#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:44:55 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134775.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_7134775
loop_
_publ_author_name
'Evans, Matthew J.'
'Jones, Cameron'
_publ_section_title
;
 Unsymmetrical bis(anilido)xanthene ligands: development and use in the
 preparation of magnesium diamide complexes.
;
_journal_issue                   63
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11814
_journal_page_last               11817
_journal_paper_doi               10.1039/d5cc03202d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C43 H58 N2 O'
_chemical_formula_sum            'C43 H58 N2 O'
_chemical_formula_weight         618.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     fmap
_audit_creation_date             2025-04-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.3550(10)
_cell_angle_beta                 102.2380(10)
_cell_angle_gamma                103.6610(10)
_cell_formula_units_Z            4
_cell_length_a                   9.99070(10)
_cell_length_b                   17.0201(2)
_cell_length_c                   23.3184(2)
_cell_measurement_reflns_used    50957
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.7400
_cell_measurement_theta_min      3.8950
_cell_volume                     3596.71(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_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, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w\ scans'
_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  0.0510
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            84525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.360
_diffrn_reflns_theta_min         3.914
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         15546
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0589
_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)+(0.0693P)²+2.3590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13710
_reflns_number_total             15546
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03202d2.cif
_cod_data_source_block           cj1743
_cod_depositor_comments
'Adding full bibliography for 7134774--7134781.cif.'
_cod_database_code               7134775
_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   0.914
_shelx_estimated_absorpt_t_min   0.748
_olex2_refinement_description
;
1. Restrained distances
 C28-C90
 1.52 with sigma of 0.01
 C90-C89
 1.54 with sigma of 0.01
 C39-C38
 1.54 with sigma of 0.01
 C28-C39
 1.52 with sigma of 0.01
 C87-C88
 1.54 with sigma of 0.01
 C88-C77
 1.52 with sigma of 0.01
 C85-C86
 1.54 with sigma of 0.01
 C86-C77
 1.52 with sigma of 0.01
 C90-C29 = C90-C27
 2.52 with sigma of 0.005
 C39-C29 = C39-C27
 2.52 with sigma of 0.005
 C28-C26
 2.42 with sigma of 0.01
 C28-C30
 2.41 with sigma of 0.01
 C86-C78
 2.52 with sigma of 0.04
 C88-C76
 2.52 with sigma of 0.04
 C88-C78
 2.52 with sigma of 0.04
 C86-C76
 2.52 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C28 \\sim C90 \\sim C89: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C28 \\sim C39 \\sim C38: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C77 \\sim C86 \\sim C85 \\sim C87 \\sim C88: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C85) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C28, C90, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C86, C85, C87, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C89)=Sof(H33)=Sof(H34)=Sof(H35)=Sof(C90)=Sof(H31)=Sof(H32)=1-FVAR(1)
 Sof(C38)=Sof(H28)=Sof(H29)=Sof(H30)=Sof(C39)=Sof(H26)=Sof(H27)=FVAR(1)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C88)=Sof(H88A)=Sof(H88B)=1-FVAR(2)
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=Sof(C86)=Sof(H86A)=Sof(H86B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C7(HC), C13(HF), C19(HB), C50(H50), C56(H56), C62(H62)
5.b Secondary CH2 refined with riding coordinates:
 C8(HN,HO), C9(H9,H10), C10(H13,H14), C11(H5,H6), C12(HJ,HK), C14(H15,H16),
 C15(H20,H21), C16(H24,H25), C17(H22,H23), C18(H11,H12), C20(HH,HI), C21(H2,H4),
  C22(HY,HZ), C23(HW,HX), C24(HL,HM), C39(H26,H27), C43(H7,H8), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C57(H57A,H57B),
  C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
 C82(H82A,H82B), C86(H86A,H86B), C88(H88A,H88B), C90(H31,H32)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H), N3(H3), C3(HE), C5(HA), C27(HV), C29(H1), C33(HG), C35(HD), C46(H46),
 C48(H48), C70(H70), C72(H72), C76(H76), C78(H78)
5.d Idealised Me refined as rotating group:
 C38(H28,H29,H30), C40(HS,HT,HU), C41(HP,HQ,HR), C42(H17,H18,H19), C81(H81A,
 H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C87(H87A,H87B,H87C), C89(H33,H34,H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21857(11) 0.92358(6) 0.85504(5) 0.0233(2) Uani 1 1 d . . . . .
O2 O 0.42577(13) 0.58558(7) 0.63816(5) 0.0272(2) Uani 1 1 d . . . . .
N1 N 0.42737(13) 1.06947(7) 0.89115(5) 0.0206(2) Uani 1 1 d . . . . .
H H 0.453457 1.028435 0.902874 0.025 Uiso 1 1 calc R U . . .
N2 N 0.24749(15) 0.83511(9) 0.93461(6) 0.0282(3) Uani 1 1 d . . . . .
N3 N 0.46591(14) 0.43452(8) 0.61356(6) 0.0232(2) Uani 1 1 d . . . . .
H3 H 0.506718 0.470612 0.596182 0.028 Uiso 1 1 calc R U . . .
N4 N 0.45407(18) 0.65803(10) 0.55012(7) 0.0347(3) Uani 1 1 d . . . . .
C1 C 0.49653(15) 1.15649(9) 0.92700(6) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.62058(15) 1.20292(9) 0.91663(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.67991(16) 1.28854(9) 0.94967(7) 0.0230(3) Uani 1 1 d . . . . .
HE H 0.762801 1.320577 0.942323 0.028 Uiso 1 1 calc R U . . .
C4 C 0.62193(16) 1.32875(9) 0.99308(7) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.50342(15) 1.27988(9) 1.00442(7) 0.0221(3) Uani 1 1 d . . . . .
HA H 0.464998 1.305778 1.035048 0.026 Uiso 1 1 calc R U . . .
C6 C 0.43879(15) 1.19421(9) 0.97248(6) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.69651(16) 1.16138(9) 0.87414(7) 0.0235(3) Uani 1 1 d . . . . .
HC H 0.638061 1.100688 0.854745 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7139(2) 1.20105(11) 0.82235(7) 0.0319(3) Uani 1 1 d . . . . .
HN H 0.618157 1.196610 0.796767 0.038 Uiso 1 1 calc R U . . .
HO H 0.768765 1.261819 0.840260 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7927(2) 1.15618(12) 0.78215(8) 0.0370(4) Uani 1 1 d . . . . .
H9 H 0.732982 1.096780 0.761208 0.044 Uiso 1 1 calc R U . . .
H10 H 0.806252 1.184304 0.750187 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9374(2) 1.15725(13) 0.81919(9) 0.0387(4) Uani 1 1 d . . . . .
H13 H 1.001107 1.216300 0.836576 0.046 Uiso 1 1 calc R U . . .
H14 H 0.982065 1.124822 0.792030 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9215(2) 1.11866(13) 0.87105(9) 0.0380(4) Uani 1 1 d . . . . .
H5 H 1.017694 1.123111 0.896232 0.046 Uiso 1 1 calc R U . . .
H6 H 0.866477 1.057883 0.853483 0.046 Uiso 1 1 calc R U . . .
C12 C 0.84445(18) 1.16354(11) 0.91174(7) 0.0291(3) Uani 1 1 d . . . . .
HJ H 0.903830 1.223113 0.932235 0.035 Uiso 1 1 calc R U . . .
HK H 0.832267 1.135784 0.944010 0.035 Uiso 1 1 calc R U . . .
C13 C 0.68572(16) 1.42215(9) 1.02768(7) 0.0226(3) Uani 1 1 d . . . . .
HF H 0.625116 1.436449 1.055202 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6809(2) 1.47773(11) 0.98490(8) 0.0401(4) Uani 1 1 d . . . . .
H15 H 0.580061 1.466848 0.961459 0.048 Uiso 1 1 calc R U . . .
H16 H 0.734924 1.462646 0.955144 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7452(3) 1.57162(12) 1.02053(10) 0.0570(6) Uani 1 1 d . . . . .
H20 H 0.743688 1.605620 0.991336 0.068 Uiso 1 1 calc R U . . .
H21 H 0.686276 1.587977 1.047697 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8966(3) 1.59030(14) 1.05842(14) 0.0704(9) Uani 1 1 d . . . . .
H24 H 0.934369 1.651021 1.082176 0.084 Uiso 1 1 calc R U . . .
H25 H 0.957235 1.578653 1.030937 0.084 Uiso 1 1 calc R U . . .
C17 C 0.9050(2) 1.53719(15) 1.10216(11) 0.0585(7) Uani 1 1 d . . . . .
H22 H 0.854939 1.554379 1.133073 0.070 Uiso 1 1 calc R U . . .
H23 H 1.006908 1.547915 1.124160 0.070 Uiso 1 1 calc R U . . .
C18 C 0.8373(2) 1.44213(13) 1.06863(9) 0.0407(4) Uani 1 1 d . . . . .
H11 H 0.897821 1.422783 1.043249 0.049 Uiso 1 1 calc R U . . .
H12 H 0.834790 1.410583 1.099323 0.049 Uiso 1 1 calc R U . . .
C19 C 0.31652(15) 1.14100(9) 0.98908(7) 0.0218(3) Uani 1 1 d . . . . .
HB H 0.251488 1.097265 0.950503 0.026 Uiso 1 1 calc R U . . .
C20 C 0.37674(16) 1.09447(10) 1.03309(7) 0.0260(3) Uani 1 1 d . . . . .
HH H 0.429731 1.059367 1.013098 0.031 Uiso 1 1 calc R U . . .
HI H 0.445662 1.136816 1.070697 0.031 Uiso 1 1 calc R U . . .
C21 C 0.25975(19) 1.03791(11) 1.05117(8) 0.0334(4) Uani 1 1 d . . . . .
H2 H 0.199166 0.990186 1.014685 0.040 Uiso 1 1 calc R U . . .
H4 H 0.304824 1.014137 1.082396 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1659(2) 1.08736(12) 1.07698(8) 0.0373(4) Uani 1 1 d . . . . .
HY H 0.086120 1.048235 1.084829 0.045 Uiso 1 1 calc R U . . .
HZ H 0.223688 1.130155 1.116554 0.045 Uiso 1 1 calc R U . . .
C23 C 0.10527(18) 1.13113(11) 1.03249(9) 0.0345(4) Uani 1 1 d . . . . .
HW H 0.046803 1.163912 1.050584 0.041 Uiso 1 1 calc R U . . .
HX H 0.042021 1.088113 0.993938 0.041 Uiso 1 1 calc R U . . .
C24 C 0.22617(17) 1.19058(10) 1.01824(8) 0.0303(3) Uani 1 1 d . . . . .
HL H 0.288065 1.234487 1.056622 0.036 Uiso 1 1 calc R U . . .
HM H 0.184658 1.219272 0.989762 0.036 Uiso 1 1 calc R U . . .
C25 C 0.20674(15) 0.97402(9) 0.81671(6) 0.0201(3) Uani 1 1 d . . . . .
C26 C 0.31701(15) 1.05150(9) 0.83687(7) 0.0215(3) Uani 1 1 d D . . . .
C27 C 0.31312(18) 1.10657(11) 0.80144(8) 0.0341(4) Uani 1 1 d D . . . .
HV H 0.385481 1.159653 0.814554 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2045(2) 1.08513(13) 0.74687(10) 0.0497(5) Uani 1 1 d D U . . .
C29 C 0.09760(19) 1.00885(11) 0.72870(8) 0.0360(4) Uani 1 1 d D . . . .
H1 H 0.023625 0.994543 0.691537 0.043 Uiso 1 1 calc R U . . .
C30 C 0.09526(16) 0.95197(9) 0.76362(7) 0.0233(3) Uani 1 1 d D . . . .
C31 C -0.02798(16) 0.86966(9) 0.74331(7) 0.0244(3) Uani 1 1 d . . . . .
C32 C -0.00640(15) 0.81888(9) 0.78874(7) 0.0226(3) Uani 1 1 d . . . . .
C33 C -0.10651(16) 0.74068(10) 0.77936(7) 0.0267(3) Uani 1 1 d . . . . .
HG H -0.188318 0.719979 0.744516 0.032 Uiso 1 1 calc R U . . .
C34 C -0.08963(17) 0.69253(10) 0.81953(8) 0.0277(3) Uani 1 1 d . . . . .
C35 C 0.03001(16) 0.72405(9) 0.87094(7) 0.0253(3) Uani 1 1 d . . . . .
HD H 0.042143 0.691983 0.898974 0.030 Uiso 1 1 calc R U . . .
C36 C 0.13146(15) 0.80105(9) 0.88200(7) 0.0220(3) Uani 1 1 d . . . . .
C37 C 0.11131(15) 0.84771(9) 0.84009(7) 0.0204(3) Uani 1 1 d . . . . .
C38 C 0.2689(5) 1.1560(3) 0.67385(19) 0.0435(11) Uani 0.500(6) 1 d D U P A 1
H28 H 0.235434 1.099677 0.643762 0.065 Uiso 0.500(6) 1 calc R U P A 1
H29 H 0.370724 1.168815 0.695246 0.065 Uiso 0.500(6) 1 calc R U P A 1
H30 H 0.256508 1.198350 0.652685 0.065 Uiso 0.500(6) 1 calc R U P A 1
C39 C 0.1826(4) 1.1576(2) 0.71999(17) 0.0283(10) Uani 0.500(6) 1 d D U P A 1
H26 H 0.079811 1.147252 0.699664 0.034 Uiso 0.500(6) 1 calc R U P A 1
H27 H 0.218849 1.212635 0.752515 0.034 Uiso 0.500(6) 1 calc R U P A 1
C40 C -0.0335(2) 0.81641(11) 0.67917(7) 0.0342(4) Uani 1 1 d . . . . .
HS H -0.048301 0.848575 0.649764 0.051 Uiso 1 1 calc R U . . .
HT H -0.112897 0.763762 0.666038 0.051 Uiso 1 1 calc R U . . .
HU H 0.057191 0.803034 0.680929 0.051 Uiso 1 1 calc R U . . .
C41 C -0.17135(17) 0.89028(11) 0.74019(8) 0.0321(3) Uani 1 1 d . . . . .
HP H -0.169316 0.922903 0.781101 0.048 Uiso 1 1 calc R U . . .
HQ H -0.250667 0.837470 0.726020 0.048 Uiso 1 1 calc R U . . .
HR H -0.185032 0.923547 0.711484 0.048 Uiso 1 1 calc R U . . .
C42 C -0.2353(2) 0.58802(13) 0.86215(10) 0.0481(5) Uani 1 1 d . . . . .
H17 H -0.303158 0.531089 0.849951 0.072 Uiso 1 1 calc R U . . .
H18 H -0.279459 0.629662 0.880026 0.072 Uiso 1 1 calc R U . . .
H19 H -0.148270 0.591267 0.892603 0.072 Uiso 1 1 calc R U . . .
C43 C -0.1967(2) 0.60653(11) 0.80663(9) 0.0381(4) Uani 1 1 d . . . . .
H7 H -0.285644 0.602452 0.776128 0.046 Uiso 1 1 calc R U . . .
H8 H -0.156709 0.562378 0.787874 0.046 Uiso 1 1 calc R U . . .
C44 C 0.43119(16) 0.34532(9) 0.58484(6) 0.0217(3) Uani 1 1 d . . . . .
C45 C 0.53136(16) 0.30268(10) 0.59976(7) 0.0233(3) Uani 1 1 d . . . . .
C46 C 0.49673(16) 0.21652(10) 0.56937(7) 0.0254(3) Uani 1 1 d . . . . .
H46 H 0.563990 0.187200 0.579562 0.030 Uiso 1 1 calc R U . . .
C47 C 0.36693(17) 0.17201(10) 0.52460(7) 0.0257(3) Uani 1 1 d . . . . .
C48 C 0.26942(16) 0.21629(10) 0.51085(7) 0.0262(3) Uani 1 1 d . . . . .
H48 H 0.180318 0.186937 0.480493 0.031 Uiso 1 1 calc R U . . .
C49 C 0.29840(16) 0.30218(10) 0.54017(7) 0.0232(3) Uani 1 1 d . . . . .
C50 C 0.67780(16) 0.34985(10) 0.64519(7) 0.0257(3) Uani 1 1 d . . . . .
H50 H 0.673042 0.406019 0.668241 0.031 Uiso 1 1 calc R U . . .
C51 C 0.79172(19) 0.36656(13) 0.61129(8) 0.0373(4) Uani 1 1 d . . . . .
H51A H 0.762387 0.396370 0.581279 0.045 Uiso 1 1 calc R U . . .
H51B H 0.800095 0.312033 0.588393 0.045 Uiso 1 1 calc R U . . .
C52 C 0.9373(2) 0.42036(16) 0.65661(10) 0.0504(5) Uani 1 1 d . . . . .
H52A H 1.010327 0.428561 0.633984 0.061 Uiso 1 1 calc R U . . .
H52B H 0.930810 0.476759 0.676780 0.061 Uiso 1 1 calc R U . . .
C53 C 0.9838(2) 0.37853(15) 0.70540(10) 0.0466(5) Uani 1 1 d . . . . .
H53A H 1.001899 0.325406 0.685834 0.056 Uiso 1 1 calc R U . . .
H53B H 1.074392 0.416655 0.735742 0.056 Uiso 1 1 calc R U . . .
C54 C 0.8694(2) 0.35907(12) 0.73800(8) 0.0377(4) Uani 1 1 d . . . . .
H54A H 0.859642 0.412746 0.761638 0.045 Uiso 1 1 calc R U . . .
H54B H 0.899148 0.328450 0.767356 0.045 Uiso 1 1 calc R U . . .
C55 C 0.72438(18) 0.30528(11) 0.69239(8) 0.0318(3) Uani 1 1 d . . . . .
H55A H 0.651274 0.295262 0.714813 0.038 Uiso 1 1 calc R U . . .
H55B H 0.731836 0.249687 0.671034 0.038 Uiso 1 1 calc R U . . .
C56 C 0.33373(18) 0.07799(10) 0.49354(8) 0.0305(3) Uani 1 1 d . . . . .
H56 H 0.427799 0.065553 0.498924 0.037 Uiso 1 1 calc R U . . .
C57 C 0.2462(3) 0.02437(12) 0.52414(9) 0.0509(5) Uani 1 1 d . . . . .
H57A H 0.153401 0.036699 0.521147 0.061 Uiso 1 1 calc R U . . .
H57B H 0.298105 0.039901 0.568243 0.061 Uiso 1 1 calc R U . . .
C58 C 0.2175(3) -0.07075(13) 0.49491(10) 0.0576(6) Uani 1 1 d . . . . .
H58A H 0.309291 -0.084590 0.502438 0.069 Uiso 1 1 calc R U . . .
H58B H 0.154279 -0.103136 0.514333 0.069 Uiso 1 1 calc R U . . .
C59 C 0.1465(2) -0.09676(12) 0.42579(9) 0.0440(4) Uani 1 1 d . . . . .
H59A H 0.135604 -0.157331 0.407579 0.053 Uiso 1 1 calc R U . . .
H59B H 0.049645 -0.089265 0.418260 0.053 Uiso 1 1 calc R U . . .
C60 C 0.2359(2) -0.04383(11) 0.39552(9) 0.0396(4) Uani 1 1 d . . . . .
H60A H 0.186245 -0.059894 0.351129 0.047 Uiso 1 1 calc R U . . .
H60B H 0.329549 -0.055431 0.399858 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2613(2) 0.05070(11) 0.42432(8) 0.0367(4) Uani 1 1 d . . . . .
H61A H 0.168208 0.063104 0.416933 0.044 Uiso 1 1 calc R U . . .
H61B H 0.322567 0.083623 0.404508 0.044 Uiso 1 1 calc R U . . .
C62 C 0.19427(16) 0.35014(10) 0.52175(7) 0.0253(3) Uani 1 1 d . . . . .
H62 H 0.209145 0.398887 0.558357 0.030 Uiso 1 1 calc R U . . .
C63 C 0.03562(18) 0.29822(11) 0.50187(9) 0.0337(4) Uani 1 1 d . . . . .
H63A H 0.016836 0.249289 0.465516 0.040 Uiso 1 1 calc R U . . .
H63B H 0.012157 0.276283 0.535479 0.040 Uiso 1 1 calc R U . . .
C64 C -0.05904(19) 0.35331(12) 0.48618(9) 0.0384(4) Uani 1 1 d . . . . .
H64A H -0.161337 0.319520 0.474121 0.046 Uiso 1 1 calc R U . . .
H64B H -0.041815 0.401398 0.522909 0.046 Uiso 1 1 calc R U . . .
C65 C -0.0269(2) 0.38683(13) 0.43401(8) 0.0405(4) Uani 1 1 d . . . . .
H65A H -0.087676 0.423333 0.425262 0.049 Uiso 1 1 calc R U . . .
H65B H -0.050531 0.338848 0.396473 0.049 Uiso 1 1 calc R U . . .
C66 C 0.1308(2) 0.43757(12) 0.45054(8) 0.0375(4) Uani 1 1 d . . . . .
H66A H 0.150673 0.490012 0.484246 0.045 Uiso 1 1 calc R U . . .
H66B H 0.151062 0.454065 0.414494 0.045 Uiso 1 1 calc R U . . .
C67 C 0.23002(19) 0.38695(11) 0.47053(7) 0.0299(3) Uani 1 1 d . . . . .
H67A H 0.330520 0.424155 0.485232 0.036 Uiso 1 1 calc R U . . .
H67B H 0.222264 0.340051 0.434578 0.036 Uiso 1 1 calc R U . . .
C68 C 0.41555(15) 0.54550(9) 0.68304(6) 0.0226(3) Uani 1 1 d . . . . .
C69 C 0.43547(15) 0.46473(9) 0.66900(6) 0.0220(3) Uani 1 1 d . . . . .
C70 C 0.42749(16) 0.41965(10) 0.71159(7) 0.0237(3) Uani 1 1 d . . . . .
H70 H 0.439226 0.364745 0.702615 0.028 Uiso 1 1 calc R U . . .
C71 C 0.40245(16) 0.45409(10) 0.76739(7) 0.0248(3) Uani 1 1 d . . . . .
C72 C 0.38179(16) 0.53332(10) 0.77900(7) 0.0254(3) Uani 1 1 d . . . . .
H72 H 0.363859 0.556540 0.816745 0.031 Uiso 1 1 calc R U . . .
C73 C 0.38638(16) 0.58040(10) 0.73712(7) 0.0236(3) Uani 1 1 d . . . . .
C74 C 0.35473(18) 0.66499(10) 0.75020(7) 0.0274(3) Uani 1 1 d . . . . .
C75 C 0.37812(17) 0.70671(10) 0.70050(7) 0.0265(3) Uani 1 1 d . . . . .
C76 C 0.3607(2) 0.78696(11) 0.70410(9) 0.0353(4) Uani 1 1 d D . . . .
H76 H 0.338774 0.816205 0.739126 0.042 Uiso 1 1 calc R U . . .
C77 C 0.3745(2) 0.82523(11) 0.65798(9) 0.0387(4) Uani 1 1 d D U . . .
C78 C 0.4119(2) 0.78346(11) 0.60803(9) 0.0356(4) Uani 1 1 d D . . . .
H78 H 0.425338 0.809773 0.577057 0.043 Uiso 1 1 calc R U . . .
C79 C 0.42990(17) 0.70370(10) 0.60257(8) 0.0280(3) Uani 1 1 d . . . . .
C80 C 0.41106(16) 0.66635(9) 0.64917(7) 0.0244(3) Uani 1 1 d . . . . .
C81 C 0.4921(2) 0.35056(11) 0.81858(8) 0.0327(3) Uani 1 1 d . . . . .
H81A H 0.463458 0.305051 0.779837 0.049 Uiso 1 1 calc R U . . .
H81B H 0.484395 0.326004 0.852279 0.049 Uiso 1 1 calc R U . . .
H81C H 0.591538 0.384655 0.826255 0.049 Uiso 1 1 calc R U . . .
C82 C 0.39429(19) 0.40626(11) 0.81448(8) 0.0315(3) Uani 1 1 d . . . . .
H82A H 0.294011 0.370336 0.804895 0.038 Uiso 1 1 calc R U . . .
H82B H 0.417603 0.447845 0.855361 0.038 Uiso 1 1 calc R U . . .
C83 C 0.4539(3) 0.72400(12) 0.81284(9) 0.0483(5) Uani 1 1 d . . . . .
H83A H 0.554270 0.732554 0.812584 0.073 Uiso 1 1 calc R U . . .
H83B H 0.436458 0.698411 0.845180 0.073 Uiso 1 1 calc R U . . .
H83C H 0.434262 0.778660 0.820696 0.073 Uiso 1 1 calc R U . . .
C84 C 0.1964(2) 0.64893(12) 0.75050(9) 0.0378(4) Uani 1 1 d . . . . .
H84A H 0.174702 0.702960 0.759407 0.057 Uiso 1 1 calc R U . . .
H84B H 0.179820 0.621585 0.782091 0.057 Uiso 1 1 calc R U . . .
H84C H 0.133961 0.612053 0.710187 0.057 Uiso 1 1 calc R U . . .
C85 C 0.4870(4) 0.9804(2) 0.7007(2) 0.0600(12) Uani 0.724(8) 1 d D U P B 1
H85A H 0.566616 0.973638 0.683650 0.090 Uiso 0.724(8) 1 calc R U P B 1
H85B H 0.508621 0.976677 0.742803 0.090 Uiso 0.724(8) 1 calc R U P B 1
H85C H 0.474015 1.035802 0.700924 0.090 Uiso 0.724(8) 1 calc R U P B 1
C86 C 0.3505(3) 0.91115(18) 0.66159(15) 0.0318(7) Uani 0.724(8) 1 d D U P B 1
H86A H 0.324145 0.917242 0.619807 0.038 Uiso 0.724(8) 1 calc R U P B 1
H86B H 0.270839 0.915781 0.679908 0.038 Uiso 0.724(8) 1 calc R U P B 1
C87 C 0.4618(16) 0.9764(5) 0.6526(5) 0.080(4) Uani 0.276(8) 1 d D U P B 2
H87A H 0.428739 0.954293 0.607632 0.120 Uiso 0.276(8) 1 calc R U P B 2
H87B H 0.564493 0.982709 0.666702 0.120 Uiso 0.276(8) 1 calc R U P B 2
H87C H 0.445811 1.031574 0.665596 0.120 Uiso 0.276(8) 1 calc R U P B 2
C88 C 0.381(2) 0.9170(6) 0.6792(8) 0.089(5) Uani 0.276(8) 1 d D U P B 2
H88A H 0.281470 0.920019 0.670889 0.106 Uiso 0.276(8) 1 calc R U P B 2
H88B H 0.423620 0.937560 0.724367 0.106 Uiso 0.276(8) 1 calc R U P B 2
C89 C 0.1509(4) 1.2024(2) 0.71167(17) 0.0330(10) Uani 0.500(6) 1 d D U P A 2
H33 H 0.166624 1.238412 0.684981 0.050 Uiso 0.500(6) 1 calc R U P A 2
H34 H 0.191525 1.236851 0.754752 0.050 Uiso 0.500(6) 1 calc R U P A 2
H35 H 0.047660 1.176064 0.703554 0.050 Uiso 0.500(6) 1 calc R U P A 2
C90 C 0.2240(4) 1.1336(2) 0.69880(15) 0.0275(9) Uani 0.500(6) 1 d D U P A 2
H31 H 0.327160 1.158952 0.703563 0.033 Uiso 0.500(6) 1 calc R U P A 2
H32 H 0.178413 1.094930 0.656535 0.033 Uiso 0.500(6) 1 calc R U P A 2
H4A H 0.493(3) 0.6917(15) 0.5275(11) 0.046(6) Uiso 1 1 d . . . . .
H4B H 0.506(3) 0.6209(17) 0.5574(12) 0.053(7) Uiso 1 1 d . . . . .
H36 H 0.324(3) 0.8725(15) 0.9316(10) 0.039(6) Uiso 1 1 d . . . . .
H37 H 0.270(3) 0.7974(16) 0.9532(11) 0.047(6) Uiso 1 1 d . . . . .
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'
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
C25 O1 C37 118.02(11) . . ?
C68 O2 C80 117.91(12) . . ?
C1 N1 H 120.8 . . ?
C26 N1 H 120.8 . . ?
C26 N1 C1 118.44(11) . . ?
C36 N2 H36 115.5(15) . . ?
C36 N2 H37 114.7(16) . . ?
H36 N2 H37 114(2) . . ?
C44 N3 H3 119.7 . . ?
C69 N3 H3 119.7 . . ?
C69 N3 C44 120.61(12) . . ?
C79 N4 H4A 113.9(15) . . ?
C79 N4 H4B 113.7(16) . . ?
H4A N4 H4B 111(2) . . ?
C2 C1 N1 119.92(13) . . ?
C2 C1 C6 120.67(13) . . ?
C6 C1 N1 119.40(12) . . ?
C1 C2 C7 121.92(13) . . ?
C3 C2 C1 118.37(13) . . ?
C3 C2 C7 119.58(13) . . ?
C2 C3 HE 118.8 . . ?
C4 C3 C2 122.38(13) . . ?
C4 C3 HE 118.8 . . ?
C3 C4 C13 121.79(13) . . ?
C5 C4 C3 117.70(13) . . ?
C5 C4 C13 120.50(13) . . ?
C4 C5 HA 118.8 . . ?
C4 C5 C6 122.45(13) . . ?
C6 C5 HA 118.8 . . ?
C1 C6 C19 120.37(13) . . ?
C5 C6 C1 118.28(13) . . ?
C5 C6 C19 121.20(13) . . ?
C2 C7 HC 107.7 . . ?
C2 C7 C8 113.99(12) . . ?
C2 C7 C12 109.72(12) . . ?
C8 C7 HC 107.7 . . ?
C8 C7 C12 109.68(13) . . ?
C12 C7 HC 107.7 . . ?
C7 C8 HN 109.5 . . ?
C7 C8 HO 109.5 . . ?
HN C8 HO 108.1 . . ?
C9 C8 C7 110.63(13) . . ?
C9 C8 HN 109.5 . . ?
C9 C8 HO 109.5 . . ?
C8 C9 H9 109.2 . . ?
C8 C9 H10 109.2 . . ?
H9 C9 H10 107.9 . . ?
C10 C9 C8 112.08(15) . . ?
C10 C9 H9 109.2 . . ?
C10 C9 H10 109.2 . . ?
C9 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
C9 C10 C11 110.67(15) . . ?
H13 C10 H14 108.1 . . ?
C11 C10 H13 109.5 . . ?
C11 C10 H14 109.5 . . ?
C10 C11 H5 109.4 . . ?
C10 C11 H6 109.4 . . ?
C10 C11 C12 111.11(15) . . ?
H5 C11 H6 108.0 . . ?
C12 C11 H5 109.4 . . ?
C12 C11 H6 109.4 . . ?
C7 C12 HJ 109.4 . . ?
C7 C12 HK 109.4 . . ?
C11 C12 C7 111.36(14) . . ?
C11 C12 HJ 109.4 . . ?
C11 C12 HK 109.4 . . ?
HJ C12 HK 108.0 . . ?
C4 C13 HF 107.1 . . ?
C4 C13 C14 112.29(12) . . ?
C4 C13 C18 111.76(13) . . ?
C14 C13 HF 107.1 . . ?
C18 C13 HF 107.1 . . ?
C18 C13 C14 111.16(15) . . ?
C13 C14 H15 109.3 . . ?
C13 C14 H16 109.3 . . ?
C13 C14 C15 111.59(15) . . ?
H15 C14 H16 108.0 . . ?
C15 C14 H15 109.3 . . ?
C15 C14 H16 109.3 . . ?
C14 C15 H20 109.4 . . ?
C14 C15 H21 109.4 . . ?
H20 C15 H21 108.0 . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 H20 109.4 . . ?
C16 C15 H21 109.4 . . ?
C15 C16 H24 109.4 . . ?
C15 C16 H25 109.4 . . ?
C15 C16 C17 111.34(17) . . ?
H24 C16 H25 108.0 . . ?
C17 C16 H24 109.4 . . ?
C17 C16 H25 109.4 . . ?
C16 C17 H22 109.2 . . ?
C16 C17 H23 109.2 . . ?
C16 C17 C18 112.07(18) . . ?
H22 C17 H23 107.9 . . ?
C18 C17 H22 109.2 . . ?
C18 C17 H23 109.2 . . ?
C13 C18 C17 112.18(16) . . ?
C13 C18 H11 109.2 . . ?
C13 C18 H12 109.2 . . ?
C17 C18 H11 109.2 . . ?
C17 C18 H12 109.2 . . ?
H11 C18 H12 107.9 . . ?
C6 C19 HB 107.8 . . ?
C6 C19 C20 109.51(12) . . ?
C6 C19 C24 114.65(12) . . ?
C20 C19 HB 107.8 . . ?
C24 C19 HB 107.8 . . ?
C24 C19 C20 108.98(12) . . ?
C19 C20 HH 109.0 . . ?
C19 C20 HI 109.0 . . ?
HH C20 HI 107.8 . . ?
C21 C20 C19 112.85(13) . . ?
C21 C20 HH 109.0 . . ?
C21 C20 HI 109.0 . . ?
C20 C21 H2 109.4 . . ?
C20 C21 H4 109.4 . . ?
H2 C21 H4 108.0 . . ?
C22 C21 C20 111.20(14) . . ?
C22 C21 H2 109.4 . . ?
C22 C21 H4 109.4 . . ?
C21 C22 HY 109.5 . . ?
C21 C22 HZ 109.5 . . ?
HY C22 HZ 108.1 . . ?
C23 C22 C21 110.88(14) . . ?
C23 C22 HY 109.5 . . ?
C23 C22 HZ 109.5 . . ?
C22 C23 HW 109.5 . . ?
C22 C23 HX 109.5 . . ?
C22 C23 C24 110.72(15) . . ?
HW C23 HX 108.1 . . ?
C24 C23 HW 109.5 . . ?
C24 C23 HX 109.5 . . ?
C19 C24 HL 109.6 . . ?
C19 C24 HM 109.6 . . ?
C23 C24 C19 110.47(13) . . ?
C23 C24 HL 109.6 . . ?
C23 C24 HM 109.6 . . ?
HL C24 HM 108.1 . . ?
O1 C25 C26 114.13(12) . . ?
O1 C25 C30 123.57(13) . . ?
C30 C25 C26 122.29(13) . . ?
N1 C26 C25 119.17(13) . . ?
C27 C26 N1 122.71(13) . . ?
C27 C26 C25 118.10(13) . . ?
C26 C27 HV 119.5 . . ?
C26 C27 C28 120.93(15) . . ?
C28 C27 HV 119.5 . . ?
C27 C28 C39 117.33(19) . . ?
C27 C28 C90 120.04(19) . . ?
C29 C28 C27 119.39(15) . . ?
C29 C28 C39 120.61(18) . . ?
C29 C28 C90 118.61(19) . . ?
C28 C29 H1 119.1 . . ?
C28 C29 C30 121.74(15) . . ?
C30 C29 H1 119.1 . . ?
C25 C30 C29 117.50(14) . . ?
C25 C30 C31 122.25(13) . . ?
C29 C30 C31 120.24(13) . . ?
C30 C31 C40 109.46(13) . . ?
C30 C31 C41 109.48(13) . . ?
C32 C31 C30 110.33(12) . . ?
C32 C31 C40 109.20(13) . . ?
C32 C31 C41 109.19(13) . . ?
C40 C31 C41 109.16(13) . . ?
C33 C32 C31 120.43(13) . . ?
C37 C32 C31 121.79(13) . . ?
C37 C32 C33 117.78(14) . . ?
C32 C33 HG 119.0 . . ?
C34 C33 C32 121.93(14) . . ?
C34 C33 HG 119.0 . . ?
C33 C34 C35 118.52(14) . . ?
C33 C34 C43 120.58(15) . . ?
C35 C34 C43 120.87(15) . . ?
C34 C35 HD 119.3 . . ?
C36 C35 C34 121.45(14) . . ?
C36 C35 HD 119.3 . . ?
N2 C36 C37 119.51(13) . . ?
C35 C36 N2 121.99(14) . . ?
C35 C36 C37 118.42(13) . . ?
O1 C37 C36 114.06(12) . . ?
C32 C37 O1 124.03(13) . . ?
C32 C37 C36 121.90(13) . . ?
H28 C38 H29 109.5 . . ?
H28 C38 H30 109.5 . . ?
H29 C38 H30 109.5 . . ?
C39 C38 H28 109.5 . . ?
C39 C38 H29 109.5 . . ?
C39 C38 H30 109.5 . . ?
C28 C39 H26 111.0 . . ?
C28 C39 H27 111.0 . . ?
C38 C39 C28 104.0(3) . . ?
C38 C39 H26 111.0 . . ?
C38 C39 H27 111.0 . . ?
H26 C39 H27 109.0 . . ?
C31 C40 HS 109.5 . . ?
C31 C40 HT 109.5 . . ?
C31 C40 HU 109.5 . . ?
HS C40 HT 109.5 . . ?
HS C40 HU 109.5 . . ?
HT C40 HU 109.5 . . ?
C31 C41 HP 109.5 . . ?
C31 C41 HQ 109.5 . . ?
C31 C41 HR 109.5 . . ?
HP C41 HQ 109.5 . . ?
HP C41 HR 109.5 . . ?
HQ C41 HR 109.5 . . ?
H17 C42 H18 109.5 . . ?
H17 C42 H19 109.5 . . ?
H18 C42 H19 109.5 . . ?
C43 C42 H17 109.5 . . ?
C43 C42 H18 109.5 . . ?
C43 C42 H19 109.5 . . ?
C34 C43 H7 108.6 . . ?
C34 C43 H8 108.6 . . ?
C42 C43 C34 114.77(16) . . ?
C42 C43 H7 108.6 . . ?
C42 C43 H8 108.6 . . ?
H7 C43 H8 107.6 . . ?
C45 C44 N3 119.81(13) . . ?
C45 C44 C49 120.72(13) . . ?
C49 C44 N3 119.43(13) . . ?
C44 C45 C50 120.91(13) . . ?
C46 C45 C44 118.53(13) . . ?
C46 C45 C50 120.47(13) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 C45 122.29(14) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 117.76(14) . . ?
C46 C47 C56 120.17(13) . . ?
C48 C47 C56 122.05(14) . . ?
C47 C48 H48 118.9 . . ?
C49 C48 C47 122.18(14) . . ?
C49 C48 H48 118.9 . . ?
C44 C49 C62 120.21(13) . . ?
C48 C49 C44 118.52(13) . . ?
C48 C49 C62 121.15(13) . . ?
C45 C50 H50 107.5 . . ?
C45 C50 C51 110.42(13) . . ?
C45 C50 C55 114.09(13) . . ?
C51 C50 H50 107.5 . . ?
C51 C50 C55 109.56(13) . . ?
C55 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 C52 110.59(15) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.33(17) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 C52 110.95(16) . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111.37(15) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C54 C55 C50 110.52(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C47 C56 H56 106.8 . . ?
C47 C56 C61 113.93(13) . . ?
C57 C56 C47 111.92(15) . . ?
C57 C56 H56 106.8 . . ?
C57 C56 C61 110.17(15) . . ?
C61 C56 H56 106.8 . . ?
C56 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C56 C57 C58 112.41(19) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C57 C58 H58A 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C59 C58 C57 111.11(18) . . ?
C59 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 C58 110.56(17) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
C59 C60 C61 111.31(16) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.4 . . ?
C61 C60 H60B 109.4 . . ?
C56 C61 H61A 109.4 . . ?
C56 C61 H61B 109.4 . . ?
C60 C61 C56 111.28(14) . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C49 C62 H62 107.4 . . ?
C49 C62 C63 114.60(13) . . ?
C49 C62 C67 109.87(12) . . ?
C63 C62 H62 107.4 . . ?
C63 C62 C67 109.85(13) . . ?
C67 C62 H62 107.4 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 C62 110.07(14) . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 C63 110.82(15) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 C66 110.84(14) . . ?
H65A C65 H65B 108.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
C65 C66 C67 111.74(15) . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 H66A 109.3 . . ?
C67 C66 H66B 109.3 . . ?
C62 C67 H67A 109.1 . . ?
C62 C67 H67B 109.1 . . ?
C66 C67 C62 112.68(14) . . ?
C66 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
O2 C68 C69 114.34(12) . . ?
O2 C68 C73 123.53(13) . . ?
C73 C68 C69 122.13(14) . . ?
N3 C69 C68 118.43(13) . . ?
C70 C69 N3 123.12(13) . . ?
C70 C69 C68 118.43(13) . . ?
C69 C70 H70 119.6 . . ?
C69 C70 C71 120.88(14) . . ?
C71 C70 H70 119.6 . . ?
C70 C71 C82 121.67(14) . . ?
C72 C71 C70 118.76(14) . . ?
C72 C71 C82 119.56(14) . . ?
C71 C72 H72 118.8 . . ?
C71 C72 C73 122.40(14) . . ?
C73 C72 H72 118.8 . . ?
C68 C73 C72 117.37(14) . . ?
C68 C73 C74 121.99(14) . . ?
C72 C73 C74 120.60(13) . . ?
C73 C74 C83 109.82(14) . . ?
C73 C74 C84 108.52(13) . . ?
C75 C74 C73 110.48(13) . . ?
C75 C74 C83 109.19(15) . . ?
C75 C74 C84 108.75(13) . . ?
C83 C74 C84 110.07(16) . . ?
C76 C75 C74 120.70(14) . . ?
C80 C75 C74 121.92(14) . . ?
C80 C75 C76 117.33(15) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 C75 122.19(16) . . ?
C77 C76 H76 118.9 . . ?
C76 C77 C86 121.5(2) . . ?
C76 C77 C88 110.8(6) . . ?
C78 C77 C76 118.53(16) . . ?
C78 C77 C86 119.9(2) . . ?
C78 C77 C88 128.8(5) . . ?
C77 C78 H78 119.4 . . ?
C77 C78 C79 121.13(16) . . ?
C79 C78 H78 119.4 . . ?
N4 C79 C78 121.53(15) . . ?
N4 C79 C80 119.72(14) . . ?
C78 C79 C80 118.53(15) . . ?
O2 C80 C79 113.98(13) . . ?
C75 C80 O2 123.76(14) . . ?
C75 C80 C79 122.24(14) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C71 C82 C81 115.77(14) . . ?
C71 C82 H82A 108.3 . . ?
C71 C82 H82B 108.3 . . ?
C81 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C74 C83 H83A 109.5 . . ?
C74 C83 H83B 109.5 . . ?
C74 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C74 C84 H84A 109.5 . . ?
C74 C84 H84B 109.5 . . ?
C74 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
C77 C86 H86A 109.8 . . ?
C77 C86 H86B 109.8 . . ?
C85 C86 C77 109.2(3) . . ?
C85 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
C77 C88 H88A 107.8 . . ?
C77 C88 H88B 107.8 . . ?
C87 C88 C77 118.0(9) . . ?
C87 C88 H88A 107.8 . . ?
C87 C88 H88B 107.8 . . ?
H88A C88 H88B 107.1 . . ?
H33 C89 H34 109.5 . . ?
H33 C89 H35 109.5 . . ?
H34 C89 H35 109.5 . . ?
C90 C89 H33 109.5 . . ?
C90 C89 H34 109.5 . . ?
C90 C89 H35 109.5 . . ?
C28 C90 H31 110.6 . . ?
C28 C90 H32 110.6 . . ?
C89 C90 C28 105.5(3) . . ?
C89 C90 H31 110.6 . . ?
C89 C90 H32 110.6 . . ?
H31 C90 H32 108.8 . . ?
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 C25 1.3811(17) . ?
O1 C37 1.3847(17) . ?
O2 C68 1.3831(18) . ?
O2 C80 1.3877(18) . ?
N1 H 0.8800 . ?
N1 C1 1.4387(18) . ?
N1 C26 1.4076(18) . ?
N2 C36 1.391(2) . ?
N2 H36 0.90(2) . ?
N2 H37 0.90(3) . ?
N3 H3 0.8800 . ?
N3 C44 1.4341(19) . ?
N3 C69 1.4006(18) . ?
N4 C79 1.390(2) . ?
N4 H4A 0.94(3) . ?
N4 H4B 0.93(3) . ?
C1 C2 1.404(2) . ?
C1 C6 1.410(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.518(2) . ?
C3 HE 0.9500 . ?
C3 C4 1.394(2) . ?
C4 C5 1.390(2) . ?
C4 C13 1.515(2) . ?
C5 HA 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C19 1.5173(19) . ?
C7 HC 1.0000 . ?
C7 C8 1.535(2) . ?
C7 C12 1.538(2) . ?
C8 HN 0.9900 . ?
C8 HO 0.9900 . ?
C8 C9 1.532(2) . ?
C9 H9 0.9900 . ?
C9 H10 0.9900 . ?
C9 C10 1.512(3) . ?
C10 H13 0.9900 . ?
C10 H14 0.9900 . ?
C10 C11 1.522(3) . ?
C11 H5 0.9900 . ?
C11 H6 0.9900 . ?
C11 C12 1.526(2) . ?
C12 HJ 0.9900 . ?
C12 HK 0.9900 . ?
C13 HF 1.0000 . ?
C13 C14 1.526(2) . ?
C13 C18 1.521(2) . ?
C14 H15 0.9900 . ?
C14 H16 0.9900 . ?
C14 C15 1.527(3) . ?
C15 H20 0.9900 . ?
C15 H21 0.9900 . ?
C15 C16 1.498(4) . ?
C16 H24 0.9900 . ?
C16 H25 0.9900 . ?
C16 C17 1.513(4) . ?
C17 H22 0.9900 . ?
C17 H23 0.9900 . ?
C17 C18 1.537(3) . ?
C18 H11 0.9900 . ?
C18 H12 0.9900 . ?
C19 HB 1.0000 . ?
C19 C20 1.543(2) . ?
C19 C24 1.531(2) . ?
C20 HH 0.9900 . ?
C20 HI 0.9900 . ?
C20 C21 1.528(2) . ?
C21 H2 0.9900 . ?
C21 H4 0.9900 . ?
C21 C22 1.525(3) . ?
C22 HY 0.9900 . ?
C22 HZ 0.9900 . ?
C22 C23 1.517(3) . ?
C23 HW 0.9900 . ?
C23 HX 0.9900 . ?
C23 C24 1.530(2) . ?
C24 HL 0.9900 . ?
C24 HM 0.9900 . ?
C25 C26 1.408(2) . ?
C25 C30 1.385(2) . ?
C26 C27 1.387(2) . ?
C27 HV 0.9500 . ?
C27 C28 1.394(2) . ?
C28 C29 1.380(2) . ?
C28 C39 1.545(3) . ?
C28 C90 1.555(3) . ?
C29 H1 0.9500 . ?
C29 C30 1.401(2) . ?
C30 C31 1.528(2) . ?
C31 C32 1.526(2) . ?
C31 C40 1.542(2) . ?
C31 C41 1.544(2) . ?
C32 C33 1.401(2) . ?
C32 C37 1.384(2) . ?
C33 HG 0.9500 . ?
C33 C34 1.389(2) . ?
C34 C35 1.395(2) . ?
C34 C43 1.516(2) . ?
C35 HD 0.9500 . ?
C35 C36 1.384(2) . ?
C36 C37 1.406(2) . ?
C38 H28 0.9800 . ?
C38 H29 0.9800 . ?
C38 H30 0.9800 . ?
C38 C39 1.514(5) . ?
C39 H26 0.9900 . ?
C39 H27 0.9900 . ?
C40 HS 0.9800 . ?
C40 HT 0.9800 . ?
C40 HU 0.9800 . ?
C41 HP 0.9800 . ?
C41 HQ 0.9800 . ?
C41 HR 0.9800 . ?
C42 H17 0.9800 . ?
C42 H18 0.9800 . ?
C42 H19 0.9800 . ?
C42 C43 1.505(3) . ?
C43 H7 0.9900 . ?
C43 H8 0.9900 . ?
C44 C45 1.400(2) . ?
C44 C49 1.409(2) . ?
C45 C46 1.396(2) . ?
C45 C50 1.517(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(2) . ?
C47 C48 1.395(2) . ?
C47 C56 1.519(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.394(2) . ?
C49 C62 1.519(2) . ?
C50 H50 1.0000 . ?
C50 C51 1.528(2) . ?
C50 C55 1.530(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.530(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.524(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.517(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.529(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 1.0000 . ?
C56 C57 1.515(3) . ?
C56 C61 1.531(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.535(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.528(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.513(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.530(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62 1.0000 . ?
C62 C63 1.532(2) . ?
C62 C67 1.539(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.529(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.519(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.525(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.528(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.409(2) . ?
C68 C73 1.385(2) . ?
C69 C70 1.392(2) . ?
C70 H70 0.9500 . ?
C70 C71 1.398(2) . ?
C71 C72 1.386(2) . ?
C71 C82 1.515(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(2) . ?
C73 C74 1.523(2) . ?
C74 C75 1.523(2) . ?
C74 C83 1.537(2) . ?
C74 C84 1.543(2) . ?
C75 C76 1.403(2) . ?
C75 C80 1.381(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.394(3) . ?
C77 C78 1.389(3) . ?
C77 C86 1.523(3) . ?
C77 C88 1.506(9) . ?
C78 H78 0.9500 . ?
C78 C79 1.392(2) . ?
C79 C80 1.404(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.517(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.516(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C88 1.475(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H33 0.9800 . ?
C89 H34 0.9800 . ?
C89 H35 0.9800 . ?
C89 C90 1.526(5) . ?
C90 H31 0.9900 . ?
C90 H32 0.9900 . ?
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 C25 C26 N1 1.58(19) . . . . ?
O1 C25 C26 C27 -179.47(14) . . . . ?
O1 C25 C30 C29 -179.34(14) . . . . ?
O1 C25 C30 C31 1.5(2) . . . . ?
O2 C68 C69 N3 1.39(19) . . . . ?
O2 C68 C69 C70 179.82(13) . . . . ?
O2 C68 C73 C72 -178.85(13) . . . . ?
O2 C68 C73 C74 3.4(2) . . . . ?
N1 C1 C2 C3 176.23(13) . . . . ?
N1 C1 C2 C7 -8.0(2) . . . . ?
N1 C1 C6 C5 -176.71(12) . . . . ?
N1 C1 C6 C19 7.7(2) . . . . ?
N1 C26 C27 C28 177.78(18) . . . . ?
N2 C36 C37 O1 3.51(19) . . . . ?
N2 C36 C37 C32 -176.49(14) . . . . ?
N3 C44 C45 C46 -177.60(13) . . . . ?
N3 C44 C45 C50 -1.1(2) . . . . ?
N3 C44 C49 C48 177.17(13) . . . . ?
N3 C44 C49 C62 1.2(2) . . . . ?
N3 C69 C70 C71 177.41(14) . . . . ?
N4 C79 C80 O2 2.8(2) . . . . ?
N4 C79 C80 C75 -175.98(15) . . . . ?
C1 N1 C26 C25 -150.78(13) . . . . ?
C1 N1 C26 C27 30.3(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C7 C8 123.92(15) . . . . ?
C1 C2 C7 C12 -112.65(15) . . . . ?
C1 C6 C19 C20 80.18(16) . . . . ?
C1 C6 C19 C24 -156.98(14) . . . . ?
C2 C1 C6 C5 3.5(2) . . . . ?
C2 C1 C6 C19 -172.17(13) . . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
C2 C3 C4 C13 -178.75(13) . . . . ?
C2 C7 C8 C9 179.41(14) . . . . ?
C2 C7 C12 C11 177.34(13) . . . . ?
C3 C2 C7 C8 -60.36(19) . . . . ?
C3 C2 C7 C12 63.07(17) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C3 C4 C13 C14 61.51(19) . . . . ?
C3 C4 C13 C18 -64.21(19) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C4 C5 C6 C19 175.44(13) . . . . ?
C4 C13 C14 C15 179.84(17) . . . . ?
C4 C13 C18 C17 177.94(17) . . . . ?
C5 C4 C13 C14 -119.28(16) . . . . ?
C5 C4 C13 C18 115.01(16) . . . . ?
C5 C6 C19 C20 -95.31(16) . . . . ?
C5 C6 C19 C24 27.5(2) . . . . ?
C6 C1 C2 C3 -3.9(2) . . . . ?
C6 C1 C2 C7 171.83(13) . . . . ?
C6 C19 C20 C21 -178.90(13) . . . . ?
C6 C19 C24 C23 179.36(13) . . . . ?
C7 C2 C3 C4 -174.71(14) . . . . ?
C7 C8 C9 C10 -56.5(2) . . . . ?
C8 C7 C12 C11 -56.73(18) . . . . ?
C8 C9 C10 C11 55.9(2) . . . . ?
C9 C10 C11 C12 -55.7(2) . . . . ?
C10 C11 C12 C7 56.8(2) . . . . ?
C12 C7 C8 C9 55.95(18) . . . . ?
C13 C4 C5 C6 178.22(13) . . . . ?
C13 C14 C15 C16 57.0(2) . . . . ?
C14 C13 C18 C17 51.6(2) . . . . ?
C14 C15 C16 C17 -56.9(2) . . . . ?
C15 C16 C17 C18 54.7(2) . . . . ?
C16 C17 C18 C13 -52.2(2) . . . . ?
C18 C13 C14 C15 -54.1(2) . . . . ?
C19 C20 C21 C22 -53.59(18) . . . . ?
C20 C19 C24 C23 -57.52(17) . . . . ?
C20 C21 C22 C23 54.14(19) . . . . ?
C21 C22 C23 C24 -57.79(19) . . . . ?
C22 C23 C24 C19 60.20(18) . . . . ?
C24 C19 C20 C21 54.96(17) . . . . ?
C25 O1 C37 C32 0.7(2) . . . . ?
C25 O1 C37 C36 -179.34(12) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C25 C30 C31 C32 -0.7(2) . . . . ?
C25 C30 C31 C40 -120.89(16) . . . . ?
C25 C30 C31 C41 119.49(15) . . . . ?
C26 N1 C1 C2 -91.79(16) . . . . ?
C26 N1 C1 C6 88.38(16) . . . . ?
C26 C25 C30 C29 2.0(2) . . . . ?
C26 C25 C30 C31 -177.16(13) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C26 C27 C28 C39 163.2(2) . . . . ?
C26 C27 C28 C90 -162.3(2) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C27 C28 C39 C38 95.1(3) . . . . ?
C27 C28 C90 C89 -95.7(3) . . . . ?
C28 C29 C30 C25 -1.6(3) . . . . ?
C28 C29 C30 C31 177.64(19) . . . . ?
C29 C28 C39 C38 -103.5(3) . . . . ?
C29 C28 C90 C89 100.3(3) . . . . ?
C29 C30 C31 C32 -179.86(15) . . . . ?
C29 C30 C31 C40 59.9(2) . . . . ?
C29 C30 C31 C41 -59.67(19) . . . . ?
C30 C25 C26 N1 -179.66(13) . . . . ?
C30 C25 C26 C27 -0.7(2) . . . . ?
C30 C31 C32 C33 -179.89(13) . . . . ?
C30 C31 C32 C37 -0.01(19) . . . . ?
C31 C32 C33 C34 179.50(14) . . . . ?
C31 C32 C37 O1 0.0(2) . . . . ?
C31 C32 C37 C36 -179.99(13) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C32 C33 C34 C43 -177.46(15) . . . . ?
C33 C32 C37 O1 179.90(13) . . . . ?
C33 C32 C37 C36 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.7(2) . . . . ?
C33 C34 C43 C42 -139.40(18) . . . . ?
C34 C35 C36 N2 176.81(14) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C35 C34 C43 C42 42.4(2) . . . . ?
C35 C36 C37 O1 -179.83(13) . . . . ?
C35 C36 C37 C32 0.2(2) . . . . ?
C37 O1 C25 C26 177.33(12) . . . . ?
C37 O1 C25 C30 -1.4(2) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
C39 C28 C29 C30 -161.2(3) . . . . ?
C40 C31 C32 C33 -59.54(18) . . . . ?
C40 C31 C32 C37 120.35(15) . . . . ?
C41 C31 C32 C33 59.75(18) . . . . ?
C41 C31 C32 C37 -120.37(15) . . . . ?
C43 C34 C35 C36 177.54(15) . . . . ?
C44 N3 C69 C68 -154.71(13) . . . . ?
C44 N3 C69 C70 26.9(2) . . . . ?
C44 C45 C46 C47 0.5(2) . . . . ?
C44 C45 C50 C51 -101.08(17) . . . . ?
C44 C45 C50 C55 135.02(15) . . . . ?
C44 C49 C62 C63 -149.38(14) . . . . ?
C44 C49 C62 C67 86.39(17) . . . . ?
C45 C44 C49 C48 -0.5(2) . . . . ?
C45 C44 C49 C62 -176.47(13) . . . . ?
C45 C46 C47 C48 -0.6(2) . . . . ?
C45 C46 C47 C56 -179.16(15) . . . . ?
C45 C50 C51 C52 175.38(16) . . . . ?
C45 C50 C55 C54 -177.32(14) . . . . ?
C46 C45 C50 C51 75.34(18) . . . . ?
C46 C45 C50 C55 -48.6(2) . . . . ?
C46 C47 C48 C49 0.1(2) . . . . ?
C46 C47 C56 C57 95.3(2) . . . . ?
C46 C47 C56 C61 -138.91(16) . . . . ?
C47 C48 C49 C44 0.4(2) . . . . ?
C47 C48 C49 C62 176.36(15) . . . . ?
C47 C56 C57 C58 -177.53(17) . . . . ?
C47 C56 C61 C60 177.87(15) . . . . ?
C48 C47 C56 C57 -83.2(2) . . . . ?
C48 C47 C56 C61 42.6(2) . . . . ?
C48 C49 C62 C63 34.7(2) . . . . ?
C48 C49 C62 C67 -89.51(17) . . . . ?
C49 C44 C45 C46 0.0(2) . . . . ?
C49 C44 C45 C50 176.51(13) . . . . ?
C49 C62 C63 C64 178.40(14) . . . . ?
C49 C62 C67 C66 -178.93(14) . . . . ?
C50 C45 C46 C47 -176.00(14) . . . . ?
C50 C51 C52 C53 56.8(2) . . . . ?
C51 C50 C55 C54 58.32(19) . . . . ?
C51 C52 C53 C54 -54.9(3) . . . . ?
C52 C53 C54 C55 55.2(2) . . . . ?
C53 C54 C55 C50 -57.3(2) . . . . ?
C55 C50 C51 C52 -58.1(2) . . . . ?
C56 C47 C48 C49 178.66(15) . . . . ?
C56 C57 C58 C59 -55.0(3) . . . . ?
C57 C56 C61 C60 -55.4(2) . . . . ?
C57 C58 C59 C60 55.1(3) . . . . ?
C58 C59 C60 C61 -56.6(2) . . . . ?
C59 C60 C61 C56 57.2(2) . . . . ?
C61 C56 C57 C58 54.6(2) . . . . ?
C62 C63 C64 C65 60.2(2) . . . . ?
C63 C62 C67 C66 54.12(18) . . . . ?
C63 C64 C65 C66 -57.8(2) . . . . ?
C64 C65 C66 C67 53.6(2) . . . . ?
C65 C66 C67 C62 -52.5(2) . . . . ?
C67 C62 C63 C64 -57.35(18) . . . . ?
C68 O2 C80 C75 -4.2(2) . . . . ?
C68 O2 C80 C79 177.05(13) . . . . ?
C68 C69 C70 C71 -0.9(2) . . . . ?
C68 C73 C74 C75 -6.8(2) . . . . ?
C68 C73 C74 C83 -127.30(17) . . . . ?
C68 C73 C74 C84 112.34(16) . . . . ?
C69 N3 C44 C45 -89.27(17) . . . . ?
C69 N3 C44 C49 93.08(16) . . . . ?
C69 C68 C73 C72 2.0(2) . . . . ?
C69 C68 C73 C74 -175.70(14) . . . . ?
C69 C70 C71 C72 1.7(2) . . . . ?
C69 C70 C71 C82 -179.63(14) . . . . ?
C70 C71 C72 C73 -0.6(2) . . . . ?
C70 C71 C82 C81 34.2(2) . . . . ?
C71 C72 C73 C68 -1.2(2) . . . . ?
C71 C72 C73 C74 176.53(14) . . . . ?
C72 C71 C82 C81 -147.09(16) . . . . ?
C72 C73 C74 C75 175.53(14) . . . . ?
C72 C73 C74 C83 55.0(2) . . . . ?
C72 C73 C74 C84 -65.33(18) . . . . ?
C73 C68 C69 N3 -179.42(13) . . . . ?
C73 C68 C69 C70 -1.0(2) . . . . ?
C73 C74 C75 C76 -177.57(15) . . . . ?
C73 C74 C75 C80 5.2(2) . . . . ?
C74 C75 C76 C77 -176.86(17) . . . . ?
C74 C75 C80 O2 0.0(2) . . . . ?
C74 C75 C80 C79 178.68(14) . . . . ?
C75 C76 C77 C78 -2.4(3) . . . . ?
C75 C76 C77 C86 178.0(2) . . . . ?
C75 C76 C77 C88 -168.2(9) . . . . ?
C76 C75 C80 O2 -177.35(15) . . . . ?
C76 C75 C80 C79 1.4(2) . . . . ?
C76 C77 C78 C79 2.5(3) . . . . ?
C76 C77 C86 C85 83.3(3) . . . . ?
C76 C77 C88 C87 151.0(13) . . . . ?
C77 C78 C79 N4 173.92(17) . . . . ?
C77 C78 C79 C80 -0.7(3) . . . . ?
C78 C77 C86 C85 -96.3(3) . . . . ?
C78 C77 C88 C87 -13(2) . . . . ?
C78 C79 C80 O2 177.55(15) . . . . ?
C78 C79 C80 C75 -1.3(2) . . . . ?
C80 O2 C68 C69 -178.40(13) . . . . ?
C80 O2 C68 C73 2.4(2) . . . . ?
C80 C75 C76 C77 0.5(3) . . . . ?
C82 C71 C72 C73 -179.29(14) . . . . ?
C83 C74 C75 C76 -56.7(2) . . . . ?
C83 C74 C75 C80 126.06(17) . . . . ?
C84 C74 C75 C76 63.4(2) . . . . ?
C84 C74 C75 C80 -113.81(17) . . . . ?
C86 C77 C78 C79 -177.9(2) . . . . ?
C88 C77 C78 C79 165.4(11) . . . . ?
C90 C28 C29 C30 163.9(2) . . . . ?
