C H 0.559635 0.767553 -0.509245 0.170 Uiso 1 1 calc R U . . .
C50 C 0.7348(5) 1.2781(4) -0.7249(5) 0.0369(15) Uani 1 1 d . . . . .
H50A H 0.789746 1.276876 -0.751751 0.044 Uiso 1 1 calc R U . . .
H50B H 0.749306 1.244761 -0.686478 0.044 Uiso 1 1 calc R U . . .
C51 C 0.7262(7) 1.3640(5) -0.6763(7) 0.064(3) Uani 1 1 d . . . . .
H51A H 0.722294 1.398799 -0.713329 0.077 Uiso 1 1 calc R U . . .
H51B H 0.665063 1.366670 -0.657468 0.077 Uiso 1 1 calc R U . . .
C52 C 0.8052(9) 1.3974(7) -0.6043(8) 0.084(4) Uani 1 1 d . . . . .
H52A H 0.864913 1.398752 -0.624620 0.101 Uiso 1 1 calc R U . . .
H52B H 0.813084 1.358648 -0.571239 0.101 Uiso 1 1 calc R U . . .
C53 C 0.7990(15) 1.4804(10) -0.5468(10) 0.129(7) Uani 1 1 d . . . . .
H53A H 0.795752 1.520812 -0.577004 0.194 Uiso 1 1 calc R U . . .
H53B H 0.856017 1.493535 -0.501299 0.194 Uiso 1 1 calc R U . . .
H53C H 0.741091 1.480687 -0.524753 0.194 Uiso 1 1 calc R U . . .
C54 C 0.4984(4) 1.0151(4) -0.8657(4) 0.0289(13) Uani 1 1 d . . . . .
H54 H 0.560615 1.016254 -0.831996 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4354(4) 0.9456(4) -0.8925(4) 0.0269(13) Uani 1 1 d . . . . .
C56 C 0.4668(4) 1.0821(4) -0.8899(5) 0.0296(14) Uani 1 1 d . . . . .
C57 C 0.3465(4) 0.9424(4) -0.9455(4) 0.0298(14) Uani 1 1 d . . . . .
H57 H 0.304821 0.894450 -0.965223 0.036 Uiso 1 1 calc R U . . .
C58 C 0.3782(4) 1.0816(4) -0.9405(5) 0.0323(15) Uani 1 1 d . . . . .
H58 H 0.357628 1.128833 -0.955243 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3204(4) 1.0112(4) -0.9689(5) 0.0324(14) Uani 1 1 d . . . . .
C60 C 0.2201(5) 0.9666(4) -1.1067(5) 0.0321(14) Uani 1 1 d . . . . .
C61 C 0.1571(4) 1.0552(4) -0.9909(4) 0.0284(14) Uani 1 1 d . . . . .
C62 C 0.1265(4) 0.9650(4) -1.1634(4) 0.0296(14) Uani 1 1 d . . . . .
C63 C 0.0648(4) 1.0550(4) -1.0502(4) 0.0260(13) Uani 1 1 d . . . . .
C64 C 0.1122(5) 0.9227(4) -1.2449(5) 0.0340(15) Uani 1 1 d . . . . .
H64 H 0.163207 0.894806 -1.265352 0.041 Uiso 1 1 calc R U . . .
C65 C 0.0520(4) 1.0089(4) -1.1324(4) 0.0256(12) Uani 1 1 d . . . . .
C66 C -0.0087(4) 1.1002(4) -1.0228(4) 0.0279(13) Uani 1 1 d . . . . .
H66 H 0.001066 1.131943 -0.966845 0.033 Uiso 1 1 calc R U . . .
C67 C 0.0233(5) 0.9202(4) -1.2983(5) 0.0376(16) Uani 1 1 d . . . . .
H67 H 0.014654 0.890898 -1.354954 0.045 Uiso 1 1 calc R U . . .
C68 C -0.0379(5) 1.0063(4) -1.1872(4) 0.0291(13) Uani 1 1 d . . . . .
C69 C -0.0962(4) 1.0991(4) -1.0769(4) 0.0286(13) Uani 1 1 d . . . . .
H69 H -0.145608 1.131050 -1.058107 0.034 Uiso 1 1 calc R U . . .
C70 C -0.0524(5) 0.9600(4) -1.2699(5) 0.0344(15) Uani 1 1 d . . . . .
C71 C -0.1115(4) 1.0520(4) -1.1576(4) 0.0309(14) Uani 1 1 d . . . . .
C72 C -0.1482(6) 0.9541(6) -1.3263(5) 0.0480(19) Uani 1 1 d . . . . .
C73 C -0.2076(5) 1.0478(6) -1.2145(5) 0.0465(19) Uani 1 1 d . . . . .
C74 C -0.3205(13) 0.9813(17) -1.3493(12) 0.160(5) Uani 1 1 d . . . . .
H74 H -0.308752 0.943051 -1.401193 0.192 Uiso 1 1 calc R U . . .
C75 C -0.3510(13) 1.0499(16) -1.3759(12) 0.160(5) Uani 1 1 d . . . . .
H75A H -0.386646 1.082298 -1.335952 0.192 Uiso 1 1 calc R U . . .
H75B H -0.397879 1.029511 -1.429318 0.192 Uiso 1 1 calc R U . . .
C76 C -0.2751(12) 1.1095(16) -1.3870(12) 0.160(5) Uani 1 1 d . . . . .
H76A H -0.308098 1.153064 -1.405430 0.239 Uiso 1 1 calc R U . . .
H76B H -0.229301 1.132972 -1.334356 0.239 Uiso 1 1 calc R U . . .
H76C H -0.240604 1.079862 -1.428294 0.239 Uiso 1 1 calc R U . . .
C77 C -0.3832(13) 0.9276(17) -1.3217(12) 0.160(5) Uani 1 1 d . . . . .
H77A H -0.412438 0.964839 -1.279831 0.192 Uiso 1 1 calc R U . . .
H77B H -0.436499 0.903558 -1.369935 0.192 Uiso 1 1 calc R U . . .
C78 C -0.3527(12) 0.8661(16) -1.2906(12) 0.160(5) Uani 1 1 d . . . . .
H78A H -0.406914 0.841093 -1.277623 0.239 Uiso 1 1 calc R U . . .
H78B H -0.326698 0.825374 -1.331324 0.239 Uiso 1 1 calc R U . . .
H78C H -0.302389 0.887285 -1.240294 0.239 Uiso 1 1 calc R U . . .
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'
I I -0.4742 1.8119 '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
C1 N1 C3 109.1(6) . . ?
C1 N1 C11 123.8(6) . . ?
C3 N1 C11 126.9(5) . . ?
C1 N2 C4 108.8(5) . . ?
C1 N2 C17 124.4(5) . . ?
C4 N2 C17 126.7(6) . . ?
C2 N3 C5 108.7(5) . . ?
C2 N3 C16 123.5(5) . . ?
C5 N3 C16 127.7(6) . . ?
C2 N4 C6 108.9(6) . . ?
C2 N4 C7 123.1(6) . . ?
C6 N4 C7 128.0(6) . . ?
C21 N5 C20 116.3(5) . . ?
C21 N5 C22 125.9(5) . . ?
C22 N5 C20 117.5(5) . . ?
C33 N6 C35 117.1(8) . . ?
C34 N6 C33 124.0(6) . . ?
C34 N6 C35 118.9(8) . . ?
N1 C1 N2 108.3(6) . . ?
N1 C1 H1 125.9 . . ?
N2 C1 H1 125.9 . . ?
N3 C2 H2 125.9 . . ?
N4 C2 N3 108.2(6) . . ?
N4 C2 H2 125.9 . . ?
N1 C3 H3 126.0 . . ?
C4 C3 N1 108.0(6) . . ?
C4 C3 H3 126.0 . . ?
N2 C4 H4 127.1 . . ?
C3 C4 N2 105.8(6) . . ?
C3 C4 H4 127.1 . . ?
N3 C5 H5 126.7 . . ?
C6 C5 N3 106.5(6) . . ?
C6 C5 H5 126.7 . . ?
N4 C6 H6 126.2 . . ?
C5 C6 N4 107.7(6) . . ?
C5 C6 H6 126.2 . . ?
N4 C7 H7A 109.8 . . ?
N4 C7 H7B 109.8 . . ?
N4 C7 C8 109.4(7) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.3(11) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
C8 C9 C10 104.5(14) . . ?
H9A C9 H9B 108.9 . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C12 113.0(8) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.5(13) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13A 111.5 . . ?
C12 C13 H13B 111.5 . . ?
C12 C13 C14 101.2(17) . . ?
H13A C13 H13B 109.4 . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15 121.0 . . ?
C17 C15 H15 121.0 . . ?
C17 C15 C16 117.9(6) . . ?
C15 C16 N3 118.2(5) . . ?
C15 C16 C18 122.0(6) . . ?
C18 C16 N3 119.7(5) . . ?
C15 C17 N2 118.9(5) . . ?
C19 C17 N2 118.9(5) . . ?
C19 C17 C15 122.1(6) . . ?
C16 C18 H18 121.4 . . ?
C20 C18 C16 117.2(6) . . ?
C20 C18 H18 121.4 . . ?
C17 C19 H19 121.2 . . ?
C20 C19 C17 117.6(6) . . ?
C20 C19 H19 121.2 . . ?
C18 C20 N5 119.6(6) . . ?
C19 C20 N5 117.4(5) . . ?
C19 C20 C18 122.9(6) . . ?
O2 C21 N5 119.7(6) . . ?
O2 C21 C23 123.8(7) . . ?
N5 C21 C23 116.5(5) . . ?
O1 C22 N5 120.4(6) . . ?
O1 C22 C24 123.5(5) . . ?
N5 C22 C24 116.1(6) . . ?
C25 C23 C21 120.0(6) . . ?
C25 C23 C26 120.4(6) . . ?
C26 C23 C21 119.6(6) . . ?
C26 C24 C22 119.7(5) . . ?
C27 C24 C22 119.7(6) . . ?
C27 C24 C26 120.6(6) . . ?
C23 C25 H25 119.7 . . ?
C23 C25 C28 120.6(6) . . ?
C28 C25 H25 119.7 . . ?
C23 C26 C24 122.1(6) . . ?
C23 C26 C29 119.0(6) . . ?
C24 C26 C29 118.9(5) . . ?
C24 C27 H27 120.0 . . ?
C24 C27 C30 120.0(6) . . ?
C30 C27 H27 120.0 . . ?
C25 C28 H28 119.9 . . ?
C31 C28 C25 120.3(7) . . ?
C31 C28 H28 119.9 . . ?
C31 C29 C26 119.7(6) . . ?
C31 C29 C32 121.1(6) . . ?
C32 C29 C26 119.2(6) . . ?
C27 C30 H30 120.0 . . ?
C32 C30 C27 120.1(6) . . ?
C32 C30 H30 120.0 . . ?
C28 C31 C29 119.9(6) . . ?
C28 C31 C33 119.9(7) . . ?
C29 C31 C33 120.2(6) . . ?
C29 C32 C34 119.6(6) . . ?
C30 C32 C29 121.3(6) . . ?
C30 C32 C34 119.1(6) . . ?
O4 C33 N6 121.5(7) . . ?
O4 C33 C31 121.1(7) . . ?
N6 C33 C31 117.4(7) . . ?
O3 C34 N6 121.4(7) . . ?
O3 C34 C32 121.1(7) . . ?
N6 C34 C32 117.5(6) . . ?
N6 C35 H35 103.3 . . ?
N6 C35 C38 108.0(13) . . ?
C36 C35 N6 113.5(14) . . ?
C36 C35 H35 103.3 . . ?
C36 C35 C38 123.0(14) . . ?
C38 C35 H35 103.3 . . ?
C35 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
C35 C36 C37 118.4(14) . . ?
H36A C36 H36B 107.1 . . ?
C37 C36 H36A 107.7 . . ?
C37 C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 107.1 . . ?
C35 C38 H38B 107.1 . . ?
H38A C38 H38B 106.8 . . ?
C39 C38 C35 121.1(14) . . ?
C39 C38 H38A 107.1 . . ?
C39 C38 H38B 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N7 C42 109.1(6) . . ?
C40 N7 C50 123.8(6) . . ?
C42 N7 C50 126.9(5) . . ?
C40 N8 C43 109.3(5) . . ?
C40 N8 C56 124.7(6) . . ?
C43 N8 C56 125.8(6) . . ?
C41 N9 C44 108.3(5) . . ?
C41 N9 C55 124.7(5) . . ?
C44 N9 C55 126.8(5) . . ?
C41 N10 C45 108.2(6) . . ?
C41 N10 C46 124.9(6) . . ?
C45 N10 C46 126.7(6) . . ?
C60 N11 C59 116.2(5) . . ?
C60 N11 C61 126.3(6) . . ?
C61 N11 C59 117.1(6) . . ?
C72 N12 C73 124.5(7) . . ?
C72 N12 C74 116.8(11) . . ?
C73 N12 C74 118.7(10) . . ?
N7 C40 N8 107.8(6) . . ?
N7 C40 H40 126.1 . . ?
N8 C40 H40 126.1 . . ?
N9 C41 H41 125.3 . . ?
N10 C41 N9 109.3(6) . . ?
N10 C41 H41 125.3 . . ?
N7 C42 H42 125.7 . . ?
C43 C42 N7 108.6(6) . . ?
C43 C42 H42 125.7 . . ?
N8 C43 H43 127.3 . . ?
C42 C43 N8 105.3(6) . . ?
C42 C43 H43 127.3 . . ?
N9 C44 H44 126.4 . . ?
C45 C44 N9 107.1(6) . . ?
C45 C44 H44 126.4 . . ?
N10 C45 H45 126.5 . . ?
C44 C45 N10 107.0(5) . . ?
C44 C45 H45 126.5 . . ?
N10 C46 H46A 108.2 . . ?
N10 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 N10 116.2(8) . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
C46 C47 H47A 107.1 . . ?
C46 C47 H47B 107.1 . . ?
H47A C47 H47B 106.8 . . ?
C48 C47 C46 120.8(15) . . ?
C48 C47 H47A 107.1 . . ?
C48 C47 H47B 107.1 . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C47 C48 C49 115.2(18) . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 H50A 108.7 . . ?
N7 C50 H50B 108.7 . . ?
N7 C50 C51 114.0(6) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 C50 115.0(8) . . ?
C52 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C51 C52 H52A 107.5 . . ?
C51 C52 H52B 107.5 . . ?
C51 C52 C53 119.1(12) . . ?
H52A C52 H52B 107.0 . . ?
C53 C52 H52A 107.5 . . ?
C53 C52 H52B 107.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54 121.2 . . ?
C56 C54 H54 121.2 . . ?
C56 C54 C55 117.6(6) . . ?
C54 C55 N9 118.4(6) . . ?
C57 C55 N9 120.4(5) . . ?
C57 C55 C54 121.1(6) . . ?
C54 C56 N8 118.3(6) . . ?
C58 C56 N8 119.1(6) . . ?
C58 C56 C54 122.5(6) . . ?
C55 C57 H57 121.0 . . ?
C59 C57 C55 118.1(6) . . ?
C59 C57 H57 121.0 . . ?
C56 C58 H58 120.9 . . ?
C59 C58 C56 118.2(6) . . ?
C59 C58 H58 120.9 . . ?
C57 C59 N11 118.6(6) . . ?
C58 C59 N11 119.0(6) . . ?
C58 C59 C57 122.3(6) . . ?
O6 C60 N11 120.8(6) . . ?
O6 C60 C62 122.6(7) . . ?
N11 C60 C62 116.6(6) . . ?
O5 C61 N11 120.8(6) . . ?
O5 C61 C63 123.6(6) . . ?
N11 C61 C63 115.6(6) . . ?
C64 C62 C60 120.5(6) . . ?
C64 C62 C65 120.4(6) . . ?
C65 C62 C60 119.2(6) . . ?
C65 C63 C61 120.0(5) . . ?
C66 C63 C61 119.5(6) . . ?
C66 C63 C65 120.5(6) . . ?
C62 C64 H64 119.7 . . ?
C62 C64 C67 120.6(6) . . ?
C67 C64 H64 119.7 . . ?
C62 C65 C68 118.6(6) . . ?
C63 C65 C62 122.1(6) . . ?
C63 C65 C68 119.3(6) . . ?
C63 C66 H66 119.8 . . ?
C69 C66 C63 120.3(6) . . ?
C69 C66 H66 119.8 . . ?
C64 C67 H67 119.6 . . ?
C70 C67 C64 120.8(7) . . ?
C70 C67 H67 119.6 . . ?
C70 C68 C65 120.2(6) . . ?
C70 C68 C71 120.8(6) . . ?
C71 C68 C65 119.0(6) . . ?
C66 C69 H69 119.9 . . ?
C71 C69 C66 120.1(6) . . ?
C71 C69 H69 119.9 . . ?
C67 C70 C68 119.3(7) . . ?
C67 C70 C72 120.6(7) . . ?
C68 C70 C72 120.1(6) . . ?
C68 C71 C73 119.4(7) . . ?
C69 C71 C68 120.7(6) . . ?
C69 C71 C73 119.9(6) . . ?
O8 C72 N12 122.0(8) . . ?
O8 C72 C70 120.5(7) . . ?
N12 C72 C70 117.5(7) . . ?
O7 C73 N12 122.3(7) . . ?
O7 C73 C71 120.4(7) . . ?
N12 C73 C71 117.4(6) . . ?
N12 C74 H74 101.7 . . ?
N12 C74 C77 109.9(16) . . ?
C75 C74 N12 113(2) . . ?
C75 C74 H74 101.7 . . ?
C75 C74 C77 125.2(18) . . ?
C77 C74 H74 101.7 . . ?
C74 C75 H75A 107.3 . . ?
C74 C75 H75B 107.3 . . ?
C74 C75 C76 120.0(17) . . ?
H75A C75 H75B 106.9 . . ?
C76 C75 H75A 107.3 . . ?
C76 C75 H75B 107.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 106.0 . . ?
C74 C77 H77B 106.0 . . ?
H77A C77 H77B 106.3 . . ?
C78 C77 C74 125.4(18) . . ?
C78 C77 H77A 106.0 . . ?
C78 C77 H77B 106.0 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
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 C22 1.206(8) . ?
O2 C21 1.208(8) . ?
O3 C34 1.215(9) . ?
O4 C33 1.215(10) . ?
N1 C1 1.326(8) . ?
N1 C3 1.370(9) . ?
N1 C11 1.469(9) . ?
N2 C1 1.333(8) . ?
N2 C4 1.400(8) . ?
N2 C17 1.428(8) . ?
N3 C2 1.341(9) . ?
N3 C5 1.384(8) . ?
N3 C16 1.432(7) . ?
N4 C2 1.328(8) . ?
N4 C6 1.373(9) . ?
N4 C7 1.464(9) . ?
N5 C20 1.449(8) . ?
N5 C21 1.398(9) . ?
N5 C22 1.408(8) . ?
N6 C33 1.400(10) . ?
N6 C34 1.388(10) . ?
N6 C35 1.506(15) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.351(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.352(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.587(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.429(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.56(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.45(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.54(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(8) . ?
C15 C17 1.389(8) . ?
C16 C18 1.391(9) . ?
C17 C19 1.383(9) . ?
C18 H18 0.9500 . ?
C18 C20 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(9) . ?
C21 C23 1.476(9) . ?
C22 C24 1.479(8) . ?
C23 C25 1.370(10) . ?
C23 C26 1.407(8) . ?
C24 C26 1.407(9) . ?
C24 C27 1.385(8) . ?
C25 H25 0.9500 . ?
C25 C28 1.398(10) . ?
C26 C29 1.418(9) . ?
C27 H27 0.9500 . ?
C27 C30 1.405(9) . ?
C28 H28 0.9500 . ?
C28 C31 1.387(9) . ?
C29 C31 1.399(9) . ?
C29 C32 1.401(8) . ?
C30 H30 0.9500 . ?
C30 C32 1.365(9) . ?
C31 C33 1.477(10) . ?
C32 C34 1.492(9) . ?
C35 H35 1.0000 . ?
C35 C36 1.40(2) . ?
C35 C38 1.63(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.56(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.35(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O5 C61 1.212(9) . ?
O6 C60 1.218(8) . ?
O7 C73 1.220(9) . ?
O8 C72 1.210(10) . ?
N7 C40 1.331(8) . ?
N7 C42 1.370(9) . ?
N7 C50 1.477(9) . ?
N8 C40 1.342(9) . ?
N8 C43 1.400(8) . ?
N8 C56 1.433(8) . ?
N9 C41 1.333(9) . ?
N9 C44 1.378(8) . ?
N9 C55 1.429(8) . ?
N10 C41 1.314(8) . ?
N10 C45 1.393(9) . ?
N10 C46 1.475(10) . ?
N11 C59 1.456(8) . ?
N11 C60 1.392(10) . ?
N11 C61 1.400(8) . ?
N12 C72 1.384(10) . ?
N12 C73 1.388(11) . ?
N12 C74 1.515(18) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.353(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.346(10) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.445(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.414(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.58(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.501(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.467(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.508(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.398(8) . ?
C54 C56 1.384(9) . ?
C55 C57 1.389(9) . ?
C56 C58 1.375(9) . ?
C57 H57 0.9500 . ?
C57 C59 1.387(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(9) . ?
C60 C62 1.476(9) . ?
C61 C63 1.489(9) . ?
C62 C64 1.366(10) . ?
C62 C65 1.416(9) . ?
C63 C65 1.393(9) . ?
C63 C66 1.392(9) . ?
C64 H64 0.9500 . ?
C64 C67 1.394(10) . ?
C65 C68 1.416(9) . ?
C66 H66 0.9500 . ?
C66 C69 1.390(9) . ?
C67 H67 0.9500 . ?
C67 C70 1.386(10) . ?
C68 C70 1.400(10) . ?
C68 C71 1.412(9) . ?
C69 H69 0.9500 . ?
C69 C71 1.375(10) . ?
C70 C72 1.486(10) . ?
C71 C73 1.497(10) . ?
C74 H74 1.0000 . ?
C74 C75 1.43(3) . ?
C74 C77 1.52(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.57(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.36(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C22 C24 C26 176.4(6) . . . . ?
O1 C22 C24 C27 -3.5(9) . . . . ?
O2 C21 C23 C25 -2.8(10) . . . . ?
O2 C21 C23 C26 176.1(6) . . . . ?
N1 C3 C4 N2 -0.3(7) . . . . ?
N1 C11 C12 C13 -176.9(15) . . . . ?
N2 C17 C19 C20 -179.0(6) . . . . ?
N3 C5 C6 N4 -0.9(7) . . . . ?
N3 C16 C18 C20 -176.2(6) . . . . ?
N4 C7 C8 C9 169.5(10) . . . . ?
N5 C21 C23 C25 177.6(6) . . . . ?
N5 C21 C23 C26 -3.6(8) . . . . ?
N5 C22 C24 C26 -3.3(8) . . . . ?
N5 C22 C24 C27 176.8(5) . . . . ?
N6 C35 C36 C37 42(2) . . . . ?
N6 C35 C38 C39 -38(2) . . . . ?
C1 N1 C3 C4 1.1(7) . . . . ?
C1 N1 C11 C12 128.5(11) . . . . ?
C1 N2 C4 C3 -0.6(7) . . . . ?
C1 N2 C17 C15 25.7(9) . . . . ?
C1 N2 C17 C19 -154.6(6) . . . . ?
C2 N3 C5 C6 0.3(7) . . . . ?
C2 N3 C16 C15 -13.4(9) . . . . ?
C2 N3 C16 C18 164.4(6) . . . . ?
C2 N4 C6 C5 1.1(7) . . . . ?
C2 N4 C7 C8 -107.2(9) . . . . ?
C3 N1 C1 N2 -1.5(7) . . . . ?
C3 N1 C11 C12 -56.3(13) . . . . ?
C4 N2 C1 N1 1.3(7) . . . . ?
C4 N2 C17 C15 -150.1(6) . . . . ?
C4 N2 C17 C19 29.6(9) . . . . ?
C5 N3 C2 N4 0.4(7) . . . . ?
C5 N3 C16 C15 171.3(6) . . . . ?
C5 N3 C16 C18 -10.9(10) . . . . ?
C6 N4 C2 N3 -0.9(7) . . . . ?
C6 N4 C7 C8 73.4(10) . . . . ?
C7 N4 C2 N3 179.6(6) . . . . ?
C7 N4 C6 C5 -179.4(7) . . . . ?
C7 C8 C9 C10 179.1(11) . . . . ?
C11 N1 C1 N2 174.4(6) . . . . ?
C11 N1 C3 C4 -174.7(6) . . . . ?
C11 C12 C13 C14 89.2(19) . . . . ?
C15 C16 C18 C20 1.5(10) . . . . ?
C15 C17 C19 C20 0.6(10) . . . . ?
C16 N3 C2 N4 -175.7(5) . . . . ?
C16 N3 C5 C6 176.2(6) . . . . ?
C16 C15 C17 N2 -178.1(6) . . . . ?
C16 C15 C17 C19 2.3(10) . . . . ?
C16 C18 C20 N5 -179.9(6) . . . . ?
C16 C18 C20 C19 1.7(10) . . . . ?
C17 N2 C1 N1 -175.1(5) . . . . ?
C17 N2 C4 C3 175.7(6) . . . . ?
C17 C15 C16 N3 174.3(6) . . . . ?
C17 C15 C16 C18 -3.4(10) . . . . ?
C17 C19 C20 N5 178.9(6) . . . . ?
C17 C19 C20 C18 -2.7(10) . . . . ?
C20 N5 C21 O2 -3.1(9) . . . . ?
C20 N5 C21 C23 176.5(5) . . . . ?
C20 N5 C22 O1 7.2(8) . . . . ?
C20 N5 C22 C24 -173.1(5) . . . . ?
C21 N5 C20 C18 77.6(8) . . . . ?
C21 N5 C20 C19 -103.9(7) . . . . ?
C21 N5 C22 O1 -179.7(6) . . . . ?
C21 N5 C22 C24 0.0(8) . . . . ?
C21 C23 C25 C28 179.9(6) . . . . ?
C21 C23 C26 C24 0.4(9) . . . . ?
C21 C23 C26 C29 -178.5(5) . . . . ?
C22 N5 C20 C18 -108.6(7) . . . . ?
C22 N5 C20 C19 69.8(8) . . . . ?
C22 N5 C21 O2 -176.3(6) . . . . ?
C22 N5 C21 C23 3.3(9) . . . . ?
C22 C24 C26 C23 3.1(8) . . . . ?
C22 C24 C26 C29 -177.9(5) . . . . ?
C22 C24 C27 C30 179.5(5) . . . . ?
C23 C25 C28 C31 -1.1(11) . . . . ?
C23 C26 C29 C31 -1.7(9) . . . . ?
C23 C26 C29 C32 177.5(5) . . . . ?
C24 C26 C29 C31 179.3(6) . . . . ?
C24 C26 C29 C32 -1.5(8) . . . . ?
C24 C27 C30 C32 -1.7(9) . . . . ?
C25 C23 C26 C24 179.3(6) . . . . ?
C25 C23 C26 C29 0.4(9) . . . . ?
C25 C28 C31 C29 -0.3(10) . . . . ?
C25 C28 C31 C33 -179.5(7) . . . . ?
C26 C23 C25 C28 1.0(10) . . . . ?
C26 C24 C27 C30 -0.3(9) . . . . ?
C26 C29 C31 C28 1.6(9) . . . . ?
C26 C29 C31 C33 -179.1(6) . . . . ?
C26 C29 C32 C30 -0.5(9) . . . . ?
C26 C29 C32 C34 -178.9(6) . . . . ?
C27 C24 C26 C23 -177.0(5) . . . . ?
C27 C24 C26 C29 1.9(8) . . . . ?
C27 C30 C32 C29 2.2(9) . . . . ?
C27 C30 C32 C34 -179.5(6) . . . . ?
C28 C31 C33 O4 -1.9(12) . . . . ?
C28 C31 C33 N6 177.7(7) . . . . ?
C29 C31 C33 O4 178.9(7) . . . . ?
C29 C31 C33 N6 -1.5(11) . . . . ?
C29 C32 C34 O3 177.6(7) . . . . ?
C29 C32 C34 N6 -2.5(10) . . . . ?
C30 C32 C34 O3 -0.8(11) . . . . ?
C30 C32 C34 N6 179.1(7) . . . . ?
C31 C29 C32 C30 178.6(6) . . . . ?
C31 C29 C32 C34 0.3(9) . . . . ?
C32 C29 C31 C28 -177.5(6) . . . . ?
C32 C29 C31 C33 1.7(10) . . . . ?
C33 N6 C34 O3 -177.3(8) . . . . ?
C33 N6 C34 C32 2.8(12) . . . . ?
C33 N6 C35 C36 -113.3(14) . . . . ?
C33 N6 C35 C38 106.8(12) . . . . ?
C34 N6 C33 O4 178.7(8) . . . . ?
C34 N6 C33 C31 -0.8(12) . . . . ?
C34 N6 C35 C36 65.8(18) . . . . ?
C34 N6 C35 C38 -74.1(14) . . . . ?
C35 N6 C33 O4 -2.2(15) . . . . ?
C35 N6 C33 C31 178.2(11) . . . . ?
C35 N6 C34 O3 3.7(15) . . . . ?
C35 N6 C34 C32 -176.3(11) . . . . ?
C36 C35 C38 C39 -172.8(16) . . . . ?
C38 C35 C36 C37 175.6(13) . . . . ?
O5 C61 C63 C65 -176.8(6) . . . . ?
O5 C61 C63 C66 2.4(9) . . . . ?
O6 C60 C62 C64 1.4(10) . . . . ?
O6 C60 C62 C65 -177.6(6) . . . . ?
N7 C42 C43 N8 -0.1(7) . . . . ?
N7 C50 C51 C52 170.7(10) . . . . ?
N8 C56 C58 C59 178.7(6) . . . . ?
N9 C44 C45 N10 0.3(7) . . . . ?
N9 C55 C57 C59 175.5(6) . . . . ?
N10 C46 C47 C48 51(2) . . . . ?
N11 C60 C62 C64 -177.8(6) . . . . ?
N11 C60 C62 C65 3.1(8) . . . . ?
N11 C61 C63 C65 1.6(8) . . . . ?
N11 C61 C63 C66 -179.2(5) . . . . ?
N12 C74 C75 C76 30(3) . . . . ?
N12 C74 C77 C78 -35(3) . . . . ?
C40 N7 C42 C43 -0.3(8) . . . . ?
C40 N7 C50 C51 -121.8(8) . . . . ?
C40 N8 C43 C42 0.4(7) . . . . ?
C40 N8 C56 C54 -24.4(10) . . . . ?
C40 N8 C56 C58 155.6(7) . . . . ?
C41 N9 C44 C45 -0.5(8) . . . . ?
C41 N9 C55 C54 11.0(10) . . . . ?
C41 N9 C55 C57 -166.7(7) . . . . ?
C41 N10 C45 C44 -0.1(8) . . . . ?
C41 N10 C46 C47 96.5(13) . . . . ?
C42 N7 C40 N8 0.6(7) . . . . ?
C42 N7 C50 C51 63.1(10) . . . . ?
C43 N8 C40 N7 -0.6(7) . . . . ?
C43 N8 C56 C54 149.8(7) . . . . ?
C43 N8 C56 C58 -30.3(10) . . . . ?
C44 N9 C41 N10 0.4(8) . . . . ?
C44 N9 C55 C54 -174.1(6) . . . . ?
C44 N9 C55 C57 8.2(10) . . . . ?
C45 N10 C41 N9 -0.2(8) . . . . ?
C45 N10 C46 C47 -89.2(13) . . . . ?
C46 N10 C41 N9 174.9(7) . . . . ?
C46 N10 C45 C44 -175.1(7) . . . . ?
C46 C47 C48 C49 178.4(15) . . . . ?
C50 N7 C40 N8 -175.3(6) . . . . ?
C50 N7 C42 C43 175.4(6) . . . . ?
C50 C51 C52 C53 -174.3(13) . . . . ?
C54 C55 C57 C59 -2.2(10) . . . . ?
C54 C56 C58 C59 -1.4(11) . . . . ?
C55 N9 C41 N10 176.1(6) . . . . ?
C55 N9 C44 C45 -176.1(6) . . . . ?
C55 C54 C56 N8 178.1(6) . . . . ?
C55 C54 C56 C58 -1.8(11) . . . . ?
C55 C57 C59 N11 -179.7(6) . . . . ?
C55 C57 C59 C58 -1.2(11) . . . . ?
C56 N8 C40 N7 174.3(6) . . . . ?
C56 N8 C43 C42 -174.5(6) . . . . ?
C56 C54 C55 N9 -174.1(6) . . . . ?
C56 C54 C55 C57 3.6(10) . . . . ?
C56 C58 C59 N11 -178.5(6) . . . . ?
C56 C58 C59 C57 2.9(11) . . . . ?
C59 N11 C60 O6 1.8(9) . . . . ?
C59 N11 C60 C62 -179.0(5) . . . . ?
C59 N11 C61 O5 -4.9(9) . . . . ?
C59 N11 C61 C63 176.6(5) . . . . ?
C60 N11 C59 C57 -75.7(8) . . . . ?
C60 N11 C59 C58 105.7(7) . . . . ?
C60 N11 C61 O5 -178.4(6) . . . . ?
C60 N11 C61 C63 3.2(9) . . . . ?
C60 C62 C64 C67 179.1(6) . . . . ?
C60 C62 C65 C63 1.3(9) . . . . ?
C60 C62 C65 C68 -179.4(5) . . . . ?
C61 N11 C59 C57 110.2(7) . . . . ?
C61 N11 C59 C58 -68.4(8) . . . . ?
C61 N11 C60 O6 175.3(6) . . . . ?
C61 N11 C60 C62 -5.5(9) . . . . ?
C61 C63 C65 C62 -3.7(9) . . . . ?
C61 C63 C65 C68 177.0(5) . . . . ?
C61 C63 C66 C69 -178.4(5) . . . . ?
C62 C64 C67 C70 -0.5(11) . . . . ?
C62 C65 C68 C70 1.0(9) . . . . ?
C62 C65 C68 C71 -177.8(6) . . . . ?
C63 C65 C68 C70 -179.6(6) . . . . ?
C63 C65 C68 C71 1.6(9) . . . . ?
C63 C66 C69 C71 1.3(9) . . . . ?
C64 C62 C65 C63 -177.8(6) . . . . ?
C64 C62 C65 C68 1.5(9) . . . . ?
C64 C67 C70 C68 3.0(11) . . . . ?
C64 C67 C70 C72 -177.3(7) . . . . ?
C65 C62 C64 C67 -1.8(10) . . . . ?
C65 C63 C66 C69 0.8(9) . . . . ?
C65 C68 C70 C67 -3.2(10) . . . . ?
C65 C68 C70 C72 177.0(7) . . . . ?
C65 C68 C71 C69 0.6(9) . . . . ?
C65 C68 C71 C73 -178.3(6) . . . . ?
C66 C63 C65 C62 177.1(6) . . . . ?
C66 C63 C65 C68 -2.2(9) . . . . ?
C66 C69 C71 C68 -2.0(10) . . . . ?
C66 C69 C71 C73 176.9(6) . . . . ?
C67 C70 C72 O8 2.6(13) . . . . ?
C67 C70 C72 N12 -179.5(8) . . . . ?
C68 C70 C72 O8 -177.7(8) . . . . ?
C68 C70 C72 N12 0.3(12) . . . . ?
C68 C71 C73 O7 -177.7(8) . . . . ?
C68 C71 C73 N12 2.3(11) . . . . ?
C69 C71 C73 O7 3.3(12) . . . . ?
C69 C71 C73 N12 -176.6(8) . . . . ?
C70 C68 C71 C69 -178.2(6) . . . . ?
C70 C68 C71 C73 2.8(10) . . . . ?
C71 C68 C70 C67 175.6(6) . . . . ?
C71 C68 C70 C72 -4.2(10) . . . . ?
C72 N12 C73 O7 173.5(10) . . . . ?
C72 N12 C73 C71 -6.6(14) . . . . ?
C72 N12 C74 C75 -110.2(18) . . . . ?
C72 N12 C74 C77 105.1(17) . . . . ?
C73 N12 C72 O8 -176.8(10) . . . . ?
C73 N12 C72 C70 5.3(15) . . . . ?
C73 N12 C74 C75 71(2) . . . . ?
C73 N12 C74 C77 -73(2) . . . . ?
C74 N12 C72 O8 5.0(19) . . . . ?
C74 N12 C72 C70 -172.9(14) . . . . ?
C74 N12 C73 O7 -8.3(19) . . . . ?
C74 N12 C73 C71 171.6(14) . . . . ?
C75 C74 C77 C78 -175(2) . . . . ?
C77 C74 C75 C76 168.6(19) . . . . ?
