# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zx-6a-c
_database_code_depnum_ccdc_archive 'CCDC 1862506'
loop_
_audit_author_name
_audit_author_address
10a
;guizhou university
China
;
_audit_update_record             
;
2018-08-17 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2018-08-12
_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         'C34 H30 N2 O7'
_chemical_formula_sum            'C34 H30 N2 O7'
_chemical_formula_weight         578.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.72120(10)
_cell_length_b                   10.32080(10)
_cell_length_c                   28.5171(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2861.14(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30879
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.4250
_cell_measurement_theta_min      3.0920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.490
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.00    --  -40.92  38.00 -60.00   98
  2  ω     23.00  97.00   1.00    1.00    --   40.92-125.00-180.00   74
  3  ω     23.00  97.00   1.00    1.00    --   40.92-125.00 -60.00   74
  4  ω    100.00 178.00   1.00    1.00    --  106.95 111.00  30.00   78
  5  ω     25.00 109.00   1.00    1.00    --  106.95 -95.00   0.00   84
  6  ω     81.00 178.00   1.00    1.00    --  106.95  45.00-180.00   97
  7  ω    100.00 178.00   1.00    1.00    --  106.95 111.00 120.00   78
  8  ω     74.00 178.00   1.00    1.00    --  106.95  77.00  30.00  104
  9  ω     34.00 133.00   1.00    1.00    --  106.95 -45.00  30.00   99
 10  ω     30.00 116.00   1.00    1.00    --  106.95-111.00 150.00   86
 11  ω   -117.00  -8.00   1.00    1.00    --  -40.92 -77.00  30.00  109
 12  ω   -113.00 -13.00   1.00    1.00    --  -40.92 -57.00 150.00  100
 13  ω   -113.00 -13.00   1.00    1.00    --  -40.92 -57.00 -90.00  100
 14  ω     79.00 178.00   1.00    1.00    --  106.95  30.00 -90.00   99
 15  ω     78.00 178.00   1.00    1.00    --  106.95  61.00  90.00  100
 16  ω     74.00 178.00   1.00    1.00    --  106.95  77.00   0.00  104
 17  ω     74.00 178.00   1.00    1.00    --  106.95  77.00 120.00  104
 18  ω     74.00 178.00   1.00    1.00    --  106.95  77.00-180.00  104
 19  ω     78.00 178.00   1.00    1.00    --  106.95  61.00 -30.00  100
 20  ω    -69.00  32.00   1.00    1.00    --  -40.92  57.00  60.00  101
 21  ω   -117.00  -8.00   1.00    1.00    --  -40.92 -77.00 120.00  109
 22  ω      8.00 117.00   1.00    1.00    --   40.92  77.00 -60.00  109
 23  ω     25.00  52.00   1.00    1.00    --  106.95 -95.00-150.00   27
 24  ω     78.00 178.00   1.00    1.00    --  106.95  61.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0782820000
_diffrn_orient_matrix_UB_12      -0.1246424000
_diffrn_orient_matrix_UB_13      0.0131227000
_diffrn_orient_matrix_UB_21      0.0411564000
_diffrn_orient_matrix_UB_22      0.0187168000
_diffrn_orient_matrix_UB_23      0.0517446000
_diffrn_orient_matrix_UB_31      -0.1314535000
_diffrn_orient_matrix_UB_32      0.0799917000
_diffrn_orient_matrix_UB_33      0.0083617000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                5643
_reflns_number_total             5734
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 2373 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.084
_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)+(0.0521P)²+0.4120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C17(H17), C24(H24), C26(H26), C4(H4), C20(H20), C25(H25),
 C27(H27), C2(H2), C19(H19), C3(H3), C18(H18)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.46678(13) 0.07798(12) 0.61650(4) 0.0200(3) Uani 1 1 d . . . . .
O6 O 0.37158(13) 0.21374(13) 0.56312(4) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.78853(13) 0.42329(13) 0.68530(4) 0.0222(3) Uani 1 1 d . . . . .
O7 O 0.49094(13) 0.53874(12) 0.57979(4) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.81245(14) 0.13295(13) 0.65455(5) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.98792(14) 0.57503(13) 0.57117(5) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.64652(15) 0.15853(14) 0.70818(4) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.47675(15) 0.46842(13) 0.50280(5) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.51856(15) 0.35889(13) 0.47626(5) 0.0170(3) Uani 1 1 d . . . . .
C22 C 0.51946(17) 0.46251(16) 0.54852(6) 0.0164(3) Uani 1 1 d . . . . .
C30 C 0.46538(18) 0.17950(16) 0.58792(6) 0.0172(3) Uani 1 1 d . . . . .
C29 C 0.64466(18) 0.15946(16) 0.48789(6) 0.0192(3) Uani 1 1 d . . . . .
H29A H 0.593742 0.093026 0.503828 0.029 Uiso 1 1 calc GR . . . .
H29B H 0.740506 0.151612 0.495495 0.029 Uiso 1 1 calc GR . . . .
H29C H 0.632578 0.150220 0.454652 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.93114(18) 0.52747(17) 0.60499(6) 0.0196(3) Uani 1 1 d . . . . .
C23 C 0.38554(18) 0.55700(16) 0.48056(6) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.72658(18) 0.41766(17) 0.63947(6) 0.0177(3) Uani 1 1 d . . . . .
H7 H 0.669657 0.494965 0.634814 0.021 Uiso 1 1 calc R . . . .
C21 C 0.59387(17) 0.28865(16) 0.50291(6) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.62055(17) 0.34803(16) 0.55061(6) 0.0158(3) Uani 1 1 d . . . . .
C16 C 0.51187(19) 0.31765(18) 0.67393(6) 0.0212(4) Uani 1 1 d . . . . .
C1 C 0.95398(18) 0.57487(18) 0.65349(6) 0.0210(4) Uani 1 1 d . . . . .
C6 C 0.88480(18) 0.51889(17) 0.69114(6) 0.0196(4) Uani 1 1 d . . . . .
C8 C 0.83474(17) 0.41133(17) 0.60083(6) 0.0173(3) Uani 1 1 d . . . . .
H8 H 0.889493 0.332808 0.605838 0.021 Uiso 1 1 calc R . . . .
C14 C 0.7108(2) 0.18778(18) 0.66684(6) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.9123(2) 0.55662(19) 0.73696(6) 0.0237(4) Uani 1 1 d . . . . .
H5 H 0.866318 0.517628 0.761835 0.028 Uiso 1 1 calc R . . . .
C15 C 0.5290(2) 0.2353(2) 0.71185(6) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.63269(18) 0.29711(17) 0.64106(6) 0.0179(3) Uani 1 1 d . . . . .
C28 C 0.3811(2) 0.55900(18) 0.43188(7) 0.0244(4) Uani 1 1 d . . . . .
H28 H 0.441428 0.507911 0.414591 0.029 Uiso 1 1 calc R . . . .
C12 C 0.60332(17) 0.24819(16) 0.59016(6) 0.0161(3) Uani 1 1 d . . . . .
H12 H 0.672417 0.181149 0.584045 0.019 Uiso 1 1 calc R . . . .
C17 C 0.3998(2) 0.4005(2) 0.67329(7) 0.0268(4) Uani 1 1 d . . . . .
H17 H 0.385684 0.456980 0.648330 0.032 Uiso 1 1 calc R . . . .
C31 C 0.3441(2) -0.00654(18) 0.62207(6) 0.0231(4) Uani 1 1 d . . . . .
C24 C 0.2966(2) 0.63478(18) 0.50665(7) 0.0253(4) Uani 1 1 d . . . . .
H24 H 0.300233 0.634402 0.539239 0.030 Uiso 1 1 calc R . . . .
C10 C 0.77109(17) 0.40296(18) 0.55135(6) 0.0181(3) Uani 1 1 d . . . . .
H10A H 0.828858 0.348153 0.531967 0.022 Uiso 1 1 calc R . . . .
H10B H 0.770767 0.488840 0.537535 0.022 Uiso 1 1 calc R . . . .
C26 C 0.1968(2) 0.71446(19) 0.43470(8) 0.0318(5) Uani 1 1 d . . . . .
H26 H 0.133262 0.766859 0.419374 0.038 Uiso 1 1 calc R . . . .
C4 C 1.0085(2) 0.6525(2) 0.74533(7) 0.0290(4) Uani 1 1 d . . . . .
H4 H 1.027270 0.677928 0.775958 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3129(2) -0.0726(2) 0.57566(7) 0.0294(4) Uani 1 1 d . . . . .
H33A H 0.285177 -0.008880 0.553045 0.044 Uiso 1 1 calc GR . . . .
H33B H 0.240096 -0.134330 0.579961 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.393808 -0.116468 0.564645 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.4401(2) 0.2291(2) 0.74935(7) 0.0350(5) Uani 1 1 d . . . . .
H20 H 0.454066 0.171859 0.774076 0.042 Uiso 1 1 calc R . . . .
C25 C 0.2025(2) 0.71283(19) 0.48329(8) 0.0308(4) Uani 1 1 d . . . . .
H25 H 0.142504 0.764623 0.500446 0.037 Uiso 1 1 calc R . . . .
C27 C 0.2863(2) 0.6376(2) 0.40914(7) 0.0317(5) Uani 1 1 d . . . . .
H27 H 0.282847 0.638667 0.376547 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2238(2) 0.0723(2) 0.64007(7) 0.0287(4) Uani 1 1 d . . . . .
H32A H 0.252363 0.122049 0.666787 0.043 Uiso 1 1 calc GR . . . .
H32B H 0.150438 0.015103 0.648991 0.043 Uiso 1 1 calc GR . . . .
H32C H 0.192359 0.129647 0.615835 0.043 Uiso 1 1 calc GR . . . .
C2 C 1.0507(2) 0.6730(2) 0.66271(7) 0.0289(4) Uani 1 1 d . . . . .
H2 H 1.097021 0.712530 0.638002 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3285(3) 0.3130(2) 0.74825(7) 0.0383(5) Uani 1 1 d . . . . .
H19 H 0.266103 0.312669 0.772958 0.046 Uiso 1 1 calc R . . . .
C3 C 1.0773(2) 0.7111(2) 0.70831(7) 0.0335(5) Uani 1 1 d . . . . .
H3 H 1.141427 0.775961 0.714186 0.040 Uiso 1 1 calc R . . . .
C34 C 0.3952(2) -0.1031(2) 0.65849(8) 0.0361(5) Uani 1 1 d . . . . .
H34A H 0.477464 -0.144150 0.647277 0.054 Uiso 1 1 calc GR . . . .
H34B H 0.325758 -0.167581 0.663880 0.054 Uiso 1 1 calc GR . . . .
H34C H 0.414524 -0.058500 0.687287 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.3084(2) 0.3971(2) 0.71116(8) 0.0361(5) Uani 1 1 d . . . . .
H18 H 0.232802 0.452263 0.711375 0.043 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
O5 C30 1.328(2) . ?
O5 C31 1.486(2) . ?
O6 C30 1.207(2) . ?
O2 C7 1.4402(19) . ?
O2 C6 1.370(2) . ?
O7 C22 1.221(2) . ?
O3 C14 1.191(2) . ?
O1 C9 1.215(2) . ?
O4 C14 1.368(2) . ?
O4 C15 1.395(3) . ?
N1 N2 1.4198(19) . ?
N1 C22 1.370(2) . ?
N1 C23 1.423(2) . ?
N2 C21 1.280(2) . ?
C22 C11 1.538(2) . ?
C30 C12 1.518(2) . ?
C29 C21 1.485(2) . ?
C9 C1 1.484(2) . ?
C9 C8 1.526(2) . ?
C23 C28 1.389(3) . ?
C23 C24 1.395(3) . ?
C7 C8 1.525(2) . ?
C7 C13 1.544(2) . ?
C21 C11 1.514(2) . ?
C11 C12 1.537(2) . ?
C11 C10 1.570(2) . ?
C16 C15 1.385(3) . ?
C16 C13 1.518(2) . ?
C16 C17 1.385(3) . ?
C1 C6 1.392(3) . ?
C1 C2 1.407(3) . ?
C6 C5 1.389(2) . ?
C8 C10 1.543(2) . ?
C14 C13 1.546(3) . ?
C5 C4 1.382(3) . ?
C15 C20 1.376(3) . ?
C13 C12 1.563(2) . ?
C28 C27 1.389(3) . ?
C17 C18 1.399(3) . ?
C31 C33 1.519(2) . ?
C31 C32 1.514(3) . ?
C31 C34 1.523(3) . ?
C24 C25 1.389(3) . ?
C26 C25 1.387(3) . ?
C26 C27 1.384(3) . ?
C4 C3 1.388(3) . ?
C20 C19 1.388(4) . ?
C2 C3 1.383(3) . ?
C19 C18 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O5 C31 121.37(14) . . ?
C6 O2 C7 115.15(13) . . ?
C14 O4 C15 108.27(14) . . ?
N2 N1 C23 116.90(13) . . ?
C22 N1 N2 112.65(13) . . ?
C22 N1 C23 129.93(14) . . ?
C21 N2 N1 107.34(13) . . ?
O7 C22 N1 126.71(16) . . ?
O7 C22 C11 127.71(15) . . ?
N1 C22 C11 105.36(13) . . ?
O5 C30 C12 109.49(14) . . ?
O6 C30 O5 126.77(16) . . ?
O6 C30 C12 123.73(15) . . ?
O1 C9 C1 122.61(16) . . ?
O1 C9 C8 122.31(16) . . ?
C1 C9 C8 115.04(15) . . ?
C28 C23 N1 118.31(16) . . ?
C28 C23 C24 120.35(17) . . ?
C24 C23 N1 121.23(17) . . ?
O2 C7 C8 111.67(14) . . ?
O2 C7 C13 104.66(13) . . ?
C8 C7 C13 113.23(14) . . ?
N2 C21 C29 121.82(15) . . ?
N2 C21 C11 113.70(14) . . ?
C29 C21 C11 124.44(15) . . ?
C22 C11 C10 108.59(13) . . ?
C21 C11 C22 99.59(13) . . ?
C21 C11 C12 111.66(13) . . ?
C21 C11 C10 108.54(13) . . ?
C12 C11 C22 118.30(13) . . ?
C12 C11 C10 109.50(13) . . ?
C15 C16 C13 107.68(17) . . ?
C17 C16 C15 118.92(17) . . ?
C17 C16 C13 133.37(17) . . ?
C6 C1 C9 120.65(16) . . ?
C6 C1 C2 118.53(16) . . ?
C2 C1 C9 120.75(17) . . ?
O2 C6 C1 122.35(15) . . ?
O2 C6 C5 116.59(16) . . ?
C5 C6 C1 121.06(17) . . ?
C9 C8 C10 111.18(14) . . ?
C7 C8 C9 109.49(14) . . ?
C7 C8 C10 112.75(14) . . ?
O3 C14 O4 121.84(17) . . ?
O3 C14 C13 127.89(17) . . ?
O4 C14 C13 110.27(16) . . ?
C4 C5 C6 119.55(18) . . ?
C16 C15 O4 112.86(16) . . ?
C20 C15 O4 123.10(19) . . ?
C20 C15 C16 124.0(2) . . ?
C7 C13 C14 108.17(14) . . ?
C7 C13 C12 109.94(13) . . ?
C16 C13 C7 111.30(14) . . ?
C16 C13 C14 100.86(14) . . ?
C16 C13 C12 118.51(14) . . ?
C14 C13 C12 107.19(14) . . ?
C27 C28 C23 119.73(19) . . ?
C30 C12 C11 112.24(14) . . ?
C30 C12 C13 110.57(13) . . ?
C11 C12 C13 116.43(14) . . ?
C16 C17 C18 118.3(2) . . ?
O5 C31 C33 109.29(14) . . ?
O5 C31 C32 109.92(14) . . ?
O5 C31 C34 101.25(15) . . ?
C33 C31 C34 111.42(17) . . ?
C32 C31 C33 112.50(17) . . ?
C32 C31 C34 111.87(17) . . ?
C25 C24 C23 119.09(19) . . ?
C8 C10 C11 113.98(13) . . ?
C27 C26 C25 119.61(19) . . ?
C5 C4 C3 120.42(18) . . ?
C15 C20 C19 116.3(2) . . ?
C26 C25 C24 120.8(2) . . ?
C26 C27 C28 120.4(2) . . ?
C3 C2 C1 120.33(19) . . ?
C18 C19 C20 121.29(19) . . ?
C2 C3 C4 120.10(19) . . ?
C19 C18 C17 121.1(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.130
_oxdiff_exptl_absorpt_empirical_full_min 0.520
####################################################################### 
# 
# 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_myx-b-7
_database_code_depnum_ccdc_archive 'CCDC 1897047'
loop_
_audit_author_name
_audit_author_address
'Xiong-Li Liu'
;guizhou university
China
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-03-12 downloaded from the CCDC.
;
_audit_creation_date             2019-01-19
_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         'C36 H32 F N3 O7'
_chemical_formula_sum            'C36 H32 F N3 O7'
_chemical_formula_weight         637.64
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.74660(10)
_cell_length_b                   12.2636(2)
_cell_length_c                   22.7319(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0910(10)
_cell_angle_gamma                90
_cell_volume                     3269.89(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24932
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3620
_cell_measurement_theta_min      1.9250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33134
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.675
_diffrn_reflns_theta_min         1.946
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -13.00   1.00    1.00    --  -40.98 -57.00 -60.00  100
  2  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -77.00-180.00  109
  3  ω   -113.00 -18.00   1.00    1.00    --  -40.98 156.00  87.00   95
  4  ω    -69.00  32.00   1.00    1.00    --  -40.98  57.00  90.00  101
  5  ω   -117.00  -8.00   1.00    1.00    --  -40.98 -77.00 -90.00  109
  6  ω   -113.00 -13.00   1.00    1.00    --  -40.98 -57.00-150.00  100
  7  ω   -115.00 -17.00   1.00    1.00    --  -40.98 -37.00-150.00   98
  8  ω   -115.00 -17.00   1.00    1.00    --  -40.98 -37.00-180.00   98
  9  ω     17.00 115.00   1.00    1.00    --   40.98  37.00 -90.00   98
 10  ω      8.00 117.00   1.00    1.00    --   40.98  77.00  60.00  109
 11  ω     13.00 113.00   1.00    1.00    --   40.98  57.00 -60.00  100
 12  ω     74.00 178.00   1.00    1.00    --  106.95  77.00-120.00  104
 13  ω     74.00 178.00   1.00    1.00    --  106.95  77.00-150.00  104
 14  ω     74.00 178.00   1.00    1.00    --  106.95  77.00-180.00  104
 15  ω     34.00 121.00   1.00    1.00    --  106.95-125.00 -90.00   87
 16  ω     74.00 178.00   1.00    1.00    --  106.95  77.00 150.00  104
 17  ω     78.00 178.00   1.00    1.00    --  106.95  61.00-120.00  100
 18  ω     78.00 178.00   1.00    1.00    --  106.95  61.00 150.00  100
 19  ω     78.00 113.00   1.00    1.00    --  106.95  61.00 120.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1237054000
_diffrn_orient_matrix_UB_12      0.0193128000
_diffrn_orient_matrix_UB_13      -0.0236954000
_diffrn_orient_matrix_UB_21      0.0410316000
_diffrn_orient_matrix_UB_22      0.0097481000
_diffrn_orient_matrix_UB_23      -0.0630105000
_diffrn_orient_matrix_UB_31      -0.0161562000
_diffrn_orient_matrix_UB_32      -0.1237605000
_diffrn_orient_matrix_UB_33      -0.0086278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    0.736
_reflns_Friedel_fraction_max     0.689
_reflns_number_gt                10674
_reflns_number_total             10880
_reflns_odcompleteness_completeness 97.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 4107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_coef       0.00220(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         10880
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.0835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21B(H21B), C8B(H8B), C7(H7), C9B(H9B), C21(H21), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10B(H10C,H10D)
2.c Aromatic/amide H refined with riding coordinates:
 C24B(H24B), C28(H28), C27B(H27B), C20B(H20B), C25(H25), C5B(H5B), C26B(H26B),
 C5(H5), C3(H3), C2B(H2B), C4B(H4B), C2(H2), C20(H20), C18B(H18B), C19B(H19B),
 C27(H27), C3B(H3B), C16(H16), C4(H4), C16B(H16B), C17B(H17B), C18(H18),
 C17(H17), C19(H19)
2.d Idealised Me refined as rotating group:
 C14B(H14D,H14E,H14F), C33B(H33A,H33B,H33C), C35B(H35D,H35E,H35F), C35(H35A,
 H35B,H35C), C34B(H34D,H34E,H34F), C34(H34A,H34B,H34C), C30B(H30A,H30B,H30C),
 C14(H14A,H14B,H14C), C36(H36A,H36B,H36C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F1 F 0.50574(16) 0.78028(17) 0.64898(7) 0.0406(5) Uani 1 1 d . . . . .
O5B O 0.66985(15) 0.59842(16) 0.86475(7) 0.0204(4) Uani 1 1 d . . . . .
F003 F 0.96918(15) 0.28389(18) 0.82281(8) 0.0405(5) Uani 1 1 d . . . . .
O5 O 0.20459(15) 0.42990(16) 0.63423(7) 0.0215(4) Uani 1 1 d . . . . .
O2B O 0.81138(15) 0.41125(16) 1.05387(7) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.29169(16) 0.60944(17) 0.43781(7) 0.0245(4) Uani 1 1 d . . . . .
O4B O 0.58489(17) 0.44871(17) 0.82257(7) 0.0262(4) Uani 1 1 d . . . . .
O6B O 0.68192(16) 0.62738(16) 1.01981(7) 0.0240(4) Uani 1 1 d . . . . .
O3B O 0.63940(16) 0.21148(17) 0.91867(9) 0.0288(4) Uani 1 1 d . . . . .
O1B O 0.54135(17) 0.22847(18) 1.10296(8) 0.0297(5) Uani 1 1 d . . . . .
O7 O 0.13475(18) 0.80804(18) 0.56944(9) 0.0324(5) Uani 1 1 d . . . . .
O1 O -0.00043(18) 0.7730(2) 0.38743(9) 0.0358(5) Uani 1 1 d . . . . .
O3 O 0.18479(17) 0.38603(18) 0.47876(8) 0.0295(4) Uani 1 1 d . . . . .
O6 O 0.12424(19) 0.58270(19) 0.67017(8) 0.0340(5) Uani 1 1 d . . . . .
N1B N 0.85368(18) 0.61123(19) 0.97322(9) 0.0201(5) Uani 1 1 d . . . . .
O4 O 0.5181(2) 0.3045(2) 0.52665(10) 0.0475(6) Uani 1 1 d . . . . .
N2B N 0.46173(19) 0.2347(2) 0.87174(9) 0.0236(5) Uani 1 1 d . . . . .
N3 N -0.0263(2) 0.7738(2) 0.62026(10) 0.0258(5) Uani 1 1 d . . . . .
O7B O 1.0077(2) 0.7211(2) 0.97995(10) 0.0480(7) Uani 1 1 d . . . . .
N3B N 0.37256(19) 0.3129(2) 0.86952(10) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.3631(2) 0.4143(2) 0.52646(9) 0.0252(5) Uani 1 1 d . . . . .
N2 N -0.1083(2) 0.6911(2) 0.62409(10) 0.0272(5) Uani 1 1 d . . . . .
C28B C 0.8980(2) 0.5328(2) 0.93438(10) 0.0201(5) Uani 1 1 d . . . . .
C23B C 0.8225(2) 0.4464(2) 0.92645(10) 0.0180(5) Uani 1 1 d . . . . .
C31B C 0.6161(2) 0.5032(2) 0.86457(10) 0.0198(5) Uani 1 1 d . . . . .
C21B C 0.6010(2) 0.4709(2) 0.92841(10) 0.0174(5) Uani 1 1 d . . . . .
H21B H 0.562545 0.533032 0.945814 0.021 Uiso 1 1 calc R . . . .
C24 C 0.3355(2) 0.5858(2) 0.56481(10) 0.0225(6) Uani 1 1 d . . . . .
C00S C 0.7450(2) 0.5780(2) 0.98982(10) 0.0194(5) Uani 1 1 d . . . . .
C1B C 0.8210(2) 0.3506(2) 1.10452(10) 0.0219(6) Uani 1 1 d . . . . .
C13B C 0.4053(2) 0.3920(2) 0.90327(11) 0.0215(5) Uani 1 1 d . . . . .
C32 C 0.1474(2) 0.5227(2) 0.63039(11) 0.0224(6) Uani 1 1 d . . . . .
C7B C 0.6192(2) 0.2888(2) 1.09137(11) 0.0225(6) Uani 1 1 d . . . . .
C8B C 0.6071(2) 0.3762(2) 1.04359(10) 0.0204(5) Uani 1 1 d . . . . .
H8B H 0.596931 0.446627 1.062979 0.024 Uiso 1 1 calc R . . . .
C32B C 0.6964(2) 0.6573(3) 0.80985(10) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.2061(2) 0.6372(2) 0.47833(10) 0.0214(6) Uani 1 1 d . . . . .
H7 H 0.220078 0.711606 0.492669 0.026 Uiso 1 1 calc R . . . .
C1 C 0.1904(2) 0.7285(2) 0.36825(11) 0.0252(6) Uani 1 1 d . . . . .
C24B C 0.8453(2) 0.3604(2) 0.88925(10) 0.0224(6) Uani 1 1 d . . . . .
H24B H 0.796157 0.301304 0.884440 0.027 Uiso 1 1 calc R . . . .
C6B C 0.7327(2) 0.2858(2) 1.12316(11) 0.0234(6) Uani 1 1 d . . . . .
C9B C 0.7185(2) 0.3799(2) 1.01319(10) 0.0185(5) Uani 1 1 d . . . . .
H9B H 0.734265 0.307369 0.997503 0.022 Uiso 1 1 calc R . . . .
C21 C 0.1151(2) 0.5467(2) 0.56556(10) 0.0216(6) Uani 1 1 d . . . . .
H21 H 0.077389 0.480266 0.550496 0.026 Uiso 1 1 calc R . . . .
C12B C 0.5525(2) 0.2655(2) 0.90793(11) 0.0225(6) Uani 1 1 d . . . . .
C22 C 0.2254(2) 0.5569(2) 0.53051(11) 0.0210(6) Uani 1 1 d . . . . .
C9 C 0.0847(2) 0.7178(2) 0.39971(11) 0.0248(6) Uani 1 1 d . . . . .
C15 C -0.0378(3) 0.8689(3) 0.65520(11) 0.0278(6) Uani 1 1 d . . . . .
C12 C 0.0563(2) 0.7496(3) 0.58250(11) 0.0264(6) Uani 1 1 d . . . . .
C26 C 0.4741(3) 0.6855(3) 0.62098(11) 0.0294(7) Uani 1 1 d . . . . .
C15B C 0.4463(2) 0.1377(2) 0.83880(11) 0.0250(6) Uani 1 1 d . . . . .
C13 C -0.0801(2) 0.6131(3) 0.59025(11) 0.0258(6) Uani 1 1 d . . . . .
C8 C 0.0876(2) 0.6321(2) 0.44804(10) 0.0212(6) Uani 1 1 d . . . . .
H8 H 0.078412 0.560391 0.429360 0.025 Uiso 1 1 calc R . . . .
C29 C 0.4140(2) 0.5016(3) 0.56009(11) 0.0255(6) Uani 1 1 d . . . . .
C22B C 0.7201(2) 0.4638(2) 0.96258(10) 0.0175(5) Uani 1 1 d . . . . .
C11B C 0.5204(2) 0.3735(2) 0.93531(10) 0.0199(5) Uani 1 1 d . . . . .
C23 C 0.2514(2) 0.4426(3) 0.50750(10) 0.0236(6) Uani 1 1 d . . . . .
C28 C 0.5228(2) 0.5076(3) 0.58778(12) 0.0311(7) Uani 1 1 d . . . . .
H28 H 0.574272 0.450345 0.585578 0.037 Uiso 1 1 calc R . . . .
C29B C 0.9103(3) 0.7084(3) 0.99176(12) 0.0282(6) Uani 1 1 d . . . . .
C27B C 0.9978(2) 0.5378(3) 0.90392(11) 0.0254(6) Uani 1 1 d . . . . .
H27B H 1.048149 0.596003 0.909055 0.030 Uiso 1 1 calc R . . . .
C11 C 0.0253(2) 0.6374(3) 0.55680(11) 0.0245(6) Uani 1 1 d . . . . .
C33 C 0.2491(2) 0.3841(3) 0.69181(10) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.2879(2) 0.6707(2) 0.38741(11) 0.0250(6) Uani 1 1 d . . . . .
C20B C 0.3357(2) 0.0990(3) 0.82583(11) 0.0282(6) Uani 1 1 d . . . . .
H20B H 0.273235 0.135923 0.839562 0.034 Uiso 1 1 calc R . . . .
C25 C 0.3643(2) 0.6800(3) 0.59499(11) 0.0265(6) Uani 1 1 d . . . . .
H25 H 0.312831 0.737134 0.597873 0.032 Uiso 1 1 calc R . . . .
C10 C -0.0102(2) 0.6476(3) 0.48989(11) 0.0273(6) Uani 1 1 d . . . . .
H10A H -0.068719 0.593782 0.480111 0.033 Uiso 1 1 calc R . . . .
H10B H -0.043572 0.719023 0.482855 0.033 Uiso 1 1 calc R . . . .
C5B C 0.7494(3) 0.2258(3) 1.17580(11) 0.0274(6) Uani 1 1 d . . . . .
H5B H 0.691468 0.181109 1.188274 0.033 Uiso 1 1 calc R . . . .
C26B C 1.0194(2) 0.4531(3) 0.86574(12) 0.0286(6) Uani 1 1 d . . . . .
H26B H 1.084485 0.454535 0.844170 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3842(3) 0.6718(3) 0.35511(11) 0.0310(7) Uani 1 1 d . . . . .
H5 H 0.448415 0.632178 0.367788 0.037 Uiso 1 1 calc R . . . .
C3 C 0.2887(3) 0.7917(3) 0.28414(12) 0.0339(7) Uani 1 1 d . . . . .
H3 H 0.289639 0.832130 0.249570 0.041 Uiso 1 1 calc R . . . .
C25B C 0.9447(2) 0.3670(3) 0.85971(11) 0.0268(6) Uani 1 1 d . . . . .
C14B C 0.3336(2) 0.4904(3) 0.91002(13) 0.0297(6) Uani 1 1 d . . . . .
H14D H 0.375167 0.553884 0.898912 0.045 Uiso 1 1 calc GR . . . .
H14E H 0.314126 0.496990 0.950332 0.045 Uiso 1 1 calc GR . . . .
H14F H 0.265250 0.483906 0.885172 0.045 Uiso 1 1 calc GR . . . .
C2B C 0.9237(2) 0.3589(3) 1.13790(11) 0.0264(6) Uani 1 1 d . . . . .
H2B H 0.981984 0.403132 1.125456 0.032 Uiso 1 1 calc R . . . .
C4B C 0.8504(3) 0.2329(3) 1.20878(11) 0.0307(7) Uani 1 1 d . . . . .
H4B H 0.860868 0.193207 1.243494 0.037 Uiso 1 1 calc R . . . .
C10B C 0.5009(2) 0.3553(3) 1.00213(11) 0.0243(6) Uani 1 1 d . . . . .
H10C H 0.440098 0.403066 1.013460 0.029 Uiso 1 1 calc R . . . .
H10D H 0.475852 0.280749 1.007572 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1929(3) 0.7899(3) 0.31625(12) 0.0323(7) Uani 1 1 d . . . . .
H2 H 0.129039 0.829854 0.303365 0.039 Uiso 1 1 calc R . . . .
C30 C 0.4158(3) 0.3128(3) 0.51735(12) 0.0337(7) Uani 1 1 d . . . . .
C33B C 0.5869(3) 0.6823(3) 0.77435(11) 0.0300(7) Uani 1 1 d . . . . .
H33A H 0.555427 0.615888 0.758050 0.045 Uiso 1 1 calc GR . . . .
H33B H 0.602428 0.731658 0.743019 0.045 Uiso 1 1 calc GR . . . .
H33C H 0.533344 0.715039 0.799446 0.045 Uiso 1 1 calc GR . . . .
C20 C -0.1442(3) 0.8940(3) 0.67618(12) 0.0358(7) Uani 1 1 d . . . . .
H20 H -0.207032 0.850314 0.666202 0.043 Uiso 1 1 calc R . . . .
C18B C 0.4113(3) -0.0511(3) 0.77202(12) 0.0351(7) Uani 1 1 d . . . . .
H18B H 0.399556 -0.113919 0.749604 0.042 Uiso 1 1 calc R . . . .
C19B C 0.3199(3) 0.0054(3) 0.79246(12) 0.0332(7) Uani 1 1 d . . . . .
H19B H 0.246363 -0.019905 0.783635 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5515(2) 0.6025(3) 0.61885(12) 0.0316(7) Uani 1 1 d . . . . .
H27 H 0.623015 0.609357 0.638088 0.038 Uiso 1 1 calc R . . . .
C3B C 0.9376(3) 0.3002(3) 1.18996(11) 0.0306(7) Uani 1 1 d . . . . .
H3B H 1.005677 0.305624 1.212634 0.037 Uiso 1 1 calc R . . . .
C35B C 0.7506(3) 0.7608(3) 0.83482(13) 0.0329(7) Uani 1 1 d . . . . .
H35D H 0.697278 0.798018 0.858339 0.049 Uiso 1 1 calc GR . . . .
H35E H 0.771044 0.807326 0.803105 0.049 Uiso 1 1 calc GR . . . .
H35F H 0.817620 0.742661 0.858822 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.3023(3) 0.2776(3) 0.67317(13) 0.0337(7) Uani 1 1 d . . . . .
H35A H 0.246652 0.235539 0.650593 0.051 Uiso 1 1 calc GR . . . .
H35B H 0.328111 0.237260 0.707529 0.051 Uiso 1 1 calc GR . . . .
H35C H 0.365853 0.292799 0.649598 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.0547(3) 0.9355(3) 0.66936(13) 0.0344(7) Uani 1 1 d . . . . .
H16 H 0.125676 0.919314 0.655298 0.041 Uiso 1 1 calc R . . . .
C4 C 0.3844(3) 0.7323(3) 0.30380(12) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.449258 0.733370 0.282117 0.042 Uiso 1 1 calc R . . . .
C16B C 0.5383(3) 0.0812(3) 0.81844(13) 0.0331(7) Uani 1 1 d . . . . .
H16B H 0.612021 0.106327 0.826987 0.040 Uiso 1 1 calc R . . . .
C17B C 0.5206(3) -0.0131(3) 0.78527(14) 0.0383(8) Uani 1 1 d . . . . .
H17B H 0.582776 -0.050925 0.771867 0.046 Uiso 1 1 calc R . . . .
C34B C 0.7799(3) 0.5917(3) 0.77509(12) 0.0340(7) Uani 1 1 d . . . . .
H34D H 0.844329 0.571462 0.800510 0.051 Uiso 1 1 calc GR . . . .
H34E H 0.805073 0.635079 0.743134 0.051 Uiso 1 1 calc GR . . . .
H34F H 0.742850 0.527152 0.759700 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.1516(3) 0.3632(3) 0.73118(11) 0.0327(7) Uani 1 1 d . . . . .
H34A H 0.115869 0.431144 0.740229 0.049 Uiso 1 1 calc GR . . . .
H34B H 0.180253 0.329142 0.767005 0.049 Uiso 1 1 calc GR . . . .
H34C H 0.096780 0.316109 0.711281 0.049 Uiso 1 1 calc GR . . . .
C30B C 0.8439(3) 0.7912(3) 1.02322(15) 0.0402(8) Uani 1 1 d . . . . .
H30A H 0.780821 0.815627 0.997978 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.892142 0.852078 1.033789 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.815790 0.759409 1.058203 0.060 Uiso 1 1 calc GR . . . .
C14 C -0.1467(3) 0.5102(3) 0.58543(14) 0.0359(7) Uani 1 1 d . . . . .
H14A H -0.205195 0.511237 0.613340 0.054 Uiso 1 1 calc GR . . . .
H14B H -0.096939 0.449363 0.593521 0.054 Uiso 1 1 calc GR . . . .
H14C H -0.181070 0.503657 0.546305 0.054 Uiso 1 1 calc GR . . . .
C36 C 0.3383(3) 0.4607(3) 0.71945(12) 0.0355(7) Uani 1 1 d . . . . .
H36A H 0.394062 0.476991 0.691352 0.053 Uiso 1 1 calc GR . . . .
H36B H 0.374988 0.426651 0.753444 0.053 Uiso 1 1 calc GR . . . .
H36C H 0.302290 0.527045 0.731037 0.053 Uiso 1 1 calc GR . . . .
C18 C -0.0632(3) 1.0508(3) 0.72649(13) 0.0427(9) Uani 1 1 d . . . . .
H18 H -0.071347 1.111171 0.750691 0.051 Uiso 1 1 calc R . . . .
C17 C 0.0414(3) 1.0266(3) 0.70459(14) 0.0404(8) Uani 1 1 d . . . . .
H17 H 0.103536 1.071774 0.713562 0.048 Uiso 1 1 calc R . . . .
C19 C -0.1556(3) 0.9844(3) 0.71200(13) 0.0413(8) Uani 1 1 d . . . . .
H19 H -0.226190 1.000537 0.726452 0.050 Uiso 1 1 calc R . . . .
C31 C 0.3418(3) 0.2199(3) 0.49885(18) 0.0499(9) Uani 1 1 d . . . . .
H31A H 0.307923 0.233570 0.460175 0.075 Uiso 1 1 calc GR . . . .
H31B H 0.282848 0.211349 0.526146 0.075 Uiso 1 1 calc GR . . . .
H31C H 0.386592 0.154461 0.498239 0.075 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C26 1.367(4) . ?
O5B C31B 1.327(3) . ?
O5B C32B 1.489(3) . ?
F003 C25B 1.361(3) . ?
O5 C32 1.323(3) . ?
O5 C33 1.493(3) . ?
O2B C1B 1.370(3) . ?
O2B C9B 1.444(3) . ?
O2 C7 1.441(3) . ?
O2 C6 1.369(3) . ?
O4B C31B 1.206(3) . ?
O6B C00S 1.198(3) . ?
O3B C12B 1.230(3) . ?
O1B C7B 1.217(3) . ?
O7 C12 1.217(4) . ?
O1 C9 1.227(4) . ?
O3 C23 1.211(3) . ?
O6 C32 1.208(3) . ?
N1B C28B 1.423(3) . ?
N1B C00S 1.411(3) . ?
N1B C29B 1.417(4) . ?
O4 C30 1.213(4) . ?
N2B N3B 1.419(3) . ?
N2B C12B 1.364(3) . ?
N2B C15B 1.412(4) . ?
N3 N2 1.405(4) . ?
N3 C15 1.421(4) . ?
N3 C12 1.363(4) . ?
O7B C29B 1.200(4) . ?
N3B C13B 1.283(4) . ?
N1 C29 1.427(4) . ?
N1 C23 1.402(3) . ?
N1 C30 1.411(4) . ?
N2 C13 1.282(4) . ?
C28B C23B 1.388(4) . ?
C28B C27B 1.395(4) . ?
C23B C24B 1.387(4) . ?
C23B C22B 1.508(3) . ?
C31B C21B 1.524(3) . ?
C21B C22B 1.565(3) . ?
C21B C11B 1.538(4) . ?
C24 C22 1.515(3) . ?
C24 C29 1.393(4) . ?
C24 C25 1.376(4) . ?
C00S C22B 1.553(4) . ?
C1B C6B 1.390(4) . ?
C1B C2B 1.394(4) . ?
C13B C11B 1.517(3) . ?
C13B C14B 1.484(4) . ?
C32 C21 1.530(3) . ?
C7B C8B 1.527(4) . ?
C7B C6B 1.482(4) . ?
C8B C9B 1.514(4) . ?
C8B C10B 1.543(3) . ?
C32B C33B 1.512(4) . ?
C32B C35B 1.516(4) . ?
C32B C34B 1.522(4) . ?
C7 C22 1.549(4) . ?
C7 C8 1.520(3) . ?
C1 C9 1.472(4) . ?
C1 C6 1.397(4) . ?
C1 C2 1.403(4) . ?
C24B C25B 1.380(4) . ?
C6B C5B 1.410(3) . ?
C9B C22B 1.544(3) . ?
C21 C22 1.562(4) . ?
C21 C11 1.539(4) . ?
C12B C11B 1.520(4) . ?
C22 C23 1.533(4) . ?
C9 C8 1.519(4) . ?
C15 C20 1.396(4) . ?
C15 C16 1.384(5) . ?
C12 C11 1.531(4) . ?
C26 C25 1.391(4) . ?
C26 C27 1.367(5) . ?
C15B C20B 1.400(4) . ?
C15B C16B 1.384(4) . ?
C13 C11 1.517(4) . ?
C13 C14 1.485(5) . ?
C8 C10 1.542(4) . ?
C29 C28 1.396(4) . ?
C11B C10B 1.564(3) . ?
C28 C27 1.393(5) . ?
C29B C30B 1.487(5) . ?
C27B C26B 1.386(4) . ?
C11 C10 1.560(3) . ?
C33 C35 1.518(4) . ?
C33 C34 1.513(4) . ?
C33 C36 1.518(4) . ?
C6 C5 1.381(4) . ?
C20B C19B 1.383(4) . ?
C5B C4B 1.371(4) . ?
C26B C25B 1.375(4) . ?
C5 C4 1.382(4) . ?
C3 C2 1.374(4) . ?
C3 C4 1.392(5) . ?
C2B C3B 1.387(4) . ?
C4B C3B 1.400(5) . ?
C30 C31 1.481(5) . ?
C20 C19 1.386(5) . ?
C18B C19B 1.379(5) . ?
C18B C17B 1.384(5) . ?
C16 C17 1.388(5) . ?
C16B C17B 1.390(5) . ?
C18 C17 1.383(5) . ?
C18 C19 1.382(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31B O5B C32B 123.03(19) . . ?
C32 O5 C33 122.3(2) . . ?
C1B O2B C9B 114.8(2) . . ?
C6 O2 C7 114.4(2) . . ?
C00S N1B C28B 109.7(2) . . ?
C00S N1B C29B 125.5(2) . . ?
C29B N1B C28B 124.8(2) . . ?
C12B N2B N3B 112.7(2) . . ?
C12B N2B C15B 128.8(2) . . ?
C15B N2B N3B 118.5(2) . . ?
N2 N3 C15 118.2(2) . . ?
C12 N3 N2 113.3(2) . . ?
C12 N3 C15 128.6(3) . . ?
C13B N3B N2B 107.0(2) . . ?
C23 N1 C29 109.7(2) . . ?
C23 N1 C30 125.7(3) . . ?
C30 N1 C29 124.4(2) . . ?
C13 N2 N3 107.6(2) . . ?
C23B C28B N1B 110.1(2) . . ?
C23B C28B C27B 121.2(3) . . ?
C27B C28B N1B 128.6(3) . . ?
C28B C23B C22B 110.2(2) . . ?
C24B C23B C28B 121.1(2) . . ?
C24B C23B C22B 128.8(2) . . ?
O5B C31B C21B 107.8(2) . . ?
O4B C31B O5B 127.9(2) . . ?
O4B C31B C21B 124.3(3) . . ?
C31B C21B C22B 109.9(2) . . ?
C31B C21B C11B 113.8(2) . . ?
C11B C21B C22B 116.4(2) . . ?
C29 C24 C22 109.7(2) . . ?
C25 C24 C22 129.2(3) . . ?
C25 C24 C29 121.0(2) . . ?
O6B C00S N1B 127.0(3) . . ?
O6B C00S C22B 125.0(2) . . ?
N1B C00S C22B 107.9(2) . . ?
O2B C1B C6B 122.5(2) . . ?
O2B C1B C2B 116.6(2) . . ?
C6B C1B C2B 120.9(2) . . ?
N3B C13B C11B 113.9(2) . . ?
N3B C13B C14B 121.5(2) . . ?
C14B C13B C11B 124.6(2) . . ?
O5 C32 C21 109.1(2) . . ?
O6 C32 O5 127.5(2) . . ?
O6 C32 C21 123.4(3) . . ?
O1B C7B C8B 122.6(2) . . ?
O1B C7B C6B 123.1(2) . . ?
C6B C7B C8B 114.3(2) . . ?
C7B C8B C10B 111.1(2) . . ?
C9B C8B C7B 107.2(2) . . ?
C9B C8B C10B 114.60(19) . . ?
O5B C32B C33B 109.5(2) . . ?
O5B C32B C35B 101.2(2) . . ?
O5B C32B C34B 110.4(2) . . ?
C33B C32B C35B 111.0(3) . . ?
C33B C32B C34B 112.5(2) . . ?
C35B C32B C34B 111.6(3) . . ?
O2 C7 C22 105.1(2) . . ?
O2 C7 C8 110.75(19) . . ?
C8 C7 C22 114.4(2) . . ?
C6 C1 C9 120.1(2) . . ?
C6 C1 C2 118.7(3) . . ?
C2 C1 C9 120.9(3) . . ?
C25B C24B C23B 116.7(3) . . ?
C1B C6B C7B 120.2(2) . . ?
C1B C6B C5B 119.0(2) . . ?
C5B C6B C7B 120.5(3) . . ?
O2B C9B C8B 110.98(18) . . ?
O2B C9B C22B 105.1(2) . . ?
C8B C9B C22B 113.9(2) . . ?
C32 C21 C22 109.7(2) . . ?
C32 C21 C11 113.3(2) . . ?
C11 C21 C22 117.2(2) . . ?
O3B C12B N2B 125.7(3) . . ?
O3B C12B C11B 127.6(2) . . ?
N2B C12B C11B 106.5(2) . . ?
C24 C22 C7 109.4(2) . . ?
C24 C22 C21 117.7(2) . . ?
C24 C22 C23 102.1(2) . . ?
C7 C22 C21 110.5(2) . . ?
C23 C22 C7 110.1(2) . . ?
C23 C22 C21 106.6(2) . . ?
O1 C9 C1 122.6(2) . . ?
O1 C9 C8 122.2(3) . . ?
C1 C9 C8 115.3(2) . . ?
C20 C15 N3 119.1(3) . . ?
C16 C15 N3 121.2(3) . . ?
C16 C15 C20 119.8(3) . . ?
O7 C12 N3 126.8(3) . . ?
O7 C12 C11 127.2(3) . . ?
N3 C12 C11 105.9(2) . . ?
F1 C26 C25 117.5(3) . . ?
F1 C26 C27 119.0(2) . . ?
C27 C26 C25 123.5(3) . . ?
C20B C15B N2B 119.3(3) . . ?
C16B C15B N2B 121.3(2) . . ?
C16B C15B C20B 119.5(3) . . ?
N2 C13 C11 113.5(3) . . ?
N2 C13 C14 121.8(3) . . ?
C14 C13 C11 124.8(3) . . ?
C7 C8 C10 114.2(2) . . ?
C9 C8 C7 106.5(2) . . ?
C9 C8 C10 111.9(2) . . ?
C24 C29 N1 109.7(2) . . ?
C24 C29 C28 121.3(3) . . ?
C28 C29 N1 128.9(3) . . ?
C23B C22B C21B 117.08(19) . . ?
C23B C22B C00S 101.9(2) . . ?
C23B C22B C9B 110.7(2) . . ?
C00S C22B C21B 107.0(2) . . ?
C9B C22B C21B 111.2(2) . . ?
C9B C22B C00S 108.26(19) . . ?
C21B C11B C10B 109.4(2) . . ?
C13B C11B C21B 111.9(2) . . ?
C13B C11B C12B 99.7(2) . . ?
C13B C11B C10B 108.3(2) . . ?
C12B C11B C21B 117.9(2) . . ?
C12B C11B C10B 109.0(2) . . ?
O3 C23 N1 126.3(3) . . ?
O3 C23 C22 125.0(3) . . ?
N1 C23 C22 108.8(2) . . ?
C27 C28 C29 117.6(3) . . ?
N1B C29B C30B 117.9(3) . . ?
O7B C29B N1B 118.7(3) . . ?
O7B C29B C30B 123.4(3) . . ?
C26B C27B C28B 117.7(3) . . ?
C21 C11 C10 109.2(2) . . ?
C12 C11 C21 116.9(2) . . ?
C12 C11 C10 110.2(2) . . ?
C13 C11 C21 111.5(2) . . ?
C13 C11 C12 99.8(2) . . ?
C13 C11 C10 108.8(2) . . ?
O5 C33 C35 102.1(2) . . ?
O5 C33 C34 110.0(2) . . ?
O5 C33 C36 109.4(2) . . ?
C35 C33 C36 111.3(3) . . ?
C34 C33 C35 110.8(3) . . ?
C34 C33 C36 112.8(2) . . ?
O2 C6 C1 121.9(2) . . ?
O2 C6 C5 117.4(3) . . ?
C5 C6 C1 120.7(2) . . ?
C19B C20B C15B 119.5(3) . . ?
C24 C25 C26 116.8(3) . . ?
C8 C10 C11 115.0(2) . . ?
C4B C5B C6B 120.5(3) . . ?
C25B C26B C27B 120.0(3) . . ?
C6 C5 C4 119.5(3) . . ?
C2 C3 C4 119.4(3) . . ?
F003 C25B C24B 117.9(3) . . ?
F003 C25B C26B 118.8(2) . . ?
C26B C25B C24B 123.3(3) . . ?
C3B C2B C1B 119.1(3) . . ?
C5B C4B C3B 119.7(2) . . ?
C8B C10B C11B 114.5(2) . . ?
C3 C2 C1 120.7(3) . . ?
O4 C30 N1 119.2(3) . . ?
O4 C30 C31 123.0(3) . . ?
N1 C30 C31 117.7(3) . . ?
C19 C20 C15 119.6(3) . . ?
C19B C18B C17B 119.2(3) . . ?
C18B C19B C20B 121.2(3) . . ?
C26 C27 C28 119.8(3) . . ?
C2B C3B C4B 120.8(3) . . ?
C15 C16 C17 119.9(3) . . ?
C5 C4 C3 120.9(3) . . ?
C15B C16B C17B 120.1(3) . . ?
C18B C17B C16B 120.5(3) . . ?
C19 C18 C17 119.3(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C19 C20 120.8(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.126 0.046 -0.095 86.3 18.8 ?
2 0.126 0.546 0.095 86.3 18.8 ?
3 0.351 -0.004 0.591 66.4 14.3 ?
4 0.649 0.496 0.409 66.4 14.3 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.536
