#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:50:13 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258932 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/98/7059899.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_7059899
loop_
_publ_author_name
'Ghosh, Pritam'
'Paul, Suparna'
'Dey, Debanjan'
'Jana, Saibal'
'Roy, Biswajit Gopal'
'Mukhopadhyay, Subhra Kanti'
'Banerjee, Priyabrata'
_publ_section_title
;
 Engineering bio-molecular device with biocompatible sensor via symmetric
 encryption--decryption of spectroscopic signals towards F−
 detection and Zn2+ recognition by the imine hydrolysis pathway
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15251
_journal_page_last               15259
_journal_paper_doi               10.1039/D0NJ01057J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C21 H27 N O2'
_chemical_formula_sum            'C21 H27 N O2'
_chemical_formula_weight         325.43
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-26 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.834(3)
_cell_angle_beta                 90.618(3)
_cell_angle_gamma                113.963(3)
_cell_formula_units_Z            4
_cell_length_a                   9.6448(9)
_cell_length_b                   10.4761(10)
_cell_length_c                   20.407(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    110.64(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.56
_cell_volume                     1849.1(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.64
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19043
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0406
_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)+(0.0359P)²+0.7703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5938
_reflns_number_total             6453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01057j2.cif
_cod_data_source_block           PBCMERI-24
_cod_depositor_comments          'Adding full bibliography for 7059899.cif.'
_cod_original_cell_volume        1849.2(3)
_cod_database_code               7059899
_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.
;
_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:
 C00A(H00A), C00B(H00B), C00C(H00C), C00F(H00K), C00G(H00G), C00I(H00M),
 C00L(H00L), C00P(H00P), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013)
2.b Idealised Me refined as rotating group:
 C00T(H00D,H00E,H00F), C00V(H00H,H00I,H00J), C010(H01A,H01B,H01C), C012(H01D,
 H01E,H01F), C014(H01G,H01H,H01I), C016(H01M,H01N,H01O), C017(H01P,H01Q,H01R),
 C018(H01J,H01K,H01L), C019(H01S,H01T,H01U), C01A(H01V,H01W,H01X), C01B(H01Y,H,
 HA), C01C(H01Z,HB,HC)
2.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_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 0.43873(10) 0.56267(10) 0.30445(4) 0.0201(2) Uani 1 1 d . . . . .
H001 H 0.437492 0.507970 0.268954 0.030 Uiso 1 1 calc GR . . . .
O002 O 0.77489(11) 0.72598(10) 0.13898(5) 0.0245(2) Uani 1 1 d . . . . .
H002 H 0.817916 0.673786 0.122824 0.037 Uiso 1 1 calc GR . . . .
O003 O 0.56443(11) 0.41625(10) 0.11129(5) 0.0252(2) Uani 1 1 d . . . . .
O004 O 0.81237(11) 0.32733(11) 0.09288(5) 0.0292(2) Uani 1 1 d . . . . .
N005 N 0.32699(12) 0.37243(11) 0.19413(5) 0.0175(2) Uani 1 1 d . . . . .
N006 N 0.97939(12) 0.62060(11) 0.12863(5) 0.0199(2) Uani 1 1 d . . . . .
C007 C 0.17842(14) 0.47330(13) 0.26175(6) 0.0164(3) Uani 1 1 d . . . . .
C008 C 0.29763(14) 0.55846(13) 0.31128(6) 0.0162(3) Uani 1 1 d . . . . .
C009 C 1.04716(15) 0.53426(14) 0.09410(6) 0.0205(3) Uani 1 1 d . . . . .
C00A C 0.19825(14) 0.37800(13) 0.20578(6) 0.0176(3) Uani 1 1 d . . . . .
H00A H 0.111431 0.316243 0.176056 0.021 Uiso 1 1 calc R . . . .
C00B C 0.03164(14) 0.46786(13) 0.26915(6) 0.0174(3) Uani 1 1 d . . . . .
H00B H -0.047823 0.411050 0.235044 0.021 Uiso 1 1 calc R . . . .
C00C C 0.12240(15) 0.62560(13) 0.37376(6) 0.0184(3) Uani 1 1 d . . . . .
H00C H 0.102355 0.677747 0.412511 0.022 Uiso 1 1 calc R . . . .
C00D C 0.86458(15) 0.82373(13) 0.19168(6) 0.0195(3) Uani 1 1 d . . . . .
C00E C 0.26985(14) 0.63601(13) 0.36935(6) 0.0171(3) Uani 1 1 d . . . . .
C00F C 0.91409(15) 1.02330(14) 0.27946(6) 0.0212(3) Uani 1 1 d . . . . .
H00K H 0.884381 1.093784 0.302350 0.025 Uiso 1 1 calc R . . . .
C00G C 0.45009(16) 0.17549(15) 0.05616(7) 0.0231(3) Uani 1 1 d . . . . .
H00G H 0.531573 0.194185 0.028281 0.028 Uiso 1 1 calc R . . . .
C00H C 0.81991(15) 0.92902(13) 0.22398(6) 0.0197(3) Uani 1 1 d . . . . .
C00I C 1.05666(15) 0.71934(14) 0.17832(6) 0.0207(3) Uani 1 1 d . . . . .
H00M H 1.153866 0.726406 0.192852 0.025 Uiso 1 1 calc R . . . .
C00J C 0.95801(15) 0.38803(14) 0.07636(6) 0.0215(3) Uani 1 1 d . . . . .
C00K C 0.32614(14) 0.25823(13) 0.14517(6) 0.0176(3) Uani 1 1 d . . . . .
C00L C 0.21179(15) 0.12095(14) 0.13728(7) 0.0217(3) Uani 1 1 d . . . . .
H00L H 0.130526 0.101668 0.165302 0.026 Uiso 1 1 calc R . . . .
C00M C 1.00237(15) 0.82061(13) 0.21330(6) 0.0199(3) Uani 1 1 d . . . . .
C00N C 0.00043(14) 0.54330(13) 0.32494(6) 0.0178(3) Uani 1 1 d . . . . .
C00O C 0.39711(15) 0.72243(14) 0.42582(6) 0.0194(3) Uani 1 1 d . . . . .
C00P C 1.09225(15) 0.91945(14) 0.26889(7) 0.0218(3) Uani 1 1 d . . . . .
H00P H 1.184965 0.916733 0.283111 0.026 Uiso 1 1 calc R . . . .
C00Q C 1.04921(16) 1.02107(14) 0.30364(7) 0.0218(3) Uani 1 1 d . . . . .
C00R C -0.16144(15) 0.52840(14) 0.33734(7) 0.0209(3) Uani 1 1 d . . . . .
C00S C 0.44703(14) 0.28369(14) 0.10507(6) 0.0191(3) Uani 1 1 d . . . . .
C00T C 0.45202(16) 0.62124(14) 0.45344(7) 0.0227(3) Uani 1 1 d . . . . .
H00D H 0.368443 0.553702 0.473486 0.034 Uiso 1 1 calc GR . . . .
H00E H 0.537650 0.676690 0.487409 0.034 Uiso 1 1 calc GR . . . .
H00F H 0.484889 0.568983 0.416992 0.034 Uiso 1 1 calc GR . . . .
C00U C 0.21536(16) 0.01206(15) 0.08892(7) 0.0251(3) Uani 1 1 d . . . . .
H00U H 0.136839 -0.081277 0.083811 0.030 Uiso 1 1 calc R . . . .
C00V C 0.53015(16) 0.83816(14) 0.39983(7) 0.0247(3) Uani 1 1 d . . . . .
H00H H 0.571791 0.793310 0.363948 0.037 Uiso 1 1 calc GR . . . .
H00I H 0.609903 0.893126 0.436371 0.037 Uiso 1 1 calc GR . . . .
H00J H 0.493485 0.901735 0.382631 0.037 Uiso 1 1 calc GR . . . .
C00W C 0.67703(15) 0.94207(14) 0.19806(7) 0.0227(3) Uani 1 1 d . . . . .
C00X C 1.19514(16) 0.58940(16) 0.07525(7) 0.0260(3) Uani 1 1 d . . . . .
H00X H 1.255350 0.689111 0.085829 0.031 Uiso 1 1 calc R . . . .
C00Y C 1.01989(17) 0.29882(16) 0.04304(7) 0.0258(3) Uani 1 1 d . . . . .
H00Y H 0.960192 0.199038 0.032243 0.031 Uiso 1 1 calc R . . . .
C00Z C 0.33401(16) 0.04008(15) 0.04807(7) 0.0246(3) Uani 1 1 d . . . . .
H00Z H 0.335723 -0.033923 0.014385 0.030 Uiso 1 1 calc R . . . .
C010 C -0.26718(15) 0.47041(16) 0.27268(7) 0.0271(3) Uani 1 1 d . . . . .
H01A H -0.229132 0.536890 0.241921 0.041 Uiso 1 1 calc GR . . . .
H01B H -0.370043 0.459492 0.282806 0.041 Uiso 1 1 calc GR . . . .
H01C H -0.270036 0.377731 0.251921 0.041 Uiso 1 1 calc GR . . . .
C011 C 1.25570(17) 0.50032(18) 0.04118(7) 0.0309(3) Uani 1 1 d . . . . .
H011 H 1.356905 0.538902 0.028599 0.037 Uiso 1 1 calc R . . . .
C012 C -0.16328(16) 0.67145(15) 0.36895(8) 0.0278(3) Uani 1 1 d . . . . .
H01D H -0.105166 0.706166 0.412827 0.042 Uiso 1 1 calc GR . . . .
H01E H -0.268692 0.658871 0.374138 0.042 Uiso 1 1 calc GR . . . .
H01F H -0.117163 0.740681 0.340090 0.042 Uiso 1 1 calc GR . . . .
C013 C 1.16802(17) 0.35492(17) 0.02559(7) 0.0299(3) Uani 1 1 d . . . . .
H013 H 1.209728 0.293561 0.002851 0.036 Uiso 1 1 calc R . . . .
C014 C 0.34170(17) 0.79709(15) 0.48427(7) 0.0251(3) Uani 1 1 d . . . . .
H01G H 0.309465 0.865228 0.468838 0.038 Uiso 1 1 calc GR . . . .
H01H H 0.424744 0.847601 0.519841 0.038 Uiso 1 1 calc GR . . . .
H01I H 0.255506 0.726109 0.501464 0.038 Uiso 1 1 calc GR . . . .
C015 C 1.14705(17) 1.12448(14) 0.36627(7) 0.0260(3) Uani 1 1 d . . . . .
C016 C 0.53399(16) 0.80515(16) 0.19787(8) 0.0312(3) Uani 1 1 d . . . . .
H01M H 0.528065 0.780756 0.242332 0.047 Uiso 1 1 calc GR . . . .
H01N H 0.539050 0.727429 0.165054 0.047 Uiso 1 1 calc GR . . . .
H01O H 0.443439 0.819744 0.186089 0.047 Uiso 1 1 calc GR . . . .
C017 C 0.69562(19) 0.97328(18) 0.12716(8) 0.0341(4) Uani 1 1 d . . . . .
H01P H 0.605271 0.983115 0.110766 0.051 Uiso 1 1 calc GR . . . .
H01Q H 0.707446 0.894777 0.097657 0.051 Uiso 1 1 calc GR . . . .
H01R H 0.786024 1.061873 0.127763 0.051 Uiso 1 1 calc GR . . . .
C018 C -0.22344(17) 0.42418(16) 0.38529(8) 0.0310(3) Uani 1 1 d . . . . .
H01J H -0.224167 0.331992 0.365158 0.046 Uiso 1 1 calc GR . . . .
H01K H -0.327418 0.411999 0.393908 0.046 Uiso 1 1 calc GR . . . .
H01L H -0.158347 0.461970 0.427421 0.046 Uiso 1 1 calc GR . . . .
C019 C 0.65172(18) 1.06404(17) 0.24138(8) 0.0336(4) Uani 1 1 d . . . . .
H01S H 0.562124 1.071294 0.222285 0.050 Uiso 1 1 calc GR . . . .
H01T H 0.741492 1.153556 0.242821 0.050 Uiso 1 1 calc GR . . . .
H01U H 0.635339 1.045326 0.286741 0.050 Uiso 1 1 calc GR . . . .
C01A C 1.30900(18) 1.20738(17) 0.34838(8) 0.0347(4) Uani 1 1 d . . . . .
H01V H 1.305508 1.259841 0.313424 0.052 Uiso 1 1 calc GR . . . .
H01W H 1.354437 1.140805 0.332163 0.052 Uiso 1 1 calc GR . . . .
H01X H 1.370684 1.274524 0.388086 0.052 Uiso 1 1 calc GR . . . .
C01B C 1.08339(19) 1.23124(16) 0.39652(8) 0.0351(4) Uani 1 1 d . . . . .
H01Y H 1.080256 1.288483 0.363710 0.053 Uiso 1 1 calc GR . . . .
H H 1.148919 1.293776 0.436367 0.053 Uiso 1 1 calc GR . . . .
HA H 0.980196 1.179871 0.408876 0.053 Uiso 1 1 calc GR . . . .
C01C C 1.1529(2) 1.03831(17) 0.41909(8) 0.0397(4) Uani 1 1 d . . . . .
H01Z H 1.218562 1.102820 0.458503 0.060 Uiso 1 1 calc GR . . . .
HB H 1.194009 0.969498 0.400694 0.060 Uiso 1 1 calc GR . . . .
HC H 1.049936 0.987541 0.431805 0.060 Uiso 1 1 calc GR . . . .
H003 H 0.544(2) 0.476(2) 0.1391(10) 0.042(5) Uiso 1 1 d . . . . .
H004 H 0.778(2) 0.395(2) 0.1052(10) 0.054(6) Uiso 1 1 d . . . . .
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
C008 O001 H001 109.5 . . ?
C00D O002 H002 109.5 . . ?
C00S O003 H003 109.2(12) . . ?
C00J O004 H004 109.5(13) . . ?
C00A N005 C00K 117.86(11) . . ?
C00I N006 C009 118.99(11) . . ?
C008 C007 C00A 121.64(11) . . ?
C00B C007 C008 119.99(11) . . ?
C00B C007 C00A 118.05(11) . . ?
O001 C008 C007 119.98(11) . . ?
O001 C008 C00E 119.69(11) . . ?
C007 C008 C00E 120.29(11) . . ?
C00J C009 N006 117.82(12) . . ?
C00X C009 N006 123.01(12) . . ?
C00X C009 C00J 119.12(12) . . ?
N005 C00A C007 123.71(11) . . ?
N005 C00A H00A 118.1 . . ?
C007 C00A H00A 118.1 . . ?
C007 C00B H00B 119.3 . . ?
C00N C00B C007 121.37(12) . . ?
C00N C00B H00B 119.3 . . ?
C00E C00C H00C 117.7 . . ?
C00E C00C C00N 124.61(12) . . ?
C00N C00C H00C 117.7 . . ?
O002 C00D C00H 119.46(12) . . ?
O002 C00D C00M 120.09(12) . . ?
C00H C00D C00M 120.44(12) . . ?
C008 C00E C00O 120.78(11) . . ?
C00C C00E C008 116.88(11) . . ?
C00C C00E C00O 122.29(11) . . ?
C00H C00F H00K 117.8 . . ?
C00H C00F C00Q 124.48(12) . . ?
C00Q C00F H00K 117.8 . . ?
C00S C00G H00G 120.1 . . ?
C00Z C00G H00G 120.1 . . ?
C00Z C00G C00S 119.83(13) . . ?
C00D C00H C00W 121.48(12) . . ?
C00F C00H C00D 116.75(12) . . ?
C00F C00H C00W 121.74(12) . . ?
N006 C00I H00M 118.4 . . ?
N006 C00I C00M 123.11(12) . . ?
C00M C00I H00M 118.4 . . ?
O004 C00J C009 122.14(12) . . ?
O004 C00J C00Y 117.88(12) . . ?
C00Y C00J C009 119.93(13) . . ?
C00L C00K N005 122.43(11) . . ?
C00L C00K C00S 118.92(12) . . ?
C00S C00K N005 118.61(11) . . ?
C00K C00L H00L 119.7 . . ?
C00U C00L C00K 120.66(12) . . ?
C00U C00L H00L 119.7 . . ?
C00D C00M C00I 121.78(12) . . ?
C00P C00M C00D 119.74(12) . . ?
C00P C00M C00I 118.47(12) . . ?
C00B C00N C00C 116.84(11) . . ?
C00B C00N C00R 122.38(11) . . ?
C00C C00N C00R 120.52(11) . . ?
C00E C00O C00T 109.24(10) . . ?
C00E C00O C00V 110.27(10) . . ?
C00V C00O C00T 110.49(11) . . ?
C014 C00O C00E 112.05(11) . . ?
C014 C00O C00T 107.24(11) . . ?
C014 C00O C00V 107.51(11) . . ?
C00M C00P H00P 119.2 . . ?
C00Q C00P C00M 121.54(12) . . ?
C00Q C00P H00P 119.2 . . ?
C00F C00Q C015 122.65(12) . . ?
C00P C00Q C00F 116.96(12) . . ?
C00P C00Q C015 120.38(12) . . ?
C00N C00R C012 111.70(11) . . ?
C00N C00R C018 107.64(11) . . ?
C010 C00R C00N 111.88(11) . . ?
C010 C00R C012 107.74(11) . . ?
C010 C00R C018 108.88(12) . . ?
C012 C00R C018 108.94(11) . . ?
O003 C00S C00G 117.83(12) . . ?
O003 C00S C00K 121.61(11) . . ?
C00G C00S C00K 120.54(12) . . ?
C00O C00T H00D 109.5 . . ?
C00O C00T H00E 109.5 . . ?
C00O C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
C00L C00U H00U 120.1 . . ?
C00Z C00U C00L 119.70(13) . . ?
C00Z C00U H00U 120.1 . . ?
C00O C00V H00H 109.5 . . ?
C00O C00V H00I 109.5 . . ?
C00O C00V H00J 109.5 . . ?
H00H C00V H00I 109.5 . . ?
H00H C00V H00J 109.5 . . ?
H00I C00V H00J 109.5 . . ?
C016 C00W C00H 110.98(11) . . ?
C016 C00W C017 109.85(12) . . ?
C017 C00W C00H 109.30(11) . . ?
C019 C00W C00H 111.94(11) . . ?
C019 C00W C016 107.22(12) . . ?
C019 C00W C017 107.46(12) . . ?
C009 C00X H00X 119.6 . . ?
C011 C00X C009 120.71(14) . . ?
C011 C00X H00X 119.6 . . ?
C00J C00Y H00Y 119.9 . . ?
C013 C00Y C00J 120.24(14) . . ?
C013 C00Y H00Y 119.9 . . ?
C00G C00Z C00U 120.30(12) . . ?
C00G C00Z H00Z 119.9 . . ?
C00U C00Z H00Z 119.9 . . ?
C00R C010 H01A 109.5 . . ?
C00R C010 H01B 109.5 . . ?
C00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00X C011 H011 120.1 . . ?
C013 C011 C00X 119.75(14) . . ?
C013 C011 H011 120.1 . . ?
C00R C012 H01D 109.5 . . ?
C00R C012 H01E 109.5 . . ?
C00R C012 H01F 109.5 . . ?
H01D C012 H01E 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C00Y C013 C011 120.18(13) . . ?
C00Y C013 H013 119.9 . . ?
C011 C013 H013 119.9 . . ?
C00O C014 H01G 109.5 . . ?
C00O C014 H01H 109.5 . . ?
C00O C014 H01I 109.5 . . ?
H01G C014 H01H 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C01A C015 C00Q 109.53(12) . . ?
C01A C015 C01C 109.15(13) . . ?
C01B C015 C00Q 112.65(12) . . ?
C01B C015 C01A 108.44(12) . . ?
C01B C015 C01C 108.23(13) . . ?
C01C C015 C00Q 108.78(11) . . ?
C00W C016 H01M 109.5 . . ?
C00W C016 H01N 109.5 . . ?
C00W C016 H01O 109.5 . . ?
H01M C016 H01N 109.5 . . ?
H01M C016 H01O 109.5 . . ?
H01N C016 H01O 109.5 . . ?
C00W C017 H01P 109.5 . . ?
C00W C017 H01Q 109.5 . . ?
C00W C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
C00R C018 H01J 109.5 . . ?
C00R C018 H01K 109.5 . . ?
C00R C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00W C019 H01S 109.5 . . ?
C00W C019 H01T 109.5 . . ?
C00W C019 H01U 109.5 . . ?
H01S C019 H01T 109.5 . . ?
H01S C019 H01U 109.5 . . ?
H01T C019 H01U 109.5 . . ?
C015 C01A H01V 109.5 . . ?
C015 C01A H01W 109.5 . . ?
C015 C01A H01X 109.5 . . ?
H01V C01A H01W 109.5 . . ?
H01V C01A H01X 109.5 . . ?
H01W C01A H01X 109.5 . . ?
C015 C01B H01Y 109.5 . . ?
C015 C01B H 109.5 . . ?
C015 C01B HA 109.5 . . ?
H01Y C01B H 109.5 . . ?
H01Y C01B HA 109.5 . . ?
H C01B HA 109.5 . . ?
C015 C01C H01Z 109.5 . . ?
C015 C01C HB 109.5 . . ?
C015 C01C HC 109.5 . . ?
H01Z C01C HB 109.5 . . ?
H01Z C01C HC 109.5 . . ?
HB C01C HC 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 H001 0.8400 . ?
O001 C008 1.3531(15) . ?
O002 H002 0.8400 . ?
O002 C00D 1.3556(15) . ?
O003 C00S 1.3734(16) . ?
O003 H003 0.86(2) . ?
O004 C00J 1.3598(17) . ?
O004 H004 0.90(2) . ?
N005 C00A 1.2893(17) . ?
N005 C00K 1.4188(16) . ?
N006 C009 1.4194(17) . ?
N006 C00I 1.2856(17) . ?
C007 C008 1.4047(18) . ?
C007 C00A 1.4520(17) . ?
C007 C00B 1.4043(18) . ?
C008 C00E 1.4109(18) . ?
C009 C00J 1.3968(19) . ?
C009 C00X 1.392(2) . ?
C00A H00A 0.9500 . ?
C00B H00B 0.9500 . ?
C00B C00N 1.3801(18) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.3866(18) . ?
C00C C00N 1.4062(18) . ?
C00D C00H 1.4073(19) . ?
C00D C00M 1.4106(19) . ?
C00E C00O 1.5378(17) . ?
C00F H00K 0.9500 . ?
C00F C00H 1.3963(18) . ?
C00F C00Q 1.3991(19) . ?
C00G H00G 0.9500 . ?
C00G C00S 1.3868(18) . ?
C00G C00Z 1.385(2) . ?
C00H C00W 1.5360(18) . ?
C00I H00M 0.9500 . ?
C00I C00M 1.4525(18) . ?
C00J C00Y 1.3916(19) . ?
C00K C00L 1.3925(19) . ?
C00K C00S 1.3939(18) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.3873(19) . ?
C00M C00P 1.3997(18) . ?
C00N C00R 1.5330(17) . ?
C00O C00T 1.5414(18) . ?
C00O C00V 1.5389(19) . ?
C00O C014 1.5345(18) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.3841(19) . ?
C00Q C015 1.5390(18) . ?
C00R C010 1.5311(19) . ?
C00R C012 1.5342(18) . ?
C00R C018 1.5343(19) . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.386(2) . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00V H00J 0.9800 . ?
C00W C016 1.533(2) . ?
C00W C017 1.534(2) . ?
C00W C019 1.5316(19) . ?
C00X H00X 0.9500 . ?
C00X C011 1.388(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.383(2) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C013 1.385(2) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 H013 0.9500 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C014 H01I 0.9800 . ?
C015 C01A 1.532(2) . ?
C015 C01B 1.529(2) . ?
C015 C01C 1.534(2) . ?
C016 H01M 0.9800 . ?
C016 H01N 0.9800 . ?
C016 H01O 0.9800 . ?
C017 H01P 0.9800 . ?
C017 H01Q 0.9800 . ?
C017 H01R 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01S 0.9800 . ?
C019 H01T 0.9800 . ?
C019 H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 0.9800 . ?
C01A H01X 0.9800 . ?
C01B H01Y 0.9800 . ?
C01B H 0.9800 . ?
C01B HA 0.9800 . ?
C01C H01Z 0.9800 . ?
C01C HB 0.9800 . ?
C01C HC 0.9800 . ?
