# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_yxq51271_0m
_database_code_depnum_ccdc_archive 'CCDC 1965952'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2019-11-15 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H28 N4 O4'
_chemical_formula_sum            'C19 H28 N4 O4'
_chemical_formula_weight         376.45
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1314(4)
_cell_length_b                   10.4464(4)
_cell_length_c                   15.7145(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.952(2)
_cell_angle_gamma                90
_cell_volume                     1980.75(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      78.46
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.4948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0974 after correction.
The Ratio of minimum to maximum transmission is 0.6561.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42305
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.319
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                7424
_reflns_number_total             8391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 3006 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.051
_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)+(0.0420P)²+1.8135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00Q(H00Q), C00Z(H00Z), C012(H012)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00D,H00E), C010(H01A,H01B), C014(H01C,H01D), C016(H01S,
 H01T), C018(H01E,H01F), C01B(H01Z,HA), C01D(H01,HB)
2.c Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00C), C00H(H00H), C00K(H00K), C00N(H00N), C00O(H00O),
 C00S(H00S), C00W(H00W), C00X(H00X), C011(H011)
2.d Idealised Me refined as rotating group:
 C017(H01U,H01V,H01W), C019(H01X,H01Y,H), C01C(H01G,H01H,H01I), C01E(H01J,H01K,
 H01L), C01F(H01M,H01N,H01O), C01G(H0AA,HC,HD), C01H(H1AA,HE,HF), C01I(H01P,
 H01Q,H01R)
2.e Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.3173(2) 0.5114(3) 0.79271(16) 0.0230(5) Uani 1 1 d . . . . .
H001 H 0.318157 0.499798 0.739892 0.034 Uiso 1 1 calc GR . . . .
O002 O -0.1868(2) 0.4878(3) 0.72070(16) 0.0246(5) Uani 1 1 d . . . . .
H002 H -0.171215 0.497676 0.773626 0.037 Uiso 1 1 calc GR . . . .
O003 O -0.0743(2) 0.5016(3) 0.88043(16) 0.0256(6) Uani 1 1 d . . . . .
O004 O 0.3789(2) 0.4927(3) 0.63187(16) 0.0255(6) Uani 1 1 d . . . . .
O005 O 0.2296(2) 1.1215(3) 0.69787(19) 0.0294(6) Uani 1 1 d . . . . .
O006 O 0.5398(2) 0.5565(3) 0.58183(17) 0.0272(6) Uani 1 1 d . . . . .
O007 O 0.7350(2) -0.1222(3) 0.7892(2) 0.0310(6) Uani 1 1 d . . . . .
O008 O 0.0969(2) 0.4122(3) 0.90851(18) 0.0292(6) Uani 1 1 d . . . . .
N009 N 0.5482(2) 0.4315(3) 0.69535(19) 0.0206(6) Uani 1 1 d . . . . .
H009 H 0.620390 0.438219 0.694505 0.025 Uiso 1 1 calc R . . . .
N00A N 0.0740(3) 0.5700(3) 0.81458(19) 0.0217(6) Uani 1 1 d . . . . .
H00C H 0.146776 0.569400 0.816853 0.026 Uiso 1 1 calc R . . . .
N00B N 0.6135(3) 0.4808(3) 0.87144(19) 0.0236(6) Uani 1 1 d . . . . .
N00C N 0.0855(3) 0.5268(3) 0.6394(2) 0.0243(7) Uani 1 1 d . . . . .
N00D N 0.6690(3) 0.4229(3) 0.9296(2) 0.0285(7) Uani 1 1 d . . . . .
N00E N 0.1209(3) 0.5842(4) 0.5794(2) 0.0314(8) Uani 1 1 d . . . . .
C00F C 0.5661(3) 0.2261(4) 0.7717(2) 0.0193(7) Uani 1 1 d . . . . .
C00G C 0.0235(3) 0.4950(4) 0.8689(2) 0.0213(7) Uani 1 1 d . . . . .
C00H C 0.5070(3) 0.1117(4) 0.7731(2) 0.0219(7) Uani 1 1 d . . . . .
H00H H 0.428422 0.114970 0.770209 0.026 Uiso 1 1 calc R . . . .
C00I C 0.4805(3) 0.4943(4) 0.6362(2) 0.0205(7) Uani 1 1 d . . . . .
C00J C 0.1712(3) 1.0128(3) 0.7117(2) 0.0220(7) Uani 1 1 d . . . . .
C00K C 0.0589(3) 1.0078(4) 0.7198(2) 0.0240(8) Uani 1 1 d . . . . .
H00K H 0.016002 1.084003 0.716031 0.029 Uiso 1 1 calc R . . . .
C00L C 0.5047(3) 0.3522(3) 0.7611(2) 0.0184(7) Uani 1 1 d . . . . .
H00L H 0.426443 0.330976 0.739375 0.022 Uiso 1 1 calc R . . . .
N00M N 0.7263(3) 0.3789(5) 0.9830(3) 0.0442(10) Uani 1 1 d . . . . .
C00N C 0.0088(3) 0.8904(4) 0.7336(2) 0.0244(8) Uani 1 1 d . . . . .
H00N H -0.068474 0.887778 0.739067 0.029 Uiso 1 1 calc R . . . .
C00O C 0.6822(3) 0.2187(4) 0.7779(2) 0.0227(8) Uani 1 1 d . . . . .
H00O H 0.724809 0.295054 0.777985 0.027 Uiso 1 1 calc R . . . .
C00P C 0.6742(3) -0.0120(4) 0.7840(2) 0.0209(7) Uani 1 1 d . . . . .
C00Q C 0.0106(3) 0.6515(3) 0.7524(2) 0.0208(7) Uani 1 1 d . . . . .
H00Q H -0.060234 0.672851 0.776532 0.025 Uiso 1 1 calc R . . . .
C00R C 0.4993(3) 0.4292(4) 0.8457(2) 0.0202(7) Uani 1 1 d . . . . .
C00S C 0.5592(3) -0.0067(4) 0.7786(2) 0.0213(7) Uani 1 1 d . . . . .
H00S H 0.516837 -0.083201 0.778589 0.026 Uiso 1 1 calc R . . . .
C00T C 0.4550(3) 0.3467(4) 0.9150(2) 0.0220(8) Uani 1 1 d . . . . .
H00A H 0.383036 0.309275 0.892087 0.026 Uiso 1 1 calc R . . . .
H00B H 0.507220 0.275280 0.929523 0.026 Uiso 1 1 calc R . . . .
C00U C -0.0864(3) 0.6607(4) 0.5996(2) 0.0249(8) Uani 1 1 d . . . . .
H00D H -0.151907 0.696252 0.624055 0.030 Uiso 1 1 calc R . . . .
H00E H -0.039254 0.733519 0.585566 0.030 Uiso 1 1 calc R . . . .
C00V C 0.0693(3) 0.7774(3) 0.7395(2) 0.0205(7) Uani 1 1 d . . . . .
C00W C 0.7354(3) 0.1005(4) 0.7840(2) 0.0244(8) Uani 1 1 d . . . . .
H00W H 0.813978 0.096720 0.788134 0.029 Uiso 1 1 calc R . . . .
C00X C 0.1825(3) 0.7841(4) 0.7314(3) 0.0264(8) Uani 1 1 d . . . . .
H00X H 0.225505 0.707973 0.735317 0.032 Uiso 1 1 calc R . . . .
C00Y C -0.0211(3) 0.5769(4) 0.6672(2) 0.0221(7) Uani 1 1 d . . . . .
C00Z C 0.4260(3) 0.5494(3) 0.8297(2) 0.0207(7) Uani 1 1 d . . . . .
H00Z H 0.459910 0.607081 0.788795 0.025 Uiso 1 1 calc R . . . .
C010 C 0.4392(3) 0.4213(4) 0.9965(2) 0.0257(8) Uani 1 1 d . . . . .
H01A H 0.405321 0.364442 1.036929 0.031 Uiso 1 1 calc R . . . .
H01B H 0.512553 0.448670 1.024003 0.031 Uiso 1 1 calc R . . . .
C011 C 0.2334(3) 0.9004(4) 0.7178(3) 0.0270(8) Uani 1 1 d . . . . .
H011 H 0.310650 0.903230 0.712542 0.032 Uiso 1 1 calc R . . . .
C012 C -0.0891(3) 0.4549(3) 0.6826(2) 0.0220(7) Uani 1 1 d . . . . .
H012 H -0.042798 0.396701 0.722259 0.026 Uiso 1 1 calc R . . . .
C013 C 0.0609(3) 0.3091(4) 0.9640(3) 0.0267(8) Uani 1 1 d . . . . .
C014 C 0.4127(3) 0.6224(4) 0.9110(2) 0.0261(8) Uani 1 1 d . . . . .
H01C H 0.362611 0.696102 0.897516 0.031 Uiso 1 1 calc R . . . .
H01D H 0.485750 0.656472 0.934601 0.031 Uiso 1 1 calc R . . . .
N015 N 0.1605(3) 0.6286(5) 0.5242(3) 0.0539(13) Uani 1 1 d . . . . .
C016 C -0.1251(3) 0.5894(4) 0.5177(2) 0.0279(8) Uani 1 1 d . . . . .
H01S H -0.059730 0.565322 0.488395 0.033 Uiso 1 1 calc R . . . .
H01T H -0.171958 0.646973 0.479209 0.033 Uiso 1 1 calc R . . . .
C017 C -0.0275(4) 0.2282(4) 0.9163(3) 0.0331(9) Uani 1 1 d . . . . .
H01U H -0.094043 0.280147 0.901694 0.050 Uiso 1 1 calc GR . . . .
H01V H -0.045497 0.156203 0.952408 0.050 Uiso 1 1 calc GR . . . .
H01W H -0.000658 0.195462 0.863778 0.050 Uiso 1 1 calc GR . . . .
C018 C 0.3659(3) 0.5388(4) 0.9784(3) 0.0276(8) Uani 1 1 d . . . . .
H01E H 0.362710 0.588507 1.031765 0.033 Uiso 1 1 calc R . . . .
H01F H 0.289636 0.511661 0.957653 0.033 Uiso 1 1 calc R . . . .
C019 C 0.1718(3) 1.2402(4) 0.6948(3) 0.0307(9) Uani 1 1 d . . . . .
H01X H 0.107298 1.235331 0.651887 0.046 Uiso 1 1 calc GR . . . .
H01Y H 0.221216 1.308766 0.679361 0.046 Uiso 1 1 calc GR . . . .
H H 0.147154 1.258384 0.750992 0.046 Uiso 1 1 calc GR . . . .
C01A C 0.4843(3) 0.6448(4) 0.5166(3) 0.0307(9) Uani 1 1 d . . . . .
C01B C -0.1236(3) 0.3838(4) 0.5996(3) 0.0284(8) Uani 1 1 d . . . . .
H01Z H -0.168539 0.308183 0.611860 0.034 Uiso 1 1 calc R . . . .
HA H -0.056511 0.352874 0.574986 0.034 Uiso 1 1 calc R . . . .
C01C C 0.4076(4) 0.5715(5) 0.4522(3) 0.0367(10) Uani 1 1 d . . . . .
H01G H 0.449155 0.503589 0.426747 0.055 Uiso 1 1 calc GR . . . .
H01H H 0.376337 0.629969 0.407251 0.055 Uiso 1 1 calc GR . . . .
H01I H 0.347502 0.533546 0.480918 0.055 Uiso 1 1 calc GR . . . .
C01D C -0.1907(3) 0.4692(4) 0.5343(3) 0.0309(9) Uani 1 1 d . . . . .
H01 H -0.208195 0.421653 0.480092 0.037 Uiso 1 1 calc R . . . .
HB H -0.261408 0.493424 0.556234 0.037 Uiso 1 1 calc R . . . .
C01E C 0.6763(4) -0.2401(4) 0.7857(3) 0.0347(10) Uani 1 1 d . . . . .
H01J H 0.624289 -0.242694 0.733703 0.052 Uiso 1 1 calc GR . . . .
H01K H 0.635222 -0.247636 0.836017 0.052 Uiso 1 1 calc GR . . . .
H01L H 0.728877 -0.311186 0.785075 0.052 Uiso 1 1 calc GR . . . .
C01F C 0.4279(4) 0.7507(4) 0.5604(3) 0.0361(10) Uani 1 1 d . . . . .
H01M H 0.363609 0.716116 0.585648 0.054 Uiso 1 1 calc GR . . . .
H01N H 0.403312 0.816918 0.518460 0.054 Uiso 1 1 calc GR . . . .
H01O H 0.479921 0.788019 0.605474 0.054 Uiso 1 1 calc GR . . . .
C01G C 0.0233(4) 0.3652(5) 1.0446(3) 0.0362(10) Uani 1 1 d . . . . .
H0AA H 0.082465 0.418715 1.073036 0.054 Uiso 1 1 calc GR . . . .
HC H 0.006108 0.295842 1.083105 0.054 Uiso 1 1 calc GR . . . .
HD H -0.043052 0.417472 1.030092 0.054 Uiso 1 1 calc GR . . . .
C01H C 0.1677(4) 0.2318(5) 0.9834(3) 0.0421(12) Uani 1 1 d . . . . .
H1AA H 0.192273 0.200165 0.929767 0.063 Uiso 1 1 calc GR . . . .
HE H 0.153860 0.159163 1.020277 0.063 Uiso 1 1 calc GR . . . .
HF H 0.225325 0.286624 1.012560 0.063 Uiso 1 1 calc GR . . . .
C01I C 0.5830(4) 0.6958(5) 0.4745(3) 0.0440(12) Uani 1 1 d . . . . .
H01P H 0.635442 0.736665 0.517780 0.066 Uiso 1 1 calc GR . . . .
H01Q H 0.557280 0.758608 0.430551 0.066 Uiso 1 1 calc GR . . . .
H01R H 0.619792 0.624799 0.447996 0.066 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C00Z 1.441(4) . ?
O002 C012 1.424(4) . ?
O003 C00G 1.220(4) . ?
O004 C00I 1.227(4) . ?
O005 C00J 1.368(4) . ?
O005 C019 1.423(5) . ?
O006 C00I 1.340(4) . ?
O006 C01A 1.487(4) . ?
O007 C00P 1.365(5) . ?
O007 C01E 1.421(5) . ?
O008 C00G 1.346(5) . ?
O008 C013 1.479(4) . ?
N009 C00I 1.346(5) . ?
N009 C00L 1.465(4) . ?
N00A C00G 1.352(5) . ?
N00A C00Q 1.454(5) . ?
N00B N00D 1.236(5) . ?
N00B C00R 1.503(5) . ?
N00C N00E 1.232(5) . ?
N00C C00Y 1.501(5) . ?
N00D N00M 1.130(5) . ?
N00E N015 1.134(5) . ?
C00F C00H 1.395(5) . ?
C00F C00L 1.515(5) . ?
C00F C00O 1.403(5) . ?
C00H C00S 1.388(5) . ?
C00J C00K 1.382(5) . ?
C00J C011 1.394(5) . ?
C00K C00N 1.396(5) . ?
C00L C00R 1.561(5) . ?
C00N C00V 1.388(5) . ?
C00O C00W 1.392(5) . ?
C00P C00S 1.391(5) . ?
C00P C00W 1.390(5) . ?
C00Q C00V 1.519(5) . ?
C00Q C00Y 1.563(5) . ?
C00R C00T 1.529(5) . ?
C00R C00Z 1.544(5) . ?
C00T C010 1.527(5) . ?
C00U C00Y 1.532(5) . ?
C00U C016 1.518(6) . ?
C00V C00X 1.394(5) . ?
C00X C011 1.389(6) . ?
C00Y C012 1.552(5) . ?
C00Z C014 1.511(5) . ?
C010 C018 1.526(6) . ?
C012 C01B 1.522(5) . ?
C013 C017 1.503(6) . ?
C013 C01G 1.509(6) . ?
C013 C01H 1.530(6) . ?
C014 C018 1.528(5) . ?
C016 C01D 1.524(6) . ?
C01A C01C 1.510(7) . ?
C01A C01F 1.504(6) . ?
C01A C01I 1.523(6) . ?
C01B C01D 1.530(6) . ?

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
C00J O005 C019 117.9(3) . . ?
C00I O006 C01A 120.3(3) . . ?
C00P O007 C01E 117.6(3) . . ?
C00G O008 C013 121.2(3) . . ?
C00I N009 C00L 121.6(3) . . ?
C00G N00A C00Q 121.4(3) . . ?
N00D N00B C00R 116.1(3) . . ?
N00E N00C C00Y 115.6(3) . . ?
N00M N00D N00B 173.8(4) . . ?
N015 N00E N00C 173.8(4) . . ?
C00H C00F C00L 119.9(3) . . ?
C00H C00F C00O 117.8(3) . . ?
C00O C00F C00L 122.3(3) . . ?
O003 C00G O008 125.1(3) . . ?
O003 C00G N00A 124.9(3) . . ?
O008 C00G N00A 110.0(3) . . ?
C00S C00H C00F 122.1(3) . . ?
O004 C00I O006 125.0(3) . . ?
O004 C00I N009 124.7(3) . . ?
O006 C00I N009 110.3(3) . . ?
O005 C00J C00K 125.3(3) . . ?
O005 C00J C011 115.1(3) . . ?
C00K C00J C011 119.6(3) . . ?
C00J C00K C00N 119.8(3) . . ?
N009 C00L C00F 111.1(3) . . ?
N009 C00L C00R 111.1(3) . . ?
C00F C00L C00R 114.7(3) . . ?
C00V C00N C00K 121.4(3) . . ?
C00W C00O C00F 120.5(3) . . ?
O007 C00P C00S 124.7(3) . . ?
O007 C00P C00W 115.4(3) . . ?
C00W C00P C00S 119.9(3) . . ?
N00A C00Q C00V 112.0(3) . . ?
N00A C00Q C00Y 110.5(3) . . ?
C00V C00Q C00Y 113.2(3) . . ?
N00B C00R C00L 107.1(3) . . ?
N00B C00R C00T 113.2(3) . . ?
N00B C00R C00Z 104.5(3) . . ?
C00T C00R C00L 111.4(3) . . ?
C00T C00R C00Z 109.6(3) . . ?
C00Z C00R C00L 110.7(3) . . ?
C00H C00S C00P 119.2(3) . . ?
C010 C00T C00R 113.2(3) . . ?
C016 C00U C00Y 113.5(3) . . ?
C00N C00V C00Q 119.5(3) . . ?
C00N C00V C00X 118.1(3) . . ?
C00X C00V C00Q 122.4(3) . . ?
C00P C00W C00O 120.5(3) . . ?
C011 C00X C00V 121.1(4) . . ?
N00C C00Y C00Q 106.3(3) . . ?
N00C C00Y C00U 113.4(3) . . ?
N00C C00Y C012 104.3(3) . . ?
C00U C00Y C00Q 111.9(3) . . ?
C00U C00Y C012 109.4(3) . . ?
C012 C00Y C00Q 111.3(3) . . ?
O001 C00Z C00R 109.2(3) . . ?
O001 C00Z C014 107.9(3) . . ?
C014 C00Z C00R 112.5(3) . . ?
C018 C010 C00T 112.1(3) . . ?
C00X C011 C00J 120.1(4) . . ?
O002 C012 C00Y 110.3(3) . . ?
O002 C012 C01B 108.1(3) . . ?
C01B C012 C00Y 111.7(3) . . ?
O008 C013 C017 110.8(3) . . ?
O008 C013 C01G 110.2(3) . . ?
O008 C013 C01H 101.9(3) . . ?
C017 C013 C01G 112.0(3) . . ?
C017 C013 C01H 110.4(4) . . ?
C01G C013 C01H 111.1(4) . . ?
C00Z C014 C018 112.2(3) . . ?
C00U C016 C01D 112.4(3) . . ?
C010 C018 C014 109.7(3) . . ?
O006 C01A C01C 110.5(3) . . ?
O006 C01A C01F 109.7(3) . . ?
O006 C01A C01I 101.3(3) . . ?
C01C C01A C01I 110.1(4) . . ?
C01F C01A C01C 113.6(4) . . ?
C01F C01A C01I 110.9(4) . . ?
C012 C01B C01D 111.7(3) . . ?
C016 C01D C01B 110.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_yxq312_0m
_database_code_depnum_ccdc_archive 'CCDC 1968655'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2019-11-28 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_audit_creation_date             2019-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        .
_chemical_formula_moiety         'C19 H28 N2 O3'
_chemical_formula_sum            'C19 H28 N2 O3'
_chemical_formula_weight         332.43
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.8816(13)
_cell_length_b                   11.0838(13)
_cell_length_c                   15.2893(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1844.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    149.8
_cell_measurement_theta_max      79.23
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_preparation       .
_exptl_crystal_recrystallization_method .
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.353
_diffrn_reflns_theta_min         2.890
_diffrn_ambient_temperature      149.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                3428
_reflns_number_total             3970
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 1328 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.13(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0930P)²+1.0576P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1718
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00F,H00G), C00G(H00H,H00I), C00J(H00K,H00L), C00K(H00M,H00N)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), C00A(H00C), C00B(H00D), C00E(H00E), C00I(H00J)
2.d Idealised Me refined as rotating group:
 C00L(H00O,H00P,H00Q), C00M(H00R,H00S,H00T), C00N(H00U,H00V,H00W), C00O(H00X,
 H00Y,H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.1197(2) 0.3652(2) 0.24708(19) 0.0335(6) Uani 1 1 d . . . . .
O002 O 0.3020(2) 0.2627(2) 0.24837(19) 0.0331(6) Uani 1 1 d . . . . .
N003 N 0.3051(2) 0.4611(2) 0.2420(2) 0.0263(6) Uani 1 1 d . . . . .
H003 H 0.3852 0.4516 0.2464 0.032 Uiso 1 1 calc R . . . .
N004 N 0.4481(3) 0.6402(3) 0.1598(2) 0.0320(7) Uani 1 1 d . . . . .
H00A H 0.491(5) 0.613(4) 0.122(3) 0.038 Uiso 1 1 d R . . . .
H00B H 0.466(4) 0.717(5) 0.182(3) 0.038 Uiso 1 1 d R . . . .
C005 C 0.2315(3) 0.3634(3) 0.2458(2) 0.0249(6) Uani 1 1 d . . . . .
C006 C 0.2553(3) 0.5821(3) 0.2308(2) 0.0248(7) Uani 1 1 d . . . . .
H006 H 0.1651 0.5741 0.2196 0.030 Uiso 1 1 calc R . . . .
C007 C 0.2715(3) 0.6615(3) 0.3108(2) 0.0270(7) Uani 1 1 d . . . . .
C008 C 0.3146(3) 0.6383(3) 0.1475(2) 0.0238(6) Uani 1 1 d . . . . .
O009 O 0.3595(5) 0.5010(5) 0.0328(3) 0.0845(15) Uani 1 1 d . . . . .
C00A C 0.3845(4) 0.6775(3) 0.3528(2) 0.0333(8) Uani 1 1 d . . . . .
H00C H 0.4540 0.6323 0.3342 0.040 Uiso 1 1 calc R . . . .
C00B C 0.1705(4) 0.7265(3) 0.3423(2) 0.0333(8) Uani 1 1 d . . . . .
H00D H 0.0921 0.7151 0.3163 0.040 Uiso 1 1 calc R . . . .
C00C C 0.2843(4) 0.5575(3) 0.0696(2) 0.0324(8) Uani 1 1 d . . . . .
C00D C 0.2488(3) 0.1439(3) 0.2652(2) 0.0290(7) Uani 1 1 d . . . . .
C00E C 0.3958(4) 0.7590(4) 0.4215(2) 0.0419(9) Uani 1 1 d . . . . .
H00E H 0.4734 0.7684 0.4491 0.050 Uiso 1 1 calc R . . . .
C00F C 0.2618(3) 0.7641(3) 0.1275(2) 0.0296(7) Uani 1 1 d . . . . .
H00F H 0.2734 0.8161 0.1795 0.036 Uiso 1 1 calc R . . . .
H00G H 0.3091 0.8002 0.0788 0.036 Uiso 1 1 calc R . . . .
C00G C 0.1261(4) 0.7636(4) 0.1032(3) 0.0402(9) Uani 1 1 d . . . . .
H00H H 0.0771 0.7348 0.1536 0.048 Uiso 1 1 calc R . . . .
H00I H 0.0995 0.8468 0.0893 0.048 Uiso 1 1 calc R . . . .
C00H C 0.2972(5) 0.8269(3) 0.4507(2) 0.0427(10) Uani 1 1 d . . . . .
C00I C 0.1835(4) 0.8077(3) 0.4113(3) 0.0393(9) Uani 1 1 d . . . . .
H00J H 0.1136 0.8506 0.4317 0.047 Uiso 1 1 calc R . . . .
C00J C 0.1514(4) 0.5550(4) 0.0419(3) 0.0440(10) Uani 1 1 d . . . . .
H00K H 0.1015 0.5164 0.0883 0.053 Uiso 1 1 calc R . . . .
H00L H 0.1430 0.5060 -0.0120 0.053 Uiso 1 1 calc R . . . .
C00K C 0.1031(4) 0.6822(4) 0.0248(3) 0.0480(11) Uani 1 1 d . . . . .
H00M H 0.1445 0.7163 -0.0273 0.058 Uiso 1 1 calc R . . . .
H00N H 0.0138 0.6787 0.0126 0.058 Uiso 1 1 calc R . . . .
C00L C 0.3612(4) 0.0630(3) 0.2679(3) 0.0400(9) Uani 1 1 d . . . . .
H00O H 0.4008 0.0624 0.2104 0.060 Uiso 1 1 calc GR . . . .
H00P H 0.3363 -0.0192 0.2835 0.060 Uiso 1 1 calc GR . . . .
H00Q H 0.4192 0.0936 0.3117 0.060 Uiso 1 1 calc GR . . . .
C00M C 0.1868(6) 0.1448(4) 0.3542(4) 0.0605(14) Uani 1 1 d . . . . .
H00R H 0.2468 0.1673 0.3991 0.091 Uiso 1 1 calc GR . . . .
H00S H 0.1542 0.0643 0.3670 0.091 Uiso 1 1 calc GR . . . .
H00T H 0.1194 0.2034 0.3539 0.091 Uiso 1 1 calc GR . . . .
C00N C 0.3117(6) 0.9199(4) 0.5221(3) 0.0618(15) Uani 1 1 d . . . . .
H00U H 0.3831 0.8994 0.5583 0.093 Uiso 1 1 calc GR . . . .
H00V H 0.2377 0.9209 0.5586 0.093 Uiso 1 1 calc GR . . . .
H00W H 0.3238 0.9996 0.4958 0.093 Uiso 1 1 calc GR . . . .
C00O C 0.1635(5) 0.1058(4) 0.1938(4) 0.0599(15) Uani 1 1 d . . . . .
H00X H 0.0909 0.1582 0.1938 0.090 Uiso 1 1 calc GR . . . .
H00Y H 0.1380 0.0220 0.2034 0.090 Uiso 1 1 calc GR . . . .
H H 0.2055 0.1122 0.1373 0.090 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C005 1.217(4) . ?
O002 C005 1.355(4) . ?
O002 C00D 1.461(4) . ?
N003 H003 0.8800 . ?
N003 C005 1.348(4) . ?
N003 C006 1.457(4) . ?
N004 H00A 0.81(5) . ?
N004 H00B 0.94(5) . ?
N004 C008 1.465(4) . ?
C006 H006 1.0000 . ?
C006 C007 1.517(5) . ?
C006 C008 1.557(4) . ?
C007 C00A 1.398(5) . ?
C007 C00B 1.400(5) . ?
C008 C00C 1.527(5) . ?
C008 C00F 1.539(5) . ?
O009 C00C 1.174(5) . ?
C00A H00C 0.9500 . ?
C00A C00E 1.391(5) . ?
C00B H00D 0.9500 . ?
C00B C00I 1.393(6) . ?
C00C C00J 1.507(6) . ?
C00D C00L 1.517(5) . ?
C00D C00M 1.519(6) . ?
C00D C00O 1.495(6) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.385(6) . ?
C00F H00F 0.9900 . ?
C00F H00G 0.9900 . ?
C00F C00G 1.523(6) . ?
C00G H00H 0.9900 . ?
C00G H00I 0.9900 . ?
C00G C00K 1.522(7) . ?
C00H C00I 1.393(7) . ?
C00H C00N 1.509(6) . ?
C00I H00J 0.9500 . ?
C00J H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00J C00K 1.528(6) . ?
C00K H00M 0.9900 . ?
C00K H00N 0.9900 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00M H00R 0.9800 . ?
C00M H00S 0.9800 . ?
C00M H00T 0.9800 . ?
C00N H00U 0.9800 . ?
C00N H00V 0.9800 . ?
C00N H00W 0.9800 . ?
C00O H00X 0.9800 . ?
C00O H00Y 0.9800 . ?
C00O H 0.9800 . ?

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
C005 O002 C00D 121.6(2) . . ?
C005 N003 H003 119.2 . . ?
C005 N003 C006 121.5(3) . . ?
C006 N003 H003 119.2 . . ?
H00A N004 H00B 118(4) . . ?
C008 N004 H00A 119(3) . . ?
C008 N004 H00B 105(3) . . ?
O001 C005 O002 125.3(3) . . ?
O001 C005 N003 125.6(3) . . ?
N003 C005 O002 109.1(3) . . ?
N003 C006 H006 107.7 . . ?
N003 C006 C007 113.3(3) . . ?
N003 C006 C008 108.0(3) . . ?
C007 C006 H006 107.7 . . ?
C007 C006 C008 112.3(2) . . ?
C008 C006 H006 107.7 . . ?
C00A C007 C006 123.1(3) . . ?
C00A C007 C00B 117.9(3) . . ?
C00B C007 C006 119.0(3) . . ?
N004 C008 C006 108.2(3) . . ?
N004 C008 C00C 108.9(3) . . ?
N004 C008 C00F 112.5(3) . . ?
C00C C008 C006 108.3(3) . . ?
C00C C008 C00F 107.2(3) . . ?
C00F C008 C006 111.7(3) . . ?
C007 C00A H00C 119.8 . . ?
C00E C00A C007 120.5(4) . . ?
C00E C00A H00C 119.8 . . ?
C007 C00B H00D 119.6 . . ?
C00I C00B C007 120.9(4) . . ?
C00I C00B H00D 119.6 . . ?
O009 C00C C008 122.4(4) . . ?
O009 C00C C00J 121.6(4) . . ?
C00J C00C C008 116.0(3) . . ?
O002 C00D C00L 102.6(3) . . ?
O002 C00D C00M 109.1(3) . . ?
O002 C00D C00O 111.8(3) . . ?
C00L C00D C00M 109.7(4) . . ?
C00O C00D C00L 110.8(3) . . ?
C00O C00D C00M 112.4(4) . . ?
C00A C00E H00E 119.1 . . ?
C00H C00E C00A 121.9(4) . . ?
C00H C00E H00E 119.1 . . ?
C008 C00F H00F 108.7 . . ?
C008 C00F H00G 108.7 . . ?
H00F C00F H00G 107.6 . . ?
C00G C00F C008 114.0(3) . . ?
C00G C00F H00F 108.7 . . ?
C00G C00F H00G 108.7 . . ?
C00F C00G H00H 109.5 . . ?
C00F C00G H00I 109.5 . . ?
H00H C00G H00I 108.1 . . ?
C00K C00G C00F 110.8(3) . . ?
C00K C00G H00H 109.5 . . ?
C00K C00G H00I 109.5 . . ?
C00E C00H C00I 117.7(4) . . ?
C00E C00H C00N 121.5(5) . . ?
C00I C00H C00N 120.7(4) . . ?
C00B C00I H00J 119.4 . . ?
C00H C00I C00B 121.1(4) . . ?
C00H C00I H00J 119.4 . . ?
C00C C00J H00K 109.4 . . ?
C00C C00J H00L 109.4 . . ?
C00C C00J C00K 111.2(3) . . ?
H00K C00J H00L 108.0 . . ?
C00K C00J H00K 109.4 . . ?
C00K C00J H00L 109.4 . . ?
C00G C00K C00J 110.8(3) . . ?
C00G C00K H00M 109.5 . . ?
C00G C00K H00N 109.5 . . ?
C00J C00K H00M 109.5 . . ?
C00J C00K H00N 109.5 . . ?
H00M C00K H00N 108.1 . . ?
C00D C00L H00O 109.5 . . ?
C00D C00L H00P 109.5 . . ?
C00D C00L H00Q 109.5 . . ?
H00O C00L H00P 109.5 . . ?
H00O C00L H00Q 109.5 . . ?
H00P C00L H00Q 109.5 . . ?
C00D C00M H00R 109.5 . . ?
C00D C00M H00S 109.5 . . ?
C00D C00M H00T 109.5 . . ?
H00R C00M H00S 109.5 . . ?
H00R C00M H00T 109.5 . . ?
H00S C00M H00T 109.5 . . ?
C00H C00N H00U 109.5 . . ?
C00H C00N H00V 109.5 . . ?
C00H C00N H00W 109.5 . . ?
H00U C00N H00V 109.5 . . ?
H00U C00N H00W 109.5 . . ?
H00V C00N H00W 109.5 . . ?
C00D C00O H00X 109.5 . . ?
C00D C00O H00Y 109.5 . . ?
C00D C00O H 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
H00X C00O H 109.5 . . ?
H00Y C00O H 109.5 . . ?

_olex2_exptl_crystal_mounting_method .
_olex2_submission_special_instructions 'No special instructions were received'
