#------------------------------------------------------------------------------
#$Date: 2020-05-28 01:50:47 +0300 (Thu, 28 May 2020) $
#$Revision: 252394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135030.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_4135030
loop_
_publ_author_name
'Liu, Wenqi'
'Stern, Charlotte L.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Suit[4]ane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03408
_journal_year                    2020
_chemical_formula_moiety
'C96 H76 N8, C32 H20 Br2 N4, 8(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C132 H102 Br2 F48 N14 P8'
_chemical_formula_weight         3203.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.600(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.5852(9)
_cell_length_b                   21.9306(5)
_cell_length_c                   21.2989(7)
_cell_measurement_reflns_used    16288
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      32.7330
_cell_measurement_theta_min      2.1550
_cell_volume                     8442.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -48.00   4.00   0.50  178.93    --   24.71 -19.00  60.00  104
  2  ω    -41.00  38.00   0.50  178.93    --   24.71 -54.00 133.00  158
  3  ω      1.00  39.00   0.50  178.93    --   24.71-104.00  45.00   76
  4  ω    -87.00 -50.00   0.50  178.93    --  -25.33-178.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386851000
_diffrn_orient_matrix_UB_12      -0.0031452000
_diffrn_orient_matrix_UB_13      0.0221688000
_diffrn_orient_matrix_UB_21      0.0022938000
_diffrn_orient_matrix_UB_22      0.0309815000
_diffrn_orient_matrix_UB_23      0.0104179000
_diffrn_orient_matrix_UB_31      -0.0058928000
_diffrn_orient_matrix_UB_32      -0.0087393000
_diffrn_orient_matrix_UB_33      0.0289885000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44295
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             3228
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         19562
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_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          0.3196
_refine_ls_wR_factor_ref         0.3448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12728
_reflns_number_total             19562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03408_si_002.cif
_cod_data_source_block           cx1748
_cod_database_code               4135030
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C128H96Br2F48N12P8
_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.
;
_diffrn_oxdiff_digest_frames
;
0130920009b4496aa22408d1c377a0ae5f004125255
;
_diffrn_oxdiff_digest_hkl
;
01da822a5bf8f4ce6dc27cdb73692a0ebcb1c1
;
_reflns_odcompleteness_completeness 93.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P4-F19 \\sim P4-F19A
 with sigma of 0.02
 P4-F23 \\sim P4-F23A
 with sigma of 0.02
 P4-F20 \\sim P4-F20A
 with sigma of 0.02
 P4-F21 \\sim P4-F21A
 with sigma of 0.02
 P2-F9 \\sim P2-F9A
 with sigma of 0.02
 P2-F12 \\sim P2-F12A
 with sigma of 0.02
 P2-F11 \\sim P2-F11A
 with sigma of 0.02
 P2-F10 \\sim P2-F10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F9A \\sim F10 \\sim F10A \\sim F11 \\sim F11A \\sim
F12 \\sim F12A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
4. Others
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F23A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F23)=FVAR(1)
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Fixed Sof: H5A(0.5) H6A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C18(H18A,H18B), C25(H25A,H25B), C42(H42A,H42B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C34(H34), C36(H36), C38(H38),
 C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C47(H47), C48(H48), N5(H5A),
 N6(H6A), C50(H50), C51(H51), C55(H55), C56(H56), C60(H60), C61(H61), C62(H62),
 C63(H63), C64(H64)
5.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_olex2_date_sample_data_collection 2019-12-26
_olex2_date_sample_submission    2019-12-19
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder with Paratone oil'
_olex2_submission_original_sample_id cx1748
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.317
_oxdiff_exptl_absorpt_empirical_full_min 0.730
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N1 N 0.5502(2) 0.37277(14) 0.87394(16) 0.0417(8) Uani 1 1 d . . . . .
N2 N 0.90418(18) 0.63034(17) 0.81064(17) 0.0504(9) Uani 1 1 d . . . . .
N3 N 0.1422(2) 0.55895(18) 0.4401(2) 0.0502(9) Uani 1 1 d . . . . .
N4 N 0.4985(2) 0.81556(14) 0.38377(17) 0.0421(8) Uani 1 1 d . . . . .
C1 C 0.5320(3) 0.31292(17) 0.8954(2) 0.0437(9) Uani 1 1 d . . . . .
H1A H 0.487725 0.316789 0.900352 0.052 Uiso 1 1 calc R . . . .
H1B H 0.572351 0.300035 0.941063 0.052 Uiso 1 1 calc R . . . .
C2 C 0.4964(3) 0.41237(18) 0.8362(2) 0.0450(9) Uani 1 1 d . . . . .
H2 H 0.448967 0.405742 0.829651 0.054 Uiso 1 1 calc R . . . .
C3 C 0.5113(2) 0.46408(17) 0.8064(2) 0.0396(8) Uani 1 1 d . . . . .
H3 H 0.473619 0.491648 0.780092 0.048 Uiso 1 1 calc R . . . .
C4 C 0.5816(2) 0.47416(15) 0.81598(17) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.6376(2) 0.43327(16) 0.85887(18) 0.0377(8) Uani 1 1 d . . . . .
H5 H 0.685958 0.439633 0.867973 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6201(2) 0.38303(17) 0.88774(19) 0.0432(9) Uani 1 1 d . . . . .
H6 H 0.657299 0.356188 0.916995 0.052 Uiso 1 1 calc R . . . .
C7 C 0.5974(2) 0.52407(14) 0.77790(16) 0.0281(7) Uani 1 1 d . . . . .
C8 C 0.5408(2) 0.54608(13) 0.71340(16) 0.0267(6) Uani 1 1 d . . . . .
H8 H 0.492690 0.532327 0.697446 0.032 Uiso 1 1 calc R . . . .
C9 C 0.55486(19) 0.58852(13) 0.67209(15) 0.0249(6) Uani 1 1 d . . . . .
C10 C 0.62787(19) 0.60830(14) 0.69864(15) 0.0280(7) Uani 1 1 d . . . . .
H10 H 0.638702 0.636518 0.672381 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6855(2) 0.58687(14) 0.76383(16) 0.0292(7) Uani 1 1 d . . . . .
C12 C 0.6693(2) 0.54534(14) 0.80327(16) 0.0312(7) Uani 1 1 d . . . . .
H12 H 0.706682 0.531573 0.847007 0.037 Uiso 1 1 calc R . . . .
C13 C 0.7614(2) 0.60503(16) 0.78577(17) 0.0381(8) Uani 1 1 d . . . . .
C14 C 0.7794(2) 0.65914(17) 0.76142(19) 0.0424(9) Uani 1 1 d . . . . .
H14 H 0.742718 0.687870 0.736543 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8506(2) 0.66985(18) 0.7741(2) 0.0467(10) Uani 1 1 d . . . . .
H15 H 0.861145 0.705290 0.756710 0.056 Uiso 1 1 calc R . . . .
C16 C 0.8922(2) 0.5806(2) 0.8408(2) 0.0566(13) Uani 1 1 d . . . . .
H16 H 0.931421 0.555039 0.869196 0.068 Uiso 1 1 calc R . . . .
C17 C 0.8215(2) 0.56741(19) 0.8296(2) 0.0473(10) Uani 1 1 d . . . . .
H17 H 0.813789 0.533372 0.851211 0.057 Uiso 1 1 calc R . . . .
C18 C 0.9770(2) 0.6357(2) 0.8105(2) 0.0608(14) Uani 1 1 d . . . . .
H18A H 1.017352 0.624990 0.857067 0.073 Uiso 1 1 calc R . . . .
H18B H 0.984408 0.677279 0.799629 0.073 Uiso 1 1 calc R . . . .
C19 C 0.9752(2) 0.5927(2) 0.7541(2) 0.0521(11) Uani 1 1 d . . . . .
C20 C 0.9362(2) 0.6109(2) 0.6817(2) 0.0592(12) Uani 1 1 d . . . . .
H20 H 0.917904 0.650368 0.669444 0.071 Uiso 1 1 calc R . . . .
C21 C 0.9259(3) 0.5683(2) 0.6293(3) 0.0599(13) Uani 1 1 d . . . . .
H21 H 0.900097 0.579786 0.581505 0.072 Uiso 1 1 calc R . . . .
C22 C 0.9529(2) 0.5094(3) 0.6463(3) 0.0577(12) Uani 1 1 d . . . . .
C23 C 0.9933(2) 0.4927(3) 0.7176(3) 0.0655(14) Uani 1 1 d . . . . .
H23 H 1.013355 0.453727 0.729902 0.079 Uiso 1 1 calc R . . . .
C24 C 1.0036(2) 0.5351(2) 0.7712(3) 0.0590(12) Uani 1 1 d . . . . .
H24 H 1.030125 0.523792 0.819020 0.071 Uiso 1 1 calc R . . . .
C25 C 0.0646(3) 0.5368(3) 0.4117(3) 0.0680(14) Uani 1 1 d . . . . .
H25A H 0.030560 0.570819 0.392839 0.082 Uiso 1 1 calc R . . . .
H25B H 0.058651 0.518407 0.450127 0.082 Uiso 1 1 calc R . . . .
C26 C 0.1600(2) 0.5939(2) 0.3984(2) 0.0542(11) Uani 1 1 d . . . . .
H26 H 0.123182 0.604839 0.353075 0.065 Uiso 1 1 calc R . . . .
C27 C 0.2303(2) 0.61355(19) 0.4210(2) 0.0435(9) Uani 1 1 d . . . . .
H27 H 0.240836 0.637909 0.391202 0.052 Uiso 1 1 calc R . . . .
C28 C 0.2872(2) 0.59732(16) 0.48880(19) 0.0372(8) Uani 1 1 d . . . . .
C29 C 0.2673(2) 0.5611(2) 0.5314(2) 0.0486(10) Uani 1 1 d . . . . .
H29 H 0.302665 0.550083 0.577340 0.058 Uiso 1 1 calc R . . . .
C30 C 0.1944(3) 0.5417(2) 0.5043(2) 0.0546(11) Uani 1 1 d . . . . .
H30 H 0.181947 0.516221 0.531842 0.066 Uiso 1 1 calc R . . . .
C31 C 0.3640(2) 0.61785(15) 0.51521(16) 0.0301(7) Uani 1 1 d . . . . .
C32 C 0.37979(19) 0.66284(14) 0.47816(15) 0.0285(7) Uani 1 1 d . . . . .
H32 H 0.341690 0.679323 0.436592 0.034 Uiso 1 1 calc R . . . .
C33 C 0.45239(19) 0.68343(14) 0.50293(15) 0.0258(6) Uani 1 1 d . . . . .
C34 C 0.50923(19) 0.65854(13) 0.56551(15) 0.0257(6) Uani 1 1 d . . . . .
H34 H 0.557498 0.672227 0.582321 0.031 Uiso 1 1 calc R . . . .
C35 C 0.49432(18) 0.61284(13) 0.60357(15) 0.0249(6) Uani 1 1 d . . . . .
C36 C 0.42200(19) 0.59297(14) 0.57680(16) 0.0277(6) Uani 1 1 d . . . . .
H36 H 0.411795 0.562040 0.600670 0.033 Uiso 1 1 calc R . . . .
C37 C 0.4692(2) 0.73117(15) 0.46335(16) 0.0321(7) Uani 1 1 d . . . . .
C38 C 0.4136(3) 0.7682(2) 0.4120(2) 0.0542(12) Uani 1 1 d . . . . .
H38 H 0.365146 0.764432 0.403664 0.065 Uiso 1 1 calc R . . . .
C39 C 0.4303(3) 0.8099(2) 0.3741(3) 0.0609(13) Uani 1 1 d . . . . .
H39 H 0.393028 0.834665 0.340911 0.073 Uiso 1 1 calc R . . . .
C40 C 0.5537(2) 0.78490(18) 0.43526(18) 0.0426(9) Uani 1 1 d . . . . .
H40 H 0.602041 0.791967 0.444646 0.051 Uiso 1 1 calc R . . . .
C41 C 0.5395(2) 0.74246(17) 0.47506(17) 0.0377(8) Uani 1 1 d . . . . .
H41 H 0.578794 0.720969 0.510739 0.045 Uiso 1 1 calc R . . . .
C42 C 0.5118(3) 0.85428(17) 0.3332(2) 0.0447(9) Uani 1 1 d . . . . .
H42A H 0.561400 0.871162 0.357263 0.054 Uiso 1 1 calc R . . . .
H42B H 0.476702 0.887718 0.315737 0.054 Uiso 1 1 calc R . . . .
C43 C 0.5025(2) 0.81427(17) 0.27147(19) 0.0398(9) Uani 1 1 d . . . . .
C44 C 0.4317(2) 0.80789(18) 0.2119(2) 0.0435(9) Uani 1 1 d . . . . .
H44 H 0.391940 0.830359 0.208679 0.052 Uiso 1 1 calc R . . . .
C45 C 0.4223(2) 0.76722(17) 0.15767(19) 0.0411(9) Uani 1 1 d . . . . .
H45 H 0.375748 0.762991 0.118064 0.049 Uiso 1 1 calc R . . . .
C46 C 0.4802(2) 0.73338(17) 0.16149(18) 0.0389(8) Uani 1 1 d . . . . .
C47 C 0.5515(2) 0.74097(19) 0.2206(2) 0.0437(9) Uani 1 1 d . . . . .
H47 H 0.591511 0.719219 0.223143 0.052 Uiso 1 1 calc R . . . .
C48 C 0.5613(2) 0.78092(18) 0.27440(19) 0.0433(9) Uani 1 1 d . . . . .
H48 H 0.608170 0.785645 0.313442 0.052 Uiso 1 1 calc R . . . .
Br1 Br 0.73282(4) 0.42246(3) 0.73910(3) 0.0828(3) Uani 1 1 d . . . . .
N5 N 0.5141(2) 0.44146(17) 0.58090(17) 0.0505(10) Uani 1 1 d . . . . .
H5A H 0.507988 0.467888 0.548680 0.061 Uiso 0.5 1 calc R . P . .
N6 N 0.6128(2) 0.51953(18) 0.55233(17) 0.0540(10) Uani 1 1 d . . . . .
H6A H 0.566140 0.511939 0.530973 0.065 Uiso 0.5 1 calc R . P . .
C49 C 0.4610(3) 0.4085(2) 0.5843(2) 0.0609(15) Uani 1 1 d . . . . .
C50 C 0.4946(3) 0.3687(2) 0.6473(2) 0.0642(15) Uani 1 1 d . . . . .
H50 H 0.469928 0.341560 0.662047 0.077 Uiso 1 1 calc R . . . .
C51 C 0.5668(3) 0.3789(2) 0.6790(2) 0.0622(14) Uani 1 1 d . . . . .
H51 H 0.601989 0.359506 0.720045 0.075 Uiso 1 1 calc R . . . .
C52 C 0.5816(3) 0.42476(19) 0.6398(2) 0.0536(12) Uani 1 1 d . . . . .
C53 C 0.6492(3) 0.4505(2) 0.6556(2) 0.0570(13) Uani 1 1 d . . . . .
C54 C 0.6649(3) 0.4948(2) 0.6156(2) 0.0566(13) Uani 1 1 d . . . . .
C55 C 0.7357(3) 0.5190(3) 0.6338(2) 0.0678(15) Uani 1 1 d . . . . .
H55 H 0.779841 0.509580 0.674398 0.081 Uiso 1 1 calc R . . . .
C56 C 0.7272(3) 0.5586(3) 0.5807(3) 0.0649(14) Uani 1 1 d . . . . .
H56 H 0.763786 0.581256 0.577655 0.078 Uiso 1 1 calc R . . . .
C57 C 0.6483(3) 0.5577(2) 0.5300(2) 0.0549(12) Uani 1 1 d . . . . .
C58 C 0.6172(3) 0.5921(2) 0.4659(2) 0.0541(12) Uani 1 1 d . . . . .
C59 C 0.6652(3) 0.6285(2) 0.4495(3) 0.0638(14) Uani 1 1 d . . . . .
C60 C 0.7062(4) 0.6780(3) 0.4919(4) 0.0851(19) Uani 1 1 d . . . . .
H60 H 0.702411 0.687521 0.532574 0.102 Uiso 1 1 calc R . . . .
C61 C 0.7515(4) 0.7124(4) 0.4759(5) 0.103(2) Uani 1 1 d . . . . .
H61 H 0.779455 0.744268 0.505239 0.124 Uiso 1 1 calc R . . . .
C62 C 0.7539(4) 0.6968(4) 0.4098(5) 0.108(3) Uani 1 1 d . . . . .
H62 H 0.782861 0.719829 0.396048 0.129 Uiso 1 1 calc R . . . .
C63 C 0.7153(4) 0.6504(3) 0.3698(4) 0.0867(18) Uani 1 1 d . . . . .
H63 H 0.718352 0.641048 0.328658 0.104 Uiso 1 1 calc R . . . .
C64 C 0.6713(3) 0.6160(3) 0.3870(3) 0.0731(16) Uani 1 1 d . . . . .
H64 H 0.644681 0.583738 0.357572 0.088 Uiso 1 1 calc R . . . .
P1 P 0.31150(6) 0.53623(6) 0.74046(6) 0.0473(3) Uani 1 1 d . . . . .
F1 F 0.24440(16) 0.52376(17) 0.66397(14) 0.0726(9) Uani 1 1 d . . . . .
F2 F 0.38172(16) 0.54868(15) 0.81811(13) 0.0651(8) Uani 1 1 d . . . . .
F3 F 0.33220(17) 0.46622(13) 0.75068(16) 0.0622(7) Uani 1 1 d . . . . .
F4 F 0.25853(18) 0.52707(16) 0.77532(16) 0.0729(9) Uani 1 1 d . . . . .
F5 F 0.29593(17) 0.60791(14) 0.73414(18) 0.0724(8) Uani 1 1 d . . . . .
F6 F 0.36617(14) 0.54667(12) 0.70585(12) 0.0492(6) Uani 1 1 d . . . . .
P2 P 0.86759(11) 0.43400(9) 0.98389(8) 0.1073(8) Uani 1 1 d D . . . .
F7 F 0.8084(2) 0.48845(16) 0.95829(16) 0.1073(15) Uani 1 1 d . U . . .
F8 F 0.9253(2) 0.3786(2) 1.0081(2) 0.134(2) Uani 1 1 d . U . . .
F9 F 0.8559(4) 0.4157(4) 1.0482(4) 0.108(3) Uani 0.613(7) 1 d D U P A 1
F9A F 0.7981(6) 0.3965(5) 0.9854(8) 0.116(5) Uani 0.387(7) 1 d D U P A 2
F10 F 0.8070(4) 0.3871(3) 0.9324(5) 0.123(4) Uani 0.613(7) 1 d D U P A 1
F10A F 0.8262(8) 0.4278(5) 0.9076(5) 0.107(4) Uani 0.387(7) 1 d D U P A 2
F11 F 0.8908(6) 0.4482(4) 0.9226(4) 0.119(3) Uani 0.613(7) 1 d D U P A 1
F11A F 0.9071(7) 0.4984(6) 0.9972(8) 0.120(4) Uani 0.387(7) 1 d D U P A 2
F12 F 0.9354(4) 0.4748(3) 1.0371(4) 0.103(2) Uani 0.613(7) 1 d D U P A 1
F12A F 0.8795(9) 0.4580(8) 1.0658(5) 0.166(6) Uani 0.387(7) 1 d D U P A 2
P3 P 1.00050(12) 0.80303(8) 0.72287(9) 0.0948(7) Uani 1 1 d . . . . .
F13 F 0.9900(4) 0.7859(3) 0.6512(3) 0.190(3) Uani 1 1 d . . . . .
F14 F 1.0080(2) 0.8282(3) 0.7947(2) 0.1222(16) Uani 1 1 d . . . . .
F15 F 1.0521(3) 0.7496(2) 0.7635(4) 0.150(2) Uani 1 1 d . . . . .
F16 F 0.9333(3) 0.7641(2) 0.7091(4) 0.159(2) Uani 1 1 d . . . . .
F17 F 0.9448(3) 0.8619(2) 0.6888(3) 0.159(3) Uani 1 1 d . . . . .
F18 F 1.0717(3) 0.8440(2) 0.7424(3) 0.1413(19) Uani 1 1 d . . . . .
P4 P 0.70555(7) 0.81262(5) 0.64988(6) 0.0461(3) Uani 1 1 d D . . . .
F19 F 0.6801(6) 0.8216(4) 0.5702(3) 0.067(3) Uani 0.615(14) 1 d D . P B 1
F19A F 0.7060(10) 0.8009(9) 0.5776(8) 0.085(6) Uani 0.385(14) 1 d D . P B 2
F20 F 0.7404(5) 0.7981(2) 0.7354(2) 0.074(3) Uani 0.615(14) 1 d D . P B 1
F20A F 0.6864(10) 0.8277(10) 0.7144(7) 0.131(9) Uani 0.385(14) 1 d D . P B 2
F21 F 0.6470(5) 0.8520(2) 0.6536(6) 0.096(4) Uani 0.615(14) 1 d D . P B 1
F21A F 0.6189(5) 0.8382(4) 0.5970(9) 0.104(5) Uani 0.385(14) 1 d D . P B 2
F22 F 0.65958(15) 0.75069(11) 0.63709(12) 0.0528(6) Uani 1 1 d . . . . .
F23 F 0.7728(4) 0.7693(3) 0.6529(4) 0.068(2) Uani 0.615(14) 1 d D . P B 1
F23A F 0.7795(5) 0.7882(4) 0.6970(9) 0.094(7) Uani 0.385(14) 1 d D . P B 2
F24 F 0.7504(3) 0.87451(14) 0.66354(19) 0.0967(13) Uani 1 1 d . . . . .
N1S N 0.9059(3) 0.5564(3) 0.4464(3) 0.0921(17) Uani 1 1 d . . . . .
C1S C 0.8861(3) 0.5746(3) 0.3908(4) 0.084(2) Uani 1 1 d . . . . .
C2S C 0.8565(4) 0.5893(4) 0.3163(4) 0.098(2) Uani 1 1 d . . . . .
H2SA H 0.804080 0.595391 0.295276 0.147 Uiso 1 1 calc GR . . . .
H2SB H 0.866346 0.556365 0.292286 0.147 Uiso 1 1 calc GR . . . .
H2SC H 0.879427 0.625857 0.311546 0.147 Uiso 1 1 calc GR . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.1245
1 -1 -1 0.0860
0 -1 1 0.1993
0 1 -1 0.1764
-1 0 0 0.0462
1 0 0 0.0481
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
C2 N1 C1 119.9(4) . . ?
C2 N1 C6 121.1(3) . . ?
C6 N1 C1 118.7(3) . . ?
C15 N2 C16 121.3(4) . . ?
C15 N2 C18 119.8(4) . . ?
C16 N2 C18 118.3(4) . . ?
C26 N3 C25 119.7(4) . . ?
C30 N3 C25 120.3(4) . . ?
C30 N3 C26 119.9(4) . . ?
C39 N4 C40 120.4(3) . . ?
C39 N4 C42 119.2(4) . . ?
C40 N4 C42 120.3(4) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C46 108.3(3) . 3_666 ?
H1A C1 H1B 108.4 . . ?
C46 C1 H1A 110.0 3_666 . ?
C46 C1 H1B 110.0 3_666 . ?
N1 C2 H2 119.9 . . ?
N1 C2 C3 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C7 121.7(3) . . ?
C5 C4 C7 120.0(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(4) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 120.9(4) . . ?
N1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C4 119.6(3) . . ?
C12 C7 C4 120.3(3) . . ?
C12 C7 C8 119.9(3) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C35 121.6(3) . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C35 121.2(3) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.1(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C13 119.6(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C13 121.3(3) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C11 122.8(3) . . ?
C17 C13 C11 121.4(3) . . ?
C17 C13 C14 115.7(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
N2 C15 C14 120.8(4) . . ?
N2 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N2 C16 H16 119.9 . . ?
N2 C16 C17 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C13 C17 H17 119.7 . . ?
C16 C17 C13 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
N2 C18 H18A 110.1 . . ?
N2 C18 H18B 110.1 . . ?
N2 C18 C19 107.9(3) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
C20 C19 C18 118.3(4) . . ?
C24 C19 C18 121.3(4) . . ?
C24 C19 C20 120.0(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.3(5) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(4) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 C25 120.5(4) . 3_666 ?
C23 C22 C25 120.3(5) . 3_666 ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(5) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 121.1(4) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N3 C25 C22 109.9(4) . 3_666 ?
N3 C25 H25A 109.7 . . ?
N3 C25 H25B 109.7 . . ?
C22 C25 H25A 109.7 3_666 . ?
C22 C25 H25B 109.7 3_666 . ?
H25A C25 H25B 108.2 . . ?
N3 C26 H26 119.1 . . ?
N3 C26 C27 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 116.8(4) . . ?
C27 C28 C31 122.0(3) . . ?
C29 C28 C31 121.2(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
N3 C30 C29 121.3(4) . . ?
N3 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C28 119.9(3) . . ?
C36 C31 C28 121.3(3) . . ?
C36 C31 C32 118.8(3) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C37 120.6(3) . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 C37 120.1(3) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C9 120.4(3) . . ?
C36 C35 C9 121.3(3) . . ?
C36 C35 C34 118.2(3) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 C31 122.1(3) . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C33 121.8(3) . . ?
C41 C37 C33 122.5(3) . . ?
C41 C37 C38 115.7(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
N4 C39 C38 121.2(4) . . ?
N4 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
N4 C40 H40 119.9 . . ?
N4 C40 C41 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C37 C41 C40 121.7(4) . . ?
C37 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
N4 C42 H42A 110.1 . . ?
N4 C42 H42B 110.1 . . ?
N4 C42 C43 107.8(3) . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
C44 C43 C42 119.1(4) . . ?
C48 C43 C42 121.3(4) . . ?
C48 C43 C44 119.4(4) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.9(4) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(4) . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C1 120.7(4) . 3_666 ?
C45 C46 C47 119.4(4) . . ?
C47 C46 C1 119.8(4) . 3_666 ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47 120.3 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.3(4) . . ?
C47 C48 H48 119.3 . . ?
C49 N5 H5A 126.4 . . ?
C49 N5 C52 107.2(4) . . ?
C52 N5 H5A 126.4 . . ?
C54 N6 H6A 126.4 . . ?
C57 N6 H6A 126.4 . . ?
C57 N6 C54 107.1(4) . . ?
N5 C49 C50 109.3(4) . . ?
N5 C49 C58 127.8(5) . 3_666 ?
C58 C49 C50 122.9(6) 3_666 . ?
C49 C50 H50 126.6 . . ?
C51 C50 C49 106.8(5) . . ?
C51 C50 H50 126.6 . . ?
C50 C51 H51 125.6 . . ?
C50 C51 C52 108.8(4) . . ?
C52 C51 H51 125.6 . . ?
N5 C52 C51 108.0(5) . . ?
C53 C52 N5 124.1(5) . . ?
C53 C52 C51 127.9(4) . . ?
C52 C53 Br1 116.9(4) . . ?
C52 C53 C54 128.3(4) . . ?
C54 C53 Br1 114.7(4) . . ?
N6 C54 C53 124.2(5) . . ?
N6 C54 C55 109.8(5) . . ?
C55 C54 C53 126.0(4) . . ?
C54 C55 H55 126.2 . . ?
C56 C55 C54 107.7(5) . . ?
C56 C55 H55 126.2 . . ?
C55 C56 H56 127.5 . . ?
C55 C56 C57 105.0(6) . . ?
C57 C56 H56 127.5 . . ?
N6 C57 C56 110.4(5) . . ?
N6 C57 C58 127.2(4) . . ?
C58 C57 C56 122.4(6) . . ?
C57 C58 C49 122.6(5) . 3_666 ?
C57 C58 C59 119.0(4) . . ?
C59 C58 C49 118.4(5) . 3_666 ?
C60 C59 C58 122.9(5) . . ?
C60 C59 C64 117.2(6) . . ?
C64 C59 C58 119.9(5) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 C59 122.6(7) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 H61 121.7 . . ?
C60 C61 C62 116.7(7) . . ?
C62 C61 H61 121.7 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(8) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.7(8) . . ?
C64 C63 H63 119.1 . . ?
C59 C64 H64 119.5 . . ?
C63 C64 C59 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
F1 P1 F2 178.57(17) . . ?
F1 P1 F3 91.08(19) . . ?
F1 P1 F4 90.17(17) . . ?
F1 P1 F5 92.44(19) . . ?
F1 P1 F6 90.59(14) . . ?
F2 P1 F6 88.06(14) . . ?
F3 P1 F2 88.46(17) . . ?
F3 P1 F4 90.73(18) . . ?
F3 P1 F5 176.27(19) . . ?
F3 P1 F6 89.99(15) . . ?
F4 P1 F2 91.18(16) . . ?
F4 P1 F6 178.94(18) . . ?
F5 P1 F2 87.99(18) . . ?
F5 P1 F4 90.50(18) . . ?
F5 P1 F6 88.72(16) . . ?
F7 P2 F9A 81.6(4) . . ?
F7 P2 F11 93.0(3) . . ?
F7 P2 F12A 80.4(5) . . ?
F8 P2 F7 178.7(3) . . ?
F8 P2 F9A 97.5(5) . . ?
F8 P2 F11 86.9(3) . . ?
F8 P2 F12A 100.5(5) . . ?
F9 P2 F7 94.6(4) . . ?
F9 P2 F8 85.6(4) . . ?
F9 P2 F10 92.2(6) . . ?
F9 P2 F11 172.0(4) . . ?
F9 P2 F12 88.3(4) . . ?
F9A P2 F12A 80.7(8) . . ?
F10 P2 F7 91.7(3) . . ?
F10 P2 F8 87.0(3) . . ?
F10 P2 F11 90.3(6) . . ?
F10 P2 F12 173.1(4) . . ?
F10A P2 F7 75.1(6) . . ?
F10A P2 F8 103.9(6) . . ?
F10A P2 F9A 85.7(8) . . ?
F10A P2 F11A 105.2(7) . . ?
F10A P2 F12A 153.4(8) . . ?
F11A P2 F7 68.8(6) . . ?
F11A P2 F8 112.3(6) . . ?
F11A P2 F9A 144.0(8) . . ?
F11A P2 F12A 74.6(8) . . ?
F12 P2 F7 95.0(3) . . ?
F12 P2 F8 86.3(4) . . ?
F12 P2 F11 88.2(5) . . ?
F13 P3 F14 173.7(4) . . ?
F13 P3 F15 96.1(4) . . ?
F13 P3 F16 89.3(4) . . ?
F13 P3 F17 91.0(4) . . ?
F13 P3 F18 94.3(4) . . ?
F14 P3 F17 82.9(3) . . ?
F14 P3 F18 84.2(3) . . ?
F15 P3 F14 90.0(3) . . ?
F15 P3 F17 172.7(4) . . ?
F15 P3 F18 88.9(3) . . ?
F16 P3 F14 92.3(4) . . ?
F16 P3 F15 90.0(3) . . ?
F16 P3 F17 88.7(3) . . ?
F16 P3 F18 176.4(4) . . ?
F18 P3 F17 91.9(3) . . ?
F19 P4 F20 173.4(5) . . ?
F19 P4 F22 93.4(4) . . ?
F19 P4 F23 87.3(4) . . ?
F19 P4 F24 87.3(4) . . ?
F19A P4 F20A 167.9(9) . . ?
F19A P4 F21A 84.3(8) . . ?
F19A P4 F22 88.5(6) . . ?
F19A P4 F24 92.5(6) . . ?
F20 P4 F23 86.1(4) . . ?
F20A P4 F21A 83.8(9) . . ?
F21 P4 F19 97.2(5) . . ?
F21 P4 F20 89.3(5) . . ?
F21 P4 F22 94.2(3) . . ?
F21 P4 F23 175.4(5) . . ?
F21 P4 F24 84.9(3) . . ?
F22 P4 F20 86.1(2) . . ?
F22 P4 F20A 87.4(5) . . ?
F22 P4 F21A 79.6(4) . . ?
F22 P4 F23 86.3(3) . . ?
F23A P4 F19A 96.9(10) . . ?
F23A P4 F20A 95.0(9) . . ?
F23A P4 F21A 177.4(6) . . ?
F23A P4 F22 98.1(3) . . ?
F23A P4 F24 82.2(3) . . ?
F24 P4 F20 93.2(3) . . ?
F24 P4 F20A 91.5(5) . . ?
F24 P4 F21A 100.0(4) . . ?
F24 P4 F22 178.8(2) . . ?
F24 P4 F23 94.6(3) . . ?
N1S C1S C2S 171.8(9) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
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
N1 C1 1.496(4) . ?
N1 C2 1.332(5) . ?
N1 C6 1.342(6) . ?
N2 C15 1.324(5) . ?
N2 C16 1.347(5) . ?
N2 C18 1.506(6) . ?
N3 C25 1.493(6) . ?
N3 C26 1.349(6) . ?
N3 C30 1.328(6) . ?
N4 C39 1.324(6) . ?
N4 C40 1.324(5) . ?
N4 C42 1.497(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C46 1.508(6) 3_666 ?
C2 H2 0.9300 . ?
C2 C3 1.403(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(6) . ?
C4 C5 1.399(5) . ?
C4 C7 1.488(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(4) . ?
C7 C12 1.390(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(4) . ?
C9 C10 1.398(5) . ?
C9 C35 1.492(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(4) . ?
C11 C12 1.384(5) . ?
C11 C13 1.456(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.414(5) . ?
C13 C17 1.406(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.513(8) . ?
C19 C20 1.413(6) . ?
C19 C24 1.365(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(7) . ?
C22 C23 1.387(7) . ?
C22 C25 1.501(8) 3_666 ?
C23 H23 0.9300 . ?
C23 C24 1.409(8) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C26 C27 1.359(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.401(5) . ?
C28 C29 1.406(6) . ?
C28 C31 1.473(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(5) . ?
C31 C36 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(5) . ?
C33 C34 1.397(4) . ?
C33 C37 1.485(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.412(4) . ?
C35 C36 1.385(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.402(5) . ?
C37 C41 1.370(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.367(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.381(5) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.514(6) . ?
C43 C44 1.408(6) . ?
C43 C48 1.390(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(6) . ?
C46 C47 1.414(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.379(6) . ?
C48 H48 0.9300 . ?
Br1 C53 1.890(4) . ?
N5 H5A 0.8600 . ?
N5 C49 1.342(7) . ?
N5 C52 1.403(6) . ?
N6 H6A 0.8600 . ?
N6 C54 1.370(5) . ?
N6 C57 1.339(7) . ?
C49 C50 1.466(6) . ?
C49 C58 1.444(7) 3_666 ?
C50 H50 0.9300 . ?
C50 C51 1.324(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.431(8) . ?
C52 C53 1.385(8) . ?
C53 C54 1.428(8) . ?
C54 C55 1.419(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.370(8) . ?
C56 H56 0.9300 . ?
C56 C57 1.458(7) . ?
C57 C58 1.415(7) . ?
C58 C59 1.440(8) . ?
C59 C60 1.405(8) . ?
C59 C64 1.420(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.364(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.473(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.320(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.359(9) . ?
C64 H64 0.9300 . ?
P1 F1 1.576(3) . ?
P1 F2 1.616(3) . ?
P1 F3 1.580(3) . ?
P1 F4 1.599(3) . ?
P1 F5 1.597(3) . ?
P1 F6 1.630(3) . ?
P2 F7 1.603(5) . ?
P2 F8 1.603(6) . ?
P2 F9 1.553(7) . ?
P2 F9A 1.664(10) . ?
P2 F10 1.584(6) . ?
P2 F10A 1.434(9) . ?
P2 F11 1.620(7) . ?
P2 F11A 1.586(11) . ?
P2 F12 1.588(6) . ?
P2 F12A 1.724(14) . ?
P3 F13 1.483(6) . ?
P3 F14 1.564(6) . ?
P3 F15 1.540(5) . ?
P3 F16 1.529(5) . ?
P3 F17 1.647(6) . ?
P3 F18 1.596(5) . ?
P4 F19 1.530(6) . ?
P4 F19A 1.565(11) . ?
P4 F20 1.637(5) . ?
P4 F20A 1.635(10) . ?
P4 F21 1.516(5) . ?
P4 F21A 1.685(9) . ?
P4 F22 1.602(2) . ?
P4 F23 1.656(6) . ?
P4 F23A 1.467(8) . ?
P4 F24 1.589(3) . ?
N1S C1S 1.126(8) . ?
C1S C2S 1.438(9) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
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
N1 C2 C3 C4 0.0(6) . . . . ?
N2 C16 C17 C13 1.1(7) . . . . ?
N2 C18 C19 C20 78.5(5) . . . . ?
N2 C18 C19 C24 -94.7(5) . . . . ?
N3 C26 C27 C28 0.6(7) . . . . ?
N4 C40 C41 C37 -0.6(6) . . . . ?
N4 C42 C43 C44 88.4(4) . . . . ?
N4 C42 C43 C48 -87.6(4) . . . . ?
C1 N1 C2 C3 -170.0(3) . . . . ?
C1 N1 C6 C5 169.5(3) . . . . ?
C1 C46 C47 C48 -176.4(3) 3_666 . . . ?
C2 N1 C1 C46 91.9(4) . . . 3_666 ?
C2 N1 C6 C5 -4.5(6) . . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C2 C3 C4 C7 172.3(3) . . . . ?
C3 C4 C5 C6 2.5(5) . . . . ?
C3 C4 C7 C8 -24.7(5) . . . . ?
C3 C4 C7 C12 160.4(3) . . . . ?
C4 C5 C6 N1 1.2(6) . . . . ?
C4 C7 C8 C9 -173.3(3) . . . . ?
C4 C7 C12 C11 172.8(3) . . . . ?
C5 C4 C7 C8 150.6(3) . . . . ?
C5 C4 C7 C12 -24.2(5) . . . . ?
C6 N1 C1 C46 -82.2(4) . . . 3_666 ?
C6 N1 C2 C3 3.9(6) . . . . ?
C7 C4 C5 C6 -173.0(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C35 -179.1(3) . . . . ?
C8 C7 C12 C11 -2.0(5) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C8 C9 C35 C34 175.7(3) . . . . ?
C8 C9 C35 C36 -2.1(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C9 C10 C11 C13 174.7(3) . . . . ?
C9 C35 C36 C31 176.0(3) . . . . ?
C10 C9 C35 C34 -2.7(4) . . . . ?
C10 C9 C35 C36 179.5(3) . . . . ?
C10 C11 C12 C7 1.6(5) . . . . ?
C10 C11 C13 C14 24.6(5) . . . . ?
C10 C11 C13 C17 -151.5(4) . . . . ?
C11 C13 C14 C15 -169.5(4) . . . . ?
C11 C13 C17 C16 169.8(4) . . . . ?
C12 C7 C8 C9 1.6(5) . . . . ?
C12 C11 C13 C14 -160.1(3) . . . . ?
C12 C11 C13 C17 23.8(5) . . . . ?
C13 C11 C12 C7 -173.7(3) . . . . ?
C13 C14 C15 N2 -1.4(6) . . . . ?
C14 C13 C17 C16 -6.6(6) . . . . ?
C15 N2 C16 C17 4.8(7) . . . . ?
C15 N2 C18 C19 -96.4(5) . . . . ?
C16 N2 C15 C14 -4.6(7) . . . . ?
C16 N2 C18 C19 75.3(5) . . . . ?
C17 C13 C14 C15 6.8(6) . . . . ?
C18 N2 C15 C14 166.8(4) . . . . ?
C18 N2 C16 C17 -166.8(4) . . . . ?
C18 C19 C20 C21 -171.3(4) . . . . ?
C18 C19 C24 C23 171.6(4) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C19 C24 C23 -1.4(7) . . . . ?
C20 C21 C22 C23 -1.9(7) . . . . ?
C20 C21 C22 C25 175.0(5) . . . 3_666 ?
C21 C22 C23 C24 2.4(7) . . . . ?
C22 C23 C24 C19 -0.8(7) . . . . ?
C24 C19 C20 C21 1.9(7) . . . . ?
C25 N3 C26 C27 -177.8(5) . . . . ?
C25 N3 C30 C29 179.0(5) . . . . ?
C25 C22 C23 C24 -174.5(5) 3_666 . . . ?
C26 N3 C25 C22 69.0(6) . . . 3_666 ?
C26 N3 C30 C29 2.7(8) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C26 C27 C28 C31 -179.8(4) . . . . ?
C27 C28 C29 C30 1.9(7) . . . . ?
C27 C28 C31 C32 11.2(5) . . . . ?
C27 C28 C31 C36 -168.5(3) . . . . ?
C28 C29 C30 N3 -2.9(8) . . . . ?
C28 C31 C32 C33 179.2(3) . . . . ?
C28 C31 C36 C35 -178.2(3) . . . . ?
C29 C28 C31 C32 -167.8(4) . . . . ?
C29 C28 C31 C36 12.5(5) . . . . ?
C30 N3 C25 C22 -107.3(5) . . . 3_666 ?
C30 N3 C26 C27 -1.5(8) . . . . ?
C31 C28 C29 C30 -179.0(4) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C31 C32 C33 C37 179.8(3) . . . . ?
C32 C31 C36 C35 2.1(5) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C37 C38 16.7(5) . . . . ?
C32 C33 C37 C41 -164.1(3) . . . . ?
C33 C34 C35 C9 -177.3(3) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C33 C37 C38 C39 -177.0(4) . . . . ?
C33 C37 C41 C40 176.7(3) . . . . ?
C34 C33 C37 C38 -163.3(3) . . . . ?
C34 C33 C37 C41 15.8(5) . . . . ?
C34 C35 C36 C31 -1.9(5) . . . . ?
C35 C9 C10 C11 178.7(3) . . . . ?
C36 C31 C32 C33 -1.0(5) . . . . ?
C37 C33 C34 C35 -179.6(3) . . . . ?
C37 C38 C39 N4 1.3(8) . . . . ?
C38 C37 C41 C40 -4.1(5) . . . . ?
C39 N4 C40 C41 6.0(6) . . . . ?
C39 N4 C42 C43 -88.4(5) . . . . ?
C40 N4 C39 C38 -6.3(7) . . . . ?
C40 N4 C42 C43 88.1(4) . . . . ?
C41 C37 C38 C39 3.8(6) . . . . ?
C42 N4 C39 C38 170.2(4) . . . . ?
C42 N4 C40 C41 -170.5(4) . . . . ?
C42 C43 C44 C45 -175.0(3) . . . . ?
C42 C43 C48 C47 175.0(3) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C43 C48 C47 -1.0(5) . . . . ?
C44 C45 C46 C1 176.4(3) . . . 3_666 ?
C44 C45 C46 C47 -1.9(5) . . . . ?
C45 C46 C47 C48 1.9(5) . . . . ?
C46 C47 C48 C43 -0.5(5) . . . . ?
C48 C43 C44 C45 1.1(5) . . . . ?
Br1 C53 C54 N6 177.7(3) . . . . ?
Br1 C53 C54 C55 -0.9(5) . . . . ?
N5 C49 C50 C51 -0.5(5) . . . . ?
N5 C52 C53 Br1 178.4(3) . . . . ?
N5 C52 C53 C54 -3.7(7) . . . . ?
N6 C54 C55 C56 -0.5(5) . . . . ?
N6 C57 C58 C49 2.2(6) . . . 3_666 ?
N6 C57 C58 C59 -176.9(4) . . . . ?
C49 N5 C52 C51 0.7(4) . . . . ?
C49 N5 C52 C53 -178.0(4) . . . . ?
C49 C50 C51 C52 1.0(5) . . . . ?
C49 C58 C59 C60 117.3(5) 3_666 . . . ?
C49 C58 C59 C64 -61.2(6) 3_666 . . . ?
C50 C51 C52 N5 -1.1(5) . . . . ?
C50 C51 C52 C53 177.6(4) . . . . ?
C51 C52 C53 Br1 -0.1(6) . . . . ?
C51 C52 C53 C54 177.8(4) . . . . ?
C52 N5 C49 C50 -0.1(4) . . . . ?
C52 N5 C49 C58 -177.4(4) . . . 3_666 ?
C52 C53 C54 N6 -0.3(7) . . . . ?
C52 C53 C54 C55 -178.9(4) . . . . ?
C53 C54 C55 C56 178.2(4) . . . . ?
C54 N6 C57 C56 -0.3(4) . . . . ?
C54 N6 C57 C58 178.0(4) . . . . ?
C54 C55 C56 C57 0.4(5) . . . . ?
C55 C56 C57 N6 -0.1(5) . . . . ?
C55 C56 C57 C58 -178.4(4) . . . . ?
C56 C57 C58 C49 -179.7(4) . . . 3_666 ?
C56 C57 C58 C59 1.1(6) . . . . ?
C57 N6 C54 C53 -178.3(4) . . . . ?
C57 N6 C54 C55 0.5(4) . . . . ?
C57 C58 C59 C60 -63.5(6) . . . . ?
C57 C58 C59 C64 118.0(5) . . . . ?
C58 C49 C50 C51 176.9(4) 3_666 . . . ?
C58 C59 C60 C61 -179.8(6) . . . . ?
C58 C59 C64 C63 178.9(5) . . . . ?
C59 C60 C61 C62 1.9(10) . . . . ?
C60 C59 C64 C63 0.3(8) . . . . ?
C60 C61 C62 C63 -1.8(11) . . . . ?
C61 C62 C63 C64 1.0(11) . . . . ?
C62 C63 C64 C59 -0.3(9) . . . . ?
C64 C59 C60 C61 -1.2(9) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 0.9999 0.9999 -0.0197 0.0391 0.0261
0.9999 -0.9999 -0.9999 0.0197 -0.0391 -0.0261
0.0000 -1.0000 1.0000 0.0253 -0.0206 0.0377
-0.0000 1.0000 -1.0000 -0.0253 0.0206 -0.0377
-0.9999 -0.0000 -0.0000 -0.0387 -0.0023 0.0059
0.9999 0.0000 0.0000 0.0387 0.0023 -0.0059
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.745 -0.679 -0.847 2525.5 463.6 ?
