#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:58:22 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280218 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062050.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_7062050
loop_
_publ_author_name
'Kazem-Rostami, Masoud'
_publ_section_title
;
 A nitrogen-based chiral catenane for enantioenriching photocatalytic
 aerobic oxidation
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21898
_journal_page_last               21905
_journal_paper_doi               10.1039/D2NJ03732G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'4(F6 P), C34 H36 N2 O6, H2 O, C36 H32 N4, C2 H3 N'
_chemical_formula_sum            'C72 H73 F24 N7 O7 P4'
_chemical_formula_weight         1728.25
_chemical_melting_point          ?
_chemical_name_common            MR530
_chemical_name_systematic
'dodecahydro-1H,6H-2,8-(epoxyethanooxyethanooxy[1,5]naphthalenooxyethanooxyethanooxy)-5,11-ethanodibenzo[b,f][1,5]diazocine.1,2,7(4,1),6(1,4)-tetrapyridin-1-iuma-4,9(1,4)-dibenzenacyclodecaphane-11,21,61,71-tetraium.tetrakis hexafluorophosphate'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-30 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2222(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9868(3)
_cell_length_b                   22.2742(4)
_cell_length_c                   23.3991(5)
_cell_measurement_reflns_used    18089
_cell_measurement_temperature    99.98(11)
_cell_measurement_theta_max      77.1540
_cell_measurement_theta_min      2.7160
_cell_volume                     7270.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -121.00 -48.00   0.50   11.42    --  -47.69  -4.00 -41.00  146
  2  ω    -33.00  -8.00   0.50   11.42    --  -47.69   4.00 136.00   50
  3  ω    -14.00  11.00   0.50   11.42    --   47.69  -4.00 -41.00   50
  4  ω    -92.00 -66.00   0.50   45.69    -- -104.00  -4.00 -41.00   52
  5  ω   -154.00 -93.00   0.50   45.69    -- -104.00  -4.00 -41.00  122
  6  ω     62.00 162.00   0.50   45.69    --  110.25   4.00 136.00  200
  7  ω    -37.00  13.00   0.50   11.42    --  -47.69  37.00 -90.00  100
  8  ω     11.00 117.00   0.50   11.42    --   47.69   4.00 136.00  212
  9  ω     44.00  93.00   0.50   11.42    --   47.69-125.00 -60.00   98
 10  ω   -111.00 -85.00   0.50   45.69    -- -104.00 125.00-180.00   52
 11  ω   -112.00 -78.00   0.50   45.69    -- -104.00 125.00-150.00   68
 12  ω   -108.00 -39.00   0.50   45.69    -- -104.00 111.00 171.47  138
 13  ω    -69.00 -34.00   0.50   45.69    -- -104.00  61.00 -90.00   70
 14  ω    -68.00 -41.00   0.50   45.69    -- -104.00  61.00 -60.00   54
 15  ω    -69.00 -43.00   0.50   45.69    -- -104.00  61.00-180.00   52
 16  ω     44.00  73.00   0.50   45.69    --  110.25 -61.00 -90.00   58
 17  ω     38.00  72.00   0.50   45.69    --  110.25 -61.00 120.00   68
 18  ω     96.00 177.00   0.50   45.69    --  110.25  77.00   0.00  162
 19  ω     80.00 106.00   0.50   45.69    --  110.25 -94.00 -90.00   52
 20  ω     79.00 106.00   0.50   45.69    --  110.25 -94.00-120.00   54
 21  ω     39.00 105.00   0.50   45.69    --  110.25 -94.00-180.00  132
 22  ω     44.00  69.00   0.50   45.69    --  110.25 -94.00-120.00   50
 23  ω     48.00  73.00   0.50   45.69    --  110.25 -61.00 -30.00   50
 24  ω     38.00  86.00   0.50   45.69    --  110.25 -77.00  90.00   96
 25  ω     81.00 106.00   0.50   45.69    --  110.25 -94.00   0.00   50
 26  ω     38.00  71.00   0.50   45.69    --  110.25 -94.00 -90.00   66
;
_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      -0.0279654000
_diffrn_orient_matrix_UB_12      -0.0027763000
_diffrn_orient_matrix_UB_13      -0.0648718000
_diffrn_orient_matrix_UB_21      -0.1067384000
_diffrn_orient_matrix_UB_22      -0.0026722000
_diffrn_orient_matrix_UB_23      0.0120664000
_diffrn_orient_matrix_UB_31      -0.0053001000
_diffrn_orient_matrix_UB_32      0.0690444000
_diffrn_orient_matrix_UB_33      -0.0019981000
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.834
_diffrn_reflns_theta_min         2.742
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black-purple
_exptl_crystal_colour_primary    black-purple
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       plate
_exptl_crystal_F_000             3544
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/Water'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00036(5)
_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   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         15052
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0658
_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)+(0.1083P)²+5.1516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10614
_reflns_number_total             15052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03732g2.cif
_cod_data_source_block           MR530
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'NA' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7062048--7062052.cif.
;
_cod_original_cell_volume        7270.1(2)
_cod_database_code               7062050
_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   0.996
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F6-H7B
 2.05 with sigma of 0.02
 H71B-H7A
 2.05 with sigma of 0.02
 H7A-F22
 2.05 with sigma of 0.02
 H71B-H7B
 2.05 with sigma of 0.02
 P4-F19 \\sim P4A-F19A
 with sigma of 0.02
 F23-F22 \\sim F23A-F22A
 with sigma of 0.04
 P4-F21 \\sim P4A-F21A
 with sigma of 0.02
 P4-F20 \\sim P4A-F20A
 with sigma of 0.02
 P4-F24 \\sim P4A-F24A
 with sigma of 0.02
 P4-F23 \\sim P4A-F23A
 with sigma of 0.02
 P4-F22 \\sim P4A-F22A
 with sigma of 0.02
 F21-F20 \\sim F21A-F20A
 with sigma of 0.04
 F21-F23 \\sim F21A-F23A
 with sigma of 0.04
 F20-F23 \\sim F20A-F23A
 with sigma of 0.04
 F24-F22 \\sim F24A-F22A
 with sigma of 0.04
 F21-F24 \\sim F21A-F24A
 with sigma of 0.04
 F21-F22 \\sim F21A-F22A
 with sigma of 0.04
 F20-F24 \\sim F20A-F24A
 with sigma of 0.04
 F20-F22 \\sim F20A-F22A
 with sigma of 0.04
 F24-F23 \\sim F24A-F23A
 with sigma of 0.04
 F19-F21 \\sim F19A-F21A
 with sigma of 0.04
 F19-F20 \\sim F19A-F20A
 with sigma of 0.04
 F19-F24 \\sim F19A-F24A
 with sigma of 0.04
 F19-F23 \\sim F19A-F23A
 with sigma of 0.04
 F19-F22 \\sim F19A-F22A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F19) = Uanis(F19A)
Uanis(F20) = Uanis(F20A)
Uanis(F21) = Uanis(F21A)
Uanis(F22) = Uanis(F22A)
Uanis(F23) = Uanis(F23A)
Uanis(F24) = Uanis(F24A)
Uanis(P4) = Uanis(P4A)
4. Others
 Sof(P4A)=Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(1)
 Sof(P4)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
5.a Free rotating group:
 O7(H7A,H7B)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C46(H46A,H46B), C47(H47A,
 H47B), C48(H48A,H48B), C49(H49A,H49B), C60(H60A,H60B), C61(H61A,H61B),
 C62(H62A,H62B), C63(H63A,H63B), C70(H70A,H70B), C11(H11A,H11B), C18(H18A,H18B),
  C29(H29A,H29B), C36(H36A,H36B)
5.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C43(H43), C44(H44), C52(H52), C53(H53), C54(H54), C57(H57),
 C58(H58), C59(H59), C65(H65), C66(H66), C69(H69), C1(H1), C2(H2), C4(H4),
 C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16),
 C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27),
  C28(H28), C31(H31), C32(H32), C34(H34), C35(H35)
5.d Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C)
;
_olex2_date_sample_submission    2021-11-23
_olex2_exptl_crystal_mounting_method CryoLoop
_olex2_submission_original_sample_id MR530
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.593
_oxdiff_exptl_absorpt_empirical_full_min 0.497
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
P1 P 0.72102(8) 0.53804(5) 0.27679(4) 0.0431(3) Uani 1 1 d . . . . .
F1 F 0.6760(3) 0.56440(16) 0.33164(12) 0.0839(10) Uani 1 1 d . . . . .
F2 F 0.62316(15) 0.55459(12) 0.23886(10) 0.0492(6) Uani 1 1 d . . . . .
F3 F 0.76438(16) 0.51208(11) 0.22059(11) 0.0487(6) Uani 1 1 d . . . . .
F4 F 0.8201(2) 0.52275(13) 0.31297(14) 0.0773(10) Uani 1 1 d . . . . .
F5 F 0.76138(17) 0.60241(11) 0.26330(10) 0.0473(6) Uani 1 1 d . . . . .
F6 F 0.6786(3) 0.47354(14) 0.28913(14) 0.0775(9) Uani 1 1 d D . . . .
P2 P 0.24715(6) 0.11679(4) 0.42439(3) 0.02717(19) Uani 1 1 d . . . . .
F7 F 0.18375(17) 0.11303(14) 0.36571(9) 0.0569(7) Uani 1 1 d . . . . .
F8 F 0.34112(15) 0.10124(10) 0.39210(9) 0.0402(5) Uani 1 1 d . . . . .
F9 F 0.31175(16) 0.12037(11) 0.48370(9) 0.0448(5) Uani 1 1 d . . . . .
F10 F 0.15454(16) 0.13254(12) 0.45736(9) 0.0474(6) Uani 1 1 d . . . . .
F11 F 0.26458(16) 0.18669(9) 0.41440(10) 0.0427(5) Uani 1 1 d . . . . .
F12 F 0.2322(2) 0.04684(11) 0.43502(11) 0.0569(7) Uani 1 1 d . . . . .
P3 P 0.11012(6) 0.85817(4) 0.39988(4) 0.0336(2) Uani 1 1 d . . . . .
F13 F 0.14347(13) 0.87896(9) 0.33820(9) 0.0342(4) Uani 1 1 d . . . . .
F14 F 0.21790(16) 0.86845(12) 0.42698(9) 0.0495(6) Uani 1 1 d . . . . .
F15 F 0.07852(18) 0.83552(13) 0.46036(9) 0.0565(7) Uani 1 1 d . . . . .
F16 F 0.00410(14) 0.84738(9) 0.37131(10) 0.0391(5) Uani 1 1 d . . . . .
F17 F 0.0844(2) 0.92511(11) 0.41426(14) 0.0695(9) Uani 1 1 d . . . . .
F18 F 0.13785(13) 0.79052(9) 0.38501(8) 0.0325(4) Uani 1 1 d . . . . .
O1 O 0.13708(17) 0.55467(10) 0.41045(10) 0.0310(5) Uani 1 1 d . . . . .
O2 O 0.26481(17) 0.62076(10) 0.33490(9) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.32680(16) 0.55574(9) 0.23173(9) 0.0267(5) Uani 1 1 d . . . . .
O4 O 0.30805(15) 0.30940(9) 0.13048(9) 0.0249(4) Uani 1 1 d . . . . .
O5 O 0.17887(16) 0.20667(10) 0.14065(9) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.05604(15) 0.20832(10) 0.24012(9) 0.0251(5) Uani 1 1 d . . . . .
N5 N 0.0300(2) 0.32322(12) 0.47578(11) 0.0277(6) Uani 1 1 d . . . . .
N6 N -0.13471(19) 0.34128(12) 0.40075(12) 0.0283(6) Uani 1 1 d . . . . .
C37 C -0.1451(2) 0.30816(16) 0.45447(14) 0.0313(7) Uani 1 1 d . . . . .
H37A H -0.148586 0.264652 0.445952 0.038 Uiso 1 1 calc R U . . .
H37B H -0.206077 0.320045 0.470201 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0630(3) 0.31942(16) 0.49958(14) 0.0318(7) Uani 1 1 d . . . . .
H38A H -0.075265 0.357357 0.519834 0.038 Uiso 1 1 calc R U . . .
H38B H -0.061411 0.286539 0.528108 0.038 Uiso 1 1 calc R U . . .
C39 C -0.1115(2) 0.40498(15) 0.40845(15) 0.0318(7) Uani 1 1 d . . . . .
H39A H -0.152849 0.421392 0.437273 0.038 Uiso 1 1 calc R U . . .
H39B H -0.129363 0.425734 0.371791 0.038 Uiso 1 1 calc R U . . .
C40 C -0.0088(2) 0.42137(14) 0.42682(13) 0.0272(6) Uani 1 1 d . . . . .
C41 C 0.0216(2) 0.47889(15) 0.41298(14) 0.0291(7) Uani 1 1 d . . . . .
H41 H -0.021557 0.505442 0.392476 0.035 Uiso 1 1 calc R U . . .
C42 C 0.1144(2) 0.49770(14) 0.42888(14) 0.0286(7) Uani 1 1 d . . . . .
C43 C 0.1783(3) 0.45947(16) 0.45926(15) 0.0327(7) Uani 1 1 d . . . . .
H43 H 0.241695 0.472297 0.470400 0.039 Uiso 1 1 calc R U . . .
C44 C 0.1477(2) 0.40194(15) 0.47313(14) 0.0304(7) Uani 1 1 d . . . . .
H44 H 0.191135 0.375707 0.493864 0.036 Uiso 1 1 calc R U . . .
C45 C 0.0550(2) 0.38210(15) 0.45727(13) 0.0281(7) Uani 1 1 d . . . . .
C46 C 0.2302(2) 0.57771(15) 0.42808(14) 0.0305(7) Uani 1 1 d . . . . .
H46A H 0.279833 0.547284 0.421584 0.037 Uiso 1 1 calc R U . . .
H46B H 0.233948 0.587696 0.469409 0.037 Uiso 1 1 calc R U . . .
C47 C 0.2464(3) 0.63355(15) 0.39309(14) 0.0317(7) Uani 1 1 d . . . . .
H47A H 0.189156 0.659621 0.393349 0.038 Uiso 1 1 calc R U . . .
H47B H 0.301527 0.656049 0.411425 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3569(2) 0.59368(15) 0.33007(14) 0.0294(7) Uani 1 1 d . . . . .
H48A H 0.355609 0.551338 0.342861 0.035 Uiso 1 1 calc R U . . .
H48B H 0.406163 0.615265 0.354722 0.035 Uiso 1 1 calc R U . . .
C49 C 0.3813(2) 0.59654(14) 0.26842(14) 0.0298(7) Uani 1 1 d . . . . .
H49A H 0.370097 0.637931 0.254029 0.036 Uiso 1 1 calc R U . . .
H49B H 0.450331 0.587545 0.266565 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3572(2) 0.49715(13) 0.22839(13) 0.0221(6) Uani 1 1 d . . . . .
C51 C 0.3038(2) 0.46282(13) 0.18562(12) 0.0200(6) Uani 1 1 d . . . . .
C52 C 0.2276(2) 0.48811(13) 0.15027(13) 0.0216(6) Uani 1 1 d . . . . .
H52 H 0.209339 0.528676 0.155679 0.026 Uiso 1 1 calc R U . . .
C53 C 0.1805(2) 0.45441(13) 0.10853(13) 0.0235(6) Uani 1 1 d . . . . .
H53 H 0.129993 0.472043 0.084827 0.028 Uiso 1 1 calc R U . . .
C54 C 0.2052(2) 0.39376(13) 0.09982(13) 0.0237(6) Uani 1 1 d . . . . .
H54 H 0.171826 0.371027 0.070350 0.028 Uiso 1 1 calc R U . . .
C55 C 0.2777(2) 0.36780(13) 0.13414(13) 0.0212(6) Uani 1 1 d . . . . .
C56 C 0.3293(2) 0.40169(13) 0.17857(12) 0.0193(6) Uani 1 1 d . . . . .
C57 C 0.4057(2) 0.37631(13) 0.21395(13) 0.0229(6) Uani 1 1 d . . . . .
H57 H 0.422511 0.335320 0.209625 0.027 Uiso 1 1 calc R U . . .
C58 C 0.4549(2) 0.41092(14) 0.25409(14) 0.0271(6) Uani 1 1 d . . . . .
H58 H 0.506114 0.393647 0.277458 0.032 Uiso 1 1 calc R U . . .
C59 C 0.4313(2) 0.47222(15) 0.26180(14) 0.0282(7) Uani 1 1 d . . . . .
H59 H 0.466671 0.495742 0.289882 0.034 Uiso 1 1 calc R U . . .
C60 C 0.2674(2) 0.27260(15) 0.08407(13) 0.0283(7) Uani 1 1 d . . . . .
H60A H 0.311711 0.238872 0.078143 0.034 Uiso 1 1 calc R U . . .
H60B H 0.262488 0.296889 0.048544 0.034 Uiso 1 1 calc R U . . .
C61 C 0.1704(2) 0.24751(14) 0.09358(13) 0.0266(6) Uani 1 1 d . . . . .
H61A H 0.126016 0.280488 0.101871 0.032 Uiso 1 1 calc R U . . .
H61B H 0.144078 0.226416 0.058644 0.032 Uiso 1 1 calc R U . . .
C62 C 0.0926(2) 0.17378(15) 0.14748(14) 0.0285(7) Uani 1 1 d . . . . .
H62A H 0.109075 0.135614 0.167532 0.034 Uiso 1 1 calc R U . . .
H62B H 0.062226 0.163712 0.109122 0.034 Uiso 1 1 calc R U . . .
C63 C 0.0212(2) 0.20765(15) 0.18073(13) 0.0293(7) Uani 1 1 d . . . . .
H63A H 0.014074 0.249236 0.166098 0.035 Uiso 1 1 calc R U . . .
H63B H -0.042166 0.187750 0.176285 0.035 Uiso 1 1 calc R U . . .
C64 C 0.0084(2) 0.24392(13) 0.27709(14) 0.0253(6) Uani 1 1 d . . . . .
C65 C -0.0712(2) 0.27860(15) 0.26093(14) 0.0270(6) Uani 1 1 d . . . . .
H65 H -0.095765 0.280269 0.222023 0.032 Uiso 1 1 calc R U . . .
C66 C -0.1143(2) 0.31097(15) 0.30291(14) 0.0287(7) Uani 1 1 d . . . . .
H66 H -0.169099 0.334715 0.292063 0.034 Uiso 1 1 calc R U . . .
C67 C -0.0799(2) 0.30973(14) 0.36034(14) 0.0261(6) Uani 1 1 d . . . . .
C68 C 0.0028(2) 0.27663(14) 0.37578(13) 0.0248(6) Uani 1 1 d . . . . .
C69 C 0.0455(2) 0.24360(13) 0.33373(13) 0.0239(6) Uani 1 1 d . . . . .
H69 H 0.101129 0.220435 0.344139 0.029 Uiso 1 1 calc R U . . .
C70 C 0.0497(2) 0.27360(15) 0.43707(13) 0.0275(6) Uani 1 1 d . . . . .
H70A H 0.029054 0.235811 0.454712 0.033 Uiso 1 1 calc R U . . .
H70B H 0.120022 0.271069 0.434747 0.033 Uiso 1 1 calc R U . . .
O7 O 0.6762(9) 0.3597(7) 0.3523(5) 0.377(11) Uani 1 1 d G . . . .
H7A H 0.620052 0.349720 0.362859 0.566 Uiso 1 1 d DG U . . .
H7B H 0.667352 0.394476 0.335904 0.566 Uiso 1 1 d DG U . . .
N1 N 0.30658(18) 0.25899(12) 0.30478(11) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.03795(19) 0.51834(12) 0.24680(12) 0.0270(6) Uani 1 1 d . . . . .
N3 N 0.33146(19) 0.60801(12) 0.06628(11) 0.0273(6) Uani 1 1 d . . . . .
N4 N 0.60648(18) 0.35241(12) 0.13343(12) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.3076(2) 0.30095(15) 0.34639(13) 0.0291(7) Uani 1 1 d . . . . .
H1 H 0.347633 0.295653 0.380597 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2513(2) 0.35113(15) 0.33972(14) 0.0282(7) Uani 1 1 d . . . . .
H2 H 0.252531 0.380507 0.369196 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1921(2) 0.35915(14) 0.28971(13) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.1910(2) 0.31393(14) 0.24852(13) 0.0233(6) Uani 1 1 d . . . . .
H4 H 0.150007 0.317485 0.214484 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2485(2) 0.26440(14) 0.25656(13) 0.0237(6) Uani 1 1 d . . . . .
H5 H 0.247394 0.233902 0.228141 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1347(2) 0.41412(14) 0.27839(13) 0.0242(6) Uani 1 1 d . . . . .
C7 C 0.1676(2) 0.46974(14) 0.29884(13) 0.0270(6) Uani 1 1 d . . . . .
H7 H 0.223694 0.472165 0.324237 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1185(2) 0.52122(15) 0.28208(13) 0.0289(7) Uani 1 1 d . . . . .
H8 H 0.141715 0.559139 0.295529 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0022(2) 0.46519(15) 0.22893(16) 0.0316(7) Uani 1 1 d . . . . .
H9 H -0.056266 0.463834 0.205574 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0489(2) 0.41269(15) 0.24391(16) 0.0315(7) Uani 1 1 d . . . . .
H10 H 0.022809 0.375347 0.230816 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0069(2) 0.57549(15) 0.22404(15) 0.0310(7) Uani 1 1 d . . . . .
H11A H -0.013564 0.604136 0.255852 0.037 Uiso 1 1 calc R U . . .
H11B H -0.071581 0.567155 0.205665 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0556(2) 0.60220(14) 0.18095(15) 0.0276(7) Uani 1 1 d . . . . .
C13 C 0.0392(2) 0.58833(15) 0.12309(14) 0.0292(7) Uani 1 1 d . . . . .
H13 H -0.015316 0.565261 0.110240 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1022(2) 0.60804(15) 0.08424(14) 0.0297(7) Uani 1 1 d . . . . .
H14 H 0.091010 0.598040 0.044848 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1820(2) 0.64247(14) 0.10244(14) 0.0273(6) Uani 1 1 d . . . . .
C16 C 0.1945(2) 0.65957(14) 0.15959(14) 0.0266(6) Uani 1 1 d . . . . .
H16 H 0.245969 0.685399 0.171999 0.032 Uiso 1 1 calc R U . . .
C17 C 0.1320(2) 0.63898(14) 0.19861(14) 0.0273(7) Uani 1 1 d . . . . .
H17 H 0.141627 0.650213 0.237773 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2581(2) 0.65725(15) 0.06217(15) 0.0311(7) Uani 1 1 d . . . . .
H18A H 0.229031 0.660402 0.022402 0.037 Uiso 1 1 calc R U . . .
H18B H 0.288575 0.696148 0.072910 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3227(2) 0.56027(15) 0.03086(13) 0.0286(7) Uani 1 1 d . . . . .
H19 H 0.274620 0.560279 -0.000029 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3827(2) 0.51145(15) 0.03903(13) 0.0263(6) Uani 1 1 d . . . . .
H20 H 0.376143 0.478270 0.013528 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4533(2) 0.51049(13) 0.08477(13) 0.0228(6) Uani 1 1 d . . . . .
C22 C 0.4621(2) 0.56181(14) 0.11958(14) 0.0253(6) Uani 1 1 d . . . . .
H22 H 0.510393 0.563553 0.150268 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4012(2) 0.60936(14) 0.10942(15) 0.0280(7) Uani 1 1 d . . . . .
H23 H 0.408093 0.643945 0.133122 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5114(2) 0.45612(13) 0.09866(13) 0.0218(6) Uani 1 1 d . . . . .
C25 C 0.4833(2) 0.40039(14) 0.07599(13) 0.0255(6) Uani 1 1 d . . . . .
H25 H 0.430529 0.397635 0.048157 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5321(2) 0.34960(14) 0.09395(14) 0.0279(7) Uani 1 1 d . . . . .
H26 H 0.512909 0.311807 0.078169 0.034 Uiso 1 1 calc R U . . .
C27 C 0.6375(2) 0.40587(15) 0.15450(15) 0.0294(7) Uani 1 1 d . . . . .
H27 H 0.691690 0.407450 0.181399 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5915(2) 0.45805(15) 0.13751(14) 0.0272(6) Uani 1 1 d . . . . .
H28 H 0.614396 0.495508 0.152319 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6517(2) 0.29457(15) 0.15537(16) 0.0316(7) Uani 1 1 d . . . . .
H29A H 0.660993 0.267322 0.122816 0.038 Uiso 1 1 calc R U . . .
H29B H 0.715243 0.302980 0.175208 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5881(2) 0.26499(14) 0.19621(15) 0.0276(7) Uani 1 1 d . . . . .
C31 C 0.5131(2) 0.22756(14) 0.17622(15) 0.0278(6) Uani 1 1 d . . . . .
H31 H 0.506836 0.216473 0.136921 0.033 Uiso 1 1 calc R U . . .
C32 C 0.4476(2) 0.20631(14) 0.21292(15) 0.0277(7) Uani 1 1 d . . . . .
H32 H 0.396947 0.180691 0.198741 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4557(2) 0.22241(14) 0.27054(15) 0.0286(7) Uani 1 1 d . . . . .
C34 C 0.5332(2) 0.25695(15) 0.29138(15) 0.0305(7) Uani 1 1 d . . . . .
H34 H 0.541391 0.266227 0.331071 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5989(2) 0.27804(15) 0.25424(15) 0.0317(7) Uani 1 1 d . . . . .
H35 H 0.651788 0.301638 0.268838 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3768(2) 0.20787(15) 0.30886(15) 0.0301(7) Uani 1 1 d . . . . .
H36A H 0.344487 0.170037 0.296361 0.036 Uiso 1 1 calc R U . . .
H36B H 0.403515 0.202895 0.348942 0.036 Uiso 1 1 calc R U . . .
N7 N 0.4069(4) 0.4639(2) 0.4112(2) 0.0807(15) Uani 1 1 d . . . . .
C71 C 0.5929(5) 0.4628(4) 0.4285(3) 0.111(3) Uani 1 1 d . . . . .
H71A H 0.619371 0.498670 0.411217 0.166 Uiso 1 1 calc R U . . .
H71B H 0.617786 0.426832 0.410586 0.166 Uiso 1 1 calc DR U . . .
H71C H 0.611546 0.462302 0.469672 0.166 Uiso 1 1 calc R U . . .
C72 C 0.4893(5) 0.4637(3) 0.4195(2) 0.0723(15) Uani 1 1 d . . . . .
P4 P 0.54886(13) 0.28141(8) 0.47915(7) 0.0401(4) Uani 0.805(4) 1 d D . P A 1
F19 F 0.6302(4) 0.2467(3) 0.5169(3) 0.0638(10) Uani 0.805(4) 1 d D . P A 1
F20 F 0.4767(3) 0.2736(2) 0.52688(17) 0.0766(15) Uani 0.805(4) 1 d D . P A 1
F21 F 0.4695(3) 0.31866(18) 0.44167(14) 0.0571(9) Uani 0.805(4) 1 d D . P A 1
F22 F 0.6207(3) 0.2897(2) 0.42953(15) 0.0863(14) Uani 0.805(4) 1 d D . P A 1
F23 F 0.5865(4) 0.34440(19) 0.5060(2) 0.0931(17) Uani 0.805(4) 1 d D . P A 1
F24 F 0.5134(3) 0.2225(2) 0.4487(2) 0.0826(13) Uani 0.805(4) 1 d D . P A 1
P4A P 0.5227(5) 0.2912(4) 0.4876(3) 0.0401(4) Uani 0.195(4) 1 d D . P A 2
F19A F 0.6124(18) 0.2521(14) 0.5158(13) 0.0638(10) Uani 0.195(4) 1 d D . P A 2
F20A F 0.5112(12) 0.3128(8) 0.5498(5) 0.0766(15) Uani 0.195(4) 1 d D . P A 2
F21A F 0.4337(10) 0.3265(7) 0.4604(6) 0.0571(9) Uani 0.195(4) 1 d D . P A 2
F22A F 0.5380(11) 0.2569(9) 0.4283(5) 0.0863(14) Uani 0.195(4) 1 d D . P A 2
F23A F 0.5956(13) 0.3399(8) 0.4733(8) 0.0931(17) Uani 0.195(4) 1 d D . P A 2
F24A F 0.4536(11) 0.2341(7) 0.5001(8) 0.0826(13) Uani 0.195(4) 1 d D . P A 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'
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'
P P 0.2955 0.4335 '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
F1 P1 F2 89.38(17) . . ?
F1 P1 F3 178.67(18) . . ?
F1 P1 F4 91.8(2) . . ?
F1 P1 F6 90.68(19) . . ?
F3 P1 F2 89.31(13) . . ?
F3 P1 F4 89.55(17) . . ?
F4 P1 F2 178.15(17) . . ?
F5 P1 F1 89.70(16) . . ?
F5 P1 F2 89.07(13) . . ?
F5 P1 F3 90.06(14) . . ?
F5 P1 F4 89.47(14) . . ?
F5 P1 F6 178.64(17) . . ?
F6 P1 F2 89.63(17) . . ?
F6 P1 F3 89.54(17) . . ?
F6 P1 F4 91.82(17) . . ?
F7 P2 F8 90.35(13) . . ?
F7 P2 F9 179.71(16) . . ?
F7 P2 F10 90.47(13) . . ?
F7 P2 F11 90.36(15) . . ?
F7 P2 F12 90.69(15) . . ?
F9 P2 F8 89.39(12) . . ?
F10 P2 F8 179.16(14) . . ?
F10 P2 F9 89.79(12) . . ?
F10 P2 F11 89.68(13) . . ?
F11 P2 F8 90.13(12) . . ?
F11 P2 F9 89.76(13) . . ?
F12 P2 F8 89.09(13) . . ?
F12 P2 F9 89.18(14) . . ?
F12 P2 F10 91.08(14) . . ?
F12 P2 F11 178.69(15) . . ?
F14 P3 F13 89.28(11) . . ?
F15 P3 F13 178.14(15) . . ?
F15 P3 F14 90.47(13) . . ?
F15 P3 F16 90.83(13) . . ?
F15 P3 F18 89.01(14) . . ?
F16 P3 F13 89.39(11) . . ?
F16 P3 F14 178.41(13) . . ?
F16 P3 F18 89.98(11) . . ?
F17 P3 F13 90.28(14) . . ?
F17 P3 F14 90.18(15) . . ?
F17 P3 F15 91.56(16) . . ?
F17 P3 F16 90.70(14) . . ?
F17 P3 F18 179.11(14) . . ?
F18 P3 F13 89.14(11) . . ?
F18 P3 F14 89.12(13) . . ?
C42 O1 C46 117.6(3) . . ?
C47 O2 C48 112.5(3) . . ?
C50 O3 C49 118.9(2) . . ?
C55 O4 C60 118.6(2) . . ?
C61 O5 C62 112.9(2) . . ?
C64 O6 C63 117.8(2) . . ?
C38 N5 C70 114.0(3) . . ?
C45 N5 C38 114.4(3) . . ?
C45 N5 C70 116.2(3) . . ?
C39 N6 C37 114.5(3) . . ?
C67 N6 C37 113.9(3) . . ?
C67 N6 C39 115.4(3) . . ?
N6 C37 H37A 109.0 . . ?
N6 C37 H37B 109.0 . . ?
N6 C37 C38 113.1(3) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
N5 C38 C37 113.2(3) . . ?
N5 C38 H38A 108.9 . . ?
N5 C38 H38B 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
N6 C39 H39A 107.9 . . ?
N6 C39 H39B 107.9 . . ?
N6 C39 C40 117.8(3) . . ?
H39A C39 H39B 107.2 . . ?
C40 C39 H39A 107.9 . . ?
C40 C39 H39B 107.9 . . ?
C41 C40 C39 117.1(3) . . ?
C41 C40 C45 119.7(3) . . ?
C45 C40 C39 123.2(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
O1 C42 C41 115.1(3) . . ?
O1 C42 C43 124.6(3) . . ?
C41 C42 C43 120.3(3) . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(3) . . ?
C45 C44 H44 119.2 . . ?
C40 C45 N5 124.3(3) . . ?
C44 C45 N5 116.9(3) . . ?
C44 C45 C40 118.8(3) . . ?
O1 C46 H46A 110.1 . . ?
O1 C46 H46B 110.1 . . ?
O1 C46 C47 107.9(3) . . ?
H46A C46 H46B 108.4 . . ?
C47 C46 H46A 110.1 . . ?
C47 C46 H46B 110.1 . . ?
O2 C47 C46 113.3(3) . . ?
O2 C47 H47A 108.9 . . ?
O2 C47 H47B 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
O2 C48 H48A 109.9 . . ?
O2 C48 H48B 109.9 . . ?
O2 C48 C49 109.0(3) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
O3 C49 C48 113.5(3) . . ?
O3 C49 H49A 108.9 . . ?
O3 C49 H49B 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
O3 C50 C51 113.6(3) . . ?
C59 C50 O3 125.2(3) . . ?
C59 C50 C51 121.3(3) . . ?
C52 C51 C50 122.0(3) . . ?
C52 C51 C56 119.9(3) . . ?
C56 C51 C50 118.1(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.3(3) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
O4 C55 C54 125.5(3) . . ?
O4 C55 C56 113.7(2) . . ?
C54 C55 C56 120.8(3) . . ?
C51 C56 C55 118.1(3) . . ?
C51 C56 C57 119.9(3) . . ?
C57 C56 C55 122.0(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.5(3) . . ?
C59 C58 H58 119.3 . . ?
C50 C59 C58 119.4(3) . . ?
C50 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
O4 C60 H60A 108.7 . . ?
O4 C60 H60B 108.7 . . ?
O4 C60 C61 114.2(3) . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
O5 C61 C60 109.1(3) . . ?
O5 C61 H61A 109.9 . . ?
O5 C61 H61B 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O5 C62 H62A 108.9 . . ?
O5 C62 H62B 108.9 . . ?
O5 C62 C63 113.3(3) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
O6 C63 C62 108.2(3) . . ?
O6 C63 H63A 110.0 . . ?
O6 C63 H63B 110.0 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O6 C64 C65 124.4(3) . . ?
O6 C64 C69 115.5(3) . . ?
C65 C64 C69 120.1(3) . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.6(3) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.2(3) . . ?
C67 C66 H66 118.9 . . ?
C66 C67 N6 117.4(3) . . ?
C66 C67 C68 118.7(3) . . ?
C68 C67 N6 123.9(3) . . ?
C67 C68 C69 119.0(3) . . ?
C67 C68 C70 123.6(3) . . ?
C69 C68 C70 117.4(3) . . ?
C64 C69 C68 121.4(3) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
N5 C70 C68 117.2(3) . . ?
N5 C70 H70A 108.0 . . ?
N5 C70 H70B 108.0 . . ?
C68 C70 H70A 108.0 . . ?
C68 C70 H70B 108.0 . . ?
H70A C70 H70B 107.2 . . ?
H7A O7 H7B 104.5 . . ?
C1 N1 C36 120.5(3) . . ?
C5 N1 C1 121.1(3) . . ?
C5 N1 C36 118.2(3) . . ?
C8 N2 C11 119.1(3) . . ?
C9 N2 C8 120.6(3) . . ?
C9 N2 C11 120.2(3) . . ?
C19 N3 C18 120.4(3) . . ?
C19 N3 C23 120.3(3) . . ?
C23 N3 C18 119.0(3) . . ?
C26 N4 C27 120.4(3) . . ?
C26 N4 C29 118.6(3) . . ?
C27 N4 C29 121.0(3) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.5(3) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C6 122.5(3) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C6 119.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C3 120.9(3) . . ?
C7 C6 C10 117.8(3) . . ?
C10 C6 C3 121.1(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C7 120.7(3) . . ?
N2 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
N2 C9 H9 119.5 . . ?
N2 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
N2 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
N2 C11 C12 109.0(2) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C13 C12 C11 120.2(3) . . ?
C17 C12 C11 120.5(3) . . ?
C17 C12 C13 119.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C18 121.0(3) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 C18 119.8(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.6(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N3 C18 C15 108.1(2) . . ?
N3 C18 H18A 110.1 . . ?
N3 C18 H18B 110.1 . . ?
C15 C18 H18A 110.1 . . ?
C15 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
N3 C19 H19 119.7 . . ?
N3 C19 C20 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 C24 121.6(3) . . ?
C22 C21 C24 121.0(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
N3 C23 C22 121.2(3) . . ?
N3 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C21 120.6(3) . . ?
C28 C24 C21 121.4(3) . . ?
C28 C24 C25 117.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 121.1(3) . . ?
N4 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N4 C27 H27 119.6 . . ?
N4 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C24 C28 H28 120.0 . . ?
C27 C28 C24 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
N4 C29 H29A 109.7 . . ?
N4 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 N4 109.7(2) . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C31 C30 C29 121.0(3) . . ?
C35 C30 C29 120.2(3) . . ?
C35 C30 C31 118.7(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C36 120.6(3) . . ?
C34 C33 C32 119.3(3) . . ?
C34 C33 C36 119.8(3) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.7(3) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
N1 C36 C33 107.6(2) . . ?
N1 C36 H36A 110.2 . . ?
N1 C36 H36B 110.2 . . ?
C33 C36 H36A 110.2 . . ?
C33 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
N7 C72 C71 178.4(8) . . ?
F19 P4 F21 177.7(3) . . ?
F19 P4 F22 89.9(3) . . ?
F19 P4 F23 90.4(3) . . ?
F20 P4 F19 91.2(3) . . ?
F20 P4 F21 89.5(2) . . ?
F20 P4 F22 178.9(2) . . ?
F20 P4 F23 91.6(3) . . ?
F21 P4 F22 89.4(2) . . ?
F21 P4 F23 87.5(2) . . ?
F22 P4 F23 88.7(3) . . ?
F24 P4 F19 92.0(3) . . ?
F24 P4 F20 91.9(3) . . ?
F24 P4 F21 90.1(2) . . ?
F24 P4 F22 87.8(3) . . ?
F24 P4 F23 175.8(3) . . ?
F19A P4A F24A 87.8(13) . . ?
F20A P4A F19A 85.3(13) . . ?
F20A P4A F21A 95.2(8) . . ?
F20A P4A F22A 169.6(11) . . ?
F20A P4A F24A 88.3(10) . . ?
F21A P4A F19A 177.7(15) . . ?
F21A P4A F22A 92.2(9) . . ?
F21A P4A F24A 90.0(9) . . ?
F22A P4A F19A 87.0(13) . . ?
F22A P4A F24A 84.4(9) . . ?
F23A P4A F19A 87.8(13) . . ?
F23A P4A F20A 95.8(11) . . ?
F23A P4A F21A 94.4(10) . . ?
F23A P4A F22A 90.8(11) . . ?
F23A P4A F24A 173.7(12) . . ?
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
P1 F1 1.584(3) . ?
P1 F2 1.618(2) . ?
P1 F3 1.597(3) . ?
P1 F4 1.606(3) . ?
P1 F5 1.581(3) . ?
P1 F6 1.589(3) . ?
P2 F7 1.581(2) . ?
P2 F8 1.601(2) . ?
P2 F9 1.601(2) . ?
P2 F10 1.595(2) . ?
P2 F11 1.596(2) . ?
P2 F12 1.594(3) . ?
P3 F13 1.617(2) . ?
P3 F14 1.608(2) . ?
P3 F15 1.595(2) . ?
P3 F16 1.599(2) . ?
P3 F17 1.576(3) . ?
P3 F18 1.601(2) . ?
O1 C42 1.385(4) . ?
O1 C46 1.432(4) . ?
O2 C47 1.433(4) . ?
O2 C48 1.434(4) . ?
O3 C49 1.431(4) . ?
O3 C50 1.377(3) . ?
O4 C55 1.373(3) . ?
O4 C60 1.443(4) . ?
O5 C61 1.427(4) . ?
O5 C62 1.430(4) . ?
O6 C63 1.438(4) . ?
O6 C64 1.381(4) . ?
N5 C38 1.456(4) . ?
N5 C45 1.432(4) . ?
N5 C70 1.468(4) . ?
N6 C37 1.474(4) . ?
N6 C39 1.463(4) . ?
N6 C67 1.443(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.522(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.514(4) . ?
C40 C41 1.396(5) . ?
C40 C45 1.406(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(5) . ?
C42 C43 1.391(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.508(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.427(4) . ?
C50 C59 1.369(4) . ?
C51 C52 1.416(4) . ?
C51 C56 1.420(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.363(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.374(4) . ?
C55 C56 1.436(4) . ?
C56 C57 1.420(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.362(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.419(4) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.499(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.512(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.384(4) . ?
C64 C69 1.388(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(4) . ?
C67 C68 1.397(4) . ?
C68 C69 1.397(5) . ?
C68 C70 1.534(4) . ?
C69 H69 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O7 H7A 0.8699 . ?
O7 H7B 0.8693 . ?
N1 C1 1.349(4) . ?
N1 C5 1.346(4) . ?
N1 C36 1.502(4) . ?
N2 C8 1.349(4) . ?
N2 C9 1.340(4) . ?
N2 C11 1.499(4) . ?
N3 C18 1.501(4) . ?
N3 C19 1.348(4) . ?
N3 C23 1.351(4) . ?
N4 C26 1.341(4) . ?
N4 C27 1.348(4) . ?
N4 C29 1.508(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(4) . ?
C3 C4 1.393(4) . ?
C3 C6 1.477(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(4) . ?
C6 C10 1.397(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.505(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 C16 1.389(5) . ?
C15 C18 1.509(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(4) . ?
C21 C22 1.404(4) . ?
C21 C24 1.481(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(4) . ?
C24 C28 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.373(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.505(5) . ?
C30 C31 1.393(5) . ?
C30 C35 1.386(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C33 C34 1.388(5) . ?
C33 C36 1.508(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N7 C72 1.155(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.449(9) . ?
P4 F19 1.589(4) . ?
P4 F20 1.569(4) . ?
P4 F21 1.596(3) . ?
P4 F22 1.601(4) . ?
P4 F23 1.610(4) . ?
P4 F24 1.556(4) . ?
P4A F19A 1.624(14) . ?
P4A F20A 1.552(13) . ?
P4A F21A 1.568(12) . ?
P4A F22A 1.613(13) . ?
P4A F23A 1.543(14) . ?
P4A F24A 1.635(13) . ?
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
O1 C42 C43 C44 -177.1(3) . . . . ?
O1 C46 C47 O2 -73.8(4) . . . . ?
O2 C48 C49 O3 -72.7(3) . . . . ?
O3 C50 C51 C52 0.6(4) . . . . ?
O3 C50 C51 C56 180.0(2) . . . . ?
O3 C50 C59 C58 179.6(3) . . . . ?
O4 C55 C56 C51 179.6(2) . . . . ?
O4 C55 C56 C57 1.3(4) . . . . ?
O4 C60 C61 O5 -65.4(3) . . . . ?
O5 C62 C63 O6 -73.4(3) . . . . ?
O6 C64 C65 C66 177.9(3) . . . . ?
O6 C64 C69 C68 -178.6(3) . . . . ?
N6 C37 C38 N5 -39.0(4) . . . . ?
N6 C39 C40 C41 155.7(3) . . . . ?
N6 C39 C40 C45 -25.3(5) . . . . ?
N6 C67 C68 C69 174.5(3) . . . . ?
N6 C67 C68 C70 -4.7(5) . . . . ?
C37 N6 C39 C40 78.2(4) . . . . ?
C37 N6 C67 C66 137.4(3) . . . . ?
C37 N6 C67 C68 -40.2(4) . . . . ?
C38 N5 C45 C40 -42.4(4) . . . . ?
C38 N5 C45 C44 134.6(3) . . . . ?
C38 N5 C70 C68 78.8(3) . . . . ?
C39 N6 C37 C38 -48.3(4) . . . . ?
C39 N6 C67 C66 -87.1(3) . . . . ?
C39 N6 C67 C68 95.3(4) . . . . ?
C39 C40 C41 C42 179.2(3) . . . . ?
C39 C40 C45 N5 -1.9(5) . . . . ?
C39 C40 C45 C44 -178.8(3) . . . . ?
C40 C41 C42 O1 177.3(3) . . . . ?
C40 C41 C42 C43 -0.4(5) . . . . ?
C41 C40 C45 N5 177.2(3) . . . . ?
C41 C40 C45 C44 0.2(5) . . . . ?
C41 C42 C43 C44 0.4(5) . . . . ?
C42 O1 C46 C47 168.0(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 N5 -177.5(3) . . . . ?
C43 C44 C45 C40 -0.3(5) . . . . ?
C45 N5 C38 C37 87.7(3) . . . . ?
C45 N5 C70 C68 -57.6(4) . . . . ?
C45 C40 C41 C42 0.1(5) . . . . ?
C46 O1 C42 C41 176.8(3) . . . . ?
C46 O1 C42 C43 -5.6(5) . . . . ?
C47 O2 C48 C49 -165.4(2) . . . . ?
C48 O2 C47 C46 -70.6(3) . . . . ?
C49 O3 C50 C51 -173.1(3) . . . . ?
C49 O3 C50 C59 6.8(4) . . . . ?
C50 O3 C49 C48 -83.9(3) . . . . ?
C50 C51 C52 C53 177.7(3) . . . . ?
C50 C51 C56 C55 -177.8(3) . . . . ?
C50 C51 C56 C57 0.5(4) . . . . ?
C51 C50 C59 C58 -0.6(5) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
C51 C56 C57 C58 -0.7(4) . . . . ?
C52 C51 C56 C55 1.6(4) . . . . ?
C52 C51 C56 C57 179.9(3) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 O4 179.4(3) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C51 -0.5(4) . . . . ?
C54 C55 C56 C57 -178.8(3) . . . . ?
C55 O4 C60 C61 -79.9(3) . . . . ?
C55 C56 C57 C58 177.5(3) . . . . ?
C56 C51 C52 C53 -1.7(4) . . . . ?
C56 C57 C58 C59 0.3(5) . . . . ?
C57 C58 C59 C50 0.4(5) . . . . ?
C59 C50 C51 C52 -179.3(3) . . . . ?
C59 C50 C51 C56 0.1(4) . . . . ?
C60 O4 C55 C54 5.7(4) . . . . ?
C60 O4 C55 C56 -174.4(2) . . . . ?
C61 O5 C62 C63 -83.5(3) . . . . ?
C62 O5 C61 C60 -171.2(3) . . . . ?
C63 O6 C64 C65 0.6(4) . . . . ?
C63 O6 C64 C69 -179.2(3) . . . . ?
C64 O6 C63 C62 171.4(2) . . . . ?
C64 C65 C66 C67 0.3(5) . . . . ?
C65 C64 C69 C68 1.6(4) . . . . ?
C65 C66 C67 N6 -175.3(3) . . . . ?
C65 C66 C67 C68 2.5(5) . . . . ?
C66 C67 C68 C69 -3.1(4) . . . . ?
C66 C67 C68 C70 177.7(3) . . . . ?
C67 N6 C37 C38 87.7(3) . . . . ?
C67 N6 C39 C40 -57.0(4) . . . . ?
C67 C68 C69 C64 1.1(4) . . . . ?
C67 C68 C70 N5 -23.2(4) . . . . ?
C69 C64 C65 C66 -2.3(4) . . . . ?
C69 C68 C70 N5 157.6(3) . . . . ?
C70 N5 C38 C37 -49.5(4) . . . . ?
C70 N5 C45 C40 93.7(4) . . . . ?
C70 N5 C45 C44 -89.3(4) . . . . ?
C70 C68 C69 C64 -179.6(3) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N2 C9 C10 C6 0.2(5) . . . . ?
N2 C11 C12 C13 92.0(4) . . . . ?
N2 C11 C12 C17 -85.6(4) . . . . ?
N3 C19 C20 C21 0.6(5) . . . . ?
N4 C27 C28 C24 0.7(5) . . . . ?
N4 C29 C30 C31 85.5(4) . . . . ?
N4 C29 C30 C35 -89.8(4) . . . . ?
C1 N1 C5 C4 1.7(4) . . . . ?
C1 N1 C36 C33 -101.1(3) . . . . ?
C1 C2 C3 C4 1.7(4) . . . . ?
C1 C2 C3 C6 -175.8(3) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C2 C3 C6 C7 32.3(4) . . . . ?
C2 C3 C6 C10 -151.8(3) . . . . ?
C3 C4 C5 N1 0.2(4) . . . . ?
C3 C6 C7 C8 172.3(3) . . . . ?
C3 C6 C10 C9 -172.9(3) . . . . ?
C4 C3 C6 C7 -145.1(3) . . . . ?
C4 C3 C6 C10 30.8(4) . . . . ?
C5 N1 C1 C2 -1.9(5) . . . . ?
C5 N1 C36 C33 73.6(3) . . . . ?
C6 C3 C4 C5 175.7(3) . . . . ?
C6 C7 C8 N2 1.1(5) . . . . ?
C7 C6 C10 C9 3.1(5) . . . . ?
C8 N2 C9 C10 -3.0(5) . . . . ?
C8 N2 C11 C12 71.1(4) . . . . ?
C9 N2 C8 C7 2.3(5) . . . . ?
C9 N2 C11 C12 -104.1(3) . . . . ?
C10 C6 C7 C8 -3.7(5) . . . . ?
C11 N2 C8 C7 -172.9(3) . . . . ?
C11 N2 C9 C10 172.1(3) . . . . ?
C11 C12 C13 C14 -173.6(3) . . . . ?
C11 C12 C17 C16 174.5(3) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C12 C17 C16 -3.1(5) . . . . ?
C13 C14 C15 C16 -3.6(5) . . . . ?
C13 C14 C15 C18 171.8(3) . . . . ?
C14 C15 C16 C17 4.5(4) . . . . ?
C14 C15 C18 N3 -89.0(4) . . . . ?
C15 C16 C17 C12 -1.2(5) . . . . ?
C16 C15 C18 N3 86.3(4) . . . . ?
C17 C12 C13 C14 4.0(5) . . . . ?
C18 N3 C19 C20 -171.7(3) . . . . ?
C18 N3 C23 C22 171.3(3) . . . . ?
C18 C15 C16 C17 -170.9(3) . . . . ?
C19 N3 C18 C15 91.2(4) . . . . ?
C19 N3 C23 C22 -2.4(5) . . . . ?
C19 C20 C21 C22 -2.6(4) . . . . ?
C19 C20 C21 C24 172.9(3) . . . . ?
C20 C21 C22 C23 2.0(4) . . . . ?
C20 C21 C24 C25 -15.3(4) . . . . ?
C20 C21 C24 C28 169.2(3) . . . . ?
C21 C22 C23 N3 0.4(5) . . . . ?
C21 C24 C25 C26 -173.1(3) . . . . ?
C21 C24 C28 C27 172.6(3) . . . . ?
C22 C21 C24 C25 160.0(3) . . . . ?
C22 C21 C24 C28 -15.5(4) . . . . ?
C23 N3 C18 C15 -82.5(4) . . . . ?
C23 N3 C19 C20 1.9(5) . . . . ?
C24 C21 C22 C23 -173.4(3) . . . . ?
C24 C25 C26 N4 0.4(5) . . . . ?
C25 C24 C28 C27 -3.1(5) . . . . ?
C26 N4 C27 C28 2.3(5) . . . . ?
C26 N4 C29 C30 -75.3(4) . . . . ?
C27 N4 C26 C25 -2.9(5) . . . . ?
C27 N4 C29 C30 102.2(3) . . . . ?
C28 C24 C25 C26 2.6(5) . . . . ?
C29 N4 C26 C25 174.6(3) . . . . ?
C29 N4 C27 C28 -175.1(3) . . . . ?
C29 C30 C31 C32 -172.0(3) . . . . ?
C29 C30 C35 C34 171.9(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C30 C35 C34 -3.5(5) . . . . ?
C31 C32 C33 C34 -3.8(5) . . . . ?
C31 C32 C33 C36 170.3(3) . . . . ?
C32 C33 C34 C35 3.6(5) . . . . ?
C32 C33 C36 N1 -88.1(3) . . . . ?
C33 C34 C35 C30 0.0(5) . . . . ?
C34 C33 C36 N1 85.9(3) . . . . ?
C35 C30 C31 C32 3.4(5) . . . . ?
C36 N1 C1 C2 172.5(3) . . . . ?
C36 N1 C5 C4 -172.8(3) . . . . ?
C36 C33 C34 C35 -170.5(3) . . . . ?
