#------------------------------------------------------------------------------
#$Date: 2023-09-06 06:36:07 +0300 (Wed, 06 Sep 2023) $
#$Revision: 286224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569807.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_1569807
loop_
_publ_author_name
'Lee, Dong Hee'
'An, Jaewook'
'Oh, Jihye'
'Park, In-Hyeok'
_publ_section_title
;
 Zinc(II) and Copper(II) Complexes of 4-Styrylpyridine and
 1-Adamantanecarboxylic Acid: Syntheses, Crystal Structures, and
 Photopolymerization
;
_journal_issue                   8
_journal_name_full               Crystals
_journal_page_first              1226
_journal_paper_doi               10.3390/cryst13081226
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C124 H148 Cu3 N6 O14'
_chemical_formula_weight         2137.10
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                102.709(4)
_cell_angle_beta                 111.677(4)
_cell_angle_gamma                92.990(5)
_cell_formula_units_Z            1
_cell_length_a                   13.2103(11)
_cell_length_b                   13.8734(12)
_cell_length_c                   16.6325(13)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.68
_cell_measurement_theta_min      2.35
_cell_volume                     2733.2(4)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47635
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.677
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         10697
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0748P)²+0.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6803
_reflns_number_total             10697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            crystals-13-01226-s002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1569807
_shelx_shelxl_version_number     2018/3
_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_min   0.915
_shelx_estimated_absorpt_t_max   0.973
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
Cu1 Cu 0.47438(4) 0.91080(3) 0.94495(3) 0.03078(15) Uani 1 1 d . . . . .
Cu2 Cu 0.000000 0.500000 0.500000 0.03361(19) Uani 1 2 d S . P . .
O1 O 0.6761(2) 1.0570(2) 1.09810(19) 0.0475(7) Uani 1 1 d . . . . .
O2 O 0.6321(2) 0.9048(2) 1.00474(18) 0.0465(7) Uani 1 1 d . . . . .
O3 O 0.4910(2) 1.01505(19) 1.13184(17) 0.0458(7) Uani 1 1 d . . . . .
O5 O -0.0226(2) 0.44922(19) 0.37443(17) 0.0384(6) Uani 1 1 d . . . . .
O4 O 0.4477(2) 0.86347(19) 1.03919(18) 0.0482(8) Uani 1 1 d . . . . .
O6 O 0.1557(2) 0.5073(2) 0.44182(18) 0.0461(7) Uani 1 1 d . . . . .
N1 N 0.4447(3) 0.7695(2) 0.84772(19) 0.0325(7) Uani 1 1 d . . . . .
N2 N 0.0450(2) 0.3681(2) 0.5250(2) 0.0336(7) Uani 1 1 d . . . . .
C1 C 0.3544(3) 0.7031(3) 0.8181(3) 0.0428(10) Uani 1 1 d . . . . .
H1 H 0.301937 0.716291 0.844212 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3329(4) 0.6172(3) 0.7524(3) 0.0487(11) Uani 1 1 d . . . . .
H2 H 0.266809 0.572632 0.734335 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4063(3) 0.5941(3) 0.7116(2) 0.0367(9) Uani 1 1 d . . . . .
C4 C 0.5010(3) 0.6631(3) 0.7426(2) 0.0381(9) Uani 1 1 d . . . . .
H4 H 0.554916 0.651930 0.717854 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5161(3) 0.7476(3) 0.8095(3) 0.0397(10) Uani 1 1 d . . . . .
H5 H 0.581703 0.793470 0.829672 0.048 Uiso 1 1 calc R U . . .
C6 C 0.3823(4) 0.5036(3) 0.6399(3) 0.0425(10) Uani 1 1 d . . . . .
H6 H 0.311338 0.465992 0.619431 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4463(3) 0.4672(3) 0.5999(3) 0.0400(10) Uani 1 1 d . . . . .
H7 H 0.517483 0.504144 0.619675 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4194(3) 0.3760(3) 0.5282(2) 0.0357(9) Uani 1 1 d . . . . .
C9 C 0.3145(4) 0.3210(3) 0.4863(3) 0.0468(11) Uani 1 1 d . . . . .
H9 H 0.256893 0.344136 0.503046 0.056 Uiso 1 1 calc R U . . .
C10 C 0.2928(4) 0.2333(3) 0.4206(3) 0.0520(12) Uani 1 1 d . . . . .
H10 H 0.220636 0.196572 0.393077 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3738(4) 0.1983(3) 0.3945(3) 0.0523(12) Uani 1 1 d . . . . .
H11 H 0.357928 0.137844 0.349212 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4778(4) 0.2513(3) 0.4341(3) 0.0547(12) Uani 1 1 d . . . . .
H12 H 0.534445 0.227510 0.416328 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5006(4) 0.3402(3) 0.5007(3) 0.0450(10) Uani 1 1 d . . . . .
H13 H 0.572865 0.376736 0.527470 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6997(3) 0.9750(3) 1.0666(2) 0.0370(9) Uani 1 1 d D . . . .
C15 C 0.8163(15) 0.9635(8) 1.1071(7) 0.037(5) Uani 0.564(7) 1 d D . P A 1
C16 C 0.8226(6) 0.8811(7) 1.1573(6) 0.049(2) Uani 0.564(7) 1 d D . P A 1
H16A H 0.794446 0.902372 1.204951 0.058 Uiso 0.564(7) 1 calc R U P A 1
H16B H 0.775180 0.819086 1.115004 0.058 Uiso 0.564(7) 1 calc R U P A 1
C17 C 0.8943(6) 1.0578(5) 1.1755(6) 0.047(2) Uani 0.564(7) 1 d D . P A 1
H17A H 0.892941 1.112240 1.145537 0.056 Uiso 0.564(7) 1 calc R U P A 1
H17B H 0.868667 1.080510 1.224473 0.056 Uiso 0.564(7) 1 calc R U P A 1
C18 C 0.8606(6) 0.9248(7) 1.0342(5) 0.050(2) Uani 0.564(7) 1 d D . P A 1
H18A H 0.858639 0.975098 0.999947 0.060 Uiso 0.564(7) 1 calc R U P A 1
H18B H 0.813041 0.862640 0.992170 0.060 Uiso 0.564(7) 1 calc R U P A 1
C19 C 0.9799(13) 0.8249(9) 1.1253(9) 0.063(4) Uani 0.564(7) 1 d D . P A 1
H19A H 0.930803 0.763794 1.082721 0.075 Uiso 0.564(7) 1 calc R U P A 1
H19B H 1.055209 0.808026 1.150349 0.075 Uiso 0.564(7) 1 calc R U P A 1
C20 C 0.9800(10) 0.9038(10) 1.0769(7) 0.065(5) Uani 0.564(7) 1 d D . P A 1
H20 H 1.007822 0.879521 1.028780 0.078 Uiso 0.564(7) 1 calc R U P A 1
C21 C 1.0522(10) 0.9980(10) 1.1408(8) 0.056(4) Uani 0.564(7) 1 d D . P A 1
H21A H 1.129109 0.985146 1.166654 0.067 Uiso 0.564(7) 1 calc R U P A 1
H21B H 1.050518 1.050088 1.108240 0.067 Uiso 0.564(7) 1 calc R U P A 1
C22 C 1.0127(9) 1.0341(7) 1.2144(7) 0.055(4) Uani 0.564(7) 1 d D . P A 1
H22 H 1.062523 1.095555 1.257617 0.065 Uiso 0.564(7) 1 calc R U P A 1
C23 C 1.0116(10) 0.9548(8) 1.2627(6) 0.052(4) Uani 0.564(7) 1 d D . P A 1
H23A H 1.087753 0.941797 1.292384 0.063 Uiso 0.564(7) 1 calc R U P A 1
H23B H 0.982790 0.978617 1.309544 0.063 Uiso 0.564(7) 1 calc R U P A 1
C24 C 0.9414(8) 0.8600(8) 1.1992(7) 0.050(3) Uani 0.564(7) 1 d D . P A 1
H24 H 0.943651 0.807334 1.232096 0.060 Uiso 0.564(7) 1 calc R U P A 1
C15X C 0.8185(13) 0.9454(9) 1.1070(8) 0.027(5) Uani 0.436(7) 1 d D . P A 2
C16X C 0.8429(7) 0.9490(10) 1.2053(6) 0.048(3) Uani 0.436(7) 1 d D . P A 2
H16C H 0.836509 1.016222 1.237015 0.058 Uiso 0.436(7) 1 calc R U P A 2
H16D H 0.788695 0.899692 1.208752 0.058 Uiso 0.436(7) 1 calc R U P A 2
C17X C 0.8966(7) 1.0272(8) 1.1019(8) 0.051(3) Uani 0.436(7) 1 d D . P A 2
H17C H 0.881353 1.025563 1.038621 0.061 Uiso 0.436(7) 1 calc R U P A 2
H17D H 0.886763 1.093825 1.132122 0.061 Uiso 0.436(7) 1 calc R U P A 2
C18X C 0.8305(7) 0.8427(7) 1.0574(6) 0.046(3) Uani 0.436(7) 1 d D . P A 2
H18C H 0.813349 0.840800 0.993833 0.055 Uiso 0.436(7) 1 calc R U P A 2
H18D H 0.778208 0.790522 1.059582 0.055 Uiso 0.436(7) 1 calc R U P A 2
C19X C 0.9730(13) 0.8233(9) 1.1998(9) 0.053(4) Uani 0.436(7) 1 d D . P A 2
H19C H 0.921500 0.770269 1.201789 0.064 Uiso 0.436(7) 1 calc R U P A 2
H19D H 1.049002 0.809603 1.228945 0.064 Uiso 0.436(7) 1 calc R U P A 2
C20X C 0.9491(9) 0.8225(10) 1.1018(8) 0.048(5) Uani 0.436(7) 1 d D . P A 2
H20X H 0.958216 0.756016 1.069058 0.058 Uiso 0.436(7) 1 calc R U P A 2
C21X C 1.0281(15) 0.9051(13) 1.0984(11) 0.071(6) Uani 0.436(7) 1 d D . P A 2
H21C H 1.012775 0.904373 1.035345 0.085 Uiso 0.436(7) 1 calc R U P A 2
H21D H 1.105074 0.893167 1.126654 0.085 Uiso 0.436(7) 1 calc R U P A 2
C22X C 1.0133(12) 1.0071(12) 1.1483(12) 0.059(5) Uani 0.436(7) 1 d D . P A 2
H22X H 1.066262 1.060259 1.146791 0.071 Uiso 0.436(7) 1 calc R U P A 2
C23X C 1.0375(12) 1.0083(11) 1.2460(10) 0.064(6) Uani 0.436(7) 1 d D . P A 2
H23C H 1.027601 1.073966 1.278011 0.076 Uiso 0.436(7) 1 calc R U P A 2
H23D H 1.114818 0.998248 1.275940 0.076 Uiso 0.436(7) 1 calc R U P A 2
C24X C 0.9595(8) 0.9252(11) 1.2499(8) 0.053(4) Uani 0.436(7) 1 d D . P A 2
H24X H 0.975298 0.926033 1.313677 0.064 Uiso 0.436(7) 1 calc R U P A 2
C25 C 0.4609(3) 0.9230(3) 1.1123(3) 0.0362(9) Uani 1 1 d . . . . .
C26 C 0.4426(3) 0.8794(3) 1.1834(3) 0.0356(9) Uani 1 1 d . . . . .
C27 C 0.3405(5) 0.8068(5) 1.1438(4) 0.105(3) Uani 1 1 d . . . . .
H27A H 0.346545 0.750378 1.098469 0.125 Uiso 1 1 calc R U . . .
H27B H 0.277446 0.839351 1.113464 0.125 Uiso 1 1 calc R U . . .
C28 C 0.5390(4) 0.8283(4) 1.2245(3) 0.0735(16) Uani 1 1 d . . . . .
H28A H 0.607036 0.877745 1.253503 0.088 Uiso 1 1 calc R U . . .
H28B H 0.547756 0.776572 1.176950 0.088 Uiso 1 1 calc R U . . .
C29 C 0.4362(6) 0.9617(4) 1.2585(4) 0.099(2) Uani 1 1 d . . . . .
H29A H 0.369753 0.993484 1.234893 0.119 Uiso 1 1 calc R U . . .
H29B H 0.501642 1.013626 1.282305 0.119 Uiso 1 1 calc R U . . .
C30 C 0.5228(5) 0.7794(5) 1.2946(4) 0.0788(18) Uani 1 1 d . . . . .
H30 H 0.585201 0.741821 1.318080 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5219(5) 0.8602(5) 1.3668(4) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.515994 0.832083 1.414991 0.105 Uiso 1 1 calc R U . . .
H31B H 0.592234 0.906258 1.392173 0.105 Uiso 1 1 calc R U . . .
C32 C 0.4310(7) 0.9156(5) 1.3362(4) 0.0872(19) Uani 1 1 d . . . . .
H32 H 0.431609 0.969673 1.387308 0.105 Uiso 1 1 calc R U . . .
C33 C 0.3245(6) 0.8509(8) 1.2936(5) 0.122(3) Uani 1 1 d . . . . .
H33A H 0.266040 0.891187 1.270218 0.146 Uiso 1 1 calc R U . . .
H33B H 0.309736 0.824023 1.339293 0.146 Uiso 1 1 calc R U . . .
C34 C 0.3193(6) 0.7661(6) 1.2191(4) 0.119(3) Uani 1 1 d . . . . .
H34 H 0.247419 0.720887 1.193854 0.143 Uiso 1 1 calc R U . . .
C35 C 0.4159(8) 0.7094(4) 1.2520(5) 0.108(3) Uani 1 1 d . . . . .
H35A H 0.406842 0.675783 1.296185 0.130 Uiso 1 1 calc R U . . .
H35B H 0.416816 0.657378 1.200995 0.130 Uiso 1 1 calc R U . . .
C36 C 0.0733(4) 0.4691(3) 0.3728(3) 0.0388(10) Uani 1 1 d . . . . .
C37 C 0.0785(3) 0.4437(3) 0.2809(2) 0.0365(9) Uani 1 1 d . . . . .
C38 C 0.0418(4) 0.3317(3) 0.2369(3) 0.0485(11) Uani 1 1 d . . . . .
H38A H 0.091249 0.293341 0.274401 0.058 Uiso 1 1 calc R U . . .
H38B H -0.033896 0.312778 0.232163 0.058 Uiso 1 1 calc R U . . .
C39 C 0.1970(4) 0.4707(3) 0.2886(3) 0.0534(12) Uani 1 1 d . . . . .
H39A H 0.222297 0.542967 0.316838 0.064 Uiso 1 1 calc R U . . .
H39B H 0.247061 0.433222 0.326673 0.064 Uiso 1 1 calc R U . . .
C40 C 0.0027(4) 0.5017(3) 0.2220(3) 0.0503(11) Uani 1 1 d . . . . .
H40A H 0.026353 0.574294 0.249716 0.060 Uiso 1 1 calc R U . . .
H40B H -0.073545 0.485175 0.217057 0.060 Uiso 1 1 calc R U . . .
C41 C 0.0056(5) 0.4759(4) 0.1289(3) 0.0679(15) Uani 1 1 d . . . . .
H41 H -0.044244 0.514521 0.090804 0.081 Uiso 1 1 calc R U . . .
C42 C 0.1238(5) 0.5020(4) 0.1370(3) 0.0816(18) Uani 1 1 d . . . . .
H42A H 0.126330 0.484868 0.076799 0.098 Uiso 1 1 calc R U . . .
H42B H 0.148545 0.574684 0.163375 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1996(4) 0.4445(4) 0.1957(3) 0.0687(15) Uani 1 1 d . . . . .
H43 H 0.276543 0.462363 0.200944 0.082 Uiso 1 1 calc R U . . .
C44 C 0.1627(4) 0.3341(4) 0.1527(3) 0.0721(16) Uani 1 1 d . . . . .
H44A H 0.212376 0.295573 0.189770 0.087 Uiso 1 1 calc R U . . .
H44B H 0.166137 0.317401 0.092784 0.087 Uiso 1 1 calc R U . . .
C45 C 0.0448(4) 0.3064(4) 0.1437(3) 0.0605(14) Uani 1 1 d . . . . .
H45 H 0.020311 0.233198 0.115237 0.073 Uiso 1 1 calc R U . . .
C46 C -0.0318(4) 0.3651(4) 0.0867(3) 0.0696(15) Uani 1 1 d . . . . .
H46A H -0.031508 0.347986 0.025738 0.083 Uiso 1 1 calc R U . . .
H46B H -0.107870 0.347300 0.081506 0.083 Uiso 1 1 calc R U . . .
C47 C 0.0151(3) 0.2833(3) 0.4584(3) 0.0362(9) Uani 1 1 d . . . . .
H47 H -0.031000 0.285449 0.399621 0.043 Uiso 1 1 calc R U . . .
C48 C 0.0486(3) 0.1943(3) 0.4721(2) 0.0370(9) Uani 1 1 d . . . . .
H48 H 0.025915 0.136379 0.423288 0.044 Uiso 1 1 calc R U . . .
C49 C 0.1158(3) 0.1887(3) 0.5574(2) 0.0339(9) Uani 1 1 d . . . . .
C50 C 0.1449(3) 0.2756(3) 0.6258(3) 0.0380(9) Uani 1 1 d . . . . .
H50 H 0.190285 0.275410 0.685376 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1077(3) 0.3614(3) 0.6071(3) 0.0365(9) Uani 1 1 d . . . . .
H52 H 0.127629 0.419799 0.655217 0.044 Uiso 1 1 calc R U . . .
C53 C 0.1574(3) 0.0964(3) 0.5763(3) 0.0387(10) Uani 1 1 d . . . . .
H53 H 0.191253 0.096065 0.637549 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1525(3) 0.0151(3) 0.5175(3) 0.0427(10) Uani 1 1 d . . . . .
H54 H 0.120206 0.017429 0.456680 0.051 Uiso 1 1 calc R U . . .
C55 C 0.1898(3) -0.0794(3) 0.5322(3) 0.0393(10) Uani 1 1 d . . . . .
C56 C 0.1705(3) -0.1602(3) 0.4591(3) 0.0475(11) Uani 1 1 d . . . . .
H56 H 0.137654 -0.151959 0.400108 0.057 Uiso 1 1 calc R U . . .
C57 C 0.1984(4) -0.2518(3) 0.4711(3) 0.0534(12) Uani 1 1 d . . . . .
H57 H 0.184023 -0.306200 0.420427 0.064 Uiso 1 1 calc R U . . .
C58 C 0.2465(4) -0.2650(3) 0.5551(3) 0.0543(12) Uani 1 1 d . . . . .
H58 H 0.265016 -0.328495 0.563104 0.065 Uiso 1 1 calc R U . . .
C59 C 0.2682(4) -0.1855(3) 0.6285(3) 0.0579(13) Uani 1 1 d . . . . .
H59 H 0.302550 -0.194026 0.687196 0.069 Uiso 1 1 calc R U . . .
C60 C 0.2403(4) -0.0940(3) 0.6171(3) 0.0493(11) Uani 1 1 d . . . . .
H60 H 0.255790 -0.039881 0.668129 0.059 Uiso 1 1 calc R U . . .
O1S O 0.7163(4) 0.5945(4) 1.1737(3) 0.1219(12) Uani 1 1 d D U . . .
N1S N 0.6441(5) 0.5643(5) 1.0268(4) 0.1140(12) Uani 1 1 d D U . . .
C1S C 0.6668(8) 0.6201(8) 1.1080(6) 0.1174(12) Uani 0.771(6) 1 d D U P B 1
H1S H 0.642550 0.683527 1.114457 0.141 Uiso 0.771(6) 1 calc R U P B 1
C2S C 0.5964(8) 0.5916(8) 0.9466(6) 0.1159(14) Uani 0.771(6) 1 d D U P B 1
H2SA H 0.648415 0.589844 0.917052 0.174 Uiso 0.771(6) 1 calc R U P B 1
H2SB H 0.578021 0.659378 0.959079 0.174 Uiso 0.771(6) 1 calc R U P B 1
H2SC H 0.529193 0.544887 0.907353 0.174 Uiso 0.771(6) 1 calc R U P B 1
C3S C 0.6765(8) 0.4613(7) 1.0182(6) 0.1172(14) Uani 0.771(6) 1 d D U P B 1
H3SA H 0.722937 0.453227 0.983607 0.176 Uiso 0.771(6) 1 calc R U P B 1
H3SB H 0.610128 0.411336 0.987533 0.176 Uiso 0.771(6) 1 calc R U P B 1
H3SC H 0.717478 0.452347 1.077979 0.176 Uiso 0.771(6) 1 calc R U P B 1
C1SX C 0.716(2) 0.550(2) 1.0962(15) 0.1178(12) Uani 0.229(6) 1 d D U P B 2
H1SX H 0.768678 0.507974 1.091974 0.141 Uiso 0.229(6) 1 calc R U P B 2
C2SX C 0.588(2) 0.6575(19) 1.0308(18) 0.1163(15) Uani 0.229(6) 1 d D U P B 2
H2SD H 0.596220 0.691819 0.987472 0.174 Uiso 0.229(6) 1 calc R U P B 2
H2SE H 0.622286 0.702244 1.091180 0.174 Uiso 0.229(6) 1 calc R U P B 2
H2SF H 0.509667 0.638221 1.016236 0.174 Uiso 0.229(6) 1 calc R U P B 2
C3SX C 0.601(3) 0.518(2) 0.9270(14) 0.1158(15) Uani 0.229(6) 1 d D U P B 2
H3SD H 0.580745 0.446090 0.914562 0.174 Uiso 0.229(6) 1 calc R U P B 2
H3SE H 0.657344 0.532126 0.904597 0.174 Uiso 0.229(6) 1 calc R U P B 2
H3SF H 0.535220 0.547402 0.897044 0.174 Uiso 0.229(6) 1 calc R U P B 2
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O4 89.62(13) 2_677 . ?
O1 Cu1 O2 168.63(11) 2_677 . ?
O4 Cu1 O2 89.32(13) . . ?
O1 Cu1 O3 89.54(13) 2_677 2_677 ?
O4 Cu1 O3 168.31(11) . 2_677 ?
O2 Cu1 O3 89.21(13) . 2_677 ?
O1 Cu1 N1 97.77(12) 2_677 . ?
O4 Cu1 N1 99.51(11) . . ?
O2 Cu1 N1 93.56(11) . . ?
O3 Cu1 N1 92.16(11) 2_677 . ?
O1 Cu1 Cu1 85.28(8) 2_677 2_677 ?
O4 Cu1 Cu1 86.28(8) . 2_677 ?
O2 Cu1 Cu1 83.36(8) . 2_677 ?
O3 Cu1 Cu1 82.04(8) 2_677 2_677 ?
N1 Cu1 Cu1 173.44(9) . 2_677 ?
O5 Cu2 O5 180.0 2_566 . ?
O5 Cu2 N2 90.51(11) 2_566 2_566 ?
O5 Cu2 N2 89.49(11) . 2_566 ?
O5 Cu2 N2 89.49(11) 2_566 . ?
O5 Cu2 N2 90.51(11) . . ?
N2 Cu2 N2 180.0 2_566 . ?
C14 O1 Cu1 122.2(3) . 2_677 ?
C14 O2 Cu1 124.0(3) . . ?
C25 O3 Cu1 126.1(3) . 2_677 ?
C36 O5 Cu2 104.5(2) . . ?
C25 O4 Cu1 121.1(2) . . ?
C1 N1 C5 116.0(3) . . ?
C1 N1 Cu1 124.0(3) . . ?
C5 N1 Cu1 119.9(3) . . ?
C52 N2 C47 116.8(3) . . ?
C52 N2 Cu2 122.0(3) . . ?
C47 N2 Cu2 121.2(2) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 115.7(4) . . ?
C2 C3 C6 121.0(4) . . ?
C4 C3 C6 123.3(4) . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 124.3(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C7 C6 C3 128.4(4) . . ?
C7 C6 H6 115.8 . . ?
C3 C6 H6 115.8 . . ?
C6 C7 C8 126.8(4) . . ?
C6 C7 H7 116.6 . . ?
C8 C7 H7 116.6 . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 C7 119.9(4) . . ?
C9 C8 C7 122.5(4) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O1 C14 O2 125.1(4) . . ?
O1 C14 C15 114.9(5) . . ?
O2 C14 C15 120.0(5) . . ?
O1 C14 C15X 122.2(5) . . ?
O2 C14 C15X 112.5(5) . . ?
C14 C15 C18 110.7(9) . . ?
C14 C15 C16 107.1(9) . . ?
C18 C15 C16 106.2(10) . . ?
C14 C15 C17 115.7(10) . . ?
C18 C15 C17 109.3(10) . . ?
C16 C15 C17 107.2(9) . . ?
C24 C16 C15 111.4(9) . . ?
C24 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C24 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C22 C17 C15 110.1(9) . . ?
C22 C17 H17A 109.6 . . ?
C15 C17 H17A 109.6 . . ?
C22 C17 H17B 109.6 . . ?
C15 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C15 C18 C20 110.5(9) . . ?
C15 C18 H18A 109.6 . . ?
C20 C18 H18A 109.6 . . ?
C15 C18 H18B 109.6 . . ?
C20 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C24 C19 C20 110.8(8) . . ?
C24 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C24 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 110.3(8) . . ?
C19 C20 C18 108.4(10) . . ?
C21 C20 C18 109.6(9) . . ?
C19 C20 H20 109.5 . . ?
C21 C20 H20 109.5 . . ?
C18 C20 H20 109.5 . . ?
C22 C21 C20 110.0(7) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C21 110.3(7) . . ?
C23 C22 C17 107.7(8) . . ?
C21 C22 C17 110.3(9) . . ?
C23 C22 H22 109.5 . . ?
C21 C22 H22 109.5 . . ?
C17 C22 H22 109.5 . . ?
C24 C23 C22 111.0(7) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C23 110.6(7) . . ?
C19 C24 C16 107.9(9) . . ?
C23 C24 C16 108.4(9) . . ?
C19 C24 H24 110.0 . . ?
C23 C24 H24 110.0 . . ?
C16 C24 H24 110.0 . . ?
C18X C15X C17X 110.4(10) . . ?
C18X C15X C16X 110.5(11) . . ?
C17X C15X C16X 109.7(10) . . ?
C18X C15X C14 113.8(9) . . ?
C17X C15X C14 105.4(9) . . ?
C16X C15X C14 106.8(8) . . ?
C24X C16X C15X 109.5(10) . . ?
C24X C16X H16C 109.8 . . ?
C15X C16X H16C 109.8 . . ?
C24X C16X H16D 109.8 . . ?
C15X C16X H16D 109.8 . . ?
H16C C16X H16D 108.2 . . ?
C22X C17X C15X 107.2(11) . . ?
C22X C17X H17C 110.3 . . ?
C15X C17X H17C 110.3 . . ?
C22X C17X H17D 110.3 . . ?
C15X C17X H17D 110.3 . . ?
H17C C17X H17D 108.5 . . ?
C15X C18X C20X 109.2(10) . . ?
C15X C18X H18C 109.8 . . ?
C20X C18X H18C 109.8 . . ?
C15X C18X H18D 109.8 . . ?
C20X C18X H18D 109.8 . . ?
H18C C18X H18D 108.3 . . ?
C24X C19X C20X 109.7(7) . . ?
C24X C19X H19C 109.7 . . ?
C20X C19X H19C 109.7 . . ?
C24X C19X H19D 109.7 . . ?
C20X C19X H19D 109.7 . . ?
H19C C19X H19D 108.2 . . ?
C21X C20X C18X 108.6(12) . . ?
C21X C20X C19X 109.9(8) . . ?
C18X C20X C19X 108.9(10) . . ?
C21X C20X H20X 109.8 . . ?
C18X C20X H20X 109.8 . . ?
C19X C20X H20X 109.8 . . ?
C20X C21X C22X 109.6(9) . . ?
C20X C21X H21C 109.7 . . ?
C22X C21X H21C 109.7 . . ?
C20X C21X H21D 109.7 . . ?
C22X C21X H21D 109.7 . . ?
H21C C21X H21D 108.2 . . ?
C17X C22X C23X 110.8(12) . . ?
C17X C22X C21X 109.5(13) . . ?
C23X C22X C21X 109.7(10) . . ?
C17X C22X H22X 108.9 . . ?
C23X C22X H22X 108.9 . . ?
C21X C22X H22X 108.9 . . ?
C22X C23X C24X 109.9(9) . . ?
C22X C23X H23C 109.7 . . ?
C24X C23X H23C 109.7 . . ?
C22X C23X H23D 109.7 . . ?
C24X C23X H23D 109.7 . . ?
H23C C23X H23D 108.2 . . ?
C19X C24X C16X 110.8(11) . . ?
C19X C24X C23X 110.3(8) . . ?
C16X C24X C23X 106.0(10) . . ?
C19X C24X H24X 109.9 . . ?
C16X C24X H24X 109.9 . . ?
C23X C24X H24X 109.9 . . ?
O3 C25 O4 124.5(4) . . ?
O3 C25 C26 117.8(3) . . ?
O4 C25 C26 117.7(3) . . ?
C27 C26 C28 109.5(4) . . ?
C27 C26 C25 111.0(3) . . ?
C28 C26 C25 108.8(3) . . ?
C27 C26 C29 109.1(5) . . ?
C28 C26 C29 107.4(4) . . ?
C25 C26 C29 111.0(3) . . ?
C26 C27 C34 110.5(4) . . ?
C26 C27 H27A 109.6 . . ?
C34 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C34 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C26 C28 C30 111.0(4) . . ?
C26 C28 H28A 109.4 . . ?
C30 C28 H28A 109.4 . . ?
C26 C28 H28B 109.4 . . ?
C30 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C26 C29 C32 109.7(4) . . ?
C26 C29 H29A 109.7 . . ?
C32 C29 H29A 109.7 . . ?
C26 C29 H29B 109.7 . . ?
C32 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C35 111.0(5) . . ?
C31 C30 C28 106.7(5) . . ?
C35 C30 C28 109.5(5) . . ?
C31 C30 H30 109.9 . . ?
C35 C30 H30 109.9 . . ?
C28 C30 H30 109.9 . . ?
C32 C31 C30 111.9(5) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 112.1(6) . . ?
C31 C32 C29 111.3(5) . . ?
C33 C32 C29 102.9(6) . . ?
C31 C32 H32 110.1 . . ?
C33 C32 H32 110.1 . . ?
C29 C32 H32 110.1 . . ?
C32 C33 C34 113.0(5) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 109.6(5) . . ?
C33 C34 C27 110.2(6) . . ?
C35 C34 C27 103.2(7) . . ?
C33 C34 H34 111.2 . . ?
C35 C34 H34 111.2 . . ?
C27 C34 H34 111.2 . . ?
C30 C35 C34 110.6(5) . . ?
C30 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
O6 C36 O5 122.1(4) . . ?
O6 C36 C37 121.9(4) . . ?
O5 C36 C37 115.9(4) . . ?
C36 C37 C40 109.6(3) . . ?
C36 C37 C38 110.0(3) . . ?
C40 C37 C38 109.1(3) . . ?
C36 C37 C39 110.6(3) . . ?
C40 C37 C39 109.1(4) . . ?
C38 C37 C39 108.5(3) . . ?
C45 C38 C37 110.0(3) . . ?
C45 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C45 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C43 C39 C37 109.4(4) . . ?
C43 C39 H39A 109.8 . . ?
C37 C39 H39A 109.8 . . ?
C43 C39 H39B 109.8 . . ?
C37 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C37 C40 C41 110.3(4) . . ?
C37 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
C37 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C46 C41 C40 109.2(4) . . ?
C46 C41 C42 109.0(4) . . ?
C40 C41 C42 109.4(4) . . ?
C46 C41 H41 109.7 . . ?
C40 C41 H41 109.7 . . ?
C42 C41 H41 109.7 . . ?
C43 C42 C41 109.7(4) . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 108.8(4) . . ?
C44 C43 C39 110.2(4) . . ?
C42 C43 C39 110.3(4) . . ?
C44 C43 H43 109.2 . . ?
C42 C43 H43 109.2 . . ?
C39 C43 H43 109.2 . . ?
C43 C44 C45 109.5(4) . . ?
C43 C44 H44A 109.8 . . ?
C45 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C38 109.2(4) . . ?
C46 C45 C44 110.0(4) . . ?
C38 C45 C44 108.8(4) . . ?
C46 C45 H45 109.6 . . ?
C38 C45 H45 109.6 . . ?
C44 C45 H45 109.6 . . ?
C41 C46 C45 109.8(4) . . ?
C41 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
C41 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N2 C47 C48 122.7(3) . . ?
N2 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 117.1(4) . . ?
C50 C49 C53 120.1(3) . . ?
C48 C49 C53 122.8(3) . . ?
C52 C50 C49 119.5(4) . . ?
C52 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
N2 C52 C50 123.8(4) . . ?
N2 C52 H52 118.1 . . ?
C50 C52 H52 118.1 . . ?
C54 C53 C49 126.4(4) . . ?
C54 C53 H53 116.8 . . ?
C49 C53 H53 116.8 . . ?
C53 C54 C55 128.8(4) . . ?
C53 C54 H54 115.6 . . ?
C55 C54 H54 115.6 . . ?
C60 C55 C56 117.6(4) . . ?
C60 C55 C54 122.6(4) . . ?
C56 C55 C54 119.7(4) . . ?
C57 C56 C55 120.9(4) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C57 C58 C59 119.5(4) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C59 C60 C55 121.1(4) . . ?
C59 C60 H60 119.4 . . ?
C55 C60 H60 119.4 . . ?
C1S N1S C2S 126.9(9) . . ?
C1S N1S C3S 117.5(7) . . ?
C2S N1S C3S 115.6(7) . . ?
C1SX N1S C3SX 137.4(19) . . ?
C1SX N1S C2SX 120.7(17) . . ?
C3SX N1S C2SX 101.3(14) . . ?
O1S C1S N1S 122.9(11) . . ?
O1S C1S H1S 118.6 . . ?
N1S C1S H1S 118.6 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C1SX O1S 119(2) . . ?
N1S C1SX H1SX 120.4 . . ?
O1S C1SX H1SX 120.4 . . ?
N1S C2SX H2SD 109.5 . . ?
N1S C2SX H2SE 109.5 . . ?
H2SD C2SX H2SE 109.5 . . ?
N1S C2SX H2SF 109.5 . . ?
H2SD C2SX H2SF 109.5 . . ?
H2SE C2SX H2SF 109.5 . . ?
N1S C3SX H3SD 109.5 . . ?
N1S C3SX H3SE 109.5 . . ?
H3SD C3SX H3SE 109.5 . . ?
N1S C3SX H3SF 109.5 . . ?
H3SD C3SX H3SF 109.5 . . ?
H3SE C3SX H3SF 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
Cu1 O1 1.961(3) 2_677 ?
Cu1 O4 1.962(3) . ?
Cu1 O2 1.964(3) . ?
Cu1 O3 1.964(3) 2_677 ?
Cu1 N1 2.161(3) . ?
Cu1 Cu1 2.6179(9) 2_677 ?
Cu2 O5 1.954(2) 2_566 ?
Cu2 O5 1.954(2) . ?
Cu2 N2 2.035(3) 2_566 ?
Cu2 N2 2.035(3) . ?
O1 C14 1.250(5) . ?
O2 C14 1.262(4) . ?
O3 C25 1.250(4) . ?
O5 C36 1.293(5) . ?
O4 C25 1.257(4) . ?
O6 C36 1.238(5) . ?
N1 C1 1.329(5) . ?
N1 C5 1.332(5) . ?
N2 C52 1.337(5) . ?
N2 C47 1.349(4) . ?
C1 C2 1.363(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(5) . ?
C3 C6 1.457(5) . ?
C4 C5 1.374(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.313(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.457(5) . ?
C7 H7 0.9500 . ?
C8 C13 1.388(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.368(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.470(19) . ?
C14 C15X 1.579(18) . ?
C15 C18 1.539(11) . ?
C15 C16 1.545(12) . ?
C15 C17 1.551(12) . ?
C16 C24 1.538(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.540(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.545(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.494(11) . ?
C19 C20 1.494(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.503(11) . ?
C20 H20 1.0000 . ?
C21 C22 1.501(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.499(11) . ?
C22 H22 1.0000 . ?
C23 C24 1.497(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24 1.0000 . ?
C15X C18X 1.529(10) . ?
C15X C17X 1.532(9) . ?
C15X C16X 1.534(9) . ?
C16X C24X 1.533(9) . ?
C16X H16C 0.9900 . ?
C16X H16D 0.9900 . ?
C17X C22X 1.520(17) . ?
C17X H17C 0.9900 . ?
C17X H17D 0.9900 . ?
C18X C20X 1.537(9) . ?
C18X H18C 0.9900 . ?
C18X H18D 0.9900 . ?
C19X C24X 1.532(9) . ?
C19X C20X 1.539(9) . ?
C19X H19C 0.9900 . ?
C19X H19D 0.9900 . ?
C20X C21X 1.534(9) . ?
C20X H20X 1.0000 . ?
C21X C22X 1.537(17) . ?
C21X H21C 0.9900 . ?
C21X H21D 0.9900 . ?
C22X C23X 1.533(18) . ?
C22X H22X 1.0000 . ?
C23X C24X 1.534(9) . ?
C23X H23C 0.9900 . ?
C23X H23D 0.9900 . ?
C24X H24X 1.0000 . ?
C25 C26 1.526(5) . ?
C26 C27 1.475(6) . ?
C26 C28 1.502(6) . ?
C26 C29 1.528(6) . ?
C27 C34 1.587(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.544(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.583(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.456(8) . ?
C30 C35 1.502(8) . ?
C30 H30 1.0000 . ?
C31 C32 1.452(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.462(9) . ?
C32 H32 1.0000 . ?
C33 C34 1.487(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.525(10) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(5) . ?
C37 C40 1.522(6) . ?
C37 C38 1.530(5) . ?
C37 C39 1.541(6) . ?
C38 C45 1.529(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C43 1.521(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.527(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.513(7) . ?
C41 C42 1.534(7) . ?
C41 H41 1.0000 . ?
C42 C43 1.516(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.509(7) . ?
C43 H43 1.0000 . ?
C44 C45 1.530(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.517(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.371(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(5) . ?
C49 C53 1.472(5) . ?
C50 C52 1.367(5) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.301(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.463(5) . ?
C54 H54 0.9500 . ?
C55 C60 1.387(6) . ?
C55 C56 1.394(5) . ?
C56 C57 1.378(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.364(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.373(6) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
O1S C1S 1.188(9) . ?
O1S C1SX 1.30(3) . ?
N1S C1SX 1.25(2) . ?
N1S C1S 1.316(10) . ?
N1S C2S 1.395(9) . ?
N1S C3S 1.504(10) . ?
N1S C3SX 1.51(2) . ?
N1S C2SX 1.52(2) . ?
C1S H1S 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C1SX H1SX 0.9500 . ?
C2SX H2SD 0.9800 . ?
C2SX H2SE 0.9800 . ?
C2SX H2SF 0.9800 . ?
C3SX H3SD 0.9800 . ?
C3SX H3SE 0.9800 . ?
C3SX H3SF 0.9800 . ?
