#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:21:30 +0300 (Sun, 05 May 2024) $
#$Revision: 291600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248302
loop_
_publ_author_name
'Zou, Yao'
'Meng, Xin'
'Zhang, Baoxi'
'Yu, Hongmei'
'He, Guorong'
'Gong, Ningbo'
'Lu, Yang'
'Du, Guanhua'
_publ_section_title
;
 Gefitinib salts/cocrystals with phenolic acids as a promising solid-state
 approach to improve solubility
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2112
_journal_page_last               2122
_journal_paper_doi               10.1039/D4CE00039K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety
'C22 H25 Cl F N4 O3, C22 H26 Cl F N4 O3, 3(C7 H5 O3), C7 H6 O3'
_chemical_formula_sum            'C72 H72 Cl2 F2 N8 O18'
_chemical_formula_weight         1446.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-27 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.45160(10)
_cell_length_b                   18.00040(10)
_cell_length_c                   26.7026(2)
_cell_measurement_reflns_used    63909
_cell_measurement_temperature    301.92(14)
_cell_measurement_theta_max      75.9190
_cell_measurement_theta_min      2.9240
_cell_volume                     6946.27(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.92(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  29.00   0.50    0.16    --  -46.87  19.00  60.00  104
  2  ω    -40.00  26.00   0.50    0.16    --  -46.87  38.00 -60.00  132
  3  ω    -23.00  29.00   0.50    0.16    --  -46.87  19.00 -90.00  104
  4  ω    -23.00  29.00   0.50    0.16    --  -46.87  19.00-180.00  104
  5  ω     74.00 100.00   0.50    0.62    --  104.56 -95.00-120.00   52
  6  ω     35.00 115.00   0.50    0.16    --   46.87-157.00-146.00  160
  7  ω     35.00 134.00   0.50    0.62    --  104.56-157.00-146.00  198
  8  ω     37.00 103.00   0.50    0.62    --  104.56-125.00-150.00  132
  9  ω     52.00 110.00   0.50    0.62    --  104.56-125.00-120.00  116
 10  ω     16.00  90.00   0.50    0.16    --   46.87-120.00   8.00  148
 11  ω     35.00 111.00   0.50    0.62    --  104.56-125.00 -90.00  152
 12  ω     37.00 111.00   0.50    0.62    --  104.56-125.00 -30.00  148
 13  ω     35.00 110.00   0.50    0.62    --  104.56-120.00   8.00  150
 14  ω     48.00 102.00   0.50    0.62    --  104.56 -95.00  30.00  108
 15  ω     34.00  63.00   0.50    0.62    --  104.56 -77.00   0.00   58
 16  ω     33.00  70.00   0.50    0.62    --  104.56 -61.00  30.00   74
 17  ω     39.00  73.00   0.50    0.62    --  104.56 -61.00  60.00   68
 18  ω     73.00  98.00   0.50    0.62    --  104.56 -77.00   0.00   50
 19  ω     32.00  57.00   0.50    0.62    --  104.56 -61.00 -30.00   50
 20  ω     33.00  71.00   0.50    0.62    --  104.56 -61.00-180.00   76
 21  ω     95.00 176.00   0.50    0.62    --  104.56  30.00 -90.00  162
 22  ω     92.00 169.00   0.50    0.62    --  104.56  45.00-180.00  154
 23  ω     35.00 120.00   0.50    0.16    --   46.87  38.00-150.00  170
 24  ω     24.00 118.00   0.50    0.16    --   46.87  77.00  90.00  188
 25  ω     89.00 175.00   0.50    0.62    --  104.56  61.00 120.00  172
 26  ω     83.00 174.00   0.50    0.62    --  104.56 120.00  92.00  182
 27  ω     82.00 108.00   0.50    0.62    --  104.56 125.00  30.00   52
 28  ω    117.00 151.00   0.50    0.62    --  104.56 125.00  30.00   68
 29  ω     58.00 160.00   0.50    0.62    --  104.56 157.00-112.00  204
 30  ω     58.00 120.00   0.50    0.16    --   46.87 157.00-112.00  124
 31  ω   -114.00 -29.00   0.50    0.16    --  -46.87 157.00-112.00  170
 32  ω   -133.00 -30.00   0.50    0.62    -- -103.00 157.00-112.00  206
 33  ω    -90.00  -9.00   0.50    0.16    --  -46.87 120.00  92.00  162
 34  ω   -109.00 -33.00   0.50    0.62    -- -103.00 120.00  92.00  152
 35  ω   -102.00 -45.00   0.50    0.62    -- -103.00  77.00  90.00  114
 36  ω    -67.00 -41.00   0.50    0.62    -- -103.00  61.00 -60.00   52
 37  ω    -74.00 -34.00   0.50    0.62    -- -103.00  77.00-120.00   80
 38  ω   -155.00 -91.00   0.50    0.62    -- -103.00 -15.00  60.00  128
 39  ω   -111.00 -86.00   0.50    0.62    -- -103.00 -61.00  90.00   50
 40  ω   -174.00 -90.00   0.50    0.62    -- -103.00 -45.00  30.00  168
 41  ω   -171.00-133.00   0.50    0.62    -- -103.00 -61.00  90.00   76
 42  ω   -173.00 -77.00   0.50    0.62    -- -103.00-120.00   8.00  192
 43  ω   -119.00 -51.00   0.50    0.16    --  -46.87-157.00-146.00  136
 44  ω   -160.00 -51.00   0.50    0.62    -- -103.00-157.00-146.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151971000
_diffrn_orient_matrix_UB_12      -0.0653107000
_diffrn_orient_matrix_UB_13      -0.0363854000
_diffrn_orient_matrix_UB_21      0.0053587000
_diffrn_orient_matrix_UB_22      0.0549299000
_diffrn_orient_matrix_UB_23      -0.0441502000
_diffrn_orient_matrix_UB_31      0.1053480000
_diffrn_orient_matrix_UB_32      0.0066497000
_diffrn_orient_matrix_UB_33      0.0074925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            130656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.462
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 5067 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_coef       0.00064(10)
_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   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         14320
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0518
_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)+(0.0905P)²+1.1201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                12776
_reflns_number_total             14320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00039k2.cif
_cod_data_source_block           samp7416
_cod_depositor_comments
'Adding full bibliography for 7248298--7248302.cif.'
_cod_database_code               7248302
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.805
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl1C-C2A \\sim Cl1A-C4C
 with sigma of 0.02
 C6A-C5A \\sim C6A-C1C
 with sigma of 0.02
 C6A-C1A \\sim C6A-C5C
 with sigma of 0.02
 F1C-C3A \\sim F1A-C3C
 with sigma of 0.02
 C5A-C4A \\sim C1C-C2C
 with sigma of 0.02
 C1A-C2A \\sim C5C-C4C
 with sigma of 0.02
 C4A-C3A \\sim C2C-C3C
 with sigma of 0.02
 C2A-C3A \\sim C4C-C3C
 with sigma of 0.02
 Cl1C-C1A \\sim Cl1A-C5C
 with sigma of 0.04
 Cl1C-C3A \\sim Cl1A-C3C
 with sigma of 0.04
 C6A-C4A \\sim C6A-C2C
 with sigma of 0.04
 C6A-C2A \\sim C6A-C4C
 with sigma of 0.04
 F1C-C4A \\sim F1A-C2C
 with sigma of 0.04
 F1C-C2A \\sim F1A-C4C
 with sigma of 0.04
 C5A-C3A \\sim C1C-C3C
 with sigma of 0.04
 C1A-C3A \\sim C5C-C3C
 with sigma of 0.04
 C4A-C2A \\sim C2C-C4C
 with sigma of 0.04
 O4B-C29B \\sim O4F-C29F
 with sigma of 0.02
 C23B-C28B \\sim C23F-C28F
 with sigma of 0.02
 C23B-C29B \\sim C23F-C29F
 with sigma of 0.02
 C23B-C24B \\sim C23F-C24F
 with sigma of 0.02
 C28B-C27B \\sim C28F-C27F
 with sigma of 0.02
 C29B-O5B \\sim C29F-O5F
 with sigma of 0.02
 C25B-C24B \\sim C25F-C24F
 with sigma of 0.02
 C25B-C26B \\sim C25F-C26F
 with sigma of 0.02
 O6B-C24B \\sim O6F-C24F
 with sigma of 0.02
 C27B-C26B \\sim C27F-C26F
 with sigma of 0.02
 O4B-C23B \\sim O4F-C23F
 with sigma of 0.04
 O4B-O5B \\sim O4F-O5F
 with sigma of 0.04
 C23B-C25B \\sim C23F-C25F
 with sigma of 0.04
 C23B-O6B \\sim C23F-O6F
 with sigma of 0.04
 C23B-O5B \\sim C23F-O5F
 with sigma of 0.04
 C23B-C27B \\sim C23F-C27F
 with sigma of 0.04
 C28B-C29B \\sim C28F-C29F
 with sigma of 0.04
 C28B-C24B \\sim C28F-C24F
 with sigma of 0.04
 C28B-C26B \\sim C28F-C26F
 with sigma of 0.04
 C29B-C24B \\sim C29F-C24F
 with sigma of 0.04
 C25B-O6B \\sim C25F-O6F
 with sigma of 0.04
 C25B-C27B \\sim C25F-C27F
 with sigma of 0.04
 C24B-C26B \\sim C24F-C26F
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 O4F, O5F, O6F, C23F, C24F, C25F, C26F, C27F, C28F, C29F
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 O4B, O5B, O6B, C23B, C24B, C25B, C26B, C27B, C28B, C29B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N2A, N3A, C7A, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6A, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6A, C1C, C2C, C3C, C4C, C5C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(Cl1A)=Sof(F1A)=Sof(C1C)=Sof(H1C)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(C4C)=
 Sof(C5C)=Sof(H5C)=1-FVAR(1)
 Sof(Cl1C)=Sof(F1C)=Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4AA)=
 Sof(C5A)=Sof(H5A)=FVAR(1)
 Sof(O4F)=Sof(O5F)=Sof(O6F)=Sof(H6F)=Sof(C23F)=Sof(C24F)=Sof(C25F)=Sof(H25F)=
 Sof(C26F)=Sof(H26F)=Sof(C27F)=Sof(H27F)=Sof(C28F)=Sof(H28F)=Sof(C29F)=1-FVAR(2)
 Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(H6B)=Sof(C23B)=Sof(C24B)=Sof(C25B)=Sof(H25B)=
 Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=FVAR(2)
 Sof(H4BA)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)=
 Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(C20C)=Sof(H20C)=
 Sof(H20D)=Sof(C21C)=Sof(H21C)=Sof(H21D)=1-FVAR(3)
 Sof(H4B)=Sof(H16A)=Sof(H16B)=Sof(C17C)=Sof(H17A)=Sof(H17B)=Sof(C18C)=
 Sof(H18A)=Sof(H18B)=Sof(C19C)=Sof(H19A)=Sof(H19B)=Sof(C20B)=Sof(H20A)=
 Sof(H20B)=Sof(C21B)=Sof(H21A)=Sof(H21B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 N4B(H4B), N4B(H4BA), N4A(H4A)
5.b Secondary CH2 refined with riding coordinates:
 C15B(H15A,H15B), C16B(H16A,H16B), C16B(H16C,H16D), C17C(H17A,H17B), C18C(H18A,
 H18B), C19C(H19A,H19B), C20B(H20A,H20B), C21B(H21A,H21B), C17B(H17C,H17D),
 C18B(H18C,H18D), C19B(H19C,H19D), C20C(H20C,H20D), C21C(H21C,H21D), C15A(H15C,
 H15D), C16A(H16E,H16F), C17A(H17E,H17F), C18A(H18E,H18F), C19A(H19E,H19F),
 C20A(H20E,H20F), C21A(H21E,H21F)
5.c Aromatic/amide H refined with riding coordinates:
 N1B(H1B), N3B(H3B), C1B(H1BA), C2B(H2B), C5B(H5B), C8B(H8B), C11B(H11B),
 C14B(H14B), N1A(H1A), C8A(H8A), C11A(H11A), C14A(H14A), C1A(H1AA), C4A(H4AA),
 C5A(H5A), C1C(H1C), C2C(H2C), C5C(H5C), C25A(H25A), C26A(H26A), C27A(H27A),
 C28A(H28A), C25C(H25C), C26C(H26C), C27C(H27C), C28C(H28C), C25D(H25D),
 C26D(H26D), C27D(H27D), C28D(H28D), C25B(H25B), C26B(H26B), C27B(H27B),
 C28B(H28B), C25F(H25F), C26F(H26F), C27F(H27F), C28F(H28F)
5.d Idealised Me refined as rotating group:
 C22B(H22A,H22B,H22C), C22A(H22D,H22E,H22F)
5.e Idealised tetrahedral OH refined as rotating group:
 O6A(H6A), O6C(H6C), O5D(H5D), O6D(H6D), O6B(H6B), O6F(H6F)
;
_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 3.210
_oxdiff_exptl_absorpt_empirical_full_min 0.427
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'
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
Cl1B Cl 0.45320(12) 0.09702(10) 0.69962(4) 0.1119(5) Uani 1 1 d . . . . .
F1B F 0.3915(3) -0.04373(18) 0.65668(13) 0.1214(12) Uani 1 1 d . . . . .
O1B O 0.4432(2) 0.44294(13) 0.35498(9) 0.0675(6) Uani 1 1 d . . . . .
O2B O 0.40213(17) 0.45729(11) 0.44774(8) 0.0568(5) Uani 1 1 d . . . . .
O3B O 0.2848(3) 0.80000(18) 0.56564(17) 0.1010(10) Uani 1 1 d . . . . .
N1B N 0.41687(19) 0.18586(15) 0.52072(10) 0.0560(6) Uani 1 1 d . . . . .
H1B H 0.402604 0.228121 0.533610 0.067 Uiso 1 1 calc R U . . .
N2B N 0.4637(2) 0.12087(15) 0.45110(11) 0.0649(7) Uani 1 1 d . . . . .
N3B N 0.4842(2) 0.17942(15) 0.37413(10) 0.0609(7) Uani 1 1 d . . . . .
H3B H 0.497943 0.174724 0.342946 0.073 Uiso 1 1 calc R U . . .
N4B N 0.2668(2) 0.64292(17) 0.55919(11) 0.0675(8) Uani 1 1 d . . . . .
H4B H 0.210981 0.642726 0.580021 0.081 Uiso 0.626(13) 1 calc R U P A 1
H4BA H 0.200320 0.632951 0.556595 0.081 Uiso 0.374(13) 1 calc R U P A 2
C1B C 0.3841(3) 0.05323(19) 0.53884(15) 0.0643(8) Uani 1 1 d . . . . .
H1BA H 0.369080 0.043787 0.505574 0.077 Uiso 1 1 calc R U . . .
C2B C 0.3780(3) -0.0028(2) 0.57409(18) 0.0773(11) Uani 1 1 d . . . . .
H2B H 0.359174 -0.050111 0.564513 0.093 Uiso 1 1 calc R U . . .
C3B C 0.3993(3) 0.0110(2) 0.62217(17) 0.0808(12) Uani 1 1 d . . . . .
C4B C 0.4276(3) 0.0801(3) 0.63782(15) 0.0777(11) Uani 1 1 d . . . . .
C5B C 0.4352(3) 0.1371(2) 0.60283(13) 0.0662(8) Uani 1 1 d . . . . .
H5B H 0.455339 0.183961 0.612737 0.079 Uiso 1 1 calc R U . . .
C6B C 0.4128(2) 0.12385(18) 0.55334(12) 0.0571(7) Uani 1 1 d . . . . .
C7B C 0.4403(2) 0.18643(16) 0.47220(11) 0.0511(6) Uani 1 1 d . . . . .
C8B C 0.4840(3) 0.12067(19) 0.40326(14) 0.0681(9) Uani 1 1 d . . . . .
H8B H 0.499532 0.075336 0.388814 0.082 Uiso 1 1 calc R U . . .
C9B C 0.4627(2) 0.24854(16) 0.39301(11) 0.0514(6) Uani 1 1 d . . . . .
C10B C 0.44062(19) 0.25418(16) 0.44394(11) 0.0483(6) Uani 1 1 d . . . . .
C11B C 0.4202(2) 0.32546(16) 0.46348(11) 0.0478(6) Uani 1 1 d . . . . .
H11B H 0.406052 0.330713 0.497265 0.057 Uiso 1 1 calc R U . . .
C12B C 0.4212(2) 0.38661(16) 0.43315(11) 0.0485(6) Uani 1 1 d . . . . .
C13B C 0.4442(2) 0.37943(17) 0.38133(11) 0.0522(6) Uani 1 1 d . . . . .
C14B C 0.4638(2) 0.31076(18) 0.36193(11) 0.0557(7) Uani 1 1 d . . . . .
H14B H 0.477818 0.305663 0.328109 0.067 Uiso 1 1 calc R U . . .
C15B C 0.3719(2) 0.46891(17) 0.49822(11) 0.0512(6) Uani 1 1 d . . . . .
H15A H 0.420856 0.456491 0.521597 0.061 Uiso 1 1 calc R U . . .
H15B H 0.318460 0.438131 0.505534 0.061 Uiso 1 1 calc R U . . .
C16B C 0.3470(2) 0.55019(17) 0.50242(12) 0.0573(7) Uani 1 1 d . . . . .
H16A H 0.317094 0.566664 0.471857 0.069 Uiso 0.626(13) 1 calc R U P A 1
H16B H 0.402635 0.579508 0.507191 0.069 Uiso 0.626(13) 1 calc R U P A 1
H16C H 0.396162 0.579661 0.487682 0.069 Uiso 0.374(13) 1 calc R U P A 2
H16D H 0.290985 0.559411 0.483403 0.069 Uiso 0.374(13) 1 calc R U P A 2
C22B C 0.4663(4) 0.4389(2) 0.30271(14) 0.0814(11) Uani 1 1 d . . . . .
H22A H 0.421939 0.408291 0.285692 0.122 Uiso 1 1 calc R U . . .
H22B H 0.526935 0.417845 0.298966 0.122 Uiso 1 1 calc R U . . .
H22C H 0.465496 0.487939 0.288554 0.122 Uiso 1 1 calc R U . . .
C17C C 0.2813(6) 0.5612(3) 0.5472(2) 0.0565(16) Uani 0.626(13) 1 d . . P A 1
H17A H 0.222048 0.538471 0.539656 0.068 Uiso 0.626(13) 1 calc R U P A 1
H17B H 0.306812 0.536320 0.576326 0.068 Uiso 0.626(13) 1 calc R U P A 1
C18C C 0.3330(6) 0.6754(5) 0.5902(4) 0.0659(19) Uani 0.626(13) 1 d . . P A 1
H18A H 0.391962 0.677034 0.572870 0.079 Uiso 0.626(13) 1 calc R U P A 1
H18B H 0.340571 0.645423 0.620077 0.079 Uiso 0.626(13) 1 calc R U P A 1
C19C C 0.3049(8) 0.7530(4) 0.6048(3) 0.078(2) Uani 0.626(13) 1 d . . P A 1
H19A H 0.250907 0.749866 0.626312 0.094 Uiso 0.626(13) 1 calc R U P A 1
H19B H 0.354518 0.774837 0.624384 0.094 Uiso 0.626(13) 1 calc R U P A 1
C20B C 0.2125(10) 0.7653(12) 0.5327(8) 0.085(4) Uani 0.626(13) 1 d . . P A 1
H20A H 0.202667 0.796702 0.503692 0.102 Uiso 0.626(13) 1 calc R U P A 1
H20B H 0.154597 0.762520 0.551029 0.102 Uiso 0.626(13) 1 calc R U P A 1
C21B C 0.2394(7) 0.6883(3) 0.5155(2) 0.068(2) Uani 0.626(13) 1 d . . P A 1
H21A H 0.187594 0.665151 0.498505 0.082 Uiso 0.626(13) 1 calc R U P A 1
H21B H 0.290575 0.691549 0.492067 0.082 Uiso 0.626(13) 1 calc R U P A 1
C17B C 0.3328(12) 0.5740(7) 0.5535(4) 0.066(3) Uani 0.374(13) 1 d . . P A 2
H17C H 0.392380 0.586174 0.568056 0.079 Uiso 0.374(13) 1 calc R U P A 2
H17D H 0.307195 0.532828 0.572407 0.079 Uiso 0.374(13) 1 calc R U P A 2
C18B C 0.2998(12) 0.6820(8) 0.6078(5) 0.066(3) Uani 0.374(13) 1 d . . P A 2
H18C H 0.286922 0.650593 0.636510 0.079 Uiso 0.374(13) 1 calc R U P A 2
H18D H 0.366033 0.690333 0.606292 0.079 Uiso 0.374(13) 1 calc R U P A 2
C19B C 0.2501(15) 0.7555(7) 0.6136(5) 0.079(4) Uani 0.374(13) 1 d . . P A 2
H19C H 0.267974 0.780349 0.644374 0.095 Uiso 0.374(13) 1 calc R U P A 2
H19D H 0.183489 0.748952 0.613226 0.095 Uiso 0.374(13) 1 calc R U P A 2
C20C C 0.251(2) 0.7743(15) 0.5296(9) 0.092(8) Uani 0.374(13) 1 d . . P A 2
H20C H 0.253196 0.808992 0.501829 0.111 Uiso 0.374(13) 1 calc R U P A 2
H20D H 0.186750 0.760946 0.535797 0.111 Uiso 0.374(13) 1 calc R U P A 2
C21C C 0.3102(13) 0.7040(6) 0.5185(4) 0.078(4) Uani 0.374(13) 1 d . . P A 2
H21C H 0.375373 0.713114 0.524674 0.093 Uiso 0.374(13) 1 calc R U P A 2
H21D H 0.302157 0.687289 0.484212 0.093 Uiso 0.374(13) 1 calc R U P A 2
O1A O 0.6609(2) 0.50704(15) 0.35817(12) 0.0883(9) Uani 1 1 d . . . . .
O2A O 0.6975(2) 0.37273(14) 0.33895(9) 0.0718(7) Uani 1 1 d . . . . .
O3A O 0.6688(3) 0.16270(16) 0.09811(10) 0.0956(10) Uani 1 1 d . . . . .
N1A N 0.6793(2) 0.2332(2) 0.51064(10) 0.0666(7) Uani 1 1 d . . . . .
H1A H 0.697852 0.220109 0.481350 0.080 Uiso 1 1 calc R U . . .
N2A N 0.6306(3) 0.3279(3) 0.56196(13) 0.0856(9) Uani 1 1 d . . . . .
N3A N 0.6130(2) 0.4503(2) 0.53206(14) 0.0807(9) Uani 1 1 d . . . . .
N4A N 0.67628(19) 0.20535(14) 0.20066(9) 0.0541(6) Uani 1 1 d . . . . .
H4A H 0.610284 0.213457 0.207080 0.065 Uiso 1 1 calc R U . . .
C6A C 0.6748(2) 0.1766(3) 0.54715(14) 0.0757(9) Uani 1 1 d D . . . .
C7A C 0.6579(2) 0.3055(2) 0.51650(12) 0.0630(7) Uani 1 1 d . . . . .
C8A C 0.6096(3) 0.4005(3) 0.56669(18) 0.0884(11) Uani 1 1 d . . . . .
H8A H 0.590622 0.416257 0.598226 0.106 Uiso 1 1 calc R U . . .
C9A C 0.6380(2) 0.4304(2) 0.48441(14) 0.0645(8) Uani 1 1 d . . . . .
C10A C 0.6613(2) 0.3551(2) 0.47515(12) 0.0575(7) Uani 1 1 d . . . . .
C11A C 0.6841(2) 0.33487(19) 0.42554(11) 0.0552(7) Uani 1 1 d . . . . .
H11A H 0.701326 0.286226 0.418371 0.066 Uiso 1 1 calc R U . . .
C12A C 0.6811(2) 0.38636(18) 0.38817(13) 0.0597(7) Uani 1 1 d . . . . .
C13A C 0.6585(3) 0.4618(2) 0.39868(15) 0.0664(9) Uani 1 1 d . . . . .
C14A C 0.6374(3) 0.4827(2) 0.44633(17) 0.0696(9) Uani 1 1 d . . . . .
H14A H 0.622610 0.531915 0.453289 0.083 Uiso 1 1 calc R U . . .
C15A C 0.7179(3) 0.29815(19) 0.32442(13) 0.0646(8) Uani 1 1 d . . . . .
H15C H 0.674544 0.263853 0.339739 0.078 Uiso 1 1 calc R U . . .
H15D H 0.780089 0.284621 0.334600 0.078 Uiso 1 1 calc R U . . .
C16A C 0.7092(3) 0.2962(2) 0.26847(13) 0.0683(9) Uani 1 1 d . . . . .
H16E H 0.753453 0.330343 0.253784 0.082 Uiso 1 1 calc R U . . .
H16F H 0.647617 0.312241 0.258894 0.082 Uiso 1 1 calc R U . . .
C17A C 0.7265(3) 0.2186(2) 0.24843(13) 0.0656(8) Uani 1 1 d . . . . .
H17E H 0.792307 0.211838 0.242999 0.079 Uiso 1 1 calc R U . . .
H17F H 0.706574 0.182417 0.273096 0.079 Uiso 1 1 calc R U . . .
C18A C 0.6877(3) 0.12672(19) 0.18402(15) 0.0728(10) Uani 1 1 d . . . . .
H18E H 0.663797 0.093506 0.209535 0.087 Uiso 1 1 calc R U . . .
H18F H 0.752892 0.115884 0.179392 0.087 Uiso 1 1 calc R U . . .
C19A C 0.6371(4) 0.1142(2) 0.13599(16) 0.0905(13) Uani 1 1 d . . . . .
H19E H 0.645857 0.063204 0.125286 0.109 Uiso 1 1 calc R U . . .
H19F H 0.571419 0.122081 0.141296 0.109 Uiso 1 1 calc R U . . .
C20A C 0.6525(4) 0.2377(2) 0.11243(15) 0.0883(14) Uani 1 1 d . . . . .
H20E H 0.586760 0.245170 0.117714 0.106 Uiso 1 1 calc R U . . .
H20F H 0.672240 0.270571 0.085720 0.106 Uiso 1 1 calc R U . . .
C21A C 0.7042(3) 0.25640(19) 0.15962(13) 0.0662(9) Uani 1 1 d . . . . .
H21E H 0.770204 0.252071 0.153782 0.079 Uiso 1 1 calc R U . . .
H21F H 0.690999 0.307281 0.169222 0.079 Uiso 1 1 calc R U . . .
C22A C 0.6461(6) 0.5841(3) 0.3660(3) 0.124(2) Uani 1 1 d . . . . .
H22D H 0.654312 0.610259 0.335006 0.187 Uiso 1 1 calc R U . . .
H22E H 0.689592 0.602262 0.390261 0.187 Uiso 1 1 calc R U . . .
H22F H 0.584260 0.591899 0.378089 0.187 Uiso 1 1 calc R U . . .
Cl1C Cl 0.7341(2) 0.1095(3) 0.68316(11) 0.1087(15) Uani 0.393(4) 1 d D . P B 1
F1C F 0.6558(8) -0.0176(6) 0.6351(5) 0.098(3) Uani 0.393(4) 1 d D . P B 1
C1A C 0.7029(9) 0.1669(7) 0.5940(5) 0.065(2) Uani 0.393(4) 1 d D . P B 1
H1AA H 0.730461 0.208279 0.608633 0.078 Uiso 0.393(4) 1 calc R U P B 1
C2A C 0.6977(9) 0.1054(9) 0.6244(5) 0.066(3) Uani 0.393(4) 1 d D . P B 1
C3A C 0.6610(8) 0.0418(7) 0.6029(5) 0.066(3) Uani 0.393(4) 1 d D . P B 1
C4A C 0.6344(12) 0.0402(10) 0.5530(5) 0.073(3) Uani 0.393(4) 1 d D . P B 1
H4AA H 0.615709 -0.004297 0.538388 0.088 Uiso 0.393(4) 1 calc R U P B 1
C5A C 0.6357(19) 0.1057(11) 0.5245(7) 0.077(3) Uani 0.393(4) 1 d D . P B 1
H5A H 0.612744 0.105741 0.491946 0.092 Uiso 0.393(4) 1 calc R U P B 1
Cl1A Cl 0.6180(2) -0.03046(11) 0.55023(16) 0.1519(17) Uani 0.607(4) 1 d D . P B
2
F1A F 0.6776(11) 0.0143(7) 0.6517(4) 0.196(7) Uani 0.607(4) 1 d D . P B 2
C1C C 0.7013(9) 0.1992(6) 0.5978(4) 0.090(2) Uani 0.607(4) 1 d D . P B 2
H1C H 0.716107 0.247934 0.606236 0.108 Uiso 0.607(4) 1 calc R U P B 2
C2C C 0.7021(10) 0.1407(7) 0.6324(4) 0.113(4) Uani 0.607(4) 1 d D . P B 2
H2C H 0.719578 0.149777 0.665324 0.136 Uiso 0.607(4) 1 calc R U P B 2
C3C C 0.6775(11) 0.0705(7) 0.6183(4) 0.109(4) Uani 0.607(4) 1 d D . P B 2
C4C C 0.6509(9) 0.0527(7) 0.5704(5) 0.096(3) Uani 0.607(4) 1 d D . P B 2
C5C C 0.6527(11) 0.1088(7) 0.5351(5) 0.076(2) Uani 0.607(4) 1 d D . P B 2
H5C H 0.637809 0.097891 0.502063 0.091 Uiso 0.607(4) 1 calc R U P B 2
O4A O 0.5141(2) 0.16696(18) 0.27465(10) 0.0779(7) Uani 1 1 d . . . . .
O5A O 0.4905(2) 0.2419(2) 0.21124(11) 0.0906(9) Uani 1 1 d . . . . .
O6A O 0.3326(3) 0.3133(3) 0.20778(17) 0.1137(12) Uani 1 1 d . . . . .
H6A H 0.388829 0.309552 0.204689 0.171 Uiso 1 1 calc R U . . .
C23A C 0.3598(3) 0.2033(2) 0.25694(12) 0.0669(9) Uani 1 1 d . . . . .
C24A C 0.3007(3) 0.2572(3) 0.23667(15) 0.0826(11) Uani 1 1 d . . . . .
C25A C 0.2067(4) 0.2562(5) 0.2467(2) 0.117(2) Uani 1 1 d . . . . .
H25A H 0.168485 0.292494 0.233031 0.140 Uiso 1 1 calc R U . . .
C26A C 0.1704(4) 0.2031(6) 0.2760(2) 0.132(3) Uani 1 1 d . . . . .
H26A H 0.107103 0.202532 0.282308 0.158 Uiso 1 1 calc R U . . .
C27A C 0.2252(5) 0.1503(5) 0.2965(2) 0.122(2) Uani 1 1 d . . . . .
H27A H 0.199564 0.114240 0.317229 0.146 Uiso 1 1 calc R U . . .
C28A C 0.3189(4) 0.1498(3) 0.28697(17) 0.0922(13) Uani 1 1 d . . . . .
H28A H 0.355447 0.112672 0.300963 0.111 Uiso 1 1 calc R U . . .
C29A C 0.4607(3) 0.2033(2) 0.24715(12) 0.0656(9) Uani 1 1 d . . . . .
O4C O 0.7260(2) 0.15580(17) 0.42246(10) 0.0834(8) Uani 1 1 d . . . . .
O5C O 0.8717(2) 0.19246(15) 0.41663(10) 0.0804(8) Uani 1 1 d . . . . .
O6C O 0.9698(3) 0.1516(3) 0.34261(15) 0.1071(11) Uani 1 1 d . . . . .
H6C H 0.956988 0.175014 0.368017 0.161 Uiso 1 1 calc R U . . .
C23C C 0.8174(3) 0.10452(18) 0.35785(11) 0.0592(8) Uani 1 1 d . . . . .
C24C C 0.9002(3) 0.1057(2) 0.33144(14) 0.0735(10) Uani 1 1 d . . . . .
C25C C 0.9128(4) 0.0586(3) 0.29044(18) 0.1004(16) Uani 1 1 d . . . . .
H25C H 0.967314 0.060750 0.272015 0.120 Uiso 1 1 calc R U . . .
C26C C 0.8455(5) 0.0097(3) 0.2775(2) 0.1083(19) Uani 1 1 d . . . . .
H26C H 0.855206 -0.022593 0.250756 0.130 Uiso 1 1 calc R U . . .
C27C C 0.7633(5) 0.0071(3) 0.3032(2) 0.0995(16) Uani 1 1 d . . . . .
H27C H 0.717401 -0.026382 0.293863 0.119 Uiso 1 1 calc R U . . .
C28C C 0.7492(3) 0.0552(2) 0.34346(15) 0.0758(10) Uani 1 1 d . . . . .
H28C H 0.693358 0.054019 0.360766 0.091 Uiso 1 1 calc R U . . .
C29C C 0.8030(3) 0.15433(18) 0.40203(11) 0.0625(8) Uani 1 1 d . . . . .
O4D O 0.5508(4) 0.5476(2) 0.6172(2) 0.1322(16) Uani 1 1 d . . . . .
O5D O 0.5770(3) 0.5981(3) 0.54471(15) 0.1131(13) Uani 1 1 d . . . . .
H5D H 0.576717 0.554281 0.536306 0.170 Uiso 1 1 calc R U . . .
O6D O 0.5268(5) 0.6267(4) 0.69330(17) 0.1476(18) Uani 1 1 d . . . . .
H6D H 0.537216 0.588379 0.677722 0.221 Uiso 1 1 calc R U . . .
C23D C 0.5562(2) 0.6773(2) 0.61307(17) 0.0715(9) Uani 1 1 d . . . . .
C24D C 0.5389(3) 0.6836(3) 0.6641(2) 0.0891(13) Uani 1 1 d . . . . .
C25D C 0.5322(4) 0.7542(5) 0.6859(3) 0.131(3) Uani 1 1 d . . . . .
H25D H 0.521552 0.758807 0.720065 0.157 Uiso 1 1 calc R U . . .
C26D C 0.5411(6) 0.8159(5) 0.6571(5) 0.154(4) Uani 1 1 d . . . . .
H26D H 0.537501 0.862799 0.671600 0.185 Uiso 1 1 calc R U . . .
C27D C 0.5548(6) 0.8092(4) 0.6087(5) 0.158(4) Uani 1 1 d . . . . .
H27D H 0.559175 0.851988 0.589342 0.189 Uiso 1 1 calc R U . . .
C28D C 0.5630(4) 0.7419(3) 0.5857(3) 0.1066(17) Uani 1 1 d . . . . .
H28D H 0.573174 0.739640 0.551310 0.128 Uiso 1 1 calc R U . . .
C29D C 0.5617(3) 0.6028(3) 0.5897(2) 0.0850(13) Uani 1 1 d . . . . .
O4B O 0.1114(4) 0.6186(4) 0.6125(2) 0.0904(17) Uani 0.591(7) 1 d D . P C 1
O5B O 0.0351(5) 0.6252(5) 0.5411(3) 0.120(2) Uani 0.591(7) 1 d D . P C 1
O6B O -0.1328(4) 0.5915(4) 0.5383(2) 0.1009(18) Uani 0.591(7) 1 d D . P C 1
H6B H -0.086149 0.614435 0.530040 0.151 Uiso 0.591(7) 1 calc R U P C 1
C23B C -0.0460(5) 0.5841(6) 0.6123(4) 0.0718(14) Uani 0.591(7) 1 d D . P C 1
C24B C -0.1276(5) 0.5743(4) 0.5861(3) 0.0729(12) Uani 0.591(7) 1 d D . P C 1
C25B C -0.2074(8) 0.5516(10) 0.6092(4) 0.094(3) Uani 0.591(7) 1 d D . P C 1
H25B H -0.261878 0.546579 0.590948 0.113 Uiso 0.591(7) 1 calc R U P C 1
C26B C -0.2064(6) 0.5360(5) 0.6605(4) 0.0887(18) Uani 0.591(7) 1 d D . P C 1
H26B H -0.260548 0.521159 0.676419 0.106 Uiso 0.591(7) 1 calc R U P C 1
C27B C -0.1228(5) 0.5427(5) 0.6885(4) 0.0840(16) Uani 0.591(7) 1 d D . P C 1
H27B H -0.121846 0.531170 0.722465 0.101 Uiso 0.591(7) 1 calc R U P C 1
C28B C -0.0426(5) 0.5666(4) 0.6644(3) 0.0745(14) Uani 0.591(7) 1 d D . P C 1
H28B H 0.012482 0.571194 0.682128 0.089 Uiso 0.591(7) 1 calc R U P C 1
C29B C 0.0395(5) 0.6102(5) 0.5862(4) 0.0791(16) Uani 0.591(7) 1 d D . P C 1
O4F O 0.0895(11) 0.6259(11) 0.5421(7) 0.173(5) Uani 0.409(7) 1 d D . P C 2
O5F O 0.1261(8) 0.5778(9) 0.6123(6) 0.143(4) Uani 0.409(7) 1 d D . P C 2
O6F O 0.0139(7) 0.5550(8) 0.6766(6) 0.140(3) Uani 0.409(7) 1 d D . P C 2
H6F H 0.051594 0.588117 0.671397 0.210 Uiso 0.409(7) 1 calc R U P C 2
C23F C -0.0307(10) 0.5828(9) 0.5959(7) 0.109(2) Uani 0.409(7) 1 d D . P C 2
C24F C -0.0568(9) 0.5608(7) 0.6434(8) 0.109(2) Uani 0.409(7) 1 d D . P C 2
C25F C -0.1489(10) 0.5437(6) 0.6576(7) 0.112(2) Uani 0.409(7) 1 d D . P C 2
H25F H -0.164982 0.529816 0.689969 0.135 Uiso 0.409(7) 1 calc R U P C 2
C26F C -0.2116(14) 0.5493(10) 0.6199(8) 0.111(3) Uani 0.409(7) 1 d D . P C 2
H26F H -0.272457 0.535948 0.626680 0.134 Uiso 0.409(7) 1 calc R U P C 2
C27F C -0.1898(10) 0.5745(9) 0.5701(8) 0.132(3) Uani 0.409(7) 1 d D . P C 2
H27F H -0.236442 0.580577 0.546442 0.158 Uiso 0.409(7) 1 calc R U P C 2
C28F C -0.0954(11) 0.5901(10) 0.5574(8) 0.130(4) Uani 0.409(7) 1 d D . P C 2
H28F H -0.078144 0.604336 0.525288 0.156 Uiso 0.409(7) 1 calc R U P C 2
C29F C 0.0688(11) 0.5978(13) 0.5837(9) 0.131(4) Uani 0.409(7) 1 d D . P C 2
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'
Cl Cl 0.3639 0.7018 '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'
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
C13B O1B C22B 117.6(3) . . ?
C12B O2B C15B 117.9(2) . . ?
C19C O3B C20B 109.6(10) . . ?
C20C O3B C19B 109.2(16) . . ?
C6B N1B H1B 116.2 . . ?
C7B N1B H1B 116.2 . . ?
C7B N1B C6B 127.7(3) . . ?
C8B N2B C7B 117.7(3) . . ?
C8B N3B H3B 119.7 . . ?
C8B N3B C9B 120.7(3) . . ?
C9B N3B H3B 119.7 . . ?
C17C N4B H4B 103.3 . . ?
C18C N4B H4B 103.3 . . ?
C18C N4B C17C 115.9(5) . . ?
C18C N4B C21B 114.9(5) . . ?
C21B N4B H4B 103.3 . . ?
C21B N4B C17C 113.9(4) . . ?
C17B N4B H4BA 116.3 . . ?
C17B N4B C21C 103.2(8) . . ?
C18B N4B H4BA 116.3 . . ?
C18B N4B C17B 104.6(7) . . ?
C18B N4B C21C 97.5(7) . . ?
C21C N4B H4BA 116.3 . . ?
C2B C1B H1BA 120.1 . . ?
C2B C1B C6B 119.7(4) . . ?
C6B C1B H1BA 120.1 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.1(4) . . ?
C3B C2B H2B 120.0 . . ?
F1B C3B C4B 118.5(4) . . ?
C2B C3B F1B 119.8(5) . . ?
C2B C3B C4B 121.8(4) . . ?
C3B C4B Cl1B 121.1(3) . . ?
C3B C4B C5B 119.1(4) . . ?
C5B C4B Cl1B 119.8(4) . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B C4B 119.7(4) . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B N1B 124.1(3) . . ?
C5B C6B N1B 116.2(3) . . ?
C5B C6B C1B 119.6(3) . . ?
N1B C7B N2B 117.4(3) . . ?
N1B C7B C10B 121.1(3) . . ?
N2B C7B C10B 121.5(3) . . ?
N2B C8B N3B 125.1(3) . . ?
N2B C8B H8B 117.4 . . ?
N3B C8B H8B 117.4 . . ?
N3B C9B C10B 118.2(3) . . ?
N3B C9B C14B 120.3(3) . . ?
C14B C9B C10B 121.5(3) . . ?
C9B C10B C7B 116.7(3) . . ?
C9B C10B C11B 118.1(3) . . ?
C11B C10B C7B 125.2(3) . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B C10B 120.6(3) . . ?
C12B C11B H11B 119.7 . . ?
O2B C12B C11B 125.6(3) . . ?
O2B C12B C13B 114.2(3) . . ?
C11B C12B C13B 120.2(3) . . ?
O1B C13B C12B 115.3(3) . . ?
O1B C13B C14B 124.9(3) . . ?
C14B C13B C12B 119.7(3) . . ?
C9B C14B H14B 120.1 . . ?
C13B C14B C9B 119.8(3) . . ?
C13B C14B H14B 120.1 . . ?
O2B C15B H15A 110.4 . . ?
O2B C15B H15B 110.4 . . ?
O2B C15B C16B 106.5(2) . . ?
H15A C15B H15B 108.6 . . ?
C16B C15B H15A 110.4 . . ?
C16B C15B H15B 110.4 . . ?
C15B C16B H16A 109.8 . . ?
C15B C16B H16B 109.8 . . ?
C15B C16B H16C 109.0 . . ?
C15B C16B H16D 109.0 . . ?
C15B C16B C17C 109.2(3) . . ?
H16A C16B H16B 108.3 . . ?
H16C C16B H16D 107.8 . . ?
C17C C16B H16A 109.8 . . ?
C17C C16B H16B 109.8 . . ?
C17B C16B C15B 113.0(5) . . ?
C17B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
O1B C22B H22A 109.5 . . ?
O1B C22B H22B 109.5 . . ?
O1B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
N4B C17C C16B 111.9(4) . . ?
N4B C17C H17A 109.2 . . ?
N4B C17C H17B 109.2 . . ?
C16B C17C H17A 109.2 . . ?
C16B C17C H17B 109.2 . . ?
H17A C17C H17B 107.9 . . ?
N4B C18C H18A 109.4 . . ?
N4B C18C H18B 109.4 . . ?
N4B C18C C19C 111.0(6) . . ?
H18A C18C H18B 108.0 . . ?
C19C C18C H18A 109.4 . . ?
C19C C18C H18B 109.4 . . ?
O3B C19C C18C 115.4(7) . . ?
O3B C19C H19A 108.4 . . ?
O3B C19C H19B 108.4 . . ?
C18C C19C H19A 108.4 . . ?
C18C C19C H19B 108.4 . . ?
H19A C19C H19B 107.5 . . ?
O3B C20B H20A 109.1 . . ?
O3B C20B H20B 109.1 . . ?
O3B C20B C21B 112.3(12) . . ?
H20A C20B H20B 107.9 . . ?
C21B C20B H20A 109.1 . . ?
C21B C20B H20B 109.1 . . ?
N4B C21B C20B 109.6(9) . . ?
N4B C21B H21A 109.8 . . ?
N4B C21B H21B 109.8 . . ?
C20B C21B H21A 109.8 . . ?
C20B C21B H21B 109.8 . . ?
H21A C21B H21B 108.2 . . ?
N4B C17B H17C 108.7 . . ?
N4B C17B H17D 108.7 . . ?
C16B C17B N4B 114.3(7) . . ?
C16B C17B H17C 108.7 . . ?
C16B C17B H17D 108.7 . . ?
H17C C17B H17D 107.6 . . ?
N4B C18B H18C 109.7 . . ?
N4B C18B H18D 109.7 . . ?
H18C C18B H18D 108.2 . . ?
C19B C18B N4B 109.7(10) . . ?
C19B C18B H18C 109.7 . . ?
C19B C18B H18D 109.7 . . ?
O3B C19B H19C 111.4 . . ?
O3B C19B H19D 111.4 . . ?
C18B C19B O3B 102.0(10) . . ?
C18B C19B H19C 111.4 . . ?
C18B C19B H19D 111.4 . . ?
H19C C19B H19D 109.2 . . ?
O3B C20C H20C 110.9 . . ?
O3B C20C H20D 110.9 . . ?
O3B C20C C21C 104(2) . . ?
H20C C20C H20D 108.9 . . ?
C21C C20C H20C 110.9 . . ?
C21C C20C H20D 110.9 . . ?
N4B C21C H21C 111.4 . . ?
N4B C21C H21D 111.4 . . ?
C20C C21C N4B 101.7(14) . . ?
C20C C21C H21C 111.4 . . ?
C20C C21C H21D 111.4 . . ?
H21C C21C H21D 109.3 . . ?
C13A O1A C22A 117.8(4) . . ?
C12A O2A C15A 118.0(3) . . ?
C19A O3A C20A 109.9(3) . . ?
C6A N1A H1A 116.3 . . ?
C7A N1A H1A 116.3 . . ?
C7A N1A C6A 127.4(3) . . ?
C7A N2A C8A 116.3(4) . . ?
C8A N3A C9A 119.6(4) . . ?
C17A N4A H4A 107.5 . . ?
C17A N4A C18A 110.7(3) . . ?
C18A N4A H4A 107.5 . . ?
C21A N4A H4A 107.5 . . ?
C21A N4A C17A 113.6(3) . . ?
C21A N4A C18A 109.7(3) . . ?
N1A C6A C5A 110.4(7) . . ?
N1A C6A C1C 115.1(6) . . ?
C1A C6A N1A 137.0(7) . . ?
C1A C6A C5A 112.3(9) . . ?
C5C C6A N1A 121.2(6) . . ?
C5C C6A C1C 123.6(7) . . ?
N1A C7A C10A 120.6(3) . . ?
N2A C7A N1A 117.7(4) . . ?
N2A C7A C10A 121.7(4) . . ?
N2A C8A H8A 116.6 . . ?
N3A C8A N2A 126.8(4) . . ?
N3A C8A H8A 116.6 . . ?
N3A C9A C10A 118.3(4) . . ?
N3A C9A C14A 120.2(4) . . ?
C14A C9A C10A 121.5(3) . . ?
C9A C10A C7A 117.2(3) . . ?
C11A C10A C7A 125.0(3) . . ?
C11A C10A C9A 117.8(3) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.2(3) . . ?
C12A C11A H11A 119.9 . . ?
O2A C12A C11A 125.5(3) . . ?
O2A C12A C13A 113.8(3) . . ?
C11A C12A C13A 120.8(3) . . ?
O1A C13A C12A 114.2(3) . . ?
O1A C13A C14A 125.9(3) . . ?
C14A C13A C12A 119.9(4) . . ?
C9A C14A H14A 120.1 . . ?
C13A C14A C9A 119.8(3) . . ?
C13A C14A H14A 120.1 . . ?
O2A C15A H15C 110.5 . . ?
O2A C15A H15D 110.5 . . ?
O2A C15A C16A 106.0(3) . . ?
H15C C15A H15D 108.7 . . ?
C16A C15A H15C 110.5 . . ?
C16A C15A H15D 110.5 . . ?
C15A C16A H16E 109.4 . . ?
C15A C16A H16F 109.4 . . ?
C15A C16A C17A 111.1(3) . . ?
H16E C16A H16F 108.0 . . ?
C17A C16A H16E 109.4 . . ?
C17A C16A H16F 109.4 . . ?
N4A C17A C16A 111.7(3) . . ?
N4A C17A H17E 109.3 . . ?
N4A C17A H17F 109.3 . . ?
C16A C17A H17E 109.3 . . ?
C16A C17A H17F 109.3 . . ?
H17E C17A H17F 107.9 . . ?
N4A C18A H18E 109.6 . . ?
N4A C18A H18F 109.6 . . ?
N4A C18A C19A 110.1(3) . . ?
H18E C18A H18F 108.1 . . ?
C19A C18A H18E 109.6 . . ?
C19A C18A H18F 109.6 . . ?
O3A C19A C18A 111.3(4) . . ?
O3A C19A H19E 109.4 . . ?
O3A C19A H19F 109.4 . . ?
C18A C19A H19E 109.4 . . ?
C18A C19A H19F 109.4 . . ?
H19E C19A H19F 108.0 . . ?
O3A C20A H20E 109.5 . . ?
O3A C20A H20F 109.5 . . ?
O3A C20A C21A 110.9(4) . . ?
H20E C20A H20F 108.1 . . ?
C21A C20A H20E 109.5 . . ?
C21A C20A H20F 109.5 . . ?
N4A C21A C20A 110.2(3) . . ?
N4A C21A H21E 109.6 . . ?
N4A C21A H21F 109.6 . . ?
C20A C21A H21E 109.6 . . ?
C20A C21A H21F 109.6 . . ?
H21E C21A H21F 108.1 . . ?
O1A C22A H22D 109.5 . . ?
O1A C22A H22E 109.5 . . ?
O1A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C6A C1A H1AA 114.9 . . ?
C6A C1A C2A 130.2(12) . . ?
C2A C1A H1AA 114.9 . . ?
C1A C2A Cl1C 120.4(11) . . ?
C1A C2A C3A 116.3(11) . . ?
C3A C2A Cl1C 123.3(10) . . ?
F1C C3A C2A 114.0(11) . . ?
F1C C3A C4A 124.6(12) . . ?
C2A C3A C4A 121.4(11) . . ?
C3A C4A H4AA 120.0 . . ?
C3A C4A C5A 119.9(14) . . ?
C5A C4A H4AA 120.0 . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A C6A 119.6(12) . . ?
C4A C5A H5A 120.2 . . ?
C6A C1C H1C 123.2 . . ?
C2C C1C C6A 113.7(10) . . ?
C2C C1C H1C 123.2 . . ?
C1C C2C H2C 119.6 . . ?
C3C C2C C1C 120.8(10) . . ?
C3C C2C H2C 119.6 . . ?
F1A C3C C2C 120.8(12) . . ?
F1A C3C C4C 116.2(14) . . ?
C2C C3C C4C 123.0(8) . . ?
C3C C4C Cl1A 126.3(9) . . ?
C3C C4C C5C 117.4(11) . . ?
C5C C4C Cl1A 116.3(10) . . ?
C6A C5C C4C 121.4(10) . . ?
C6A C5C H5C 119.3 . . ?
C4C C5C H5C 119.3 . . ?
C24A O6A H6A 109.5 . . ?
C24A C23A C29A 122.2(4) . . ?
C28A C23A C24A 116.4(4) . . ?
C28A C23A C29A 121.5(4) . . ?
O6A C24A C23A 122.0(4) . . ?
O6A C24A C25A 117.0(5) . . ?
C25A C24A C23A 121.0(5) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A C24A 120.3(7) . . ?
C26A C25A H25A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C25A C26A C27A 120.5(6) . . ?
C27A C26A H26A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C26A C27A C28A 120.4(6) . . ?
C28A C27A H27A 119.8 . . ?
C23A C28A H28A 119.3 . . ?
C27A C28A C23A 121.4(6) . . ?
C27A C28A H28A 119.3 . . ?
O4A C29A O5A 121.7(4) . . ?
O4A C29A C23A 120.3(3) . . ?
O5A C29A C23A 118.1(4) . . ?
C24C O6C H6C 109.5 . . ?
C24C C23C C29C 120.7(3) . . ?
C28C C23C C24C 118.9(3) . . ?
C28C C23C C29C 120.3(4) . . ?
O6C C24C C23C 123.0(4) . . ?
O6C C24C C25C 117.0(5) . . ?
C23C C24C C25C 120.0(4) . . ?
C24C C25C H25C 119.9 . . ?
C26C C25C C24C 120.1(5) . . ?
C26C C25C H25C 119.9 . . ?
C25C C26C H26C 119.5 . . ?
C25C C26C C27C 120.9(4) . . ?
C27C C26C H26C 119.5 . . ?
C26C C27C H27C 120.3 . . ?
C26C C27C C28C 119.4(5) . . ?
C28C C27C H27C 120.3 . . ?
C23C C28C C27C 120.6(5) . . ?
C23C C28C H28C 119.7 . . ?
C27C C28C H28C 119.7 . . ?
O4C C29C O5C 123.7(3) . . ?
O4C C29C C23C 119.0(3) . . ?
O5C C29C C23C 117.3(3) . . ?
C29D O5D H5D 109.5 . . ?
C24D O6D H6D 109.5 . . ?
C24D C23D C29D 119.7(5) . . ?
C28D C23D C24D 117.7(5) . . ?
C28D C23D C29D 122.5(5) . . ?
O6D C24D C23D 123.3(5) . . ?
O6D C24D C25D 117.1(6) . . ?
C23D C24D C25D 119.5(6) . . ?
C24D C25D H25D 120.0 . . ?
C26D C25D C24D 120.1(7) . . ?
C26D C25D H25D 120.0 . . ?
C25D C26D H26D 120.1 . . ?
C27D C26D C25D 119.7(7) . . ?
C27D C26D H26D 120.1 . . ?
C26D C27D H27D 118.7 . . ?
C26D C27D C28D 122.6(8) . . ?
C28D C27D H27D 118.7 . . ?
C23D C28D H28D 119.9 . . ?
C27D C28D C23D 120.3(8) . . ?
C27D C28D H28D 119.9 . . ?
O4D C29D C23D 117.9(5) . . ?
O5D C29D O4D 123.2(5) . . ?
O5D C29D C23D 119.0(5) . . ?
C24B O6B H6B 109.5 . . ?
C24B C23B C28B 119.7(8) . . ?
C24B C23B C29B 120.6(9) . . ?
C28B C23B C29B 119.7(7) . . ?
O6B C24B C23B 120.6(8) . . ?
O6B C24B C25B 117.4(7) . . ?
C25B C24B C23B 121.8(9) . . ?
C24B C25B H25B 120.2 . . ?
C24B C25B C26B 119.5(10) . . ?
C26B C25B H25B 120.2 . . ?
C25B C26B H26B 119.8 . . ?
C25B C26B C27B 120.4(9) . . ?
C27B C26B H26B 119.8 . . ?
C26B C27B H27B 120.4 . . ?
C28B C27B C26B 119.2(9) . . ?
C28B C27B H27B 120.4 . . ?
C23B C28B H28B 120.3 . . ?
C27B C28B C23B 119.3(8) . . ?
C27B C28B H28B 120.3 . . ?
O4B C29B C23B 117.2(8) . . ?
O5B C29B O4B 124.0(8) . . ?
O5B C29B C23B 118.7(8) . . ?
C24F O6F H6F 109.5 . . ?
C24F C23F C28F 121.3(15) . . ?
C24F C23F C29F 120.8(15) . . ?
C28F C23F C29F 117.8(16) . . ?
O6F C24F C23F 114.7(13) . . ?
O6F C24F C25F 121.0(17) . . ?
C23F C24F C25F 124.4(14) . . ?
C24F C25F H25F 122.8 . . ?
C26F C25F C24F 114.3(18) . . ?
C26F C25F H25F 122.8 . . ?
C25F C26F H26F 117.9 . . ?
C25F C26F C27F 124.2(18) . . ?
C27F C26F H26F 117.9 . . ?
C26F C27F H27F 120.4 . . ?
C28F C27F C26F 119.2(16) . . ?
C28F C27F H27F 120.4 . . ?
C23F C28F C27F 116.5(18) . . ?
C23F C28F H28F 121.8 . . ?
C27F C28F H28F 121.8 . . ?
O4F C29F C23F 119.5(16) . . ?
O5F C29F O4F 121.7(17) . . ?
O5F C29F C23F 118.6(19) . . ?
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
Cl1B C4B 1.718(4) . ?
F1B C3B 1.354(5) . ?
O1B C13B 1.342(4) . ?
O1B C22B 1.437(4) . ?
O2B C12B 1.359(3) . ?
O2B C15B 1.432(4) . ?
O3B C19C 1.376(9) . ?
O3B C20B 1.502(17) . ?
O3B C19B 1.593(15) . ?
O3B C20C 1.18(3) . ?
N1B H1B 0.8600 . ?
N1B C6B 1.417(4) . ?
N1B C7B 1.339(4) . ?
N2B C7B 1.351(4) . ?
N2B C8B 1.311(5) . ?
N3B H3B 0.8600 . ?
N3B C8B 1.313(5) . ?
N3B C9B 1.378(4) . ?
N4B H4B 0.9800 . ?
N4B H4BA 0.9800 . ?
N4B C17C 1.521(6) . ?
N4B C18C 1.393(8) . ?
N4B C21B 1.479(6) . ?
N4B C17B 1.573(11) . ?
N4B C18B 1.552(12) . ?
N4B C21C 1.669(13) . ?
C1B H1BA 0.9300 . ?
C1B C2B 1.382(5) . ?
C1B C6B 1.392(5) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.343(7) . ?
C3B C4B 1.374(7) . ?
C4B C5B 1.392(6) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.381(5) . ?
C7B C10B 1.434(4) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.401(4) . ?
C9B C14B 1.394(4) . ?
C10B C11B 1.416(4) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.367(4) . ?
C12B C13B 1.429(4) . ?
C13B C14B 1.370(4) . ?
C14B H14B 0.9300 . ?
C15B H15A 0.9700 . ?
C15B H15B 0.9700 . ?
C15B C16B 1.511(4) . ?
C16B H16A 0.9700 . ?
C16B H16B 0.9700 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B C17C 1.539(7) . ?
C16B C17B 1.443(11) . ?
C22B H22A 0.9600 . ?
C22B H22B 0.9600 . ?
C22B H22C 0.9600 . ?
C17C H17A 0.9700 . ?
C17C H17B 0.9700 . ?
C18C H18A 0.9700 . ?
C18C H18B 0.9700 . ?
C18C C19C 1.506(11) . ?
C19C H19A 0.9700 . ?
C19C H19B 0.9700 . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C20B C21B 1.51(2) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C18B C19B 1.512(17) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20C H20C 0.9700 . ?
C20C H20D 0.9700 . ?
C20C C21C 1.56(3) . ?
C21C H21C 0.9700 . ?
C21C H21D 0.9700 . ?
O1A C13A 1.355(5) . ?
O1A C22A 1.419(6) . ?
O2A C12A 1.358(4) . ?
O2A C15A 1.428(4) . ?
O3A C19A 1.412(6) . ?
O3A C20A 1.422(5) . ?
N1A H1A 0.8600 . ?
N1A C6A 1.413(5) . ?
N1A C7A 1.346(5) . ?
N2A C7A 1.338(5) . ?
N2A C8A 1.347(7) . ?
N3A C8A 1.289(7) . ?
N3A C9A 1.370(5) . ?
N4A H4A 0.9800 . ?
N4A C17A 1.487(4) . ?
N4A C18A 1.493(4) . ?
N4A C21A 1.486(4) . ?
C6A C1A 1.328(13) . ?
C6A C5A 1.522(19) . ?
C6A C1C 1.463(12) . ?
C6A C5C 1.301(13) . ?
C7A C10A 1.422(5) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.418(5) . ?
C9A C14A 1.386(6) . ?
C10A C11A 1.413(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.363(5) . ?
C12A C13A 1.424(5) . ?
C13A C14A 1.361(6) . ?
C14A H14A 0.9300 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.500(5) . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C16A C17A 1.516(5) . ?
C17A H17E 0.9700 . ?
C17A H17F 0.9700 . ?
C18A H18E 0.9700 . ?
C18A H18F 0.9700 . ?
C18A C19A 1.494(6) . ?
C19A H19E 0.9700 . ?
C19A H19F 0.9700 . ?
C20A H20E 0.9700 . ?
C20A H20F 0.9700 . ?
C20A C21A 1.503(6) . ?
C21A H21E 0.9700 . ?
C21A H21F 0.9700 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
Cl1C C2A 1.657(12) . ?
F1C C3A 1.373(14) . ?
C1A H1AA 0.9300 . ?
C1A C2A 1.374(16) . ?
C2A C3A 1.385(17) . ?
C3A C4A 1.390(14) . ?
C4A H4AA 0.9300 . ?
C4A C5A 1.403(18) . ?
C5A H5A 0.9300 . ?
Cl1A C4C 1.661(13) . ?
F1A C3C 1.349(11) . ?
C1C H1C 0.9300 . ?
C1C C2C 1.401(12) . ?
C2C H2C 0.9300 . ?
C2C C3C 1.366(16) . ?
C3C C4C 1.372(16) . ?
C4C C5C 1.381(12) . ?
C5C H5C 0.9300 . ?
O4A C29A 1.250(5) . ?
O5A C29A 1.259(5) . ?
O6A H6A 0.8200 . ?
O6A C24A 1.352(6) . ?
C23A C24A 1.401(6) . ?
C23A C28A 1.387(6) . ?
C23A C29A 1.481(6) . ?
C24A C25A 1.385(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.343(10) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.352(11) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.377(8) . ?
C28A H28A 0.9300 . ?
O4C C29C 1.240(5) . ?
O5C C29C 1.268(5) . ?
O6C H6C 0.8200 . ?
O6C C24C 1.335(6) . ?
C23C C24C 1.389(6) . ?
C23C C28C 1.382(6) . ?
C23C C29C 1.496(4) . ?
C24C C25C 1.396(6) . ?
C25C H25C 0.9300 . ?
C25C C26C 1.357(9) . ?
C26C H26C 0.9300 . ?
C26C C27C 1.374(9) . ?
C27C H27C 0.9300 . ?
C27C C28C 1.395(6) . ?
C28C H28C 0.9300 . ?
O4D C29D 1.245(7) . ?
O5D H5D 0.8200 . ?
O5D C29D 1.225(6) . ?
O6D H6D 0.8200 . ?
O6D C24D 1.299(8) . ?
C23D C24D 1.390(7) . ?
C23D C28D 1.378(7) . ?
C23D C29D 1.482(6) . ?
C24D C25D 1.402(9) . ?
C25D H25D 0.9300 . ?
C25D C26D 1.356(13) . ?
C26D H26D 0.9300 . ?
C26D C27D 1.314(14) . ?
C27D H27D 0.9300 . ?
C27D C28D 1.363(11) . ?
C28D H28D 0.9300 . ?
O4B C29B 1.264(10) . ?
O5B C29B 1.236(11) . ?
O6B H6B 0.8200 . ?
O6B C24B 1.314(10) . ?
C23B C24B 1.383(11) . ?
C23B C28B 1.428(13) . ?
C23B C29B 1.495(12) . ?
C24B C25B 1.371(14) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.397(13) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.426(11) . ?
C27B H27B 0.9300 . ?
C27B C28B 1.394(11) . ?
C28B H28B 0.9300 . ?
O4F C29F 1.26(2) . ?
O5F C29F 1.182(19) . ?
O6F H6F 0.8200 . ?
O6F C24F 1.357(16) . ?
C23F C24F 1.38(2) . ?
C23F C28F 1.39(2) . ?
C23F C29F 1.498(19) . ?
C24F C25F 1.418(19) . ?
C25F H25F 0.9300 . ?
C25F C26F 1.358(19) . ?
C26F H26F 0.9300 . ?
C26F C27F 1.44(2) . ?
C27F H27F 0.9300 . ?
C27F C28F 1.43(2) . ?
C28F H28F 0.9300 . ?
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
Cl1B C4B C5B C6B -178.7(3) . . . . ?
F1B C3B C4B Cl1B 0.3(6) . . . . ?
F1B C3B C4B C5B -179.5(4) . . . . ?
O1B C13B C14B C9B 180.0(3) . . . . ?
O2B C12B C13B O1B -0.3(4) . . . . ?
O2B C12B C13B C14B -179.3(3) . . . . ?
O2B C15B C16B C17C 158.8(4) . . . . ?
O2B C15B C16B C17B -168.4(8) . . . . ?
O3B C20B C21B N4B 51.2(15) . . . . ?
O3B C20C C21C N4B 80(2) . . . . ?
N1B C7B C10B C9B -177.7(3) . . . . ?
N1B C7B C10B C11B 2.1(5) . . . . ?
N2B C7B C10B C9B 2.5(4) . . . . ?
N2B C7B C10B C11B -177.7(3) . . . . ?
N3B C9B C10B C7B -1.4(4) . . . . ?
N3B C9B C10B C11B 178.9(3) . . . . ?
N3B C9B C14B C13B -178.7(3) . . . . ?
N4B C18C C19C O3B -54.3(10) . . . . ?
N4B C18B C19B O3B -63.0(13) . . . . ?
C1B C2B C3B F1B 178.7(4) . . . . ?
C1B C2B C3B C4B -0.2(6) . . . . ?
C2B C1B C6B N1B -176.6(3) . . . . ?
C2B C1B C6B C5B 0.2(5) . . . . ?
C2B C3B C4B Cl1B 179.2(3) . . . . ?
C2B C3B C4B C5B -0.6(6) . . . . ?
C3B C4B C5B C6B 1.1(6) . . . . ?
C4B C5B C6B N1B 176.1(3) . . . . ?
C4B C5B C6B C1B -0.9(5) . . . . ?
C6B N1B C7B N2B -0.5(5) . . . . ?
C6B N1B C7B C10B 179.7(3) . . . . ?
C6B C1B C2B C3B 0.4(6) . . . . ?
C7B N1B C6B C1B -36.1(5) . . . . ?
C7B N1B C6B C5B 146.9(3) . . . . ?
C7B N2B C8B N3B 0.6(6) . . . . ?
C7B C10B C11B C12B -179.0(3) . . . . ?
C8B N2B C7B N1B 178.1(3) . . . . ?
C8B N2B C7B C10B -2.2(5) . . . . ?
C8B N3B C9B C10B -0.1(5) . . . . ?
C8B N3B C9B C14B 179.5(4) . . . . ?
C9B N3B C8B N2B 0.5(6) . . . . ?
C9B C10B C11B C12B 0.8(4) . . . . ?
C10B C9B C14B C13B 0.9(5) . . . . ?
C10B C11B C12B O2B 179.5(3) . . . . ?
C10B C11B C12B C13B -0.9(4) . . . . ?
C11B C12B C13B O1B -179.9(3) . . . . ?
C11B C12B C13B C14B 1.1(5) . . . . ?
C12B O2B C15B C16B -174.5(3) . . . . ?
C12B C13B C14B C9B -1.1(5) . . . . ?
C14B C9B C10B C7B 179.1(3) . . . . ?
C14B C9B C10B C11B -0.7(4) . . . . ?
C15B O2B C12B C11B -4.9(4) . . . . ?
C15B O2B C12B C13B 175.6(3) . . . . ?
C15B C16B C17C N4B 170.0(4) . . . . ?
C15B C16B C17B N4B -154.1(8) . . . . ?
C22B O1B C13B C12B 179.7(3) . . . . ?
C22B O1B C13B C14B -1.4(5) . . . . ?
C17C N4B C18C C19C -172.6(6) . . . . ?
C17C N4B C21B C20B 171.3(8) . . . . ?
C18C N4B C17C C16B -85.1(8) . . . . ?
C18C N4B C21B C20B -51.7(10) . . . . ?
C19C O3B C20B C21B -53.9(15) . . . . ?
C20B O3B C19C C18C 54.5(11) . . . . ?
C21B N4B C17C C16B 51.5(9) . . . . ?
C21B N4B C18C C19C 51.2(9) . . . . ?
C17B N4B C18B C19B 172.2(11) . . . . ?
C17B N4B C21C C20C -173.7(13) . . . . ?
C18B N4B C17B C16B -151.8(13) . . . . ?
C18B N4B C21C C20C -66.6(14) . . . . ?
C19B O3B C20C C21C -80(2) . . . . ?
C20C O3B C19B C18B 71.2(18) . . . . ?
C21C N4B C17B C16B -50.2(15) . . . . ?
C21C N4B C18B C19B 66.3(12) . . . . ?
O1A C13A C14A C9A -179.7(3) . . . . ?
O2A C12A C13A O1A -2.4(5) . . . . ?
O2A C12A C13A C14A 177.9(3) . . . . ?
O2A C15A C16A C17A -178.3(3) . . . . ?
O3A C20A C21A N4A -57.9(5) . . . . ?
N1A C6A C1A C2A -175.8(10) . . . . ?
N1A C6A C5A C4A 173.3(18) . . . . ?
N1A C6A C1C C2C -175.9(7) . . . . ?
N1A C6A C5C C4C 178.1(10) . . . . ?
N1A C7A C10A C9A -179.8(3) . . . . ?
N1A C7A C10A C11A 1.6(5) . . . . ?
N2A C7A C10A C9A 2.4(5) . . . . ?
N2A C7A C10A C11A -176.2(3) . . . . ?
N3A C9A C10A C7A -0.7(4) . . . . ?
N3A C9A C10A C11A 178.0(3) . . . . ?
N3A C9A C14A C13A -177.2(3) . . . . ?
N4A C18A C19A O3A 58.1(5) . . . . ?
C6A N1A C7A N2A 1.3(5) . . . . ?
C6A N1A C7A C10A -176.6(3) . . . . ?
C6A C1A C2A Cl1C -177.1(10) . . . . ?
C6A C1A C2A C3A 3(2) . . . . ?
C6A C1C C2C C3C -1.6(15) . . . . ?
C7A N1A C6A C1A -48.8(10) . . . . ?
C7A N1A C6A C5A 138.7(13) . . . . ?
C7A N1A C6A C1C -37.0(7) . . . . ?
C7A N1A C6A C5C 146.0(9) . . . . ?
C7A N2A C8A N3A 0.0(7) . . . . ?
C7A C10A C11A C12A 176.9(3) . . . . ?
C8A N2A C7A N1A -180.0(4) . . . . ?
C8A N2A C7A C10A -2.1(5) . . . . ?
C8A N3A C9A C10A -1.2(5) . . . . ?
C8A N3A C9A C14A 176.7(4) . . . . ?
C9A N3A C8A N2A 1.7(7) . . . . ?
C9A C10A C11A C12A -1.7(5) . . . . ?
C10A C9A C14A C13A 0.7(5) . . . . ?
C10A C11A C12A O2A -177.0(3) . . . . ?
C10A C11A C12A C13A 2.5(5) . . . . ?
C11A C12A C13A O1A 178.1(3) . . . . ?
C11A C12A C13A C14A -1.7(5) . . . . ?
C12A O2A C15A C16A 166.2(3) . . . . ?
C12A C13A C14A C9A 0.0(5) . . . . ?
C14A C9A C10A C7A -178.6(3) . . . . ?
C14A C9A C10A C11A 0.1(5) . . . . ?
C15A O2A C12A C11A 1.5(5) . . . . ?
C15A O2A C12A C13A -178.1(3) . . . . ?
C15A C16A C17A N4A 152.1(3) . . . . ?
C17A N4A C18A C19A -179.9(4) . . . . ?
C17A N4A C21A C20A 178.2(3) . . . . ?
C18A N4A C17A C16A -175.1(3) . . . . ?
C18A N4A C21A C20A 53.7(4) . . . . ?
C19A O3A C20A C21A 61.3(6) . . . . ?
C20A O3A C19A C18A -61.6(6) . . . . ?
C21A N4A C17A C16A 61.0(4) . . . . ?
C21A N4A C18A C19A -53.7(4) . . . . ?
C22A O1A C13A C12A -175.4(4) . . . . ?
C22A O1A C13A C14A 4.3(6) . . . . ?
Cl1C C2A C3A F1C 1.1(17) . . . . ?
Cl1C C2A C3A C4A -177.7(12) . . . . ?
F1C C3A C4A C5A 174.9(18) . . . . ?
C1A C6A C5A C4A -1(3) . . . . ?
C1A C2A C3A F1C -178.9(12) . . . . ?
C1A C2A C3A C4A 2.3(18) . . . . ?
C2A C3A C4A C5A -6(2) . . . . ?
C3A C4A C5A C6A 6(3) . . . . ?
C5A C6A C1A C2A -3(2) . . . . ?
Cl1A C4C C5C C6A 178.0(11) . . . . ?
F1A C3C C4C Cl1A 0.7(18) . . . . ?
F1A C3C C4C C5C -178.2(13) . . . . ?
C1C C6A C5C C4C 1.3(19) . . . . ?
C1C C2C C3C F1A -179.4(12) . . . . ?
C1C C2C C3C C4C 0.0(18) . . . . ?
C2C C3C C4C Cl1A -178.8(10) . . . . ?
C2C C3C C4C C5C 2.3(19) . . . . ?
C3C C4C C5C C6A -3(2) . . . . ?
C5C C6A C1C C2C 1.0(15) . . . . ?
O6A C24A C25A C26A -178.5(6) . . . . ?
C23A C24A C25A C26A -0.3(10) . . . . ?
C24A C23A C28A C27A -0.6(7) . . . . ?
C24A C23A C29A O4A 162.5(4) . . . . ?
C24A C23A C29A O5A -16.2(6) . . . . ?
C24A C25A C26A C27A 0.6(11) . . . . ?
C25A C26A C27A C28A -1.0(11) . . . . ?
C26A C27A C28A C23A 1.0(10) . . . . ?
C28A C23A C24A O6A 178.4(5) . . . . ?
C28A C23A C24A C25A 0.2(7) . . . . ?
C28A C23A C29A O4A -17.3(6) . . . . ?
C28A C23A C29A O5A 164.0(4) . . . . ?
C29A C23A C24A O6A -1.4(7) . . . . ?
C29A C23A C24A C25A -179.6(5) . . . . ?
C29A C23A C28A C27A 179.2(5) . . . . ?
O6C C24C C25C C26C 179.0(5) . . . . ?
C23C C24C C25C C26C -2.5(7) . . . . ?
C24C C23C C28C C27C 0.2(6) . . . . ?
C24C C23C C29C O4C 174.8(3) . . . . ?
C24C C23C C29C O5C -5.8(5) . . . . ?
C24C C25C C26C C27C 2.0(8) . . . . ?
C25C C26C C27C C28C -0.5(8) . . . . ?
C26C C27C C28C C23C -0.7(7) . . . . ?
C28C C23C C24C O6C 179.8(4) . . . . ?
C28C C23C C24C C25C 1.3(6) . . . . ?
C28C C23C C29C O4C -6.9(5) . . . . ?
C28C C23C C29C O5C 172.5(3) . . . . ?
C29C C23C C24C O6C -1.8(6) . . . . ?
C29C C23C C24C C25C 179.7(4) . . . . ?
C29C C23C C28C C27C -178.1(4) . . . . ?
O6D C24D C25D C26D -177.8(7) . . . . ?
C23D C24D C25D C26D 1.0(8) . . . . ?
C24D C23D C28D C27D 1.4(8) . . . . ?
C24D C23D C29D O4D -0.2(6) . . . . ?
C24D C23D C29D O5D 180.0(4) . . . . ?
C24D C25D C26D C27D 0.9(12) . . . . ?
C25D C26D C27D C28D -1.7(14) . . . . ?
C26D C27D C28D C23D 0.5(12) . . . . ?
C28D C23D C24D O6D 176.6(5) . . . . ?
C28D C23D C24D C25D -2.1(6) . . . . ?
C28D C23D C29D O4D -176.9(5) . . . . ?
C28D C23D C29D O5D 3.3(6) . . . . ?
C29D C23D C24D O6D -0.2(7) . . . . ?
C29D C23D C24D C25D -178.9(4) . . . . ?
C29D C23D C28D C27D 178.1(6) . . . . ?
O6B C24B C25B C26B -177.0(10) . . . . ?
C23B C24B C25B C26B -1.6(19) . . . . ?
C24B C23B C28B C27B -2.4(11) . . . . ?
C24B C23B C29B O4B 179.3(8) . . . . ?
C24B C23B C29B O5B 2.3(14) . . . . ?
C24B C25B C26B C27B -0.8(19) . . . . ?
C25B C26B C27B C28B 1.5(14) . . . . ?
C26B C27B C28B C23B 0.1(11) . . . . ?
C28B C23B C24B O6B 178.5(7) . . . . ?
C28B C23B C24B C25B 3.2(14) . . . . ?
C28B C23B C29B O4B -2.8(12) . . . . ?
C28B C23B C29B O5B -179.8(9) . . . . ?
C29B C23B C24B O6B -3.6(12) . . . . ?
C29B C23B C24B C25B -178.9(11) . . . . ?
C29B C23B C28B C27B 179.7(8) . . . . ?
O6F C24F C25F C26F -177.6(14) . . . . ?
C23F C24F C25F C26F 1.3(19) . . . . ?
C24F C23F C28F C27F 1(2) . . . . ?
C24F C23F C29F O4F -172(2) . . . . ?
C24F C23F C29F O5F 13(3) . . . . ?
C24F C25F C26F C27F -4(2) . . . . ?
C25F C26F C27F C28F 5(3) . . . . ?
C26F C27F C28F C23F -3(3) . . . . ?
C28F C23F C24F O6F 179.0(15) . . . . ?
C28F C23F C24F C25F 0(2) . . . . ?
C28F C23F C29F O4F 10(3) . . . . ?
C28F C23F C29F O5F -165(2) . . . . ?
C29F C23F C24F O6F 1(2) . . . . ?
C29F C23F C24F C25F -178.3(16) . . . . ?
C29F C23F C28F C27F 179.2(17) . . . . ?
