#------------------------------------------------------------------------------
#$Date: 2025-05-14 13:17:04 +0300 (Wed, 14 May 2025) $
#$Revision: 299663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569283.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_1569283
loop_
_publ_author_name
'Zhang, Xiao-Wen'
'Chen, Xu-Lin'
'Lu, Can-Zhong'
_publ_section_title
;
 High-Contrast Visualization Chemiluminescence Based on AIE-Active and
 Base-Sensitive Emitters.
;
_journal_issue                   9
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              3976
_journal_paper_doi               10.3390/molecules28093976
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C22 H19 N O3'
_chemical_formula_sum            'C22 H19 N O3'
_chemical_formula_weight         345.40
_chemical_name_systematic        1
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.0126(3)
_cell_length_b                   30.5182(12)
_cell_length_c                   12.6586(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    200.0
_cell_volume                     3388.3(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1002
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69018
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.076
_diffrn_reflns_theta_min         2.125
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.9367.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       needle
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 3630 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         21543
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0868
_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)+(0.0962P)²+1.8721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                11185
_reflns_number_total             21543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            DMAC-HBA.cif
_cod_data_source_block           mo_zxx0126_2_0m_a
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C87 H68 N5 O12'
_cod_original_formula_weight         1375.46
_cod_original_formula_moiety         '4(C22 H19 N O3)'
_cod_original_formula_units_Z            2
_cod_database_code               1569283
_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_max   0.982
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00W(H00W), C011(H011), C012(H012), C017(H017), C018(H018),
 C01A(H01E), C01D(H01D), C01E(H01I), C01F(H01F), C01G(H01G), C01H(H01H),
 C01K(H01K), C01L(H01L), C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R),
 C01S(H01S), C01U(H01U), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C025(H025), C029(H029), C02A(H02H), C02B(H02N),
 C02C(H02C), C02D(H02I), C02E(H02O), C02G(H02P), C02H(H02Q), C02I(H02R),
 C02J(H02J), C02K(H02S), C02L(H1), C02N(H2), C02P(H02W), C02Q(H02X), C02R(H02Y),
  C02S(H02Z)
2.b Idealised Me refined as rotating group:
 C01N(H01A,H01B,H01C), C028(H02E,H02F,H02G), C02M(H02A,H02B,H02D), C02O(H02T,
 H02U,H02V), C02T(H3,H,HA), C02U(H02K,H02L,H02M), C02V(H02,HB,HC), C02W(H4,HD,
 HE)
2.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004), O005(H005), O007(H007), O008(H008), O00A(H00A),
 O00B(H00B), O00C(H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 1.1037(5) 0.49826(15) 0.3890(3) 0.0389(10) Uani 1 1 d . . . . .
O002 O 1.1085(5) 0.50234(14) 0.1298(3) 0.0355(10) Uani 1 1 d . . . . .
O003 O 1.0628(5) 0.49953(14) 0.5897(3) 0.0394(10) Uani 1 1 d . . . . .
H003 H 1.122946 0.495920 0.548602 0.059 Uiso 1 1 calc R U . . .
O004 O 1.2355(5) 0.45397(16) 0.2498(3) 0.0424(11) Uani 1 1 d . . . . .
H004 H 1.197969 0.469339 0.292152 0.064 Uiso 1 1 calc R U . . .
O005 O 0.9099(5) 0.41177(15) 0.4576(3) 0.0433(11) Uani 1 1 d . . . . .
H005 H 0.835053 0.428775 0.450987 0.065 Uiso 1 1 calc R U . . .
O006 O 0.7118(5) 0.46848(14) 0.3471(4) 0.0416(11) Uani 1 1 d . . . . .
O007 O 0.9698(5) 0.54531(15) 0.2683(3) 0.0379(10) Uani 1 1 d . . . . .
H007 H 1.023009 0.534007 0.228991 0.057 Uiso 1 1 calc R U . . .
O008 O 0.2958(5) 0.59713(15) 0.0687(3) 0.0420(11) Uani 1 1 d . . . . .
H008 H 0.361358 0.577135 0.075556 0.063 Uiso 1 1 calc R U . . .
O009 O 0.4876(5) 0.53817(15) 0.1764(3) 0.0399(10) Uani 1 1 d . . . . .
O00A O 1.1550(6) 0.50267(15) -0.0695(4) 0.0437(11) Uani 1 1 d . . . . .
H00A H 1.121175 0.512416 -0.017584 0.066 Uiso 1 1 calc R U . . .
O00B O 0.5111(5) 0.53250(15) 0.3558(4) 0.0427(11) Uani 1 1 d . . . . .
H00B H 0.577367 0.513932 0.349594 0.064 Uiso 1 1 calc R U . . .
O00C O 0.6812(5) 0.47197(15) 0.1673(4) 0.0417(10) Uani 1 1 d . . . . .
H00C H 0.629659 0.494054 0.176036 0.063 Uiso 1 1 calc R U . . .
N00D N 1.4857(5) 0.39395(15) -0.1602(4) 0.0276(10) Uiso 1 1 d . . . . .
N00E N 0.7308(5) 0.60694(15) 0.6807(4) 0.0275(10) Uiso 1 1 d . . . . .
N00F N 0.0540(6) 0.69346(17) 0.2766(4) 0.0344(11) Uiso 1 1 d . . . . .
N00G N 1.1264(6) 0.30750(17) 0.2520(4) 0.0364(11) Uiso 1 1 d . . . . .
C00H C 0.9711(6) 0.53405(18) 0.5547(4) 0.0277(11) Uani 1 1 d . . . . .
C00I C 1.6062(6) 0.36265(19) -0.1303(4) 0.0286(12) Uiso 1 1 d . . . . .
C00J C 1.1970(7) 0.4707(2) 0.1506(4) 0.0309(12) Uani 1 1 d . . . . .
C00K C 0.6066(6) 0.57710(19) 0.8151(4) 0.0292(12) Uiso 1 1 d . . . . .
C00L C 0.9458(6) 0.55085(19) 0.4488(4) 0.0279(12) Uani 1 1 d . . . . .
C00M C 1.2669(6) 0.45011(19) 0.0707(4) 0.0281(12) Uani 1 1 d . . . . .
C00N C 1.2440(6) 0.46710(19) -0.0360(5) 0.0294(12) Uani 1 1 d . . . . .
C00O C 1.4122(6) 0.41253(18) -0.0843(4) 0.0270(11) Uiso 1 1 d . . . . .
C00P C 1.4763(6) 0.41234(19) -0.2650(4) 0.0274(11) Uiso 1 1 d . . . . .
C00Q C 0.2750(7) 0.6085(2) 0.1683(5) 0.0323(12) Uiso 1 1 d . . . . .
C00R C 0.9009(6) 0.55277(19) 0.6317(4) 0.0286(12) Uani 1 1 d . . . . .
H00R H 0.919623 0.540929 0.702997 0.034 Uiso 1 1 calc R U . . .
C00S C 0.4675(6) 0.62640(19) 0.6737(4) 0.0282(12) Uiso 1 1 d . . . . .
C00T C 0.7406(7) 0.4542(2) 0.2620(5) 0.0328(13) Uani 1 1 d . . . . .
C00U C -0.1039(6) 0.69058(19) 0.2418(5) 0.0304(12) Uiso 1 1 d . . . . .
C00V C 0.8033(6) 0.58890(19) 0.6045(4) 0.0296(12) Uani 1 1 d . . . . .
C00W C 0.7559(7) 0.5597(2) 0.9955(5) 0.0372(14) Uiso 1 1 d . . . . .
H00W H 0.760295 0.549428 1.067065 0.045 Uiso 1 1 calc R U . . .
C00X C 0.7424(6) 0.58867(19) 0.7871(4) 0.0270(11) Uiso 1 1 d . . . . .
C00Y C 1.7610(6) 0.41746(19) -0.2066(4) 0.0300(12) Uiso 1 1 d . . . . .
C00Z C 0.4541(7) 0.55077(19) 0.2602(5) 0.0329(13) Uani 1 1 d . . . . .
C010 C 1.2797(6) 0.31366(19) 0.2649(4) 0.0299(12) Uiso 1 1 d . . . . .
C011 C 0.8871(7) 0.5718(2) 0.9656(5) 0.0349(13) Uiso 1 1 d . . . . .
H011 H 0.982244 0.570246 1.016837 0.042 Uiso 1 1 calc R U . . .
C012 C 1.3156(6) 0.44892(19) -0.1114(5) 0.0297(12) Uiso 1 1 d . . . . .
H012 H 1.299141 0.461179 -0.182135 0.036 Uiso 1 1 calc R U . . .
C013 C 1.1290(6) 0.23975(19) 0.1501(4) 0.0301(12) Uiso 1 1 d . . . . .
C014 C 1.0307(7) 0.34473(19) 0.2574(5) 0.0319(13) Uani 1 1 d . . . . .
C015 C 0.1255(6) 0.73289(19) 0.3188(4) 0.0299(12) Uiso 1 1 d . . . . .
C016 C 1.0555(6) 0.26806(19) 0.2071(4) 0.0301(12) Uiso 1 1 d . . . . .
C017 C 0.1777(7) 0.6437(2) 0.1729(5) 0.0336(13) Uiso 1 1 d . . . . .
H017 H 0.131361 0.659078 0.108404 0.040 Uiso 1 1 calc R U . . .
C018 C -0.3297(7) 0.6518(2) 0.1455(5) 0.0377(13) Uiso 1 1 d . . . . .
H018 H -0.374359 0.627012 0.104922 0.045 Uiso 1 1 calc R U . . .
C019 C 1.0134(7) 0.52976(19) 0.3680(4) 0.0290(12) Uani 1 1 d . . . . .
C01A C 0.3542(8) 0.7769(2) 0.3692(5) 0.0391(14) Uiso 1 1 d . . . . .
H01E H 0.460639 0.780510 0.375611 0.047 Uiso 1 1 calc R U . . .
C01B C 0.3470(7) 0.5868(2) 0.2629(5) 0.0315(12) Uiso 1 1 d . . . . .
C01C C 0.8417(6) 0.41738(19) 0.2603(4) 0.0276(11) Uani 1 1 d . . . . .
C01D C 1.3378(7) 0.4149(2) -0.3401(5) 0.0345(13) Uiso 1 1 d . . . . .
H01D H 1.246308 0.406824 -0.319909 0.041 Uiso 1 1 calc R U . . .
C01E C -0.1744(7) 0.6546(2) 0.1808(5) 0.0320(12) Uiso 1 1 d . . . . .
H01I H -0.112750 0.631675 0.163637 0.038 Uiso 1 1 calc R U . . .
C01F C 1.3640(6) 0.4138(2) 0.0961(5) 0.0317(12) Uiso 1 1 d . . . . .
H01F H 1.380297 0.401391 0.166701 0.038 Uiso 1 1 calc R U . . .
C01G C 0.7769(7) 0.6054(2) 0.4973(5) 0.0362(14) Uani 1 1 d . . . . .
H01G H 0.710288 0.629597 0.476118 0.043 Uiso 1 1 calc R U . . .
C01H C 1.5795(7) 0.3216(2) -0.0900(5) 0.0346(13) Uiso 1 1 d . . . . .
H01H H 1.482430 0.315058 -0.076529 0.042 Uiso 1 1 calc R U . . .
C01I C 1.6132(6) 0.42314(19) -0.2926(4) 0.0278(11) Uiso 1 1 d . . . . .
C01J C 0.0397(6) 0.76625(19) 0.3513(5) 0.0308(12) Uiso 1 1 d . . . . .
C01K C 0.8816(6) 0.58638(19) 0.8614(4) 0.0297(12) Uiso 1 1 d . . . . .
H01K H 0.972496 0.594755 0.840875 0.036 Uiso 1 1 calc R U . . .
C01L C 0.3176(7) 0.6003(2) 0.3628(5) 0.0358(13) Uiso 1 1 d . . . . .
H01L H 0.366462 0.585990 0.428159 0.043 Uiso 1 1 calc R U . . .
C01M C 0.3510(7) 0.6576(2) 0.6489(5) 0.0357(13) Uiso 1 1 d . . . . .
H01M H 0.254083 0.651027 0.662577 0.043 Uiso 1 1 calc R U . . .
C01N C 0.4429(7) 0.5447(2) 0.6458(5) 0.0383(14) Uiso 1 1 d . . . . .
H01A H 0.451717 0.516516 0.683801 0.058 Uiso 1 1 calc R U . . .
H01B H 0.524237 0.547271 0.606463 0.058 Uiso 1 1 calc R U . . .
H01C H 0.343549 0.546491 0.594356 0.058 Uiso 1 1 calc R U . . .
C01O C 1.7456(7) 0.37273(19) -0.1538(5) 0.0308(12) Uiso 1 1 d . . . . .
C01P C 1.4356(7) 0.3956(2) 0.0228(5) 0.0329(13) Uiso 1 1 d . . . . .
H01P H 1.501987 0.371322 0.043662 0.039 Uiso 1 1 calc R U . . .
C01Q C 1.3333(7) 0.4292(2) -0.4449(5) 0.0376(14) Uiso 1 1 d . . . . .
H01Q H 1.238755 0.430770 -0.496759 0.045 Uiso 1 1 calc R U . . .
C01R C 0.3731(7) 0.6973(2) 0.6058(5) 0.0395(14) Uiso 1 1 d . . . . .
H01R H 0.290636 0.717333 0.587075 0.047 Uiso 1 1 calc R U . . .
C01S C 0.2177(7) 0.6345(2) 0.3653(5) 0.0374(14) Uiso 1 1 d . . . . .
H01S H 0.195714 0.643129 0.432113 0.045 Uiso 1 1 calc R U . . .
C01T C -0.1973(6) 0.72417(19) 0.2684(4) 0.0308(12) Uiso 1 1 d . . . . .
C01U C 0.6172(7) 0.5623(2) 0.9210(5) 0.0342(13) Uiso 1 1 d . . . . .
H01U H 0.526945 0.553936 0.942425 0.041 Uiso 1 1 calc R U . . .
C01V C 0.9210(6) 0.39772(19) 0.3584(4) 0.0294(12) Uani 1 1 d . . . . .
C01W C 0.4573(7) 0.5824(2) 0.7293(5) 0.0315(12) Uiso 1 1 d . . . . .
C01X C 0.2834(7) 0.7381(2) 0.3284(5) 0.0360(13) Uiso 1 1 d . . . . .
H01X H 0.341245 0.715123 0.307024 0.043 Uiso 1 1 calc R U . . .
C01Y C 1.6935(7) 0.2906(2) -0.0696(5) 0.0383(14) Uiso 1 1 d . . . . .
H01Y H 1.675685 0.262725 -0.041255 0.046 Uiso 1 1 calc R U . . .
C01Z C -0.3541(8) 0.7211(2) 0.2294(5) 0.0419(15) Uiso 1 1 d . . . . .
H01Z H -0.416926 0.744152 0.244312 0.050 Uiso 1 1 calc R U . . .
C020 C 0.8481(7) 0.5862(2) 0.4239(5) 0.0349(13) Uani 1 1 d . . . . .
H020 H 0.829229 0.597901 0.352438 0.042 Uiso 1 1 calc R U . . .
C021 C 0.9122(8) 0.1902(2) 0.1254(5) 0.0426(15) Uiso 1 1 d . . . . .
H021 H 0.864660 0.163573 0.097121 0.051 Uiso 1 1 calc R U . . .
C022 C 1.8320(7) 0.2999(2) -0.0904(5) 0.0392(14) Uiso 1 1 d . . . . .
H022 H 1.911227 0.278697 -0.075351 0.047 Uiso 1 1 calc R U . . .
C023 C 1.2759(7) 0.2544(2) 0.1196(5) 0.0342(12) Uiso 1 1 d . . . . .
C024 C 0.6096(7) 0.63779(19) 0.6513(5) 0.0307(12) Uiso 1 1 d . . . . .
C025 C 0.6333(7) 0.6788(2) 0.6122(5) 0.0348(13) Uiso 1 1 d . . . . .
H025 H 0.730898 0.686478 0.601362 0.042 Uiso 1 1 calc R U . . .
C026 C -0.1280(7) 0.7609(2) 0.3471(5) 0.0336(12) Uiso 1 1 d . . . . .
C027 C 0.1491(7) 0.6561(2) 0.2695(5) 0.0340(13) Uiso 1 1 d . . . . .
C028 C 1.9015(7) 0.4195(2) -0.2541(5) 0.0414(15) Uiso 1 1 d . . . . .
H02E H 1.901458 0.394388 -0.302371 0.062 Uiso 1 1 calc R U . . .
H02F H 1.993508 0.418627 -0.195091 0.062 Uiso 1 1 calc R U . . .
H02G H 1.900024 0.446736 -0.295232 0.062 Uiso 1 1 calc R U . . .
C029 C 0.1176(7) 0.8049(2) 0.3923(5) 0.0397(14) Uiso 1 1 d . . . . .
H029 H 0.062008 0.828073 0.415145 0.048 Uiso 1 1 calc R U . . .
C02A C 1.6055(7) 0.4377(2) -0.3989(5) 0.0364(13) Uiso 1 1 d . . . . .
H02H H 1.696829 0.445403 -0.419868 0.044 Uiso 1 1 calc R U . . .
C02B C 0.8606(8) 0.3998(2) 0.1632(5) 0.0383(14) Uani 1 1 d . . . . .
H02N H 0.808475 0.412672 0.096734 0.046 Uiso 1 1 calc R U . . .
C02C C 0.5152(7) 0.7088(2) 0.5888(5) 0.0413(15) Uiso 1 1 d . . . . .
H02C H 0.530947 0.736950 0.561375 0.050 Uiso 1 1 calc R U . . .
C02D C 1.4675(7) 0.4411(2) -0.4737(5) 0.0381(14) Uiso 1 1 d . . . . .
H02I H 1.464355 0.451592 -0.544810 0.046 Uiso 1 1 calc R U . . .
C02E C 1.0549(7) 0.2016(2) 0.1095(5) 0.0401(14) Uiso 1 1 d . . . . .
H02O H 1.103334 0.182391 0.068906 0.048 Uiso 1 1 calc R U . . .
C02F C 1.3608(6) 0.2867(2) 0.2045(5) 0.0319(12) Uiso 1 1 d . . . . .
C02G C 0.9124(7) 0.2562(2) 0.2250(5) 0.0377(13) Uiso 1 1 d . . . . .
H02P H 0.863940 0.274881 0.266938 0.045 Uiso 1 1 calc R U . . .
C02H C 1.3606(7) 0.3453(2) 0.3347(5) 0.0404(14) Uiso 1 1 d . . . . .
H02Q H 1.307634 0.362924 0.375743 0.049 Uiso 1 1 calc R U . . .
C02I C 1.0146(7) 0.3616(2) 0.3557(5) 0.0327(13) Uani 1 1 d . . . . .
H02R H 1.067617 0.348474 0.421622 0.039 Uiso 1 1 calc R U . . .
C02J C 1.8575(7) 0.3403(2) -0.1333(5) 0.0354(13) Uiso 1 1 d . . . . .
H02J H 1.953735 0.345950 -0.149116 0.042 Uiso 1 1 calc R U . . .
C02K C 0.8420(8) 0.2183(2) 0.1830(5) 0.0390(14) Uiso 1 1 d . . . . .
H02S H 0.743752 0.211310 0.193759 0.047 Uiso 1 1 calc R U . . .
C02L C -0.4222(8) 0.6854(2) 0.1693(5) 0.0430(15) Uiso 1 1 d . . . . .
H1 H -0.529881 0.683779 0.144854 0.052 Uiso 1 1 calc R U . . .
C02M C 0.3182(7) 0.5807(2) 0.7804(5) 0.0411(15) Uiso 1 1 d . . . . .
H02A H 0.306048 0.550897 0.805857 0.062 Uiso 1 1 calc R U . . .
H02B H 0.226533 0.589114 0.726058 0.062 Uiso 1 1 calc R U . . .
H02D H 0.333532 0.601064 0.841859 0.062 Uiso 1 1 calc R U . . .
C02N C 0.2708(8) 0.8101(2) 0.4003(5) 0.0420(15) Uiso 1 1 d . . . . .
H2 H 0.319355 0.836790 0.427384 0.050 Uiso 1 1 calc R U . . .
C02O C 1.3758(8) 0.2149(2) 0.1062(6) 0.0484(16) Uiso 1 1 d . . . . .
H02T H 1.417228 0.201567 0.177274 0.073 Uiso 1 1 calc R U . . .
H02U H 1.459741 0.224652 0.074615 0.073 Uiso 1 1 calc R U . . .
H02V H 1.313960 0.193263 0.058066 0.073 Uiso 1 1 calc R U . . .
C02P C 1.5157(8) 0.3517(2) 0.3462(6) 0.0433(15) Uiso 1 1 d . . . . .
H02W H 1.567883 0.373566 0.394165 0.052 Uiso 1 1 calc R U . . .
C02Q C 0.9526(8) 0.3642(2) 0.1608(5) 0.0437(16) Uani 1 1 d . . . . .
H02X H 0.963228 0.352793 0.093081 0.052 Uiso 1 1 calc R U . . .
C02R C 1.5176(8) 0.2942(2) 0.2182(5) 0.0432(15) Uiso 1 1 d . . . . .
H02Y H 1.572754 0.276592 0.178572 0.052 Uiso 1 1 calc R U . . .
C02S C 1.5947(9) 0.3257(3) 0.2864(6) 0.0527(17) Uiso 1 1 d . . . . .
H02Z H 1.700906 0.329873 0.293000 0.063 Uiso 1 1 calc R U . . .
C02T C -0.2142(8) 0.8044(2) 0.3150(6) 0.0493(17) Uiso 1 1 d . . . . .
H3 H -0.199944 0.813957 0.244146 0.074 Uiso 1 1 calc R U . . .
H H -0.174465 0.826766 0.369636 0.074 Uiso 1 1 calc R U . . .
HA H -0.323135 0.799923 0.310866 0.074 Uiso 1 1 calc R U . . .
C02U C 1.7737(7) 0.4543(2) -0.1212(5) 0.0387(14) Uiso 1 1 d . . . . .
H02K H 1.781224 0.482721 -0.155678 0.058 Uiso 1 1 calc R U . . .
H02L H 1.864830 0.449587 -0.062947 0.058 Uiso 1 1 calc R U . . .
H02M H 1.683032 0.453993 -0.090791 0.058 Uiso 1 1 calc R U . . .
C02V C 1.2320(9) 0.2787(3) 0.0107(6) 0.0521(17) Uiso 1 1 d . . . . .
H02 H 1.172634 0.259209 -0.044675 0.078 Uiso 1 1 calc R U . . .
HB H 1.324677 0.287982 -0.011209 0.078 Uiso 1 1 calc R U . . .
HC H 1.170797 0.304547 0.018533 0.078 Uiso 1 1 calc R U . . .
C02W C -0.1441(8) 0.7471(2) 0.4613(6) 0.0467(16) Uiso 1 1 d . . . . .
H4 H -0.252451 0.745370 0.462176 0.070 Uiso 1 1 calc R U . . .
HD H -0.093776 0.768786 0.514807 0.070 Uiso 1 1 calc R U . . .
HE H -0.096451 0.718386 0.479512 0.070 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
C00H O003 H003 109.5 . . ?
C00J O004 H004 109.5 . . ?
C01V O005 H005 109.5 . . ?
C019 O007 H007 109.5 . . ?
C00Q O008 H008 109.5 . . ?
C00N O00A H00A 109.5 . . ?
C00Z O00B H00B 109.5 . . ?
C00T O00C H00C 109.5 . . ?
C00O N00D C00I 122.5(4) . . ?
C00O N00D C00P 122.8(5) . . ?
C00P N00D C00I 112.8(4) . . ?
C00V N00E C00X 123.3(5) . . ?
C00V N00E C024 122.2(5) . . ?
C024 N00E C00X 112.7(4) . . ?
C00U N00F C015 121.2(5) . . ?
C00U N00F C027 120.6(5) . . ?
C015 N00F C027 118.2(5) . . ?
C010 N00G C014 119.1(5) . . ?
C010 N00G C016 120.9(5) . . ?
C016 N00G C014 118.0(5) . . ?
O003 C00H C00L 123.4(5) . . ?
O003 C00H C00R 115.5(5) . . ?
C00R C00H C00L 121.1(5) . . ?
C01H C00I N00D 120.8(5) . . ?
C01O C00I N00D 117.7(5) . . ?
C01O C00I C01H 121.2(5) . . ?
O002 C00J O004 121.1(5) . . ?
O002 C00J C00M 123.3(5) . . ?
O004 C00J C00M 115.6(5) . . ?
C00X C00K C01U 117.1(5) . . ?
C00X C00K C01W 118.2(5) . . ?
C01U C00K C01W 124.7(5) . . ?
C00H C00L C019 120.5(5) . . ?
C020 C00L C00H 117.3(5) . . ?
C020 C00L C019 122.2(5) . . ?
C00N C00M C00J 121.0(5) . . ?
C01F C00M C00J 122.0(5) . . ?
C01F C00M C00N 117.0(5) . . ?
O00A C00N C00M 122.4(5) . . ?
O00A C00N C012 116.1(5) . . ?
C012 C00N C00M 121.4(5) . . ?
N00D C00O C01P 121.0(5) . . ?
C012 C00O N00D 121.0(5) . . ?
C012 C00O C01P 118.0(5) . . ?
C01D C00P N00D 120.8(5) . . ?
C01D C00P C01I 121.6(5) . . ?
C01I C00P N00D 117.3(5) . . ?
O008 C00Q C017 117.1(5) . . ?
O008 C00Q C01B 122.6(5) . . ?
C01B C00Q C017 120.3(5) . . ?
C00H C00R H00R 119.8 . . ?
C00H C00R C00V 120.5(5) . . ?
C00V C00R H00R 119.8 . . ?
C01M C00S C01W 125.5(5) . . ?
C01M C00S C024 117.0(5) . . ?
C024 C00S C01W 117.4(5) . . ?
O006 C00T O00C 121.6(6) . . ?
O006 C00T C01C 122.8(5) . . ?
O00C C00T C01C 115.6(5) . . ?
N00F C00U C01E 121.5(5) . . ?
N00F C00U C01T 120.0(5) . . ?
C01E C00U C01T 118.5(5) . . ?
N00E C00V C00R 120.4(5) . . ?
N00E C00V C01G 121.3(5) . . ?
C00R C00V C01G 118.2(5) . . ?
C011 C00W H00W 120.1 . . ?
C011 C00W C01U 119.7(6) . . ?
C01U C00W H00W 120.1 . . ?
C00K C00X N00E 117.2(5) . . ?
C01K C00X N00E 121.0(5) . . ?
C01K C00X C00K 121.6(5) . . ?
C01I C00Y C01O 105.0(5) . . ?
C01I C00Y C02U 109.2(5) . . ?
C01O C00Y C02U 109.9(5) . . ?
C028 C00Y C01I 112.6(5) . . ?
C028 C00Y C01O 111.9(5) . . ?
C028 C00Y C02U 108.2(5) . . ?
O009 C00Z O00B 122.4(5) . . ?
O009 C00Z C01B 123.2(5) . . ?
O00B C00Z C01B 114.4(5) . . ?
N00G C010 C02F 118.9(5) . . ?
N00G C010 C02H 122.5(5) . . ?
C02H C010 C02F 118.6(5) . . ?
C00W C011 H011 119.8 . . ?
C00W C011 C01K 120.4(6) . . ?
C01K C011 H011 119.8 . . ?
C00N C012 C00O 120.6(5) . . ?
C00N C012 H012 119.7 . . ?
C00O C012 H012 119.7 . . ?
C016 C013 C023 119.6(5) . . ?
C02E C013 C016 118.1(5) . . ?
C02E C013 C023 121.7(5) . . ?
C02I C014 N00G 121.7(5) . . ?
C02I C014 C02Q 119.5(5) . . ?
C02Q C014 N00G 118.8(5) . . ?
C01J C015 N00F 119.9(5) . . ?
C01J C015 C01X 120.6(5) . . ?
C01X C015 N00F 119.6(5) . . ?
C013 C016 N00G 120.8(5) . . ?
C013 C016 C02G 119.3(5) . . ?
C02G C016 N00G 119.9(5) . . ?
C00Q C017 H017 120.0 . . ?
C027 C017 C00Q 120.1(6) . . ?
C027 C017 H017 120.0 . . ?
C01E C018 H018 120.0 . . ?
C01E C018 C02L 119.9(6) . . ?
C02L C018 H018 120.0 . . ?
O001 C019 O007 121.1(5) . . ?
O001 C019 C00L 123.3(5) . . ?
O007 C019 C00L 115.6(5) . . ?
C01X C01A H01E 120.0 . . ?
C02N C01A H01E 119.9 . . ?
C02N C01A C01X 120.1(6) . . ?
C00Q C01B C00Z 121.1(5) . . ?
C00Q C01B C01L 119.0(5) . . ?
C01L C01B C00Z 119.9(5) . . ?
C01V C01C C00T 120.5(5) . . ?
C02B C01C C00T 121.3(5) . . ?
C02B C01C C01V 118.2(5) . . ?
C00P C01D H01D 120.1 . . ?
C00P C01D C01Q 119.8(5) . . ?
C01Q C01D H01D 120.1 . . ?
C00U C01E H01I 119.1 . . ?
C018 C01E C00U 121.8(6) . . ?
C018 C01E H01I 119.1 . . ?
C00M C01F H01F 118.9 . . ?
C01P C01F C00M 122.2(5) . . ?
C01P C01F H01F 118.9 . . ?
C00V C01G H01G 120.2 . . ?
C020 C01G C00V 119.6(5) . . ?
C020 C01G H01G 120.2 . . ?
C00I C01H H01H 119.9 . . ?
C01Y C01H C00I 120.1(6) . . ?
C01Y C01H H01H 119.9 . . ?
C00P C01I C00Y 118.2(5) . . ?
C00P C01I C02A 117.6(5) . . ?
C02A C01I C00Y 124.2(5) . . ?
C015 C01J C026 122.0(5) . . ?
C015 C01J C029 117.1(5) . . ?
C029 C01J C026 120.8(5) . . ?
C00X C01K H01K 120.3 . . ?
C011 C01K C00X 119.5(5) . . ?
C011 C01K H01K 120.3 . . ?
C01B C01L H01L 120.1 . . ?
C01S C01L C01B 119.9(6) . . ?
C01S C01L H01L 120.1 . . ?
C00S C01M H01M 119.2 . . ?
C01R C01M C00S 121.6(6) . . ?
C01R C01M H01M 119.2 . . ?
H01A C01N H01B 109.5 . . ?
H01A C01N H01C 109.5 . . ?
H01B C01N H01C 109.5 . . ?
C01W C01N H01A 109.5 . . ?
C01W C01N H01B 109.5 . . ?
C01W C01N H01C 109.5 . . ?
C00I C01O C00Y 117.7(5) . . ?
C00I C01O C02J 117.0(5) . . ?
C02J C01O C00Y 125.2(5) . . ?
C00O C01P H01P 119.6 . . ?
C01F C01P C00O 120.7(6) . . ?
C01F C01P H01P 119.6 . . ?
C01D C01Q H01Q 120.1 . . ?
C01D C01Q C02D 119.8(6) . . ?
C02D C01Q H01Q 120.1 . . ?
C01M C01R H01R 119.6 . . ?
C01M C01R C02C 120.8(6) . . ?
C02C C01R H01R 119.6 . . ?
C01L C01S H01S 120.0 . . ?
C01L C01S C027 119.9(6) . . ?
C027 C01S H01S 120.0 . . ?
C00U C01T C026 120.5(5) . . ?
C01Z C01T C00U 118.6(5) . . ?
C01Z C01T C026 120.6(5) . . ?
C00K C01U H01U 119.2 . . ?
C00W C01U C00K 121.6(6) . . ?
C00W C01U H01U 119.2 . . ?
O005 C01V C01C 123.4(5) . . ?
O005 C01V C02I 116.7(5) . . ?
C02I C01V C01C 120.0(5) . . ?
C00K C01W C01N 109.1(5) . . ?
C00K C01W C02M 111.5(5) . . ?
C00S C01W C00K 106.4(5) . . ?
C00S C01W C01N 110.1(5) . . ?
C00S C01W C02M 111.4(5) . . ?
C02M C01W C01N 108.3(5) . . ?
C015 C01X H01X 120.1 . . ?
C01A C01X C015 119.9(6) . . ?
C01A C01X H01X 120.1 . . ?
C01H C01Y H01Y 120.1 . . ?
C022 C01Y C01H 119.8(6) . . ?
C022 C01Y H01Y 120.1 . . ?
C01T C01Z H01Z 118.9 . . ?
C02L C01Z C01T 122.3(6) . . ?
C02L C01Z H01Z 118.9 . . ?
C00L C020 H020 118.3 . . ?
C01G C020 C00L 123.3(5) . . ?
C01G C020 H020 118.3 . . ?
C02E C021 H021 120.8 . . ?
C02K C021 H021 120.8 . . ?
C02K C021 C02E 118.5(6) . . ?
C01Y C022 H022 119.9 . . ?
C01Y C022 C02J 120.2(6) . . ?
C02J C022 H022 119.9 . . ?
C013 C023 C02O 111.2(5) . . ?
C013 C023 C02V 108.0(5) . . ?
C02F C023 C013 109.5(5) . . ?
C02F C023 C02O 111.9(5) . . ?
C02F C023 C02V 107.6(5) . . ?
C02V C023 C02O 108.5(5) . . ?
C00S C024 N00E 117.3(5) . . ?
C025 C024 N00E 121.3(5) . . ?
C025 C024 C00S 121.0(5) . . ?
C024 C025 H025 120.0 . . ?
C024 C025 C02C 120.1(6) . . ?
C02C C025 H025 120.0 . . ?
C01J C026 C01T 110.9(5) . . ?
C01J C026 C02T 110.9(5) . . ?
C01J C026 C02W 107.8(5) . . ?
C01T C026 C02T 110.6(5) . . ?
C01T C026 C02W 107.2(5) . . ?
C02T C026 C02W 109.3(5) . . ?
C017 C027 N00F 120.9(5) . . ?
C017 C027 C01S 120.8(6) . . ?
C01S C027 N00F 118.2(5) . . ?
C00Y C028 H02E 109.5 . . ?
C00Y C028 H02F 109.5 . . ?
C00Y C028 H02G 109.5 . . ?
H02E C028 H02F 109.5 . . ?
H02E C028 H02G 109.5 . . ?
H02F C028 H02G 109.5 . . ?
C01J C029 H029 118.9 . . ?
C02N C029 C01J 122.2(6) . . ?
C02N C029 H029 118.9 . . ?
C01I C02A H02H 119.4 . . ?
C02D C02A C01I 121.1(5) . . ?
C02D C02A H02H 119.4 . . ?
C01C C02B H02N 119.1 . . ?
C02Q C02B C01C 121.7(6) . . ?
C02Q C02B H02N 119.1 . . ?
C01R C02C H02C 120.3 . . ?
C025 C02C C01R 119.4(6) . . ?
C025 C02C H02C 120.3 . . ?
C01Q C02D H02I 120.0 . . ?
C02A C02D C01Q 120.1(6) . . ?
C02A C02D H02I 120.0 . . ?
C013 C02E C021 122.8(6) . . ?
C013 C02E H02O 118.6 . . ?
C021 C02E H02O 118.6 . . ?
C010 C02F C023 120.8(5) . . ?
C02R C02F C010 117.6(6) . . ?
C02R C02F C023 121.3(5) . . ?
C016 C02G H02P 119.5 . . ?
C02K C02G C016 121.0(6) . . ?
C02K C02G H02P 119.5 . . ?
C010 C02H H02Q 118.9 . . ?
C02P C02H C010 122.2(6) . . ?
C02P C02H H02Q 118.9 . . ?
C014 C02I C01V 120.4(5) . . ?
C014 C02I H02R 119.8 . . ?
C01V C02I H02R 119.8 . . ?
C01O C02J H02J 119.1 . . ?
C022 C02J C01O 121.7(6) . . ?
C022 C02J H02J 119.1 . . ?
C021 C02K H02S 119.8 . . ?
C02G C02K C021 120.4(6) . . ?
C02G C02K H02S 119.8 . . ?
C018 C02L H1 120.5 . . ?
C01Z C02L C018 118.9(6) . . ?
C01Z C02L H1 120.5 . . ?
C01W C02M H02A 109.5 . . ?
C01W C02M H02B 109.5 . . ?
C01W C02M H02D 109.5 . . ?
H02A C02M H02B 109.5 . . ?
H02A C02M H02D 109.5 . . ?
H02B C02M H02D 109.5 . . ?
C01A C02N H2 119.9 . . ?
C029 C02N C01A 120.1(7) . . ?
C029 C02N H2 119.9 . . ?
C023 C02O H02T 109.5 . . ?
C023 C02O H02U 109.5 . . ?
C023 C02O H02V 109.5 . . ?
H02T C02O H02U 109.5 . . ?
H02T C02O H02V 109.5 . . ?
H02U C02O H02V 109.5 . . ?
C02H C02P H02W 120.4 . . ?
C02H C02P C02S 119.3(7) . . ?
C02S C02P H02W 120.4 . . ?
C014 C02Q H02X 119.9 . . ?
C02B C02Q C014 120.2(5) . . ?
C02B C02Q H02X 119.9 . . ?
C02F C02R H02Y 118.6 . . ?
C02S C02R C02F 122.9(6) . . ?
C02S C02R H02Y 118.6 . . ?
C02P C02S H02Z 120.3 . . ?
C02R C02S C02P 119.4(7) . . ?
C02R C02S H02Z 120.3 . . ?
C026 C02T H3 109.5 . . ?
C026 C02T H 109.5 . . ?
C026 C02T HA 109.5 . . ?
H3 C02T H 109.5 . . ?
H3 C02T HA 109.5 . . ?
H C02T HA 109.5 . . ?
C00Y C02U H02K 109.5 . . ?
C00Y C02U H02L 109.5 . . ?
C00Y C02U H02M 109.5 . . ?
H02K C02U H02L 109.5 . . ?
H02K C02U H02M 109.5 . . ?
H02L C02U H02M 109.5 . . ?
C023 C02V H02 109.5 . . ?
C023 C02V HB 109.5 . . ?
C023 C02V HC 109.5 . . ?
H02 C02V HB 109.5 . . ?
H02 C02V HC 109.5 . . ?
HB C02V HC 109.5 . . ?
C026 C02W H4 109.5 . . ?
C026 C02W HD 109.5 . . ?
C026 C02W HE 109.5 . . ?
H4 C02W HD 109.5 . . ?
H4 C02W HE 109.5 . . ?
HD C02W HE 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
O001 C019 1.248(7) . ?
O002 C00J 1.242(7) . ?
O003 H003 0.8400 . ?
O003 C00H 1.349(7) . ?
O004 H004 0.8400 . ?
O004 C00J 1.325(7) . ?
O005 H005 0.8400 . ?
O005 C01V 1.352(6) . ?
O006 C00T 1.244(7) . ?
O007 H007 0.8400 . ?
O007 C019 1.321(7) . ?
O008 H008 0.8400 . ?
O008 C00Q 1.363(7) . ?
O009 C00Z 1.230(7) . ?
O00A H00A 0.8400 . ?
O00A C00N 1.358(7) . ?
O00B H00B 0.8400 . ?
O00B C00Z 1.324(7) . ?
O00C H00C 0.8400 . ?
O00C C00T 1.312(7) . ?
N00D C00I 1.431(7) . ?
N00D C00O 1.407(7) . ?
N00D C00P 1.425(7) . ?
N00E C00V 1.397(7) . ?
N00E C00X 1.439(7) . ?
N00E C024 1.425(7) . ?
N00F C00U 1.392(8) . ?
N00F C015 1.411(8) . ?
N00F C027 1.440(8) . ?
N00G C010 1.367(8) . ?
N00G C014 1.437(8) . ?
N00G C016 1.419(8) . ?
C00H C00L 1.404(7) . ?
C00H C00R 1.401(7) . ?
C00I C01H 1.394(8) . ?
C00I C01O 1.390(8) . ?
C00J C00M 1.452(7) . ?
C00K C00X 1.395(8) . ?
C00K C01U 1.396(8) . ?
C00K C01W 1.531(8) . ?
C00L C019 1.456(7) . ?
C00L C020 1.383(8) . ?
C00M C00N 1.417(7) . ?
C00M C01F 1.403(8) . ?
C00N C012 1.385(7) . ?
C00O C012 1.404(8) . ?
C00O C01P 1.421(8) . ?
C00P C01D 1.386(8) . ?
C00P C01I 1.396(7) . ?
C00Q C017 1.397(8) . ?
C00Q C01B 1.391(8) . ?
C00R H00R 0.9500 . ?
C00R C00V 1.404(8) . ?
C00S C01M 1.400(8) . ?
C00S C01W 1.528(8) . ?
C00S C024 1.417(8) . ?
C00T C01C 1.450(8) . ?
C00U C01E 1.406(8) . ?
C00U C01T 1.416(8) . ?
C00V C01G 1.416(8) . ?
C00W H00W 0.9500 . ?
C00W C011 1.374(8) . ?
C00W C01U 1.384(9) . ?
C00X C01K 1.386(8) . ?
C00Y C01I 1.524(8) . ?
C00Y C01O 1.540(8) . ?
C00Y C028 1.522(8) . ?
C00Y C02U 1.546(8) . ?
C00Z C01B 1.468(8) . ?
C010 C02F 1.433(8) . ?
C010 C02H 1.395(9) . ?
C011 H011 0.9500 . ?
C011 C01K 1.381(8) . ?
C012 H012 0.9500 . ?
C013 C016 1.388(8) . ?
C013 C023 1.529(8) . ?
C013 C02E 1.380(9) . ?
C014 C02I 1.385(8) . ?
C014 C02Q 1.396(9) . ?
C015 C01J 1.396(8) . ?
C015 C01X 1.409(8) . ?
C016 C02G 1.407(8) . ?
C017 H017 0.9500 . ?
C017 C027 1.360(8) . ?
C018 H018 0.9500 . ?
C018 C01E 1.370(8) . ?
C018 C02L 1.397(9) . ?
C01A H01E 0.9500 . ?
C01A C01X 1.387(9) . ?
C01A C02N 1.372(9) . ?
C01B C01L 1.412(8) . ?
C01C C01V 1.416(8) . ?
C01C C02B 1.387(8) . ?
C01D H01D 0.9500 . ?
C01D C01Q 1.388(8) . ?
C01E H01I 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01P 1.364(8) . ?
C01G H01G 0.9500 . ?
C01G C020 1.376(8) . ?
C01H H01H 0.9500 . ?
C01H C01Y 1.378(9) . ?
C01I C02A 1.405(8) . ?
C01J C026 1.509(8) . ?
C01J C029 1.408(9) . ?
C01K H01K 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01S 1.382(9) . ?
C01M H01M 0.9500 . ?
C01M C01R 1.360(9) . ?
C01N H01A 0.9800 . ?
C01N H01B 0.9800 . ?
C01N H01C 0.9800 . ?
C01N C01W 1.547(9) . ?
C01O C02J 1.395(9) . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C02D 1.390(8) . ?
C01R H01R 0.9500 . ?
C01R C02C 1.392(9) . ?
C01S H01S 0.9500 . ?
C01S C027 1.394(9) . ?
C01T C01Z 1.388(9) . ?
C01T C026 1.535(8) . ?
C01U H01U 0.9500 . ?
C01V C02I 1.393(8) . ?
C01W C02M 1.537(8) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C022 1.363(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C02L 1.388(10) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02E 1.391(9) . ?
C021 C02K 1.370(9) . ?
C022 H022 0.9500 . ?
C022 C02J 1.387(9) . ?
C023 C02F 1.528(8) . ?
C023 C02O 1.536(9) . ?
C023 C02V 1.535(9) . ?
C024 C025 1.381(8) . ?
C025 H025 0.9500 . ?
C025 C02C 1.382(9) . ?
C026 C02T 1.542(9) . ?
C026 C02W 1.545(9) . ?
C028 H02E 0.9800 . ?
C028 H02F 0.9800 . ?
C028 H02G 0.9800 . ?
C029 H029 0.9500 . ?
C029 C02N 1.371(9) . ?
C02A H02H 0.9500 . ?
C02A C02D 1.383(9) . ?
C02B H02N 0.9500 . ?
C02B C02Q 1.370(9) . ?
C02C H02C 0.9500 . ?
C02D H02I 0.9500 . ?
C02E H02O 0.9500 . ?
C02F C02R 1.402(9) . ?
C02G H02P 0.9500 . ?
C02G C02K 1.369(9) . ?
C02H H02Q 0.9500 . ?
C02H C02P 1.386(9) . ?
C02I H02R 0.9500 . ?
C02J H02J 0.9500 . ?
C02K H02S 0.9500 . ?
C02L H1 0.9500 . ?
C02M H02A 0.9800 . ?
C02M H02B 0.9800 . ?
C02M H02D 0.9800 . ?
C02N H2 0.9500 . ?
C02O H02T 0.9800 . ?
C02O H02U 0.9800 . ?
C02O H02V 0.9800 . ?
C02P H02W 0.9500 . ?
C02P C02S 1.399(10) . ?
C02Q H02X 0.9500 . ?
C02R H02Y 0.9500 . ?
C02R C02S 1.370(10) . ?
C02S H02Z 0.9500 . ?
C02T H3 0.9800 . ?
C02T H 0.9800 . ?
C02T HA 0.9800 . ?
C02U H02K 0.9800 . ?
C02U H02L 0.9800 . ?
C02U H02M 0.9800 . ?
C02V H02 0.9800 . ?
C02V HB 0.9800 . ?
C02V HC 0.9800 . ?
C02W H4 0.9800 . ?
C02W HD 0.9800 . ?
C02W HE 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O002 C00J C00M C00N 3.7(9) . . . . ?
O002 C00J C00M C01F -178.6(6) . . . . ?
O003 C00H C00L C019 3.2(9) . . . . ?
O003 C00H C00L C020 179.6(6) . . . . ?
O003 C00H C00R C00V 179.9(5) . . . . ?
O004 C00J C00M C00N -175.1(5) . . . . ?
O004 C00J C00M C01F 2.5(8) . . . . ?
O005 C01V C02I C014 179.1(5) . . . . ?
O006 C00T C01C C01V -4.3(9) . . . . ?
O006 C00T C01C C02B 174.1(6) . . . . ?
O008 C00Q C017 C027 178.4(6) . . . . ?
O008 C00Q C01B C00Z 1.8(9) . . . . ?
O008 C00Q C01B C01L -179.1(6) . . . . ?
O009 C00Z C01B C00Q 0.9(9) . . . . ?
O009 C00Z C01B C01L -178.1(6) . . . . ?
O00A C00N C012 C00O 178.9(5) . . . . ?
O00B C00Z C01B C00Q -178.5(6) . . . . ?
O00B C00Z C01B C01L 2.5(8) . . . . ?
O00C C00T C01C C01V 175.3(5) . . . . ?
O00C C00T C01C C02B -6.3(9) . . . . ?
N00D C00I C01H C01Y 174.9(5) . . . . ?
N00D C00I C01O C00Y 2.0(8) . . . . ?
N00D C00I C01O C02J -174.3(5) . . . . ?
N00D C00O C012 C00N -179.8(5) . . . . ?
N00D C00O C01P C01F 180.0(5) . . . . ?
N00D C00P C01D C01Q -174.1(5) . . . . ?
N00D C00P C01I C00Y -4.0(8) . . . . ?
N00D C00P C01I C02A 174.6(5) . . . . ?
N00E C00V C01G C020 -178.7(6) . . . . ?
N00E C00X C01K C011 175.0(5) . . . . ?
N00E C024 C025 C02C -177.2(5) . . . . ?
N00F C00U C01E C018 -179.4(5) . . . . ?
N00F C00U C01T C01Z 177.9(5) . . . . ?
N00F C00U C01T C026 -7.7(8) . . . . ?
N00F C015 C01J C026 2.5(8) . . . . ?
N00F C015 C01J C029 -179.7(5) . . . . ?
N00F C015 C01X C01A 179.6(5) . . . . ?
N00G C010 C02F C023 5.3(8) . . . . ?
N00G C010 C02F C02R 179.2(6) . . . . ?
N00G C010 C02H C02P -179.1(6) . . . . ?
N00G C014 C02I C01V -180.0(5) . . . . ?
N00G C014 C02Q C02B -180.0(6) . . . . ?
N00G C016 C02G C02K -179.7(6) . . . . ?
C00H C00L C019 O001 -5.0(9) . . . . ?
C00H C00L C019 O007 173.2(5) . . . . ?
C00H C00L C020 C01G 0.4(9) . . . . ?
C00H C00R C00V N00E 178.6(5) . . . . ?
C00H C00R C00V C01G 0.6(9) . . . . ?
C00I N00D C00O C012 167.7(5) . . . . ?
C00I N00D C00O C01P -11.1(8) . . . . ?
C00I N00D C00P C01D 131.9(6) . . . . ?
C00I N00D C00P C01I -41.3(7) . . . . ?
C00I C01H C01Y C022 -0.8(9) . . . . ?
C00I C01O C02J C022 -0.7(9) . . . . ?
C00J C00M C00N O00A -0.9(9) . . . . ?
C00J C00M C00N C012 177.1(6) . . . . ?
C00J C00M C01F C01P -176.8(6) . . . . ?
C00K C00X C01K C011 0.8(9) . . . . ?
C00L C00H C00R C00V 0.1(9) . . . . ?
C00M C00N C012 C00O 0.8(9) . . . . ?
C00M C01F C01P C00O -1.2(9) . . . . ?
C00N C00M C01F C01P 0.9(9) . . . . ?
C00O N00D C00I C01H 64.5(7) . . . . ?
C00O N00D C00I C01O -122.2(6) . . . . ?
C00O N00D C00P C01D -63.5(8) . . . . ?
C00O N00D C00P C01I 123.2(6) . . . . ?
C00P N00D C00I C01H -130.8(6) . . . . ?
C00P N00D C00I C01O 42.4(7) . . . . ?
C00P N00D C00O C012 4.6(8) . . . . ?
C00P N00D C00O C01P -174.1(5) . . . . ?
C00P C01D C01Q C02D -0.4(10) . . . . ?
C00P C01I C02A C02D -0.2(9) . . . . ?
C00Q C017 C027 N00F 177.4(5) . . . . ?
C00Q C017 C027 C01S 0.9(9) . . . . ?
C00Q C01B C01L C01S 0.5(9) . . . . ?
C00R C00H C00L C019 -177.0(5) . . . . ?
C00R C00H C00L C020 -0.6(8) . . . . ?
C00R C00V C01G C020 -0.8(9) . . . . ?
C00S C01M C01R C02C -2.6(10) . . . . ?
C00S C024 C025 C02C -3.4(9) . . . . ?
C00T C01C C01V O005 -0.8(9) . . . . ?
C00T C01C C01V C02I 178.2(5) . . . . ?
C00T C01C C02B C02Q -178.2(6) . . . . ?
C00U N00F C015 C01J 15.8(8) . . . . ?
C00U N00F C015 C01X -164.6(5) . . . . ?
C00U N00F C027 C017 76.5(7) . . . . ?
C00U N00F C027 C01S -106.9(6) . . . . ?
C00U C01T C01Z C02L 2.8(9) . . . . ?
C00U C01T C026 C01J 23.0(7) . . . . ?
C00U C01T C026 C02T 146.4(5) . . . . ?
C00U C01T C026 C02W -94.4(6) . . . . ?
C00V N00E C00X C00K -122.7(6) . . . . ?
C00V N00E C00X C01K 62.8(8) . . . . ?
C00V N00E C024 C00S 120.8(6) . . . . ?
C00V N00E C024 C025 -65.2(8) . . . . ?
C00V C01G C020 C00L 0.3(10) . . . . ?
C00W C011 C01K C00X 0.1(9) . . . . ?
C00X N00E C00V C00R -4.1(8) . . . . ?
C00X N00E C00V C01G 173.8(6) . . . . ?
C00X N00E C024 C00S -44.4(7) . . . . ?
C00X N00E C024 C025 129.6(6) . . . . ?
C00X C00K C01U C00W 0.6(9) . . . . ?
C00X C00K C01W C00S -42.6(7) . . . . ?
C00X C00K C01W C01N 76.1(7) . . . . ?
C00X C00K C01W C02M -164.3(5) . . . . ?
C00Y C01I C02A C02D 178.4(6) . . . . ?
C00Y C01O C02J C022 -176.7(6) . . . . ?
C00Z C01B C01L C01S 179.5(5) . . . . ?
C010 N00G C014 C02I -82.2(7) . . . . ?
C010 N00G C014 C02Q 97.8(7) . . . . ?
C010 N00G C016 C013 -16.7(8) . . . . ?
C010 N00G C016 C02G 160.1(6) . . . . ?
C010 C02F C02R C02S 0.1(10) . . . . ?
C010 C02H C02P C02S -0.3(10) . . . . ?
C011 C00W C01U C00K 0.2(10) . . . . ?
C012 C00O C01P C01F 1.2(8) . . . . ?
C013 C016 C02G C02K -2.9(9) . . . . ?
C013 C023 C02F C010 -27.9(7) . . . . ?
C013 C023 C02F C02R 158.5(6) . . . . ?
C014 N00G C010 C02F -145.3(6) . . . . ?
C014 N00G C010 C02H 34.7(8) . . . . ?
C014 N00G C016 C013 147.5(5) . . . . ?
C014 N00G C016 C02G -35.8(8) . . . . ?
C015 N00F C00U C01E 167.5(5) . . . . ?
C015 N00F C00U C01T -13.0(8) . . . . ?
C015 N00F C027 C017 -103.0(7) . . . . ?
C015 N00F C027 C01S 73.6(7) . . . . ?
C015 C01J C026 C01T -20.5(7) . . . . ?
C015 C01J C026 C02T -143.8(6) . . . . ?
C015 C01J C026 C02W 96.6(6) . . . . ?
C015 C01J C029 C02N 0.2(9) . . . . ?
C016 N00G C010 C02F 18.6(8) . . . . ?
C016 N00G C010 C02H -161.4(6) . . . . ?
C016 N00G C014 C02I 113.4(6) . . . . ?
C016 N00G C014 C02Q -66.7(7) . . . . ?
C016 C013 C023 C02F 29.8(7) . . . . ?
C016 C013 C023 C02O 154.0(5) . . . . ?
C016 C013 C023 C02V -87.1(7) . . . . ?
C016 C013 C02E C021 -1.4(9) . . . . ?
C016 C02G C02K C021 2.2(10) . . . . ?
C017 C00Q C01B C00Z -177.7(6) . . . . ?
C017 C00Q C01B C01L 1.3(9) . . . . ?
C019 C00L C020 C01G 176.7(6) . . . . ?
C01B C00Q C017 C027 -2.0(9) . . . . ?
C01B C01L C01S C027 -1.6(9) . . . . ?
C01C C01V C02I C014 0.0(9) . . . . ?
C01C C02B C02Q C014 -0.2(11) . . . . ?
C01D C00P C01I C00Y -177.2(5) . . . . ?
C01D C00P C01I C02A 1.4(9) . . . . ?
C01D C01Q C02D C02A 1.6(10) . . . . ?
C01E C00U C01T C01Z -2.6(8) . . . . ?
C01E C00U C01T C026 171.8(5) . . . . ?
C01E C018 C02L C01Z -0.4(9) . . . . ?
C01F C00M C00N O00A -178.7(6) . . . . ?
C01F C00M C00N C012 -0.7(8) . . . . ?
C01H C00I C01O C00Y 175.2(5) . . . . ?
C01H C00I C01O C02J -1.1(9) . . . . ?
C01H C01Y C022 C02J -1.0(10) . . . . ?
C01I C00P C01D C01Q -1.2(9) . . . . ?
C01I C00Y C01O C00I -42.7(6) . . . . ?
C01I C00Y C01O C02J 133.2(6) . . . . ?
C01I C02A C02D C01Q -1.3(10) . . . . ?
C01J C015 C01X C01A -0.8(9) . . . . ?
C01J C029 C02N C01A -0.9(10) . . . . ?
C01L C01S C027 N00F -175.7(5) . . . . ?
C01L C01S C027 C017 0.9(9) . . . . ?
C01M C00S C01W C00K -135.6(6) . . . . ?
C01M C00S C01W C01N 106.2(6) . . . . ?
C01M C00S C01W C02M -13.9(8) . . . . ?
C01M C00S C024 N00E 177.3(5) . . . . ?
C01M C00S C024 C025 3.3(9) . . . . ?
C01M C01R C02C C025 2.5(10) . . . . ?
C01O C00I C01H C01Y 1.9(9) . . . . ?
C01O C00Y C01I C00P 43.9(6) . . . . ?
C01O C00Y C01I C02A -134.7(6) . . . . ?
C01P C00O C012 C00N -1.0(8) . . . . ?
C01T C00U C01E C018 1.1(9) . . . . ?
C01T C01Z C02L C018 -1.2(10) . . . . ?
C01U C00K C00X N00E -175.5(5) . . . . ?
C01U C00K C00X C01K -1.1(9) . . . . ?
C01U C00K C01W C00S 135.9(6) . . . . ?
C01U C00K C01W C01N -105.4(6) . . . . ?
C01U C00K C01W C02M 14.2(8) . . . . ?
C01U C00W C011 C01K -0.5(9) . . . . ?
C01V C01C C02B C02Q 0.3(9) . . . . ?
C01W C00K C00X N00E 3.1(8) . . . . ?
C01W C00K C00X C01K 177.5(5) . . . . ?
C01W C00K C01U C00W -177.9(6) . . . . ?
C01W C00S C01M C01R 175.6(6) . . . . ?
C01W C00S C024 N00E 1.1(8) . . . . ?
C01W C00S C024 C025 -172.9(5) . . . . ?
C01X C015 C01J C026 -177.0(5) . . . . ?
C01X C015 C01J C029 0.7(8) . . . . ?
C01X C01A C02N C029 0.7(10) . . . . ?
C01Y C022 C02J C01O 1.7(10) . . . . ?
C01Z C01T C026 C01J -162.7(5) . . . . ?
C01Z C01T C026 C02T -39.2(7) . . . . ?
C01Z C01T C026 C02W 79.9(7) . . . . ?
C020 C00L C019 O001 178.8(6) . . . . ?
C020 C00L C019 O007 -3.0(8) . . . . ?
C023 C013 C016 N00G -9.8(8) . . . . ?
C023 C013 C016 C02G 173.4(5) . . . . ?
C023 C013 C02E C021 -172.2(6) . . . . ?
C023 C02F C02R C02S 173.9(6) . . . . ?
C024 N00E C00V C00R -167.7(5) . . . . ?
C024 N00E C00V C01G 10.1(8) . . . . ?
C024 N00E C00X C00K 42.3(7) . . . . ?
C024 N00E C00X C01K -132.2(6) . . . . ?
C024 C00S C01M C01R -0.3(9) . . . . ?
C024 C00S C01W C00K 40.2(7) . . . . ?
C024 C00S C01W C01N -77.9(6) . . . . ?
C024 C00S C01W C02M 162.0(5) . . . . ?
C024 C025 C02C C01R 0.5(9) . . . . ?
C026 C01J C029 C02N 177.9(6) . . . . ?
C026 C01T C01Z C02L -171.7(6) . . . . ?
C027 N00F C00U C01E -12.0(8) . . . . ?
C027 N00F C00U C01T 167.5(5) . . . . ?
C027 N00F C015 C01J -164.7(5) . . . . ?
C027 N00F C015 C01X 14.9(8) . . . . ?
C028 C00Y C01I C00P 165.9(5) . . . . ?
C028 C00Y C01I C02A -12.6(8) . . . . ?
C028 C00Y C01O C00I -165.2(5) . . . . ?
C028 C00Y C01O C02J 10.7(8) . . . . ?
C029 C01J C026 C01T 161.9(5) . . . . ?
C029 C01J C026 C02T 38.6(7) . . . . ?
C029 C01J C026 C02W -81.1(7) . . . . ?
C02B C01C C01V O005 -179.2(6) . . . . ?
C02B C01C C01V C02I -0.2(8) . . . . ?
C02E C013 C016 N00G 179.2(5) . . . . ?
C02E C013 C016 C02G 2.5(9) . . . . ?
C02E C013 C023 C02F -159.6(6) . . . . ?
C02E C013 C023 C02O -35.4(8) . . . . ?
C02E C013 C023 C02V 83.6(7) . . . . ?
C02E C021 C02K C02G -1.1(10) . . . . ?
C02F C010 C02H C02P 0.9(9) . . . . ?
C02F C02R C02S C02P 0.5(11) . . . . ?
C02H C010 C02F C023 -174.6(6) . . . . ?
C02H C010 C02F C02R -0.8(8) . . . . ?
C02H C02P C02S C02R -0.4(11) . . . . ?
C02I C014 C02Q C02B 0.0(10) . . . . ?
C02K C021 C02E C013 0.7(10) . . . . ?
C02L C018 C01E C00U 0.4(9) . . . . ?
C02N C01A C01X C015 0.1(9) . . . . ?
C02O C023 C02F C010 -151.7(5) . . . . ?
C02O C023 C02F C02R 34.7(8) . . . . ?
C02Q C014 C02I C01V 0.1(9) . . . . ?
C02U C00Y C01I C00P -73.9(7) . . . . ?
C02U C00Y C01I C02A 107.5(6) . . . . ?
C02U C00Y C01O C00I 74.5(7) . . . . ?
C02U C00Y C01O C02J -109.5(6) . . . . ?
C02V C023 C02F C010 89.2(6) . . . . ?
C02V C023 C02F C02R -84.4(7) . . . . ?
