#------------------------------------------------------------------------------
#$Date: 2022-10-14 00:56:59 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130854.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_7130854
loop_
_publ_author_name
'Mondal, Rahul'
'Yuvaraj, K.'
'Rajeshkumar, Thayalan'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Reductive Activation of N2 using a Calcium/Potassium Bimetallic System
 Supported by an Extremely Bulky Diamide Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04841H
_journal_year                    2022
_chemical_formula_sum            'C67 H92 N2 O'
_chemical_formula_weight         941.42
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2czz6k
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-31 deposited with the CCDC.	2022-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.6110(10)
_cell_angle_beta                 98.2900(10)
_cell_angle_gamma                106.0580(10)
_cell_formula_units_Z            2
_cell_length_a                   12.74090(10)
_cell_length_b                   13.90020(10)
_cell_length_c                   16.96350(10)
_cell_measurement_reflns_used    33256
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      79.7720
_cell_measurement_theta_min      3.6690
_cell_volume                     2849.55(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.991
_diffrn_reflns_theta_min         6.442
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0454
_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)+(0.0509P)²+1.0111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9039
_reflns_number_total             10567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04841h2.cif
_cod_data_source_block           Cj1544
_cod_database_code               7130854
_shelx_shelxl_version_number     2016/6
_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_min   0.920
_shelx_estimated_absorpt_t_max   0.945
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 0.77872(7) 0.70844(7) 0.74592(5) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.65557(9) 0.70904(8) 0.85990(7) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.81779(10) 0.67789(9) 0.81882(7) 0.0225(3) Uani 1 1 d . . . . .
H1 H 0.6300(14) 0.7062(12) 0.8097(11) 0.040(4) Uiso 1 1 d . . . . .
N2 N 0.69255(11) 0.76271(9) 0.60717(7) 0.0332(3) Uani 1 1 d . . . . .
C2 C 0.74995(10) 0.67656(9) 0.87763(7) 0.0229(3) Uani 1 1 d . . . . .
H2 H 0.6774(14) 0.7739(13) 0.6545(11) 0.042(5) Uiso 1 1 d . . . . .
C3 C 0.78206(10) 0.64605(9) 0.95211(7) 0.0251(3) Uani 1 1 d . . . . .
H3 H 0.735623 0.641701 0.991727 0.030 Uiso 1 1 calc R U . . .
C4 C 0.88171(11) 0.62160(9) 0.96982(8) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.94649(10) 0.62469(10) 0.91093(8) 0.0262(3) Uani 1 1 d . . . . .
H5 H 1.014430 0.608407 0.923038 0.031 Uiso 1 1 calc R U . . .
C6 C 0.91518(10) 0.65116(9) 0.83364(7) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.98833(11) 0.65169(10) 0.76993(8) 0.0278(3) Uani 1 1 d . . . . .
C8 C 0.93368(12) 0.67697(10) 0.69066(8) 0.0306(3) Uani 1 1 d . . . . .
C9 C 0.98366(16) 0.67634(13) 0.62255(10) 0.0487(4) Uani 1 1 d . . . . .
H9 H 1.050523 0.657809 0.626464 0.058 Uiso 1 1 calc R U . . .
C10 C 0.93891(19) 0.70178(17) 0.54972(11) 0.0646(6) Uani 1 1 d D . . . .
C11 C 0.84088(17) 0.72942(14) 0.54448(9) 0.0533(5) Uani 1 1 d . . . . .
H11 H 0.808931 0.746321 0.494566 0.064 Uiso 1 1 calc R U . . .
C12 C 0.78919(13) 0.73267(11) 0.61079(8) 0.0339(3) Uani 1 1 d . . . . .
C13 C 0.83638(11) 0.70428(10) 0.68311(8) 0.0273(3) Uani 1 1 d . . . . .
C14 C 0.91836(12) 0.59578(10) 1.05325(8) 0.0304(3) Uani 1 1 d . . . . .
H14A H 0.987553 0.576175 1.054379 0.037 Uiso 1 1 calc R U . . .
H14B H 0.861166 0.537447 1.067360 0.037 Uiso 1 1 calc R U . . .
C15 C 0.93793(13) 0.68288(12) 1.11533(8) 0.0374(3) Uani 1 1 d . . . . .
H15A H 0.992210 0.741746 1.100451 0.056 Uiso 1 1 calc R U . . .
H15B H 0.966018 0.664031 1.167742 0.056 Uiso 1 1 calc R U . . .
H15C H 0.868161 0.698861 1.117710 0.056 Uiso 1 1 calc R U . . .
C16 C 1.00826(12) 0.54781(11) 0.75987(8) 0.0341(3) Uani 1 1 d . . . . .
H16A H 1.042127 0.530807 0.811217 0.051 Uiso 1 1 calc R U . . .
H16B H 1.057775 0.549488 0.720435 0.051 Uiso 1 1 calc R U . . .
H16C H 0.937534 0.497138 0.741556 0.051 Uiso 1 1 calc R U . . .
C17 C 1.10034(13) 0.73067(13) 0.79582(11) 0.0474(4) Uani 1 1 d . . . . .
H17A H 1.088819 0.797251 0.801115 0.071 Uiso 1 1 calc R U . . .
H17B H 1.148186 0.730027 0.755573 0.071 Uiso 1 1 calc R U . . .
H17C H 1.135468 0.715120 0.847271 0.071 Uiso 1 1 calc R U . . .
C18 C 1.0099(4) 0.7133(3) 0.48197(17) 0.0471(10) Uani 0.665(6) 1 d D . P A 1
H18A H 0.992143 0.762725 0.445243 0.057 Uiso 0.665(6) 1 calc R U P A 1
H18B H 1.089519 0.737284 0.504615 0.057 Uiso 0.665(6) 1 calc R U P A 1
C19 C 0.9843(3) 0.6121(3) 0.43767(19) 0.0708(12) Uani 0.665(6) 1 d D . P A 1
H19A H 1.006774 0.564974 0.473666 0.106 Uiso 0.665(6) 1 calc R U P A 1
H19B H 1.024652 0.618118 0.392229 0.106 Uiso 0.665(6) 1 calc R U P A 1
H19C H 0.904614 0.587339 0.418287 0.106 Uiso 0.665(6) 1 calc R U P A 1
C20 C 0.57932(10) 0.70670(10) 0.91455(7) 0.0247(3) Uani 1 1 d . . . . .
C21 C 0.47484(11) 0.63525(10) 0.90114(8) 0.0267(3) Uani 1 1 d . . . . .
C22 C 0.39994(11) 0.63995(10) 0.95241(8) 0.0297(3) Uani 1 1 d . . . . .
H22 H 0.328238 0.593548 0.942383 0.036 Uiso 1 1 calc R U . . .
C23 C 0.42578(11) 0.70952(10) 1.01737(8) 0.0286(3) Uani 1 1 d . . . . .
C24 C 0.53101(11) 0.77723(10) 1.03048(8) 0.0279(3) Uani 1 1 d . . . . .
H24 H 0.550785 0.824357 1.075568 0.033 Uiso 1 1 calc R U . . .
C25 C 0.60853(10) 0.77856(10) 0.97996(8) 0.0254(3) Uani 1 1 d . . . . .
C26 C 0.43914(11) 0.55607(10) 0.83186(8) 0.0281(3) Uani 1 1 d . . . . .
H26 H 0.506088 0.555481 0.807700 0.034 Uiso 1 1 calc R U . . .
C27 C 0.35594(13) 0.58243(11) 0.76743(8) 0.0354(3) Uani 1 1 d . . . . .
H27A H 0.290951 0.587740 0.791087 0.043 Uiso 1 1 calc R U . . .
H27B H 0.390630 0.648569 0.748226 0.043 Uiso 1 1 calc R U . . .
C28 C 0.31771(14) 0.50395(13) 0.69691(9) 0.0427(4) Uani 1 1 d . . . . .
H28A H 0.260305 0.521175 0.658766 0.051 Uiso 1 1 calc R U . . .
H28B H 0.380989 0.504902 0.668937 0.051 Uiso 1 1 calc R U . . .
C29 C 0.27110(14) 0.39931(13) 0.72316(10) 0.0467(4) Uani 1 1 d . . . . .
H29A H 0.252706 0.350015 0.676424 0.056 Uiso 1 1 calc R U . . .
H29B H 0.202099 0.395757 0.744807 0.056 Uiso 1 1 calc R U . . .
C30 C 0.35340(14) 0.37262(11) 0.78645(9) 0.0423(4) Uani 1 1 d . . . . .
H30A H 0.419088 0.368878 0.763008 0.051 Uiso 1 1 calc R U . . .
H30B H 0.319278 0.305828 0.804809 0.051 Uiso 1 1 calc R U . . .
C31 C 0.38942(13) 0.45049(10) 0.85771(8) 0.0343(3) Uani 1 1 d . . . . .
H31A H 0.444935 0.432453 0.897067 0.041 Uiso 1 1 calc R U . . .
H31B H 0.324748 0.450004 0.883956 0.041 Uiso 1 1 calc R U . . .
C32 C 0.34194(11) 0.70704(10) 1.07277(8) 0.0301(3) Uani 1 1 d . . . . .
H32 H 0.267161 0.687797 1.039037 0.036 Uiso 1 1 calc R U . . .
C33 C 0.34253(14) 0.62689(11) 1.13240(10) 0.0395(3) Uani 1 1 d . . . . .
H33A H 0.329858 0.561158 1.102950 0.047 Uiso 1 1 calc R U . . .
H33B H 0.416052 0.643306 1.166356 0.047 Uiso 1 1 calc R U . . .
C34 C 0.25388(15) 0.61916(12) 1.18537(10) 0.0440(4) Uani 1 1 d . . . . .
H34A H 0.179849 0.595051 1.152198 0.053 Uiso 1 1 calc R U . . .
H34B H 0.260035 0.569572 1.225273 0.053 Uiso 1 1 calc R U . . .
C35 C 0.26543(13) 0.71998(12) 1.22830(9) 0.0401(3) Uani 1 1 d . . . . .
H35A H 0.203274 0.713847 1.258552 0.048 Uiso 1 1 calc R U . . .
H35B H 0.335187 0.739969 1.266844 0.048 Uiso 1 1 calc R U . . .
C36 C 0.26572(13) 0.79982(12) 1.16943(10) 0.0403(4) Uani 1 1 d . . . . .
H36A H 0.278034 0.865471 1.198919 0.048 Uiso 1 1 calc R U . . .
H36B H 0.192724 0.783570 1.134782 0.048 Uiso 1 1 calc R U . . .
C37 C 0.35590(13) 0.80720(11) 1.11767(10) 0.0382(3) Uani 1 1 d . . . . .
H37A H 0.352761 0.858666 1.078916 0.046 Uiso 1 1 calc R U . . .
H37B H 0.429296 0.828538 1.151906 0.046 Uiso 1 1 calc R U . . .
C38 C 0.72008(10) 0.85829(10) 0.99451(8) 0.0268(3) Uani 1 1 d . . . . .
H38 H 0.777119 0.824644 0.983913 0.032 Uiso 1 1 calc R U . . .
C39 C 0.75374(12) 0.90562(11) 1.08023(8) 0.0355(3) Uani 1 1 d . . . . .
H39A H 0.699365 0.940489 1.092524 0.043 Uiso 1 1 calc R U . . .
H39B H 0.753017 0.852182 1.117691 0.043 Uiso 1 1 calc R U . . .
C40 C 0.86909(13) 0.98048(12) 1.09214(9) 0.0402(4) Uani 1 1 d . . . . .
H40A H 0.887490 1.011433 1.147501 0.048 Uiso 1 1 calc R U . . .
H40B H 0.924358 0.944623 1.084197 0.048 Uiso 1 1 calc R U . . .
C41 C 0.87469(13) 1.06193(12) 1.03393(10) 0.0434(4) Uani 1 1 d . . . . .
H41A H 0.951146 1.106897 1.040371 0.052 Uiso 1 1 calc R U . . .
H41B H 0.825293 1.102553 1.045556 0.052 Uiso 1 1 calc R U . . .
C42 C 0.83982(13) 1.01557(12) 0.94845(10) 0.0439(4) Uani 1 1 d . . . . .
H42A H 0.893664 0.980521 0.935339 0.053 Uiso 1 1 calc R U . . .
H42B H 0.840404 1.069428 0.911403 0.053 Uiso 1 1 calc R U . . .
C43 C 0.72422(12) 0.94115(11) 0.93682(9) 0.0371(3) Uani 1 1 d . . . . .
H43A H 0.669420 0.976961 0.946156 0.044 Uiso 1 1 calc R U . . .
H43B H 0.704679 0.911078 0.881180 0.044 Uiso 1 1 calc R U . . .
C44 C 0.67284(12) 0.83255(11) 0.54922(8) 0.0312(3) Uani 1 1 d . . . . .
C45 C 0.74253(12) 0.93097(11) 0.55506(8) 0.0309(3) Uani 1 1 d . . . . .
C46 C 0.72082(12) 0.99504(11) 0.49696(8) 0.0336(3) Uani 1 1 d . . . . .
H46 H 0.767920 1.061740 0.500290 0.040 Uiso 1 1 calc R U . . .
C47 C 0.63266(13) 0.96475(11) 0.43430(8) 0.0341(3) Uani 1 1 d . . . . .
C48 C 0.56524(13) 0.86721(11) 0.43085(8) 0.0349(3) Uani 1 1 d . . . . .
H48 H 0.504533 0.845420 0.388570 0.042 Uiso 1 1 calc R U . . .
C49 C 0.58299(13) 0.79953(10) 0.48712(8) 0.0334(3) Uani 1 1 d . . . . .
C50 C 0.83961(12) 0.96970(11) 0.62221(8) 0.0322(3) Uani 1 1 d . . . . .
H50 H 0.839196 0.914428 0.658751 0.039 Uiso 1 1 calc R U . . .
C51 C 0.83130(12) 1.06014(12) 0.67180(8) 0.0363(3) Uani 1 1 d . . . . .
H51A H 0.830679 1.116138 0.637105 0.044 Uiso 1 1 calc R U . . .
H51B H 0.761081 1.042100 0.693808 0.044 Uiso 1 1 calc R U . . .
C52 C 0.92847(12) 1.09393(13) 0.74020(9) 0.0406(4) Uani 1 1 d . . . . .
H52A H 0.922344 1.153686 0.770295 0.049 Uiso 1 1 calc R U . . .
H52B H 0.925333 1.039786 0.777238 0.049 Uiso 1 1 calc R U . . .
C53 C 1.03854(13) 1.11929(14) 0.70982(10) 0.0462(4) Uani 1 1 d . . . . .
H53A H 1.099486 1.136243 0.755770 0.055 Uiso 1 1 calc R U . . .
H53B H 1.045608 1.178777 0.678048 0.055 Uiso 1 1 calc R U . . .
C54 C 1.04834(14) 1.03190(16) 0.65849(10) 0.0526(5) Uani 1 1 d . . . . .
H54A H 1.052592 0.975794 0.692319 0.063 Uiso 1 1 calc R U . . .
H54B H 1.117506 1.052819 0.635319 0.063 Uiso 1 1 calc R U . . .
C55 C 0.95002(13) 0.99580(14) 0.59111(9) 0.0455(4) Uani 1 1 d . . . . .
H55A H 0.951713 1.048971 0.553291 0.055 Uiso 1 1 calc R U . . .
H55B H 0.956635 0.935820 0.561626 0.055 Uiso 1 1 calc R U . . .
C56 C 0.61313(13) 1.03624(11) 0.37156(8) 0.0365(3) Uani 1 1 d . . . . .
H56 H 0.656906 1.105512 0.393523 0.044 Uiso 1 1 calc R U . . .
C57 C 0.65412(15) 1.01537(16) 0.29501(11) 0.0530(5) Uani 1 1 d . . . . .
H57A H 0.613156 0.946654 0.272157 0.064 Uiso 1 1 calc R U . . .
H57B H 0.733520 1.018922 0.307177 0.064 Uiso 1 1 calc R U . . .
C58 C 0.63854(15) 1.09080(17) 0.23364(12) 0.0590(5) Uani 1 1 d . . . . .
H58A H 0.685465 1.158687 0.254376 0.071 Uiso 1 1 calc R U . . .
H58B H 0.662884 1.073171 0.183703 0.071 Uiso 1 1 calc R U . . .
C59 C 0.51947(12) 1.09208(11) 0.21561(8) 0.0353(3) Uani 1 1 d . . . . .
H59A H 0.513609 1.145265 0.179031 0.042 Uiso 1 1 calc R U . . .
H59B H 0.473899 1.026900 0.188336 0.042 Uiso 1 1 calc R U . . .
C60 C 0.47557(14) 1.11082(12) 0.29052(9) 0.0406(4) Uani 1 1 d . . . . .
H60A H 0.395712 1.104997 0.277140 0.049 Uiso 1 1 calc R U . . .
H60B H 0.513967 1.179960 0.313629 0.049 Uiso 1 1 calc R U . . .
C61 C 0.49232(14) 1.03604(13) 0.35237(10) 0.0423(4) Uani 1 1 d . . . . .
H61A H 0.467045 1.053316 0.402015 0.051 Uiso 1 1 calc R U . . .
H61B H 0.446489 0.967774 0.331708 0.051 Uiso 1 1 calc R U . . .
C62 C 0.50244(14) 0.69565(11) 0.48093(9) 0.0405(4) Uani 1 1 d . . . . .
H62 H 0.532563 0.656281 0.522334 0.049 Uiso 1 1 calc R U . . .
C63 C 0.49007(15) 0.63985(12) 0.39933(10) 0.0475(4) Uani 1 1 d . . . . .
H63A H 0.468813 0.681365 0.356811 0.057 Uiso 1 1 calc R U . . .
H63B H 0.562304 0.630387 0.391865 0.057 Uiso 1 1 calc R U . . .
C64 C 0.40357(17) 0.53770(13) 0.39088(12) 0.0593(5) Uani 1 1 d . . . . .
H64A H 0.393714 0.507625 0.335753 0.071 Uiso 1 1 calc R U . . .
H64B H 0.430091 0.492566 0.427885 0.071 Uiso 1 1 calc R U . . .
C65 C 0.29298(16) 0.54624(13) 0.40903(11) 0.0536(5) Uani 1 1 d . . . . .
H65A H 0.262445 0.585387 0.368546 0.064 Uiso 1 1 calc R U . . .
H65B H 0.240242 0.478410 0.406029 0.064 Uiso 1 1 calc R U . . .
C66 C 0.30587(19) 0.59704(16) 0.49119(11) 0.0667(6) Uani 1 1 d . . . . .
H66A H 0.330474 0.554981 0.531964 0.080 Uiso 1 1 calc R U . . .
H66B H 0.233469 0.603999 0.500950 0.080 Uiso 1 1 calc R U . . .
C67 C 0.38959(16) 0.70014(14) 0.49906(10) 0.0529(4) Uani 1 1 d . . . . .
H67A H 0.398560 0.730300 0.554065 0.063 Uiso 1 1 calc R U . . .
H67B H 0.361069 0.744021 0.461884 0.063 Uiso 1 1 calc R U . . .
C18A C 0.9569(5) 0.6639(5) 0.4660(3) 0.0405(17) Uani 0.335(6) 1 d D . P A 2
H18C H 0.934801 0.589656 0.459295 0.049 Uiso 0.335(6) 1 calc R U P A 2
H18D H 0.915156 0.689998 0.421914 0.049 Uiso 0.335(6) 1 calc R U P A 2
C19A C 1.0781(5) 0.7067(8) 0.4698(4) 0.099(3) Uani 0.335(6) 1 d D . P A 2
H19D H 1.098115 0.779585 0.481108 0.149 Uiso 0.335(6) 1 calc R U P A 2
H19E H 1.099087 0.691698 0.418462 0.149 Uiso 0.335(6) 1 calc R U P A 2
H19F H 1.116976 0.677084 0.512201 0.149 Uiso 0.335(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2022-dcqc3 2022
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
C13 O1 C1 117.82(10) . . ?
C2 N1 C20 123.16(11) . . ?
C2 N1 H1 114.8(11) . . ?
C20 N1 H1 117.1(11) . . ?
C6 C1 O1 123.53(11) . . ?
C6 C1 C2 122.08(11) . . ?
O1 C1 C2 114.40(10) . . ?
C12 N2 C44 118.69(12) . . ?
C12 N2 H2 112.2(11) . . ?
C44 N2 H2 115.5(11) . . ?
C3 C2 N1 122.52(11) . . ?
C3 C2 C1 118.34(11) . . ?
N1 C2 C1 119.11(11) . . ?
C2 C3 C4 121.00(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.96(12) . . ?
C5 C4 C14 121.25(12) . . ?
C3 C4 C14 119.75(12) . . ?
C4 C5 C6 122.06(11) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 117.48(11) . . ?
C1 C6 C7 122.22(11) . . ?
C5 C6 C7 120.28(11) . . ?
C8 C7 C6 110.23(10) . . ?
C8 C7 C17 109.20(12) . . ?
C6 C7 C17 109.31(11) . . ?
C8 C7 C16 109.39(11) . . ?
C6 C7 C16 109.91(11) . . ?
C17 C7 C16 108.77(12) . . ?
C13 C8 C9 117.62(13) . . ?
C13 C8 C7 122.35(12) . . ?
C9 C8 C7 120.00(13) . . ?
C10 C9 C8 122.12(15) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.64(14) . . ?
C9 C10 C18 117.3(2) . . ?
C11 C10 C18 123.39(18) . . ?
C9 C10 C18A 125.3(2) . . ?
C11 C10 C18A 111.6(2) . . ?
C12 C11 C10 121.30(14) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 N2 122.10(13) . . ?
C11 C12 C13 118.07(13) . . ?
N2 C12 C13 119.82(12) . . ?
C8 C13 O1 123.48(11) . . ?
C8 C13 C12 122.22(12) . . ?
O1 C13 C12 114.28(11) . . ?
C4 C14 C15 112.52(11) . . ?
C4 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C4 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C10 107.7(3) . . ?
C19 C18 H18A 110.2 . . ?
C10 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
C10 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.58(12) . . ?
C21 C20 N1 120.03(11) . . ?
C25 C20 N1 119.35(11) . . ?
C22 C21 C20 118.32(12) . . ?
C22 C21 C26 118.82(12) . . ?
C20 C21 C26 122.82(11) . . ?
C23 C22 C21 122.66(12) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C22 C23 C24 117.63(12) . . ?
C22 C23 C32 119.72(12) . . ?
C24 C23 C32 122.61(12) . . ?
C23 C24 C25 122.52(12) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 118.22(12) . . ?
C24 C25 C38 120.23(12) . . ?
C20 C25 C38 121.52(11) . . ?
C21 C26 C31 112.72(11) . . ?
C21 C26 C27 110.48(11) . . ?
C31 C26 C27 109.73(11) . . ?
C21 C26 H26 107.9 . . ?
C31 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C27 C26 111.90(12) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.88(13) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 111.10(13) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 111.15(13) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C26 111.41(12) . . ?
C30 C31 H31A 109.3 . . ?
C26 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C26 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C23 C32 C37 114.29(11) . . ?
C23 C32 C33 111.21(11) . . ?
C37 C32 C33 109.36(12) . . ?
C23 C32 H32 107.2 . . ?
C37 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
C34 C33 C32 111.88(12) . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 111.39(13) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 110.86(13) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C37 111.27(13) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C32 C37 C36 111.21(12) . . ?
C32 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C32 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C25 C38 C43 111.75(11) . . ?
C25 C38 C39 113.90(11) . . ?
C43 C38 C39 109.19(12) . . ?
C25 C38 H38 107.2 . . ?
C43 C38 H38 107.2 . . ?
C39 C38 H38 107.2 . . ?
C40 C39 C38 111.31(12) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 111.02(12) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 110.33(13) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 111.42(13) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C38 C43 C42 110.56(12) . . ?
C38 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C49 120.92(12) . . ?
C45 C44 N2 120.52(12) . . ?
C49 C44 N2 118.56(13) . . ?
C46 C45 C44 118.27(13) . . ?
C46 C45 C50 119.42(13) . . ?
C44 C45 C50 122.32(12) . . ?
C47 C46 C45 122.40(14) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C48 C47 C46 117.66(13) . . ?
C48 C47 C56 121.62(12) . . ?
C46 C47 C56 120.72(13) . . ?
C47 C48 C49 122.57(13) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C44 118.19(13) . . ?
C48 C49 C62 119.14(13) . . ?
C44 C49 C62 122.61(12) . . ?
C45 C50 C55 111.77(11) . . ?
C45 C50 C51 112.90(11) . . ?
C55 C50 C51 109.61(13) . . ?
C45 C50 H50 107.4 . . ?
C55 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C52 C51 C50 110.92(12) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 111.61(13) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.15(14) . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C53 C54 C55 111.67(14) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?
C50 C55 C54 112.15(13) . . ?
C50 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C50 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C47 111.98(13) . . ?
C57 C56 C61 109.43(12) . . ?
C47 C56 C61 113.17(13) . . ?
C57 C56 H56 107.3 . . ?
C47 C56 H56 107.3 . . ?
C61 C56 H56 107.3 . . ?
C56 C57 C58 111.43(14) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C59 C58 C57 111.67(14) . . ?
C59 C58 H58A 109.3 . . ?
C57 C58 H58A 109.3 . . ?
C59 C58 H58B 109.3 . . ?
C57 C58 H58B 109.3 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 111.49(13) . . ?
C60 C59 H59A 109.3 . . ?
C58 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C61 111.44(12) . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
C61 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C56 C61 C60 112.01(13) . . ?
C56 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C56 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C49 C62 C67 111.08(13) . . ?
C49 C62 C63 112.23(13) . . ?
C67 C62 C63 110.56(13) . . ?
C49 C62 H62 107.6 . . ?
C67 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C64 C63 C62 112.45(16) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 111.64(14) . . ?
C65 C64 H64A 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C65 C64 H64B 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 110.83(16) . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C67 111.00(15) . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C62 112.33(16) . . ?
C66 C67 H67A 109.1 . . ?
C62 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C62 C67 H67B 109.1 . . ?
H67A C67 H67B 107.9 . . ?
C19A C18A C10 101.7(5) . . ?
C19A C18A H18C 111.4 . . ?
C10 C18A H18C 111.4 . . ?
C19A C18A H18D 111.4 . . ?
C10 C18A H18D 111.4 . . ?
H18C C18A H18D 109.3 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 C13 1.3872(15) . ?
O1 C1 1.3880(14) . ?
N1 C2 1.3943(16) . ?
N1 C20 1.4311(16) . ?
N1 H1 0.862(18) . ?
C1 C6 1.3825(17) . ?
C1 C2 1.4084(18) . ?
N2 C12 1.3994(18) . ?
N2 C44 1.4453(17) . ?
N2 H2 0.872(18) . ?
C2 C3 1.3858(17) . ?
C3 C4 1.3972(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3789(19) . ?
C4 C14 1.5102(17) . ?
C5 C6 1.4040(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5244(18) . ?
C7 C8 1.5193(18) . ?
C7 C17 1.536(2) . ?
C7 C16 1.5428(19) . ?
C8 C13 1.3837(19) . ?
C8 C9 1.398(2) . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(2) . ?
C10 C18 1.548(3) . ?
C10 C18A 1.570(5) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4028(18) . ?
C14 C15 1.5239(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.506(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.4067(18) . ?
C20 C25 1.4073(18) . ?
C21 C22 1.3936(18) . ?
C21 C26 1.5152(18) . ?
C22 C23 1.3846(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3917(19) . ?
C23 C32 1.5154(18) . ?
C24 C25 1.3948(18) . ?
C24 H24 0.9500 . ?
C25 C38 1.5235(18) . ?
C26 C31 1.5327(19) . ?
C26 C27 1.5350(19) . ?
C26 H26 1.0000 . ?
C27 C28 1.524(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.517(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.528(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.5213(19) . ?
C32 C33 1.526(2) . ?
C32 H32 1.0000 . ?
C33 C34 1.525(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.521(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.513(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.527(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.5271(19) . ?
C38 C39 1.5302(19) . ?
C38 H38 1.0000 . ?
C39 C40 1.530(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.517(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.402(2) . ?
C44 C49 1.402(2) . ?
C45 C46 1.3957(19) . ?
C45 C50 1.5192(19) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(2) . ?
C47 C56 1.5173(19) . ?
C48 C49 1.3976(19) . ?
C48 H48 0.9500 . ?
C49 C62 1.513(2) . ?
C50 C55 1.527(2) . ?
C50 C51 1.5293(19) . ?
C50 H50 1.0000 . ?
C51 C52 1.527(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.517(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.528(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.517(2) . ?
C56 C61 1.526(2) . ?
C56 H56 1.0000 . ?
C57 C58 1.529(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.509(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.504(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.532(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.530(3) . ?
C62 C63 1.533(2) . ?
C62 H62 1.0000 . ?
C63 C64 1.526(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.520(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.511(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.520(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C18A C19A 1.484(6) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 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
C13 O1 C1 C6 5.18(17) . . . . ?
C13 O1 C1 C2 -175.09(11) . . . . ?
C20 N1 C2 C3 -4.85(19) . . . . ?
C20 N1 C2 C1 177.43(11) . . . . ?
C6 C1 C2 C3 -0.88(18) . . . . ?
O1 C1 C2 C3 179.39(11) . . . . ?
C6 C1 C2 N1 176.94(11) . . . . ?
O1 C1 C2 N1 -2.80(16) . . . . ?
N1 C2 C3 C4 -174.83(12) . . . . ?
C1 C2 C3 C4 2.90(18) . . . . ?
C2 C3 C4 C5 -2.33(19) . . . . ?
C2 C3 C4 C14 175.63(12) . . . . ?
C3 C4 C5 C6 -0.33(19) . . . . ?
C14 C4 C5 C6 -178.25(12) . . . . ?
O1 C1 C6 C5 178.08(11) . . . . ?
C2 C1 C6 C5 -1.64(18) . . . . ?
O1 C1 C6 C7 -0.80(19) . . . . ?
C2 C1 C6 C7 179.49(11) . . . . ?
C4 C5 C6 C1 2.26(19) . . . . ?
C4 C5 C6 C7 -178.85(12) . . . . ?
C1 C6 C7 C8 -4.34(17) . . . . ?
C5 C6 C7 C8 176.82(11) . . . . ?
C1 C6 C7 C17 115.69(14) . . . . ?
C5 C6 C7 C17 -63.15(16) . . . . ?
C1 C6 C7 C16 -124.99(13) . . . . ?
C5 C6 C7 C16 56.16(16) . . . . ?
C6 C7 C8 C13 5.57(18) . . . . ?
C17 C7 C8 C13 -114.52(15) . . . . ?
C16 C7 C8 C13 126.54(14) . . . . ?
C6 C7 C8 C9 -176.56(14) . . . . ?
C17 C7 C8 C9 63.35(18) . . . . ?
C16 C7 C8 C9 -55.59(18) . . . . ?
C13 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C9 C10 -177.97(18) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C8 C9 C10 C18 171.3(2) . . . . ?
C8 C9 C10 C18A -153.8(4) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C18 C10 C11 C12 -169.7(2) . . . . ?
C18A C10 C11 C12 158.1(3) . . . . ?
C10 C11 C12 N2 178.28(18) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
C44 N2 C12 C11 -28.5(2) . . . . ?
C44 N2 C12 C13 151.76(13) . . . . ?
C9 C8 C13 O1 -179.72(14) . . . . ?
C7 C8 C13 O1 -1.8(2) . . . . ?
C9 C8 C13 C12 -1.3(2) . . . . ?
C7 C8 C13 C12 176.58(13) . . . . ?
C1 O1 C13 C8 -3.87(18) . . . . ?
C1 O1 C13 C12 177.64(11) . . . . ?
C11 C12 C13 C8 2.3(2) . . . . ?
N2 C12 C13 C8 -177.93(13) . . . . ?
C11 C12 C13 O1 -179.17(14) . . . . ?
N2 C12 C13 O1 0.59(19) . . . . ?
C5 C4 C14 C15 115.43(14) . . . . ?
C3 C4 C14 C15 -62.49(17) . . . . ?
C9 C10 C18 C19 89.2(3) . . . . ?
C11 C10 C18 C19 -100.3(3) . . . . ?
C2 N1 C20 C21 -107.06(14) . . . . ?
C2 N1 C20 C25 75.12(16) . . . . ?
C25 C20 C21 C22 2.36(19) . . . . ?
N1 C20 C21 C22 -175.43(11) . . . . ?
C25 C20 C21 C26 -179.84(12) . . . . ?
N1 C20 C21 C26 2.36(19) . . . . ?
C20 C21 C22 C23 -2.4(2) . . . . ?
C26 C21 C22 C23 179.66(12) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C21 C22 C23 C32 -177.15(12) . . . . ?
C22 C23 C24 C25 1.6(2) . . . . ?
C32 C23 C24 C25 179.18(12) . . . . ?
C23 C24 C25 C20 -1.64(19) . . . . ?
C23 C24 C25 C38 176.44(12) . . . . ?
C21 C20 C25 C24 -0.41(18) . . . . ?
N1 C20 C25 C24 177.41(11) . . . . ?
C21 C20 C25 C38 -178.46(11) . . . . ?
N1 C20 C25 C38 -0.65(18) . . . . ?
C22 C21 C26 C31 -50.98(16) . . . . ?
C20 C21 C26 C31 131.23(13) . . . . ?
C22 C21 C26 C27 72.18(16) . . . . ?
C20 C21 C26 C27 -105.61(14) . . . . ?
C21 C26 C27 C28 -179.69(12) . . . . ?
C31 C26 C27 C28 -54.81(16) . . . . ?
C26 C27 C28 C29 54.82(18) . . . . ?
C27 C28 C29 C30 -54.69(18) . . . . ?
C28 C29 C30 C31 55.68(18) . . . . ?
C29 C30 C31 C26 -57.04(17) . . . . ?
C21 C26 C31 C30 179.51(12) . . . . ?
C27 C26 C31 C30 55.93(16) . . . . ?
C22 C23 C32 C37 -155.06(13) . . . . ?
C24 C23 C32 C37 27.41(19) . . . . ?
C22 C23 C32 C33 80.52(16) . . . . ?
C24 C23 C32 C33 -97.02(16) . . . . ?
C23 C32 C33 C34 -176.60(12) . . . . ?
C37 C32 C33 C34 56.24(16) . . . . ?
C32 C33 C34 C35 -55.51(18) . . . . ?
C33 C34 C35 C36 54.44(18) . . . . ?
C34 C35 C36 C37 -55.51(18) . . . . ?
C23 C32 C37 C36 177.60(12) . . . . ?
C33 C32 C37 C36 -57.00(16) . . . . ?
C35 C36 C37 C32 57.59(18) . . . . ?
C24 C25 C38 C43 -102.64(14) . . . . ?
C20 C25 C38 C43 75.38(15) . . . . ?
C24 C25 C38 C39 21.69(17) . . . . ?
C20 C25 C38 C39 -160.30(12) . . . . ?
C25 C38 C39 C40 176.74(12) . . . . ?
C43 C38 C39 C40 -57.57(16) . . . . ?
C38 C39 C40 C41 57.24(18) . . . . ?
C39 C40 C41 C42 -55.65(18) . . . . ?
C40 C41 C42 C43 56.28(18) . . . . ?
C25 C38 C43 C42 -175.56(13) . . . . ?
C39 C38 C43 C42 57.52(16) . . . . ?
C41 C42 C43 C38 -57.79(18) . . . . ?
C12 N2 C44 C45 -65.44(17) . . . . ?
C12 N2 C44 C49 114.33(15) . . . . ?
C49 C44 C45 C46 -0.6(2) . . . . ?
N2 C44 C45 C46 179.13(12) . . . . ?
C49 C44 C45 C50 179.10(13) . . . . ?
N2 C44 C45 C50 -1.1(2) . . . . ?
C44 C45 C46 C47 0.4(2) . . . . ?
C50 C45 C46 C47 -179.36(13) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C45 C46 C47 C56 -178.94(13) . . . . ?
C46 C47 C48 C49 -0.2(2) . . . . ?
C56 C47 C48 C49 178.74(14) . . . . ?
C47 C48 C49 C44 0.0(2) . . . . ?
C47 C48 C49 C62 177.40(14) . . . . ?
C45 C44 C49 C48 0.5(2) . . . . ?
N2 C44 C49 C48 -179.31(12) . . . . ?
C45 C44 C49 C62 -176.86(13) . . . . ?
N2 C44 C49 C62 3.4(2) . . . . ?
C46 C45 C50 C55 -65.11(17) . . . . ?
C44 C45 C50 C55 115.16(15) . . . . ?
C46 C45 C50 C51 59.01(17) . . . . ?
C44 C45 C50 C51 -120.73(15) . . . . ?
C45 C50 C51 C52 177.99(13) . . . . ?
C55 C50 C51 C52 -56.71(16) . . . . ?
C50 C51 C52 C53 57.27(18) . . . . ?
C51 C52 C53 C54 -55.15(18) . . . . ?
C52 C53 C54 C55 53.51(19) . . . . ?
C45 C50 C55 C54 -178.31(14) . . . . ?
C51 C50 C55 C54 55.75(18) . . . . ?
C53 C54 C55 C50 -54.7(2) . . . . ?
C48 C47 C56 C57 -77.70(19) . . . . ?
C46 C47 C56 C57 101.25(17) . . . . ?
C48 C47 C56 C61 46.6(2) . . . . ?
C46 C47 C56 C61 -134.49(15) . . . . ?
C47 C56 C57 C58 -177.50(15) . . . . ?
C61 C56 C57 C58 56.2(2) . . . . ?
C56 C57 C58 C59 -56.4(2) . . . . ?
C57 C58 C59 C60 54.7(2) . . . . ?
C58 C59 C60 C61 -53.87(19) . . . . ?
C57 C56 C61 C60 -55.85(18) . . . . ?
C47 C56 C61 C60 178.51(12) . . . . ?
C59 C60 C61 C56 55.22(18) . . . . ?
C48 C49 C62 C67 -68.15(17) . . . . ?
C44 C49 C62 C67 109.14(16) . . . . ?
C48 C49 C62 C63 56.20(19) . . . . ?
C44 C49 C62 C63 -126.51(15) . . . . ?
C49 C62 C63 C64 -176.39(13) . . . . ?
C67 C62 C63 C64 -51.76(18) . . . . ?
C62 C63 C64 C65 53.7(2) . . . . ?
C63 C64 C65 C66 -55.9(2) . . . . ?
C64 C65 C66 C67 57.1(2) . . . . ?
C65 C66 C67 C62 -56.5(2) . . . . ?
C49 C62 C67 C66 178.50(13) . . . . ?
C63 C62 C67 C66 53.21(19) . . . . ?
C9 C10 C18A C19A -62.9(7) . . . . ?
C11 C10 C18A C19A 141.5(5) . . . . ?
