# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_mo_zm_c170_0m
_database_code_depnum_ccdc_archive 'CCDC 2060393'
loop_
_audit_author_name
_audit_author_address
'Min Zhang'
;Sichuan University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H9 I O'
_chemical_formula_sum            'C17 H9 I O'
_chemical_formula_weight         356.14
_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 0.0033 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'
I I -0.4742 1.8119 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.4705(11)
_cell_length_b                   10.9280(9)
_cell_length_c                   20.3001(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.719(4)
_cell_angle_gamma                90
_cell_volume                     2544.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5874
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.076
_cell_measurement_theta_min      2.755
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1584 before and 0.1061 after correction. The Ratio of minimum to maximum transmission is 0.6786. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         2.007
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2104
_reflns_number_total             3061
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J)
;
_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
I001 I 0.30706(2) 0.10185(3) 0.76040(2) 0.05480(15) Uani 1 1 d . . . . .
O002 O 0.2124(3) 0.4951(3) 0.59404(15) 0.0578(8) Uani 1 1 d . . . . .
C003 C 0.4028(3) 0.2513(3) 0.54002(18) 0.0348(8) Uani 1 1 d . . . . .
C004 C 0.3913(3) 0.4140(3) 0.4545(2) 0.0370(8) Uani 1 1 d . . . . .
C005 C 0.3282(3) 0.3185(3) 0.58101(17) 0.0338(8) Uani 1 1 d . . . . .
C006 C 0.3181(3) 0.4845(3) 0.49495(18) 0.0366(8) Uani 1 1 d . . . . .
C007 C 0.3450(3) 0.1676(4) 0.66608(18) 0.0412(9) Uani 1 1 d . . . . .
C008 C 0.4316(3) 0.2966(3) 0.47442(18) 0.0369(8) Uani 1 1 d . . . . .
C009 C 0.4207(4) 0.1007(3) 0.6268(2) 0.0445(10) Uani 1 1 d . . . . .
H009 H 0.4528 0.0280 0.6425 0.053 Uiso 1 1 calc R . . . .
C00A C 0.2998(3) 0.2759(3) 0.64372(19) 0.0398(9) Uani 1 1 d . . . . .
H00A H 0.2502 0.3212 0.6702 0.048 Uiso 1 1 calc R . . . .
C00B C 0.4478(3) 0.1414(4) 0.5655(2) 0.0414(9) Uani 1 1 d . . . . .
H00B H 0.4976 0.0949 0.5397 0.050 Uiso 1 1 calc R . . . .
C00C C 0.2801(3) 0.4380(4) 0.5594(2) 0.0401(9) Uani 1 1 d . . . . .
C00D C 0.4238(3) 0.4615(4) 0.3920(2) 0.0446(9) Uani 1 1 d . . . . .
C00E C 0.2797(4) 0.5977(3) 0.4742(2) 0.0473(10) Uani 1 1 d . . . . .
H00E H 0.2305 0.6430 0.5008 0.057 Uiso 1 1 calc R . . . .
C00F C 0.3827(4) 0.5791(4) 0.3734(2) 0.0523(11) Uani 1 1 d . . . . .
H00F H 0.4035 0.6117 0.3330 0.063 Uiso 1 1 calc R . . . .
C00G C 0.4978(3) 0.2300(4) 0.4306(2) 0.0492(10) Uani 1 1 d . . . . .
H00G H 0.5225 0.1518 0.4422 0.059 Uiso 1 1 calc R . . . .
C00H C 0.4934(4) 0.3904(4) 0.3507(2) 0.0562(12) Uani 1 1 d . . . . .
H00H H 0.5160 0.4212 0.3101 0.067 Uiso 1 1 calc R . . . .
C00I C 0.3133(4) 0.6446(4) 0.4141(2) 0.0551(11) Uani 1 1 d . . . . .
H00I H 0.2881 0.7221 0.4014 0.066 Uiso 1 1 calc R . . . .
C00J C 0.5281(4) 0.2772(4) 0.3694(2) 0.0577(11) Uani 1 1 d . . . . .
H00J H 0.5728 0.2303 0.3410 0.069 Uiso 1 1 calc R . . . .


_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
I001 C007 2.096(4) . ?
O002 C00C 1.225(5) . ?
C003 C005 1.407(5) . ?
C003 C008 1.462(5) . ?
C003 C00B 1.404(5) . ?
C004 C006 1.411(5) . ?
C004 C008 1.421(5) . ?
C004 C00D 1.425(6) . ?
C005 C00A 1.398(5) . ?
C005 C00C 1.482(5) . ?
C006 C00C 1.475(5) . ?
C006 C00E 1.377(5) . ?
C007 C009 1.395(6) . ?
C007 C00A 1.366(5) . ?
C008 C00G 1.384(5) . ?
C009 H009 0.9300 . ?
C009 C00B 1.361(6) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9300 . ?
C00D C00F 1.418(6) . ?
C00D C00H 1.401(6) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.382(7) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.358(7) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.393(6) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.352(6) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?

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 C003 C008 120.5(3) . . ?
C00B C003 C005 116.9(3) . . ?
C00B C003 C008 122.6(3) . . ?
C006 C004 C008 121.4(4) . . ?
C006 C004 C00D 118.9(3) . . ?
C008 C004 C00D 119.7(4) . . ?
C003 C005 C00C 120.8(3) . . ?
C00A C005 C003 121.0(3) . . ?
C00A C005 C00C 118.2(3) . . ?
C004 C006 C00C 120.9(3) . . ?
C00E C006 C004 120.2(4) . . ?
C00E C006 C00C 119.0(4) . . ?
C009 C007 I001 118.7(3) . . ?
C00A C007 I001 121.2(3) . . ?
C00A C007 C009 120.0(4) . . ?
C004 C008 C003 119.2(3) . . ?
C00G C008 C003 122.7(4) . . ?
C00G C008 C004 118.1(4) . . ?
C007 C009 H009 119.9 . . ?
C00B C009 C007 120.1(3) . . ?
C00B C009 H009 119.9 . . ?
C005 C00A H00A 120.0 . . ?
C007 C00A C005 119.9(3) . . ?
C007 C00A H00A 120.0 . . ?
C003 C00B H00B 119.0 . . ?
C009 C00B C003 122.0(4) . . ?
C009 C00B H00B 119.0 . . ?
O002 C00C C005 121.1(4) . . ?
O002 C00C C006 122.0(4) . . ?
C006 C00C C005 117.0(3) . . ?
C00F C00D C004 118.5(4) . . ?
C00H C00D C004 119.2(4) . . ?
C00H C00D C00F 122.3(4) . . ?
C006 C00E H00E 119.6 . . ?
C006 C00E C00I 120.8(4) . . ?
C00I C00E H00E 119.6 . . ?
C00D C00F H00F 119.6 . . ?
C00I C00F C00D 120.8(4) . . ?
C00I C00F H00F 119.6 . . ?
C008 C00G H00G 119.2 . . ?
C008 C00G C00J 121.6(4) . . ?
C00J C00G H00G 119.2 . . ?
C00D C00H H00H 119.7 . . ?
C00J C00H C00D 120.5(4) . . ?
C00J C00H H00H 119.7 . . ?
C00E C00I H00I 119.6 . . ?
C00F C00I C00E 120.8(4) . . ?
C00F C00I H00I 119.6 . . ?
C00G C00J H00J 119.6 . . ?
C00H C00J C00G 120.9(4) . . ?
C00H C00J H00J 119.6 . . ?


_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_zm_c203_0ma
_database_code_depnum_ccdc_archive 'CCDC 2060396'
loop_
_audit_author_name
_audit_author_address
'Min Zhang'
;Sichuan University
China
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N O'
_chemical_formula_sum            'C28 H27 N O'
_chemical_formula_weight         393.50
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5840(4)
_cell_length_b                   6.02950(10)
_cell_length_c                   20.7379(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.5990(10)
_cell_angle_gamma                90
_cell_volume                     2160.56(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.295
_cell_measurement_theta_min      2.735
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1334 before and 0.0720 after correction. The Ratio of minimum to maximum transmission is 0.7995. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            67929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.430
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3196
_reflns_number_total             3978
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 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)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+0.2602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N002(H002), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00S(H00V), C00T(H00W)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00F,H00N), C00Q(H00P,H00Q,H00R), C00R(H00S,H00T,H00U), C00U(H00X,
 H00Y,H)
;
_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 0.51516(6) 1.10581(16) 0.21932(6) 0.0548(3) Uani 1 1 d . . . . .
N002 N 0.53962(6) 0.73980(18) 0.21552(6) 0.0433(3) Uani 1 1 d . . . . .
H002 H 0.5285 0.6094 0.2258 0.052 Uiso 1 1 calc R . . . .
C003 C 0.38607(7) 0.6311(2) 0.33022(7) 0.0370(3) Uani 1 1 d . . . . .
C004 C 0.40730(7) 0.6809(2) 0.27193(6) 0.0362(3) Uani 1 1 d . . . . .
C005 C 0.37198(7) 0.5524(2) 0.20981(7) 0.0386(3) Uani 1 1 d . . . . .
C006 C 0.46005(7) 0.8615(2) 0.27883(7) 0.0387(3) Uani 1 1 d . . . . .
C007 C 0.38578(7) 0.7352(2) 0.44969(7) 0.0407(3) Uani 1 1 d . . . . .
C008 C 0.41011(7) 0.7732(2) 0.38978(7) 0.0401(3) Uani 1 1 d . . . . .
C009 C 0.50499(7) 0.9126(2) 0.23298(7) 0.0410(3) Uani 1 1 d . . . . .
C00A C 0.37178(8) 0.6165(2) 0.14032(7) 0.0409(3) Uani 1 1 d . . . . .
C00B C 0.47995(8) 0.9961(2) 0.33573(7) 0.0455(3) Uani 1 1 d . . . . .
H00B H 0.5115 1.1181 0.3383 0.055 Uiso 1 1 calc R . . . .
C00C C 0.32770(8) 0.3711(2) 0.21138(7) 0.0446(3) Uani 1 1 d . . . . .
H00C H 0.3071 0.2842 0.1718 0.054 Uiso 1 1 calc R . . . .
C00D C 0.33875(8) 0.4440(2) 0.32731(7) 0.0425(3) Uani 1 1 d . . . . .
H00D H 0.3254 0.4104 0.3652 0.051 Uiso 1 1 calc R . . . .
C00E C 0.45432(8) 0.9562(2) 0.39026(7) 0.0459(3) Uani 1 1 d . . . . .
H00E H 0.4674 1.0548 0.4273 0.055 Uiso 1 1 calc R . . . .
C00F C 0.59551(8) 0.7557(2) 0.17993(8) 0.0468(3) Uani 1 1 d . . . . .
C00G C 0.31262(8) 0.3132(2) 0.27018(7) 0.0463(3) Uani 1 1 d . . . . .
H00G H 0.2847 0.1852 0.2703 0.056 Uiso 1 1 calc R . . . .
C00H C 0.34417(9) 0.8223(2) 0.11193(8) 0.0506(4) Uani 1 1 d . . . . .
H00H H 0.3312 0.9275 0.1386 0.061 Uiso 1 1 calc R . . . .
C00I C 0.39136(9) 0.4630(2) 0.09933(7) 0.0493(4) Uani 1 1 d . . . . .
H00I H 0.4100 0.3241 0.1173 0.059 Uiso 1 1 calc R . . . .
C00J C 0.40446(8) 0.5426(2) 0.48964(8) 0.0496(3) Uani 1 1 d . . . . .
H00J H 0.4314 0.4298 0.4777 0.060 Uiso 1 1 calc R . . . .
C00K C 0.34549(9) 0.8986(3) 0.46932(8) 0.0502(4) Uani 1 1 d . . . . .
H00K H 0.3323 1.0293 0.4438 0.060 Uiso 1 1 calc R . . . .
C00L C 0.38365(9) 0.5163(3) 0.54679(8) 0.0570(4) Uani 1 1 d . . . . .
H00L H 0.3971 0.3867 0.5728 0.068 Uiso 1 1 calc R . . . .
C00M C 0.32468(9) 0.8700(3) 0.52632(9) 0.0597(4) Uani 1 1 d . . . . .
H00M H 0.2975 0.9819 0.5383 0.072 Uiso 1 1 calc R . . . .
C00N C 0.34329(9) 0.6794(3) 0.56574(8) 0.0579(4) Uani 1 1 d . . . . .
C00O C 0.33567(10) 0.8730(3) 0.04437(8) 0.0625(4) Uani 1 1 d . . . . .
H00O H 0.3168 1.0112 0.0259 0.075 Uiso 1 1 calc R . . . .
C00P C 0.56057(11) 0.8781(3) 0.11119(9) 0.0631(4) Uani 1 1 d . . . . .
H00A H 0.5133 0.8068 0.0829 0.095 Uiso 1 1 calc GR . . . .
H00F H 0.5964 0.8758 0.0876 0.095 Uiso 1 1 calc GR . . . .
H00N H 0.5500 1.0289 0.1197 0.095 Uiso 1 1 calc GR . . . .
C00Q C 0.66840(9) 0.8723(3) 0.22770(10) 0.0643(5) Uani 1 1 d . . . . .
H00P H 0.6557 1.0203 0.2369 0.096 Uiso 1 1 calc GR . . . .
H00Q H 0.7057 0.8782 0.2058 0.096 Uiso 1 1 calc GR . . . .
H00R H 0.6897 0.7920 0.2705 0.096 Uiso 1 1 calc GR . . . .
C00R C 0.61458(11) 0.5179(3) 0.16689(10) 0.0624(4) Uani 1 1 d . . . . .
H00S H 0.6344 0.4392 0.2101 0.094 Uiso 1 1 calc GR . . . .
H00T H 0.6528 0.5189 0.1459 0.094 Uiso 1 1 calc GR . . . .
H00U H 0.5686 0.4458 0.1364 0.094 Uiso 1 1 calc GR . . . .
C00S C 0.38326(11) 0.5155(3) 0.03218(8) 0.0630(4) Uani 1 1 d . . . . .
H00V H 0.3969 0.4122 0.0054 0.076 Uiso 1 1 calc R . . . .
C00T C 0.35505(12) 0.7201(3) 0.00459(9) 0.0682(5) Uani 1 1 d . . . . .
H00W H 0.3492 0.7542 -0.0408 0.082 Uiso 1 1 calc R . . . .
C00U C 0.32016(14) 0.6493(5) 0.62777(10) 0.0933(7) Uani 1 1 d . . . . .
H00X H 0.3096 0.4955 0.6323 0.140 Uiso 1 1 calc GR . . . .
H00Y H 0.2746 0.7355 0.6215 0.140 Uiso 1 1 calc GR . . . .
H H 0.3616 0.6979 0.6689 0.140 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 C009 1.2298(16) . ?
N002 H002 0.8600 . ?
N002 C009 1.3424(17) . ?
N002 C00F 1.4824(16) . ?
C003 C004 1.4346(18) . ?
C003 C008 1.4330(18) . ?
C003 C00D 1.4180(18) . ?
C004 C005 1.4382(18) . ?
C004 C006 1.4364(17) . ?
C005 C00A 1.4907(19) . ?
C005 C00C 1.3756(19) . ?
C006 C009 1.5105(18) . ?
C006 C00B 1.3664(19) . ?
C007 C008 1.4880(18) . ?
C007 C00J 1.394(2) . ?
C007 C00K 1.3862(19) . ?
C008 C00E 1.3735(19) . ?
C00A C00H 1.3885(19) . ?
C00A C00I 1.3926(19) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.400(2) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.393(2) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.3556(19) . ?
C00E H00E 0.9300 . ?
C00F C00P 1.522(2) . ?
C00F C00Q 1.524(2) . ?
C00F C00R 1.525(2) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00O 1.385(2) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.381(2) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.384(2) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.383(2) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.379(2) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.378(3) . ?
C00N C00U 1.510(2) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.371(3) . ?
C00P H00A 0.9600 . ?
C00P H00F 0.9600 . ?
C00P H00N 0.9600 . ?
C00Q H00P 0.9600 . ?
C00Q H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00R H00S 0.9600 . ?
C00R H00T 0.9600 . ?
C00R H00U 0.9600 . ?
C00S H00V 0.9300 . ?
C00S C00T 1.380(3) . ?
C00T H00W 0.9300 . ?
C00U H00X 0.9600 . ?
C00U H00Y 0.9600 . ?
C00U H 0.9600 . ?

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
C009 N002 H002 117.4 . . ?
C009 N002 C00F 125.27(11) . . ?
C00F N002 H002 117.4 . . ?
C008 C003 C004 120.39(11) . . ?
C00D C003 C004 119.30(12) . . ?
C00D C003 C008 120.27(12) . . ?
C003 C004 C005 117.74(11) . . ?
C003 C004 C006 117.65(11) . . ?
C006 C004 C005 124.56(12) . . ?
C004 C005 C00A 124.34(11) . . ?
C00C C005 C004 119.12(12) . . ?
C00C C005 C00A 116.12(12) . . ?
C004 C006 C009 127.39(12) . . ?
C00B C006 C004 119.61(12) . . ?
C00B C006 C009 112.69(11) . . ?
C00J C007 C008 122.59(12) . . ?
C00K C007 C008 119.92(12) . . ?
C00K C007 C00J 117.44(13) . . ?
C003 C008 C007 122.24(11) . . ?
C00E C008 C003 118.85(12) . . ?
C00E C008 C007 118.85(12) . . ?
O001 C009 N002 122.93(12) . . ?
O001 C009 C006 120.38(12) . . ?
N002 C009 C006 116.25(11) . . ?
C00H C00A C005 120.71(12) . . ?
C00H C00A C00I 118.29(13) . . ?
C00I C00A C005 120.64(12) . . ?
C006 C00B H00B 119.0 . . ?
C006 C00B C00E 122.08(12) . . ?
C00E C00B H00B 119.0 . . ?
C005 C00C H00C 118.8 . . ?
C005 C00C C00G 122.34(13) . . ?
C00G C00C H00C 118.8 . . ?
C003 C00D H00D 119.4 . . ?
C00G C00D C003 121.13(12) . . ?
C00G C00D H00D 119.4 . . ?
C008 C00E C00B 120.84(13) . . ?
C008 C00E H00E 119.6 . . ?
C00B C00E H00E 119.6 . . ?
N002 C00F C00P 111.23(12) . . ?
N002 C00F C00Q 108.91(11) . . ?
N002 C00F C00R 106.20(11) . . ?
C00P C00F C00Q 110.82(13) . . ?
C00P C00F C00R 109.68(13) . . ?
C00Q C00F C00R 109.89(14) . . ?
C00C C00G H00G 120.1 . . ?
C00D C00G C00C 119.77(12) . . ?
C00D C00G H00G 120.1 . . ?
C00A C00H H00H 119.6 . . ?
C00O C00H C00A 120.85(15) . . ?
C00O C00H H00H 119.6 . . ?
C00A C00I H00I 119.8 . . ?
C00S C00I C00A 120.47(15) . . ?
C00S C00I H00I 119.8 . . ?
C007 C00J H00J 119.4 . . ?
C00L C00J C007 121.14(14) . . ?
C00L C00J H00J 119.4 . . ?
C007 C00K H00K 119.5 . . ?
C00M C00K C007 120.91(15) . . ?
C00M C00K H00K 119.5 . . ?
C00J C00L H00L 119.5 . . ?
C00N C00L C00J 120.99(15) . . ?
C00N C00L H00L 119.5 . . ?
C00K C00M H00M 119.2 . . ?
C00N C00M C00K 121.50(15) . . ?
C00N C00M H00M 119.2 . . ?
C00L C00N C00U 120.82(18) . . ?
C00M C00N C00L 118.02(14) . . ?
C00M C00N C00U 121.16(18) . . ?
C00H C00O H00O 119.9 . . ?
C00T C00O C00H 120.21(15) . . ?
C00T C00O H00O 119.9 . . ?
C00F C00P H00A 109.5 . . ?
C00F C00P H00F 109.5 . . ?
C00F C00P H00N 109.5 . . ?
H00A C00P H00F 109.5 . . ?
H00A C00P H00N 109.5 . . ?
H00F C00P H00N 109.5 . . ?
C00F C00Q H00P 109.5 . . ?
C00F C00Q H00Q 109.5 . . ?
C00F C00Q H00R 109.5 . . ?
H00P C00Q H00Q 109.5 . . ?
H00P C00Q H00R 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
C00F C00R H00S 109.5 . . ?
C00F C00R H00T 109.5 . . ?
C00F C00R H00U 109.5 . . ?
H00S C00R H00T 109.5 . . ?
H00S C00R H00U 109.5 . . ?
H00T C00R H00U 109.5 . . ?
C00I C00S H00V 119.8 . . ?
C00T C00S C00I 120.46(16) . . ?
C00T C00S H00V 119.8 . . ?
C00O C00T C00S 119.71(15) . . ?
C00O C00T H00W 120.1 . . ?
C00S C00T H00W 120.1 . . ?
C00N C00U H00X 109.5 . . ?
C00N C00U H00Y 109.5 . . ?
C00N C00U H 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
H00X C00U H 109.5 . . ?
H00Y C00U H 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
