#------------------------------------------------------------------------------
#$Date: 2025-10-06 12:08:50 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302710 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/39/7063964.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_7063964
loop_
_publ_author_name
'Santra, Souvik'
'Guchhait, Nikhil'
_publ_section_title
;
 Substituent effect on the solvatochromic behaviour of benzoimidazole
 based donor--acceptor type fluorescent molecules
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16256
_journal_page_last               16270
_journal_paper_doi               10.1039/D5NJ02580J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C25 H18 N2 O'
_chemical_formula_sum            'C25 H18 N2 O'
_chemical_formula_weight         362.41
_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     dual
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-19 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.011(2)
_cell_angle_beta                 99.672(2)
_cell_angle_gamma                89.998(2)
_cell_formula_units_Z            8
_cell_length_a                   9.6034(4)
_cell_length_b                   21.4059(10)
_cell_length_c                   18.5722(8)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    141.00
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.20
_cell_volume                     3763.6(3)
_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      141.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1224
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            112457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.151
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.8826.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       needle
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0619
_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)+(0.0534P)²+1.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11111
_reflns_number_total             15416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02580j2.cif
_cod_data_source_block           ss_a
_cod_depositor_comments
'Adding full bibliography for 7063964--7063965.cif.'
_cod_database_code               7063964
_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.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00L(H00L), C00N(H00N),
 C00P(H00P), C00Q(H00Q), C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011),
 C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01H(H01H), C01J(H01J), C01L(H01L),
 C01M(H01M), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C022(H022), C023(H023), C024(H024), C025(H025),
 C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K),
 C02L(H02L), C02N(H02N), C02O(H02O), C02P(H02P), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C034(H034)
;
_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
O001 O 1.13653(18) 0.84800(8) 0.58038(9) 0.0390(4) Uani 1 1 d . . . . .
O002 O 0.63645(18) 0.65195(8) 0.58043(9) 0.0393(4) Uani 1 1 d . . . . .
O003 O -0.04732(18) 0.72971(8) 0.35761(9) 0.0410(4) Uani 1 1 d . . . . .
O004 O 0.45278(18) 0.77021(8) 0.35752(9) 0.0414(4) Uani 1 1 d . . . . .
N005 N 0.4756(2) 0.60915(9) 0.64100(10) 0.0314(4) Uani 1 1 d . . . . .
N006 N -0.02180(19) 0.74290(8) 0.06806(10) 0.0284(4) Uani 1 1 d . . . . .
N007 N 0.9754(2) 0.89097(9) 0.64087(10) 0.0313(4) Uani 1 1 d . . . . .
N008 N -0.52206(19) 0.75708(8) 0.06811(10) 0.0287(4) Uani 1 1 d . . . . .
N009 N 0.7436(2) 0.97355(10) 0.30354(10) 0.0325(5) Uani 1 1 d . . . . .
N00A N -0.2015(2) 0.65670(10) 0.38088(11) 0.0369(5) Uani 1 1 d . . . . .
N00B N 0.2983(2) 0.84325(10) 0.38077(11) 0.0366(5) Uani 1 1 d . . . . .
N00C N 0.2437(2) 0.52641(10) 0.30347(10) 0.0329(5) Uani 1 1 d . . . . .
C00D C 0.0242(2) 0.83512(10) -0.00118(12) 0.0270(5) Uani 1 1 d . . . . .
H00D H 0.118942 0.835452 0.023877 0.032 Uiso 1 1 calc R U . . .
C00E C -0.4757(2) 0.66461(10) -0.00115(12) 0.0267(5) Uani 1 1 d . . . . .
H00E H -0.380932 0.664199 0.023949 0.032 Uiso 1 1 calc R U . . .
C00F C -0.0688(2) 0.78961(10) 0.01488(12) 0.0266(5) Uani 1 1 d . . . . .
C00G C 0.0550(2) 0.81519(10) 0.16879(12) 0.0269(5) Uani 1 1 d . . . . .
H00G H -0.014692 0.844393 0.147810 0.032 Uiso 1 1 calc R U . . .
C00H C 0.4458(2) 0.51349(10) 0.23977(12) 0.0282(5) Uani 1 1 d . . . . .
H00H H 0.502600 0.499664 0.283758 0.034 Uiso 1 1 calc R U . . .
C00I C -0.1698(2) 0.69884(11) 0.33608(12) 0.0288(5) Uani 1 1 d . . . . .
C00J C -0.2568(2) 0.71376(10) 0.26607(12) 0.0266(5) Uani 1 1 d . . . . .
C00K C -0.5688(2) 0.71039(10) 0.01498(12) 0.0255(5) Uani 1 1 d . . . . .
C00L C 0.1409(2) 0.82889(10) 0.23401(12) 0.0272(5) Uani 1 1 d . . . . .
H00L H 0.130630 0.867701 0.257382 0.033 Uiso 1 1 calc R U . . .
C00M C 0.2434(2) 0.78616(10) 0.26622(12) 0.0270(5) Uani 1 1 d . . . . .
C00N C 0.9459(2) 0.98655(10) 0.23966(12) 0.0289(5) Uani 1 1 d . . . . .
H00N H 1.002705 1.000470 0.283604 0.035 Uiso 1 1 calc R U . . .
C00O C -0.5718(2) 0.81967(10) 0.05743(12) 0.0255(5) Uani 1 1 d . . . . .
C00P C -0.6058(2) 0.85358(10) 0.11616(13) 0.0286(5) Uani 1 1 d . . . . .
H00P H -0.598444 0.834570 0.162861 0.034 Uiso 1 1 calc R U . . .
C00Q C -0.4449(2) 0.68479(10) 0.16854(12) 0.0281(5) Uani 1 1 d . . . . .
H00Q H -0.513956 0.655437 0.147295 0.034 Uiso 1 1 calc R U . . .
C00R C 0.8056(2) 0.96996(10) 0.23909(12) 0.0277(5) Uani 1 1 d . . . . .
C00S C 0.3300(2) 0.80084(11) 0.33568(12) 0.0298(5) Uani 1 1 d . . . . .
C00T C -0.4305(2) 0.74151(10) 0.13351(12) 0.0253(5) Uani 1 1 d . . . . .
C00U C 0.3054(2) 0.53014(10) 0.23912(12) 0.0280(5) Uani 1 1 d . . . . .
C00V C -0.0206(2) 0.88000(11) -0.05355(12) 0.0297(5) Uani 1 1 d . . . . .
H00V H 0.043861 0.910964 -0.064195 0.036 Uiso 1 1 calc R U . . .
C00W C 0.8140(2) 0.95162(11) 0.37140(12) 0.0289(5) Uani 1 1 d . . . . .
C00X C -0.3591(2) 0.67125(10) 0.23393(12) 0.0278(5) Uani 1 1 d . . . . .
H00X H -0.369670 0.632541 0.257422 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.2594(2) 0.73023(10) 0.23001(12) 0.0282(5) Uani 1 1 d . . . . .
H00Y H 0.329255 0.701068 0.250894 0.034 Uiso 1 1 calc R U . . .
C00Z C 0.0697(2) 0.75861(10) 0.13336(12) 0.0259(5) Uani 1 1 d . . . . .
C010 C -0.0719(2) 0.68029(10) 0.05747(12) 0.0263(5) Uani 1 1 d . . . . .
C011 C -0.1060(2) 0.64629(10) 0.11604(13) 0.0282(5) Uani 1 1 d . . . . .
H011 H -0.098791 0.665428 0.162672 0.034 Uiso 1 1 calc R U . . .
C012 C 0.3135(2) 0.54846(11) 0.37148(12) 0.0291(5) Uani 1 1 d . . . . .
C013 C 1.0169(2) 0.88384(11) 0.57844(12) 0.0299(5) Uani 1 1 d . . . . .
C014 C 0.1751(2) 0.71683(10) 0.16421(12) 0.0281(5) Uani 1 1 d . . . . .
H014 H 0.188534 0.678954 0.139619 0.034 Uiso 1 1 calc R U . . .
C015 C -0.5204(2) 0.61982(10) -0.05347(12) 0.0291(5) Uani 1 1 d . . . . .
H015 H -0.456078 0.588793 -0.064143 0.035 Uiso 1 1 calc R U . . .
C016 C -0.2404(2) 0.76969(10) 0.23017(12) 0.0282(5) Uani 1 1 d . . . . .
H016 H -0.170566 0.798822 0.251148 0.034 Uiso 1 1 calc R U . . .
C017 C 0.2236(3) 0.54914(11) 0.17374(13) 0.0338(5) Uani 1 1 d . . . . .
H017 H 0.127451 0.560206 0.172674 0.041 Uiso 1 1 calc R U . . .
C018 C -0.0865(2) 0.65206(11) -0.01076(13) 0.0329(5) Uani 1 1 d . . . . .
H018 H -0.065631 0.674926 -0.051473 0.039 Uiso 1 1 calc R U . . .
C019 C 0.5169(2) 0.61607(11) 0.57855(13) 0.0309(5) Uani 1 1 d . . . . .
C01A C 0.9511(2) 0.90798(11) 0.50774(12) 0.0294(5) Uani 1 1 d . . . . .
C01B C 0.7767(3) 0.97417(11) 0.43647(13) 0.0339(5) Uani 1 1 d . . . . .
H01B H 0.704394 1.004727 0.434471 0.041 Uiso 1 1 calc R U . . .
C01C C 0.7808(3) 0.94807(11) 0.11056(13) 0.0364(6) Uani 1 1 d . . . . .
H01C H 0.724035 0.935096 0.066188 0.044 Uiso 1 1 calc R U . . .
C01D C -0.3251(2) 0.78310(10) 0.16421(12) 0.0281(5) Uani 1 1 d . . . . .
H01D H -0.311510 0.820938 0.139578 0.034 Uiso 1 1 calc R U . . .
C01E C 0.7234(3) 0.95074(11) 0.17401(13) 0.0328(5) Uani 1 1 d . . . . .
H01E H 0.627430 0.939405 0.173100 0.039 Uiso 1 1 calc R U . . .
C01F C 0.4511(2) 0.59196(11) 0.50777(12) 0.0304(5) Uani 1 1 d . . . . .
C01G C 0.6031(2) 0.99777(11) 0.29639(12) 0.0318(5) Uani 1 1 d . . . . .
C01H C -0.5860(2) 0.84785(11) -0.01065(13) 0.0326(5) Uani 1 1 d . . . . .
H01H H -0.563996 0.825054 -0.051177 0.039 Uiso 1 1 calc R U . . .
C01I C 1.0728(3) 0.85669(11) 0.68992(13) 0.0326(5) Uani 1 1 d . . . . .
C01J C 0.9887(2) 0.88598(11) 0.44314(13) 0.0326(5) Uani 1 1 d . . . . .
H01J H 1.062173 0.855962 0.445262 0.039 Uiso 1 1 calc R U . . .
C01K C 0.5731(3) 0.64340(11) 0.68998(13) 0.0335(5) Uani 1 1 d . . . . .
C01L C 0.2778(3) 0.52590(11) 0.43679(13) 0.0335(5) Uani 1 1 d . . . . .
H01L H 0.206297 0.495002 0.435029 0.040 Uiso 1 1 calc R U . . .
C01M C 0.5022(3) 0.51716(11) 0.17618(13) 0.0336(5) Uani 1 1 d . . . . .
H01M H 0.598575 0.506650 0.176977 0.040 Uiso 1 1 calc R U . . .
C01N C 1.0024(3) 0.98272(10) 0.17604(13) 0.0328(5) Uani 1 1 d . . . . .
H01N H 1.098904 0.992977 0.176819 0.039 Uiso 1 1 calc R U . . .
C01O C 0.8434(2) 0.95259(11) 0.50306(13) 0.0335(5) Uani 1 1 d . . . . .
H01O H 0.816122 0.968159 0.546526 0.040 Uiso 1 1 calc R U . . .
C01P C 0.1031(2) 0.50231(11) 0.29639(12) 0.0317(5) Uani 1 1 d . . . . .
C01Q C -0.6504(2) 0.91514(11) 0.10637(14) 0.0333(5) Uani 1 1 d . . . . .
H01Q H -0.672200 0.938173 0.146759 0.040 Uiso 1 1 calc R U . . .
C01R C -0.0025(3) 0.53546(12) 0.32241(14) 0.0375(6) Uani 1 1 d . . . . .
H01R H 0.017934 0.575177 0.344493 0.045 Uiso 1 1 calc R U . . .
C01S C -0.7510(3) 0.66500(12) -0.07459(13) 0.0362(6) Uani 1 1 d . . . . .
H01S H -0.845332 0.665555 -0.100257 0.043 Uiso 1 1 calc R U . . .
C01T C 0.3441(3) 0.54757(11) 0.50317(13) 0.0337(5) Uani 1 1 d . . . . .
H01T H 0.316721 0.532089 0.546639 0.040 Uiso 1 1 calc R U . . .
C01U C 0.4885(3) 0.61410(11) 0.44306(13) 0.0334(5) Uani 1 1 d . . . . .
H01U H 0.561662 0.644233 0.445156 0.040 Uiso 1 1 calc R U . . .
C01V C 0.5052(3) 0.79651(11) 0.42498(13) 0.0355(6) Uani 1 1 d . . . . .
C01W C -0.2080(2) 0.79022(11) -0.02182(13) 0.0328(5) Uani 1 1 d . . . . .
H01W H -0.273332 0.759924 -0.010558 0.039 Uiso 1 1 calc R U . . .
C01X C 0.4211(2) 0.59306(11) 0.37621(13) 0.0323(5) Uani 1 1 d . . . . .
H01X H 0.448009 0.608971 0.332805 0.039 Uiso 1 1 calc R U . . .
C01Y C 0.9200(3) 0.96413(11) 0.11144(13) 0.0369(6) Uani 1 1 d . . . . .
H01Y H 0.959152 0.962423 0.067771 0.044 Uiso 1 1 calc R U . . .
C01Z C -0.7077(2) 0.70961(11) -0.02146(13) 0.0330(5) Uani 1 1 d . . . . .
H01Z H -0.773137 0.739755 -0.009897 0.040 Uiso 1 1 calc R U . . .
C020 C 0.2807(3) 0.55206(11) 0.11043(13) 0.0376(6) Uani 1 1 d . . . . .
H020 H 0.223930 0.565201 0.066138 0.045 Uiso 1 1 calc R U . . .
C021 C 0.9213(2) 0.90696(11) 0.37615(12) 0.0327(5) Uani 1 1 d . . . . .
H021 H 0.947942 0.890901 0.332756 0.039 Uiso 1 1 calc R U . . .
C022 C -0.6584(3) 0.61975(11) -0.09056(12) 0.0331(5) Uani 1 1 d . . . . .
H022 H -0.688779 0.588903 -0.126563 0.040 Uiso 1 1 calc R U . . .
C023 C -0.1581(3) 0.88027(11) -0.09059(13) 0.0330(5) Uani 1 1 d . . . . .
H023 H -0.188420 0.911195 -0.126492 0.040 Uiso 1 1 calc R U . . .
C024 C 0.5711(3) 1.05516(12) 0.26263(13) 0.0351(6) Uani 1 1 d . . . . .
H024 H 0.642050 1.077903 0.243851 0.042 Uiso 1 1 calc R U . . .
C025 C 0.4201(3) 0.53595(11) 0.11131(13) 0.0375(6) Uani 1 1 d . . . . .
H025 H 0.459366 0.537739 0.067705 0.045 Uiso 1 1 calc R U . . .
C026 C 0.6710(3) 0.66957(12) 0.65300(13) 0.0366(6) Uani 1 1 d . . . . .
C027 C 1.1706(3) 0.83048(12) 0.65276(13) 0.0372(6) Uani 1 1 d . . . . .
C028 C -0.2509(3) 0.83505(12) -0.07474(13) 0.0362(6) Uani 1 1 d . . . . .
H028 H -0.345212 0.834648 -0.100390 0.043 Uiso 1 1 calc R U . . .
C029 C 0.3319(3) 1.04643(13) 0.28363(14) 0.0406(6) Uani 1 1 d . . . . .
H029 H 0.239466 1.063321 0.279786 0.049 Uiso 1 1 calc R U . . .
C02A C 0.0056(3) 0.70360(11) 0.42493(13) 0.0355(6) Uani 1 1 d . . . . .
C02B C -0.1503(2) 0.58486(11) 0.10683(14) 0.0339(5) Uani 1 1 d . . . . .
H02B H -0.171996 0.561979 0.147338 0.041 Uiso 1 1 calc R U . . .
C02C C 0.0710(3) 0.44478(12) 0.26273(13) 0.0354(6) Uani 1 1 d . . . . .
H02C H 0.141983 0.421928 0.244133 0.042 Uiso 1 1 calc R U . . .
C02D C -0.1685(3) 0.45355(13) 0.28349(14) 0.0394(6) Uani 1 1 d . . . . .
H02D H -0.261008 0.436685 0.279600 0.047 Uiso 1 1 calc R U . . .
C02E C -0.6633(3) 0.94327(11) 0.03890(14) 0.0384(6) Uani 1 1 d . . . . .
H02E H -0.693271 0.985520 0.032772 0.046 Uiso 1 1 calc R U . . .
C02F C 0.4980(3) 0.96447(12) 0.32232(14) 0.0379(6) Uani 1 1 d . . . . .
H02F H 0.518627 0.924670 0.344142 0.045 Uiso 1 1 calc R U . . .
C02G C -0.6324(3) 0.90946(12) -0.01983(15) 0.0400(6) Uani 1 1 d . . . . .
H02G H -0.642735 0.928341 -0.066719 0.048 Uiso 1 1 calc R U . . .
C02H C 0.4356(3) 1.07913(13) 0.25640(14) 0.0397(6) Uani 1 1 d . . . . .
H02H H 0.413907 1.118330 0.233247 0.048 Uiso 1 1 calc R U . . .
C02I C -0.1631(3) 0.55658(11) 0.03926(15) 0.0392(6) Uani 1 1 d . . . . .
H02I H -0.193235 0.514356 0.033110 0.047 Uiso 1 1 calc R U . . .
C02J C -0.1316(3) 0.59047(12) -0.01954(15) 0.0408(6) Uani 1 1 d . . . . .
H02J H -0.140909 0.571371 -0.066284 0.049 Uiso 1 1 calc R U . . .
C02K C 1.0817(3) 0.84630(12) 0.76468(14) 0.0408(6) Uani 1 1 d . . . . .
H02K H 1.015423 0.864038 0.791416 0.049 Uiso 1 1 calc R U . . .
C02L C -0.0644(3) 0.42092(13) 0.25637(14) 0.0399(6) Uani 1 1 d . . . . .
H02L H -0.085958 0.381726 0.233154 0.048 Uiso 1 1 calc R U . . .
C02M C 0.4104(3) 0.84049(12) 0.43953(14) 0.0413(6) Uani 1 1 d . . . . .
C02N C -0.1369(3) 0.51108(13) 0.31640(14) 0.0408(6) Uani 1 1 d . . . . .
H02N H -0.208074 0.533839 0.334918 0.049 Uiso 1 1 calc R U . . .
C02O C 0.3632(3) 0.98887(13) 0.31660(14) 0.0411(6) Uani 1 1 d . . . . .
H02O H 0.292058 0.966177 0.335258 0.049 Uiso 1 1 calc R U . . .
C02P C 0.5817(3) 0.65381(12) 0.76453(14) 0.0408(6) Uani 1 1 d . . . . .
H02P H 0.515186 0.636183 0.791214 0.049 Uiso 1 1 calc R U . . .
C02Q C -0.0892(3) 0.65958(13) 0.43967(14) 0.0418(6) Uani 1 1 d . . . . .
C02R C 0.6914(3) 0.69094(13) 0.79798(15) 0.0481(7) Uani 1 1 d . . . . .
H02R H 0.700196 0.699012 0.848843 0.058 Uiso 1 1 calc R U . . .
C02S C 0.7821(3) 0.70637(14) 0.68520(16) 0.0505(7) Uani 1 1 d . . . . .
H02S H 0.849154 0.723373 0.658402 0.061 Uiso 1 1 calc R U . . .
C02T C 0.7892(3) 0.71684(14) 0.75939(16) 0.0532(8) Uani 1 1 d . . . . .
H02T H 0.862693 0.742336 0.784444 0.064 Uiso 1 1 calc R U . . .
C02U C 1.1912(3) 0.80911(13) 0.79811(15) 0.0482(7) Uani 1 1 d . . . . .
H02U H 1.200012 0.801101 0.848982 0.058 Uiso 1 1 calc R U . . .
C02V C 1.2894(3) 0.78289(14) 0.75920(16) 0.0534(8) Uani 1 1 d . . . . .
H02V H 1.362546 0.757156 0.784129 0.064 Uiso 1 1 calc R U . . .
C02W C 1.2823(3) 0.79360(14) 0.68514(16) 0.0512(7) Uani 1 1 d . . . . .
H02W H 1.349528 0.776774 0.658339 0.061 Uiso 1 1 calc R U . . .
C02X C 0.6299(4) 0.78298(15) 0.47112(17) 0.0638(9) Uani 1 1 d . . . . .
H02X H 0.693780 0.752318 0.459131 0.077 Uiso 1 1 calc R U . . .
C02Y C 0.1296(4) 0.71689(16) 0.47123(18) 0.0648(9) Uani 1 1 d . . . . .
H02Y H 0.193320 0.747684 0.459433 0.078 Uiso 1 1 calc R U . . .
C02Z C 0.1564(5) 0.6843(2) 0.53400(19) 0.0785(12) Uani 1 1 d . . . . .
H02Z H 0.241854 0.691733 0.566837 0.094 Uiso 1 1 calc R U . . .
C030 C 0.6562(5) 0.81561(19) 0.53415(19) 0.0788(12) Uani 1 1 d . . . . .
H030 H 0.741314 0.808033 0.567203 0.095 Uiso 1 1 calc R U . . .
C031 C 0.4376(5) 0.87344(18) 0.5050(2) 0.0807(12) Uani 1 1 d . . . . .
H031 H 0.373918 0.904001 0.517441 0.097 Uiso 1 1 calc R U . . .
C032 C 0.5639(6) 0.8591(2) 0.55153(18) 0.0899(15) Uani 1 1 d . . . . .
H032 H 0.585987 0.880472 0.596844 0.108 Uiso 1 1 calc R U . . .
C033 C -0.0629(5) 0.62639(18) 0.5050(2) 0.0804(12) Uani 1 1 d . . . . .
H033 H -0.126847 0.595884 0.517324 0.097 Uiso 1 1 calc R U . . .
C034 C 0.0635(6) 0.6407(2) 0.55160(18) 0.0923(16) Uani 1 1 d . . . . .
H034 H 0.085511 0.619404 0.596962 0.111 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'
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
C013 O001 C027 103.72(17) . . ?
C019 O002 C026 103.83(18) . . ?
C00I O003 C02A 103.83(19) . . ?
C00S O004 C01V 103.89(18) . . ?
C019 N005 C01K 104.5(2) . . ?
C00F N006 C010 120.24(18) . . ?
C00Z N006 C00F 120.46(18) . . ?
C00Z N006 C010 119.23(18) . . ?
C013 N007 C01I 104.38(19) . . ?
C00K N008 C00O 120.28(18) . . ?
C00T N008 C00K 120.54(17) . . ?
C00T N008 C00O 119.13(17) . . ?
C00R N009 C01G 117.51(18) . . ?
C00W N009 C00R 121.92(18) . . ?
C00W N009 C01G 120.51(18) . . ?
C00I N00A C02Q 103.7(2) . . ?
C00S N00B C02M 103.8(2) . . ?
C00U N00C C01P 117.58(18) . . ?
C012 N00C C00U 122.15(19) . . ?
C012 N00C C01P 120.19(18) . . ?
C00F C00D H00D 119.9 . . ?
C00V C00D H00D 119.9 . . ?
C00V C00D C00F 120.2(2) . . ?
C00K C00E H00E 119.8 . . ?
C015 C00E H00E 119.8 . . ?
C015 C00E C00K 120.3(2) . . ?
C00D C00F N006 120.1(2) . . ?
C00D C00F C01W 119.1(2) . . ?
C01W C00F N006 120.8(2) . . ?
C00L C00G H00G 119.8 . . ?
C00L C00G C00Z 120.4(2) . . ?
C00Z C00G H00G 119.8 . . ?
C00U C00H H00H 120.1 . . ?
C01M C00H H00H 120.1 . . ?
C01M C00H C00U 119.7(2) . . ?
O003 C00I C00J 119.8(2) . . ?
N00A C00I O003 115.9(2) . . ?
N00A C00I C00J 124.3(2) . . ?
C00X C00J C00I 119.6(2) . . ?
C016 C00J C00I 121.5(2) . . ?
C016 C00J C00X 118.9(2) . . ?
C00E C00K N008 120.2(2) . . ?
C01Z C00K N008 120.74(19) . . ?
C01Z C00K C00E 119.0(2) . . ?
C00G C00L H00L 119.7 . . ?
C00G C00L C00M 120.7(2) . . ?
C00M C00L H00L 119.7 . . ?
C00L C00M C00S 119.7(2) . . ?
C00Y C00M C00L 118.7(2) . . ?
C00Y C00M C00S 121.5(2) . . ?
C00R C00N H00N 120.1 . . ?
C01N C00N H00N 120.1 . . ?
C01N C00N C00R 119.8(2) . . ?
C00P C00O N008 119.9(2) . . ?
C01H C00O N008 121.0(2) . . ?
C01H C00O C00P 119.1(2) . . ?
C00O C00P H00P 120.0 . . ?
C01Q C00P C00O 120.0(2) . . ?
C01Q C00P H00P 120.0 . . ?
C00T C00Q H00Q 119.9 . . ?
C00X C00Q H00Q 119.9 . . ?
C00X C00Q C00T 120.1(2) . . ?
C00N C00R N009 121.3(2) . . ?
C01E C00R N009 119.3(2) . . ?
C01E C00R C00N 119.4(2) . . ?
O004 C00S C00M 120.30(19) . . ?
N00B C00S O004 115.5(2) . . ?
N00B C00S C00M 124.2(2) . . ?
C00Q C00T N008 120.6(2) . . ?
C00Q C00T C01D 119.1(2) . . ?
C01D C00T N008 120.3(2) . . ?
C00H C00U N00C 121.2(2) . . ?
C017 C00U N00C 119.7(2) . . ?
C017 C00U C00H 119.1(2) . . ?
C00D C00V H00V 119.6 . . ?
C023 C00V C00D 120.7(2) . . ?
C023 C00V H00V 119.6 . . ?
C01B C00W N009 120.2(2) . . ?
C021 C00W N009 121.5(2) . . ?
C021 C00W C01B 118.3(2) . . ?
C00J C00X H00X 119.6 . . ?
C00Q C00X C00J 120.8(2) . . ?
C00Q C00X H00X 119.6 . . ?
C00M C00Y H00Y 119.7 . . ?
C014 C00Y C00M 120.7(2) . . ?
C014 C00Y H00Y 119.7 . . ?
C00G C00Z N006 120.9(2) . . ?
C00G C00Z C014 119.0(2) . . ?
C014 C00Z N006 120.13(19) . . ?
C011 C010 N006 120.1(2) . . ?
C018 C010 N006 121.0(2) . . ?
C018 C010 C011 118.9(2) . . ?
C010 C011 H011 119.7 . . ?
C02B C011 C010 120.5(2) . . ?
C02B C011 H011 119.7 . . ?
C01L C012 N00C 120.8(2) . . ?
C01X C012 N00C 121.3(2) . . ?
C01X C012 C01L 117.8(2) . . ?
O001 C013 C01A 117.12(19) . . ?
N007 C013 O001 115.0(2) . . ?
N007 C013 C01A 127.9(2) . . ?
C00Y C014 C00Z 120.5(2) . . ?
C00Y C014 H014 119.8 . . ?
C00Z C014 H014 119.8 . . ?
C00E C015 H015 119.7 . . ?
C00E C015 C022 120.5(2) . . ?
C022 C015 H015 119.7 . . ?
C00J C016 H016 119.8 . . ?
C01D C016 C00J 120.4(2) . . ?
C01D C016 H016 119.8 . . ?
C00U C017 H017 119.7 . . ?
C020 C017 C00U 120.7(2) . . ?
C020 C017 H017 119.7 . . ?
C010 C018 H018 119.9 . . ?
C02J C018 C010 120.1(2) . . ?
C02J C018 H018 119.9 . . ?
O002 C019 C01F 117.04(19) . . ?
N005 C019 O002 114.9(2) . . ?
N005 C019 C01F 128.1(2) . . ?
C01J C01A C013 121.5(2) . . ?
C01J C01A C01O 118.2(2) . . ?
C01O C01A C013 120.2(2) . . ?
C00W C01B H01B 119.6 . . ?
C01O C01B C00W 120.8(2) . . ?
C01O C01B H01B 119.6 . . ?
C01E C01C H01C 119.8 . . ?
C01Y C01C H01C 119.8 . . ?
C01Y C01C C01E 120.3(2) . . ?
C00T C01D H01D 119.7 . . ?
C016 C01D C00T 120.5(2) . . ?
C016 C01D H01D 119.7 . . ?
C00R C01E H01E 119.9 . . ?
C01C C01E C00R 120.2(2) . . ?
C01C C01E H01E 119.9 . . ?
C01T C01F C019 120.1(2) . . ?
C01T C01F C01U 118.3(2) . . ?
C01U C01F C019 121.5(2) . . ?
C024 C01G N009 119.7(2) . . ?
C02F C01G N009 120.8(2) . . ?
C02F C01G C024 119.5(2) . . ?
C00O C01H H01H 119.9 . . ?
C00O C01H C02G 120.2(2) . . ?
C02G C01H H01H 119.9 . . ?
C027 C01I N007 109.0(2) . . ?
C027 C01I C02K 120.1(2) . . ?
C02K C01I N007 130.9(2) . . ?
C01A C01J H01J 119.4 . . ?
C021 C01J C01A 121.2(2) . . ?
C021 C01J H01J 119.4 . . ?
C026 C01K N005 109.2(2) . . ?
C026 C01K C02P 120.1(2) . . ?
C02P C01K N005 130.8(2) . . ?
C012 C01L H01L 119.4 . . ?
C01T C01L C012 121.2(2) . . ?
C01T C01L H01L 119.4 . . ?
C00H C01M H01M 119.6 . . ?
C00H C01M C025 120.8(2) . . ?
C025 C01M H01M 119.6 . . ?
C00N C01N H01N 119.7 . . ?
C01Y C01N C00N 120.7(2) . . ?
C01Y C01N H01N 119.7 . . ?
C01A C01O H01O 119.6 . . ?
C01B C01O C01A 120.9(2) . . ?
C01B C01O H01O 119.6 . . ?
C01R C01P N00C 121.1(2) . . ?
C01R C01P C02C 119.3(2) . . ?
C02C C01P N00C 119.6(2) . . ?
C00P C01Q H01Q 119.6 . . ?
C02E C01Q C00P 120.9(2) . . ?
C02E C01Q H01Q 119.6 . . ?
C01P C01R H01R 119.8 . . ?
C02N C01R C01P 120.4(2) . . ?
C02N C01R H01R 119.8 . . ?
C01Z C01S H01S 119.7 . . ?
C022 C01S H01S 119.7 . . ?
C022 C01S C01Z 120.6(2) . . ?
C01F C01T H01T 119.6 . . ?
C01L C01T C01F 120.9(2) . . ?
C01L C01T H01T 119.6 . . ?
C01F C01U H01U 119.4 . . ?
C01X C01U C01F 121.1(2) . . ?
C01X C01U H01U 119.4 . . ?
C02M C01V O004 107.7(2) . . ?
C02M C01V C02X 124.0(3) . . ?
C02X C01V O004 128.3(3) . . ?
C00F C01W H01W 120.0 . . ?
C028 C01W C00F 120.0(2) . . ?
C028 C01W H01W 120.0 . . ?
C012 C01X H01X 119.7 . . ?
C01U C01X C012 120.7(2) . . ?
C01U C01X H01X 119.7 . . ?
C01C C01Y C01N 119.7(2) . . ?
C01C C01Y H01Y 120.1 . . ?
C01N C01Y H01Y 120.1 . . ?
C00K C01Z H01Z 119.9 . . ?
C01S C01Z C00K 120.2(2) . . ?
C01S C01Z H01Z 119.9 . . ?
C017 C020 H020 119.9 . . ?
C025 C020 C017 120.2(2) . . ?
C025 C020 H020 119.9 . . ?
C00W C021 H021 119.7 . . ?
C01J C021 C00W 120.7(2) . . ?
C01J C021 H021 119.7 . . ?
C015 C022 H022 120.4 . . ?
C01S C022 C015 119.3(2) . . ?
C01S C022 H022 120.4 . . ?
C00V C023 H023 120.4 . . ?
C028 C023 C00V 119.2(2) . . ?
C028 C023 H023 120.4 . . ?
C01G C024 H024 120.1 . . ?
C02H C024 C01G 119.9(2) . . ?
C02H C024 H024 120.1 . . ?
C01M C025 H025 120.2 . . ?
C020 C025 C01M 119.5(2) . . ?
C020 C025 H025 120.2 . . ?
C01K C026 O002 107.6(2) . . ?
C01K C026 C02S 124.1(2) . . ?
C02S C026 O002 128.2(2) . . ?
O001 C027 C02W 128.1(2) . . ?
C01I C027 O001 107.9(2) . . ?
C01I C027 C02W 124.0(2) . . ?
C01W C028 H028 119.6 . . ?
C023 C028 C01W 120.7(2) . . ?
C023 C028 H028 119.6 . . ?
C02H C029 H029 120.1 . . ?
C02H C029 C02O 119.7(2) . . ?
C02O C029 H029 120.1 . . ?
C02Q C02A O003 107.6(2) . . ?
C02Q C02A C02Y 123.5(3) . . ?
C02Y C02A O003 128.9(3) . . ?
C011 C02B H02B 119.7 . . ?
C02I C02B C011 120.5(2) . . ?
C02I C02B H02B 119.7 . . ?
C01P C02C H02C 120.0 . . ?
C02L C02C C01P 119.9(2) . . ?
C02L C02C H02C 120.0 . . ?
C02L C02D H02D 120.3 . . ?
C02L C02D C02N 119.4(2) . . ?
C02N C02D H02D 120.3 . . ?
C01Q C02E H02E 120.3 . . ?
C01Q C02E C02G 119.4(2) . . ?
C02G C02E H02E 120.3 . . ?
C01G C02F H02F 119.8 . . ?
C02O C02F C01G 120.4(2) . . ?
C02O C02F H02F 119.8 . . ?
C01H C02G H02G 119.8 . . ?
C02E C02G C01H 120.4(2) . . ?
C02E C02G H02G 119.8 . . ?
C024 C02H H02H 119.8 . . ?
C029 C02H C024 120.4(2) . . ?
C029 C02H H02H 119.8 . . ?
C02B C02I H02I 120.4 . . ?
C02B C02I C02J 119.3(2) . . ?
C02J C02I H02I 120.4 . . ?
C018 C02J H02J 119.7 . . ?
C02I C02J C018 120.6(2) . . ?
C02I C02J H02J 119.7 . . ?
C01I C02K H02K 121.5 . . ?
C02U C02K C01I 117.1(3) . . ?
C02U C02K H02K 121.5 . . ?
C02C C02L H02L 119.7 . . ?
C02D C02L C02C 120.6(2) . . ?
C02D C02L H02L 119.7 . . ?
C01V C02M N00B 109.0(2) . . ?
C01V C02M C031 119.2(3) . . ?
C031 C02M N00B 131.8(3) . . ?
C01R C02N C02D 120.4(2) . . ?
C01R C02N H02N 119.8 . . ?
C02D C02N H02N 119.8 . . ?
C029 C02O H02O 120.0 . . ?
C02F C02O C029 120.0(2) . . ?
C02F C02O H02O 120.0 . . ?
C01K C02P H02P 121.5 . . ?
C02R C02P C01K 117.0(3) . . ?
C02R C02P H02P 121.5 . . ?
C02A C02Q N00A 109.0(2) . . ?
C02A C02Q C033 119.7(3) . . ?
C033 C02Q N00A 131.3(3) . . ?
C02P C02R H02R 119.1 . . ?
C02P C02R C02T 121.9(3) . . ?
C02T C02R H02R 119.1 . . ?
C026 C02S H02S 122.3 . . ?
C026 C02S C02T 115.4(3) . . ?
C02T C02S H02S 122.3 . . ?
C02R C02T H02T 119.2 . . ?
C02S C02T C02R 121.6(3) . . ?
C02S C02T H02T 119.2 . . ?
C02K C02U H02U 119.1 . . ?
C02K C02U C02V 121.9(3) . . ?
C02V C02U H02U 119.1 . . ?
C02U C02V H02V 119.3 . . ?
C02W C02V C02U 121.5(3) . . ?
C02W C02V H02V 119.3 . . ?
C027 C02W H02W 122.2 . . ?
C02V C02W C027 115.5(3) . . ?
C02V C02W H02W 122.2 . . ?
C01V C02X H02X 121.8 . . ?
C030 C02X C01V 116.5(4) . . ?
C030 C02X H02X 121.8 . . ?
C02A C02Y H02Y 121.5 . . ?
C02Z C02Y C02A 117.0(4) . . ?
C02Z C02Y H02Y 121.5 . . ?
C02Y C02Z H02Z 119.2 . . ?
C02Y C02Z C034 121.5(4) . . ?
C034 C02Z H02Z 119.2 . . ?
C02X C030 H030 119.2 . . ?
C02X C030 C032 121.7(4) . . ?
C032 C030 H030 119.2 . . ?
C02M C031 H031 121.8 . . ?
C02M C031 C032 116.4(4) . . ?
C032 C031 H031 121.8 . . ?
C030 C032 C031 122.3(3) . . ?
C030 C032 H032 118.8 . . ?
C031 C032 H032 118.8 . . ?
C02Q C033 H033 122.0 . . ?
C02Q C033 C034 116.0(4) . . ?
C034 C033 H033 122.0 . . ?
C02Z C034 C033 122.3(3) . . ?
C02Z C034 H034 118.9 . . ?
C033 C034 H034 118.9 . . ?
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
O001 C013 1.377(3) . ?
O001 C027 1.381(3) . ?
O002 C019 1.377(3) . ?
O002 C026 1.385(3) . ?
O003 C00I 1.350(3) . ?
O003 C02A 1.386(3) . ?
O004 C00S 1.350(3) . ?
O004 C01V 1.388(3) . ?
N005 C019 1.296(3) . ?
N005 C01K 1.398(3) . ?
N006 C00F 1.425(3) . ?
N006 C00Z 1.413(3) . ?
N006 C010 1.426(3) . ?
N007 C013 1.297(3) . ?
N007 C01I 1.399(3) . ?
N008 C00K 1.423(3) . ?
N008 C00O 1.425(3) . ?
N008 C00T 1.415(3) . ?
N009 C00R 1.426(3) . ?
N009 C00W 1.407(3) . ?
N009 C01G 1.431(3) . ?
N00A C00I 1.298(3) . ?
N00A C02Q 1.401(3) . ?
N00B C00S 1.305(3) . ?
N00B C02M 1.399(3) . ?
N00C C00U 1.422(3) . ?
N00C C012 1.408(3) . ?
N00C C01P 1.431(3) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.388(3) . ?
C00D C00V 1.383(3) . ?
C00E H00E 0.9500 . ?
C00E C00K 1.393(3) . ?
C00E C015 1.381(3) . ?
C00F C01W 1.394(3) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.378(3) . ?
C00G C00Z 1.397(3) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.393(3) . ?
C00H C01M 1.382(3) . ?
C00I C00J 1.458(3) . ?
C00J C00X 1.397(3) . ?
C00J C016 1.392(3) . ?
C00K C01Z 1.391(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.402(3) . ?
C00M C00S 1.447(3) . ?
C00M C00Y 1.394(3) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.392(3) . ?
C00N C01N 1.383(3) . ?
C00O C00P 1.393(3) . ?
C00O C01H 1.387(3) . ?
C00P H00P 0.9500 . ?
C00P C01Q 1.388(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.395(3) . ?
C00Q C00X 1.379(3) . ?
C00R C01E 1.390(3) . ?
C00T C01D 1.396(3) . ?
C00U C017 1.392(3) . ?
C00V H00V 0.9500 . ?
C00V C023 1.383(3) . ?
C00W C01B 1.402(3) . ?
C00W C021 1.397(3) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.378(3) . ?
C00Z C014 1.399(3) . ?
C010 C011 1.393(3) . ?
C010 C018 1.389(3) . ?
C011 H011 0.9500 . ?
C011 C02B 1.384(3) . ?
C012 C01L 1.401(3) . ?
C012 C01X 1.399(3) . ?
C013 C01A 1.453(3) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C022 1.387(3) . ?
C016 H016 0.9500 . ?
C016 C01D 1.382(3) . ?
C017 H017 0.9500 . ?
C017 C020 1.380(3) . ?
C018 H018 0.9500 . ?
C018 C02J 1.389(3) . ?
C019 C01F 1.454(3) . ?
C01A C01J 1.392(3) . ?
C01A C01O 1.400(3) . ?
C01B H01B 0.9500 . ?
C01B C01O 1.374(3) . ?
C01C H01C 0.9500 . ?
C01C C01E 1.384(3) . ?
C01C C01Y 1.378(4) . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01F C01T 1.392(3) . ?
C01F C01U 1.394(3) . ?
C01G C024 1.390(3) . ?
C01G C02F 1.387(3) . ?
C01H H01H 0.9500 . ?
C01H C02G 1.393(3) . ?
C01I C027 1.375(3) . ?
C01I C02K 1.395(3) . ?
C01J H01J 0.9500 . ?
C01J C021 1.378(3) . ?
C01K C026 1.374(3) . ?
C01K C02P 1.391(3) . ?
C01L H01L 0.9500 . ?
C01L C01T 1.370(3) . ?
C01M H01M 0.9500 . ?
C01M C025 1.384(4) . ?
C01N H01N 0.9500 . ?
C01N C01Y 1.380(3) . ?
C01O H01O 0.9500 . ?
C01P C01R 1.389(3) . ?
C01P C02C 1.392(3) . ?
C01Q H01Q 0.9500 . ?
C01Q C02E 1.377(3) . ?
C01R H01R 0.9500 . ?
C01R C02N 1.378(3) . ?
C01S H01S 0.9500 . ?
C01S C01Z 1.386(3) . ?
C01S C022 1.381(3) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C01X 1.376(3) . ?
C01V C02M 1.368(4) . ?
C01V C02X 1.381(4) . ?
C01W H01W 0.9500 . ?
C01W C028 1.386(3) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C020 H020 0.9500 . ?
C020 C025 1.379(4) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C023 C028 1.380(3) . ?
C024 H024 0.9500 . ?
C024 C02H 1.385(3) . ?
C025 H025 0.9500 . ?
C026 C02S 1.379(4) . ?
C027 C02W 1.385(4) . ?
C028 H028 0.9500 . ?
C029 H029 0.9500 . ?
C029 C02H 1.381(4) . ?
C029 C02O 1.386(4) . ?
C02A C02Q 1.370(4) . ?
C02A C02Y 1.376(4) . ?
C02B H02B 0.9500 . ?
C02B C02I 1.380(3) . ?
C02C H02C 0.9500 . ?
C02C C02L 1.383(3) . ?
C02D H02D 0.9500 . ?
C02D C02L 1.383(4) . ?
C02D C02N 1.385(4) . ?
C02E H02E 0.9500 . ?
C02E C02G 1.382(4) . ?
C02F H02F 0.9500 . ?
C02F C02O 1.383(3) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02J 1.386(4) . ?
C02J H02J 0.9500 . ?
C02K H02K 0.9500 . ?
C02K C02U 1.380(4) . ?
C02L H02L 0.9500 . ?
C02M C031 1.392(4) . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02R 1.381(4) . ?
C02Q C033 1.393(4) . ?
C02R H02R 0.9500 . ?
C02R C02T 1.389(4) . ?
C02S H02S 0.9500 . ?
C02S C02T 1.386(4) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C02V 1.398(4) . ?
C02V H02V 0.9500 . ?
C02V C02W 1.385(4) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C030 1.350(5) . ?
C02Y H02Y 0.9500 . ?
C02Y C02Z 1.346(5) . ?
C02Z H02Z 0.9500 . ?
C02Z C034 1.368(6) . ?
C030 H030 0.9500 . ?
C030 C032 1.361(6) . ?
C031 H031 0.9500 . ?
C031 C032 1.400(6) . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C034 1.401(6) . ?
C034 H034 0.9500 . ?
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
O001 C013 C01A C01J 12.8(3) . . . . ?
O001 C013 C01A C01O -169.8(2) . . . . ?
O001 C027 C02W C02V -179.1(3) . . . . ?
O002 C019 C01F C01T 169.8(2) . . . . ?
O002 C019 C01F C01U -12.8(3) . . . . ?
O002 C026 C02S C02T 179.2(3) . . . . ?
O003 C00I C00J C00X 161.4(2) . . . . ?
O003 C00I C00J C016 -18.7(3) . . . . ?
O003 C02A C02Q N00A 1.2(3) . . . . ?
O003 C02A C02Q C033 -179.2(3) . . . . ?
O003 C02A C02Y C02Z -179.8(3) . . . . ?
O004 C01V C02M N00B -1.1(3) . . . . ?
O004 C01V C02M C031 179.2(3) . . . . ?
O004 C01V C02X C030 180.0(3) . . . . ?
N005 C019 C01F C01T -11.7(4) . . . . ?
N005 C019 C01F C01U 165.6(2) . . . . ?
N005 C01K C026 O002 -0.1(3) . . . . ?
N005 C01K C026 C02S 180.0(3) . . . . ?
N005 C01K C02P C02R -179.3(2) . . . . ?
N006 C00F C01W C028 -178.3(2) . . . . ?
N006 C00Z C014 C00Y -176.3(2) . . . . ?
N006 C010 C011 C02B -177.9(2) . . . . ?
N006 C010 C018 C02J 178.2(2) . . . . ?
N007 C013 C01A C01J -166.0(2) . . . . ?
N007 C013 C01A C01O 11.4(4) . . . . ?
N007 C01I C027 O001 0.2(3) . . . . ?
N007 C01I C027 C02W 179.9(3) . . . . ?
N007 C01I C02K C02U 179.3(3) . . . . ?
N008 C00K C01Z C01S 178.1(2) . . . . ?
N008 C00O C00P C01Q 178.1(2) . . . . ?
N008 C00O C01H C02G -178.8(2) . . . . ?
N008 C00T C01D C016 176.40(19) . . . . ?
N009 C00R C01E C01C 178.8(2) . . . . ?
N009 C00W C01B C01O 179.2(2) . . . . ?
N009 C00W C021 C01J -179.9(2) . . . . ?
N009 C01G C024 C02H -179.2(2) . . . . ?
N009 C01G C02F C02O 178.6(2) . . . . ?
N00A C00I C00J C00X -18.4(3) . . . . ?
N00A C00I C00J C016 161.5(2) . . . . ?
N00A C02Q C033 C034 178.8(3) . . . . ?
N00B C02M C031 C032 -178.9(3) . . . . ?
N00C C00U C017 C020 -178.9(2) . . . . ?
N00C C012 C01L C01T -179.3(2) . . . . ?
N00C C012 C01X C01U -179.9(2) . . . . ?
N00C C01P C01R C02N -178.8(2) . . . . ?
N00C C01P C02C C02L 179.3(2) . . . . ?
C00D C00F C01W C028 1.4(3) . . . . ?
C00D C00V C023 C028 0.0(3) . . . . ?
C00E C00K C01Z C01S -2.0(4) . . . . ?
C00E C015 C022 C01S -0.1(4) . . . . ?
C00F N006 C00Z C00G 37.5(3) . . . . ?
C00F N006 C00Z C014 -143.8(2) . . . . ?
C00F N006 C010 C011 -139.3(2) . . . . ?
C00F N006 C010 C018 41.1(3) . . . . ?
C00F C00D C00V C023 0.0(3) . . . . ?
C00F C01W C028 C023 -1.5(4) . . . . ?
C00G C00L C00M C00S -178.4(2) . . . . ?
C00G C00L C00M C00Y 1.8(3) . . . . ?
C00G C00Z C014 C00Y 2.5(3) . . . . ?
C00H C00U C017 C020 -0.6(3) . . . . ?
C00H C01M C025 C020 0.9(3) . . . . ?
C00I O003 C02A C02Q -0.8(2) . . . . ?
C00I O003 C02A C02Y 179.0(3) . . . . ?
C00I N00A C02Q C02A -1.1(3) . . . . ?
C00I N00A C02Q C033 179.3(3) . . . . ?
C00I C00J C00X C00Q 178.55(19) . . . . ?
C00I C00J C016 C01D -179.30(19) . . . . ?
C00J C016 C01D C00T 1.6(3) . . . . ?
C00K N008 C00O C00P 139.5(2) . . . . ?
C00K N008 C00O C01H -41.1(3) . . . . ?
C00K N008 C00T C00Q -37.1(3) . . . . ?
C00K N008 C00T C01D 143.5(2) . . . . ?
C00K C00E C015 C022 0.0(3) . . . . ?
C00L C00G C00Z N006 177.29(19) . . . . ?
C00L C00G C00Z C014 -1.5(3) . . . . ?
C00L C00M C00S O004 -161.2(2) . . . . ?
C00L C00M C00S N00B 18.5(3) . . . . ?
C00L C00M C00Y C014 -0.8(3) . . . . ?
C00M C00Y C014 C00Z -1.4(3) . . . . ?
C00N C00R C01E C01C 0.1(3) . . . . ?
C00N C01N C01Y C01C -1.3(3) . . . . ?
C00O N008 C00K C00E 142.3(2) . . . . ?
C00O N008 C00K C01Z -37.9(3) . . . . ?
C00O N008 C00T C00Q 140.2(2) . . . . ?
C00O N008 C00T C01D -39.2(3) . . . . ?
C00O C00P C01Q C02E 0.8(3) . . . . ?
C00O C01H C02G C02E 0.6(4) . . . . ?
C00P C00O C01H C02G 0.6(3) . . . . ?
C00P C01Q C02E C02G 0.4(4) . . . . ?
C00Q C00T C01D C016 -3.0(3) . . . . ?
C00R N009 C00W C01B 157.8(2) . . . . ?
C00R N009 C00W C021 -22.7(3) . . . . ?
C00R N009 C01G C024 -52.6(3) . . . . ?
C00R N009 C01G C02F 127.0(2) . . . . ?
C00R C00N C01N C01Y 1.7(3) . . . . ?
C00S O004 C01V C02M 0.6(3) . . . . ?
C00S O004 C01V C02X -178.9(3) . . . . ?
C00S N00B C02M C01V 1.1(3) . . . . ?
C00S N00B C02M C031 -179.2(3) . . . . ?
C00S C00M C00Y C014 179.4(2) . . . . ?
C00T N008 C00K C00E -40.4(3) . . . . ?
C00T N008 C00K C01Z 139.4(2) . . . . ?
C00T N008 C00O C00P -37.9(3) . . . . ?
C00T N008 C00O C01H 141.5(2) . . . . ?
C00T C00Q C00X C00J 0.0(3) . . . . ?
C00U N00C C012 C01L -157.4(2) . . . . ?
C00U N00C C012 C01X 22.0(3) . . . . ?
C00U N00C C01P C01R -126.9(2) . . . . ?
C00U N00C C01P C02C 52.9(3) . . . . ?
C00U C00H C01M C025 -1.4(3) . . . . ?
C00U C017 C020 C025 0.2(4) . . . . ?
C00V C00D C00F N006 179.05(19) . . . . ?
C00V C00D C00F C01W -0.7(3) . . . . ?
C00V C023 C028 C01W 0.8(4) . . . . ?
C00W N009 C00R C00N -44.7(3) . . . . ?
C00W N009 C00R C01E 136.7(2) . . . . ?
C00W N009 C01G C024 130.3(2) . . . . ?
C00W N009 C01G C02F -50.1(3) . . . . ?
C00W C01B C01O C01A 0.5(4) . . . . ?
C00X C00J C016 C01D 0.7(3) . . . . ?
C00X C00Q C00T N008 -177.16(19) . . . . ?
C00X C00Q C00T C01D 2.3(3) . . . . ?
C00Y C00M C00S O004 18.6(3) . . . . ?
C00Y C00M C00S N00B -161.7(2) . . . . ?
C00Z N006 C00F C00D 40.6(3) . . . . ?
C00Z N006 C00F C01W -139.6(2) . . . . ?
C00Z N006 C010 C011 37.8(3) . . . . ?
C00Z N006 C010 C018 -141.8(2) . . . . ?
C00Z C00G C00L C00M -0.6(3) . . . . ?
C010 N006 C00F C00D -142.3(2) . . . . ?
C010 N006 C00F C01W 37.4(3) . . . . ?
C010 N006 C00Z C00G -139.6(2) . . . . ?
C010 N006 C00Z C014 39.1(3) . . . . ?
C010 C011 C02B C02I -0.9(3) . . . . ?
C010 C018 C02J C02I 0.3(4) . . . . ?
C011 C010 C018 C02J -1.4(3) . . . . ?
C011 C02B C02I C02J -0.2(4) . . . . ?
C012 N00C C00U C00H 45.1(3) . . . . ?
C012 N00C C00U C017 -136.7(2) . . . . ?
C012 N00C C01P C01R 49.8(3) . . . . ?
C012 N00C C01P C02C -130.4(2) . . . . ?
C012 C01L C01T C01F -1.2(4) . . . . ?
C013 O001 C027 C01I -0.6(3) . . . . ?
C013 O001 C027 C02W 179.7(3) . . . . ?
C013 N007 C01I C027 0.4(3) . . . . ?
C013 N007 C01I C02K -179.1(3) . . . . ?
C013 C01A C01J C021 176.9(2) . . . . ?
C013 C01A C01O C01B -177.6(2) . . . . ?
C015 C00E C00K N008 -179.0(2) . . . . ?
C015 C00E C00K C01Z 1.1(3) . . . . ?
C016 C00J C00X C00Q -1.4(3) . . . . ?
C017 C020 C025 C01M -0.3(3) . . . . ?
C018 C010 C011 C02B 1.7(3) . . . . ?
C019 O002 C026 C01K 0.5(3) . . . . ?
C019 O002 C026 C02S -179.6(3) . . . . ?
C019 N005 C01K C026 -0.3(3) . . . . ?
C019 N005 C01K C02P 179.1(3) . . . . ?
C019 C01F C01T C01L 177.8(2) . . . . ?
C019 C01F C01U C01X -177.0(2) . . . . ?
C01A C01J C021 C00W 0.8(4) . . . . ?
C01B C00W C021 C01J -0.3(4) . . . . ?
C01E C01C C01Y C01N 0.3(3) . . . . ?
C01F C01U C01X C012 -0.3(4) . . . . ?
C01G N009 C00R C00N 138.2(2) . . . . ?
C01G N009 C00R C01E -40.4(3) . . . . ?
C01G N009 C00W C01B -25.2(3) . . . . ?
C01G N009 C00W C021 154.4(2) . . . . ?
C01G C024 C02H C029 0.1(4) . . . . ?
C01G C02F C02O C029 1.1(4) . . . . ?
C01H C00O C00P C01Q -1.3(3) . . . . ?
C01I N007 C013 O001 -0.8(3) . . . . ?
C01I N007 C013 C01A 177.9(2) . . . . ?
C01I C027 C02W C02V 1.3(4) . . . . ?
C01I C02K C02U C02V 0.1(4) . . . . ?
C01J C01A C01O C01B -0.1(4) . . . . ?
C01K N005 C019 O002 0.6(3) . . . . ?
C01K N005 C019 C01F -177.9(2) . . . . ?
C01K C026 C02S C02T -1.0(4) . . . . ?
C01K C02P C02R C02T -0.1(4) . . . . ?
C01L C012 C01X C01U -0.4(3) . . . . ?
C01M C00H C00U N00C 179.5(2) . . . . ?
C01M C00H C00U C017 1.2(3) . . . . ?
C01N C00N C00R N009 -179.7(2) . . . . ?
C01N C00N C00R C01E -1.1(3) . . . . ?
C01O C01A C01J C021 -0.6(4) . . . . ?
C01P N00C C00U C00H -138.3(2) . . . . ?
C01P N00C C00U C017 40.0(3) . . . . ?
C01P N00C C012 C01L 26.0(3) . . . . ?
C01P N00C C012 C01X -154.5(2) . . . . ?
C01P C01R C02N C02D -0.8(4) . . . . ?
C01P C02C C02L C02D -0.3(4) . . . . ?
C01Q C02E C02G C01H -1.2(4) . . . . ?
C01R C01P C02C C02L -0.8(4) . . . . ?
C01T C01F C01U C01X 0.4(4) . . . . ?
C01U C01F C01T C01L 0.4(4) . . . . ?
C01V O004 C00S N00B 0.1(3) . . . . ?
C01V O004 C00S C00M 179.8(2) . . . . ?
C01V C02M C031 C032 0.8(5) . . . . ?
C01V C02X C030 C032 0.6(5) . . . . ?
C01X C012 C01L C01T 1.2(4) . . . . ?
C01Y C01C C01E C00R 0.3(3) . . . . ?
C01Z C01S C022 C015 -0.8(4) . . . . ?
C021 C00W C01B C01O -0.4(4) . . . . ?
C022 C01S C01Z C00K 1.9(4) . . . . ?
C024 C01G C02F C02O -1.8(4) . . . . ?
C026 O002 C019 N005 -0.7(3) . . . . ?
C026 O002 C019 C01F 177.9(2) . . . . ?
C026 C01K C02P C02R 0.0(4) . . . . ?
C026 C02S C02T C02R 0.9(4) . . . . ?
C027 O001 C013 N007 0.9(3) . . . . ?
C027 O001 C013 C01A -178.0(2) . . . . ?
C027 C01I C02K C02U -0.2(4) . . . . ?
C02A O003 C00I N00A 0.1(3) . . . . ?
C02A O003 C00I C00J -179.75(19) . . . . ?
C02A C02Q C033 C034 -0.8(5) . . . . ?
C02A C02Y C02Z C034 -1.1(5) . . . . ?
C02B C02I C02J C018 0.5(4) . . . . ?
C02C C01P C01R C02N 1.4(4) . . . . ?
C02F C01G C024 C02H 1.2(4) . . . . ?
C02H C029 C02O C02F 0.2(4) . . . . ?
C02K C01I C027 O001 179.7(2) . . . . ?
C02K C01I C027 C02W -0.6(4) . . . . ?
C02K C02U C02V C02W 0.7(5) . . . . ?
C02L C02D C02N C01R -0.3(4) . . . . ?
C02M N00B C00S O004 -0.7(3) . . . . ?
C02M N00B C00S C00M 179.6(2) . . . . ?
C02M C01V C02X C030 0.5(5) . . . . ?
C02M C031 C032 C030 0.3(6) . . . . ?
C02N C02D C02L C02C 0.9(4) . . . . ?
C02O C029 C02H C024 -0.8(4) . . . . ?
C02P C01K C026 O002 -179.6(2) . . . . ?
C02P C01K C026 C02S 0.5(4) . . . . ?
C02P C02R C02T C02S -0.4(5) . . . . ?
C02Q N00A C00I O003 0.7(3) . . . . ?
C02Q N00A C00I C00J -179.5(2) . . . . ?
C02Q C02A C02Y C02Z -0.1(4) . . . . ?
C02Q C033 C034 C02Z -0.4(5) . . . . ?
C02U C02V C02W C027 -1.4(5) . . . . ?
C02X C01V C02M N00B 178.5(3) . . . . ?
C02X C01V C02M C031 -1.2(4) . . . . ?
C02X C030 C032 C031 -1.0(6) . . . . ?
C02Y C02A C02Q N00A -178.6(2) . . . . ?
C02Y C02A C02Q C033 1.0(4) . . . . ?
C02Y C02Z C034 C033 1.4(6) . . . . ?
