#------------------------------------------------------------------------------
#$Date: 2024-10-04 20:19:52 +0200 (Fri 04 de Oct de 2024) $
#$Revision: 295055 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717153.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_7717153
loop_
_publ_author_name
'Pradhan, Sourav Ranjan'
'Prasad, Chetan Kumar'
'Das, Mainak'
'Srinivasan, A.'
_publ_section_title
;
 De novo fabrication of higher arene ring incorporated contorted
 calix[2]phyrin(2.2.1.1.1) and its F− bound complex
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              15258
_journal_page_last               15263
_journal_paper_doi               10.1039/D4DT01903B
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'F, H2 O, C45 H40 N2, C16 H36 N'
_chemical_formula_sum            'C61 H78 F N3 O'
_chemical_formula_weight         888.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.367(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0491(11)
_cell_length_b                   21.1710(12)
_cell_length_c                   18.6212(16)
_cell_measurement_reflns_used    7690
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8800
_cell_measurement_theta_min      3.8900
_cell_volume                     5314.1(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_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   -105.00 -35.00   0.50    7.00    --  -38.50 -37.00 -43.00  140
  2  ω    -42.00  28.00   0.50    7.00    --  -38.50  37.00 112.00  140
  3  ω     45.00 115.00   0.50    7.00    --   48.06  37.00 112.00  140
  4  ω    -18.00  51.00   0.50    7.00    --   48.06 -37.00 -43.00  138
  5  ω    100.00 169.00   0.50   28.00    --  102.63  37.00 112.00  138
  6  ω     36.00 106.00   0.50   28.00    --  102.63 -37.00 -43.00  140
  7  ω    -50.00  24.00   0.50    7.00    --  -38.50  57.00-180.00  148
  8  ω    -50.00  24.00   0.50    7.00    --  -38.50  57.00-120.00  148
  9  ω   -104.00 -46.00   0.50    7.00    --  -38.50 -19.00  60.00  116
 10  ω     48.00 111.00   0.50    7.00    --   48.06  37.00-150.00  126
 11  ω     43.00 105.00   0.50   28.00    --  102.63 -45.00  30.00  124
 12  ω     99.00 163.00   0.50   28.00    --  102.63  45.00-180.00  128
 13  ω     96.00 152.00   0.50   28.00    --  102.63  15.00-180.00  112
 14  ω    102.00 155.00   0.50   28.00    --  102.63  30.00   0.00  106
 15  ω     74.00 118.00   0.50   28.00    --  102.63-125.00-150.00   88
 16  ω     40.00 114.00   0.50   28.00    --  102.63 -61.00-180.00  148
 17  ω     99.00 166.00   0.50   28.00    --  102.63  45.00-120.00  134
 18  ω     40.00 107.00   0.50   28.00    --  102.63 -45.00-150.00  134
 19  ω     47.00 108.00   0.50   28.00    --  102.63 -61.00  30.00  122
 20  ω    114.00 146.00   0.50   28.00    --  102.63  45.00-150.00   64
 21  ω     37.00  78.00   0.50   28.00    --  102.63 -30.00 150.00   82
 22  ω     41.00 115.00   0.50   28.00    --  102.63-125.00 -30.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0583574000
_diffrn_orient_matrix_UB_12      -0.0283779000
_diffrn_orient_matrix_UB_13      0.0758374000
_diffrn_orient_matrix_UB_21      0.0837222000
_diffrn_orient_matrix_UB_22      -0.0196389000
_diffrn_orient_matrix_UB_23      -0.0338871000
_diffrn_orient_matrix_UB_31      0.0514240000
_diffrn_orient_matrix_UB_32      0.0640872000
_diffrn_orient_matrix_UB_33      0.0230461000
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.994
_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       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35027
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.780
_diffrn_reflns_theta_min         3.888
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.680
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+22.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2604
_refine_ls_wR_factor_ref         0.2854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7027
_reflns_number_total             10615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01903b2.cif
_cod_data_source_block           assncalpyrf
_cod_database_code               7717153
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C100 H100 N100 F100 '
_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   0.950
_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, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C59-C61
 2.5 with sigma of 0.02
 C64-C61
 3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C58) = Uanis(C59) = Uanis(C64) = Uanis(C60) = Uanis(C62) =
Uanis(C63)
4. Others
 Fixed Sof: H58C(0.5) H58D(0.5) H58A(0.5) H58B(0.5) C64(0.5) H64A(0.5)
 H64B(0.5) C59(0.5) H59A(0.5) H59B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C60(0.5)
 H60A(0.5) H60B(0.5) C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C61(0.5) H61A(0.5)
 H61B(0.5) H61C(0.5)
5.a Free rotating group:
 O1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 C18(H18), C8(H8)
5.c Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C53(H53A,H53B), C49(H49A,H49B), C57(H57A,H57B), C48(H48A,
 H48B), C58(H58C,H58D), C58(H58A,H58B), C37(H37A,H37B), C55(H55A,H55B),
 C56(H56A,H56B), C47(H47A,H47B), C52(H52A,H52B), C51(H51A,H51B), C64(H64A,H64B),
  C59(H59A,H59B), C63(H63A,H63B), C60(H60A,H60B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C27(H27), C26(H26), C29(H29), C28(H28), C20(H20), C23(H23),
 C22(H22), C4(H4), C3(H3), C10(H10), C6(H6), C16(H16), C21(H21), C45(H45),
 C41(H41), C5(H5), C11(H11), C43(H43), C15(H15), C42(H42), C44(H44), C35(H35),
 C31(H31), C34(H34), C33(H33), C32(H32)
5.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C36(H36A,H36B,
 H36C), C50(H50A,H50B,H50C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C)
;
_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 2.847
_oxdiff_exptl_absorpt_empirical_full_min 0.352
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
F1 F 0.3332(2) 0.62413(13) 0.73726(15) 0.0489(7) Uani 1 1 d . . . . .
O1 O 0.3967(3) 0.61521(19) 0.8830(2) 0.0669(11) Uani 1 1 d G . . . .
H1A H 0.3747 0.6176 0.8345 0.100 Uiso 1 1 d G U . . .
H1B H 0.3780 0.5796 0.8981 0.100 Uiso 1 1 d G U . . .
N1 N 0.1754(3) 0.55415(19) 0.6725(2) 0.0453(9) Uani 1 1 d . . . . .
H1 H 0.2235 0.5819 0.6884 0.054 Uiso 1 1 calc R U . . .
N2 N 0.3940(3) 0.52386(19) 0.6769(2) 0.0461(9) Uani 1 1 d . . . . .
H2 H 0.3789 0.5617 0.6900 0.055 Uiso 1 1 calc R U . . .
N3 N 0.4311(4) 0.7792(2) 0.7260(3) 0.0604(12) Uani 1 1 d . . . . .
C27 C 0.2498(3) 0.4573(2) 0.8131(3) 0.0422(10) Uani 1 1 d . . . . .
H27 H 0.2005 0.4550 0.7662 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3476(3) 0.4426(2) 0.8175(3) 0.0426(11) Uani 1 1 d . . . . .
H26 H 0.3639 0.4308 0.7732 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4224(4) 0.4446(2) 0.8848(3) 0.0431(11) Uani 1 1 d . . . . .
C24 C 0.5273(3) 0.4278(2) 0.8887(3) 0.0430(11) Uani 1 1 d . . . . .
C29 C 0.2971(4) 0.4755(2) 0.9448(3) 0.0453(11) Uani 1 1 d . . . . .
H29 H 0.2805 0.4868 0.9892 0.054 Uiso 1 1 calc R U . . .
C1 C 0.2233(3) 0.4754(2) 0.8772(3) 0.0441(11) Uani 1 1 d . . . . .
C18 C 0.5339(3) 0.5124(2) 0.7908(3) 0.0438(11) Uani 1 1 d . . . . .
H18 H 0.4854 0.5330 0.8136 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3951(4) 0.4594(2) 0.9494(3) 0.0451(11) Uani 1 1 d . . . . .
H28 H 0.4435 0.4585 0.9968 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5788(4) 0.4568(2) 0.8425(3) 0.0442(11) Uani 1 1 d . . . . .
C17 C 0.4748(4) 0.4895(2) 0.7153(3) 0.0466(11) Uani 1 1 d . . . . .
C40 C 0.6110(4) 0.5628(2) 0.7893(3) 0.0451(11) Uani 1 1 d . . . . .
C8 C 0.1038(4) 0.5773(2) 0.7761(3) 0.0467(11) Uani 1 1 d . . . . .
H8 H 0.1754 0.5834 0.8034 0.056 Uiso 1 1 calc R U . . .
C2 C 0.1177(3) 0.4898(2) 0.8736(3) 0.0430(11) Uani 1 1 d . . . . .
C20 C 0.6741(4) 0.4354(2) 0.8459(3) 0.0490(12) Uani 1 1 d . . . . .
H20 H 0.7086 0.4536 0.8139 0.059 Uiso 1 1 calc R U . . .
C7 C 0.0606(4) 0.5359(2) 0.8264(3) 0.0461(11) Uani 1 1 d . . . . .
C9 C 0.1013(4) 0.5437(2) 0.7050(3) 0.0453(11) Uani 1 1 d . . . . .
C23 C 0.5747(4) 0.3814(2) 0.9386(3) 0.0483(12) Uani 1 1 d . . . . .
H23 H 0.5411 0.3626 0.9709 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6710(4) 0.3618(2) 0.9425(3) 0.0503(12) Uani 1 1 d . . . . .
H22 H 0.7029 0.3305 0.9776 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1652(4) 0.5158(2) 0.6118(3) 0.0508(12) Uani 1 1 d . . . . .
C4 C -0.0236(4) 0.4636(3) 0.9201(3) 0.0547(13) Uani 1 1 d . . . . .
H4 H -0.0521 0.4388 0.9513 0.066 Uiso 1 1 calc R U . . .
C3 C 0.0755(4) 0.4543(2) 0.9206(3) 0.0488(12) Uani 1 1 d . . . . .
H3 H 0.1146 0.4237 0.9533 0.059 Uiso 1 1 calc R U . . .
C10 C 0.0391(4) 0.4993(2) 0.6627(3) 0.0521(12) Uani 1 1 d . . . . .
H10 H -0.0201 0.4835 0.6713 0.062 Uiso 1 1 calc R U . . .
C6 C -0.0374(4) 0.5442(3) 0.8279(3) 0.0556(13) Uani 1 1 d . . . . .
H6 H -0.0770 0.5752 0.7963 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4745(4) 0.4348(3) 0.6756(3) 0.0555(13) Uani 1 1 d . . . . .
H16 H 0.5228 0.4022 0.6879 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7190(4) 0.3881(2) 0.8951(3) 0.0517(13) Uani 1 1 d . . . . .
H21 H 0.7835 0.3738 0.8960 0.062 Uiso 1 1 calc R U . . .
C45 C 0.6410(4) 0.6037(3) 0.8497(3) 0.0560(13) Uani 1 1 d . . . . .
H45 H 0.6132 0.5999 0.8905 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6518(4) 0.5701(3) 0.7306(3) 0.0545(13) Uani 1 1 d . . . . .
H41 H 0.6316 0.5429 0.6885 0.065 Uiso 1 1 calc R U . . .
C30 C 0.0582(4) 0.6434(2) 0.7623(3) 0.0539(13) Uani 1 1 d . . . . .
C5 C -0.0787(4) 0.5087(3) 0.8739(3) 0.0599(14) Uani 1 1 d . . . . .
H5 H -0.1456 0.5157 0.8734 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3396(4) 0.4912(3) 0.6148(3) 0.0526(13) Uani 1 1 d . . . . .
C11 C 0.0790(4) 0.4812(2) 0.6040(3) 0.0536(13) Uani 1 1 d . . . . .
H11 H 0.0519 0.4509 0.5662 0.064 Uiso 1 1 calc R U . . .
C43 C 0.7522(4) 0.6562(3) 0.7922(4) 0.0619(15) Uani 1 1 d . . . . .
H43 H 0.8009 0.6876 0.7936 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2409(4) 0.5161(3) 0.5666(3) 0.0550(13) Uani 1 1 d . . . . .
C15 C 0.3890(4) 0.4358(3) 0.6130(3) 0.0592(14) Uani 1 1 d . . . . .
H15 H 0.3695 0.4037 0.5762 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7228(4) 0.6172(3) 0.7321(4) 0.0602(15) Uani 1 1 d . . . . .
H42 H 0.7502 0.6218 0.6912 0.072 Uiso 1 1 calc R U . . .
C38 C 0.2539(4) 0.5847(3) 0.5434(3) 0.0618(15) Uani 1 1 d . . . . .
H38A H 0.2811 0.6103 0.5891 0.074 Uiso 1 1 calc R U . . .
H38B H 0.3030 0.5853 0.5143 0.074 Uiso 1 1 calc R U . . .
C44 C 0.7115(5) 0.6504(3) 0.8512(4) 0.0635(15) Uani 1 1 d . . . . .
H44 H 0.7315 0.6782 0.8928 0.076 Uiso 1 1 calc R U . . .
C35 C -0.0153(4) 0.6591(3) 0.6986(4) 0.0640(15) Uani 1 1 d . . . . .
H35 H -0.0404 0.6277 0.6617 0.077 Uiso 1 1 calc R U . . .
C53 C 0.4705(5) 0.7250(3) 0.6889(3) 0.0609(15) Uani 1 1 d . . . . .
H53A H 0.5353 0.7114 0.7225 0.073 Uiso 1 1 calc R U . . .
H53B H 0.4243 0.6889 0.6830 0.073 Uiso 1 1 calc R U . . .
C49 C 0.5001(5) 0.8353(3) 0.7379(4) 0.0658(16) Uani 1 1 d . . . . .
H49A H 0.5013 0.8517 0.6884 0.079 Uiso 1 1 calc R U . . .
H49B H 0.4727 0.8690 0.7631 0.079 Uiso 1 1 calc R U . . .
C57 C 0.3296(5) 0.8020(3) 0.6761(4) 0.0690(17) Uani 1 1 d . . . . .
H57A H 0.3055 0.8360 0.7031 0.083 Uiso 1 1 calc R U . . .
H57B H 0.3396 0.8207 0.6301 0.083 Uiso 1 1 calc R U . . .
C48 C 0.6048(5) 0.8219(3) 0.7833(4) 0.0715(17) Uani 1 1 d . . . . .
H48A H 0.6048 0.8088 0.8343 0.086 Uiso 1 1 calc R U . . .
H48B H 0.6313 0.7864 0.7602 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1575(5) 0.6151(3) 0.4967(3) 0.0684(16) Uani 1 1 d . . . . .
H39A H 0.1310 0.5909 0.4506 0.103 Uiso 1 1 calc R U . . .
H39B H 0.1708 0.6586 0.4841 0.103 Uiso 1 1 calc R U . . .
H39C H 0.1089 0.6155 0.5255 0.103 Uiso 1 1 calc R U . . .
C58 C 0.4218(6) 0.7542(3) 0.8006(4) 0.0801(15) Uani 1 1 d . . . . .
H58C H 0.4877 0.7534 0.8380 0.096 Uiso 0.5 1 calc R U P A 1
H58D H 0.3948 0.7107 0.7944 0.096 Uiso 0.5 1 calc R U P A 1
H58A H 0.3678 0.7225 0.7897 0.096 Uiso 0.5 1 calc R U P B -1
H58B H 0.4841 0.7317 0.8257 0.096 Uiso 0.5 1 calc R U P B -1
C37 C 0.2014(5) 0.4734(3) 0.4975(3) 0.0713(18) Uani 1 1 d . . . . .
H37A H 0.2011 0.4292 0.5150 0.086 Uiso 1 1 calc R U . . .
H37B H 0.1318 0.4853 0.4728 0.086 Uiso 1 1 calc R U . . .
C31 C 0.0935(6) 0.6903(3) 0.8148(4) 0.0753(18) Uani 1 1 d . . . . .
H31 H 0.1439 0.6805 0.8594 0.090 Uiso 1 1 calc R U . . .
C55 C 0.1542(5) 0.7785(3) 0.6001(4) 0.0730(18) Uani 1 1 d . . . . .
H55A H 0.1022 0.7455 0.5905 0.088 Uiso 1 1 calc R U . . .
H55B H 0.1309 0.8147 0.6243 0.088 Uiso 1 1 calc R U . . .
C34 C -0.0535(5) 0.7198(3) 0.6871(4) 0.0771(19) Uani 1 1 d . . . . .
H34 H -0.1053 0.7293 0.6433 0.093 Uiso 1 1 calc R U . . .
C56 C 0.2495(5) 0.7522(3) 0.6534(4) 0.0743(18) Uani 1 1 d . . . . .
H56A H 0.2347 0.7355 0.6988 0.089 Uiso 1 1 calc R U . . .
H56B H 0.2739 0.7168 0.6288 0.089 Uiso 1 1 calc R U . . .
C47 C 0.6713(5) 0.8780(3) 0.7886(4) 0.0765(19) Uani 1 1 d . . . . .
H47A H 0.6456 0.9134 0.8124 0.092 Uiso 1 1 calc R U . . .
H47B H 0.6710 0.8914 0.7376 0.092 Uiso 1 1 calc R U . . .
C52 C 0.4839(6) 0.7412(3) 0.6130(4) 0.082(2) Uani 1 1 d . . . . .
H52A H 0.4212 0.7592 0.5809 0.098 Uiso 1 1 calc R U . . .
H52B H 0.5361 0.7739 0.6194 0.098 Uiso 1 1 calc R U . . .
C33 C -0.0166(7) 0.7663(3) 0.7390(5) 0.089(2) Uani 1 1 d . . . . .
H33 H -0.0414 0.8082 0.7304 0.107 Uiso 1 1 calc R U . . .
C32 C 0.0565(7) 0.7520(3) 0.8035(4) 0.094(2) Uani 1 1 d . . . . .
H32 H 0.0816 0.7837 0.8400 0.112 Uiso 1 1 calc R U . . .
C54 C 0.1682(5) 0.8003(3) 0.5254(4) 0.084(2) Uani 1 1 d . . . . .
H54A H 0.1039 0.8125 0.4916 0.127 Uiso 1 1 calc R U . . .
H54B H 0.1964 0.7658 0.5030 0.127 Uiso 1 1 calc R U . . .
H54C H 0.2132 0.8366 0.5339 0.127 Uiso 1 1 calc R U . . .
C46 C 0.7767(5) 0.8633(4) 0.8338(5) 0.091(2) Uani 1 1 d . . . . .
H46A H 0.8029 0.8289 0.8096 0.137 Uiso 1 1 calc R U . . .
H46B H 0.7773 0.8505 0.8845 0.137 Uiso 1 1 calc R U . . .
H46C H 0.8181 0.9010 0.8364 0.137 Uiso 1 1 calc R U . . .
C36 C 0.2589(6) 0.4755(4) 0.4395(4) 0.094(2) Uani 1 1 d . . . . .
H36A H 0.2325 0.4436 0.4009 0.142 Uiso 1 1 calc R U . . .
H36B H 0.3291 0.4668 0.4638 0.142 Uiso 1 1 calc R U . . .
H36C H 0.2522 0.5175 0.4165 0.142 Uiso 1 1 calc R U . . .
C51 C 0.5117(7) 0.6853(4) 0.5753(4) 0.098(3) Uani 1 1 d . . . . .
H51A H 0.4592 0.6528 0.5687 0.118 Uiso 1 1 calc R U . . .
H51B H 0.5740 0.6672 0.6076 0.118 Uiso 1 1 calc R U . . .
C50 C 0.5260(10) 0.7014(6) 0.4988(6) 0.164(5) Uani 1 1 d . . . . .
H50A H 0.5231 0.6626 0.4696 0.246 Uiso 1 1 calc R U . . .
H50B H 0.5906 0.7217 0.5058 0.246 Uiso 1 1 calc R U . . .
H50C H 0.4733 0.7303 0.4720 0.246 Uiso 1 1 calc R U . . .
C64 C 0.3474(12) 0.8012(7) 0.8280(7) 0.0801(15) Uani 0.5 1 d D . P C 1
H64A H 0.2763 0.7913 0.8061 0.096 Uiso 0.5 1 calc R U P C 1
H64B H 0.3606 0.8466 0.8223 0.096 Uiso 0.5 1 calc R U P C 1
C59 C 0.4020(13) 0.8005(7) 0.8547(7) 0.0801(15) Uani 0.5 1 d D . P C -1
H59A H 0.3679 0.8375 0.8263 0.096 Uiso 0.5 1 calc R U P C -1
H59B H 0.4665 0.8153 0.8875 0.096 Uiso 0.5 1 calc R U P C -1
C63 C 0.4009(13) 0.7702(7) 0.9276(8) 0.0801(15) Uani 0.5 1 d . . P C 1
H63A H 0.3902 0.7242 0.9308 0.096 Uiso 0.5 1 calc R U P C 1
H63B H 0.4725 0.7798 0.9473 0.096 Uiso 0.5 1 calc R U P C 1
C60 C 0.3393(13) 0.7765(7) 0.9048(8) 0.0801(15) Uani 0.5 1 d . . P C -1
H60A H 0.3238 0.7310 0.8970 0.096 Uiso 0.5 1 calc R U P C -1
H60B H 0.2770 0.8008 0.8971 0.096 Uiso 0.5 1 calc R U P C -1
C62 C 0.3365(13) 0.8097(6) 0.9694(8) 0.0801(15) Uani 0.5 1 d . . P C 1
H62A H 0.2662 0.8063 0.9417 0.120 Uiso 0.5 1 calc R U P C 1
H62B H 0.3568 0.8541 0.9722 0.120 Uiso 0.5 1 calc R U P C 1
H62C H 0.3468 0.7930 1.0201 0.120 Uiso 0.5 1 calc R U P C 1
C61 C 0.4142(12) 0.7899(6) 0.9836(6) 0.0801(15) Uani 0.5 1 d D . P C -1
H61A H 0.4233 0.8355 0.9909 0.120 Uiso 0.5 1 calc R U P C -1
H61B H 0.4782 0.7701 0.9863 0.120 Uiso 0.5 1 calc R U P C -1
H61C H 0.3879 0.7723 1.0228 0.120 Uiso 0.5 1 calc R U P C -1
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'
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
H1A O1 H1B 109.5 . . ?
C9 N1 H1 124.6 . . ?
C9 N1 C12 110.9(4) . . ?
C12 N1 H1 124.6 . . ?
C17 N2 H2 124.6 . . ?
C17 N2 C14 110.7(4) . . ?
C14 N2 H2 124.6 . . ?
C53 N3 C57 110.9(5) . . ?
C53 N3 C58 106.7(4) . . ?
C49 N3 C53 111.0(5) . . ?
C49 N3 C57 106.7(4) . . ?
C49 N3 C58 110.8(5) . . ?
C58 N3 C57 110.8(5) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C1 120.5(5) . . ?
C1 C27 H27 119.7 . . ?
C27 C26 H26 119.0 . . ?
C27 C26 C25 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 C28 117.5(4) . . ?
C28 C25 C24 121.1(4) . . ?
C19 C24 C25 122.2(4) . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 C19 119.0(4) . . ?
C1 C29 H29 119.1 . . ?
C1 C29 C28 121.7(5) . . ?
C28 C29 H29 119.1 . . ?
C27 C1 C2 121.1(4) . . ?
C29 C1 C27 117.7(4) . . ?
C29 C1 C2 121.1(4) . . ?
C19 C18 H18 106.0 . . ?
C17 C18 H18 106.0 . . ?
C17 C18 C19 111.2(4) . . ?
C17 C18 C40 114.7(4) . . ?
C40 C18 H18 106.0 . . ?
C40 C18 C19 112.3(4) . . ?
C25 C28 C29 120.4(5) . . ?
C25 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C19 C18 121.6(4) . . ?
C20 C19 C24 118.7(4) . . ?
C20 C19 C18 119.6(4) . . ?
N2 C17 C18 118.5(4) . . ?
N2 C17 C16 106.9(5) . . ?
C16 C17 C18 134.0(5) . . ?
C45 C40 C18 118.5(4) . . ?
C41 C40 C18 123.2(5) . . ?
C41 C40 C45 118.3(5) . . ?
C7 C8 H8 106.3 . . ?
C7 C8 C30 114.1(4) . . ?
C9 C8 H8 106.3 . . ?
C9 C8 C7 110.9(4) . . ?
C9 C8 C30 112.5(4) . . ?
C30 C8 H8 106.3 . . ?
C7 C2 C1 123.5(4) . . ?
C7 C2 C3 119.7(4) . . ?
C3 C2 C1 116.8(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C2 C7 C8 121.9(4) . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 C2 117.8(5) . . ?
N1 C9 C8 119.2(4) . . ?
N1 C9 C10 107.4(4) . . ?
C10 C9 C8 133.3(5) . . ?
C24 C23 H23 119.3 . . ?
C24 C23 C22 121.3(5) . . ?
C22 C23 H23 119.3 . . ?
C23 C22 H22 120.3 . . ?
C21 C22 C23 119.4(5) . . ?
C21 C22 H22 120.3 . . ?
N1 C12 C11 106.6(5) . . ?
N1 C12 C13 121.7(5) . . ?
C11 C12 C13 131.7(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.0(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C9 C10 H10 126.3 . . ?
C9 C10 C11 107.5(5) . . ?
C11 C10 H10 126.3 . . ?
C7 C6 H6 118.9 . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C17 C16 H16 126.2 . . ?
C17 C16 C15 107.6(5) . . ?
C15 C16 H16 126.2 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.7(5) . . ?
C44 C45 H45 119.6 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 121.0(5) . . ?
C42 C41 H41 119.5 . . ?
C35 C30 C8 122.8(5) . . ?
C35 C30 C31 117.9(5) . . ?
C31 C30 C8 119.3(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N2 C14 C13 121.4(4) . . ?
C15 C14 N2 106.5(5) . . ?
C15 C14 C13 131.9(5) . . ?
C12 C11 C10 107.5(5) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C12 C13 C38 108.2(4) . . ?
C12 C13 C37 108.3(5) . . ?
C14 C13 C12 109.5(4) . . ?
C14 C13 C38 109.4(5) . . ?
C14 C13 C37 110.1(5) . . ?
C38 C13 C37 111.3(5) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 C16 108.1(5) . . ?
C14 C15 H15 125.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(5) . . ?
C43 C42 H42 120.1 . . ?
C13 C38 H38A 108.8 . . ?
C13 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C13 113.6(5) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C45 C44 H44 120.1 . . ?
C43 C44 C45 119.9(6) . . ?
C43 C44 H44 120.1 . . ?
C30 C35 H35 119.3 . . ?
C30 C35 C34 121.3(6) . . ?
C34 C35 H35 119.3 . . ?
N3 C53 H53A 108.7 . . ?
N3 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C52 C53 N3 114.1(5) . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
N3 C49 H49A 108.6 . . ?
N3 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
C48 C49 N3 114.9(5) . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
N3 C57 H57A 108.3 . . ?
N3 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C56 C57 N3 116.0(5) . . ?
C56 C57 H57A 108.3 . . ?
C56 C57 H57B 108.3 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C47 C48 C49 112.5(6) . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C58 H58C 110.2 . . ?
N3 C58 H58D 110.2 . . ?
N3 C58 H58A 107.8 . . ?
N3 C58 H58B 107.8 . . ?
N3 C58 C64 107.6(6) . . ?
H58C C58 H58D 108.5 . . ?
H58C C58 H58A 130.0 . . ?
H58C C58 H58B 29.8 . . ?
H58D C58 H58A 25.7 . . ?
H58D C58 H58B 82.4 . . ?
H58A C58 H58B 107.1 . . ?
C64 C58 H58C 110.2 . . ?
C64 C58 H58D 110.2 . . ?
C64 C58 H58A 87.5 . . ?
C64 C58 H58B 134.9 . . ?
C59 C58 N3 118.0(7) . . ?
C59 C58 H58C 81.4 . . ?
C59 C58 H58D 123.5 . . ?
C59 C58 H58A 107.8 . . ?
C59 C58 H58B 107.8 . . ?
C59 C58 C64 28.9(7) . . ?
C13 C37 H37A 108.3 . . ?
C13 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C36 C37 C13 115.9(6) . . ?
C36 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.3(7) . . ?
C32 C31 H31 119.3 . . ?
H55A C55 H55B 107.8 . . ?
C56 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
C54 C55 C56 112.8(6) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(7) . . ?
C33 C34 H34 119.9 . . ?
C57 C56 C55 112.0(5) . . ?
C57 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C48 C47 C46 111.6(6) . . ?
H47A C47 H47B 108.0 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C53 C52 H52A 109.2 . . ?
C53 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C51 C52 C53 112.3(6) . . ?
C51 C52 H52A 109.2 . . ?
C51 C52 H52B 109.2 . . ?
C34 C33 H33 120.1 . . ?
C34 C33 C32 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(7) . . ?
C33 C32 H32 120.3 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C52 C51 C50 112.6(7) . . ?
H51A C51 H51B 107.8 . . ?
C50 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C58 C64 H64A 113.8 . . ?
C58 C64 H64B 113.8 . . ?
C58 C64 C63 89.1(9) . . ?
H64A C64 H64B 111.0 . . ?
C59 C64 C58 65.8(16) . . ?
C59 C64 H64A 161.2 . . ?
C59 C64 H64B 84.7 . . ?
C59 C64 C63 48.2(14) . . ?
C59 C64 C60 74.0(16) . . ?
C63 C64 H64A 113.8 . . ?
C63 C64 H64B 113.8 . . ?
C60 C64 C58 107.7(10) . . ?
C60 C64 H64A 88.9 . . ?
C60 C64 H64B 119.3 . . ?
C60 C64 C63 26.3(7) . . ?
C58 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
C58 C59 C63 112.5(11) . . ?
C58 C59 C60 116.2(12) . . ?
C64 C59 C58 85.3(17) . . ?
C64 C59 H59A 53.8 . . ?
C64 C59 H59B 160.4 . . ?
C64 C59 C63 109(2) . . ?
C64 C59 C60 76.6(18) . . ?
H59A C59 H59B 107.4 . . ?
C63 C59 H59A 133.9 . . ?
C63 C59 H59B 79.6 . . ?
C63 C59 C60 32.8(8) . . ?
C60 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C64 C63 H63A 111.8 . . ?
C64 C63 H63B 111.8 . . ?
C59 C63 C64 23.0(8) . . ?
C59 C63 H63A 120.9 . . ?
C59 C63 H63B 88.9 . . ?
C59 C63 C62 111.7(12) . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 C64 53.2(14) . . ?
C60 C63 C59 75.7(16) . . ?
C60 C63 H63A 91.9 . . ?
C60 C63 H63B 158.1 . . ?
C60 C63 C62 61.8(15) . . ?
C60 C63 C61 107(2) . . ?
C62 C63 C64 100.0(11) . . ?
C62 C63 H63A 111.8 . . ?
C62 C63 H63B 111.8 . . ?
C61 C63 C64 135.5(15) . . ?
C61 C63 C59 131.2(15) . . ?
C61 C63 H63A 107.8 . . ?
C61 C63 H63B 71.6 . . ?
C61 C63 C62 45.3(11) . . ?
C64 C60 H60A 105.3 . . ?
C64 C60 H60B 89.0 . . ?
C64 C60 C61 126.5(13) . . ?
C59 C60 C64 29.5(8) . . ?
C59 C60 H60A 111.9 . . ?
C59 C60 H60B 111.9 . . ?
C59 C60 C61 99.2(12) . . ?
C63 C60 C64 100.5(18) . . ?
C63 C60 C59 71.5(16) . . ?
C63 C60 H60A 94.1 . . ?
C63 C60 H60B 151.2 . . ?
C63 C60 C62 85.5(17) . . ?
C63 C60 C61 41.5(14) . . ?
H60A C60 H60B 109.6 . . ?
C62 C60 C64 130.3(13) . . ?
C62 C60 C59 120.9(13) . . ?
C62 C60 H60A 123.7 . . ?
C62 C60 H60B 68.1 . . ?
C62 C60 C61 44.1(8) . . ?
C61 C60 H60A 111.9 . . ?
C61 C60 H60B 111.9 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C60 C62 C63 32.7(8) . . ?
C60 C62 H62A 77.3 . . ?
C60 C62 H62B 116.6 . . ?
C60 C62 H62C 127.9 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C62 C63 43.3(9) . . ?
C61 C62 C60 75.9(12) . . ?
C61 C62 H62A 149.4 . . ?
C61 C62 H62B 95.5 . . ?
C61 C62 H62C 76.7 . . ?
C63 C61 C60 31.6(11) . . ?
C63 C61 C62 91.4(15) . . ?
C63 C61 H61A 119.3 . . ?
C63 C61 H61B 78.0 . . ?
C63 C61 H61C 124.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C62 C61 C60 60.0(11) . . ?
C62 C61 H61A 75.2 . . ?
C62 C61 H61B 169.4 . . ?
C62 C61 H61C 76.9 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
O1 H1A 0.8702 . ?
O1 H1B 0.8700 . ?
N1 H1 0.8800 . ?
N1 C9 1.362(6) . ?
N1 C12 1.365(6) . ?
N2 H2 0.8800 . ?
N2 C17 1.368(6) . ?
N2 C14 1.378(6) . ?
N3 C53 1.521(7) . ?
N3 C49 1.510(7) . ?
N3 C57 1.543(8) . ?
N3 C58 1.526(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.388(6) . ?
C27 C1 1.399(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(7) . ?
C25 C24 1.497(6) . ?
C25 C28 1.397(7) . ?
C24 C19 1.411(7) . ?
C24 C23 1.387(7) . ?
C29 H29 0.9500 . ?
C29 C1 1.388(7) . ?
C29 C28 1.398(7) . ?
C1 C2 1.499(6) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(6) . ?
C18 C17 1.499(7) . ?
C18 C40 1.526(7) . ?
C28 H28 0.9500 . ?
C19 C20 1.398(7) . ?
C17 C16 1.373(7) . ?
C40 C45 1.387(7) . ?
C40 C41 1.380(7) . ?
C8 H8 1.0000 . ?
C8 C7 1.527(7) . ?
C8 C9 1.494(7) . ?
C8 C30 1.530(7) . ?
C2 C7 1.404(7) . ?
C2 C3 1.404(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C7 C6 1.396(7) . ?
C9 C10 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.398(7) . ?
C22 H22 0.9500 . ?
C22 C21 1.371(7) . ?
C12 C11 1.387(7) . ?
C12 C13 1.531(8) . ?
C4 H4 0.9500 . ?
C4 C3 1.403(7) . ?
C4 C5 1.371(8) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.415(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.383(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.419(7) . ?
C21 H21 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.393(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.405(7) . ?
C30 C35 1.377(8) . ?
C30 C31 1.383(8) . ?
C5 H5 0.9500 . ?
C14 C13 1.518(7) . ?
C14 C15 1.368(7) . ?
C11 H11 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.357(8) . ?
C43 C44 1.380(8) . ?
C13 C38 1.540(8) . ?
C13 C37 1.541(7) . ?
C15 H15 0.9500 . ?
C42 H42 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.531(7) . ?
C44 H44 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.387(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.516(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.503(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.512(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C47 1.496(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C64 1.626(16) . ?
C58 C59 1.488(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.521(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.530(8) . ?
C55 C54 1.528(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.374(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.514(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C51 1.485(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.376(11) . ?
C32 H32 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.532(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C59 0.79(2) . ?
C64 C63 1.910(19) . ?
C64 C60 1.556(17) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C63 1.504(17) . ?
C59 C60 1.54(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C60 0.860(19) . ?
C63 C62 1.59(2) . ?
C63 C61 1.088(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C62 1.403(18) . ?
C60 C61 1.57(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C61 1.129(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
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 C9 C10 C11 1.7(6) . . . . ?
N1 C12 C11 C10 -1.0(6) . . . . ?
N1 C12 C13 C14 66.1(6) . . . . ?
N1 C12 C13 C38 -53.0(6) . . . . ?
N1 C12 C13 C37 -173.8(5) . . . . ?
N2 C17 C16 C15 -1.9(6) . . . . ?
N2 C14 C13 C12 -66.1(7) . . . . ?
N2 C14 C13 C38 52.3(7) . . . . ?
N2 C14 C13 C37 174.9(5) . . . . ?
N2 C14 C15 C16 0.5(7) . . . . ?
N3 C53 C52 C51 -173.6(6) . . . . ?
N3 C49 C48 C47 175.9(5) . . . . ?
N3 C57 C56 C55 -176.2(5) . . . . ?
N3 C58 C64 C59 -116.5(17) . . . . ?
N3 C58 C64 C63 -160.2(8) . . . . ?
N3 C58 C64 C60 -179.0(10) . . . . ?
N3 C58 C59 C64 75.1(19) . . . . ?
N3 C58 C59 C63 -176.4(11) . . . . ?
N3 C58 C59 C60 147.7(11) . . . . ?
C27 C26 C25 C24 179.2(4) . . . . ?
C27 C26 C25 C28 2.7(7) . . . . ?
C27 C1 C2 C7 -57.1(7) . . . . ?
C27 C1 C2 C3 122.7(5) . . . . ?
C26 C27 C1 C29 -2.6(7) . . . . ?
C26 C27 C1 C2 -178.4(4) . . . . ?
C26 C25 C24 C19 54.0(7) . . . . ?
C26 C25 C24 C23 -125.2(5) . . . . ?
C26 C25 C28 C29 -4.0(7) . . . . ?
C25 C24 C19 C18 6.2(7) . . . . ?
C25 C24 C19 C20 -175.6(5) . . . . ?
C25 C24 C23 C22 177.2(5) . . . . ?
C24 C25 C28 C29 179.5(4) . . . . ?
C24 C19 C20 C21 -2.1(8) . . . . ?
C24 C23 C22 C21 -1.1(8) . . . . ?
C29 C1 C2 C7 127.1(5) . . . . ?
C29 C1 C2 C3 -53.1(6) . . . . ?
C1 C27 C26 C25 0.6(7) . . . . ?
C1 C29 C28 C25 2.1(7) . . . . ?
C1 C2 C7 C8 -2.3(7) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C18 C19 C20 C21 176.1(5) . . . . ?
C18 C17 C16 C15 169.2(5) . . . . ?
C18 C40 C45 C44 179.7(5) . . . . ?
C18 C40 C41 C42 -179.8(5) . . . . ?
C28 C25 C24 C19 -129.7(5) . . . . ?
C28 C25 C24 C23 51.1(6) . . . . ?
C28 C29 C1 C27 1.2(7) . . . . ?
C28 C29 C1 C2 177.1(4) . . . . ?
C19 C24 C23 C22 -2.0(7) . . . . ?
C19 C18 C17 N2 148.0(4) . . . . ?
C19 C18 C17 C16 -22.3(8) . . . . ?
C19 C18 C40 C45 -76.6(6) . . . . ?
C19 C18 C40 C41 103.9(6) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C17 N2 C14 C13 174.1(5) . . . . ?
C17 N2 C14 C15 -1.8(6) . . . . ?
C17 C18 C19 C24 -89.8(5) . . . . ?
C17 C18 C19 C20 92.1(5) . . . . ?
C17 C18 C40 C45 155.2(5) . . . . ?
C17 C18 C40 C41 -24.3(7) . . . . ?
C17 C16 C15 C14 0.9(7) . . . . ?
C40 C18 C19 C24 140.2(5) . . . . ?
C40 C18 C19 C20 -37.9(6) . . . . ?
C40 C18 C17 N2 -83.3(5) . . . . ?
C40 C18 C17 C16 106.4(7) . . . . ?
C40 C45 C44 C43 -0.1(9) . . . . ?
C40 C41 C42 C43 0.2(9) . . . . ?
C8 C7 C6 C5 -178.5(5) . . . . ?
C8 C9 C10 C11 -175.2(5) . . . . ?
C8 C30 C35 C34 -178.6(5) . . . . ?
C8 C30 C31 C32 177.8(6) . . . . ?
C2 C7 C6 C5 -0.1(8) . . . . ?
C7 C8 C9 N1 -146.1(4) . . . . ?
C7 C8 C9 C10 30.5(8) . . . . ?
C7 C8 C30 C35 -98.6(6) . . . . ?
C7 C8 C30 C31 83.2(6) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C7 C6 C5 C4 0.0(9) . . . . ?
C9 N1 C12 C11 2.1(6) . . . . ?
C9 N1 C12 C13 -177.7(4) . . . . ?
C9 C8 C7 C2 83.0(6) . . . . ?
C9 C8 C7 C6 -98.7(5) . . . . ?
C9 C8 C30 C35 28.8(7) . . . . ?
C9 C8 C30 C31 -149.4(5) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C23 C24 C19 C18 -174.7(4) . . . . ?
C23 C24 C19 C20 3.5(7) . . . . ?
C23 C22 C21 C20 2.5(8) . . . . ?
C12 N1 C9 C8 175.1(4) . . . . ?
C12 N1 C9 C10 -2.4(6) . . . . ?
C12 C13 C38 C39 -58.8(6) . . . . ?
C12 C13 C37 C36 171.0(5) . . . . ?
C3 C2 C7 C8 177.9(4) . . . . ?
C3 C2 C7 C6 -0.5(7) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C45 C40 C41 C42 0.7(8) . . . . ?
C41 C40 C45 C44 -0.8(8) . . . . ?
C30 C8 C7 C2 -148.8(5) . . . . ?
C30 C8 C7 C6 29.5(7) . . . . ?
C30 C8 C9 N1 84.8(5) . . . . ?
C30 C8 C9 C10 -98.6(7) . . . . ?
C30 C35 C34 C33 1.5(10) . . . . ?
C30 C31 C32 C33 0.1(12) . . . . ?
C5 C4 C3 C2 -1.3(8) . . . . ?
C14 N2 C17 C18 -170.4(4) . . . . ?
C14 N2 C17 C16 2.4(6) . . . . ?
C14 C13 C38 C39 -177.9(5) . . . . ?
C14 C13 C37 C36 -69.3(7) . . . . ?
C11 C12 C13 C14 -113.5(6) . . . . ?
C11 C12 C13 C38 127.3(6) . . . . ?
C11 C12 C13 C37 6.5(8) . . . . ?
C13 C12 C11 C10 178.7(5) . . . . ?
C13 C14 C15 C16 -174.8(6) . . . . ?
C15 C14 C13 C12 108.6(7) . . . . ?
C15 C14 C13 C38 -132.9(7) . . . . ?
C15 C14 C13 C37 -10.3(9) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C38 C13 C37 C36 52.1(7) . . . . ?
C44 C43 C42 C41 -1.0(9) . . . . ?
C35 C30 C31 C32 -0.5(10) . . . . ?
C35 C34 C33 C32 -1.9(11) . . . . ?
C53 N3 C49 C48 -56.9(7) . . . . ?
C53 N3 C57 C56 55.9(7) . . . . ?
C53 N3 C58 C64 -161.5(8) . . . . ?
C53 N3 C58 C59 169.2(9) . . . . ?
C53 C52 C51 C50 -179.6(8) . . . . ?
C49 N3 C53 C52 -59.6(7) . . . . ?
C49 N3 C57 C56 177.0(5) . . . . ?
C49 N3 C58 C64 77.5(9) . . . . ?
C49 N3 C58 C59 48.3(11) . . . . ?
C49 C48 C47 C46 -179.3(6) . . . . ?
C57 N3 C53 C52 58.8(7) . . . . ?
C57 N3 C49 C48 -177.9(5) . . . . ?
C57 N3 C58 C64 -40.7(9) . . . . ?
C57 N3 C58 C59 -70.0(10) . . . . ?
C58 N3 C53 C52 179.5(6) . . . . ?
C58 N3 C49 C48 61.5(7) . . . . ?
C58 N3 C57 C56 -62.3(7) . . . . ?
C58 C64 C59 C63 -112.2(15) . . . . ?
C58 C64 C59 C60 -118.4(9) . . . . ?
C58 C64 C60 C59 57.4(16) . . . . ?
C58 C64 C60 C63 47(2) . . . . ?
C58 C64 C60 C62 139.8(18) . . . . ?
C58 C64 C60 C61 82.7(17) . . . . ?
C58 C59 C63 C64 -93(2) . . . . ?
C58 C59 C63 C60 -103.9(19) . . . . ?
C58 C59 C63 C62 -155.2(13) . . . . ?
C58 C59 C63 C61 156(2) . . . . ?
C58 C59 C60 C64 -77.8(19) . . . . ?
C58 C59 C60 C63 91.3(19) . . . . ?
C58 C59 C60 C62 164.0(14) . . . . ?
C58 C59 C60 C61 122.6(13) . . . . ?
C37 C13 C38 C39 60.2(6) . . . . ?
C31 C30 C35 C34 -0.4(9) . . . . ?
C34 C33 C32 C31 1.1(12) . . . . ?
C54 C55 C56 C57 63.8(8) . . . . ?
C64 C58 C59 C63 108(2) . . . . ?
C64 C58 C59 C60 72.5(19) . . . . ?
C64 C59 C63 C60 -11(2) . . . . ?
C64 C59 C63 C62 -62(2) . . . . ?
C64 C59 C63 C61 -111(3) . . . . ?
C64 C59 C60 C63 169(2) . . . . ?
C64 C59 C60 C62 -118(2) . . . . ?
C64 C59 C60 C61 -159.6(19) . . . . ?
C64 C63 C60 C59 -5.4(12) . . . . ?
C64 C63 C60 C62 -130.2(14) . . . . ?
C64 C63 C60 C61 -134.7(14) . . . . ?
C64 C63 C62 C60 38.4(14) . . . . ?
C64 C63 C62 C61 -147.6(17) . . . . ?
C64 C63 C61 C60 54(2) . . . . ?
C64 C63 C61 C62 49(3) . . . . ?
C64 C60 C62 C63 -100(2) . . . . ?
C64 C60 C62 C61 -104(2) . . . . ?
C64 C60 C61 C63 -60(2) . . . . ?
C64 C60 C61 C62 113.1(18) . . . . ?
C59 C58 C64 C63 -43.7(15) . . . . ?
C59 C58 C64 C60 -62.5(16) . . . . ?
C59 C64 C60 C63 -10(2) . . . . ?
C59 C64 C60 C62 82(3) . . . . ?
C59 C64 C60 C61 25(2) . . . . ?
C59 C63 C60 C64 5.4(12) . . . . ?
C59 C63 C60 C62 -124.7(11) . . . . ?
C59 C63 C60 C61 -129.3(17) . . . . ?
C59 C63 C62 C60 59.0(17) . . . . ?
C59 C63 C62 C61 -127.1(19) . . . . ?
C59 C63 C61 C60 86(3) . . . . ?
C59 C63 C61 C62 80(2) . . . . ?
C59 C60 C62 C63 -65.2(19) . . . . ?
C59 C60 C62 C61 -69.5(17) . . . . ?
C59 C60 C61 C63 -48.0(19) . . . . ?
C59 C60 C61 C62 125.5(14) . . . . ?
C63 C64 C59 C58 112.2(15) . . . . ?
C63 C64 C59 C60 -6.2(13) . . . . ?
C63 C64 C60 C59 10(2) . . . . ?
C63 C64 C60 C62 93(3) . . . . ?
C63 C64 C60 C61 35.8(15) . . . . ?
C63 C59 C60 C64 -169(2) . . . . ?
C63 C59 C60 C62 72.7(19) . . . . ?
C63 C59 C60 C61 31.3(13) . . . . ?
C63 C60 C62 C61 -4.3(17) . . . . ?
C63 C60 C61 C62 174(3) . . . . ?
C63 C62 C61 C60 -3.4(14) . . . . ?
C60 C64 C59 C58 118.4(9) . . . . ?
C60 C64 C59 C63 6.2(13) . . . . ?
C60 C59 C63 C64 11(2) . . . . ?
C60 C59 C63 C62 -51.3(15) . . . . ?
C60 C59 C63 C61 -100(3) . . . . ?
C60 C63 C62 C61 174(2) . . . . ?
C60 C63 C61 C62 -6(2) . . . . ?
C60 C62 C61 C63 3.4(14) . . . . ?
C62 C63 C60 C64 130.2(14) . . . . ?
C62 C63 C60 C59 124.7(11) . . . . ?
C62 C63 C60 C61 -4.5(18) . . . . ?
C62 C63 C61 C60 6(2) . . . . ?
C62 C60 C61 C63 -174(3) . . . . ?
C61 C63 C60 C64 134.7(14) . . . . ?
C61 C63 C60 C59 129.3(17) . . . . ?
C61 C63 C60 C62 4.5(18) . . . . ?
C61 C63 C62 C60 -174(2) . . . . ?
C61 C60 C62 C63 4.3(17) . . . . ?
