# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_h19040201_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1995058'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-12-02
_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         'C20 H14 N4'
_chemical_formula_sum            'C20 H14 N4'
_chemical_formula_weight         310.35
_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'
N N 0.0061 0.0033 '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                   15.8604(11)
_cell_length_b                   11.0803(8)
_cell_length_c                   9.0716(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.900(2)
_cell_angle_gamma                90
_cell_volume                     1499.03(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4764
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1595 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.9380.
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    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11365
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_temperature      185.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                1269
_reflns_number_total             1528
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.073
_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)+(0.0493P)²+0.9304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1105
_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:
 C9(H9), C10(H10), C3(H3), C7(H7), C5(H5), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N2 N 0.25039(7) 0.40246(10) 0.71358(13) 0.0267(3) Uani 1 1 d . . . . .
N1 N 0.16528(8) 0.35079(12) 0.85386(15) 0.0370(3) Uani 1 1 d . . . . .
C6 C 0.43003(8) 0.50475(11) 0.56316(14) 0.0228(3) Uani 1 1 d . . . . .
C8 C 0.53892(8) 0.60899(11) 0.47393(14) 0.0232(3) Uani 1 1 d . . . . .
C9 C 0.57984(9) 0.71641(12) 0.44388(15) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.559697 0.792444 0.467177 0.032 Uiso 1 1 calc R . . . .
C10 C 0.64696(9) 0.71256(12) 0.38272(15) 0.0272(3) Uani 1 1 d . . . . .
H10 H 0.673328 0.785224 0.363622 0.033 Uiso 1 1 calc R . . . .
C3 C 0.18160(9) 0.48487(13) 0.67886(17) 0.0321(3) Uani 1 1 d . . . . .
H3 H 0.171859 0.551466 0.609086 0.038 Uiso 1 1 calc R . . . .
C7 C 0.46992(9) 0.61122(11) 0.53705(15) 0.0245(3) Uani 1 1 d . . . . .
H7 H 0.449792 0.686516 0.562664 0.029 Uiso 1 1 calc R . . . .
C4 C 0.32241(9) 0.40106(12) 0.65262(15) 0.0251(3) Uani 1 1 d . . . . .
C5 C 0.35975(8) 0.50608(12) 0.62814(14) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.339015 0.580743 0.654373 0.030 Uiso 1 1 calc R . . . .
C1 C 0.23719(9) 0.32450(13) 0.81940(16) 0.0318(3) Uani 1 1 d . . . . .
H1 H 0.275660 0.258411 0.863495 0.038 Uiso 1 1 calc R . . . .
C2 C 0.13052(10) 0.45109(14) 0.76520(19) 0.0381(4) Uani 1 1 d . . . . .
H2 H 0.077569 0.491603 0.764374 0.046 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
N2 C3 1.3746(18) . ?
N2 C4 1.4285(16) . ?
N2 C1 1.3595(17) . ?
N1 C1 1.3138(18) . ?
N1 C2 1.373(2) . ?
C6 C8 1.4342(17) 5_666 ?
C6 C7 1.3965(18) . ?
C6 C5 1.4275(17) . ?
C8 C9 1.4257(17) . ?
C8 C7 1.3973(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.3583(18) . ?
C10 H10 0.9500 . ?
C10 C4 1.4248(18) 5_666 ?
C3 H3 0.9500 . ?
C3 C2 1.3572(19) . ?
C7 H7 0.9500 . ?
C4 C5 1.3578(18) . ?
C5 H5 0.9500 . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?

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
C3 N2 C4 126.54(11) . . ?
C1 N2 C3 106.43(11) . . ?
C1 N2 C4 127.02(12) . . ?
C1 N1 C2 104.37(12) . . ?
C7 C6 C8 119.41(12) . 5_666 ?
C7 C6 C5 121.59(12) . . ?
C5 C6 C8 118.99(11) . 5_666 ?
C9 C8 C6 118.28(12) . 5_666 ?
C7 C8 C6 119.40(11) . 5_666 ?
C7 C8 C9 122.32(11) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.53(12) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C4 119.63(12) . 5_666 ?
C4 C10 H10 120.2 5_666 . ?
N2 C3 H3 127.2 . . ?
C2 C3 N2 105.53(13) . . ?
C2 C3 H3 127.2 . . ?
C6 C7 C8 121.18(11) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C10 C4 N2 118.40(11) 5_666 . ?
C5 C4 N2 120.32(11) . . ?
C5 C4 C10 121.29(12) . 5_666 ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.27(12) . . ?
C4 C5 H5 119.9 . . ?
N2 C1 H1 123.8 . . ?
N1 C1 N2 112.46(13) . . ?
N1 C1 H1 123.8 . . ?
N1 C2 H2 124.4 . . ?
C3 C2 N1 111.21(13) . . ?
C3 C2 H2 124.4 . . ?

_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_mo_h2020082306_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2026357'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_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         'C56 H64 N8, 4(F6 P)'
_chemical_formula_sum            'C56 H64 F24 N8 P4'
_chemical_formula_weight         1429.03
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8950(8)
_cell_length_b                   12.0690(10)
_cell_length_c                   15.1617(15)
_cell_angle_alpha                103.060(3)
_cell_angle_beta                 94.575(3)
_cell_angle_gamma                103.138(3)
_cell_volume                     1529.2(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.944
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1179 before and 0.0402 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
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    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17745
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         2.581
_diffrn_ambient_temperature      180.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3703
_reflns_number_total             5369
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         5369
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0814
_refine_ls_restrained_S_all      1.104
_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)+(0.1019P)²+2.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F4A \\sim P1-F3B
 with sigma of 0.02
 P2B-F9B \\sim P2A-F9A
 with sigma of 0.02
 P2B-F8B \\sim P2A-F8A
 with sigma of 0.02
 P1-F2A \\sim P1-F2B
 with sigma of 0.02
 F9B-F12B \\sim F9A-F12A
 with sigma of 0.04
 P2B-F10B \\sim P2A-F10A
 with sigma of 0.02
 P2B-F12B \\sim P2A-F12A
 with sigma of 0.02
 F10B-F7B \\sim F10A-F7A
 with sigma of 0.04
 F8B-F12B \\sim F8A-F12A
 with sigma of 0.04
 P2B-F7B \\sim P2A-F7A
 with sigma of 0.02
 P1-F6A \\sim P1-F5B
 with sigma of 0.02
 P2B-F11B \\sim P2A-F11A
 with sigma of 0.02
 F9B-F11B \\sim F9A-F11A
 with sigma of 0.04
 P1-F3A \\sim P1-F6B
 with sigma of 0.02
 F8B-F11B \\sim F8A-F11A
 with sigma of 0.04
 F12B-F7B \\sim F12A-F7A
 with sigma of 0.04
 P1-F1A \\sim P1-F1B
 with sigma of 0.02
 F7B-F11B \\sim F7A-F11A
 with sigma of 0.04
 F9B-F10B \\sim F9A-F10A
 with sigma of 0.04
 P1-F5A \\sim P1-F4B
 with sigma of 0.02
 F9B-F7B \\sim F9A-F7A
 with sigma of 0.04
 F8B-F10B \\sim F8A-F10A
 with sigma of 0.04
 F8B-F7B \\sim F8A-F7A
 with sigma of 0.04
 F10B-F12B \\sim F10A-F12A
 with sigma of 0.04
 F10B-F11B \\sim F10A-F11A
 with sigma of 0.04
 F12B-F11B \\sim F12A-F11A
 with sigma of 0.04
 F9B-F8B \\sim F9A-F8A
 with sigma of 0.04
 N1-C24A \\sim N1-C24B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
P2B \\sim P2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 P2A, F9A, F8A, F10A, F12A, F7A, F11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2B, F9B, F8B, F10B, F12B, F7B, F11B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4B, P1, F5B, F4A, F6B, F3A, F3B, F2A, F6A, F1A, F1B, F2B, F5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27B, C26B, C25B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F2B)=Sof(F3B)=Sof(F5B)=Sof(F6B)=Sof(F1B)=Sof(F4B)=1-FVAR(1)
 Sof(F2A)=Sof(F4A)=Sof(F6A)=Sof(F3A)=Sof(F1A)=Sof(F5A)=FVAR(1)
 Fixed Sof: H19(0.7) H19A(0.3) N4B(0.7) C28A(0.7) H28A(0.7) H22A(0.7)
 H22B(0.7) H22C(0.3) H22D(0.3) C24A(0.7) H24A(0.7) H24B(0.7) C20B(0.7)
 H20A(0.7) H20B(0.7) C21B(0.7) H21A(0.7) H21B(0.7) C25A(0.7) H25A(0.7)
 H25B(0.7) C26B(0.3) H26A(0.3) H26B(0.3) C27A(0.7) H27A(0.7) H27B(0.7)
 H27C(0.7) P2B(0.5) F9B(0.5) F8B(0.5) F10B(0.5) F12B(0.5) F7B(0.5) F11B(0.5)
 P2A(0.5) F9A(0.5) F8A(0.5) F10A(0.5) F12A(0.5) F7A(0.5) F11A(0.5) C25B(0.3)
 H25C(0.3) H25D(0.3) C24B(0.3) H24C(0.3) H24D(0.3) C27B(0.3) H27D(0.3)
 H27E(0.3) H27F(0.3) C26A(0.7) H26C(0.7) H26D(0.7) C20A(0.3) H20C(0.3)
 H20D(0.3) C21A(0.3) H21C(0.3) H21D(0.3) N4A(0.3) C28B(0.3) H28B(0.3)
6.a Ternary CH refined with riding coordinates:
 C8(H8), C15(H15)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C22(H22C,H22D), C24A(H24A,H24B), C20B(H20A,H20B), C21B(H21A,
 H21B), C25A(H25A,H25B), C26B(H26A,H26B), C25B(H25C,H25D), C24B(H24C,H24D),
 C26A(H26C,H26D), C20A(H20C,H20D), C21A(H21C,H21D)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C10(H10), C13(H13), C5(H5), C12(H12), C3(H3), C1(H1),
 C18(H18), C19(H19), C19(H19A), C2(H2), C28A(H28A), C28B(H28B)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N2 N 0.4095(4) 0.8852(3) 0.3764(2) 0.0405(7) Uani 1 1 d . . . . .
C17 C 0.3889(4) 0.7243(3) 0.4502(2) 0.0363(8) Uani 1 1 d . . . . .
H17 H 0.282280 0.722710 0.453404 0.042(10) Uiso 1 1 calc R . . . .
C16 C 0.4564(4) 0.6488(3) 0.4868(2) 0.0334(8) Uani 1 1 d . . . . .
C6 C 0.6999(4) 0.7292(3) 0.4382(2) 0.0370(8) Uani 1 1 d . . . . .
H6 H 0.805906 0.730096 0.433297 0.045(11) Uiso 1 1 calc R . . . .
C14 C 0.4734(4) 0.5778(3) 0.6247(2) 0.0345(8) Uani 1 1 d . . . . .
C7 C 0.6130(4) 0.6509(3) 0.4807(2) 0.0333(8) Uani 1 1 d . . . . .
C8 C 0.6817(4) 0.5690(3) 0.5244(2) 0.0328(8) Uani 1 1 d . . . . .
H8 H 0.797904 0.596833 0.532225 0.034(9) Uiso 1 1 calc R . . . .
C9 C 0.6301(4) 0.5801(3) 0.6181(2) 0.0333(8) Uani 1 1 d . . . . .
C15 C 0.3691(4) 0.5647(3) 0.5365(2) 0.0330(8) Uani 1 1 d . . . . .
H15 H 0.272726 0.589375 0.552613 0.024(8) Uiso 1 1 calc R . . . .
N3 N 0.7910(4) 0.6357(3) 0.8612(2) 0.0554(10) Uani 1 1 d . . . . .
C10 C 0.7336(4) 0.5965(3) 0.6959(2) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.839687 0.596882 0.691818 0.046(11) Uiso 1 1 calc R . . . .
N1 N 0.3667(4) 1.0101(3) 0.3021(3) 0.0536(9) Uani 1 1 d D U . . .
C13 C 0.4225(5) 0.5918(3) 0.7097(2) 0.0401(9) Uani 1 1 d . . . . .
H13 H 0.315930 0.589050 0.714368 0.051(12) Uiso 1 1 calc R . . . .
C4 C 0.4786(4) 0.8018(3) 0.4089(2) 0.0369(8) Uani 1 1 d . . . . .
C5 C 0.6334(4) 0.8060(3) 0.4030(2) 0.0405(9) Uani 1 1 d . . . . .
H5 H 0.693661 0.860765 0.375134 0.057(12) Uiso 1 1 calc R . . . .
C11 C 0.6797(5) 0.6124(3) 0.7798(2) 0.0451(10) Uani 1 1 d . . . . .
C12 C 0.5256(5) 0.6097(3) 0.7876(3) 0.0457(10) Uani 1 1 d . . . . .
H12 H 0.490858 0.620120 0.845860 0.054(12) Uiso 1 1 calc R . . . .
C3 C 0.2959(6) 0.9336(4) 0.4131(3) 0.0592(12) Uani 1 1 d . . . . .
H3 H 0.245311 0.916106 0.462979 0.067(14) Uiso 1 1 calc R . . . .
C1 C 0.4512(5) 0.9341(4) 0.3092(3) 0.0515(11) Uani 1 1 d . . . . .
H1 H 0.528739 0.917536 0.272304 0.058(13) Uiso 1 1 calc R . . . .
C18 C 0.9476(5) 0.6862(4) 0.8722(3) 0.0579(12) Uani 1 1 d . . . . .
H18 H 1.004287 0.711940 0.826894 0.083(17) Uiso 1 1 calc R . . . .
C19 C 1.0073(6) 0.6929(5) 0.9579(3) 0.0665(13) Uani 1 1 d . . . . .
H19 H 1.109596 0.733826 0.987406 0.080 Uiso 0.7 1 calc R . P A 1
H19A H 1.109865 0.692498 0.980489 0.080 Uiso 0.3 1 calc R . P B 2
N4B N 0.8942(7) 0.6306(6) 0.9940(4) 0.0542(15) Uani 0.7 1 d . . P C 1
C2 C 0.2693(6) 1.0104(4) 0.3654(3) 0.0611(12) Uani 1 1 d . . . . .
H2 H 0.195352 1.056197 0.374727 0.077(15) Uiso 1 1 calc R . . . .
C23 C 1.0139(8) 0.6187(7) 1.2855(4) 0.106(2) Uani 1 1 d . . . . .
H23A H 0.969509 0.537419 1.249911 0.159 Uiso 1 1 calc GR . . . .
H23B H 1.006613 0.623675 1.350409 0.159 Uiso 1 1 calc GR . . . .
H23C H 1.123528 0.643548 1.277229 0.159 Uiso 1 1 calc GR . . . .
C28A C 0.7663(9) 0.5967(7) 0.9350(5) 0.0539(18) Uani 0.7 1 d . . P C 1
H28A H 0.669562 0.550690 0.943958 0.065 Uiso 0.7 1 calc R . P C 1
C22 C 0.9261(8) 0.6967(7) 1.2538(4) 0.101(2) Uani 1 1 d . . . . .
H22A H 0.951366 0.771561 1.301766 0.121 Uiso 0.7 1 calc R . P D 1
H22B H 0.813826 0.660065 1.251492 0.121 Uiso 0.7 1 calc R . P D 1
H22C H 0.980627 0.781098 1.275828 0.121 Uiso 0.3 1 calc R . P E 2
H22D H 0.817998 0.682985 1.268568 0.121 Uiso 0.3 1 calc R . P E 2
C24A C 0.379(2) 1.0782(10) 0.2304(8) 0.069(3) Uani 0.7 1 d D U P F 1
H24A H 0.361915 1.156762 0.256523 0.082 Uiso 0.7 1 calc R . P F 1
H24B H 0.485121 1.089886 0.213418 0.082 Uiso 0.7 1 calc R . P F 1
C20B C 0.9049(9) 0.6121(7) 1.0881(5) 0.0628(18) Uani 0.7 1 d . . P C 1
H20A H 0.984721 0.568311 1.095345 0.08(2) Uiso 0.7 1 calc R . P C 1
H20B H 0.803615 0.563753 1.096269 0.07(2) Uiso 0.7 1 calc R . P C 1
C21B C 0.9474(11) 0.7281(9) 1.1619(5) 0.063(2) Uani 0.7 1 d . . P C 1
H21A H 0.878477 0.778607 1.150142 0.08(3) Uiso 0.7 1 calc R . P C 1
H21B H 1.056739 0.770935 1.162529 0.12(3) Uiso 0.7 1 calc R . P C 1
C25A C 0.2656(19) 1.0201(14) 0.1477(8) 0.107(5) Uani 0.7 1 d . U P F 1
H25A H 0.159598 1.021239 0.162825 0.13(4) Uiso 0.7 1 calc R . P F 1
H25B H 0.269185 0.936869 0.128180 0.20(7) Uiso 0.7 1 calc R . P F 1
C26B C 0.244(3) 1.023(2) 0.110(2) 0.096(6) Uani 0.3 1 d . U P F 2
H26A H 0.186191 1.084826 0.119670 0.115 Uiso 0.3 1 calc R . P F 2
H26B H 0.186314 0.953896 0.129102 0.115 Uiso 0.3 1 calc R . P F 2
P1 P 0.12310(14) 0.84294(11) 0.65626(9) 0.0592(4) Uani 1 1 d D U . . .
F2A F 0.2855(9) 0.8643(10) 0.6185(8) 0.0728(19) Uani 0.647(10) 1 d D U P G 1
F4A F 0.0736(8) 0.7146(6) 0.5976(9) 0.140(4) Uani 0.647(10) 1 d D U P G 1
C27A C 0.209(3) 1.0155(16) -0.0214(10) 0.194(11) Uani 0.7 1 d . U P F 1
H27A H 0.209792 1.072017 -0.058822 0.292 Uiso 0.7 1 calc GR . P F 1
H27B H 0.100796 0.978978 -0.015876 0.292 Uiso 0.7 1 calc GR . P F 1
H27C H 0.258473 0.954689 -0.050363 0.292 Uiso 0.7 1 calc GR . P F 1
F6A F 0.1764(7) 0.9758(5) 0.7161(5) 0.095(2) Uani 0.647(10) 1 d D U P G 1
F3A F 0.1879(9) 0.8058(11) 0.7403(6) 0.119(3) Uani 0.647(10) 1 d D U P G 1
F1A F -0.0383(9) 0.8334(14) 0.6966(7) 0.087(2) Uani 0.647(10) 1 d D U P G 1
F5A F 0.0630(9) 0.8943(10) 0.5767(5) 0.120(3) Uani 0.647(10) 1 d D U P G 1
P2B P 0.5427(9) 1.2911(7) 0.9130(5) 0.1041(19) Uani 0.5 1 d D U P H 1
F9B F 0.4726(14) 1.4046(10) 0.9058(8) 0.110(3) Uani 0.5 1 d D U P H 1
F8B F 0.4123(14) 1.2159(12) 0.8294(8) 0.137(4) Uani 0.5 1 d D U P H 1
F10B F 0.6598(14) 1.3266(14) 0.8469(9) 0.161(4) Uani 0.5 1 d D U P H 1
F12B F 0.4227(14) 1.2617(9) 0.9771(7) 0.137(2) Uani 0.5 1 d D U P H 1
F7B F 0.6542(16) 1.3704(10) 0.9955(8) 0.146(4) Uani 0.5 1 d D U P H 1
F11B F 0.5991(15) 1.1854(10) 0.9157(9) 0.163(3) Uani 0.5 1 d D U P H 1
F2B F 0.2966(15) 0.839(2) 0.6355(15) 0.076(3) Uani 0.353(10) 1 d D U P G 2
F3B F 0.1210(15) 0.7195(12) 0.6779(12) 0.092(4) Uani 0.353(10) 1 d D U P G 2
F5B F 0.1235(17) 0.9573(10) 0.6344(14) 0.113(4) Uani 0.353(10) 1 d D U P G 2
F6B F 0.1927(16) 0.9095(19) 0.7552(7) 0.126(5) Uani 0.353(10) 1 d D U P G 2
F1B F -0.0556(15) 0.822(2) 0.6658(13) 0.081(3) Uani 0.353(10) 1 d D U P G 2
F4B F 0.0618(14) 0.7644(14) 0.5533(7) 0.096(4) Uani 0.353(10) 1 d D U P G 2
P2A P 0.5851(8) 1.3122(7) 0.9078(5) 0.0950(17) Uani 0.5 1 d D U P I 2
F9A F 0.491(2) 1.4150(14) 0.9281(12) 0.168(5) Uani 0.5 1 d D U P I 2
F8A F 0.4322(13) 1.2203(14) 0.8637(11) 0.180(5) Uani 0.5 1 d D U P I 2
F10A F 0.6064(14) 1.3440(12) 0.8081(6) 0.145(4) Uani 0.5 1 d D U P I 2
F12A F 0.578(2) 1.2956(17) 0.9981(8) 0.189(4) Uani 0.5 1 d D U P I 2
F7A F 0.7428(12) 1.4116(10) 0.9419(9) 0.171(4) Uani 0.5 1 d D U P I 2
F11A F 0.6786(11) 1.2252(10) 0.8802(7) 0.124(3) Uani 0.5 1 d D U P I 2
C25B C 0.400(3) 1.0654(17) 0.1549(17) 0.094(6) Uani 0.3 1 d . U P F 2
H25C H 0.457044 1.129108 0.129643 0.113 Uiso 0.3 1 calc R . P F 2
H25D H 0.453930 1.001042 0.143963 0.113 Uiso 0.3 1 calc R . P F 2
C24B C 0.403(5) 1.1133(16) 0.2607(16) 0.084(9) Uani 0.3 1 d D . P F 2
H24C H 0.506471 1.165291 0.288640 0.101 Uiso 0.3 1 calc R . P F 2
H24D H 0.323892 1.159236 0.271916 0.101 Uiso 0.3 1 calc R . P F 2
C27B C 0.284(6) 0.983(4) -0.008(2) 0.157(13) Uani 0.3 1 d . U P F 2
H27D H 0.315509 0.909055 -0.019610 0.235 Uiso 0.3 1 calc GR . P F 2
H27E H 0.368538 1.045376 -0.018332 0.235 Uiso 0.3 1 calc GR . P F 2
H27F H 0.190156 0.974174 -0.050462 0.235 Uiso 0.3 1 calc GR . P F 2
C26A C 0.2933(13) 1.0759(8) 0.0687(6) 0.097(3) Uani 0.7 1 d . U P F 1
H26C H 0.270484 1.153940 0.085505 0.116 Uiso 0.7 1 calc R . P F 1
H26D H 0.405881 1.089850 0.063411 0.116 Uiso 0.7 1 calc R . P F 1
C20A C 0.876(3) 0.730(3) 1.1134(14) 0.106(9) Uani 0.3 1 d . . P C 2
H20C H 0.943806 0.809529 1.140189 0.127 Uiso 0.3 1 calc R . P C 2
H20D H 0.770002 0.729455 1.129328 0.127 Uiso 0.3 1 calc R . P C 2
C21A C 0.935(2) 0.646(3) 1.1535(14) 0.079(6) Uani 0.3 1 d . . P C 2
H21C H 1.043085 0.646829 1.142267 0.095 Uiso 0.3 1 calc R . P C 2
H21D H 0.867559 0.565313 1.130477 0.095 Uiso 0.3 1 calc R . P C 2
N4A N 0.8688(19) 0.7015(16) 1.0101(9) 0.067(4) Uani 0.3 1 d . . P C 2
C28B C 0.739(2) 0.667(2) 0.9513(12) 0.069(5) Uani 0.3 1 d . . P C 2
H28B H 0.635880 0.663966 0.964271 0.083 Uiso 0.3 1 calc R . P C 2


_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
N2 C4 1.445(4) . ?
N2 C3 1.372(5) . ?
N2 C1 1.326(5) . ?
C17 C16 1.387(5) . ?
C17 C4 1.381(5) . ?
C16 C7 1.398(5) . ?
C16 C15 1.510(5) . ?
C6 C7 1.388(5) . ?
C6 C5 1.385(5) . ?
C14 C9 1.400(5) . ?
C14 C15 1.522(5) . ?
C14 C13 1.387(5) . ?
C7 C8 1.514(4) . ?
C8 C9 1.514(5) . ?
C8 C15 1.609(5) 2_666 ?
C9 C10 1.385(5) . ?
N3 C11 1.451(5) . ?
N3 C18 1.367(6) . ?
N3 C28A 1.323(7) . ?
N3 C28B 1.47(2) . ?
C10 C11 1.382(5) . ?
N1 C1 1.328(5) . ?
N1 C2 1.343(6) . ?
N1 C24A 1.500(7) . ?
N1 C24B 1.500(7) . ?
C13 C12 1.379(5) . ?
C4 C5 1.378(5) . ?
C11 C12 1.379(6) . ?
C3 C2 1.347(6) . ?
C18 C19 1.342(6) . ?
C19 N4B 1.344(8) . ?
C19 N4A 1.526(18) . ?
N4B C28A 1.313(9) . ?
N4B C20B 1.491(9) . ?
C23 C22 1.486(9) . ?
C22 C21B 1.540(10) . ?
C22 C21A 1.52(2) . ?
C24A C25A 1.468(16) . ?
C20B C21B 1.529(12) . ?
C25A C26A 1.512(13) . ?
C26B C25B 1.42(3) . ?
C26B C27B 1.84(5) . ?
P1 F2A 1.584(6) . ?
P1 F4A 1.546(6) . ?
P1 F6A 1.596(5) . ?
P1 F3A 1.554(5) . ?
P1 F1A 1.595(6) . ?
P1 F5A 1.585(5) . ?
P1 F2B 1.609(11) . ?
P1 F3B 1.592(9) . ?
P1 F5B 1.490(9) . ?
P1 F6B 1.536(10) . ?
P1 F1B 1.576(12) . ?
P1 F4B 1.610(10) . ?
C27A C26A 1.448(15) . ?
P2B F9B 1.649(9) . ?
P2B F8B 1.594(10) . ?
P2B F10B 1.559(11) . ?
P2B F12B 1.536(10) . ?
P2B F7B 1.515(10) . ?
P2B F11B 1.481(10) . ?
P2A F9A 1.634(11) . ?
P2A F8A 1.537(10) . ?
P2A F10A 1.656(10) . ?
P2A F12A 1.432(11) . ?
P2A F7A 1.586(10) . ?
P2A F11A 1.491(10) . ?
C25B C24B 1.57(3) . ?
C20A C21A 1.46(3) . ?
C20A N4A 1.52(3) . ?
N4A C28B 1.32(2) . ?

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
C3 N2 C4 126.3(3) . . ?
C1 N2 C4 126.1(3) . . ?
C1 N2 C3 107.5(3) . . ?
C4 C17 C16 119.2(3) . . ?
C17 C16 C7 119.9(3) . . ?
C17 C16 C15 122.8(3) . . ?
C7 C16 C15 117.2(3) . . ?
C5 C6 C7 120.7(3) . . ?
C9 C14 C15 116.8(3) . . ?
C13 C14 C9 119.6(3) . . ?
C13 C14 C15 123.6(3) . . ?
C16 C7 C8 117.6(3) . . ?
C6 C7 C16 119.5(3) . . ?
C6 C7 C8 122.9(3) . . ?
C7 C8 C9 106.8(3) . . ?
C7 C8 C15 112.5(3) . 2_666 ?
C9 C8 C15 111.9(3) . 2_666 ?
C14 C9 C8 117.7(3) . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C8 122.1(3) . . ?
C16 C15 C14 107.1(3) . . ?
C16 C15 C8 112.7(3) . 2_666 ?
C14 C15 C8 111.9(3) . 2_666 ?
C11 N3 C28B 118.7(8) . . ?
C18 N3 C11 127.1(3) . . ?
C18 N3 C28B 107.0(8) . . ?
C28A N3 C11 126.6(5) . . ?
C28A N3 C18 105.6(4) . . ?
C11 C10 C9 118.8(4) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C24A 123.3(8) . . ?
C1 N1 C24B 128.6(18) . . ?
C2 N1 C24A 127.6(8) . . ?
C2 N1 C24B 118.7(16) . . ?
C12 C13 C14 120.5(4) . . ?
C17 C4 N2 118.6(3) . . ?
C5 C4 N2 119.6(3) . . ?
C5 C4 C17 121.7(3) . . ?
C4 C5 C6 118.9(3) . . ?
C10 C11 N3 118.2(4) . . ?
C12 C11 N3 119.9(4) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 C13 119.1(4) . . ?
C2 C3 N2 107.5(4) . . ?
N2 C1 N1 108.7(4) . . ?
C19 C18 N3 108.2(4) . . ?
C18 C19 N4B 106.7(5) . . ?
C18 C19 N4A 102.5(6) . . ?
C19 N4B C20B 126.7(6) . . ?
C28A N4B C19 108.2(5) . . ?
C28A N4B C20B 124.9(6) . . ?
N1 C2 C3 107.2(4) . . ?
N4B C28A N3 110.4(6) . . ?
C23 C22 C21B 120.6(6) . . ?
C23 C22 C21A 93.5(11) . . ?
C25A C24A N1 113.3(8) . . ?
N4B C20B C21B 112.2(7) . . ?
C20B C21B C22 106.8(8) . . ?
C24A C25A C26A 114.1(11) . . ?
C25B C26B C27B 99(3) . . ?
F2A P1 F6A 87.8(5) . . ?
F2A P1 F1A 175.1(7) . . ?
F2A P1 F5A 86.1(4) . . ?
F4A P1 F2A 91.3(6) . . ?
F4A P1 F6A 179.1(4) . . ?
F4A P1 F3A 92.2(5) . . ?
F4A P1 F1A 93.2(6) . . ?
F4A P1 F5A 93.7(6) . . ?
F3A P1 F2A 93.5(4) . . ?
F3A P1 F6A 88.0(5) . . ?
F3A P1 F1A 88.0(5) . . ?
F3A P1 F5A 174.1(6) . . ?
F1A P1 F6A 87.6(6) . . ?
F5A P1 F6A 86.2(4) . . ?
F5A P1 F1A 91.8(5) . . ?
F2B P1 F4B 87.4(10) . . ?
F3B P1 F2B 82.7(8) . . ?
F3B P1 F4B 83.7(7) . . ?
F5B P1 F2B 97.4(8) . . ?
F5B P1 F3B 179.0(10) . . ?
F5B P1 F6B 89.3(10) . . ?
F5B P1 F1B 90.1(10) . . ?
F5B P1 F4B 95.3(9) . . ?
F6B P1 F2B 88.3(10) . . ?
F6B P1 F3B 91.7(9) . . ?
F6B P1 F1B 99.5(9) . . ?
F6B P1 F4B 174.1(9) . . ?
F1B P1 F2B 169.2(14) . . ?
F1B P1 F3B 89.6(10) . . ?
F1B P1 F4B 84.2(9) . . ?
F8B P2B F9B 86.8(7) . . ?
F10B P2B F9B 88.6(8) . . ?
F10B P2B F8B 91.6(8) . . ?
F12B P2B F9B 88.1(7) . . ?
F12B P2B F8B 87.8(7) . . ?
F12B P2B F10B 176.6(8) . . ?
F7B P2B F9B 87.9(6) . . ?
F7B P2B F8B 173.8(8) . . ?
F7B P2B F10B 91.5(9) . . ?
F7B P2B F12B 88.8(8) . . ?
F11B P2B F9B 177.1(8) . . ?
F11B P2B F8B 90.3(7) . . ?
F11B P2B F10B 91.7(8) . . ?
F11B P2B F12B 91.6(8) . . ?
F11B P2B F7B 95.0(8) . . ?
F9A P2A F10A 86.5(8) . . ?
F8A P2A F9A 90.4(9) . . ?
F8A P2A F10A 89.6(8) . . ?
F8A P2A F7A 173.0(10) . . ?
F12A P2A F9A 91.8(9) . . ?
F12A P2A F8A 95.9(10) . . ?
F12A P2A F10A 174.3(11) . . ?
F12A P2A F7A 91.0(9) . . ?
F12A P2A F11A 94.8(8) . . ?
F7A P2A F9A 88.2(8) . . ?
F7A P2A F10A 83.5(7) . . ?
F11A P2A F9A 172.9(9) . . ?
F11A P2A F8A 91.7(8) . . ?
F11A P2A F10A 86.7(7) . . ?
F11A P2A F7A 88.9(7) . . ?
C26B C25B C24B 110(3) . . ?
N1 C24B C25B 108.2(16) . . ?
C27A C26A C25A 119.6(11) . . ?
C21A C20A N4A 113(2) . . ?
C20A C21A C22 100(2) . . ?
C20A N4A C19 125.4(13) . . ?
C28B N4A C19 109.2(14) . . ?
C28B N4A C20A 125.0(18) . . ?
N4A C28B N3 104.6(17) . . ?

_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_mo_h19062302_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1995081'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_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         '4(F6 P), C56 H64 N8'
_chemical_formula_sum            'C56 H64 F24 N8 P4'
_chemical_formula_weight         1429.03
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.1270(9)
_cell_length_b                   8.8196(4)
_cell_length_c                   21.3425(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.355(2)
_cell_angle_gamma                90
_cell_volume                     3136.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1220 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.9154.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      153.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                4883
_reflns_number_total             6930
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     248
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      1.102
_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)+(0.0743P)²+3.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-F3B \\sim P1-F3A
 with sigma of 0.02
 P1-F6B \\sim P1-F6A
 with sigma of 0.02
 P1-F5B \\sim P1-F5A
 with sigma of 0.02
 P1-F4B \\sim P1-F4A
 with sigma of 0.02
 P2-F9B \\sim P2-F9A
 with sigma of 0.02
 P2-F12B \\sim P2-F12A
 with sigma of 0.02
 P2-F11B \\sim P2-F11A
 with sigma of 0.02
 P2-F10B \\sim P2-F10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F4B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(F3B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C26C) = Uanis(C26B)
4. Rigid body (RIGU) restrains
 P1, F3B, F3A, F6B, F6A, F5B, F5A, F4B, F4A, F1, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P2, F10B, F10A, F9B, F9A, F12B, F12A, F11B, F11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26A, C27A, C28A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26C, C27C, C28C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F6B)=Sof(F5B)=Sof(F4B)=Sof(F3B)=1-FVAR(1)
 Sof(F4A)=Sof(F3A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(F11B)=Sof(F9B)=Sof(F12B)=Sof(F10B)=1-FVAR(2)
 Sof(F11A)=Sof(F10A)=Sof(F9A)=Sof(F12A)=FVAR(2)
 Fixed Sof: H25E(0.4) H25F(0.4) H25A(0.4) H25B(0.4) H25C(0.2) H25D(0.2)
 C26A(0.4) H26A(0.4) H26B(0.4) C27A(0.4) H27A(0.4) H27B(0.4) C28A(0.4)
 H28A(0.4) H28B(0.4) H28C(0.4) C26C(0.4) H26C(0.4) H26D(0.4) C27C(0.4)
 H27C(0.4) H27D(0.4) C27B(0.2) H27E(0.2) H27F(0.2) C26B(0.2) H26E(0.2)
 H26F(0.2) C28B(0.2) H28D(0.2) H28E(0.2) H28F(0.2) C28C(0.4) H28G(0.4)
 H28H(0.4) H28I(0.4)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C25(H25E,H25F), C25(H25A,H25B), C25(H25C,
 H25D), C23(H23A,H23B), C26A(H26A,H26B), C27A(H27A,H27B), C26C(H26C,H26D),
 C27C(H27C,H27D), C27B(H27E,H27F), C26B(H26E,H26F)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C17(H17), C12(H12), C9(H9), C10(H10), C19(H19), C18(H18),
 C1(H1), C20(H20), C3(H3), C2(H2)
6.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C28C(H28G,
 H28H,H28I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
P2 P 0.85309(5) 0.40318(10) 0.45788(5) 0.0525(2) Uani 1 1 d D U . . .
P1 P 0.48620(6) 1.13426(10) 0.34102(4) 0.0524(2) Uani 1 1 d D U . . .
F7 F 0.91754(10) 0.5051(2) 0.50532(9) 0.0535(5) Uani 1 1 d . . . . .
N3 N 0.38733(12) 0.4785(3) 0.50533(10) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.50099(13) 0.8125(3) 0.13640(10) 0.0353(5) Uani 1 1 d . . . . .
F2 F 0.48157(13) 1.3077(2) 0.35817(13) 0.0764(7) Uani 1 1 d . U . . .
F1 F 0.48856(17) 0.9598(2) 0.32462(10) 0.0849(8) Uani 1 1 d . U . . .
F8 F 0.78911(15) 0.2999(3) 0.41095(14) 0.0943(9) Uani 1 1 d . . . . .
C6 C 0.34799(14) 0.7243(3) 0.22797(11) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.29738(14) 0.4856(3) 0.26637(11) 0.0266(5) Uani 1 1 d . . . . .
H14 H 0.315830 0.377872 0.272504 0.032 Uiso 1 1 calc R . . . .
N1 N 0.57354(16) 0.8850(3) 0.07106(13) 0.0455(6) Uani 1 1 d . . . . .
C13 C 0.31590(14) 0.5629(3) 0.33195(11) 0.0266(5) Uani 1 1 d . . . . .
C15 C 0.34760(14) 0.5657(3) 0.22654(11) 0.0272(5) Uani 1 1 d . . . . .
N4 N 0.41455(15) 0.4159(3) 0.60595(11) 0.0435(6) Uani 1 1 d . . . . .
C7 C 0.29661(14) 0.8012(3) 0.26770(11) 0.0268(5) Uani 1 1 d . . . . .
H7 H 0.314658 0.908992 0.274827 0.032 Uiso 1 1 calc R . . . .
C8 C 0.31437(14) 0.7216(3) 0.33252(11) 0.0271(5) Uani 1 1 d . . . . .
C4 C 0.44672(15) 0.7262(3) 0.16494(12) 0.0314(6) Uani 1 1 d . . . . .
C5 C 0.39694(15) 0.8046(3) 0.19663(11) 0.0298(5) Uani 1 1 d . . . . .
H5 H 0.396540 0.912360 0.196770 0.036 Uiso 1 1 calc R . . . .
C16 C 0.39633(15) 0.4896(3) 0.19315(11) 0.0301(5) Uani 1 1 d . . . . .
H16 H 0.395124 0.381952 0.191227 0.036 Uiso 1 1 calc R . . . .
C17 C 0.44681(15) 0.5693(3) 0.16254(12) 0.0326(6) Uani 1 1 d . . . . .
H17 H 0.480805 0.517146 0.140357 0.039 Uiso 1 1 calc R . . . .
C12 C 0.33781(14) 0.4829(3) 0.38908(11) 0.0280(5) Uani 1 1 d . . . . .
H12 H 0.338266 0.375204 0.388901 0.034 Uiso 1 1 calc R . . . .
C9 C 0.33394(15) 0.7981(3) 0.39076(12) 0.0303(5) Uani 1 1 d . . . . .
H9 H 0.331555 0.905651 0.391292 0.036 Uiso 1 1 calc R . . . .
C11 C 0.35914(14) 0.5624(3) 0.44678(11) 0.0293(5) Uani 1 1 d . . . . .
C10 C 0.35700(15) 0.7190(3) 0.44834(12) 0.0313(6) Uani 1 1 d . . . . .
H10 H 0.371081 0.771706 0.488180 0.038 Uiso 1 1 calc R . . . .
F11A F 0.8209(10) 0.5427(13) 0.4158(7) 0.071(3) Uani 0.238(9) 1 d D U P A 1
C19 C 0.42773(17) 0.3417(3) 0.51085(14) 0.0409(7) Uani 1 1 d . . . . .
H19 H 0.441382 0.285806 0.476862 0.049 Uiso 1 1 calc R . . . .
F10A F 0.7970(8) 0.421(2) 0.5048(7) 0.093(4) Uani 0.238(9) 1 d D U P A 1
F9A F 0.8841(10) 0.2459(13) 0.4901(8) 0.090(4) Uani 0.238(9) 1 d D U P A 1
C18 C 0.38060(17) 0.5203(3) 0.56398(12) 0.0378(6) Uani 1 1 d . . . . .
H18 H 0.355535 0.610415 0.573919 0.045 Uiso 1 1 calc R . . . .
C1 C 0.52579(17) 0.7757(3) 0.08316(14) 0.0404(7) Uani 1 1 d . . . . .
H1 H 0.511561 0.686357 0.058276 0.049 Uiso 1 1 calc R . . . .
C20 C 0.44411(19) 0.3027(4) 0.57367(14) 0.0485(8) Uani 1 1 d . . . . .
H20 H 0.471057 0.213528 0.592134 0.058 Uiso 1 1 calc R . . . .
C3 C 0.53460(19) 0.9513(4) 0.15811(15) 0.0461(7) Uani 1 1 d . . . . .
H3 H 0.527018 1.005448 0.194720 0.055 Uiso 1 1 calc R . . . .
F12A F 0.9086(9) 0.3653(16) 0.4087(7) 0.075(3) Uani 0.238(9) 1 d D U P A 1
C2 C 0.5799(2) 0.9949(4) 0.11764(16) 0.0510(8) Uani 1 1 d . . . . .
H2 H 0.610800 1.085203 0.120685 0.061 Uiso 1 1 calc R . . . .
F4A F 0.5806(2) 1.1325(4) 0.3724(2) 0.0909(12) Uani 0.770(5) 1 d D U P B 1
F3A F 0.5009(4) 1.1817(4) 0.27509(16) 0.1054(15) Uani 0.770(5) 1 d D U P B 1
C22 C 0.6972(2) 0.8945(4) 0.02987(18) 0.0559(9) Uani 1 1 d . . . . .
H22A H 0.717114 0.793791 0.046916 0.067 Uiso 1 1 calc R . . . .
H22B H 0.716607 0.970603 0.063999 0.067 Uiso 1 1 calc R . . . .
C21 C 0.6072(2) 0.8937(4) 0.01302(16) 0.0533(8) Uani 1 1 d . . . . .
H21A H 0.587518 0.987017 -0.011283 0.064 Uiso 1 1 calc R . . . .
H21B H 0.587994 0.805775 -0.015191 0.064 Uiso 1 1 calc R . . . .
F5A F 0.4771(3) 1.0773(5) 0.41079(17) 0.1021(13) Uani 0.770(5) 1 d D U P B 1
C25 C 0.4191(3) 0.4214(5) 0.67597(14) 0.0671(11) Uani 1 1 d . U . . .
H25E H 0.473132 0.455612 0.699165 0.081 Uiso 0.4 1 calc R . P C -1
H25F H 0.409729 0.319026 0.691826 0.081 Uiso 0.4 1 calc R . P C -1
H25A H 0.415155 0.527562 0.689915 0.081 Uiso 0.4 1 calc R . P D -3
H25B H 0.470981 0.379112 0.700019 0.081 Uiso 0.4 1 calc R . P D -3
H25C H 0.470147 0.372217 0.697801 0.081 Uiso 0.2 1 calc R . P E -2
H25D H 0.423390 0.529392 0.688894 0.081 Uiso 0.2 1 calc R . P E -2
F6A F 0.3931(2) 1.1314(4) 0.3173(3) 0.1128(17) Uani 0.770(5) 1 d D U P B 1
C23 C 0.7307(2) 0.9320(5) -0.0293(2) 0.0682(11) Uani 1 1 d . . . . .
H23A H 0.716064 1.037760 -0.042662 0.082 Uiso 1 1 calc R . . . .
H23B H 0.790007 0.926229 -0.016787 0.082 Uiso 1 1 calc R . . . .
C24 C 0.7014(3) 0.8302(5) -0.0856(2) 0.0781(13) Uani 1 1 d . . . . .
H24A H 0.729224 0.854591 -0.119643 0.117 Uiso 1 1 calc GR . . . .
H24B H 0.643517 0.844512 -0.101957 0.117 Uiso 1 1 calc GR . . . .
H24C H 0.712170 0.724441 -0.072281 0.117 Uiso 1 1 calc GR . . . .
F6B F 0.4226(9) 1.1527(11) 0.2713(5) 0.077(2) Uani 0.230(5) 1 d D U P B 2
F5B F 0.4134(8) 1.1271(13) 0.3752(7) 0.085(2) Uani 0.230(5) 1 d D U P B 2
F4B F 0.5393(9) 1.1350(15) 0.4052(5) 0.088(2) Uani 0.230(5) 1 d D U P B 2
F3B F 0.5546(8) 1.1590(14) 0.3059(8) 0.090(2) Uani 0.230(5) 1 d D U P B 2
C26A C 0.3487(7) 0.5432(17) 0.6898(5) 0.091(4) Uani 0.4 1 d . U P F -1
H26A H 0.355456 0.640318 0.668361 0.109 Uiso 0.4 1 calc R . P F -1
H26B H 0.295423 0.502281 0.668164 0.109 Uiso 0.4 1 calc R . P F -1
C27A C 0.3471(9) 0.5764(18) 0.7558(5) 0.103(4) Uani 0.4 1 d . U P F -1
H27A H 0.402201 0.602225 0.779750 0.124 Uiso 0.4 1 calc R . P F -1
H27B H 0.330626 0.483741 0.775579 0.124 Uiso 0.4 1 calc R . P F -1
C28A C 0.2923(11) 0.703(2) 0.7637(7) 0.148(8) Uani 0.4 1 d . U P F -1
H28A H 0.298827 0.786917 0.735448 0.223 Uiso 0.4 1 calc GR . P F -1
H28B H 0.305521 0.737063 0.808597 0.223 Uiso 0.4 1 calc GR . P F -1
H28C H 0.236682 0.666867 0.752337 0.223 Uiso 0.4 1 calc GR . P F -1
C26C C 0.3489(14) 0.327(2) 0.6896(8) 0.070(3) Uani 0.4 1 d . U P F -3
H26C H 0.348484 0.344155 0.735331 0.083 Uiso 0.4 1 calc R . P F -3
H26D H 0.298962 0.372624 0.663757 0.083 Uiso 0.4 1 calc R . P F -3
C27C C 0.3426(7) 0.1898(14) 0.6808(6) 0.080(3) Uani 0.4 1 d . U P F -3
H27C H 0.394525 0.142487 0.701566 0.096 Uiso 0.4 1 calc R . P F -3
H27D H 0.333502 0.170857 0.633929 0.096 Uiso 0.4 1 calc R . P F -3
C27B C 0.3297(11) 0.310(2) 0.7526(7) 0.061(4) Uani 0.2 1 d . U P F -2
H27E H 0.314440 0.406167 0.770678 0.073 Uiso 0.2 1 calc R . P F -2
H27F H 0.378571 0.275352 0.783840 0.073 Uiso 0.2 1 calc R . P F -2
C26B C 0.359(3) 0.357(5) 0.7011(19) 0.070(3) Uani 0.2 1 d . U P F -2
H26E H 0.313477 0.423766 0.680076 0.083 Uiso 0.2 1 calc R . P F -2
H26F H 0.349643 0.263089 0.675206 0.083 Uiso 0.2 1 calc R . P F -2
F11B F 0.8543(3) 0.5209(7) 0.4015(2) 0.0902(15) Uani 0.762(9) 1 d D U P A 2
F9B F 0.8545(3) 0.2883(5) 0.5156(2) 0.0835(14) Uani 0.762(9) 1 d D U P A 2
F12B F 0.9256(2) 0.3155(6) 0.4404(3) 0.0899(14) Uani 0.762(9) 1 d D U P A 2
F10B F 0.7825(2) 0.4949(5) 0.4767(3) 0.0851(14) Uani 0.762(9) 1 d D U P A 2
C28B C 0.2637(19) 0.196(2) 0.7631(11) 0.076(7) Uani 0.2 1 d . U P F -2
H28D H 0.218717 0.196586 0.725133 0.114 Uiso 0.2 1 calc GR . P F -2
H28E H 0.244539 0.226013 0.801111 0.114 Uiso 0.2 1 calc GR . P F -2
H28F H 0.286522 0.093611 0.769466 0.114 Uiso 0.2 1 calc GR . P F -2
C28C C 0.2777(10) 0.110(2) 0.7048(9) 0.138(6) Uani 0.4 1 d . U P F -3
H28G H 0.225547 0.155081 0.684722 0.207 Uiso 0.4 1 calc GR . P F -3
H28H H 0.287690 0.121032 0.751651 0.207 Uiso 0.4 1 calc GR . P F -3
H28I H 0.277382 0.002339 0.693598 0.207 Uiso 0.4 1 calc GR . P F -3


_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
P2 F7 1.592(2) . ?
P2 F8 1.590(2) . ?
P2 F11A 1.549(10) . ?
P2 F10A 1.548(10) . ?
P2 F9A 1.585(10) . ?
P2 F12A 1.605(10) . ?
P2 F11B 1.593(4) . ?
P2 F9B 1.590(3) . ?
P2 F12B 1.580(3) . ?
P2 F10B 1.582(3) . ?
P1 F2 1.579(2) . ?
P1 F1 1.581(2) . ?
P1 F4A 1.601(3) . ?
P1 F3A 1.543(3) . ?
P1 F5A 1.613(3) . ?
P1 F6A 1.557(3) . ?
P1 F6B 1.637(9) . ?
P1 F5B 1.585(10) . ?
P1 F4B 1.460(9) . ?
P1 F3B 1.545(10) . ?
N3 C11 1.437(3) . ?
N3 C19 1.382(4) . ?
N3 C18 1.335(3) . ?
N2 C4 1.440(3) . ?
N2 C1 1.341(3) . ?
N2 C3 1.386(4) . ?
C6 C15 1.400(3) . ?
C6 C7 1.516(3) . ?
C6 C5 1.383(3) . ?
C14 C14 1.612(5) 2 ?
C14 C13 1.523(3) . ?
C14 C15 1.516(3) . ?
N1 C1 1.328(4) . ?
N1 C2 1.374(4) . ?
N1 C21 1.484(4) . ?
C13 C8 1.399(3) . ?
C13 C12 1.384(3) . ?
C15 C16 1.389(3) . ?
N4 C18 1.323(4) . ?
N4 C20 1.374(4) . ?
N4 C25 1.479(4) . ?
C7 C7 1.601(5) 2 ?
C7 C8 1.519(3) . ?
C8 C9 1.386(3) . ?
C4 C5 1.389(4) . ?
C4 C17 1.385(4) . ?
C16 C17 1.389(4) . ?
C12 C11 1.390(3) . ?
C9 C10 1.389(3) . ?
C11 C10 1.382(4) . ?
C19 C20 1.349(4) . ?
C3 C2 1.344(4) . ?
C22 C21 1.499(5) . ?
C22 C23 1.540(5) . ?
C25 C26A 1.692(13) . ?
C25 C26C 1.546(17) . ?
C25 C26B 1.39(3) . ?
C23 C24 1.491(6) . ?
C26A C27A 1.447(14) . ?
C27A C28A 1.490(19) . ?
C26C C27C 1.223(19) . ?
C27C C28C 1.502(16) . ?
C27B C26B 1.37(4) . ?
C27B C28B 1.57(3) . ?

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
F7 P2 F12A 96.1(6) . . ?
F7 P2 F11B 89.1(2) . . ?
F8 P2 F7 179.40(15) . . ?
F8 P2 F12A 83.9(6) . . ?
F8 P2 F11B 91.4(2) . . ?
F8 P2 F9B 90.45(18) . . ?
F11A P2 F7 91.2(6) . . ?
F11A P2 F8 89.4(6) . . ?
F11A P2 F9A 170.6(8) . . ?
F11A P2 F12A 88.3(6) . . ?
F10A P2 F7 88.5(6) . . ?
F10A P2 F8 91.5(6) . . ?
F10A P2 F11A 95.9(7) . . ?
F10A P2 F9A 90.3(7) . . ?
F10A P2 F12A 173.8(9) . . ?
F9A P2 F7 96.0(6) . . ?
F9A P2 F8 83.4(6) . . ?
F9A P2 F12A 84.9(7) . . ?
F9B P2 F7 89.02(17) . . ?
F9B P2 F11B 178.1(3) . . ?
F12B P2 F7 87.66(18) . . ?
F12B P2 F8 92.0(2) . . ?
F12B P2 F11B 89.6(3) . . ?
F12B P2 F9B 89.9(2) . . ?
F12B P2 F10B 178.1(2) . . ?
F10B P2 F7 90.46(18) . . ?
F10B P2 F8 89.83(19) . . ?
F10B P2 F11B 90.2(2) . . ?
F10B P2 F9B 90.3(2) . . ?
F2 P1 F1 178.32(16) . . ?
F2 P1 F4A 90.70(16) . . ?
F2 P1 F5A 93.85(18) . . ?
F2 P1 F6B 93.2(4) . . ?
F2 P1 F5B 81.1(4) . . ?
F1 P1 F4A 90.47(17) . . ?
F1 P1 F5A 85.06(18) . . ?
F1 P1 F6B 86.6(4) . . ?
F1 P1 F5B 97.2(5) . . ?
F4A P1 F5A 85.1(2) . . ?
F3A P1 F2 88.64(17) . . ?
F3A P1 F1 92.53(16) . . ?
F3A P1 F4A 91.3(3) . . ?
F3A P1 F5A 175.7(3) . . ?
F3A P1 F6A 94.5(3) . . ?
F6A P1 F2 89.33(16) . . ?
F6A P1 F1 89.38(17) . . ?
F6A P1 F4A 174.2(3) . . ?
F6A P1 F5A 89.1(3) . . ?
F5B P1 F6B 89.6(8) . . ?
F4B P1 F2 80.3(5) . . ?
F4B P1 F1 99.8(5) . . ?
F4B P1 F6B 173.2(7) . . ?
F4B P1 F5B 87.4(8) . . ?
F4B P1 F3B 94.4(9) . . ?
F3B P1 F2 93.4(5) . . ?
F3B P1 F1 88.2(5) . . ?
F3B P1 F6B 88.0(8) . . ?
F3B P1 F5B 173.9(6) . . ?
C19 N3 C11 125.8(2) . . ?
C18 N3 C11 126.0(2) . . ?
C18 N3 C19 108.1(2) . . ?
C1 N2 C4 126.3(2) . . ?
C1 N2 C3 108.0(2) . . ?
C3 N2 C4 125.7(2) . . ?
C15 C6 C7 117.3(2) . . ?
C5 C6 C15 120.1(2) . . ?
C5 C6 C7 122.5(2) . . ?
C13 C14 C14 111.9(2) . 2 ?
C15 C14 C14 113.7(2) . 2 ?
C15 C14 C13 106.36(19) . . ?
C1 N1 C2 108.7(2) . . ?
C1 N1 C21 125.1(3) . . ?
C2 N1 C21 125.9(3) . . ?
C8 C13 C14 117.1(2) . . ?
C12 C13 C14 122.5(2) . . ?
C12 C13 C8 120.3(2) . . ?
C6 C15 C14 117.0(2) . . ?
C16 C15 C6 119.6(2) . . ?
C16 C15 C14 123.2(2) . . ?
C18 N4 C20 108.8(2) . . ?
C18 N4 C25 125.0(3) . . ?
C20 N4 C25 126.2(3) . . ?
C6 C7 C7 112.4(2) . 2 ?
C6 C7 C8 106.41(19) . . ?
C8 C7 C7 113.5(2) . 2 ?
C13 C8 C7 117.1(2) . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 C7 123.2(2) . . ?
C5 C4 N2 118.2(2) . . ?
C17 C4 N2 120.4(2) . . ?
C17 C4 C5 121.4(2) . . ?
C6 C5 C4 119.3(2) . . ?
C15 C16 C17 120.6(2) . . ?
C4 C17 C16 118.9(2) . . ?
C13 C12 C11 119.0(2) . . ?
C8 C9 C10 120.6(2) . . ?
C12 C11 N3 118.5(2) . . ?
C10 C11 N3 120.0(2) . . ?
C10 C11 C12 121.5(2) . . ?
C11 C10 C9 118.9(2) . . ?
C20 C19 N3 107.0(3) . . ?
N4 C18 N3 108.8(3) . . ?
N1 C1 N2 108.6(3) . . ?
C19 C20 N4 107.3(3) . . ?
C2 C3 N2 107.1(3) . . ?
C3 C2 N1 107.6(3) . . ?
C21 C22 C23 111.2(3) . . ?
N1 C21 C22 112.1(3) . . ?
N4 C25 C26A 108.8(5) . . ?
N4 C25 C26C 108.1(7) . . ?
C26B C25 N4 120.3(17) . . ?
C24 C23 C22 114.3(3) . . ?
C27A C26A C25 118.2(10) . . ?
C26A C27A C28A 114.5(12) . . ?
C27C C26C C25 123.3(17) . . ?
C26C C27C C28C 117.1(14) . . ?
C26B C27B C28B 136(2) . . ?
C27B C26B C25 151(4) . . ?

_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_mo_h19123004_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1995080'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_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         'C56 H60 Ag2 N8, 2(C24 H20 B)'
_chemical_formula_sum            'C104 H100 Ag2 B2 N8'
_chemical_formula_weight         1699.27
_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 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
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'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   8.9095(4)
_cell_length_b                   41.3302(17)
_cell_length_c                   26.6661(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9819.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.4570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9304.
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    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81378
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      200.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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         0.952
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9461
_reflns_number_total             10808
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 4091 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_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     562
_refine_ls_number_reflns         10808
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.055
_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)+(0.0438P)²+11.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50B-C48 \\sim C50A-C48 \\sim C52A-C49 \\sim C49-C52B
 with sigma of 0.02
 C51A-C52A \\sim C51B-C52B \\sim C50B-C51B \\sim C51A-C50A
 with sigma of 0.02
 C26A-C25 \\sim C25-C26B
 with sigma of 0.02
 C27B-C26B \\sim C27A-C26A
 with sigma of 0.02
 C28B-C27B \\sim C28A-C27A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27A \\sim C27B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C28A \\sim C28B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Rigid body (RIGU) restrains
 C48, C50A, C50B, C51A, C51B, C52A, C52B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25, C26A, C26B, C27A, C27B, C28A, C28B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H25C)=Sof(H25D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=Sof(C26B)=Sof(H26C)=
 Sof(H26D)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=
 Sof(H27B)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Fixed Sof: H48(0.4) H48A(0.6) H49(0.4) H49A(0.6) C50A(0.4) H50A(0.4)
 C52A(0.4) H52A(0.4) C51A(0.4) H51A(0.4) C51B(0.6) H51B(0.6) C52B(0.6)
 H52B(0.6) C50B(0.6) H50B(0.6)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C25(H25C,
 H25D), C26A(H26A,H26B), C27A(H27A,H27B), C27B(H27C,H27D), C26B(H26C,H26D)
6.b Me refined with riding coordinates:
 C28B(H28D,H28E,H28F)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C46(H46), C14(H14), C7(H7), C42(H42), C12(H12), C9(H9),
 C10(H10), C16(H16), C45(H45), C2(H2), C3(H3), C17(H17), C5(H5), C30(H30),
 C48(H48), C48(H48A), C31(H31), C38(H38), C40(H40), C34(H34), C44(H44),
 C36(H36), C39(H39), C32(H32), C37(H37), C49(H49), C49(H49A), C43(H43),
 C33(H33), C50A(H50A), C52A(H52A), C51A(H51A), C51B(H51B), C52B(H52B),
 C50B(H50B)
6.d Fitted pentagon refined as free rotating group:
 C18(N4,C20,C19,N3), C2(C3,N2,C1,N1)
6.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C28A(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ag1 Ag 0.34679(3) 0.60900(2) 0.62392(2) 0.03489(9) Uani 1 1 d . . . . .
C6 C 0.2603(5) 0.50452(10) 0.63595(15) 0.0336(10) Uani 1 1 d . . . . .
C18 C -0.2335(3) 0.37474(7) 0.56060(9) 0.0332(9) Uani 1 1 d . . . . .
N4 N -0.2829(3) 0.34767(7) 0.53227(11) 0.0387(8) Uani 1 1 d G . . . .
C20 C -0.1895(4) 0.34498(7) 0.48933(10) 0.0419(11) Uani 1 1 d G . . . .
H20 H -0.197270 0.328990 0.463870 0.050 Uiso 1 1 calc R . . . .
C19 C -0.0823(3) 0.37039(8) 0.49112(10) 0.0374(11) Uani 1 1 d G . . . .
H19 H -0.005849 0.374380 0.467075 0.045 Uiso 1 1 calc R . . . .
N3 N -0.1095(3) 0.38878(6) 0.53517(11) 0.0344(8) Uani 1 1 d G . . . .
C13 C 0.0832(5) 0.45002(10) 0.61220(15) 0.0324(10) Uani 1 1 d . . . . .
C46 C 0.0627(6) 0.59394(12) 0.93626(19) 0.0448(11) Uani 1 1 d . . . . .
H46 H 0.127295 0.595611 0.908029 0.054 Uiso 1 1 calc R . . . .
C14 C 0.1124(6) 0.45770(12) 0.66175(18) 0.0354(10) Uani 1 1 d . . . . .
H14 H 0.074249 0.444117 0.687493 0.042 Uiso 1 1 calc R . . . .
C8 C 0.1401(5) 0.47037(12) 0.57336(17) 0.0323(10) Uani 1 1 d . . . . .
C7 C 0.2303(6) 0.49659(11) 0.58632(17) 0.0352(10) Uani 1 1 d . . . . .
H7 H 0.272589 0.509460 0.560413 0.042 Uiso 1 1 calc R . . . .
C42 C -0.1532(6) 0.60933(14) 0.9807(2) 0.0478(14) Uani 1 1 d . . . . .
H42 H -0.242123 0.621868 0.983607 0.057 Uiso 1 1 calc R . . . .
C12 C -0.0013(5) 0.42186(11) 0.59848(16) 0.0343(9) Uani 1 1 d . . . . .
H12 H -0.035887 0.407454 0.623716 0.041 Uiso 1 1 calc R . . . .
C9 C 0.1024(6) 0.46306(12) 0.52258(17) 0.0393(10) Uani 1 1 d . . . . .
H9 H 0.137251 0.476819 0.496519 0.047 Uiso 1 1 calc R . . . .
C15 C 0.1958(6) 0.48462(12) 0.67475(16) 0.0344(10) Uani 1 1 d . . . . .
C29 C -0.0923(5) 0.67215(12) 0.91065(18) 0.0381(10) Uani 1 1 d . . . . .
C11 C -0.0321(5) 0.41570(10) 0.54938(16) 0.0325(9) Uani 1 1 d . . . . .
C35 C -0.3074(5) 0.62997(12) 0.87952(17) 0.0374(10) Uani 1 1 d . . . . .
C10 C 0.0176(5) 0.43680(11) 0.51080(17) 0.0362(9) Uani 1 1 d . . . . .
H10 H -0.008333 0.432588 0.476865 0.043 Uiso 1 1 calc R . . . .
C22 C 0.7257(6) 0.64380(13) 0.6527(2) 0.0541(13) Uani 1 1 d . . . . .
H22A H 0.816912 0.631468 0.661821 0.065 Uiso 1 1 calc R . . . .
H22B H 0.675560 0.632179 0.624859 0.065 Uiso 1 1 calc R . . . .
C16 C 0.2196(6) 0.49450(12) 0.72598(16) 0.0399(10) Uani 1 1 d . . . . .
H16 H 0.176277 0.482137 0.752304 0.048 Uiso 1 1 calc R . . . .
C41 C -0.0699(5) 0.61150(11) 0.93714(17) 0.0356(9) Uani 1 1 d . . . . .
C21 C 0.6212(6) 0.64477(13) 0.6973(2) 0.0505(13) Uani 1 1 d . . . . .
H21A H 0.672984 0.655366 0.725771 0.061 Uiso 1 1 calc R . . . .
H21B H 0.531976 0.657952 0.688801 0.061 Uiso 1 1 calc R . . . .
C45 C 0.1034(7) 0.57365(14) 0.9765(2) 0.0583(15) Uani 1 1 d . . . . .
H45 H 0.194276 0.561704 0.974417 0.070 Uiso 1 1 calc R . . . .
C2 C 0.6312(4) 0.59645(8) 0.75326(11) 0.0450(12) Uani 1 1 d . . . . .
H2 H 0.704223 0.603717 0.776657 0.054 Uiso 1 1 calc R . . . .
C3 C 0.5591(4) 0.56582(7) 0.75359(11) 0.0438(11) Uani 1 1 d G . . . .
H3 H 0.575281 0.548994 0.777253 0.053 Uiso 1 1 calc R . . . .
N2 N 0.4584(3) 0.56475(6) 0.71234(11) 0.0388(9) Uani 1 1 d G . . . .
C1 C 0.4683(3) 0.59472(7) 0.68652(10) 0.0360(9) Uani 1 1 d G . . . .
N1 N 0.5752(3) 0.61431(6) 0.71180(11) 0.0431(9) Uani 1 1 d G . . . .
C17 C 0.3026(6) 0.52110(12) 0.73753(17) 0.0402(10) Uani 1 1 d . . . . .
H17 H 0.313957 0.527617 0.771484 0.048 Uiso 1 1 calc R . . . .
C5 C 0.3529(5) 0.53123(11) 0.64969(17) 0.0358(10) Uani 1 1 d . . . . .
H5 H 0.401379 0.543629 0.624443 0.043 Uiso 1 1 calc R . . . .
C30 C 0.0460(6) 0.68758(12) 0.9029(2) 0.0467(11) Uani 1 1 d . . . . .
H30 H 0.120176 0.676449 0.884056 0.056 Uiso 1 1 calc R . . . .
C48 C -0.0211(5) 0.59481(15) 0.82288(19) 0.0493(12) Uani 1 1 d D U . . .
H48 H -0.044812 0.579774 0.848640 0.059 Uiso 0.4 1 calc R . P A 1
H48A H -0.048354 0.577019 0.843524 0.059 Uiso 0.6 1 calc R . P B 2
C4 C 0.3719(5) 0.53898(11) 0.69874(17) 0.0351(9) Uani 1 1 d . . . . .
C31 C 0.0810(7) 0.71796(14) 0.9211(2) 0.0606(15) Uani 1 1 d . . . . .
H31 H 0.174998 0.727599 0.913341 0.073 Uiso 1 1 calc R . . . .
C38 C -0.6088(6) 0.6191(2) 0.8495(2) 0.0639(17) Uani 1 1 d . . . . .
H38 H -0.709353 0.615406 0.839152 0.077 Uiso 1 1 calc R . . . .
C40 C -0.3774(6) 0.60000(14) 0.88566(18) 0.0447(12) Uani 1 1 d . . . . .
H40 H -0.322139 0.582714 0.900167 0.054 Uiso 1 1 calc R . . . .
C34 C -0.1924(6) 0.68962(13) 0.9415(2) 0.0475(12) Uani 1 1 d . . . . .
H34 H -0.286965 0.680329 0.949449 0.057 Uiso 1 1 calc R . . . .
C47 C -0.0473(5) 0.62686(13) 0.83706(17) 0.0416(11) Uani 1 1 d . . . . .
C44 C 0.0163(7) 0.57060(13) 1.0183(2) 0.0567(15) Uani 1 1 d . . . . .
H44 H 0.041992 0.556241 1.044790 0.068 Uiso 1 1 calc R . . . .
B1 B -0.1273(6) 0.63559(14) 0.8912(2) 0.0339(11) Uani 1 1 d . . . . .
C36 C -0.3954(6) 0.65412(16) 0.8577(2) 0.0527(13) Uani 1 1 d . . . . .
H36 H -0.352850 0.674928 0.852579 0.063 Uiso 1 1 calc R . . . .
C39 C -0.5265(6) 0.59459(16) 0.87111(19) 0.0525(13) Uani 1 1 d . . . . .
H39 H -0.570870 0.573944 0.876165 0.063 Uiso 1 1 calc R . . . .
C32 C -0.0233(8) 0.73447(14) 0.9510(3) 0.0646(17) Uani 1 1 d . . . . .
H32 H -0.001258 0.755277 0.964275 0.078 Uiso 1 1 calc R . . . .
C23 C 0.7713(7) 0.67696(15) 0.6347(3) 0.0676(18) Uani 1 1 d . . . . .
H23A H 0.679974 0.690290 0.630195 0.081 Uiso 1 1 calc R . . . .
H23B H 0.833525 0.687389 0.660898 0.081 Uiso 1 1 calc R . . . .
C25 C -0.4021(6) 0.32718(12) 0.5438(2) 0.0445(10) Uani 1 1 d D U . . .
H25A H -0.461867 0.322971 0.513223 0.053 Uiso 0.847(11) 1 calc R . P C 1
H25B H -0.468336 0.337771 0.568733 0.053 Uiso 0.847(11) 1 calc R . P C 1
H25C H -0.423210 0.313300 0.514414 0.053 Uiso 0.153(11) 1 calc R . P C 2
H25D H -0.492581 0.340474 0.550205 0.053 Uiso 0.153(11) 1 calc R . P C 2
C37 C -0.5442(6) 0.64867(18) 0.8433(2) 0.0638(16) Uani 1 1 d . . . . .
H37 H -0.600768 0.665802 0.828907 0.077 Uiso 1 1 calc R . . . .
C49 C -0.0134(7) 0.65009(17) 0.8011(2) 0.0606(15) Uani 1 1 d D . . . .
H49 H -0.034561 0.672455 0.805335 0.073 Uiso 0.4 1 calc R . P D 1
H49A H -0.037564 0.671586 0.810828 0.073 Uiso 0.6 1 calc R . P E 2
C43 C -0.1123(7) 0.58972(16) 1.0201(2) 0.0567(15) Uani 1 1 d . . . . .
H43 H -0.173444 0.589199 1.049288 0.068 Uiso 1 1 calc R . . . .
C26A C -0.3452(9) 0.29547(17) 0.5649(3) 0.0567(17) Uani 0.847(11) 1 d D U P C 1
H26A H -0.430585 0.280228 0.567337 0.068 Uiso 0.847(11) 1 calc R . P C 1
H26B H -0.272068 0.286165 0.540937 0.068 Uiso 0.847(11) 1 calc R . P C 1
C33 C -0.1573(7) 0.71980(15) 0.9606(2) 0.0608(16) Uani 1 1 d . . . . .
H33 H -0.228818 0.730635 0.981056 0.073 Uiso 1 1 calc R . . . .
C50A C 0.030(3) 0.5804(4) 0.7807(6) 0.039(4) Uani 0.4 1 d D U P F 1
H50A H 0.032775 0.557668 0.775222 0.046 Uiso 0.4 1 calc R . P F 1
C52A C 0.058(3) 0.6368(4) 0.7562(8) 0.045(5) Uani 0.4 1 d D U P F 1
H52A H 0.093035 0.651596 0.731541 0.055 Uiso 0.4 1 calc R . P F 1
C51A C 0.078(2) 0.6033(3) 0.7471(7) 0.043(4) Uani 0.4 1 d D U P F 1
H51A H 0.126457 0.596518 0.717023 0.051 Uiso 0.4 1 calc R . P F 1
C24 C 0.8578(9) 0.6765(2) 0.5863(3) 0.089(2) Uani 1 1 d . . . . .
H24A H 0.797291 0.666141 0.560206 0.133 Uiso 1 1 calc GR . . . .
H24B H 0.951297 0.664401 0.590975 0.133 Uiso 1 1 calc GR . . . .
H24C H 0.881241 0.698768 0.576261 0.133 Uiso 1 1 calc GR . . . .
C27A C -0.2717(9) 0.29784(17) 0.6154(3) 0.070(2) Uani 0.847(11) 1 d D U P C 1
H27A H -0.346758 0.304599 0.640708 0.084 Uiso 0.847(11) 1 calc R . P C 1
H27B H -0.191470 0.314397 0.614397 0.084 Uiso 0.847(11) 1 calc R . P C 1
C28A C -0.204(2) 0.2650(4) 0.6304(7) 0.126(5) Uani 0.847(11) 1 d D U P C 1
H28A H -0.283815 0.248583 0.630965 0.189 Uiso 0.847(11) 1 calc GR . P C 1
H28B H -0.158956 0.266686 0.663738 0.189 Uiso 0.847(11) 1 calc GR . P C 1
H28C H -0.127465 0.258729 0.605955 0.189 Uiso 0.847(11) 1 calc GR . P C 1
C51B C 0.0829(18) 0.6160(4) 0.7422(5) 0.061(3) Uani 0.6 1 d D U P F 2
H51B H 0.129963 0.611471 0.711017 0.074 Uiso 0.6 1 calc R . P F 2
C52B C 0.048(3) 0.6476(4) 0.7545(6) 0.073(5) Uani 0.6 1 d D U P F 2
H52B H 0.065445 0.665567 0.732941 0.087 Uiso 0.6 1 calc R . P F 2
C50B C 0.0493(17) 0.5906(3) 0.7752(5) 0.051(3) Uani 0.6 1 d D U P F 2
H50B H 0.075133 0.569281 0.765250 0.061 Uiso 0.6 1 calc R . P F 2
C27B C -0.249(5) 0.2828(10) 0.5802(17) 0.071(6) Uani 0.153(11) 1 d D U P C 2
H27C H -0.157214 0.293254 0.566635 0.085 Uiso 0.153(11) 1 calc R . P C 2
H27D H -0.277495 0.264253 0.558685 0.085 Uiso 0.153(11) 1 calc R . P C 2
C26B C -0.375(5) 0.3063(11) 0.5877(14) 0.064(10) Uani 0.153(11) 1 d D U P C 2
H26C H -0.468072 0.294103 0.595283 0.077 Uiso 0.153(11) 1 calc R . P C 2
H26D H -0.352338 0.320124 0.617076 0.077 Uiso 0.153(11) 1 calc R . P C 2
C28B C -0.231(13) 0.273(2) 0.636(2) 0.098(11) Uani 0.153(11) 1 d D U P C 2
H28D H -0.150228 0.257067 0.639333 0.148 Uiso 0.153(11) 1 calc R . P C 2
H28E H -0.206591 0.292220 0.656019 0.148 Uiso 0.153(11) 1 calc R . P C 2
H28F H -0.325283 0.263602 0.648174 0.148 Uiso 0.153(11) 1 calc R . P C 2


_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
Ag1 C18 2.079(2) 2_565 ?
Ag1 C1 2.075(2) . ?
C6 C7 1.389(6) . ?
C6 C15 1.441(6) . ?
C6 C5 1.426(6) . ?
C18 N4 1.4200 . ?
C18 N3 1.4200 . ?
N4 C20 1.4200 . ?
N4 C25 1.393(5) . ?
C20 C19 1.4200 . ?
C19 N3 1.4200 . ?
N3 C11 1.363(5) . ?
C13 C14 1.384(7) . ?
C13 C8 1.427(6) . ?
C13 C12 1.433(6) . ?
C46 C41 1.387(7) . ?
C46 C45 1.409(8) . ?
C14 C15 1.382(7) . ?
C8 C7 1.393(7) . ?
C8 C9 1.427(6) . ?
C42 C41 1.382(8) . ?
C42 C43 1.376(8) . ?
C12 C11 1.362(6) . ?
C9 C10 1.359(6) . ?
C15 C16 1.441(6) . ?
C29 C30 1.402(7) . ?
C29 C34 1.412(7) . ?
C29 B1 1.628(7) . ?
C11 C10 1.420(6) . ?
C35 C40 1.396(7) . ?
C35 B1 1.651(7) . ?
C35 C36 1.396(7) . ?
C22 C21 1.512(8) . ?
C22 C23 1.507(8) . ?
C16 C17 1.360(7) . ?
C41 B1 1.660(7) . ?
C21 N1 1.379(6) . ?
C45 C44 1.365(9) . ?
C2 C3 1.4200 . ?
C2 N1 1.4200 . ?
C3 N2 1.4200 . ?
N2 C1 1.4200 . ?
N2 C4 1.364(5) . ?
C1 N1 1.4200 . ?
C17 C4 1.413(7) . ?
C5 C4 1.357(6) . ?
C30 C31 1.381(8) . ?
C48 C47 1.397(8) . ?
C48 C50A 1.352(15) . ?
C48 C50B 1.428(12) . ?
C31 C32 1.403(9) . ?
C38 C39 1.376(9) . ?
C38 C37 1.362(10) . ?
C40 C39 1.402(7) . ?
C34 C33 1.383(8) . ?
C47 B1 1.650(7) . ?
C47 C49 1.390(8) . ?
C44 C43 1.392(9) . ?
C36 C37 1.399(8) . ?
C32 C33 1.363(9) . ?
C23 C24 1.503(10) . ?
C25 C26A 1.513(9) . ?
C25 C26B 1.47(2) . ?
C49 C52A 1.464(17) . ?
C49 C52B 1.364(14) . ?
C26A C27A 1.501(11) . ?
C50A C51A 1.373(16) . ?
C52A C51A 1.419(16) . ?
C27A C28A 1.538(12) . ?
C51B C52B 1.381(15) . ?
C51B C50B 1.403(15) . ?
C27B C26B 1.50(3) . ?
C27B C28B 1.55(3) . ?

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
C1 Ag1 C18 176.93(11) . 2_565 ?
C7 C6 C15 118.2(4) . . ?
C7 C6 C5 122.6(4) . . ?
C5 C6 C15 119.2(4) . . ?
N4 C18 Ag1 122.43(15) . 2_565 ?
N4 C18 N3 108.0 . . ?
N3 C18 Ag1 129.31(15) . 2_565 ?
C18 N4 C20 108.0 . . ?
C25 N4 C18 126.7(3) . . ?
C25 N4 C20 125.3(3) . . ?
N4 C20 C19 108.0 . . ?
N3 C19 C20 108.0 . . ?
C19 N3 C18 108.0 . . ?
C11 N3 C18 126.5(3) . . ?
C11 N3 C19 125.5(3) . . ?
C14 C13 C8 119.4(4) . . ?
C14 C13 C12 121.9(4) . . ?
C8 C13 C12 118.7(4) . . ?
C41 C46 C45 121.2(5) . . ?
C15 C14 C13 121.7(4) . . ?
C13 C8 C9 118.7(4) . . ?
C7 C8 C13 118.9(4) . . ?
C7 C8 C9 122.4(4) . . ?
C6 C7 C8 122.1(4) . . ?
C43 C42 C41 122.6(5) . . ?
C11 C12 C13 120.2(4) . . ?
C10 C9 C8 121.3(4) . . ?
C6 C15 C16 117.4(4) . . ?
C14 C15 C6 119.6(4) . . ?
C14 C15 C16 123.0(4) . . ?
C30 C29 C34 114.0(5) . . ?
C30 C29 B1 122.9(4) . . ?
C34 C29 B1 122.7(4) . . ?
N3 C11 C10 117.2(4) . . ?
C12 C11 N3 121.5(4) . . ?
C12 C11 C10 121.3(4) . . ?
C40 C35 B1 122.5(4) . . ?
C36 C35 C40 115.6(5) . . ?
C36 C35 B1 121.6(5) . . ?
C9 C10 C11 119.8(4) . . ?
C23 C22 C21 113.1(5) . . ?
C17 C16 C15 121.6(4) . . ?
C46 C41 B1 124.4(4) . . ?
C42 C41 C46 116.0(5) . . ?
C42 C41 B1 119.6(4) . . ?
N1 C21 C22 112.3(4) . . ?
C44 C45 C46 122.1(5) . . ?
C3 C2 N1 108.0 . . ?
C2 C3 N2 108.0 . . ?
C1 N2 C3 108.0 . . ?
C4 N2 C3 126.0(3) . . ?
C4 N2 C1 126.0(3) . . ?
N2 C1 Ag1 127.27(16) . . ?
N2 C1 N1 108.0 . . ?
N1 C1 Ag1 124.71(16) . . ?
C21 N1 C2 126.0(3) . . ?
C21 N1 C1 125.9(3) . . ?
C1 N1 C2 108.0 . . ?
C16 C17 C4 119.6(4) . . ?
C4 C5 C6 120.2(4) . . ?
C31 C30 C29 124.1(5) . . ?
C47 C48 C50B 115.4(7) . . ?
C50A C48 C47 134.4(9) . . ?
N2 C4 C17 117.4(4) . . ?
C5 C4 N2 120.7(4) . . ?
C5 C4 C17 121.8(4) . . ?
C30 C31 C32 119.5(6) . . ?
C37 C38 C39 119.1(5) . . ?
C35 C40 C39 122.2(5) . . ?
C33 C34 C29 122.2(5) . . ?
C48 C47 B1 121.1(5) . . ?
C49 C47 C48 115.6(5) . . ?
C49 C47 B1 123.1(5) . . ?
C45 C44 C43 116.3(5) . . ?
C29 B1 C35 112.1(4) . . ?
C29 B1 C41 105.2(4) . . ?
C29 B1 C47 113.5(4) . . ?
C35 B1 C41 110.8(4) . . ?
C47 B1 C35 103.0(4) . . ?
C47 B1 C41 112.4(4) . . ?
C35 C36 C37 122.1(6) . . ?
C38 C39 C40 120.2(6) . . ?
C33 C32 C31 118.1(5) . . ?
C24 C23 C22 113.6(6) . . ?
N4 C25 C26A 110.7(5) . . ?
N4 C25 C26B 114(2) . . ?
C38 C37 C36 120.8(6) . . ?
C47 C49 C52A 113.6(9) . . ?
C52B C49 C47 131.7(10) . . ?
C42 C43 C44 121.7(6) . . ?
C27A C26A C25 115.0(6) . . ?
C32 C33 C34 122.0(6) . . ?
C48 C50A C51A 110.2(12) . . ?
C51A C52A C49 124.2(13) . . ?
C50A C51A C52A 121.4(14) . . ?
C26A C27A C28A 110.2(11) . . ?
C52B C51B C50B 120.7(12) . . ?
C49 C52B C51B 112.1(13) . . ?
C51B C50B C48 124.2(11) . . ?
C26B C27B C28B 97(4) . . ?
C25 C26B C27B 113(3) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.468 0.000 -0.107 187 24 ' '
2 0.008 0.500 -0.107 187 24 ' '
3 0.557 0.250 0.280 248 32 ' '
4 0.926 0.750 0.280 248 32 ' '
5 -0.009 0.000 0.393 187 24 ' '
6 0.505 0.500 0.393 187 24 ' '
7 0.926 0.250 0.780 248 32 ' '
8 0.557 0.750 0.780 248 32 ' '

_platon_squeeze_void_probe_radius 1.20
_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_h19111702_a
_database_code_depnum_ccdc_archive 'CCDC 1995083'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-12-13
_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         
'3.5(C F3 O3 S), 0.5(H4 O2), C56 H39.5 N8, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C61.50 H44.50 F10.50 N9 O11.50 S3.50'
_chemical_formula_weight         1405.27
_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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.0294(8)
_cell_length_b                   19.1408(16)
_cell_length_c                   19.9693(18)
_cell_angle_alpha                90
_cell_angle_beta                 94.970(3)
_cell_angle_gamma                90
_cell_volume                     3057.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0505 after correction.
The Ratio of minimum to maximum transmission is 0.9057.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36901
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4121
_reflns_number_total             5783
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         5783
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.057
_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)+(0.1135P)²+3.7930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2131
_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, All O(H,H) groups
2. Restrained distances
 F4A-C30 \\sim F4B-C30
 with sigma of 0.02
 F2A-C29 \\sim F2B-C29
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F4A \\sim F4B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O8A \\sim O8B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6A) = Uanis(O6B)
Uanis(O7A) = Uanis(O7B)
4. Others
 Fixed Sof: S3(0.35) S4B(0.15) H1B(0.5) H4(0.75) F4A(0.3) F2B(0.5) F7(0.8)
 F8(0.4) O8A(0.5) C32(0.4) O9A(0.25) O9B(0.15) S4A(0.25) O8B(0.3) H34B(0.5)
 H34C(0.5) F2A(0.5) F4B(0.2) O7A(0.28) O6A(0.56) C31(0.35) F6(0.35) F5(0.7)
 O6B(0.07) O7B(0.14)
5.a Free rotating group:
 O1(H1B,H1C)
5.b Ternary CH refined with riding coordinates:
 C12(H12), C19(H19)
5.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C14(H14), N4(H4), C17(H17), C10(H10), C21(H21), C1(H1A), C16(H16),
 C9(H9), C24(H24), C22(H22), C6(H6), C3(H3), C25(H25), C27(H27), C5(H5),
 C26(H26), C4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S2 S 0.39099(17) 0.250000 1.03221(7) 0.0377(3) Uani 1 2 d S T P B .
S1 S 0.91641(17) 0.250000 1.24055(7) 0.0413(4) Uani 1 2 d S T P C .
S3 S 0.5957(3) 0.250000 0.49222(9) 0.0419(5) Uani 0.7 2 d S T P . .
S4B S 1.1341(9) 0.250000 0.6924(3) 0.0512(18) Uani 0.3 2 d S T P A 1
F1 F 1.0025(5) 0.250000 1.11663(17) 0.0628(10) Uani 1 2 d S T P C .
O1 O 0.6477(5) 0.750000 0.6766(2) 0.0462(9) Uani 1 2 d S T P . .
H1B H 0.745682 0.733224 0.684429 0.069 Uiso 0.5 1 d G . . . .
H1C H 0.613387 0.750180 0.636883 0.069 Uiso 1 2 d GS T P . .
N2 N 0.5798(4) 0.44105(15) 1.19646(14) 0.0335(7) Uani 1 1 d . . . . .
O4 O 0.3991(4) 0.31312(15) 1.07032(15) 0.0606(8) Uani 1 1 d . . . . .
O2 O 1.0167(5) 0.250000 1.3038(2) 0.0553(11) Uani 1 2 d S T P . .
O5 O 0.2698(5) 0.250000 0.9764(2) 0.0627(12) Uani 1 2 d S T P . .
N3 N 0.8304(4) 0.42774(16) 0.73373(15) 0.0378(7) Uani 1 1 d . . . . .
F3 F 0.6025(4) 0.19406(15) 0.9557(2) 0.0954(12) Uani 1 1 d . . . . .
N1 N 0.4795(4) 0.36951(17) 1.26775(15) 0.0417(8) Uani 1 1 d . . . . .
H1 H 0.432718 0.332321 1.284005 0.050 Uiso 1 1 calc R . . . .
C18 C 0.9362(4) 0.41914(17) 0.94343(17) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.8377(4) 0.48410(18) 0.84419(17) 0.0303(7) Uani 1 1 d . . . . .
H14 H 0.793756 0.525719 0.823615 0.036 Uiso 1 1 calc R . . . .
O3 O 0.8274(5) 0.1873(2) 1.22742(18) 0.0842(12) Uani 1 1 d . . . . .
C13 C 0.8734(4) 0.48071(17) 0.91310(16) 0.0282(7) Uani 1 1 d . . . . .
C15 C 0.8670(4) 0.42563(18) 0.80535(17) 0.0336(8) Uani 1 1 d . . . . .
N4 N 0.7579(5) 0.38900(19) 0.63303(16) 0.0538(9) Uani 1 1 d . . . . .
H4 H 0.718471 0.361287 0.600237 0.065 Uiso 0.75 1 calc R . . . .
C12 C 0.8499(4) 0.54208(16) 0.95933(16) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.772519 0.576358 0.935000 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7694(4) 0.51608(17) 1.02052(17) 0.0293(7) Uani 1 1 d . . . . .
C17 C 0.9652(4) 0.36134(18) 0.90347(18) 0.0341(8) Uani 1 1 d . . . . .
H17 H 1.007878 0.319398 0.923771 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6437(4) 0.55218(18) 1.04888(17) 0.0313(8) Uani 1 1 d . . . . .
H10 H 0.600309 0.593862 1.028263 0.038 Uiso 1 1 calc R . . . .
C19 C 0.9756(4) 0.41897(17) 1.01863(16) 0.0286(7) Uani 1 1 d . . . . .
H19 H 0.983783 0.369429 1.034481 0.034 Uiso 1 1 calc R . . . .
C20 C 0.8301(4) 0.45404(17) 1.04984(16) 0.0285(7) Uani 1 1 d . . . . .
C21 C 0.7658(4) 0.42852(18) 1.10726(16) 0.0304(7) Uani 1 1 d . . . . .
H21 H 0.805848 0.385908 1.127047 0.037 Uiso 1 1 calc R . . . .
C1 C 0.5122(4) 0.37833(19) 1.20394(18) 0.0370(8) Uani 1 1 d . . . . .
H1A H 0.490465 0.344915 1.169106 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6421(4) 0.46635(18) 1.13522(16) 0.0305(7) Uani 1 1 d . . . . .
C16 C 0.9320(5) 0.36486(19) 0.83454(18) 0.0379(8) Uani 1 1 d . . . . .
H16 H 0.953719 0.325752 0.807320 0.045 Uiso 1 1 calc R . . . .
C9 C 0.5805(4) 0.52815(18) 1.10697(17) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.496316 0.553631 1.127065 0.039 Uiso 1 1 calc R . . . .
C2 C 0.5306(5) 0.4278(2) 1.30403(18) 0.0413(9) Uani 1 1 d . . . . .
C7 C 0.5950(5) 0.4742(2) 1.25923(18) 0.0383(9) Uani 1 1 d . . . . .
C23 C 0.8748(5) 0.4797(2) 0.68864(18) 0.0398(9) Uani 1 1 d . . . . .
F4A F 0.7299(13) 0.250000 1.0326(7) 0.097(4) Uani 0.6 2 d DS TU P B 1
C24 C 0.9496(5) 0.5442(2) 0.6980(2) 0.0450(10) Uani 1 1 d . . . . .
H24 H 0.984790 0.561289 0.741629 0.054 Uiso 1 1 calc R . . . .
F2B F 1.136(2) 0.3149(9) 1.1830(9) 0.112(6) Uani 0.5 1 d D . . C 1
C22 C 0.7605(6) 0.3750(2) 0.6976(2) 0.0483(10) Uani 1 1 d . . . . .
H22 H 0.718784 0.333332 0.715959 0.058 Uiso 1 1 calc R . . . .
C28 C 0.8267(6) 0.4540(2) 0.62502(19) 0.0463(10) Uani 1 1 d . . . . .
C6 C 0.6607(5) 0.5387(2) 1.2790(2) 0.0480(10) Uani 1 1 d . . . . .
H6 H 0.705232 0.570067 1.248345 0.058 Uiso 1 1 calc R . . . .
C3 C 0.5276(6) 0.4435(3) 1.3717(2) 0.0533(11) Uani 1 1 d . . . . .
H3 H 0.483861 0.411817 1.402344 0.064 Uiso 1 1 calc R . . . .
C25 C 0.9707(6) 0.5827(2) 0.6411(2) 0.0586(12) Uani 1 1 d . . . . .
H25 H 1.019424 0.627869 0.645864 0.070 Uiso 1 1 calc R . . . .
C27 C 0.8500(7) 0.4921(3) 0.5677(2) 0.0616(13) Uani 1 1 d . . . . .
H27 H 0.817711 0.474215 0.524102 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6570(6) 0.5542(3) 1.3465(2) 0.0635(13) Uani 1 1 d . . . . .
H5 H 0.700032 0.597777 1.362783 0.076 Uiso 1 1 calc R . . . .
C26 C 0.9228(7) 0.5575(3) 0.5768(2) 0.0631(13) Uani 1 1 d . . . . .
H26 H 0.940257 0.585471 0.538718 0.076 Uiso 1 1 calc R . . . .
C30 C 0.5875(8) 0.250000 0.9939(4) 0.0595(18) Uani 1 2 d DS T P . .
C4 C 0.5916(7) 0.5074(3) 1.3917(2) 0.0652(13) Uani 1 1 d . . . . .
H4A H 0.591675 0.520373 1.437661 0.078 Uiso 1 1 calc R . . . .
F7 F 1.1349(9) 0.3059(2) 0.5576(2) 0.130(2) Uani 0.8 1 d . . . A .
C29 C 1.0687(8) 0.250000 1.1792(3) 0.0580(17) Uani 1 2 d DS T P . .
F8 F 1.3368(9) 0.250000 0.6069(4) 0.132(3) Uani 0.8 2 d S T P A .
O8A O 1.1138(9) 0.3166(3) 0.6989(3) 0.0517(15) Uani 0.5 1 d . U . A 2
C32 C 1.1754(14) 0.250000 0.5934(5) 0.071(3) Uani 0.8 2 d S T P . .
O9A O 0.8896(12) 0.250000 0.6297(6) 0.071(3) Uani 0.5 2 d S T P A 2
O9B O 0.9554(18) 0.250000 0.6946(8) 0.060(4) Uani 0.3 2 d S T P A 1
S4A S 1.0619(6) 0.250000 0.6633(2) 0.0507(9) Uani 0.5 2 d S T P A 2
O8B O 1.232(2) 0.2923(10) 0.7133(6) 0.111(5) Uani 0.3 1 d . U . A 1
N5 N 0.5792(10) 0.250000 0.7675(4) 0.089(2) Uani 1 2 d S T P . .
C33 C 0.4774(19) 0.250000 0.8022(7) 0.197(9) Uani 1 2 d S T P . .
C34 C 0.312(2) 0.250000 0.8283(7) 0.234(10) Uani 1 2 d S T P . .
H34A H 0.325644 0.250000 0.877529 0.351 Uiso 1 2 calc RS T P . .
H34B H 0.250489 0.291804 0.812377 0.351 Uiso 0.5 1 calc R . . . .
H34C H 0.250489 0.208196 0.812377 0.351 Uiso 0.5 1 calc R . . . .
F2A F 1.188(2) 0.2966(9) 1.1880(7) 0.124(8) Uani 0.5 1 d D . . C 2
F4B F 0.687(2) 0.250000 1.0520(10) 0.125(8) Uani 0.4 2 d DS TU P B 2
O7A O 0.4329(15) 0.250000 0.4492(6) 0.056(3) Uani 0.56 2 d S T P D 1
O6A O 0.6166(8) 0.3174(3) 0.5239(3) 0.0755(19) Uani 0.56 1 d . . . D 1
C31 C 0.7490(11) 0.250000 0.4307(4) 0.0468(19) Uani 0.7 2 d S T P D .
F6 F 0.8867(11) 0.250000 0.4558(4) 0.219(8) Uani 0.7 2 d S T P . .
F5 F 0.7179(7) 0.3010(3) 0.3879(3) 0.1142(19) Uani 0.7 1 d . . . . .
O6B O 0.671(5) 0.250000 0.5606(16) 0.0755(19) Uani 0.14 2 d S T P D 2
O7B O 0.478(4) 0.268(2) 0.4632(16) 0.056(3) Uani 0.14 1 d . . . D .


_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
S2 O4 1.426(3) . ?
S2 O4 1.426(3) 4_565 ?
S2 O5 1.414(4) . ?
S2 C30 1.812(7) . ?
S1 O2 1.438(4) . ?
S1 O3 1.410(3) . ?
S1 O3 1.410(3) 4_565 ?
S1 C29 1.805(6) . ?
S3 O7A 1.501(10) . ?
S3 O6A 1.440(5) 4_565 ?
S3 O6A 1.440(5) . ?
S3 C31 1.813(9) . ?
S3 O6B 1.44(3) . ?
S3 O7B 1.12(3) . ?
S3 O7B 1.12(3) 4_565 ?
S4B C32 2.033(12) . ?
S4B O9B 1.440(16) . ?
S4B O8B 1.177(14) . ?
S4B O8B 1.178(14) 4_565 ?
F1 C29 1.314(7) . ?
N2 C1 1.331(5) . ?
N2 C8 1.444(4) . ?
N2 C7 1.401(5) . ?
N3 C15 1.436(4) . ?
N3 C23 1.408(5) . ?
N3 C22 1.336(5) . ?
F3 C30 1.326(6) . ?
N1 C1 1.334(4) . ?
N1 C2 1.374(5) . ?
C18 C13 1.399(5) . ?
C18 C17 1.395(5) . ?
C18 C19 1.508(5) . ?
C14 C13 1.383(5) . ?
C14 C15 1.393(5) . ?
C13 C12 1.516(4) . ?
C15 C16 1.383(5) . ?
N4 C22 1.316(5) . ?
N4 C28 1.377(6) . ?
C12 C11 1.515(4) . ?
C12 C19 1.615(5) 3_767 ?
C11 C10 1.384(5) . ?
C11 C20 1.393(5) . ?
C17 C16 1.381(5) . ?
C10 C9 1.385(5) . ?
C19 C20 1.526(4) . ?
C20 C21 1.387(5) . ?
C21 C8 1.385(5) . ?
C8 C9 1.383(5) . ?
C2 C7 1.391(5) . ?
C2 C3 1.386(5) . ?
C7 C6 1.386(6) . ?
C23 C24 1.378(6) . ?
C23 C28 1.386(5) . ?
F4A C30 1.324(11) . ?
C24 C25 1.377(6) . ?
F2B C29 1.353(12) . ?
C28 C27 1.383(6) . ?
C6 C5 1.382(6) . ?
C3 C4 1.373(7) . ?
C25 C26 1.396(6) . ?
C27 C26 1.387(7) . ?
C5 C4 1.406(7) . ?
C30 F4B 1.352(17) . ?
F7 C32 1.312(7) . ?
C29 F2A 1.308(11) 4_565 ?
C29 F2A 1.308(11) . ?
F8 C32 1.300(12) . ?
O8A S4A 1.501(7) . ?
C32 S4A 1.731(11) . ?
O9A S4A 1.484(12) . ?
O8B O8B 1.62(4) 4_565 ?
N5 C33 1.117(12) . ?
C33 C34 1.47(2) . ?
O7A O7B 0.55(3) . ?
O7A O7B 0.55(3) 4_565 ?
C31 F6 1.174(11) . ?
C31 F5 1.307(7) 4_565 ?
C31 F5 1.307(7) . ?
O7B O7B 0.67(8) 4_565 ?

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
O4 S2 O4 115.8(3) 4_565 . ?
O4 S2 C30 102.9(2) . . ?
O4 S2 C30 102.9(2) 4_565 . ?
O5 S2 O4 114.64(16) . . ?
O5 S2 O4 114.64(17) . 4_565 ?
O5 S2 C30 103.4(3) . . ?
O2 S1 C29 103.6(3) . . ?
O3 S1 O2 113.55(19) 4_565 . ?
O3 S1 O2 113.54(19) . . ?
O3 S1 O3 116.7(4) 4_565 . ?
O3 S1 C29 103.64(19) . . ?
O3 S1 C29 103.64(19) 4_565 . ?
O7A S3 C31 102.8(6) . . ?
O6A S3 O7A 108.3(4) 4_565 . ?
O6A S3 O7A 108.3(4) . . ?
O6A S3 O6A 127.2(6) . 4_565 ?
O6A S3 C31 103.7(3) . . ?
O6A S3 C31 103.7(3) 4_565 . ?
O6B S3 C31 112.9(15) . . ?
O7B S3 O7A 17.7(18) . . ?
O7B S3 O7A 17.7(18) 4_565 . ?
O7B S3 O6A 91.1(19) . . ?
O7B S3 O6A 124.0(19) . 4_565 ?
O7B S3 O6A 91.1(19) 4_565 4_565 ?
O7B S3 O6A 124.0(19) 4_565 . ?
O7B S3 C31 104(2) 4_565 . ?
O7B S3 C31 104(2) . . ?
O7B S3 O6B 139(2) . . ?
O7B S3 O6B 139(2) 4_565 . ?
O7B S3 O7B 35(4) . 4_565 ?
O9B S4B C32 106.0(8) . . ?
O8B S4B C32 100.7(7) . . ?
O8B S4B C32 100.7(7) 4_565 . ?
O8B S4B O9B 128.5(11) . . ?
O8B S4B O9B 128.5(11) 4_565 . ?
O8B S4B O8B 87(2) . 4_565 ?
C1 N2 C8 124.9(3) . . ?
C1 N2 C7 108.2(3) . . ?
C7 N2 C8 126.6(3) . . ?
C23 N3 C15 128.0(3) . . ?
C22 N3 C15 123.8(3) . . ?
C22 N3 C23 107.9(3) . . ?
C1 N1 C2 109.1(3) . . ?
C13 C18 C19 118.0(3) . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 C19 122.5(3) . . ?
C13 C14 C15 119.1(3) . . ?
C18 C13 C12 116.6(3) . . ?
C14 C13 C18 120.4(3) . . ?
C14 C13 C12 122.9(3) . . ?
C14 C15 N3 120.1(3) . . ?
C16 C15 N3 118.7(3) . . ?
C16 C15 C14 121.1(3) . . ?
C22 N4 C28 109.0(3) . . ?
C13 C12 C19 111.9(3) . 3_767 ?
C11 C12 C13 108.7(3) . . ?
C11 C12 C19 110.6(3) . 3_767 ?
C10 C11 C12 122.9(3) . . ?
C10 C11 C20 119.6(3) . . ?
C20 C11 C12 117.5(3) . . ?
C16 C17 C18 120.3(3) . . ?
C11 C10 C9 120.7(3) . . ?
C18 C19 C12 111.9(3) . 3_767 ?
C18 C19 C20 107.7(3) . . ?
C20 C19 C12 111.3(3) . 3_767 ?
C11 C20 C19 117.1(3) . . ?
C21 C20 C11 120.4(3) . . ?
C21 C20 C19 122.4(3) . . ?
C8 C21 C20 118.7(3) . . ?
N2 C1 N1 109.7(3) . . ?
C21 C8 N2 118.6(3) . . ?
C9 C8 N2 119.6(3) . . ?
C9 C8 C21 121.8(3) . . ?
C17 C16 C15 119.6(3) . . ?
C8 C9 C10 118.8(3) . . ?
N1 C2 C7 106.9(3) . . ?
N1 C2 C3 131.3(4) . . ?
C3 C2 C7 121.9(4) . . ?
C2 C7 N2 106.1(3) . . ?
C6 C7 N2 131.3(3) . . ?
C6 C7 C2 122.5(4) . . ?
C24 C23 N3 132.6(3) . . ?
C24 C23 C28 121.7(4) . . ?
C28 C23 N3 105.6(3) . . ?
C25 C24 C23 116.8(4) . . ?
N4 C22 N3 110.2(4) . . ?
N4 C28 C23 107.3(3) . . ?
N4 C28 C27 131.0(4) . . ?
C27 C28 C23 121.7(4) . . ?
C5 C6 C7 115.4(4) . . ?
C4 C3 C2 116.1(4) . . ?
C24 C25 C26 122.1(4) . . ?
C28 C27 C26 116.9(4) . . ?
C6 C5 C4 122.0(5) . . ?
C27 C26 C25 120.8(4) . . ?
F3 C30 S2 111.6(3) . . ?
F3 C30 S2 111.6(3) 4_565 . ?
F3 C30 F3 107.7(6) . 4_565 ?
F3 C30 F4B 114.7(6) 4_565 . ?
F3 C30 F4B 114.7(6) . . ?
F4A C30 S2 119.6(8) . . ?
F4A C30 F3 102.7(5) . 4_565 ?
F4A C30 F3 102.7(5) . . ?
F4B C30 S2 96.4(11) . . ?
C3 C4 C5 122.1(4) . . ?
F1 C29 S1 113.8(4) . . ?
F1 C29 F2B 100.4(9) . 4_565 ?
F1 C29 F2B 100.4(9) . . ?
F2B C29 S1 104.5(9) . . ?
F2B C29 S1 104.5(9) 4_565 . ?
F2B C29 F2B 133(2) . 4_565 ?
F2A C29 S1 116.0(8) . . ?
F2A C29 S1 116.0(8) 4_565 . ?
F2A C29 F1 111.0(8) . . ?
F2A C29 F1 111.0(8) 4_565 . ?
F7 C32 S4B 118.4(5) 4_565 . ?
F7 C32 S4B 118.4(5) . . ?
F7 C32 F7 109.4(8) 4_565 . ?
F7 C32 S4A 108.4(6) . . ?
F7 C32 S4A 108.4(6) 4_565 . ?
F8 C32 S4B 92.4(6) . . ?
F8 C32 F7 108.0(7) . 4_565 ?
F8 C32 F7 108.0(7) . . ?
F8 C32 S4A 114.7(7) . . ?
O8A S4A C32 103.8(3) 4_565 . ?
O8A S4A C32 103.8(3) . . ?
O9A S4A O8A 115.0(4) . . ?
O9A S4A C32 99.9(6) . . ?
S4B O8B O8B 46.5(10) . 4_565 ?
N5 C33 C34 162.5(17) . . ?
O7B O7A S3 38(4) . . ?
O7B O7A S3 38(4) 4_565 . ?
O7B O7A O7B 75(9) . 4_565 ?
F6 C31 S3 112.4(7) . . ?
F6 C31 F5 113.5(6) . . ?
F6 C31 F5 113.5(6) . 4_565 ?
F5 C31 S3 109.9(5) . . ?
F5 C31 S3 109.9(5) 4_565 . ?
F5 C31 F5 96.6(8) . 4_565 ?
O7A O7B S3 125(6) . . ?
O7A O7B O7B 52(4) . 4_565 ?
O7B O7B S3 72.5(18) 4_565 . ?

_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_h2020011202_a
_database_code_depnum_ccdc_archive 'CCDC 1995082'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_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         'C40 H28 N8'
_chemical_formula_sum            'C40 H28 N8'
_chemical_formula_weight         620.70
_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'
N N 0.0061 0.0033 '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                   9.2542(12)
_cell_length_b                   15.7442(18)
_cell_length_c                   9.9997(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.804(4)
_cell_angle_gamma                90
_cell_volume                     1451.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7231
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8807.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.423
_diffrn_reflns_theta_min         2.560
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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                2242
_reflns_number_total             2664
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.058
_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)+(0.0383P)²+0.6849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C9(H9), C16(H16), C18(H18), C10(H10), C19(H19), C20(H20),
 C1(H1), C17(H17), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N3 N 0.42132(14) 0.69684(8) 0.04282(13) 0.0278(3) Uani 1 1 d . . . . .
N2 N 1.02805(14) 0.47443(9) 0.79647(13) 0.0277(3) Uani 1 1 d . . . . .
N4 N 0.43960(16) 0.71401(9) -0.17519(14) 0.0344(4) Uani 1 1 d . . . . .
N1 N 1.18488(15) 0.42149(10) 0.95590(14) 0.0368(4) Uani 1 1 d . . . . .
C6 C 0.69264(16) 0.52952(9) 0.58385(15) 0.0229(3) Uani 1 1 d . . . . .
C11 C 0.45344(16) 0.67001(10) 0.17872(16) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.50539(15) 0.58833(10) 0.20347(15) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.519787 0.551170 0.130923 0.029 Uiso 1 1 calc R . . . .
C5 C 0.80038(16) 0.53087(10) 0.68914(16) 0.0246(3) Uani 1 1 d . . . . .
H5 H 0.793900 0.569029 0.761984 0.030 Uiso 1 1 calc R . . . .
C8 C 0.51832(16) 0.61676(10) 0.44145(15) 0.0238(3) Uani 1 1 d . . . . .
C13 C 0.53610(15) 0.56133(10) 0.33451(15) 0.0232(3) Uani 1 1 d . . . . .
C7 C 0.55526(16) 0.58258(10) 0.58201(15) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.574144 0.631786 0.644250 0.028 Uiso 1 1 calc R . . . .
C9 C 0.46220(17) 0.69727(10) 0.41470(16) 0.0271(4) Uani 1 1 d . . . . .
H9 H 0.446477 0.734397 0.486959 0.033 Uiso 1 1 calc R . . . .
C16 C 0.82213(16) 0.41919(10) 0.47639(16) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.829059 0.380886 0.403804 0.031 Uiso 1 1 calc R . . . .
C18 C 0.50384(19) 0.68442(11) -0.06172(17) 0.0322(4) Uani 1 1 d . . . . .
H18 H 0.596263 0.657770 -0.054112 0.039 Uiso 1 1 calc R . . . .
C10 C 0.42876(17) 0.72422(10) 0.28356(17) 0.0292(4) Uani 1 1 d . . . . .
H10 H 0.389406 0.779209 0.265903 0.035 Uiso 1 1 calc R . . . .
C15 C 0.70407(16) 0.47351(10) 0.47663(15) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.91817(16) 0.47579(10) 0.68716(16) 0.0252(4) Uani 1 1 d . . . . .
C19 C 0.29709(18) 0.73685(11) -0.00803(18) 0.0339(4) Uani 1 1 d . . . . .
H19 H 0.218129 0.754529 0.040155 0.041 Uiso 1 1 calc R . . . .
C20 C 0.31018(18) 0.74600(11) -0.14134(17) 0.0341(4) Uani 1 1 d . . . . .
H20 H 0.239027 0.771226 -0.202908 0.041 Uiso 1 1 calc R . . . .
C14 C 0.57965(16) 0.47137(9) 0.36877(15) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.613477 0.443621 0.287012 0.028 Uiso 1 1 calc R . . . .
C1 C 1.08811(18) 0.40362(11) 0.85626(17) 0.0324(4) Uani 1 1 d . . . . .
H1 H 1.062772 0.347403 0.828879 0.039 Uiso 1 1 calc R . . . .
C17 C 0.92970(17) 0.42040(10) 0.58093(16) 0.0274(4) Uani 1 1 d . . . . .
H17 H 1.010884 0.383538 0.579965 0.033 Uiso 1 1 calc R . . . .
C3 C 1.09266(17) 0.54242(11) 0.86384(17) 0.0317(4) Uani 1 1 d . . . . .
H3 H 1.074077 0.600935 0.846804 0.038 Uiso 1 1 calc R . . . .
C2 C 1.18811(18) 0.50892(12) 0.95938(18) 0.0350(4) Uani 1 1 d . . . . .
H2 H 1.249353 0.541438 1.020815 0.042 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
N3 C11 1.430(2) . ?
N3 C18 1.359(2) . ?
N3 C19 1.371(2) . ?
N2 C4 1.4294(19) . ?
N2 C1 1.362(2) . ?
N2 C3 1.375(2) . ?
N4 C18 1.321(2) . ?
N4 C20 1.368(2) . ?
N1 C1 1.313(2) . ?
N1 C2 1.377(2) . ?
C6 C5 1.388(2) . ?
C6 C7 1.520(2) . ?
C6 C15 1.399(2) . ?
C11 C12 1.388(2) . ?
C11 C10 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.394(2) . ?
C8 C13 1.401(2) . ?
C8 C7 1.517(2) . ?
C8 C9 1.387(2) . ?
C13 C14 1.504(2) . ?
C7 H7 1.0000 . ?
C7 C14 1.620(2) 3_666 ?
C9 H9 0.9500 . ?
C9 C10 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(2) . ?
C16 C17 1.382(2) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
C15 C14 1.511(2) . ?
C4 C17 1.385(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.356(2) . ?
C20 H20 0.9500 . ?
C14 H14 1.0000 . ?
C1 H1 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.353(2) . ?
C2 H2 0.9500 . ?

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
C18 N3 C11 127.06(14) . . ?
C18 N3 C19 106.77(14) . . ?
C19 N3 C11 126.10(14) . . ?
C1 N2 C4 125.89(14) . . ?
C1 N2 C3 106.12(13) . . ?
C3 N2 C4 127.99(14) . . ?
C18 N4 C20 104.93(14) . . ?
C1 N1 C2 104.20(14) . . ?
C5 C6 C7 123.21(14) . . ?
C5 C6 C15 119.69(14) . . ?
C15 C6 C7 117.00(13) . . ?
C12 C11 N3 118.97(14) . . ?
C10 C11 N3 120.17(14) . . ?
C10 C11 C12 120.83(15) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.60(15) . . ?
C13 C12 H12 120.2 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.50(14) . . ?
C4 C5 H5 120.3 . . ?
C13 C8 C7 117.04(14) . . ?
C9 C8 C13 119.21(14) . . ?
C9 C8 C7 123.67(14) . . ?
C12 C13 C8 120.24(14) . . ?
C12 C13 C14 122.31(14) . . ?
C8 C13 C14 117.33(13) . . ?
C6 C7 H7 108.4 . . ?
C6 C7 C14 111.91(12) . 3_666 ?
C8 C7 C6 109.24(13) . . ?
C8 C7 H7 108.4 . . ?
C8 C7 C14 110.36(12) . 3_666 ?
C14 C7 H7 108.4 3_666 . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.77(15) . . ?
C10 C9 H9 119.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.50(15) . . ?
N3 C18 H18 124.2 . . ?
N4 C18 N3 111.62(15) . . ?
N4 C18 H18 124.2 . . ?
C11 C10 C9 119.25(15) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C6 C15 C14 117.34(13) . . ?
C16 C15 C6 119.99(14) . . ?
C16 C15 C14 122.55(14) . . ?
C5 C4 N2 120.36(14) . . ?
C17 C4 N2 118.77(14) . . ?
C17 C4 C5 120.86(14) . . ?
N3 C19 H19 127.1 . . ?
C20 C19 N3 105.80(15) . . ?
C20 C19 H19 127.1 . . ?
N4 C20 H20 124.6 . . ?
C19 C20 N4 110.88(15) . . ?
C19 C20 H20 124.6 . . ?
C13 C14 C7 111.36(12) . 3_666 ?
C13 C14 C15 108.37(12) . . ?
C13 C14 H14 108.7 . . ?
C7 C14 H14 108.7 3_666 . ?
C15 C14 C7 110.82(12) . 3_666 ?
C15 C14 H14 108.7 . . ?
N2 C1 H1 123.7 . . ?
N1 C1 N2 112.65(16) . . ?
N1 C1 H1 123.7 . . ?
C16 C17 C4 119.45(15) . . ?
C16 C17 H17 120.3 . . ?
C4 C17 H17 120.3 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 105.90(16) . . ?
C2 C3 H3 127.0 . . ?
N1 C2 H2 124.4 . . ?
C3 C2 N1 111.12(15) . . ?
C3 C2 H2 124.4 . . ?

_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_mo_h2019121501_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1995079'
loop_
_audit_author_name
_audit_author_address
'YingFeng Han'
;Northwest univeristy
China
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-11-24
_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         'C28 H18 N4'
_chemical_formula_sum            'C28 H18 N4'
_chemical_formula_weight         410.46
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4661(11)
_cell_length_b                   8.1703(13)
_cell_length_c                   10.3854(17)
_cell_angle_alpha                69.264(5)
_cell_angle_beta                 78.354(5)
_cell_angle_gamma                79.800(6)
_cell_volume                     499.20(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4245
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.9011.
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    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5617
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.697
_diffrn_reflns_theta_min         2.818
_diffrn_ambient_temperature      179.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_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                1903
_reflns_number_total             2082
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.147
_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)+(0.0463P)²+0.4098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C1, N2, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C11(H11), C9(H9), C1(H1), C4(H4), C6(H6), C3(H3), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N2 N 1.1561(3) 0.5877(2) 0.16214(16) 0.0330(4) Uani 1 1 d . U . . .
N1 N 1.4758(3) 0.4555(2) 0.2062(2) 0.0418(5) Uani 1 1 d . . . . .
C10 C 0.6612(3) 0.8942(2) 0.07676(19) 0.0279(4) Uani 1 1 d . . . . .
C13 C 0.1295(3) 1.1517(2) 0.13603(19) 0.0303(4) Uani 1 1 d . . . . .
H13 H 0.110248 1.128094 0.233803 0.036 Uiso 1 1 calc R . . . .
C8 C 0.9949(3) 0.7070(2) 0.0850(2) 0.0299(4) Uani 1 1 d . U . . .
C14 C -0.0212(3) 1.2596(2) 0.0615(2) 0.0311(4) Uani 1 1 d . . . . .
H14 H -0.143299 1.312577 0.106505 0.037 Uiso 1 1 calc R . . . .
C12 C 0.3166(3) 1.0728(2) 0.07029(18) 0.0273(4) Uani 1 1 d . . . . .
C11 C 0.4785(3) 0.9683(2) 0.14342(19) 0.0298(4) Uani 1 1 d . . . . .
H11 H 0.464320 0.947096 0.240664 0.036 Uiso 1 1 calc R . . . .
C9 C 0.8229(3) 0.7823(2) 0.15159(19) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.810530 0.760110 0.248858 0.037 Uiso 1 1 calc R . . . .
C2 C 1.3244(3) 0.3735(3) 0.3146(2) 0.0336(4) Uani 1 1 d . . . . .
C7 C 1.1193(3) 0.4546(2) 0.2899(2) 0.0308(4) Uani 1 1 d . . . . .
C1 C 1.3577(3) 0.5807(3) 0.1219(2) 0.0374(4) Uani 1 1 d . U . . .
H1 H 1.418588 0.660354 0.036809 0.045 Uiso 1 1 calc R . . . .
C4 C 1.1720(4) 0.1639(3) 0.5202(2) 0.0405(5) Uani 1 1 d . . . . .
H4 H 1.186812 0.062692 0.600319 0.049 Uiso 1 1 calc R . . . .
C6 C 0.9369(3) 0.3930(3) 0.3786(2) 0.0367(5) Uani 1 1 d . . . . .
H6 H 0.798650 0.448463 0.360731 0.044 Uiso 1 1 calc R . . . .
C3 C 1.3505(4) 0.2260(3) 0.4326(2) 0.0393(5) Uani 1 1 d . . . . .
H3 H 1.488246 0.170330 0.451555 0.047 Uiso 1 1 calc R . . . .
C5 C 0.9686(4) 0.2459(3) 0.4946(2) 0.0409(5) Uani 1 1 d . . . . .
H5 H 0.848650 0.199637 0.558464 0.049 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
N2 C8 1.450(2) . ?
N2 C7 1.394(2) . ?
N2 C1 1.284(3) . ?
N1 C2 1.388(3) . ?
N1 C1 1.324(3) . ?
C10 C12 1.435(3) 2_675 ?
C10 C11 1.398(3) . ?
C10 C9 1.421(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.358(3) . ?
C13 C12 1.431(3) . ?
C8 C14 1.426(3) 2_675 ?
C8 C9 1.358(3) . ?
C14 H14 0.9500 . ?
C12 C11 1.395(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C2 C7 1.403(3) . ?
C2 C3 1.396(3) . ?
C7 C6 1.392(3) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.369(3) . ?
C4 C5 1.397(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?

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
C7 N2 C8 126.07(17) . . ?
C1 N2 C8 126.03(17) . . ?
C1 N2 C7 107.82(16) . . ?
C1 N1 C2 102.43(17) . . ?
C11 C10 C12 119.31(17) . 2_675 ?
C11 C10 C9 121.69(17) . . ?
C9 C10 C12 118.97(17) . 2_675 ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.31(17) . . ?
C12 C13 H13 119.3 . . ?
C14 C8 N2 118.19(17) 2_675 . ?
C9 C8 N2 120.44(17) . . ?
C9 C8 C14 121.37(17) . 2_675 ?
C13 C14 C8 119.56(17) . 2_675 ?
C13 C14 H14 120.2 . . ?
C8 C14 H14 120.2 2_675 . ?
C13 C12 C10 118.34(16) . 2_675 ?
C11 C12 C10 119.23(17) . 2_675 ?
C11 C12 C13 122.42(17) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.46(17) . . ?
C12 C11 H11 119.3 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.42(17) . . ?
C8 C9 H9 119.8 . . ?
N1 C2 C7 110.49(17) . . ?
N1 C2 C3 129.61(19) . . ?
C3 C2 C7 119.83(19) . . ?
N2 C7 C2 103.33(17) . . ?
C6 C7 N2 133.99(18) . . ?
C6 C7 C2 122.56(18) . . ?
N2 C1 N1 115.92(19) . . ?
N2 C1 H1 122.0 . . ?
N1 C1 H1 122.0 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.60(19) . . ?
C5 C4 H4 119.2 . . ?
C7 C6 H6 121.9 . . ?
C5 C6 C7 116.12(19) . . ?
C5 C6 H6 121.9 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.07(19) . . ?
C4 C3 H3 121.0 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
