#------------------------------------------------------------------------------
#$Date: 2023-02-23 09:57:30 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568516.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_1568516
loop_
_publ_author_name
'Hauser, Adrian'
'Münzfeld, Luca'
'Schlittenhardt, Sören'
'Köppe, Ralf'
'Uhlmann, Cedric'
'Rauska, Ulf-Christian'
'Ruben, Mario'
'Roesky, Peter W.'
_publ_section_title
;
 Molecular cyclo-P3 complexes of the rare-earth elements via a one-pot
 reaction and selective reduction
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2149
_journal_page_last               2158
_journal_paper_doi               10.1039/D2SC06730G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C55 H82 B N2 O3 Y'
_chemical_formula_sum            'C55 H82 B N2 O3 Y'
_chemical_formula_weight         918.94
_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             2022-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.698(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7490(9)
_cell_length_b                   14.0841(6)
_cell_length_c                   26.9502(17)
_cell_measurement_reflns_used    27662
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      1.97
_cell_volume                     5158.7(5)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details
;
 419 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30771
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.338
_diffrn_reflns_theta_min         1.972
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0526
_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)+(0.0595P)²+7.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9559
_reflns_number_total             13149
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06730g3.cif
_cod_data_source_block           ah161
_cod_database_code               1568516
_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.
;
_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
2.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C45(H45), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C51(H51A,
 H51B), C52(H52A,H52B), C49(H49A,H49B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C8(H8), C2(H2), C38(H38), C26(H26), C27(H27), C28(H28),
 C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C23(H23A,H23B,
 H23C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C31(H31A,
 H31B,H31C), C22(H22A,H22B,H22C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C),
 C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C), C43(H43A,H43B,
 H43C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Y1 Y 0.84353(2) 0.31165(2) 0.38451(2) 0.01664(7) Uani 1 1 d . . . . .
O1 O 0.68053(13) 0.36339(12) 0.36597(6) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.92711(14) 0.18858(14) 0.34931(7) 0.0236(4) Uani 1 1 d . . . . .
O3 O 0.82266(15) 0.44148(14) 0.43723(7) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.73464(15) 0.21115(15) 0.41330(8) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.81888(15) 0.41401(15) 0.31732(8) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.63890(18) 0.23963(17) 0.41533(9) 0.0155(5) Uani 1 1 d . . . . .
C5 C 0.51988(19) 0.36937(18) 0.39330(9) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.45368(19) 0.31984(19) 0.41886(10) 0.0191(5) Uani 1 1 d . . . . .
H4 H 0.391777 0.347766 0.421506 0.023 Uiso 1 1 calc R U . . .
C9 C 0.63346(19) 0.60748(18) 0.28016(10) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.47604(19) 0.23153(18) 0.44031(10) 0.0179(5) Uani 1 1 d . . . . .
C6 C 0.49572(19) 0.46724(18) 0.37053(10) 0.0176(5) Uani 1 1 d . . . . .
C10 C 0.71900(19) 0.55209(18) 0.28163(9) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.767164 0.570535 0.261685 0.021 Uiso 1 1 calc R U . . .
C13 C 0.60864(18) 0.32594(17) 0.39167(9) 0.0156(5) Uani 1 1 d . . . . .
C11 C 0.73539(18) 0.47113(18) 0.31135(9) 0.0159(5) Uani 1 1 d . . . . .
C7 C 0.57458(19) 0.49709(17) 0.33895(9) 0.0168(5) Uani 1 1 d . . . . .
C25 C 0.8426(2) 0.37307(19) 0.23166(10) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.65975(18) 0.44662(17) 0.33900(9) 0.0155(5) Uani 1 1 d . . . . .
C8 C 0.56291(19) 0.57911(18) 0.30911(10) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.505188 0.616380 0.308652 0.022 Uiso 1 1 calc R U . . .
C2 C 0.56921(19) 0.19199(18) 0.43834(9) 0.0174(5) Uani 1 1 d . . . . .
H2 H 0.584875 0.131515 0.453012 0.021 Uiso 1 1 calc R U . . .
C38 C 0.8463(2) 0.0069(2) 0.48914(12) 0.0286(6) Uani 1 1 d . . . . .
H38 H 0.884359 -0.005432 0.520924 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9060(2) 0.3650(2) 0.19603(11) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.882566 0.337003 0.164393 0.029 Uiso 1 1 calc R U . . .
C24 C 0.87835(19) 0.41633(18) 0.27847(10) 0.0180(5) Uani 1 1 d . . . . .
C37 C 0.81422(19) 0.0993(2) 0.47753(10) 0.0217(6) Uani 1 1 d . . . . .
C27 C 1.0019(2) 0.3967(2) 0.20580(12) 0.0285(6) Uani 1 1 d . . . . .
H27 H 1.044573 0.388356 0.181532 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3941(2) 0.4664(2) 0.33766(11) 0.0234(6) Uani 1 1 d . . . . .
H15A H 0.395395 0.423460 0.309167 0.035 Uiso 1 1 calc R U . . .
H15B H 0.377619 0.530723 0.325218 0.035 Uiso 1 1 calc R U . . .
H15C H 0.344479 0.444631 0.357626 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6241(2) 0.69859(19) 0.24883(10) 0.0215(5) Uani 1 1 d . . . . .
C28 C 1.0356(2) 0.4407(2) 0.25086(11) 0.0272(6) Uani 1 1 d . . . . .
H28 H 1.101505 0.463130 0.257052 0.033 Uiso 1 1 calc R U . . .
C36 C 0.75915(18) 0.11653(18) 0.42951(10) 0.0186(5) Uani 1 1 d . . . . .
C29 C 0.9752(2) 0.45278(19) 0.28753(10) 0.0212(5) Uani 1 1 d . . . . .
C41 C 0.73268(19) 0.04021(19) 0.39652(11) 0.0214(5) Uani 1 1 d . . . . .
C16 C 0.4034(2) 0.17710(19) 0.46721(11) 0.0225(6) Uani 1 1 d . . . . .
C42 C 0.8339(2) 0.1784(2) 0.51593(11) 0.0264(6) Uani 1 1 d . . . . .
H42 H 0.831160 0.239749 0.497130 0.032 Uiso 1 1 calc R U . . .
C39 C 0.8243(2) -0.0669(2) 0.45589(12) 0.0307(7) Uani 1 1 d . . . . .
H39 H 0.848546 -0.128881 0.464357 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7074(2) 0.7660(2) 0.27022(12) 0.0292(6) Uani 1 1 d . . . . .
H21A H 0.702671 0.780032 0.305395 0.044 Uiso 1 1 calc R U . . .
H21B H 0.701890 0.825187 0.250845 0.044 Uiso 1 1 calc R U . . .
H21C H 0.770960 0.736036 0.268101 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7392(2) 0.3333(2) 0.21958(10) 0.0228(6) Uani 1 1 d . . . . .
H30 H 0.708098 0.336348 0.250779 0.027 Uiso 1 1 calc R U . . .
C47 C 0.7263(2) 0.0383(2) 0.30268(12) 0.0335(7) Uani 1 1 d . . . . .
H47A H 0.781032 0.083529 0.305297 0.050 Uiso 1 1 calc R U . . .
H47B H 0.682927 0.047787 0.270718 0.050 Uiso 1 1 calc R U . . .
H47C H 0.752257 -0.026632 0.304195 0.050 Uiso 1 1 calc R U . . .
C50 C 1.0761(2) 0.1051(2) 0.37166(12) 0.0294(6) Uani 1 1 d . . . . .
H50A H 1.100964 0.039336 0.370222 0.035 Uiso 1 1 calc R U . . .
H50B H 1.115940 0.138757 0.399956 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6685(2) 0.0541(2) 0.34589(11) 0.0249(6) Uani 1 1 d . . . . .
H45 H 0.644742 0.121318 0.344100 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5252(2) 0.7478(2) 0.24972(12) 0.0295(7) Uani 1 1 d . . . . .
H23A H 0.471637 0.703770 0.237686 0.044 Uiso 1 1 calc R U . . .
H23B H 0.520556 0.803826 0.227918 0.044 Uiso 1 1 calc R U . . .
H23C H 0.520121 0.767377 0.284127 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7624(2) 0.5365(2) 0.49894(11) 0.0300(6) Uani 1 1 d . . . . .
H53A H 0.804140 0.558809 0.529938 0.036 Uiso 1 1 calc R U . . .
H53B H 0.692637 0.539242 0.503948 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7667(2) -0.0503(2) 0.41020(12) 0.0269(6) Uani 1 1 d . . . . .
H40 H 0.750118 -0.101712 0.387686 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0123(2) 0.5082(2) 0.33503(11) 0.0259(6) Uani 1 1 d . . . . .
H33 H 0.977170 0.482961 0.362126 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6759(2) 0.3920(2) 0.17889(12) 0.0308(7) Uani 1 1 d . . . . .
H32A H 0.670786 0.457296 0.190755 0.046 Uiso 1 1 calc R U . . .
H32B H 0.610000 0.363987 0.171624 0.046 Uiso 1 1 calc R U . . .
H32C H 0.706417 0.392112 0.148307 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4938(2) 0.53925(19) 0.41330(11) 0.0242(6) Uani 1 1 d . . . . .
H14A H 0.441899 0.521737 0.432844 0.036 Uiso 1 1 calc R U . . .
H14B H 0.480609 0.602851 0.399114 0.036 Uiso 1 1 calc R U . . .
H14C H 0.557545 0.539024 0.435186 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7794(2) 0.5973(2) 0.45395(11) 0.0297(6) Uani 1 1 d . . . . .
H54A H 0.717500 0.606420 0.430397 0.036 Uiso 1 1 calc R U . . .
H54B H 0.806964 0.660126 0.464865 0.036 Uiso 1 1 calc R U . . .
C55 C 0.8521(2) 0.5393(2) 0.43036(12) 0.0275(6) Uani 1 1 d . . . . .
H55A H 0.848350 0.554651 0.394274 0.033 Uiso 1 1 calc R U . . .
H55B H 0.920106 0.550798 0.447367 0.033 Uiso 1 1 calc R U . . .
C34 C 0.9859(3) 0.6135(2) 0.32855(13) 0.0357(7) Uani 1 1 d . . . . .
H34A H 1.017966 0.640366 0.301633 0.054 Uiso 1 1 calc R U . . .
H34B H 1.008464 0.647266 0.359977 0.054 Uiso 1 1 calc R U . . .
H34C H 0.914426 0.620238 0.319895 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7399(2) 0.2292(2) 0.20297(12) 0.0311(7) Uani 1 1 d . . . . .
H31A H 0.767208 0.224772 0.171488 0.047 Uiso 1 1 calc R U . . .
H31B H 0.672564 0.204377 0.197869 0.047 Uiso 1 1 calc R U . . .
H31C H 0.780552 0.191790 0.228943 0.047 Uiso 1 1 calc R U . . .
C51 C 0.9687(2) 0.1054(2) 0.37739(12) 0.0283(6) Uani 1 1 d . . . . .
H51A H 0.936024 0.046552 0.363389 0.034 Uiso 1 1 calc R U . . .
H51B H 0.960809 0.110542 0.413201 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6322(2) 0.6761(2) 0.19395(11) 0.0266(6) Uani 1 1 d . . . . .
H22A H 0.693590 0.641683 0.192361 0.040 Uiso 1 1 calc R U . . .
H22B H 0.632082 0.735502 0.174962 0.040 Uiso 1 1 calc R U . . .
H22C H 0.576192 0.636916 0.179446 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7907(3) 0.4361(2) 0.48592(11) 0.0325(7) Uani 1 1 d . . . . .
H52A H 0.844475 0.411989 0.511395 0.039 Uiso 1 1 calc R U . . .
H52B H 0.733498 0.392999 0.484651 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5783(2) -0.0108(2) 0.33981(13) 0.0336(7) Uani 1 1 d . . . . .
H46A H 0.599638 -0.077240 0.341421 0.050 Uiso 1 1 calc R U . . .
H46B H 0.537743 0.001437 0.307298 0.050 Uiso 1 1 calc R U . . .
H46C H 0.539669 0.001888 0.366820 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7537(3) 0.1814(3) 0.54932(13) 0.0427(9) Uani 1 1 d . . . . .
H44A H 0.689404 0.189442 0.528408 0.064 Uiso 1 1 calc R U . . .
H44B H 0.765844 0.234812 0.572750 0.064 Uiso 1 1 calc R U . . .
H44C H 0.754227 0.121951 0.568244 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3006(2) 0.2197(2) 0.45717(15) 0.0383(8) Uani 1 1 d . . . . .
H19A H 0.301782 0.283667 0.471525 0.057 Uiso 1 1 calc R U . . .
H19B H 0.255164 0.179715 0.472643 0.057 Uiso 1 1 calc R U . . .
H19C H 0.278772 0.223058 0.420880 0.057 Uiso 1 1 calc R U . . .
C49 C 1.0797(2) 0.1565(3) 0.32264(13) 0.0393(8) Uani 1 1 d . . . . .
H49A H 1.100371 0.112852 0.297388 0.047 Uiso 1 1 calc R U . . .
H49B H 1.126285 0.210426 0.327641 0.047 Uiso 1 1 calc R U . . .
C35 C 1.1222(2) 0.4972(3) 0.35318(13) 0.0386(8) Uani 1 1 d . . . . .
H35A H 1.138530 0.429664 0.357289 0.058 Uiso 1 1 calc R U . . .
H35B H 1.139524 0.529777 0.385448 0.058 Uiso 1 1 calc R U . . .
H35C H 1.159284 0.525186 0.328483 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3941(3) 0.0738(2) 0.44865(15) 0.0408(9) Uani 1 1 d . . . . .
H18A H 0.369356 0.073006 0.412590 0.061 Uiso 1 1 calc R U . . .
H18B H 0.348164 0.039549 0.466688 0.061 Uiso 1 1 calc R U . . .
H18C H 0.458713 0.043088 0.454853 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9757(3) 0.1914(3) 0.30593(13) 0.0414(9) Uani 1 1 d . . . . .
H48A H 0.976435 0.257004 0.292802 0.050 Uiso 1 1 calc R U . . .
H48B H 0.941416 0.149957 0.279170 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9345(3) 0.1723(3) 0.54825(13) 0.0412(8) Uani 1 1 d . . . . .
H43A H 0.936948 0.116243 0.569938 0.062 Uiso 1 1 calc R U . . .
H43B H 0.945787 0.229509 0.569031 0.062 Uiso 1 1 calc R U . . .
H43C H 0.985440 0.167296 0.526602 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4402(3) 0.1770(3) 0.52323(12) 0.0436(9) Uani 1 1 d . . . . .
H17A H 0.506263 0.149139 0.529535 0.065 Uiso 1 1 calc R U . . .
H17B H 0.395487 0.139512 0.540483 0.065 Uiso 1 1 calc R U . . .
H17C H 0.442740 0.242376 0.535849 0.065 Uiso 1 1 calc R U . . .
B1 B 1.0189(3) 0.3199(3) 0.44624(15) 0.0322(8) Uani 1 1 d . . . . .
H1A H 0.952(2) 0.268(2) 0.4521(12) 0.031(9) Uiso 1 1 d . . . . .
H1B H 1.005(2) 0.347(2) 0.4060(13) 0.033(9) Uiso 1 1 d . . . . .
H1C H 1.016(3) 0.379(3) 0.4766(16) 0.065(13) Uiso 1 1 d . . . . .
H1D H 1.091(3) 0.281(3) 0.4526(14) 0.049(11) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 2 3 0.0340
-7 -2 -3 0.0370
-3 1 5 0.0860
-3 -2 -8 0.0920
1 -5 -1 0.0840
-1 5 0 0.0740
1 2 -8 0.1380
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
O1 Y1 O2 130.79(7) . . ?
O1 Y1 O3 71.77(7) . . ?
O1 Y1 B1 148.31(9) . . ?
O1 Y1 H1A 138.9(8) . . ?
O1 Y1 H1B 148.9(9) . . ?
O2 Y1 O3 157.42(7) . . ?
O2 Y1 B1 80.57(9) . . ?
O2 Y1 H1A 79.7(8) . . ?
O2 Y1 H1B 75.4(9) . . ?
O3 Y1 B1 77.04(9) . . ?
O3 Y1 H1A 81.4(8) . . ?
O3 Y1 H1B 82.9(9) . . ?
N1 Y1 O1 66.96(7) . . ?
N1 Y1 O2 93.76(7) . . ?
N1 Y1 O3 97.48(7) . . ?
N1 Y1 N2 129.13(8) . . ?
N1 Y1 B1 112.68(10) . . ?
N1 Y1 H1A 86.9(8) . . ?
N1 Y1 H1B 136.0(9) . . ?
N2 Y1 O1 67.29(7) . . ?
N2 Y1 O2 99.61(7) . . ?
N2 Y1 O3 88.37(7) . . ?
N2 Y1 B1 117.84(11) . . ?
N2 Y1 H1A 143.7(9) . . ?
N2 Y1 H1B 94.8(9) . . ?
B1 Y1 H1A 25.8(8) . . ?
B1 Y1 H1B 24.4(8) . . ?
H1A Y1 H1B 49.5(12) . . ?
C13 O1 Y1 120.33(14) . . ?
C12 O1 Y1 119.38(14) . . ?
C12 O1 C13 118.38(19) . . ?
C51 O2 Y1 123.84(16) . . ?
C48 O2 Y1 128.62(18) . . ?
C48 O2 C51 104.5(2) . . ?
C55 O3 Y1 126.53(16) . . ?
C52 O3 Y1 125.93(17) . . ?
C52 O3 C55 107.0(2) . . ?
C1 N1 Y1 120.70(16) . . ?
C1 N1 C36 116.1(2) . . ?
C36 N1 Y1 123.18(16) . . ?
C11 N2 Y1 118.33(16) . . ?
C11 N2 C24 117.2(2) . . ?
C24 N2 Y1 124.14(16) . . ?
N1 C1 C13 116.8(2) . . ?
N1 C1 C2 127.0(2) . . ?
C2 C1 C13 116.3(2) . . ?
C4 C5 C6 121.8(2) . . ?
C13 C5 C4 116.0(2) . . ?
C13 C5 C6 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C10 C9 C20 118.7(2) . . ?
C8 C9 C10 118.4(2) . . ?
C8 C9 C20 122.8(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 C16 121.9(2) . . ?
C2 C3 C16 119.0(2) . . ?
C5 C6 C7 110.0(2) . . ?
C5 C6 C15 110.4(2) . . ?
C5 C6 C14 108.8(2) . . ?
C7 C6 C15 109.8(2) . . ?
C7 C6 C14 109.2(2) . . ?
C15 C6 C14 108.6(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
O1 C13 C1 111.7(2) . . ?
C5 C13 O1 123.3(2) . . ?
C5 C13 C1 125.1(2) . . ?
N2 C11 C10 126.8(2) . . ?
N2 C11 C12 117.3(2) . . ?
C10 C11 C12 115.9(2) . . ?
C12 C7 C6 122.2(2) . . ?
C12 C7 C8 116.9(2) . . ?
C8 C7 C6 120.9(2) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C30 119.0(2) . . ?
C24 C25 C30 122.4(2) . . ?
O1 C12 C11 112.0(2) . . ?
C7 C12 O1 123.2(2) . . ?
C7 C12 C11 124.8(2) . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C37 121.9(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C24 N2 118.9(2) . . ?
C29 C24 N2 120.8(2) . . ?
C29 C24 C25 120.0(2) . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C42 121.0(3) . . ?
C36 C37 C42 120.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C20 C21 108.4(2) . . ?
C9 C20 C22 110.3(2) . . ?
C21 C20 C22 109.3(2) . . ?
C23 C20 C9 111.9(2) . . ?
C23 C20 C21 109.2(2) . . ?
C23 C20 C22 107.7(2) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C37 C36 N1 120.5(2) . . ?
C41 C36 N1 119.6(2) . . ?
C41 C36 C37 119.8(2) . . ?
C24 C29 C33 121.3(2) . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 C33 120.0(2) . . ?
C36 C41 C45 121.9(2) . . ?
C40 C41 C36 119.3(3) . . ?
C40 C41 C45 118.9(3) . . ?
C3 C16 C18 110.4(2) . . ?
C19 C16 C3 112.0(2) . . ?
C19 C16 C18 106.6(3) . . ?
C17 C16 C3 109.2(2) . . ?
C17 C16 C19 109.8(3) . . ?
C17 C16 C18 108.8(3) . . ?
C37 C42 H42 107.4 . . ?
C37 C42 C44 110.7(3) . . ?
C37 C42 C43 113.7(3) . . ?
C44 C42 H42 107.4 . . ?
C43 C42 H42 107.4 . . ?
C43 C42 C44 109.8(3) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C30 H30 108.0 . . ?
C25 C30 C32 111.5(2) . . ?
C25 C30 C31 111.6(2) . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 109.6(2) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C51 C50 C49 104.5(2) . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C41 C45 C47 111.6(2) . . ?
C41 C45 H45 107.8 . . ?
C41 C45 C46 111.7(2) . . ?
C47 C45 H45 107.8 . . ?
C47 C45 C46 109.8(2) . . ?
C46 C45 H45 107.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C52 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C52 C53 C54 105.2(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C29 C33 H33 107.2 . . ?
C29 C33 C34 111.0(2) . . ?
C29 C33 C35 114.1(3) . . ?
C34 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C35 C33 C34 110.0(3) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C53 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C55 C54 C53 102.8(3) . . ?
C55 C54 H54A 111.2 . . ?
C55 C54 H54B 111.2 . . ?
O3 C55 C54 104.1(2) . . ?
O3 C55 H55A 110.9 . . ?
O3 C55 H55B 110.9 . . ?
C54 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C51 C50 105.2(2) . . ?
O2 C51 H51A 110.7 . . ?
O2 C51 H51B 110.7 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C52 C53 106.5(2) . . ?
O3 C52 H52A 110.4 . . ?
O3 C52 H52B 110.4 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C50 C49 C48 105.1(3) . . ?
H49A C49 H49B 108.8 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C48 C49 106.5(3) . . ?
O2 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Y1 B1 H1A 55.3(16) . . ?
Y1 B1 H1B 54.9(17) . . ?
Y1 B1 H1C 109(2) . . ?
Y1 B1 H1D 139(2) . . ?
H1A B1 H1B 108(2) . . ?
H1A B1 H1C 103(3) . . ?
H1A B1 H1D 111(3) . . ?
H1B B1 H1C 114(3) . . ?
H1B B1 H1D 109(3) . . ?
H1C B1 H1D 112(3) . . ?
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
Y1 O1 2.3376(17) . ?
Y1 O2 2.3567(19) . ?
Y1 O3 2.360(2) . ?
Y1 N1 2.280(2) . ?
Y1 N2 2.299(2) . ?
Y1 B1 2.717(3) . ?
Y1 H1A 2.26(3) . ?
Y1 H1B 2.26(3) . ?
O1 C13 1.394(3) . ?
O1 C12 1.386(3) . ?
O2 C51 1.463(3) . ?
O2 C48 1.432(4) . ?
O3 C55 1.456(3) . ?
O3 C52 1.447(4) . ?
N1 C1 1.385(3) . ?
N1 C36 1.427(3) . ?
N2 C11 1.391(3) . ?
N2 C24 1.423(3) . ?
C1 C13 1.406(3) . ?
C1 C2 1.390(3) . ?
C5 C4 1.407(4) . ?
C5 C6 1.525(3) . ?
C5 C13 1.372(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(4) . ?
C9 C10 1.407(4) . ?
C9 C8 1.392(4) . ?
C9 C20 1.531(4) . ?
C3 C2 1.405(3) . ?
C3 C16 1.526(4) . ?
C6 C7 1.535(3) . ?
C6 C15 1.537(4) . ?
C6 C14 1.539(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C12 1.411(3) . ?
C7 C12 1.370(4) . ?
C7 C8 1.403(3) . ?
C25 C26 1.395(4) . ?
C25 C24 1.420(4) . ?
C25 C30 1.517(4) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.395(4) . ?
C38 C39 1.376(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C24 C29 1.413(4) . ?
C37 C36 1.418(4) . ?
C37 C42 1.516(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 C21 1.532(4) . ?
C20 C23 1.529(4) . ?
C20 C22 1.533(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C36 C41 1.407(4) . ?
C29 C33 1.520(4) . ?
C41 C45 1.521(4) . ?
C41 C40 1.389(4) . ?
C16 C19 1.521(4) . ?
C16 C18 1.537(4) . ?
C16 C17 1.518(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.526(4) . ?
C42 C43 1.521(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C32 1.534(4) . ?
C30 C31 1.534(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.523(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.508(4) . ?
C50 C49 1.514(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.530(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.530(4) . ?
C53 C52 1.522(4) . ?
C40 H40 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.531(4) . ?
C33 C35 1.524(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.515(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
B1 H1A 1.20(3) . ?
B1 H1B 1.14(3) . ?
B1 H1C 1.17(4) . ?
B1 H1D 1.12(4) . ?
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
Y1 O1 C13 C1 -18.4(3) . . . . ?
Y1 O1 C13 C5 161.41(19) . . . . ?
Y1 O1 C12 C11 21.1(3) . . . . ?
Y1 O1 C12 C7 -160.02(19) . . . . ?
Y1 O2 C51 C50 -123.5(2) . . . . ?
Y1 O2 C48 C49 125.7(2) . . . . ?
Y1 O3 C55 C54 150.58(18) . . . . ?
Y1 O3 C52 C53 -165.32(18) . . . . ?
Y1 N1 C1 C13 9.9(3) . . . . ?
Y1 N1 C1 C2 -170.1(2) . . . . ?
Y1 N1 C36 C37 78.1(3) . . . . ?
Y1 N1 C36 C41 -98.7(2) . . . . ?
Y1 N2 C11 C10 163.1(2) . . . . ?
Y1 N2 C11 C12 -15.3(3) . . . . ?
Y1 N2 C24 C25 101.9(2) . . . . ?
Y1 N2 C24 C29 -72.1(3) . . . . ?
N1 C1 C13 O1 5.5(3) . . . . ?
N1 C1 C13 C5 -174.3(2) . . . . ?
N1 C1 C2 C3 176.1(2) . . . . ?
N1 C36 C41 C45 -6.9(4) . . . . ?
N1 C36 C41 C40 172.4(2) . . . . ?
N2 C11 C12 O1 -3.7(3) . . . . ?
N2 C11 C12 C7 177.4(2) . . . . ?
N2 C24 C29 C28 170.5(2) . . . . ?
N2 C24 C29 C33 -12.3(4) . . . . ?
C1 N1 C36 C37 -102.6(3) . . . . ?
C1 N1 C36 C41 80.6(3) . . . . ?
C5 C4 C3 C2 2.8(4) . . . . ?
C5 C4 C3 C16 -178.9(2) . . . . ?
C5 C6 C7 C12 -8.9(3) . . . . ?
C5 C6 C7 C8 172.2(2) . . . . ?
C4 C5 C6 C7 -172.0(2) . . . . ?
C4 C5 C6 C15 -50.7(3) . . . . ?
C4 C5 C6 C14 68.4(3) . . . . ?
C4 C5 C13 O1 177.0(2) . . . . ?
C4 C5 C13 C1 -3.2(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C4 C3 C16 C19 12.8(4) . . . . ?
C4 C3 C16 C18 131.4(3) . . . . ?
C4 C3 C16 C17 -109.0(3) . . . . ?
C9 C10 C11 N2 -176.9(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C6 C5 C4 C3 -178.9(2) . . . . ?
C6 C5 C13 O1 -5.2(4) . . . . ?
C6 C5 C13 C1 174.5(2) . . . . ?
C6 C7 C12 O1 2.2(4) . . . . ?
C6 C7 C12 C11 -179.1(2) . . . . ?
C6 C7 C8 C9 -180.0(2) . . . . ?
C10 C9 C8 C7 -0.6(4) . . . . ?
C10 C9 C20 C21 -61.8(3) . . . . ?
C10 C9 C20 C23 177.7(2) . . . . ?
C10 C9 C20 C22 57.9(3) . . . . ?
C10 C11 C12 O1 177.7(2) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C13 O1 C12 C11 -174.5(2) . . . . ?
C13 O1 C12 C7 4.3(3) . . . . ?
C13 C1 C2 C3 -3.9(4) . . . . ?
C13 C5 C4 C3 -1.2(4) . . . . ?
C13 C5 C6 C7 10.4(3) . . . . ?
C13 C5 C6 C15 131.7(3) . . . . ?
C13 C5 C6 C14 -109.2(3) . . . . ?
C11 N2 C24 C25 -71.7(3) . . . . ?
C11 N2 C24 C29 114.4(3) . . . . ?
C25 C26 C27 C28 -2.4(4) . . . . ?
C25 C24 C29 C28 -3.4(4) . . . . ?
C25 C24 C29 C33 173.8(2) . . . . ?
C12 O1 C13 C1 177.4(2) . . . . ?
C12 O1 C13 C5 -2.8(3) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C8 C9 C20 C21 115.3(3) . . . . ?
C8 C9 C20 C23 -5.2(4) . . . . ?
C8 C9 C20 C22 -125.0(3) . . . . ?
C8 C7 C12 O1 -178.9(2) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C2 C1 C13 O1 -174.5(2) . . . . ?
C2 C1 C13 C5 5.7(4) . . . . ?
C2 C3 C16 C19 -168.8(3) . . . . ?
C2 C3 C16 C18 -50.2(4) . . . . ?
C2 C3 C16 C17 69.4(3) . . . . ?
C38 C37 C36 N1 -172.4(2) . . . . ?
C38 C37 C36 C41 4.3(4) . . . . ?
C38 C37 C42 C44 -86.0(3) . . . . ?
C38 C37 C42 C43 38.2(4) . . . . ?
C38 C39 C40 C41 1.7(4) . . . . ?
C26 C25 C24 N2 -172.0(2) . . . . ?
C26 C25 C24 C29 2.0(4) . . . . ?
C26 C25 C30 C32 -69.9(3) . . . . ?
C26 C25 C30 C31 52.9(3) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C24 N2 C11 C10 -23.0(4) . . . . ?
C24 N2 C11 C12 158.6(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C24 C25 C30 C32 111.7(3) . . . . ?
C24 C25 C30 C31 -125.5(3) . . . . ?
C24 C29 C33 C34 -86.1(3) . . . . ?
C24 C29 C33 C35 149.0(3) . . . . ?
C37 C38 C39 C40 -1.8(4) . . . . ?
C37 C36 C41 C45 176.3(2) . . . . ?
C37 C36 C41 C40 -4.4(4) . . . . ?
C27 C28 C29 C24 2.0(4) . . . . ?
C27 C28 C29 C33 -175.3(3) . . . . ?
C15 C6 C7 C12 -130.7(3) . . . . ?
C15 C6 C7 C8 50.4(3) . . . . ?
C20 C9 C10 C11 176.5(2) . . . . ?
C20 C9 C8 C7 -177.7(2) . . . . ?
C28 C29 C33 C34 91.1(3) . . . . ?
C28 C29 C33 C35 -33.8(4) . . . . ?
C36 N1 C1 C13 -169.4(2) . . . . ?
C36 N1 C1 C2 10.6(4) . . . . ?
C36 C37 C42 C44 91.3(3) . . . . ?
C36 C37 C42 C43 -144.5(3) . . . . ?
C36 C41 C45 C47 111.2(3) . . . . ?
C36 C41 C45 C46 -125.4(3) . . . . ?
C36 C41 C40 C39 1.3(4) . . . . ?
C16 C3 C2 C1 -178.5(2) . . . . ?
C42 C37 C36 N1 10.2(4) . . . . ?
C42 C37 C36 C41 -173.1(2) . . . . ?
C39 C38 C37 C36 -1.3(4) . . . . ?
C39 C38 C37 C42 176.1(3) . . . . ?
C30 C25 C26 C27 -177.5(3) . . . . ?
C30 C25 C24 N2 6.4(4) . . . . ?
C30 C25 C24 C29 -179.6(2) . . . . ?
C50 C49 C48 O2 17.9(4) . . . . ?
C45 C41 C40 C39 -179.3(3) . . . . ?
C53 C54 C55 O3 36.2(3) . . . . ?
C40 C41 C45 C47 -68.1(3) . . . . ?
C40 C41 C45 C46 55.3(3) . . . . ?
C14 C6 C7 C12 110.3(3) . . . . ?
C14 C6 C7 C8 -68.6(3) . . . . ?
C54 C53 C52 O3 0.9(3) . . . . ?
C55 O3 C52 C53 22.4(3) . . . . ?
C51 O2 C48 C49 -34.8(4) . . . . ?
C51 C50 C49 C48 5.4(4) . . . . ?
C52 O3 C55 C54 -37.2(3) . . . . ?
C52 C53 C54 C55 -22.5(3) . . . . ?
C49 C50 C51 O2 -26.3(3) . . . . ?
C48 O2 C51 C50 38.2(3) . . . . ?
