#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:19:33 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717626.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_7717626
loop_
_publ_author_name
'Angarkhe, Priyanka R.'
'Sahoo, Satyajit'
'Singhdeo, Simran'
'Shankar, Sr, Kripa'
'Upadhyay, Manav'
'Mahiya, Kuldeep'
'Tripathy, Jagnyaseni'
'Behera, Rakesh K.'
'Mohapatra, Swagat K.'
_publ_section_title
;
 Structural and optical studies of fluoride ion binding using
 N-heteroaromatic ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2069
_journal_page_last               2077
_journal_paper_doi               10.1039/d4dt02857k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C13 H10 N2 O2, C16 H36 N, F, 4(H2 O)'
_chemical_formula_sum            'C29 H54 F N3 O6'
_chemical_formula_weight         559.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-10-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.563(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.939(7)
_cell_length_b                   16.407(5)
_cell_length_c                   20.147(6)
_cell_measurement_reflns_used    7721
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.38
_cell_volume                     6591(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.15
_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  0.2001
_diffrn_reflns_av_unetI/netI     0.1413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61333
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.256
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.2040 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.7349.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         11601
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.2421
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4095
_reflns_number_total             11601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02857k2.cif
_cod_data_source_block           24domem_a_a
_cod_depositor_comments
'Adding full bibliography for 7717624--7717629.cif.'
_cod_database_code               7717626
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11B
 0.84 with sigma of 0.02
3.a Riding coordinates:
 O4(H4), O3(H3), N5(H5), O2(H2), O1(H1), N2(H2A), O7(H7A,H7B)
3.b Free rotating group:
 O12(H12A,H12B), O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O6(H6A,H6B),
 O5(H5B,H5C), O8(H8A,H8B)
3.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C20(H20A,H20B), C19(H19A,H19B), C18(H18A,H18B),
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C59(H59A,H59B), C60(H60A,H60B),
  C61(H61A,H61B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C51(H51A,
 H51B), C53(H53A,H53B), C52(H52A,H52B), C47(H47A,H47B), C48(H48A,H48B),
 C49(H49A,H49B)
3.d Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C41(H41), C39(H39), C7(H7),
 C6(H6), C5(H5A), C4(H4A), C10(H10), C12(H12), C13(H13)
3.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C62(H62A,H62B,H62C), C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C50(H50A,
 H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O4 O 0.32200(12) -0.43434(18) 0.14950(13) 0.0832(9) Uani 1 1 d . . . . .
H4 H 0.281976 -0.444275 0.144304 0.125 Uiso 1 1 d R U . . .
O3 O 0.50500(13) -0.50229(17) 0.29099(13) 0.0828(9) Uani 1 1 d . . . . .
H3 H 0.525440 -0.481968 0.260070 0.124 Uiso 1 1 d R U . . .
N5 N 0.18027(15) -0.51683(17) 0.28677(15) 0.0579(8) Uani 1 1 d . . . . .
H5 H 0.186679 -0.535167 0.326294 0.069 Uiso 1 1 d R U . . .
N3 N 0.20225(15) -0.46986(18) 0.18479(15) 0.0582(8) Uani 1 1 d . . . . .
C33 C 0.0543(2) -0.5164(3) 0.2764(2) 0.0853(14) Uani 1 1 d . . . . .
H33 H 0.045276 -0.537642 0.318213 0.102 Uiso 1 1 calc R U . . .
C34 C 0.0033(2) -0.4949(3) 0.2325(3) 0.0955(16) Uani 1 1 d . . . . .
H34 H -0.041053 -0.501457 0.245153 0.115 Uiso 1 1 calc R U . . .
C35 C 0.0169(2) -0.4641(3) 0.1708(3) 0.0872(14) Uani 1 1 d . . . . .
H35 H -0.018703 -0.450317 0.142917 0.105 Uiso 1 1 calc R U . . .
C36 C 0.0813(2) -0.4528(3) 0.1487(2) 0.0766(13) Uani 1 1 d . . . . .
H36 H 0.089867 -0.431311 0.106918 0.092 Uiso 1 1 calc R U . . .
C32 C 0.11873(18) -0.5048(2) 0.25489(19) 0.0569(10) Uani 1 1 d . . . . .
C30 C 0.13346(19) -0.4754(2) 0.19208(19) 0.0584(10) Uani 1 1 d . . . . .
C31 C 0.22821(18) -0.4943(2) 0.24290(18) 0.0509(9) Uani 1 1 d . . . . .
C37 C 0.29952(18) -0.4966(2) 0.25579(17) 0.0467(9) Uani 1 1 d . . . . .
C42 C 0.32735(19) -0.5275(2) 0.31453(18) 0.0555(10) Uani 1 1 d . . . . .
H42 H 0.298879 -0.547334 0.347065 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3955(2) -0.5296(2) 0.32579(19) 0.0621(11) Uani 1 1 d . . . . .
H41 H 0.412658 -0.551392 0.365053 0.074 Uiso 1 1 calc R U . . .
C40 C 0.43831(19) -0.4991(2) 0.2781(2) 0.0616(11) Uani 1 1 d . . . . .
C39 C 0.41249(19) -0.4671(2) 0.21997(19) 0.0611(11) Uani 1 1 d . . . . .
H39 H 0.441305 -0.445627 0.188423 0.073 Uiso 1 1 calc R U . . .
C38 C 0.34398(19) -0.4666(2) 0.20825(19) 0.0582(10) Uani 1 1 d . . . . .
O2 O 0.14481(12) -1.03324(18) 0.16848(13) 0.0818(9) Uani 1 1 d . . . . .
H2 H 0.146280 -1.039067 0.208889 0.123 Uiso 1 1 d R U . . .
O1 O 0.28905(13) -0.99555(16) -0.01475(13) 0.0738(8) Uani 1 1 d . . . . .
H1 H 0.253180 -0.998939 -0.034815 0.111 Uiso 1 1 d R U . . .
N1 N 0.19112(15) -1.02104(18) 0.28662(15) 0.0600(9) Uani 1 1 d . . . . .
N2 N 0.29731(15) -0.98504(17) 0.30746(15) 0.0558(8) Uani 1 1 d . . . . .
H2A H 0.338299 -0.971718 0.300429 0.067 Uiso 1 1 d R U . . .
C7 C 0.1568(2) -1.0284(2) 0.4068(2) 0.0680(12) Uani 1 1 d . . . . .
H7 H 0.112413 -1.043203 0.398782 0.082 Uiso 1 1 calc R U . . .
C6 C 0.1816(2) -1.0185(2) 0.4712(2) 0.0712(12) Uani 1 1 d . . . . .
H6 H 0.153057 -1.026874 0.506790 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2475(2) -0.9966(2) 0.4838(2) 0.0698(12) Uani 1 1 d . . . . .
H5A H 0.262385 -0.990386 0.527403 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2907(2) -0.9840(2) 0.4330(2) 0.0659(11) Uani 1 1 d . . . . .
H4A H 0.335096 -0.969621 0.441445 0.079 Uiso 1 1 calc R U . . .
C3 C 0.26748(19) -0.9928(2) 0.36847(18) 0.0528(10) Uani 1 1 d . . . . .
C1 C 0.20052(18) -1.0154(2) 0.35553(19) 0.0541(10) Uani 1 1 d . . . . .
C2 C 0.24982(17) -1.0021(2) 0.25963(18) 0.0500(9) Uani 1 1 d . . . . .
C8 C 0.26098(17) -0.9997(2) 0.18948(17) 0.0503(9) Uani 1 1 d . . . . .
C9 C 0.20708(18) -1.0154(2) 0.14560(18) 0.0541(10) Uani 1 1 d . . . . .
C10 C 0.21571(18) -1.0140(2) 0.07756(19) 0.0585(10) Uani 1 1 d . . . . .
H10 H 0.179388 -1.024220 0.049462 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2776(2) -0.9977(2) 0.05118(19) 0.0547(10) Uani 1 1 d . . . . .
C12 C 0.3318(2) -0.9826(2) 0.0939(2) 0.0633(11) Uani 1 1 d . . . . .
H12 H 0.373941 -0.971787 0.076481 0.076 Uiso 1 1 calc R U . . .
C13 C 0.32330(18) -0.9837(2) 0.1609(2) 0.0591(10) Uani 1 1 d . . . . .
H13 H 0.360006 -0.973524 0.188513 0.071 Uiso 1 1 calc R U . . .
N4 N 0.20957(15) -0.73288(18) 0.10845(16) 0.0638(9) Uani 1 1 d . . . . .
C26 C 0.2701(2) -0.6886(2) 0.1376(2) 0.0756(12) Uani 1 1 d . . . . .
H26A H 0.287955 -0.652373 0.104080 0.091 Uiso 1 1 calc R U . . .
H26B H 0.255285 -0.655130 0.174368 0.091 Uiso 1 1 calc R U . . .
C27 C 0.3260(2) -0.7440(3) 0.1621(3) 0.0934(15) Uani 1 1 d . . . . .
H27A H 0.308178 -0.781296 0.194802 0.112 Uiso 1 1 calc R U . . .
H27B H 0.342200 -0.776132 0.125128 0.112 Uiso 1 1 calc R U . . .
C28 C 0.3830(2) -0.6987(3) 0.1920(3) 0.1040(17) Uani 1 1 d . . . . .
H28A H 0.366716 -0.666245 0.228709 0.125 Uiso 1 1 calc R U . . .
H28B H 0.400917 -0.661509 0.159136 0.125 Uiso 1 1 calc R U . . .
C29 C 0.4387(3) -0.7530(4) 0.2167(3) 0.149(3) Uani 1 1 d . . . . .
H29A H 0.453603 -0.787283 0.181218 0.224 Uiso 1 1 calc R U . . .
H29B H 0.422535 -0.786227 0.252390 0.224 Uiso 1 1 calc R U . . .
H29C H 0.475376 -0.720106 0.232396 0.224 Uiso 1 1 calc R U . . .
C14 C 0.2296(2) -0.7831(2) 0.0489(2) 0.0730(12) Uani 1 1 d . . . . .
H14A H 0.190183 -0.811586 0.032597 0.088 Uiso 1 1 calc R U . . .
H14B H 0.261578 -0.823970 0.063671 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2602(2) -0.7370(3) -0.0087(2) 0.0853(14) Uani 1 1 d . . . . .
H15A H 0.227874 -0.697807 -0.025599 0.102 Uiso 1 1 calc R U . . .
H15B H 0.299167 -0.707070 0.007066 0.102 Uiso 1 1 calc R U . . .
C16 C 0.2807(2) -0.7922(3) -0.0638(2) 0.0921(15) Uani 1 1 d . . . . .
H16A H 0.241880 -0.823126 -0.078665 0.110 Uiso 1 1 calc R U . . .
H16B H 0.313688 -0.830607 -0.046987 0.110 Uiso 1 1 calc R U . . .
C17 C 0.3096(3) -0.7479(3) -0.1221(3) 0.125(2) Uani 1 1 d . . . . .
H17A H 0.317611 -0.785893 -0.157435 0.187 Uiso 1 1 calc R U . . .
H17B H 0.351134 -0.722607 -0.109173 0.187 Uiso 1 1 calc R U . . .
H17C H 0.278612 -0.706924 -0.137092 0.187 Uiso 1 1 calc R U . . .
C21 C -0.0203(2) -0.6736(4) 0.0101(3) 0.124(2) Uani 1 1 d . . . . .
H21A H -0.010129 -0.703796 -0.029375 0.186 Uiso 1 1 calc R U . . .
H21B H -0.050154 -0.629646 -0.000792 0.186 Uiso 1 1 calc R U . . .
H21C H -0.041213 -0.709045 0.041668 0.186 Uiso 1 1 calc R U . . .
C20 C 0.0432(3) -0.6400(3) 0.0394(3) 0.1147(18) Uani 1 1 d . . . . .
H20A H 0.062878 -0.602796 0.007671 0.138 Uiso 1 1 calc R U . . .
H20B H 0.032043 -0.608633 0.078635 0.138 Uiso 1 1 calc R U . . .
C19 C 0.0938(2) -0.7015(3) 0.0580(2) 0.0908(15) Uani 1 1 d . . . . .
H19A H 0.104827 -0.732934 0.018846 0.109 Uiso 1 1 calc R U . . .
H19B H 0.074093 -0.738633 0.089844 0.109 Uiso 1 1 calc R U . . .
C18 C 0.1583(2) -0.6678(2) 0.0877(2) 0.0770(13) Uani 1 1 d . . . . .
H18A H 0.147287 -0.635207 0.126234 0.092 Uiso 1 1 calc R U . . .
H18B H 0.178802 -0.631944 0.055424 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1793(2) -0.7898(2) 0.1600(2) 0.0710(12) Uani 1 1 d . . . . .
H22A H 0.141797 -0.818261 0.139461 0.085 Uiso 1 1 calc R U . . .
H22B H 0.212658 -0.830461 0.171825 0.085 Uiso 1 1 calc R U . . .
C23 C 0.1550(2) -0.7504(3) 0.2230(2) 0.0877(14) Uani 1 1 d . . . . .
H23A H 0.191372 -0.719473 0.243093 0.105 Uiso 1 1 calc R U . . .
H23B H 0.118972 -0.712715 0.212387 0.105 Uiso 1 1 calc R U . . .
C24 C 0.1305(3) -0.8119(3) 0.2715(2) 0.1086(17) Uani 1 1 d . . . . .
H24A H 0.166645 -0.849569 0.281785 0.130 Uiso 1 1 calc R U . . .
H24B H 0.094356 -0.842887 0.251071 0.130 Uiso 1 1 calc R U . . .
C25 C 0.1059(3) -0.7751(4) 0.3347(3) 0.137(2) Uani 1 1 d . . . . .
H25A H 0.067771 -0.741153 0.325345 0.206 Uiso 1 1 calc R U . . .
H25B H 0.140946 -0.742870 0.354494 0.206 Uiso 1 1 calc R U . . .
H25C H 0.093267 -0.817702 0.364733 0.206 Uiso 1 1 calc R U . . .
N6 N 0.29934(15) -0.23334(18) -0.11517(15) 0.0593(9) Uani 1 1 d . . . . .
C59 C 0.27909(19) -0.2810(2) -0.05403(18) 0.0613(11) Uani 1 1 d . . . . .
H59A H 0.247960 -0.323308 -0.067843 0.074 Uiso 1 1 calc R U . . .
H59B H 0.318729 -0.307864 -0.036309 0.074 Uiso 1 1 calc R U . . .
C60 C 0.2473(2) -0.2333(2) 0.0013(2) 0.0755(13) Uani 1 1 d . . . . .
H60A H 0.278202 -0.191585 0.016624 0.091 Uiso 1 1 calc R U . . .
H60B H 0.207194 -0.206449 -0.015376 0.091 Uiso 1 1 calc R U . . .
C61 C 0.2291(2) -0.2870(3) 0.0583(2) 0.0877(14) Uani 1 1 d . . . . .
H61A H 0.197762 -0.328092 0.042631 0.105 Uiso 1 1 calc R U . . .
H61B H 0.269244 -0.315046 0.073650 0.105 Uiso 1 1 calc R U . . .
C62 C 0.1988(3) -0.2434(3) 0.1156(2) 0.1117(19) Uani 1 1 d . . . . .
H62A H 0.158126 -0.217076 0.101463 0.168 Uiso 1 1 calc R U . . .
H62B H 0.229764 -0.203337 0.132216 0.168 Uiso 1 1 calc R U . . .
H62C H 0.188953 -0.281840 0.150159 0.168 Uiso 1 1 calc R U . . .
C55 C 0.3491(2) -0.1668(2) -0.0960(2) 0.0688(12) Uani 1 1 d . . . . .
H55A H 0.361845 -0.138016 -0.136048 0.083 Uiso 1 1 calc R U . . .
H55B H 0.326490 -0.128025 -0.067606 0.083 Uiso 1 1 calc R U . . .
C56 C 0.4127(2) -0.1950(3) -0.0607(2) 0.0816(13) Uani 1 1 d . . . . .
H56A H 0.400753 -0.223440 -0.020282 0.098 Uiso 1 1 calc R U . . .
H56B H 0.436316 -0.233101 -0.088918 0.098 Uiso 1 1 calc R U . . .
C57 C 0.4584(2) -0.1256(3) -0.0436(3) 0.1036(16) Uani 1 1 d . . . . .
H57A H 0.434164 -0.086597 -0.016755 0.124 Uiso 1 1 calc R U . . .
H57B H 0.471398 -0.098298 -0.084223 0.124 Uiso 1 1 calc R U . . .
C58 C 0.5207(3) -0.1518(4) -0.0065(3) 0.135(2) Uani 1 1 d . . . . .
H58A H 0.547174 -0.186355 -0.034418 0.202 Uiso 1 1 calc R U . . .
H58B H 0.508287 -0.181157 0.032701 0.202 Uiso 1 1 calc R U . . .
H58C H 0.546403 -0.104580 0.005815 0.202 Uiso 1 1 calc R U . . .
C51 C 0.33033(19) -0.2927(2) -0.16399(19) 0.0627(11) Uani 1 1 d . . . . .
H51A H 0.367864 -0.319451 -0.142118 0.075 Uiso 1 1 calc R U . . .
H51B H 0.297340 -0.334316 -0.174461 0.075 Uiso 1 1 calc R U . . .
C53 C 0.3792(2) -0.3219(3) -0.2737(2) 0.0853(14) Uani 1 1 d . . . . .
H53A H 0.342614 -0.359617 -0.282221 0.102 Uiso 1 1 calc R U . . .
H53B H 0.414604 -0.351863 -0.251215 0.102 Uiso 1 1 calc R U . . .
C54 C 0.4055(3) -0.2917(3) -0.3400(2) 0.1133(18) Uani 1 1 d . . . . .
H54A H 0.419606 -0.337310 -0.366166 0.170 Uiso 1 1 calc R U . . .
H54B H 0.442953 -0.255934 -0.332335 0.170 Uiso 1 1 calc R U . . .
H54C H 0.370662 -0.262653 -0.363148 0.170 Uiso 1 1 calc R U . . .
C52 C 0.3548(2) -0.2566(2) -0.2285(2) 0.0752(13) Uani 1 1 d . . . . .
H52A H 0.318605 -0.226910 -0.249962 0.090 Uiso 1 1 calc R U . . .
H52B H 0.390990 -0.218558 -0.219317 0.090 Uiso 1 1 calc R U . . .
C47 C 0.23773(19) -0.1922(2) -0.1459(2) 0.0673(11) Uani 1 1 d . . . . .
H47A H 0.219900 -0.153823 -0.114022 0.081 Uiso 1 1 calc R U . . .
H47B H 0.251889 -0.161215 -0.184347 0.081 Uiso 1 1 calc R U . . .
C48 C 0.1818(2) -0.2492(3) -0.1673(2) 0.0823(13) Uani 1 1 d . . . . .
H48A H 0.199902 -0.290251 -0.196846 0.099 Uiso 1 1 calc R U . . .
H48B H 0.164549 -0.276898 -0.128538 0.099 Uiso 1 1 calc R U . . .
C49 C 0.1251(2) -0.2054(3) -0.2021(2) 0.0945(15) Uani 1 1 d . . . . .
H49A H 0.107517 -0.163961 -0.172733 0.113 Uiso 1 1 calc R U . . .
H49B H 0.142442 -0.178202 -0.241105 0.113 Uiso 1 1 calc R U . . .
C50 C 0.0690(3) -0.2612(4) -0.2229(3) 0.137(2) Uani 1 1 d . . . . .
H50A H 0.084717 -0.298088 -0.256366 0.205 Uiso 1 1 calc R U . . .
H50B H 0.032494 -0.229553 -0.240481 0.205 Uiso 1 1 calc R U . . .
H50C H 0.054084 -0.291730 -0.185187 0.205 Uiso 1 1 calc R U . . .
F1 F 0.42645(10) -0.96652(15) 0.31048(12) 0.0900(8) Uani 1 1 d . . . . .
F2 F 0.18283(11) -0.98947(16) -0.08272(11) 0.0885(8) Uani 1 1 d . . . . .
O12 O 0.4661(2) -0.6329(2) -0.0896(2) 0.1243(12) Uani 1 1 d G . . . .
H12A H 0.455051 -0.594759 -0.115954 0.186 Uiso 1 1 d G U . . .
H12B H 0.503018 -0.616940 -0.072260 0.186 Uiso 1 1 d G U . . .
O9 O 0.4085(2) -0.4078(3) 0.0371(2) 0.1343(14) Uani 1 1 d G . . . .
H9A H 0.377859 -0.405693 0.065982 0.201 Uiso 1 1 d G U . . .
H9B H 0.409377 -0.467513 0.040279 0.201 Uiso 1 1 d G U . . .
O10 O 0.41416(19) -0.5927(4) 0.0395(2) 0.1496(16) Uani 1 1 d G . . . .
H10A H 0.452604 -0.596995 0.057785 0.224 Uiso 1 1 d G U . . .
H10B H 0.419541 -0.611748 0.000605 0.224 Uiso 1 1 d G U . . .
O11 O 0.54391(19) -0.5914(2) 0.09878(19) 0.1069(11) Uani 1 1 d DG . . . .
H11A H 0.548489 -0.547481 0.120689 0.160 Uiso 1 1 d G U . . .
H11B H 0.564941 -0.576844 0.055771 0.160 Uiso 1 1 d DG U . . .
O6 O 0.0418(2) -1.1053(4) 0.08096(19) 0.1614(18) Uani 1 1 d G . . . .
H6A H 0.000262 -1.115755 0.084481 0.242 Uiso 1 1 d G U . . .
H6B H 0.061525 -1.115109 0.117757 0.242 Uiso 1 1 d G U . . .
O7 O -0.09126(16) -0.8923(2) 0.04747(16) 0.1157(12) Uani 1 1 d . . . . .
H7A H -0.113576 -0.932635 0.061892 0.174 Uiso 1 1 d R U . . .
H7B H -0.092976 -0.897215 0.005492 0.174 Uiso 1 1 d R U . . .
O5 O 0.04507(19) -0.9049(2) 0.0921(2) 0.1170(12) Uani 1 1 d G . . . .
H5B H 0.005600 -0.903439 0.075743 0.175 Uiso 1 1 d G U . . .
H5C H 0.056327 -0.954106 0.099238 0.175 Uiso 1 1 d G U . . .
O8 O 0.09284(19) -0.8816(2) -0.03752(18) 0.1065(11) Uani 1 1 d G . . . .
H8A H 0.080527 -0.897806 0.000522 0.160 Uiso 1 1 d G U . . .
H8B H 0.115881 -0.918678 -0.056035 0.160 Uiso 1 1 d G 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'
F F 0.0171 0.0103 '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
C38 O4 H4 109.7 . . ?
C40 O3 H3 109.5 . . ?
C32 N5 H5 126.8 . . ?
C31 N5 H5 126.8 . . ?
C31 N5 C32 106.5(3) . . ?
C31 N3 C30 105.3(3) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C32 C33 C34 116.4(4) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.5(4) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 121.6 . . ?
C35 C36 C30 116.8(4) . . ?
C30 C36 H36 121.6 . . ?
C33 C32 N5 131.1(4) . . ?
C33 C32 C30 122.9(4) . . ?
C30 C32 N5 106.0(3) . . ?
N3 C30 C36 130.3(4) . . ?
N3 C30 C32 109.8(3) . . ?
C32 C30 C36 119.9(4) . . ?
N5 C31 C37 125.0(3) . . ?
N3 C31 N5 112.5(3) . . ?
N3 C31 C37 122.5(3) . . ?
C42 C37 C31 123.0(3) . . ?
C42 C37 C38 117.3(3) . . ?
C38 C37 C31 119.8(3) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 C37 122.1(3) . . ?
C41 C42 H42 118.9 . . ?
C42 C41 H41 120.3 . . ?
C42 C41 C40 119.4(4) . . ?
C40 C41 H41 120.3 . . ?
O3 C40 C41 117.6(4) . . ?
O3 C40 C39 122.4(4) . . ?
C39 C40 C41 120.0(4) . . ?
C40 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
O4 C38 C37 122.0(3) . . ?
O4 C38 C39 117.3(3) . . ?
C39 C38 C37 120.8(4) . . ?
C9 O2 H2 109.7 . . ?
C11 O1 H1 109.1 . . ?
C2 N1 C1 106.2(3) . . ?
C3 N2 H2A 126.2 . . ?
C2 N2 H2A 125.9 . . ?
C2 N2 C3 107.9(3) . . ?
C6 C7 H7 121.3 . . ?
C1 C7 H7 121.3 . . ?
C1 C7 C6 117.3(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5A 119.7 . . ?
C5 C4 H4A 120.6 . . ?
C5 C4 C3 118.9(4) . . ?
C3 C4 H4A 120.6 . . ?
N2 C3 C4 133.3(4) . . ?
N2 C3 C1 106.0(3) . . ?
C4 C3 C1 120.7(4) . . ?
N1 C1 C3 108.5(3) . . ?
C7 C1 N1 130.8(4) . . ?
C7 C1 C3 120.6(4) . . ?
N1 C2 N2 111.3(3) . . ?
N1 C2 C8 123.7(3) . . ?
N2 C2 C8 125.0(3) . . ?
C9 C8 C2 119.3(3) . . ?
C13 C8 C2 123.9(3) . . ?
C13 C8 C9 116.8(3) . . ?
O2 C9 C8 121.3(3) . . ?
O2 C9 C10 117.5(3) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
O1 C11 C10 123.2(4) . . ?
O1 C11 C12 117.6(3) . . ?
C10 C11 C12 119.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.0 . . ?
C12 C13 C8 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C26 N4 C18 107.3(3) . . ?
C26 N4 C22 110.3(3) . . ?
C14 N4 C26 110.6(3) . . ?
C14 N4 C18 110.1(3) . . ?
C14 N4 C22 108.4(3) . . ?
C22 N4 C18 110.2(3) . . ?
N4 C26 H26A 108.6 . . ?
N4 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 N4 114.6(3) . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 C26 113.0(4) . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C27 C28 C29 113.4(5) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C14 H14A 108.1 . . ?
N4 C14 H14B 108.1 . . ?
N4 C14 C15 116.6(3) . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.4(4) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.5(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C19 C20 C21 115.0(4) . . ?
C19 C20 H20A 108.5 . . ?
C19 C20 H20B 108.5 . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C20 C19 C18 115.2(4) . . ?
H19A C19 H19B 107.5 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
N4 C18 H18A 108.6 . . ?
N4 C18 H18B 108.6 . . ?
C19 C18 N4 114.4(3) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
N4 C22 H22A 108.2 . . ?
N4 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 N4 116.2(3) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 111.8(4) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 C25 113.3(4) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C59 N6 C55 110.0(3) . . ?
C59 N6 C51 108.0(3) . . ?
C59 N6 C47 109.8(3) . . ?
C55 N6 C47 107.8(3) . . ?
C51 N6 C55 110.8(3) . . ?
C51 N6 C47 110.5(3) . . ?
N6 C59 H59A 108.1 . . ?
N6 C59 H59B 108.1 . . ?
H59A C59 H59B 107.3 . . ?
C60 C59 N6 116.8(3) . . ?
C60 C59 H59A 108.1 . . ?
C60 C59 H59B 108.1 . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 C59 111.7(3) . . ?
C61 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C60 C61 H61A 108.6 . . ?
C60 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 C60 114.5(4) . . ?
C62 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C55 H55A 108.3 . . ?
N6 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 N6 116.0(3) . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 C55 112.3(4) . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C56 C57 C58 113.2(4) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C51 H51A 108.2 . . ?
N6 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 N6 116.2(3) . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
H53A C53 H53B 107.5 . . ?
C54 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
C52 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C52 C53 C54 114.8(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 C51 110.7(3) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
N6 C47 H47A 108.4 . . ?
N6 C47 H47B 108.4 . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 N6 115.4(3) . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 C47 112.6(4) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 C48 113.1(4) . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H12A O12 H12B 104.4 . . ?
H9A O9 H9B 90.5 . . ?
H10A O10 H10B 104.3 . . ?
H11A O11 H11B 101.8 . . ?
H6A O6 H6B 109.4 . . ?
H7A O7 H7B 104.5 . . ?
H5B O5 H5C 109.5 . . ?
H8A O8 H8B 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
O4 H4 0.8201 . ?
O4 C38 1.365(4) . ?
O3 H3 0.8187 . ?
O3 C40 1.353(4) . ?
N5 H5 0.8596 . ?
N5 C32 1.393(4) . ?
N5 C31 1.360(4) . ?
N3 C30 1.384(4) . ?
N3 C31 1.337(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(6) . ?
C33 C32 1.374(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C36 H36 0.9300 . ?
C36 C30 1.401(5) . ?
C32 C30 1.388(5) . ?
C31 C37 1.443(5) . ?
C37 C42 1.397(5) . ?
C37 C38 1.401(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.376(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.386(5) . ?
C40 C39 1.378(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.384(5) . ?
O2 H2 0.8200 . ?
O2 C9 1.360(4) . ?
O1 H1 0.8200 . ?
O1 C11 1.350(4) . ?
N1 C1 1.402(4) . ?
N1 C2 1.332(4) . ?
N2 H2A 0.8591 . ?
N2 C3 1.377(4) . ?
N2 C2 1.373(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.395(5) . ?
C7 C1 1.374(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(6) . ?
C5 H5A 0.9300 . ?
C5 C4 1.361(5) . ?
C4 H4A 0.9300 . ?
C4 C3 1.383(5) . ?
C3 C1 1.408(5) . ?
C2 C8 1.433(5) . ?
C8 C9 1.409(5) . ?
C8 C13 1.399(5) . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(5) . ?
C11 C12 1.398(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.363(5) . ?
C13 H13 0.9300 . ?
N4 C26 1.521(5) . ?
N4 C14 1.512(5) . ?
N4 C18 1.535(5) . ?
N4 C22 1.526(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.517(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.482(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.504(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.518(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.492(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.501(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C20 1.497(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.474(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.516(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.510(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.490(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.496(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N6 C59 1.517(4) . ?
N6 C55 1.523(4) . ?
N6 C51 1.520(4) . ?
N6 C47 1.528(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.508(5) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.494(5) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.492(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.521(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.496(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.506(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.513(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.522(5) . ?
C53 C52 1.490(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.514(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.507(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.502(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O12 H12A 0.8489 . ?
O12 H12B 0.8517 . ?
O9 H9A 0.8486 . ?
O9 H9B 0.9823 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8515 . ?
O11 H11A 0.8494 . ?
O11 H11B 0.9954 . ?
O6 H6A 0.8495 . ?
O6 H6B 0.8511 . ?
O7 H7A 0.8503 . ?
O7 H7B 0.8500 . ?
O5 H5B 0.8505 . ?
O5 H5C 0.8496 . ?
O8 H8A 0.8497 . ?
O8 H8B 0.8507 . ?
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
O3 C40 C39 C38 178.6(3) . . . . ?
N5 C32 C30 N3 0.5(4) . . . . ?
N5 C32 C30 C36 -176.5(3) . . . . ?
N5 C31 C37 C42 4.0(5) . . . . ?
N5 C31 C37 C38 -175.7(3) . . . . ?
N3 C31 C37 C42 -175.2(3) . . . . ?
N3 C31 C37 C38 5.0(5) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C33 C32 C30 N3 179.8(4) . . . . ?
C33 C32 C30 C36 2.8(6) . . . . ?
C34 C33 C32 N5 177.2(4) . . . . ?
C34 C33 C32 C30 -1.8(6) . . . . ?
C34 C35 C36 C30 0.8(7) . . . . ?
C35 C36 C30 N3 -178.4(4) . . . . ?
C35 C36 C30 C32 -2.1(6) . . . . ?
C32 N5 C31 N3 -1.0(4) . . . . ?
C32 N5 C31 C37 179.7(3) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C30 N3 C31 N5 1.3(4) . . . . ?
C30 N3 C31 C37 -179.4(3) . . . . ?
C31 N5 C32 C33 -178.9(4) . . . . ?
C31 N5 C32 C30 0.3(4) . . . . ?
C31 N3 C30 C36 175.5(4) . . . . ?
C31 N3 C30 C32 -1.1(4) . . . . ?
C31 C37 C42 C41 179.6(3) . . . . ?
C31 C37 C38 O4 0.4(5) . . . . ?
C31 C37 C38 C39 179.0(3) . . . . ?
C37 C42 C41 C40 1.1(6) . . . . ?
C42 C37 C38 O4 -179.3(3) . . . . ?
C42 C37 C38 C39 -0.8(5) . . . . ?
C42 C41 C40 O3 -179.9(3) . . . . ?
C42 C41 C40 C39 -0.1(6) . . . . ?
C41 C40 C39 C38 -1.2(6) . . . . ?
C40 C39 C38 O4 -179.7(3) . . . . ?
C40 C39 C38 C37 1.7(6) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
O2 C9 C10 C11 -179.0(3) . . . . ?
O1 C11 C12 C13 179.8(3) . . . . ?
N1 C2 C8 C9 2.2(5) . . . . ?
N1 C2 C8 C13 -176.8(3) . . . . ?
N2 C3 C1 N1 0.1(4) . . . . ?
N2 C3 C1 C7 179.8(3) . . . . ?
N2 C2 C8 C9 -177.5(3) . . . . ?
N2 C2 C8 C13 3.5(6) . . . . ?
C7 C6 C5 C4 -0.1(6) . . . . ?
C6 C7 C1 N1 179.4(4) . . . . ?
C6 C7 C1 C3 -0.2(6) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C5 C4 C3 N2 -179.7(4) . . . . ?
C5 C4 C3 C1 -0.7(6) . . . . ?
C4 C3 C1 N1 -179.1(3) . . . . ?
C4 C3 C1 C7 0.5(5) . . . . ?
C3 N2 C2 N1 -0.5(4) . . . . ?
C3 N2 C2 C8 179.3(3) . . . . ?
C1 N1 C2 N2 0.6(4) . . . . ?
C1 N1 C2 C8 -179.2(3) . . . . ?
C1 C7 C6 C5 -0.1(6) . . . . ?
C2 N1 C1 C7 180.0(4) . . . . ?
C2 N1 C1 C3 -0.4(4) . . . . ?
C2 N2 C3 C4 179.3(4) . . . . ?
C2 N2 C3 C1 0.2(4) . . . . ?
C2 C8 C9 O2 -0.4(5) . . . . ?
C2 C8 C9 C10 -179.8(3) . . . . ?
C2 C8 C13 C12 179.5(4) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C9 C10 C11 O1 180.0(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C12 C13 C8 0.0(6) . . . . ?
C13 C8 C9 O2 178.7(3) . . . . ?
C13 C8 C9 C10 -0.7(5) . . . . ?
N4 C26 C27 C28 -178.2(4) . . . . ?
N4 C14 C15 C16 177.8(3) . . . . ?
N4 C22 C23 C24 -176.3(4) . . . . ?
C26 N4 C14 C15 -59.7(4) . . . . ?
C26 N4 C18 C19 -179.3(4) . . . . ?
C26 N4 C22 C23 59.7(4) . . . . ?
C26 C27 C28 C29 179.7(4) . . . . ?
C14 N4 C26 C27 -60.9(5) . . . . ?
C14 N4 C18 C19 60.3(5) . . . . ?
C14 N4 C22 C23 -179.0(3) . . . . ?
C14 C15 C16 C17 178.7(4) . . . . ?
C21 C20 C19 C18 179.9(4) . . . . ?
C20 C19 C18 N4 178.4(4) . . . . ?
C18 N4 C26 C27 179.1(4) . . . . ?
C18 N4 C14 C15 58.7(4) . . . . ?
C18 N4 C22 C23 -58.5(4) . . . . ?
C22 N4 C26 C27 59.1(5) . . . . ?
C22 N4 C14 C15 179.2(3) . . . . ?
C22 N4 C18 C19 -59.2(5) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
N6 C59 C60 C61 179.5(3) . . . . ?
N6 C55 C56 C57 -179.8(4) . . . . ?
N6 C51 C52 C53 -175.7(3) . . . . ?
N6 C47 C48 C49 -175.4(3) . . . . ?
C59 N6 C55 C56 57.0(4) . . . . ?
C59 N6 C51 C52 -179.2(3) . . . . ?
C59 N6 C47 C48 -59.3(4) . . . . ?
C59 C60 C61 C62 178.7(4) . . . . ?
C55 N6 C59 C60 58.7(4) . . . . ?
C55 N6 C51 C52 -58.7(4) . . . . ?
C55 N6 C47 C48 -179.1(3) . . . . ?
C55 C56 C57 C58 178.1(4) . . . . ?
C51 N6 C59 C60 179.7(3) . . . . ?
C51 N6 C55 C56 -62.3(4) . . . . ?
C51 N6 C47 C48 59.6(4) . . . . ?
C54 C53 C52 C51 -179.5(4) . . . . ?
C47 N6 C59 C60 -59.7(4) . . . . ?
C47 N6 C55 C56 176.6(3) . . . . ?
C47 N6 C51 C52 60.7(4) . . . . ?
C47 C48 C49 C50 -179.4(4) . . . . ?
