# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mo_20251171_0m
_database_code_depnum_ccdc_archive 'CCDC 2525729'
loop_
_audit_author_name
_audit_author_address
'Yu Jiyuan'
;Beijing insititute of technology
China
;
_audit_update_record             
;
2026-01-26 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(Cl O4), C H2.3 Cl O3.178, C7 H10 F3 N12, C7 H5 F3 N12, C7 H8 F3 N12, 3(H2 O), C7 H9 F3 N12'
_chemical_formula_sum            'C29 H0.50 Cl4 F12 N48 O18.20'
_chemical_formula_weight         1682.35
_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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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                   13.619(2)
_cell_length_b                   15.295(3)
_cell_length_c                   17.404(2)
_cell_angle_alpha                69.224(6)
_cell_angle_beta                 69.711(6)
_cell_angle_gamma                83.327(7)
_cell_volume                     3179.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1195
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4697
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1072 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.6301.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12910
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.462
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6241
_reflns_number_total             12910
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         12910
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.2279
_refine_ls_R_factor_gt           0.1239
_refine_ls_restrained_S_all      1.275
_refine_ls_shift/su_max          3.017
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3204
_refine_ls_wR_factor_ref         0.4081
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.913(2)
 0.087(2)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 Cl00-O3 \\sim Cl00-O33 \\sim Cl00-O030 \\sim Cl00-O11 \\sim Cl00-O02Z \\sim
Cl00-O6
 with sigma of 0.02
4. Rigid bond restraints
 O33, O3, O02Z, O030, O02V
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl03, O02X, O02Y, O031, O7, O9, O8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl02, O02W, O1, O2, O5, O4, O10
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl00, O02Z, O030, O33, O6, O11, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
O030 \\sim O33 \\sim O3 \\sim O02V \\sim O02Z: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
Cl03 \\sim O02X \\sim O02Y \\sim O031 \\sim O9 \\sim O8 \\sim O7: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Cl02 \\sim O02W \\sim O1 \\sim O2 \\sim O5 \\sim O4 \\sim O10: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Cl00 \\sim O02Z \\sim O030 \\sim O3 \\sim O33 \\sim O6 \\sim O11: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
6. Others
 Sof(O5)=Sof(O4)=Sof(O10)=1-FVAR(1)
 Sof(O02W)=Sof(O1)=Sof(O2)=FVAR(1)
 Sof(O7)=Sof(O9)=Sof(O8)=1-FVAR(2)
 Sof(O02X)=Sof(O02Y)=Sof(O031)=FVAR(2)
 Sof(O33)=1-FVAR(3)
 Sof(O02Z)=Sof(O11)=0.53383*(1-FVAR(4))
 Sof(O3)=0.26692*FVAR(4)
 Sof(O030)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(O6)=0.53383*FVAR(4)
7.a Free rotating group:
 O00C(H00C,H00D), O01H(H01U,H01V), O01N(H01W,H01X)
7.b Rotating group:
 N01I(H01Q,H01R), N01L(H01S,H01T), N01Q(H01J,H01K), N01U(H01L,H01N), N01Z(H01E,
 H01F), N029(H02A,H02B), N30(H30A,H30B)
7.c Aromatic/amide H refined with riding coordinates:
 N00L(H00L), N00T(H00T), N00U(H00U), N010(H010), N012(H012), N017(H017),
 N01A(H01G), N01M(H01M)
7.d X=CH2 refined with riding coordinates:
 N00K(H00A,H00B), N01J(H01A,H01B), N01K(H01H,H01I), N01P(H01C,H01D), N01R(H01O,
 H01P)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
7.f Idealised tetrahedral OH refined as rotating group:
 O02P(H02P)
;
_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
Cl01 Cl 1.71021(17) 0.12657(16) -1.04366(14) 0.0438(6) Uani 1 1 d . . . . .
Cl02 Cl 1.56533(18) 0.23215(17) -0.52274(15) 0.0489(6) Uani 1 1 d . U . . .
Cl03 Cl 1.0585(2) 0.46942(19) -0.62723(17) 0.0577(7) Uani 1 1 d . U . . .
Cl00 Cl 1.8854(3) 0.5196(3) -0.8808(3) 0.0971(12) Uani 1 1 d D U . . .
F005 F 1.3326(4) 0.0293(4) -0.2123(3) 0.0572(15) Uani 1 1 d . . . . .
F006 F 1.2067(4) -0.0571(4) -0.1921(3) 0.0569(15) Uani 1 1 d . . . . .
F007 F 1.5524(4) 0.2691(4) -1.2897(3) 0.0657(17) Uani 1 1 d . . . . .
F008 F 1.4228(5) 0.2087(5) -1.2964(3) 0.0673(17) Uani 1 1 d . . . . .
F009 F 1.4145(6) 0.3492(4) -1.2952(4) 0.0750(19) Uani 1 1 d . . . . .
F00A F 0.7532(5) 0.5695(4) -0.6242(4) 0.0669(17) Uani 1 1 d . . . . .
F00B F 0.6179(5) 0.4892(4) -0.5847(4) 0.0737(19) Uani 1 1 d . . . . .
O00C O 1.2714(5) 0.6223(5) -0.7732(4) 0.0465(15) Uani 1 1 d G . . . .
H00C H 1.243175 0.661509 -0.745785 0.070 Uiso 1 1 d G U . . .
H00D H 1.255504 0.567465 -0.733418 0.070 Uiso 1 1 d G U . . .
F00D F 1.1782(5) 0.0824(4) -0.1899(4) 0.079(2) Uani 1 1 d . . . . .
F00E F 2.0754(5) 0.1520(5) -1.0023(4) 0.078(2) Uani 1 1 d . . . . .
F00F F 2.1054(4) 0.2524(5) -1.1278(4) 0.079(2) Uani 1 1 d . . . . .
N00G N 1.0188(5) 0.0823(5) -0.4389(4) 0.0341(16) Uani 1 1 d . . . . .
N00H N 1.3056(5) 0.1413(5) -0.9056(4) 0.0328(15) Uani 1 1 d . . . . .
N00I N 0.9180(5) 0.0833(5) -0.2966(4) 0.0351(16) Uani 1 1 d . . . . .
N00J N 1.3249(5) 0.2201(5) -1.0376(4) 0.0359(16) Uani 1 1 d . . . . .
N00K N 1.1430(5) -0.0322(5) -0.4505(4) 0.0386(17) Uani 1 1 d . . . . .
H00A H 1.179373 -0.079326 -0.427601 0.046 Uiso 1 1 calc R U . . .
H00B H 1.156781 -0.009688 -0.507259 0.046 Uiso 1 1 calc R U . . .
N00L N 1.3772(5) 0.0879(5) -0.5414(4) 0.0388(17) Uani 1 1 d . . . . .
H00L H 1.424585 0.051870 -0.564395 0.047 Uiso 1 1 calc R U . . .
N00M N 1.3211(5) 0.2885(5) -0.7079(4) 0.0367(16) Uiso 1 1 d . . . . .
F00N F 0.6400(6) 0.5512(5) -0.5000(4) 0.082(2) Uani 1 1 d . . . . .
N00O N 1.6920(5) 0.3966(5) -0.9245(4) 0.0367(16) Uani 1 1 d . . . . .
N00P N 1.3227(5) 0.0320(5) -0.7795(4) 0.0379(17) Uani 1 1 d . . . . .
N00Q N 1.8963(5) 0.3258(5) -1.0742(4) 0.0371(17) Uani 1 1 d . . . . .
N00R N 1.8212(5) 0.3037(5) -0.9374(4) 0.0361(16) Uani 1 1 d . . . . .
N00S N 1.2603(5) 0.1476(5) -0.4480(4) 0.0381(17) Uani 1 1 d . . . . .
N00T N 1.3793(5) 0.0913(5) -0.9539(4) 0.0383(17) Uani 1 1 d . . . . .
H00T H 1.412260 0.039319 -0.935293 0.046 Uiso 1 1 calc R U . . .
N00U N 0.7340(5) 0.3938(5) -0.4361(4) 0.0374(17) Uani 1 1 d . . . . .
H00U H 0.699180 0.417570 -0.395186 0.045 Uiso 1 1 calc R U . . .
N00V N 1.4471(5) 0.1671(5) -0.7140(4) 0.0381(17) Uani 1 1 d . . . . .
N00W N 1.4382(5) 0.2855(5) -0.8449(4) 0.0365(16) Uani 1 1 d . . . . .
N00X N 0.8024(5) 0.3688(5) -0.5646(4) 0.0359(16) Uani 1 1 d . . . . .
N00Y N 1.3311(5) 0.0250(5) -0.3799(4) 0.0384(17) Uani 1 1 d . . . . .
N00Z N 0.8877(5) 0.1910(5) -0.4150(4) 0.0361(16) Uani 1 1 d . . . . .
N010 N 1.2179(5) 0.1419(5) -0.3619(4) 0.0415(18) Uani 1 1 d . . . . .
H010 H 1.172440 0.178708 -0.338420 0.050 Uiso 1 1 calc R U . . .
N011 N 1.4364(5) 0.1467(5) -1.1163(4) 0.0392(17) Uani 1 1 d . . . . .
N012 N 0.8950(5) 0.2236(5) -0.5049(4) 0.0402(18) Uani 1 1 d . . . . .
H012 H 0.928928 0.200121 -0.546237 0.048 Uiso 1 1 calc R U . . .
N013 N 1.0494(5) -0.0322(5) -0.3134(4) 0.0364(16) Uani 1 1 d . . . . .
N014 N 0.7961(5) 0.3139(5) -0.4315(4) 0.0356(16) Uani 1 1 d . . . . .
N015 N 1.2016(5) 0.1580(5) -0.7758(4) 0.0336(15) Uani 1 1 d . . . . .
N016 N 1.3380(6) 0.2762(5) -1.1226(4) 0.0419(18) Uani 1 1 d . . . . .
N017 N 1.5923(5) 0.5311(5) -0.9500(4) 0.0378(17) Uani 1 1 d . . . . .
H017 H 1.621940 0.545601 -1.006721 0.045 Uiso 1 1 calc R U . . .
N018 N 1.5726(5) 0.4248(5) -0.8062(4) 0.0367(16) Uani 1 1 d . . . . .
N019 N 1.3310(5) 0.1712(5) -0.5837(4) 0.0355(16) Uani 1 1 d . . . . .
N01A N 1.9017(5) 0.2393(5) -0.9413(5) 0.0411(18) Uani 1 1 d . . . . .
H01G H 1.920863 0.198724 -0.898620 0.049 Uiso 1 1 calc R U . . .
N01B N 1.2142(5) 0.0443(5) -0.6433(4) 0.0366(16) Uiso 1 1 d . . . . .
F01C F 1.9993(5) 0.1415(6) -1.0885(6) 0.095(3) Uani 1 1 d . . . . .
N01D N 1.4728(6) 0.5653(5) -0.8266(4) 0.0420(18) Uani 1 1 d . . . . .
N01E N 0.7966(6) 0.2333(6) -0.2865(5) 0.047(2) Uani 1 1 d . . . . .
O01F O 1.6030(6) 0.2731(6) -0.4780(5) 0.070(2) Uani 1 1 d . . . . .
N01G N 1.7184(6) 0.2908(5) -0.7906(4) 0.0428(18) Uani 1 1 d . . . . .
O01H O 1.0608(6) 0.2906(5) -0.3828(5) 0.062(2) Uani 1 1 d G . . . .
H01U H 1.029779 0.344457 -0.388538 0.093 Uiso 1 1 d G U . . .
H01V H 1.074819 0.276528 -0.334728 0.093 Uiso 1 1 d G U . . .
N01I N 1.0956(6) 0.1669(5) -0.6421(5) 0.0422(18) Uani 1 1 d . . . . .
H01Q H 1.077189 0.217343 -0.678871 0.051 Uiso 1 1 d R U . . .
H01R H 1.040201 0.129967 -0.610247 0.051 Uiso 1 1 d R U . . .
N01J N 1.2047(6) 0.2833(5) -0.5404(5) 0.0472(19) Uani 1 1 d . . . . .
H01A H 1.161014 0.298372 -0.496229 0.057 Uiso 1 1 calc R U . . .
H01B H 1.210231 0.319032 -0.594040 0.057 Uiso 1 1 calc R U . . .
N01K N 1.4905(6) 0.6626(5) -0.9647(5) 0.0462(19) Uani 1 1 d . . . . .
H01H H 1.443182 0.699169 -0.942580 0.055 Uiso 1 1 calc R U . . .
H01I H 1.519156 0.677576 -1.021505 0.055 Uiso 1 1 calc R U . . .
N01L N 1.5056(6) 0.0838(6) -1.1511(5) 0.0469(19) Uani 1 1 d . . . . .
H01S H 1.484335 0.026114 -1.118238 0.056 Uiso 1 1 d R U . . .
H01T H 1.505876 0.093929 -1.204231 0.056 Uiso 1 1 d R U . . .
N01M N 1.7410(5) 0.4177(5) -1.0154(4) 0.0396(17) Uani 1 1 d . . . . .
H01M H 1.724939 0.460072 -1.058856 0.047 Uiso 1 1 calc R U . . .
O01N O 1.1394(7) -0.2057(5) -0.2873(6) 0.071(2) Uani 1 1 d G . . . .
H01W H 1.147610 -0.217396 -0.237167 0.107 Uiso 1 1 d G U . . .
H01X H 1.159564 -0.148660 -0.320188 0.107 Uiso 1 1 d G U . . .
N01O N 1.3386(6) -0.0711(5) -0.6532(5) 0.0482(19) Uani 1 1 d . . . . .
N01P N 1.5617(6) 0.1716(6) -0.8445(5) 0.049(2) Uani 1 1 d . . . . .
H01C H 1.591251 0.121452 -0.817551 0.059 Uiso 1 1 calc R U . . .
H01D H 1.586482 0.196862 -0.901531 0.059 Uiso 1 1 calc R U . . .
N01Q N 1.4584(6) 0.4609(5) -0.6885(5) 0.0453(19) Uani 1 1 d . . . . .
H01J H 1.395137 0.484824 -0.675476 0.054 Uiso 1 1 d R U . . .
H01K H 1.453922 0.399503 -0.664694 0.054 Uiso 1 1 d R U . . .
N01R N 0.9516(6) -0.0254(5) -0.1776(4) 0.0444(19) Uani 1 1 d . . . . .
H01O H 0.985866 -0.073958 -0.153901 0.053 Uiso 1 1 calc R U . . .
H01P H 0.902399 0.000621 -0.144343 0.053 Uiso 1 1 calc R U . . .
N01T N 1.2071(6) 0.2855(5) -0.9360(5) 0.049(2) Uani 1 1 d . . . . .
N01U N 1.9162(6) 0.3484(6) -1.1634(5) 0.049(2) Uani 1 1 d . . . . .
H01L H 1.917703 0.296771 -1.175194 0.059 Uiso 1 1 d R U . . .
H01N H 1.865993 0.384758 -1.178147 0.059 Uiso 1 1 d R U . . .
O01V O 1.7996(6) 0.1122(6) -1.1094(4) 0.073(2) Uani 1 1 d . . . . .
O01W O 1.7278(6) 0.2017(6) -1.0180(5) 0.078(2) Uani 1 1 d . . . . .
O01X O 1.6258(6) 0.1537(6) -1.0767(6) 0.073(2) Uani 1 1 d . . . . .
C01Y C 0.9467(6) 0.1135(5) -0.3824(5) 0.0315(18) Uiso 1 1 d . . . . .
N01Z N 1.3917(6) -0.0536(6) -0.3518(5) 0.052(2) Uani 1 1 d . . . . .
H01E H 1.351277 -0.103650 -0.321655 0.063 Uiso 1 1 d R U . . .
H01F H 1.438835 -0.062559 -0.397924 0.063 Uiso 1 1 d R U . . .
O020 O 1.6820(7) 0.0438(6) -0.9693(5) 0.076(2) Uani 1 1 d . . . . .
C021 C 1.1722(6) 0.1208(6) -0.6873(5) 0.0342(19) Uani 1 1 d . . . . .
C022 C 1.3692(6) 0.2123(6) -0.6748(5) 0.0330(18) Uiso 1 1 d . . . . .
C023 C 0.8251(6) 0.2440(6) -0.3698(5) 0.0339(18) Uani 1 1 d . . . . .
C024 C 1.3855(6) 0.1412(6) -1.0317(5) 0.0344(19) Uani 1 1 d . . . . .
C025 C 1.2742(6) 0.1088(6) -0.8138(5) 0.0333(18) Uani 1 1 d . . . . .
O026 O 1.0152(6) 0.4053(5) -0.5409(5) 0.072(2) Uani 1 1 d . . . . .
C027 C 0.9741(6) 0.0086(6) -0.2638(5) 0.0357(19) Uani 1 1 d . . . . .
C028 C 1.0669(6) 0.0050(6) -0.3993(5) 0.0357(19) Uani 1 1 d . . . . .
N029 N 0.8197(7) 0.3799(6) -0.6523(5) 0.057(2) Uani 1 1 d . . . . .
H02A H 0.871146 0.342812 -0.669086 0.069 Uiso 1 1 d R U . . .
H02B H 0.762432 0.364398 -0.657724 0.069 Uiso 1 1 d R U . . .
C02A C 1.6151(6) 0.4543(6) -0.8926(6) 0.037(2) Uani 1 1 d . . . . .
C02B C 1.2891(6) 0.0043(6) -0.6917(5) 0.0338(19) Uani 1 1 d . . . . .
C02C C 1.8156(7) 0.3577(6) -1.0169(5) 0.0354(19) Uani 1 1 d . . . . .
C02D C 0.8383(6) 0.2961(6) -0.5078(5) 0.036(2) Uani 1 1 d . . . . .
C02E C 1.4806(6) 0.2086(6) -0.7997(5) 0.0357(19) Uani 1 1 d . . . . .
C02F C 1.2600(7) 0.2097(6) -0.5267(5) 0.039(2) Uani 1 1 d . . . . .
C02G C 1.5188(7) 0.5845(6) -0.9123(5) 0.038(2) Uani 1 1 d . . . . .
C02H C 1.2642(6) 0.0658(6) -0.3240(5) 0.037(2) Uani 1 1 d . . . . .
C02I C 1.3596(7) 0.3224(6) -0.7957(6) 0.038(2) Uani 1 1 d . . . . .
C02J C 1.5012(6) 0.4846(6) -0.7751(6) 0.038(2) Uiso 1 1 d . . . . .
C02K C 1.7404(7) 0.3277(6) -0.8757(6) 0.039(2) Uani 1 1 d . . . . .
C02L C 1.9409(6) 0.2545(6) -1.0234(5) 0.036(2) Uani 1 1 d . . . . .
C02M C 1.3315(6) 0.0792(6) -0.4607(5) 0.0343(19) Uani 1 1 d . . . . .
C02N C 1.4041(7) 0.2310(6) -1.1652(5) 0.039(2) Uani 1 1 d . . . . .
C02O C 1.2724(6) 0.2205(6) -0.9560(5) 0.0353(19) Uani 1 1 d . . . . .
O02P O 1.0453(7) 0.3342(7) -0.7924(6) 0.092(3) Uani 1 1 d . . . . .
H02P H 1.075042 0.354831 -0.767269 0.138 Uiso 1 1 calc R U . . .
C02Q C 0.7420(7) 0.4232(6) -0.5180(5) 0.040(2) Uani 1 1 d . . . . .
C02R C 0.6881(7) 0.5093(7) -0.5562(6) 0.046(2) Uani 1 1 d . . . . .
C02S C 1.4489(8) 0.2646(7) -1.2633(6) 0.050(3) Uani 1 1 d . . . . .
C02T C 1.2427(8) 0.0283(7) -0.2273(6) 0.050(2) Uani 1 1 d . . . . .
C02U C 2.0303(7) 0.1997(7) -1.0614(6) 0.049(3) Uani 1 1 d . . . . .
O02V O 1.9365(9) 0.5230(8) -0.8242(7) 0.073(4) Uani 0.71(2) 1 d . U . A 1
O02W O 1.6006(10) 0.2921(8) -0.6119(7) 0.070(3) Uani 0.685(8) 1 d . U P B 1
O02X O 0.9868(14) 0.5325(13) -0.6508(11) 0.067(3) Uani 0.488(11) 1 d . U P C 1
O02Y O 1.1075(14) 0.4238(12) -0.6882(11) 0.068(3) Uani 0.488(11) 1 d . U P C 1
O02Z O 1.920(7) 0.438(4) -0.822(5) 0.080(4) Uani 0.100(7) 1 d D U P A 1
O030 O 1.900(3) 0.597(3) -0.958(3) 0.076(4) Uani 0.433(7) 1 d D U P A 1
O031 O 1.1388(13) 0.5061(13) -0.6155(11) 0.077(3) Uani 0.488(11) 1 d . U P C 1
O1 O 1.5979(10) 0.1417(8) -0.5150(8) 0.068(2) Uani 0.685(8) 1 d . U P B 1
O2 O 1.4524(8) 0.2419(8) -0.4941(7) 0.065(2) Uani 0.685(8) 1 d . U P B 1
O3 O 1.7728(14) 0.508(2) -0.8281(17) 0.059(4) Uani 0.217(4) 1 d D U P A 1
N30 N 1.3150(6) 0.4018(5) -0.8357(5) 0.0450(18) Uani 1 1 d . . . . .
H30A H 1.326775 0.405733 -0.889929 0.054 Uiso 1 1 d R U . . .
H30B H 1.246908 0.399570 -0.808315 0.054 Uiso 1 1 d R U . . .
O5 O 1.5251(19) 0.1385(16) -0.4637(16) 0.061(3) Uani 0.315(8) 1 d . U P B 2
O4 O 1.657(2) 0.1770(18) -0.5545(17) 0.067(3) Uani 0.315(8) 1 d . U P B 2
O10 O 1.524(2) 0.2664(17) -0.5885(15) 0.064(3) Uani 0.315(8) 1 d . U P B 2
O33 O 1.789(2) 0.548(3) -0.898(3) 0.076(4) Uani 0.188(13) 1 d D U P A 2
C1 C 1.0133(12) 0.4125(12) -0.8566(13) 0.133(7) Uani 1 1 d . . . . .
H1A H 1.047815 0.469942 -0.866034 0.199 Uiso 0.433(7) 1 calc R U P A 2
H1B H 0.937241 0.419744 -0.835170 0.199 Uiso 0.433(7) 1 calc R U P A 2
H1C H 1.033575 0.400123 -0.911569 0.199 Uiso 0.433(7) 1 calc R U P A 2
O7 O 1.1596(13) 0.4414(11) -0.6726(11) 0.072(3) Uani 0.512(11) 1 d . U P C 2
O9 O 0.9839(13) 0.4898(14) -0.6701(12) 0.077(3) Uani 0.512(11) 1 d . U P C 2
O8 O 1.0777(13) 0.5619(11) -0.6307(10) 0.073(3) Uani 0.512(11) 1 d . U P C 2
O6 O 1.9236(14) 0.4344(11) -0.9007(12) 0.072(3) Uani 0.433(7) 1 d D U P A 2
O11 O 1.910(13) 0.623(12) -0.935(12) 0.079(5) Uani 0.100(7) 1 d D U P A 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
Cl01 O01V 1.411(7) . ?
Cl01 O01W 1.441(8) . ?
Cl01 O01X 1.415(7) . ?
Cl01 O020 1.425(8) . ?
Cl02 O01F 1.399(7) . ?
Cl02 O02W 1.434(10) . ?
Cl02 O1 1.377(12) . ?
Cl02 O2 1.451(10) . ?
Cl02 O5 1.47(2) . ?
Cl02 O4 1.48(3) . ?
Cl02 O10 1.36(2) . ?
Cl03 O026 1.429(7) . ?
Cl03 O02X 1.352(17) . ?
Cl03 O02Y 1.408(17) . ?
Cl03 O031 1.390(17) . ?
Cl03 O7 1.432(15) . ?
Cl03 O9 1.404(17) . ?
Cl03 O8 1.445(16) . ?
Cl00 O02V 1.406(10) . ?
Cl00 O02Z 1.45(2) . ?
Cl00 O030 1.416(15) . ?
Cl00 O3 1.482(18) . ?
Cl00 O33 1.435(18) . ?
Cl00 O6 1.458(15) . ?
Cl00 O11 1.53(11) . ?
F005 C02T 1.340(11) . ?
F006 C02T 1.302(12) . ?
F007 C02S 1.324(11) . ?
F008 C02S 1.323(12) . ?
F009 C02S 1.317(11) . ?
F00A C02R 1.313(10) . ?
F00B C02R 1.326(11) . ?
O00C H00C 0.8700 . ?
O00C H00D 0.8700 . ?
F00D C02T 1.303(11) . ?
F00E C02U 1.330(11) . ?
F00F C02U 1.320(10) . ?
N00G C01Y 1.308(10) . ?
N00G C028 1.363(10) . ?
N00H N00T 1.411(9) . ?
N00H C025 1.412(10) . ?
N00H C02O 1.355(10) . ?
N00I C01Y 1.321(10) . ?
N00I C027 1.360(10) . ?
N00J N016 1.382(9) . ?
N00J C024 1.374(11) . ?
N00J C02O 1.352(10) . ?
N00K H00A 0.8800 . ?
N00K H00B 0.8800 . ?
N00K C028 1.333(10) . ?
N00L H00L 0.8800 . ?
N00L N019 1.425(9) . ?
N00L C02M 1.288(10) . ?
N00M C022 1.314(10) . ?
N00M C02I 1.350(10) . ?
F00N C02R 1.302(11) . ?
N00O N01M 1.418(9) . ?
N00O C02A 1.383(11) . ?
N00O C02K 1.363(10) . ?
N00P C025 1.329(10) . ?
N00P C02B 1.351(10) . ?
N00Q N01U 1.396(9) . ?
N00Q C02C 1.379(11) . ?
N00Q C02L 1.369(10) . ?
N00R N01A 1.386(10) . ?
N00R C02C 1.360(10) . ?
N00R C02K 1.366(10) . ?
N00S N010 1.380(9) . ?
N00S C02F 1.363(10) . ?
N00S C02M 1.365(11) . ?
N00T H00T 0.8800 . ?
N00T C024 1.275(10) . ?
N00U H00U 0.8800 . ?
N00U N014 1.397(9) . ?
N00U C02Q 1.301(10) . ?
N00V C022 1.316(10) . ?
N00V C02E 1.326(10) . ?
N00W C02E 1.356(10) . ?
N00W C02I 1.329(10) . ?
N00X N029 1.412(9) . ?
N00X C02D 1.372(10) . ?
N00X C02Q 1.372(11) . ?
N00Y N01Z 1.413(9) . ?
N00Y C02H 1.360(10) . ?
N00Y C02M 1.355(10) . ?
N00Z N012 1.434(9) . ?
N00Z C01Y 1.411(10) . ?
N00Z C023 1.353(10) . ?
N010 H010 0.8800 . ?
N010 C02H 1.327(10) . ?
N011 N01L 1.410(10) . ?
N011 C024 1.368(10) . ?
N011 C02N 1.389(10) . ?
N012 H012 0.8800 . ?
N012 C02D 1.271(11) . ?
N013 C027 1.343(10) . ?
N013 C028 1.340(10) . ?
N014 C023 1.354(10) . ?
N014 C02D 1.364(10) . ?
N015 C021 1.364(10) . ?
N015 C025 1.306(10) . ?
N016 C02N 1.263(11) . ?
N017 H017 0.8800 . ?
N017 C02A 1.331(10) . ?
N017 C02G 1.355(11) . ?
N018 C02A 1.332(10) . ?
N018 C02J 1.362(11) . ?
N019 C022 1.405(10) . ?
N019 C02F 1.373(11) . ?
N01A H01G 0.8800 . ?
N01A C02L 1.283(10) . ?
N01B C021 1.340(10) . ?
N01B C02B 1.323(10) . ?
F01C C02U 1.312(12) . ?
N01D C02G 1.336(11) . ?
N01D C02J 1.350(11) . ?
N01E C023 1.316(10) . ?
N01G C02K 1.320(10) . ?
O01H H01U 0.8700 . ?
O01H H01V 0.8700 . ?
N01I H01Q 0.8847 . ?
N01I H01R 0.8848 . ?
N01I C021 1.363(10) . ?
N01J H01A 0.8800 . ?
N01J H01B 0.8800 . ?
N01J C02F 1.276(11) . ?
N01K H01H 0.8800 . ?
N01K H01I 0.8800 . ?
N01K C02G 1.331(11) . ?
N01L H01S 0.8808 . ?
N01L H01T 0.8808 . ?
N01M H01M 0.8800 . ?
N01M C02C 1.286(11) . ?
O01N H01W 0.8700 . ?
O01N H01X 0.8700 . ?
N01O C02B 1.348(11) . ?
N01P H01C 0.8800 . ?
N01P H01D 0.8800 . ?
N01P C02E 1.310(11) . ?
N01Q H01J 0.8816 . ?
N01Q H01K 0.8817 . ?
N01Q C02J 1.340(10) . ?
N01R H01O 0.8800 . ?
N01R H01P 0.8800 . ?
N01R C027 1.335(10) . ?
N01T C02O 1.314(11) . ?
N01U H01L 0.8803 . ?
N01U H01N 0.8803 . ?
N01Z H01E 0.8811 . ?
N01Z H01F 0.8810 . ?
N029 H02A 0.8839 . ?
N029 H02B 0.8841 . ?
C02H C02T 1.504(12) . ?
C02I N30 1.360(11) . ?
C02L C02U 1.489(12) . ?
C02N C02S 1.510(12) . ?
O02P H02P 0.8400 . ?
O02P C1 1.46(2) . ?
C02Q C02R 1.486(12) . ?
O02V O02Z 1.33(8) . ?
O02Z C1 1.28(9) 1_655 ?
N30 H30A 0.8816 . ?
N30 H30B 0.8817 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9810 . ?
C1 H1C 0.9801 . ?
C1 O6 1.60(3) 1_455 ?

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
O01V Cl01 O01W 110.8(5) . . ?
O01V Cl01 O01X 109.2(5) . . ?
O01V Cl01 O020 111.3(5) . . ?
O01X Cl01 O01W 106.9(5) . . ?
O01X Cl01 O020 109.3(5) . . ?
O020 Cl01 O01W 109.3(5) . . ?
O01F Cl02 O02W 105.5(6) . . ?
O01F Cl02 O2 106.8(6) . . ?
O01F Cl02 O5 108.0(10) . . ?
O01F Cl02 O4 100.8(11) . . ?
O02W Cl02 O2 105.1(7) . . ?
O1 Cl02 O01F 114.3(6) . . ?
O1 Cl02 O02W 110.9(7) . . ?
O1 Cl02 O2 113.5(7) . . ?
O5 Cl02 O4 81.5(14) . . ?
O10 Cl02 O01F 134.1(11) . . ?
O10 Cl02 O5 112.6(14) . . ?
O10 Cl02 O4 105.5(15) . . ?
O026 Cl03 O8 113.9(8) . . ?
O02X Cl03 O026 111.5(8) . . ?
O02X Cl03 O02Y 112.6(10) . . ?
O02X Cl03 O031 114.8(12) . . ?
O02Y Cl03 O026 112.5(8) . . ?
O031 Cl03 O026 98.6(8) . . ?
O031 Cl03 O02Y 105.9(11) . . ?
O7 Cl03 O026 112.4(7) . . ?
O7 Cl03 O8 103.1(10) . . ?
O9 Cl03 O026 109.9(8) . . ?
O9 Cl03 O7 116.5(11) . . ?
O9 Cl03 O8 100.3(11) . . ?
O02V Cl00 O02Z 55(3) . . ?
O02V Cl00 O030 117(2) . . ?
O02V Cl00 O3 105.2(12) . . ?
O02Z Cl00 O3 96(4) . . ?
O030 Cl00 O02Z 154(4) . . ?
O030 Cl00 O3 109.9(19) . . ?
O33 Cl00 O6 110.7(19) . . ?
O33 Cl00 O11 80(7) . . ?
O6 Cl00 O11 131(10) . . ?
H00C O00C H00D 104.5 . . ?
C01Y N00G C028 111.9(7) . . ?
N00T N00H C025 120.7(6) . . ?
C02O N00H N00T 113.3(6) . . ?
C02O N00H C025 126.0(7) . . ?
C01Y N00I C027 113.4(7) . . ?
C024 N00J N016 112.8(7) . . ?
C02O N00J N016 139.0(7) . . ?
C02O N00J C024 108.2(6) . . ?
H00A N00K H00B 120.0 . . ?
C028 N00K H00A 120.0 . . ?
C028 N00K H00B 120.0 . . ?
N019 N00L H00L 129.1 . . ?
C02M N00L H00L 129.2 . . ?
C02M N00L N019 101.7(6) . . ?
C022 N00M C02I 112.5(7) . . ?
C02A N00O N01M 120.4(7) . . ?
C02K N00O N01M 113.6(6) . . ?
C02K N00O C02A 124.9(7) . . ?
C025 N00P C02B 111.8(7) . . ?
C02C N00Q N01U 127.3(7) . . ?
C02L N00Q N01U 126.2(7) . . ?
C02L N00Q C02C 105.5(6) . . ?
C02C N00R N01A 113.5(7) . . ?
C02C N00R C02K 108.0(7) . . ?
C02K N00R N01A 138.5(7) . . ?
C02F N00S N010 137.1(7) . . ?
C02F N00S C02M 109.3(7) . . ?
C02M N00S N010 113.1(6) . . ?
N00H N00T H00T 129.1 . . ?
C024 N00T N00H 101.7(6) . . ?
C024 N00T H00T 129.1 . . ?
N014 N00U H00U 129.8 . . ?
C02Q N00U H00U 129.8 . . ?
C02Q N00U N014 100.4(7) . . ?
C022 N00V C02E 112.3(7) . . ?
C02I N00W C02E 114.4(7) . . ?
C02D N00X N029 125.3(7) . . ?
C02Q N00X N029 127.7(7) . . ?
C02Q N00X C02D 106.8(6) . . ?
C02H N00Y N01Z 122.1(7) . . ?
C02H N00Y C02M 106.4(7) . . ?
C02M N00Y N01Z 131.2(7) . . ?
C01Y N00Z N012 120.4(6) . . ?
C023 N00Z N012 113.5(6) . . ?
C023 N00Z C01Y 126.1(7) . . ?
N00S N010 H010 129.4 . . ?
C02H N010 N00S 101.2(7) . . ?
C02H N010 H010 129.4 . . ?
C024 N011 N01L 130.5(7) . . ?
C024 N011 C02N 104.5(7) . . ?
C02N N011 N01L 125.0(7) . . ?
N00Z N012 H012 130.0 . . ?
C02D N012 N00Z 100.0(6) . . ?
C02D N012 H012 130.0 . . ?
C028 N013 C027 115.8(7) . . ?
C023 N014 N00U 137.5(7) . . ?
C023 N014 C02D 107.7(7) . . ?
C02D N014 N00U 114.7(7) . . ?
C025 N015 C021 112.3(7) . . ?
C02N N016 N00J 102.2(6) . . ?
C02A N017 H017 123.4 . . ?
C02A N017 C02G 113.1(7) . . ?
C02G N017 H017 123.5 . . ?
C02A N018 C02J 114.0(7) . . ?
C022 N019 N00L 120.1(6) . . ?
C02F N019 N00L 113.1(6) . . ?
C02F N019 C022 126.2(7) . . ?
N00R N01A H01G 129.2 . . ?
C02L N01A N00R 101.6(7) . . ?
C02L N01A H01G 129.2 . . ?
C02B N01B C021 115.5(7) . . ?
C02G N01D C02J 116.0(7) . . ?
H01U O01H H01V 104.5 . . ?
H01Q N01I H01R 108.9 . . ?
C021 N01I H01Q 109.7 . . ?
C021 N01I H01R 109.7 . . ?
H01A N01J H01B 120.0 . . ?
C02F N01J H01A 120.0 . . ?
C02F N01J H01B 120.0 . . ?
H01H N01K H01I 120.0 . . ?
C02G N01K H01H 119.9 . . ?
C02G N01K H01I 120.1 . . ?
N011 N01L H01S 109.2 . . ?
N011 N01L H01T 109.3 . . ?
H01S N01L H01T 109.4 . . ?
N00O N01M H01M 129.6 . . ?
C02C N01M N00O 100.7(6) . . ?
C02C N01M H01M 129.6 . . ?
H01W O01N H01X 109.5 . . ?
H01C N01P H01D 120.0 . . ?
C02E N01P H01C 120.0 . . ?
C02E N01P H01D 120.0 . . ?
H01J N01Q H01K 109.2 . . ?
C02J N01Q H01J 109.5 . . ?
C02J N01Q H01K 109.5 . . ?
H01O N01R H01P 120.0 . . ?
C027 N01R H01O 119.9 . . ?
C027 N01R H01P 120.1 . . ?
N00Q N01U H01L 109.3 . . ?
N00Q N01U H01N 109.1 . . ?
H01L N01U H01N 109.4 . . ?
N00G C01Y N00Z 117.6(7) . . ?
N00I C01Y N00G 130.0(7) . . ?
N00I C01Y N00Z 112.4(7) . . ?
N00Y N01Z H01E 110.0 . . ?
N00Y N01Z H01F 108.5 . . ?
H01E N01Z H01F 109.2 . . ?
N01B C021 N015 124.6(7) . . ?
N01B C021 N01I 119.1(7) . . ?
N01I C021 N015 116.4(7) . . ?
N00M C022 N00V 129.8(8) . . ?
N00M C022 N019 115.7(7) . . ?
N00V C022 N019 114.5(7) . . ?
N014 C023 N00Z 103.0(7) . . ?
N01E C023 N00Z 130.4(8) . . ?
N01E C023 N014 126.5(8) . . ?
N00T C024 N00J 113.7(7) . . ?
N00T C024 N011 141.8(8) . . ?
N011 C024 N00J 104.4(7) . . ?
N00P C025 N00H 114.6(7) . . ?
N015 C025 N00H 115.3(7) . . ?
N015 C025 N00P 130.1(7) . . ?
N013 C027 N00I 123.5(7) . . ?
N01R C027 N00I 117.4(7) . . ?
N01R C027 N013 119.1(7) . . ?
N00K C028 N00G 117.2(7) . . ?
N013 C028 N00G 125.2(8) . . ?
N013 C028 N00K 117.3(7) . . ?
N00X N029 H02A 109.0 . . ?
N00X N029 H02B 110.0 . . ?
H02A N029 H02B 108.9 . . ?
N017 C02A N00O 117.6(7) . . ?
N018 C02A N00O 114.4(7) . . ?
N018 C02A N017 128.0(8) . . ?
N01B C02B N00P 125.7(7) . . ?
N01B C02B N01O 119.8(7) . . ?
N01O C02B N00P 114.5(7) . . ?
N00R C02C N00Q 103.8(7) . . ?
N01M C02C N00Q 141.2(8) . . ?
N01M C02C N00R 114.9(7) . . ?
N012 C02D N00X 141.4(8) . . ?
N012 C02D N014 115.7(7) . . ?
N014 C02D N00X 102.9(7) . . ?
N00V C02E N00W 125.7(8) . . ?
N01P C02E N00V 117.0(7) . . ?
N01P C02E N00W 117.3(7) . . ?
N00S C02F N019 102.3(7) . . ?
N01J C02F N00S 127.0(8) . . ?
N01J C02F N019 130.8(8) . . ?
N01D C02G N017 125.3(8) . . ?
N01K C02G N017 117.4(7) . . ?
N01K C02G N01D 117.4(8) . . ?
N00Y C02H C02T 123.5(7) . . ?
N010 C02H N00Y 114.3(7) . . ?
N010 C02H C02T 122.2(7) . . ?
N00M C02I N30 116.6(8) . . ?
N00W C02I N00M 125.1(8) . . ?
N00W C02I N30 118.3(8) . . ?
N01D C02J N018 123.5(8) . . ?
N01Q C02J N018 117.2(7) . . ?
N01Q C02J N01D 119.3(8) . . ?
N00O C02K N00R 102.7(7) . . ?
N01G C02K N00O 130.8(8) . . ?
N01G C02K N00R 126.6(8) . . ?
N00Q C02L C02U 122.0(7) . . ?
N01A C02L N00Q 115.5(8) . . ?
N01A C02L C02U 122.5(8) . . ?
N00L C02M N00S 113.7(7) . . ?
N00L C02M N00Y 141.4(8) . . ?
N00Y C02M N00S 104.9(7) . . ?
N011 C02N C02S 120.2(8) . . ?
N016 C02N N011 116.0(7) . . ?
N016 C02N C02S 123.7(8) . . ?
N00H C02O N00J 103.0(7) . . ?
N01T C02O N00H 131.5(8) . . ?
N01T C02O N00J 125.4(7) . . ?
C1 O02P H02P 109.0 . . ?
N00U C02Q N00X 115.1(7) . . ?
N00U C02Q C02R 121.2(8) . . ?
N00X C02Q C02R 123.6(8) . . ?
F00A C02R C02Q 112.0(7) . . ?
F00B C02R F00A 105.7(8) . . ?
F00B C02R C02Q 110.6(8) . . ?
F00N C02R F00A 108.1(8) . . ?
F00N C02R F00B 108.0(8) . . ?
F00N C02R C02Q 112.1(8) . . ?
F007 C02S C02N 110.9(8) . . ?
F008 C02S F007 107.9(9) . . ?
F008 C02S F009 108.8(8) . . ?
F008 C02S C02N 112.0(8) . . ?
F009 C02S F007 107.6(8) . . ?
F009 C02S C02N 109.6(8) . . ?
F005 C02T C02H 108.4(8) . . ?
F006 C02T F005 108.4(8) . . ?
F006 C02T F00D 110.1(8) . . ?
F006 C02T C02H 112.4(8) . . ?
F00D C02T F005 106.7(9) . . ?
F00D C02T C02H 110.7(8) . . ?
F00E C02U C02L 110.0(8) . . ?
F00F C02U F00E 105.4(8) . . ?
F00F C02U F01C 107.4(9) . . ?
F00F C02U C02L 113.4(8) . . ?
F01C C02U F00E 109.3(9) . . ?
F01C C02U C02L 111.2(8) . . ?
Cl00 O02V O02Z 64.1(19) . . ?
C02I N30 H30A 109.0 . . ?
C02I N30 H30B 109.4 . . ?
H30A N30 H30B 109.2 . . ?
O02P C1 H1A 108.4 . . ?
O02P C1 H1B 111.0 . . ?
O02P C1 H1C 110.4 . . ?
O02P C1 O6 137.7(14) . 1_455 ?
O02Z C1 O02P 110(2) 1_455 . ?
O02Z C1 O6 55(4) 1_455 1_455 ?
H1A C1 H1B 108.9 . . ?
H1A C1 H1C 109.2 . . ?
H1B C1 H1C 108.8 . . ?
O6 C1 H1A 112.5 1_455 . ?
O6 C1 H1B 45.0 1_455 . ?
O6 C1 H1C 65.4 1_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N00H N00T C024 N00J 1.9(9) . . . . ?
N00H N00T C024 N011 178.3(11) . . . . ?
N00J N016 C02N N011 1.3(10) . . . . ?
N00J N016 C02N C02S -177.8(8) . . . . ?
N00L N019 C022 N00M 179.5(7) . . . . ?
N00L N019 C022 N00V 0.5(11) . . . . ?
N00L N019 C02F N00S -1.7(9) . . . . ?
N00L N019 C02F N01J 179.4(9) . . . . ?
N00O N01M C02C N00Q 176.5(11) . . . . ?
N00O N01M C02C N00R -2.2(9) . . . . ?
N00Q C02L C02U F00E 164.4(8) . . . . ?
N00Q C02L C02U F00F 46.8(13) . . . . ?
N00Q C02L C02U F01C -74.4(11) . . . . ?
N00R N01A C02L N00Q 2.7(10) . . . . ?
N00R N01A C02L C02U -178.5(8) . . . . ?
N00S N010 C02H N00Y 0.0(10) . . . . ?
N00S N010 C02H C02T -179.4(8) . . . . ?
N00T N00H C025 N00P 2.8(11) . . . . ?
N00T N00H C025 N015 -176.5(7) . . . . ?
N00T N00H C02O N00J 0.8(9) . . . . ?
N00T N00H C02O N01T -178.5(9) . . . . ?
N00U N014 C023 N00Z -180.0(9) . . . . ?
N00U N014 C023 N01E 0.2(16) . . . . ?
N00U N014 C02D N00X 0.7(9) . . . . ?
N00U N014 C02D N012 -179.8(7) . . . . ?
N00U C02Q C02R F00A 125.5(10) . . . . ?
N00U C02Q C02R F00B -116.9(10) . . . . ?
N00U C02Q C02R F00N 3.7(13) . . . . ?
N00X C02Q C02R F00A -55.0(12) . . . . ?
N00X C02Q C02R F00B 62.6(11) . . . . ?
N00X C02Q C02R F00N -176.7(8) . . . . ?
N00Y C02H C02T F005 61.4(12) . . . . ?
N00Y C02H C02T F006 -58.3(12) . . . . ?
N00Y C02H C02T F00D 178.1(8) . . . . ?
N00Z N012 C02D N00X 179.3(11) . . . . ?
N00Z N012 C02D N014 0.1(10) . . . . ?
N010 N00S C02F N019 172.8(9) . . . . ?
N010 N00S C02F N01J -8.2(17) . . . . ?
N010 N00S C02M N00L -175.2(7) . . . . ?
N010 N00S C02M N00Y 3.0(9) . . . . ?
N010 C02H C02T F005 -119.2(9) . . . . ?
N010 C02H C02T F006 121.1(9) . . . . ?
N010 C02H C02T F00D -2.5(13) . . . . ?
N011 C02N C02S F007 -55.7(12) . . . . ?
N011 C02N C02S F008 64.9(11) . . . . ?
N011 C02N C02S F009 -174.2(8) . . . . ?
N012 N00Z C01Y N00G 10.3(11) . . . . ?
N012 N00Z C01Y N00I -169.4(7) . . . . ?
N012 N00Z C023 N014 -3.1(9) . . . . ?
N012 N00Z C023 N01E 176.7(9) . . . . ?
N014 N00U C02Q N00X 0.6(9) . . . . ?
N014 N00U C02Q C02R -179.9(8) . . . . ?
N016 N00J C024 N00T 176.0(7) . . . . ?
N016 N00J C024 N011 -1.7(9) . . . . ?
N016 N00J C02O N00H -176.3(9) . . . . ?
N016 N00J C02O N01T 3.1(17) . . . . ?
N016 C02N C02S F007 123.3(10) . . . . ?
N016 C02N C02S F008 -116.1(10) . . . . ?
N016 C02N C02S F009 4.8(14) . . . . ?
N019 N00L C02M N00S 0.9(9) . . . . ?
N019 N00L C02M N00Y -176.3(11) . . . . ?
N01A N00R C02C N00Q 0.3(9) . . . . ?
N01A N00R C02C N01M 179.5(7) . . . . ?
N01A N00R C02K N00O -177.2(9) . . . . ?
N01A N00R C02K N01G 2.9(17) . . . . ?
N01A C02L C02U F00E -14.3(13) . . . . ?
N01A C02L C02U F00F -132.0(9) . . . . ?
N01A C02L C02U F01C 106.9(11) . . . . ?
N01L N011 C024 N00J -176.9(8) . . . . ?
N01L N011 C024 N00T 6.6(19) . . . . ?
N01L N011 C02N N016 176.8(8) . . . . ?
N01L N011 C02N C02S -4.1(13) . . . . ?
N01M N00O C02A N017 -2.4(12) . . . . ?
N01M N00O C02A N018 177.5(7) . . . . ?
N01M N00O C02K N00R -0.8(9) . . . . ?
N01M N00O C02K N01G 179.1(9) . . . . ?
N01U N00Q C02C N00R 170.2(8) . . . . ?
N01U N00Q C02C N01M -8.6(18) . . . . ?
N01U N00Q C02L N01A -171.8(8) . . . . ?
N01U N00Q C02L C02U 9.4(14) . . . . ?
C01Y N00G C028 N00K -179.1(7) . . . . ?
C01Y N00G C028 N013 -4.5(12) . . . . ?
C01Y N00I C027 N013 -1.6(12) . . . . ?
C01Y N00I C027 N01R 178.8(7) . . . . ?
C01Y N00Z N012 C02D -175.0(7) . . . . ?
C01Y N00Z C023 N014 173.7(7) . . . . ?
C01Y N00Z C023 N01E -6.5(15) . . . . ?
N01Z N00Y C02H N010 176.4(8) . . . . ?
N01Z N00Y C02H C02T -4.2(13) . . . . ?
N01Z N00Y C02M N00L 0.7(18) . . . . ?
N01Z N00Y C02M N00S -176.7(8) . . . . ?
C021 N015 C025 N00H 177.7(7) . . . . ?
C021 N015 C025 N00P -1.5(13) . . . . ?
C021 N01B C02B N00P -2.5(12) . . . . ?
C021 N01B C02B N01O 177.6(8) . . . . ?
C022 N00M C02I N00W -1.0(12) . . . . ?
C022 N00M C02I N30 -179.5(7) . . . . ?
C022 N00V C02E N00W -3.7(12) . . . . ?
C022 N00V C02E N01P 176.6(8) . . . . ?
C022 N019 C02F N00S -172.9(8) . . . . ?
C022 N019 C02F N01J 8.1(15) . . . . ?
C023 N00Z N012 C02D 2.0(9) . . . . ?
C023 N00Z C01Y N00G -166.3(8) . . . . ?
C023 N00Z C01Y N00I 14.0(12) . . . . ?
C023 N014 C02D N00X 178.5(6) . . . . ?
C023 N014 C02D N012 -2.0(11) . . . . ?
C024 N00J N016 C02N 0.3(9) . . . . ?
C024 N00J C02O N00H 0.4(9) . . . . ?
C024 N00J C02O N01T 179.7(9) . . . . ?
C024 N011 C02N N016 -2.3(11) . . . . ?
C024 N011 C02N C02S 176.7(8) . . . . ?
C025 N00H N00T C024 179.3(7) . . . . ?
C025 N00H C02O N00J 179.7(7) . . . . ?
C025 N00H C02O N01T 0.4(15) . . . . ?
C025 N00P C02B N01B 2.7(12) . . . . ?
C025 N00P C02B N01O -177.4(7) . . . . ?
C025 N015 C021 N01B 1.8(12) . . . . ?
C025 N015 C021 N01I -179.1(7) . . . . ?
C027 N00I C01Y N00G 0.5(13) . . . . ?
C027 N00I C01Y N00Z -179.9(7) . . . . ?
C027 N013 C028 N00G 3.7(12) . . . . ?
C027 N013 C028 N00K 178.3(7) . . . . ?
C028 N00G C01Y N00I 2.3(12) . . . . ?
C028 N00G C01Y N00Z -177.3(7) . . . . ?
C028 N013 C027 N00I -0.3(12) . . . . ?
C028 N013 C027 N01R 179.2(8) . . . . ?
N029 N00X C02D N012 4.5(18) . . . . ?
N029 N00X C02D N014 -176.2(8) . . . . ?
N029 N00X C02Q N00U 175.6(8) . . . . ?
N029 N00X C02Q C02R -3.9(14) . . . . ?
C02A N00O N01M C02C 170.7(8) . . . . ?
C02A N00O C02K N00R -169.1(8) . . . . ?
C02A N00O C02K N01G 10.8(15) . . . . ?
C02A N017 C02G N01D 0.6(12) . . . . ?
C02A N017 C02G N01K -179.6(8) . . . . ?
C02A N018 C02J N01D 2.2(12) . . . . ?
C02A N018 C02J N01Q -177.4(7) . . . . ?
C02B N00P C025 N00H -179.7(7) . . . . ?
C02B N00P C025 N015 -0.5(13) . . . . ?
C02B N01B C021 N015 0.0(12) . . . . ?
C02B N01B C021 N01I -179.1(7) . . . . ?
C02C N00Q C02L N01A -2.7(10) . . . . ?
C02C N00Q C02L C02U 178.5(8) . . . . ?
C02C N00R N01A C02L -1.8(9) . . . . ?
C02C N00R C02K N00O -0.5(9) . . . . ?
C02C N00R C02K N01G 179.5(9) . . . . ?
C02D N00X C02Q N00U -0.2(10) . . . . ?
C02D N00X C02Q C02R -179.8(8) . . . . ?
C02D N014 C023 N00Z 3.0(9) . . . . ?
C02D N014 C023 N01E -176.9(8) . . . . ?
C02E N00V C022 N00M 1.4(13) . . . . ?
C02E N00V C022 N019 -179.8(7) . . . . ?
C02E N00W C02I N00M -0.9(12) . . . . ?
C02E N00W C02I N30 177.6(8) . . . . ?
C02F N00S N010 C02H -172.3(10) . . . . ?
C02F N00S C02M N00L -2.1(10) . . . . ?
C02F N00S C02M N00Y 176.1(7) . . . . ?
C02F N019 C022 N00M -9.8(12) . . . . ?
C02F N019 C022 N00V 171.2(8) . . . . ?
C02G N017 C02A N00O -177.8(7) . . . . ?
C02G N017 C02A N018 2.3(13) . . . . ?
C02G N01D C02J N018 0.2(13) . . . . ?
C02G N01D C02J N01Q 179.8(8) . . . . ?
C02H N00Y C02M N00L 174.6(12) . . . . ?
C02H N00Y C02M N00S -2.8(9) . . . . ?
C02I N00M C022 N00V 0.7(13) . . . . ?
C02I N00M C022 N019 -178.1(7) . . . . ?
C02I N00W C02E N00V 3.5(12) . . . . ?
C02I N00W C02E N01P -176.8(8) . . . . ?
C02J N018 C02A N00O 176.4(7) . . . . ?
C02J N018 C02A N017 -3.7(13) . . . . ?
C02J N01D C02G N017 -1.7(13) . . . . ?
C02J N01D C02G N01K 178.5(8) . . . . ?
C02K N00O N01M C02C 1.9(9) . . . . ?
C02K N00O C02A N017 165.1(8) . . . . ?
C02K N00O C02A N018 -15.0(12) . . . . ?
C02K N00R N01A C02L 174.7(10) . . . . ?
C02K N00R C02C N00Q -177.3(7) . . . . ?
C02K N00R C02C N01M 1.9(10) . . . . ?
C02L N00Q C02C N00R 1.3(9) . . . . ?
C02L N00Q C02C N01M -177.6(11) . . . . ?
C02M N00L N019 C022 172.4(7) . . . . ?
C02M N00L N019 C02F 0.5(9) . . . . ?
C02M N00S N010 C02H -1.9(9) . . . . ?
C02M N00S C02F N019 2.1(9) . . . . ?
C02M N00S C02F N01J -178.9(9) . . . . ?
C02M N00Y C02H N010 1.8(10) . . . . ?
C02M N00Y C02H C02T -178.8(8) . . . . ?
C02N N011 C024 N00J 2.2(9) . . . . ?
C02N N011 C024 N00T -174.3(11) . . . . ?
C02O N00H N00T C024 -1.7(9) . . . . ?
C02O N00H C025 N00P -176.0(7) . . . . ?
C02O N00H C025 N015 4.7(12) . . . . ?
C02O N00J N016 C02N 176.8(10) . . . . ?
C02O N00J C024 N00T -1.6(10) . . . . ?
C02O N00J C024 N011 -179.3(7) . . . . ?
C02Q N00U N014 C023 -177.7(10) . . . . ?
C02Q N00U N014 C02D -0.8(9) . . . . ?
C02Q N00X C02D N012 -179.6(12) . . . . ?
C02Q N00X C02D N014 -0.3(9) . . . . ?
O030 Cl00 O02V O02Z -151(5) . . . . ?
O3 Cl00 O02V O02Z 86(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.913(2)
2 0.087(2)

####################################################################### 
# 
# 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_2025820_0m
_database_code_depnum_ccdc_archive 'CCDC 2530986'
loop_
_audit_author_name
_audit_author_address
'Jiyuan Yu'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_audit_creation_date             2025-07-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H8 F3 N12, 5(H2 O), N O3'
_chemical_formula_sum            'C7 H18 F3 N13 O8'
_chemical_formula_weight         469.34
_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'

_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                   8.1025(10)
_cell_length_b                   8.1837(11)
_cell_length_c                   14.7785(16)
_cell_angle_alpha                93.339(5)
_cell_angle_beta                 97.166(5)
_cell_angle_gamma                99.686(6)
_cell_volume                     955.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    644
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1492 before and 0.0938 after correction.
The Ratio of minimum to maximum transmission is 0.5642.
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    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10195
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.070
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2706
_reflns_number_total             3734
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3734
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.080
_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)+(0.0446P)²+1.8268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N19-H19B = N19-H19A
 0.87 with sigma of 0.02
3.a Free rotating group:
 O27(H27A,H27B), O29(H29A,H29B), O28(H28A), O1(H1A,H1B), O30(H30A,H30B)
3.b Rotating group:
 N19(H19A)
3.c X=CH2 refined with riding coordinates:
 N17(H17A,H17B), N18(H18A,H18B), N16(H16A,H16B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F21 F 0.1375(3) 0.2201(3) 0.17095(14) 0.0272(5) Uani 1 1 d . . . . .
F22 F 0.3157(3) 0.1866(3) 0.07849(14) 0.0392(6) Uani 1 1 d . . . . .
F20 F 0.2942(3) 0.4321(3) 0.12995(15) 0.0361(6) Uani 1 1 d . . . . .
O27 O 0.1951(3) -0.0013(3) 0.86740(16) 0.0190(6) Uani 1 1 d G . . . .
H27A H 0.289917 0.068735 0.872777 0.029 Uiso 1 1 d G U . . .
H27B H 0.125469 0.054441 0.890260 0.029 Uiso 1 1 d G U . . .
O29 O 0.7402(3) 0.5453(3) 0.10337(17) 0.0225(6) Uani 1 1 d G . . . .
H29A H 0.656850 0.600034 0.102296 0.034 Uiso 1 1 d G U . . .
H29B H 0.824908 0.617390 0.091385 0.034 Uiso 1 1 d G U . . .
O28 O 0.7427(4) 0.2434(3) 0.01618(18) 0.0224(6) Uani 1 1 d G . . . .
H28A H 0.736046 0.340055 0.041834 0.034 Uiso 1 1 d G U . . .
O1 O 0.5184(3) 0.7701(3) 0.12132(17) 0.0225(6) Uani 1 1 d G . . . .
H1A H 0.433810 0.778711 0.080490 0.034 Uiso 1 1 d G U . . .
H1B H 0.479626 0.779154 0.173349 0.034 Uiso 1 1 d G U . . .
O30 O 0.0235(3) 0.7827(3) 0.09944(17) 0.0239(6) Uani 1 1 d G . . . .
H30A H 0.096218 0.772880 0.061715 0.036 Uiso 1 1 d G U . . .
H30B H 0.083996 0.800885 0.153140 0.036 Uiso 1 1 d G U . . .
O24 O 0.8293(3) 0.0746(3) 0.72255(18) 0.0312(7) Uani 1 1 d . . . . .
O26 O 0.6203(4) 0.0068(3) 0.61413(18) 0.0303(7) Uani 1 1 d . . . . .
O25 O 0.6221(4) 0.2136(3) 0.71158(17) 0.0272(6) Uani 1 1 d . . . . .
N5 N 0.6472(4) 0.2285(3) 0.30664(18) 0.0157(6) Uani 1 1 d . . . . .
N9 N 0.6612(4) 0.3548(3) 0.44671(19) 0.0165(6) Uani 1 1 d . . . . .
N19 N 0.3035(4) 0.4311(4) 0.3417(2) 0.0193(7) Uani 1 1 d D . . . .
H19A H 0.262571 0.384827 0.388547 0.023 Uiso 1 1 d DR U . . .
N11 N 0.9159(4) 0.3746(3) 0.58354(18) 0.0159(6) Uani 1 1 d . . . . .
N23 N 0.6936(4) 0.0983(3) 0.68332(19) 0.0169(7) Uani 1 1 d . . . . .
N3 N 0.4328(4) 0.3505(3) 0.31557(18) 0.0155(6) Uani 1 1 d . . . . .
N8 N 0.8014(4) 0.2738(3) 0.43615(18) 0.0154(6) Uani 1 1 d . . . . .
N17 N 1.0435(4) 0.4767(3) 0.72720(19) 0.0192(7) Uani 1 1 d . . . . .
H17A H 1.127861 0.488908 0.772143 0.023 Uiso 1 1 calc R U . . .
H17B H 0.955932 0.525260 0.732918 0.023 Uiso 1 1 calc R U . . .
N6 N 0.5542(4) 0.1939(3) 0.22007(18) 0.0173(7) Uani 1 1 d . . . . .
N15 N 1.0619(4) 0.2134(3) 0.49152(19) 0.0173(6) Uani 1 1 d . . . . .
N13 N 1.1850(4) 0.3130(4) 0.64501(19) 0.0183(7) Uani 1 1 d . . . . .
N18 N 0.8960(4) 0.1112(3) 0.31684(19) 0.0186(7) Uani 1 1 d . . . . .
H18A H 0.873675 0.068491 0.259683 0.022 Uiso 1 1 calc R U . . .
H18B H 0.988336 0.096540 0.351188 0.022 Uiso 1 1 calc R U . . .
N16 N 1.3185(4) 0.1591(4) 0.5535(2) 0.0234(7) Uani 1 1 d . . . . .
H16A H 1.401642 0.166234 0.598733 0.028 Uiso 1 1 calc R U . . .
H16B H 1.322876 0.104290 0.501079 0.028 Uiso 1 1 calc R U . . .
C1 C 0.2920(5) 0.2761(4) 0.1518(2) 0.0188(8) Uani 1 1 d . . . . .
C4 C 0.5769(4) 0.3220(4) 0.3654(2) 0.0153(7) Uani 1 1 d . . . . .
C10 C 0.9350(4) 0.2879(4) 0.5091(2) 0.0153(7) Uani 1 1 d . . . . .
C14 C 1.1865(5) 0.2311(4) 0.5643(2) 0.0165(7) Uani 1 1 d . . . . .
C12 C 1.0484(5) 0.3849(4) 0.6506(2) 0.0166(8) Uani 1 1 d . . . . .
C2 C 0.4270(5) 0.2695(4) 0.2296(2) 0.0180(8) Uani 1 1 d . . . . .
C7 C 0.7925(4) 0.1958(4) 0.3505(2) 0.0152(7) Uani 1 1 d . . . . .
H28B H 0.760(6) 0.176(6) 0.049(3) 0.036(14) Uiso 1 1 d . . . . .
H19B H 0.345(6) 0.537(3) 0.353(3) 0.050(15) Uiso 1 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
F21 C1 1.330(4) . ?
F22 C1 1.324(4) . ?
F20 C1 1.333(4) . ?
O27 H27A 0.8700 . ?
O27 H27B 0.8700 . ?
O29 H29A 0.8700 . ?
O29 H29B 0.8700 . ?
O28 H28A 0.8700 . ?
O28 H28B 0.77(5) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8700 . ?
O30 H30A 0.8700 . ?
O30 H30B 0.8700 . ?
O24 N23 1.228(4) . ?
O26 N23 1.252(4) . ?
O25 N23 1.264(4) . ?
N5 N6 1.389(4) . ?
N5 C4 1.363(4) . ?
N5 C7 1.347(4) . ?
N9 N8 1.428(4) . ?
N9 C4 1.296(4) . ?
N19 H19A 0.8827 . ?
N19 N3 1.409(4) . ?
N19 H19B 0.874(19) . ?
N11 C10 1.314(4) . ?
N11 C12 1.355(5) . ?
N3 C4 1.362(4) . ?
N3 C2 1.390(4) . ?
N8 C10 1.414(4) . ?
N8 C7 1.372(4) . ?
N17 H17A 0.8800 . ?
N17 H17B 0.8800 . ?
N17 C12 1.330(4) . ?
N6 C2 1.306(4) . ?
N15 C10 1.325(4) . ?
N15 C14 1.363(4) . ?
N13 C14 1.336(4) . ?
N13 C12 1.347(5) . ?
N18 H18A 0.8800 . ?
N18 H18B 0.8800 . ?
N18 C7 1.300(4) . ?
N16 H16A 0.8800 . ?
N16 H16B 0.8800 . ?
N16 C14 1.326(4) . ?
C1 C2 1.495(5) . ?

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
H27A O27 H27B 104.5 . . ?
H29A O29 H29B 104.5 . . ?
H28A O28 H28B 116.5 . . ?
H1A O1 H1B 104.5 . . ?
H30A O30 H30B 104.5 . . ?
C4 N5 N6 113.9(3) . . ?
C7 N5 N6 137.5(3) . . ?
C7 N5 C4 108.6(3) . . ?
C4 N9 N8 100.2(3) . . ?
H19A N19 H19B 113.1 . . ?
N3 N19 H19A 109.9 . . ?
N3 N19 H19B 108(3) . . ?
C10 N11 C12 112.6(3) . . ?
O24 N23 O26 120.6(3) . . ?
O24 N23 O25 121.6(3) . . ?
O26 N23 O25 117.8(3) . . ?
C4 N3 N19 130.5(3) . . ?
C4 N3 C2 105.5(3) . . ?
C2 N3 N19 123.8(3) . . ?
C10 N8 N9 119.5(3) . . ?
C7 N8 N9 113.3(3) . . ?
C7 N8 C10 127.1(3) . . ?
H17A N17 H17B 120.0 . . ?
C12 N17 H17A 120.0 . . ?
C12 N17 H17B 120.0 . . ?
C2 N6 N5 101.1(3) . . ?
C10 N15 C14 112.2(3) . . ?
C14 N13 C12 114.7(3) . . ?
H18A N18 H18B 120.0 . . ?
C7 N18 H18A 120.0 . . ?
C7 N18 H18B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C14 N16 H16A 120.0 . . ?
C14 N16 H16B 120.0 . . ?
F21 C1 F20 106.7(3) . . ?
F21 C1 C2 112.9(3) . . ?
F22 C1 F21 108.0(3) . . ?
F22 C1 F20 108.0(3) . . ?
F22 C1 C2 110.5(3) . . ?
F20 C1 C2 110.6(3) . . ?
N9 C4 N5 114.8(3) . . ?
N9 C4 N3 140.4(3) . . ?
N3 C4 N5 104.7(3) . . ?
N11 C10 N8 115.3(3) . . ?
N11 C10 N15 129.8(3) . . ?
N15 C10 N8 114.9(3) . . ?
N13 C14 N15 125.3(3) . . ?
N16 C14 N15 116.7(3) . . ?
N16 C14 N13 118.0(3) . . ?
N17 C12 N11 116.8(3) . . ?
N17 C12 N13 117.9(3) . . ?
N13 C12 N11 125.3(3) . . ?
N3 C2 C1 123.1(3) . . ?
N6 C2 N3 114.8(3) . . ?
N6 C2 C1 122.0(3) . . ?
N5 C7 N8 103.0(3) . . ?
N18 C7 N5 126.8(3) . . ?
N18 C7 N8 130.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F21 C1 C2 N3 -58.1(4) . . . . ?
F21 C1 C2 N6 125.7(4) . . . . ?
F22 C1 C2 N3 -179.2(3) . . . . ?
F22 C1 C2 N6 4.6(5) . . . . ?
F20 C1 C2 N3 61.3(4) . . . . ?
F20 C1 C2 N6 -114.9(4) . . . . ?
N5 N6 C2 N3 0.4(4) . . . . ?
N5 N6 C2 C1 176.9(3) . . . . ?
N9 N8 C10 N11 1.4(4) . . . . ?
N9 N8 C10 N15 -177.7(3) . . . . ?
N9 N8 C7 N5 0.4(3) . . . . ?
N9 N8 C7 N18 180.0(3) . . . . ?
N19 N3 C4 N5 175.6(3) . . . . ?
N19 N3 C4 N9 -4.1(7) . . . . ?
N19 N3 C2 N6 -176.2(3) . . . . ?
N19 N3 C2 C1 7.4(5) . . . . ?
N8 N9 C4 N5 0.9(4) . . . . ?
N8 N9 C4 N3 -179.3(4) . . . . ?
N6 N5 C4 N9 179.6(3) . . . . ?
N6 N5 C4 N3 -0.2(4) . . . . ?
N6 N5 C7 N8 179.6(3) . . . . ?
N6 N5 C7 N18 0.0(6) . . . . ?
C4 N5 N6 C2 -0.1(4) . . . . ?
C4 N5 C7 N8 0.2(3) . . . . ?
C4 N5 C7 N18 -179.4(3) . . . . ?
C4 N9 N8 C10 175.8(3) . . . . ?
C4 N9 N8 C7 -0.8(4) . . . . ?
C4 N3 C2 N6 -0.6(4) . . . . ?
C4 N3 C2 C1 -177.0(3) . . . . ?
C10 N11 C12 N17 177.1(3) . . . . ?
C10 N11 C12 N13 -1.3(5) . . . . ?
C10 N8 C7 N5 -175.9(3) . . . . ?
C10 N8 C7 N18 3.7(6) . . . . ?
C10 N15 C14 N13 0.0(5) . . . . ?
C10 N15 C14 N16 179.4(3) . . . . ?
C14 N15 C10 N11 1.2(5) . . . . ?
C14 N15 C10 N8 -179.9(3) . . . . ?
C14 N13 C12 N11 2.3(5) . . . . ?
C14 N13 C12 N17 -176.1(3) . . . . ?
C12 N11 C10 N8 -179.5(3) . . . . ?
C12 N11 C10 N15 -0.6(5) . . . . ?
C12 N13 C14 N15 -1.6(5) . . . . ?
C12 N13 C14 N16 179.1(3) . . . . ?
C2 N3 C4 N5 0.4(3) . . . . ?
C2 N3 C4 N9 -179.3(4) . . . . ?
C7 N5 N6 C2 -179.5(4) . . . . ?
C7 N5 C4 N9 -0.8(4) . . . . ?
C7 N5 C4 N3 179.4(3) . . . . ?
C7 N8 C10 N11 177.4(3) . . . . ?
C7 N8 C10 N15 -1.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
