#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557543.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_1557543
loop_
_publ_author_name
'Yuvaraj, K.'
'Douair, Iskander'
'Jones, Dafydd D. L.'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Sterically controlled reductive oligomerisations of CO by activated
 magnesium(i) compounds: deltate vs. ethenediolate formation
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3516
_journal_page_last               3522
_journal_paper_doi               10.1039/D0SC00836B
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C57 H88 N2 O'
_chemical_formula_weight         817.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.100(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2198(7)
_cell_length_b                   10.7700(6)
_cell_length_c                   28.9971(15)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      70.8700
_cell_measurement_theta_min      3.2770
_cell_volume                     5036.7(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 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1874
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41363
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         6.554
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47558
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0584P)²+1.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5309
_reflns_number_total             9509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00836b2.cif
_cod_data_source_block           Cj1400
_cod_depositor_comments
;Adding full bibliography for 1557543--1557552.cif.

 Adding full bibliography for 1557543--1557552.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557543
_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   0.913
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.53984(13) 0.3331(2) 0.83458(8) 0.0452(6) Uani 1 1 d . . . . .
N1 N 0.45581(14) 0.8039(2) 0.69430(8) 0.0270(6) Uani 1 1 d . . . . .
C1 C 0.57815(17) 0.6725(3) 0.59217(10) 0.0268(6) Uani 1 1 d . . . . .
H1 H 0.489(2) 0.753(4) 0.6757(14) 0.065(12) Uiso 1 1 d . . . . .
N2 N 0.51547(13) 0.7301(2) 0.61580(8) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.64342(17) 0.7470(3) 0.57918(10) 0.0289(7) Uani 1 1 d . . . . .
C3 C 0.64657(17) 0.8855(3) 0.58849(11) 0.0302(7) Uani 1 1 d . . . . .
H3 H 0.587937 0.915636 0.585441 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6829(2) 0.9125(3) 0.63804(11) 0.0386(8) Uani 1 1 d . . . . .
H4A H 0.740369 0.880442 0.642781 0.046 Uiso 1 1 calc R U . . .
H4B H 0.649998 0.868299 0.659788 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6833(2) 1.0513(3) 0.64899(12) 0.0428(8) Uani 1 1 d . . . . .
H5A H 0.625497 1.080925 0.648788 0.051 Uiso 1 1 calc R U . . .
H5B H 0.711966 1.065197 0.680444 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7267(2) 1.1257(3) 0.61386(12) 0.0421(8) Uani 1 1 d . . . . .
H6A H 0.721585 1.215496 0.620339 0.051 Uiso 1 1 calc R U . . .
H6B H 0.786457 1.104501 0.617077 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6896(2) 1.0989(3) 0.56478(12) 0.0414(8) Uani 1 1 d . . . . .
H7A H 0.720903 1.144751 0.542722 0.050 Uiso 1 1 calc R U . . .
H7B H 0.631455 1.128234 0.560631 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6920(2) 0.9603(3) 0.55414(11) 0.0370(8) Uani 1 1 d . . . . .
H8A H 0.750354 0.932282 0.555792 0.044 Uiso 1 1 calc R U . . .
H8B H 0.665704 0.945121 0.522243 0.044 Uiso 1 1 calc R U . . .
C9 C 0.70726(17) 0.6880(3) 0.55895(10) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.751289 0.737096 0.549669 0.036 Uiso 1 1 calc R U . . .
C10 C 0.70900(18) 0.5612(3) 0.55188(11) 0.0327(7) Uani 1 1 d . . . . .
C11 C 0.78182(18) 0.5034(3) 0.53031(11) 0.0372(8) Uani 1 1 d . . . . .
H11 H 0.813335 0.573673 0.518001 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8414(2) 0.4384(3) 0.56682(12) 0.0438(8) Uani 1 1 d . . . . .
H12A H 0.812982 0.367120 0.579773 0.053 Uiso 1 1 calc R U . . .
H12B H 0.858176 0.496828 0.592469 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9189(2) 0.3922(4) 0.54585(13) 0.0541(10) Uani 1 1 d . . . . .
H13A H 0.949893 0.463965 0.535156 0.065 Uiso 1 1 calc R U . . .
H13B H 0.955555 0.347565 0.569812 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8946(2) 0.3072(4) 0.50589(14) 0.0583(11) Uani 1 1 d . . . . .
H14A H 0.868366 0.231853 0.517325 0.070 Uiso 1 1 calc R U . . .
H14B H 0.944978 0.281207 0.491935 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8348(2) 0.3689(4) 0.46902(14) 0.0576(10) Uani 1 1 d . . . . .
H15A H 0.817223 0.308142 0.444301 0.069 Uiso 1 1 calc R U . . .
H15B H 0.863061 0.438471 0.454857 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7581(2) 0.4182(3) 0.49016(12) 0.0467(9) Uani 1 1 d . . . . .
H16A H 0.722031 0.463443 0.466073 0.056 Uiso 1 1 calc R U . . .
H16B H 0.726067 0.347378 0.500759 0.056 Uiso 1 1 calc R U . . .
C17 C 0.64397(18) 0.4903(3) 0.56525(10) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.644155 0.403129 0.560294 0.036 Uiso 1 1 calc R U . . .
C18 C 0.57815(17) 0.5439(3) 0.58586(10) 0.0283(7) Uani 1 1 d . . . . .
C19 C 0.50765(17) 0.4632(3) 0.59880(11) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.470455 0.516826 0.615698 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4564(2) 0.4129(3) 0.55581(12) 0.0423(8) Uani 1 1 d . . . . .
H20A H 0.492903 0.364904 0.537129 0.051 Uiso 1 1 calc R U . . .
H20B H 0.433281 0.483366 0.536674 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3855(2) 0.3298(3) 0.56766(12) 0.0471(9) Uani 1 1 d . . . . .
H21A H 0.344843 0.380216 0.582704 0.057 Uiso 1 1 calc R U . . .
H21B H 0.356817 0.294657 0.538733 0.057 Uiso 1 1 calc R U . . .
C22 C 0.4164(2) 0.2256(3) 0.59959(14) 0.0494(9) Uani 1 1 d . . . . .
H22A H 0.451595 0.169346 0.583093 0.059 Uiso 1 1 calc R U . . .
H22B H 0.368546 0.177162 0.608292 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4660(2) 0.2741(3) 0.64308(13) 0.0472(9) Uani 1 1 d . . . . .
H23A H 0.488280 0.203195 0.662256 0.057 Uiso 1 1 calc R U . . .
H23B H 0.429154 0.322492 0.661446 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5375(2) 0.3562(3) 0.63125(12) 0.0421(8) Uani 1 1 d . . . . .
H24A H 0.577796 0.305059 0.616248 0.051 Uiso 1 1 calc R U . . .
H24B H 0.566380 0.390725 0.660236 0.051 Uiso 1 1 calc R U . . .
C25 C 0.46024(16) 0.8045(3) 0.59394(10) 0.0262(6) Uani 1 1 d . . . . .
C26 C 0.44851(19) 0.8151(3) 0.54190(11) 0.0376(8) Uani 1 1 d . . . . .
H26A H 0.497652 0.782587 0.529034 0.056 Uiso 1 1 calc R U . . .
H26B H 0.440576 0.902472 0.533090 0.056 Uiso 1 1 calc R U . . .
H26C H 0.399654 0.767130 0.529695 0.056 Uiso 1 1 calc R U . . .
C27 C 0.40924(16) 0.8811(3) 0.61922(10) 0.0281(7) Uani 1 1 d . . . . .
H27 H 0.372427 0.936398 0.601781 0.034 Uiso 1 1 calc R U . . .
C28 C 0.40855(16) 0.8822(3) 0.66660(10) 0.0262(6) Uani 1 1 d . . . . .
C29 C 0.35696(19) 0.9752(3) 0.68929(11) 0.0358(7) Uani 1 1 d . . . . .
H29A H 0.316225 0.931631 0.706015 0.054 Uiso 1 1 calc R U . . .
H29B H 0.328041 1.028947 0.665532 0.054 Uiso 1 1 calc R U . . .
H29C H 0.392929 1.025885 0.711127 0.054 Uiso 1 1 calc R U . . .
C30 C 0.44207(16) 0.7759(3) 0.74121(10) 0.0264(6) Uani 1 1 d . . . . .
C31 C 0.36910(16) 0.7132(3) 0.75015(10) 0.0275(7) Uani 1 1 d . . . . .
C32 C 0.30322(17) 0.6756(3) 0.71156(11) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.315146 0.721753 0.683083 0.037 Uiso 1 1 calc R U . . .
C33 C 0.21455(17) 0.7095(3) 0.72081(11) 0.0348(7) Uani 1 1 d . . . . .
H33A H 0.200900 0.666623 0.749238 0.042 Uiso 1 1 calc R U . . .
H33B H 0.211039 0.800040 0.726092 0.042 Uiso 1 1 calc R U . . .
C34 C 0.30861(19) 0.5372(3) 0.70064(12) 0.0371(8) Uani 1 1 d . . . . .
H34A H 0.365035 0.517602 0.692674 0.045 Uiso 1 1 calc R U . . .
H34B H 0.298948 0.488434 0.728512 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2453(2) 0.4996(3) 0.66054(13) 0.0462(9) Uani 1 1 d . . . . .
H35A H 0.259452 0.540062 0.631756 0.055 Uiso 1 1 calc R U . . .
H35B H 0.247968 0.408581 0.656029 0.055 Uiso 1 1 calc R U . . .
C36 C 0.15784(19) 0.5356(3) 0.66911(12) 0.0421(8) Uani 1 1 d . . . . .
H36A H 0.119390 0.516225 0.641202 0.051 Uiso 1 1 calc R U . . .
H36B H 0.140708 0.486180 0.695247 0.051 Uiso 1 1 calc R U . . .
C37 C 0.15189(18) 0.6726(3) 0.68025(12) 0.0400(8) Uani 1 1 d . . . . .
H37A H 0.095234 0.691623 0.687964 0.048 Uiso 1 1 calc R U . . .
H37B H 0.161963 0.722040 0.652617 0.048 Uiso 1 1 calc R U . . .
C38 C 0.36002(17) 0.6803(3) 0.79539(10) 0.0318(7) Uani 1 1 d . . . . .
H38 H 0.310041 0.641123 0.801859 0.038 Uiso 1 1 calc R U . . .
C39 C 0.42122(18) 0.7023(3) 0.83183(11) 0.0352(7) Uani 1 1 d . . . . .
C40 C 0.4155(6) 0.6494(6) 0.8808(5) 0.034(2) Uani 0.705(5) 1 d D . P A 1
H40 H 0.471729 0.655382 0.898541 0.041 Uiso 0.705(5) 1 calc R U P A 1
C41 C 0.3558(4) 0.7293(5) 0.90553(16) 0.0381(12) Uani 0.705(5) 1 d D . P A 1
H41A H 0.374414 0.816859 0.905802 0.046 Uiso 0.705(5) 1 calc R U P A 1
H41B H 0.299780 0.725135 0.888378 0.046 Uiso 0.705(5) 1 calc R U P A 1
C42 C 0.3519(4) 0.6853(5) 0.95510(17) 0.0485(15) Uani 0.705(5) 1 d D . P A 1
H42A H 0.406619 0.697577 0.973162 0.058 Uiso 0.705(5) 1 calc R U P A 1
H42B H 0.310625 0.735438 0.969726 0.058 Uiso 0.705(5) 1 calc R U P A 1
C43 C 0.3281(4) 0.5489(6) 0.9562(2) 0.0468(17) Uani 0.705(5) 1 d D . P A 1
H43A H 0.330464 0.520844 0.988829 0.056 Uiso 0.705(5) 1 calc R U P A 1
H43B H 0.270452 0.538500 0.941743 0.056 Uiso 0.705(5) 1 calc R U P A 1
C44 C 0.3857(3) 0.4693(5) 0.93060(17) 0.0469(14) Uani 0.705(5) 1 d D . P A 1
H44A H 0.366532 0.381977 0.930259 0.056 Uiso 0.705(5) 1 calc R U P A 1
H44B H 0.442319 0.472163 0.947144 0.056 Uiso 0.705(5) 1 calc R U P A 1
C45 C 0.3882(3) 0.5142(4) 0.88102(16) 0.0434(13) Uani 0.705(5) 1 d D . P A 1
H45A H 0.332441 0.505787 0.863722 0.052 Uiso 0.705(5) 1 calc R U P A 1
H45B H 0.427255 0.462339 0.865383 0.052 Uiso 0.705(5) 1 calc R U P A 1
C46 C 0.49164(17) 0.7655(3) 0.82201(10) 0.0339(7) Uani 1 1 d . . . . .
H46 H 0.533356 0.783119 0.846664 0.041 Uiso 1 1 calc R U . . .
C47 C 0.50365(17) 0.8041(3) 0.77743(10) 0.0293(7) Uani 1 1 d . . . . .
C48 C 0.58134(17) 0.8762(3) 0.76924(11) 0.0316(7) Uani 1 1 d . . . . .
H48 H 0.579154 0.893746 0.735268 0.038 Uiso 1 1 calc R U . . .
C49 C 0.66052(18) 0.8018(3) 0.78359(12) 0.0415(8) Uani 1 1 d . . . . .
H49A H 0.661993 0.778703 0.816717 0.050 Uiso 1 1 calc R U . . .
H49B H 0.659331 0.724164 0.765240 0.050 Uiso 1 1 calc R U . . .
C50 C 0.73886(19) 0.8743(3) 0.77635(13) 0.0453(9) Uani 1 1 d . . . . .
H50A H 0.788195 0.824220 0.787429 0.054 Uiso 1 1 calc R U . . .
H50B H 0.740401 0.890324 0.742835 0.054 Uiso 1 1 calc R U . . .
C51 C 0.7417(2) 0.9961(4) 0.80212(13) 0.0523(10) Uani 1 1 d . . . . .
H51A H 0.791457 1.043298 0.795476 0.063 Uiso 1 1 calc R U . . .
H51B H 0.746001 0.979949 0.835900 0.063 Uiso 1 1 calc R U . . .
C52 C 0.6641(2) 1.0734(3) 0.78790(14) 0.0532(10) Uani 1 1 d . . . . .
H52A H 0.663200 1.097753 0.754919 0.064 Uiso 1 1 calc R U . . .
H52B H 0.665817 1.150212 0.806756 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5852(2) 1.0002(3) 0.79469(13) 0.0441(9) Uani 1 1 d . . . . .
H53A H 0.582982 0.985122 0.828221 0.053 Uiso 1 1 calc R U . . .
H53B H 0.536111 1.050521 0.783283 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5774(2) 0.4234(3) 0.80805(13) 0.0498(9) Uani 1 1 d . . . . .
H54A H 0.634641 0.397535 0.803711 0.060 Uiso 1 1 calc R U . . .
H54B H 0.580235 0.503952 0.824619 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5282(2) 0.4374(4) 0.76238(14) 0.0638(11) Uani 1 1 d . . . . .
H55A H 0.523197 0.356552 0.746796 0.096 Uiso 1 1 calc R U . . .
H55B H 0.556034 0.496010 0.743327 0.096 Uiso 1 1 calc R U . . .
H55C H 0.472886 0.468745 0.766750 0.096 Uiso 1 1 calc R U . . .
C56 C 0.5811(2) 0.3145(4) 0.87900(13) 0.0547(10) Uani 1 1 d . . . . .
H56A H 0.586266 0.394486 0.895907 0.066 Uiso 1 1 calc R U . . .
H56B H 0.637626 0.282210 0.876483 0.066 Uiso 1 1 calc R U . . .
C57 C 0.5338(2) 0.2241(4) 0.90499(14) 0.0576(10) Uani 1 1 d . . . . .
H57A H 0.478308 0.257284 0.907981 0.086 Uiso 1 1 calc R U . . .
H57B H 0.563034 0.210584 0.935915 0.086 Uiso 1 1 calc R U . . .
H57C H 0.528813 0.145147 0.888133 0.086 Uiso 1 1 calc R U . . .
C40A C 0.4038(8) 0.6845(18) 0.8835(10) 0.030(5) Uani 0.295(5) 1 d D . P A 2
H40A H 0.417838 0.764119 0.900235 0.036 Uiso 0.295(5) 1 calc R U P A 2
C41A C 0.3164(7) 0.6480(14) 0.8925(4) 0.050(4) Uani 0.295(5) 1 d D . P A 2
H41C H 0.277449 0.715414 0.881941 0.060 Uiso 0.295(5) 1 calc R U P A 2
H41D H 0.299545 0.572239 0.874630 0.060 Uiso 0.295(5) 1 calc R U P A 2
C42A C 0.3118(9) 0.6239(18) 0.9438(4) 0.048(4) Uani 0.295(5) 1 d D . P A 2
H42C H 0.324261 0.701735 0.961289 0.058 Uiso 0.295(5) 1 calc R U P A 2
H42D H 0.254634 0.598393 0.948532 0.058 Uiso 0.295(5) 1 calc R U P A 2
C43A C 0.3718(7) 0.5240(15) 0.9626(6) 0.055(5) Uani 0.295(5) 1 d D . P A 2
H43C H 0.356099 0.443799 0.947413 0.067 Uiso 0.295(5) 1 calc R U P A 2
H43D H 0.368991 0.514376 0.996323 0.067 Uiso 0.295(5) 1 calc R U P A 2
C44A C 0.4596(6) 0.5578(12) 0.9537(4) 0.050(3) Uani 0.295(5) 1 d D . P A 2
H44C H 0.497153 0.487902 0.963376 0.060 Uiso 0.295(5) 1 calc R U P A 2
H44D H 0.478034 0.630980 0.972733 0.060 Uiso 0.295(5) 1 calc R U P A 2
C45A C 0.4662(7) 0.5871(11) 0.9027(4) 0.045(3) Uani 0.295(5) 1 d D . P A 2
H45C H 0.522907 0.617069 0.899297 0.054 Uiso 0.295(5) 1 calc R U P A 2
H45D H 0.457138 0.509886 0.884364 0.054 Uiso 0.295(5) 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_
_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
C56 O1 C54 113.9(3) . . ?
C28 N1 C30 124.2(2) . . ?
C28 N1 H1 110(2) . . ?
C30 N1 H1 124(2) . . ?
C18 C1 C2 121.2(2) . . ?
C18 C1 N2 120.3(2) . . ?
C2 C1 N2 118.3(2) . . ?
C25 N2 C1 121.2(2) . . ?
C9 C2 C1 117.7(3) . . ?
C9 C2 C3 120.7(2) . . ?
C1 C2 C3 121.6(2) . . ?
C2 C3 C4 111.0(2) . . ?
C2 C3 C8 114.3(2) . . ?
C4 C3 C8 110.4(2) . . ?
C2 C3 H3 106.9 . . ?
C4 C3 H3 106.9 . . ?
C8 C3 H3 106.9 . . ?
C3 C4 C5 112.1(3) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 111.6(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.2(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.2(3) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C3 111.1(3) . . ?
C7 C8 H8A 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C2 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C2 C9 H9 118.7 . . ?
C9 C10 C17 118.2(3) . . ?
C9 C10 C11 119.5(3) . . ?
C17 C10 C11 122.2(3) . . ?
C16 C11 C12 110.4(3) . . ?
C16 C11 C10 114.9(3) . . ?
C12 C11 C10 111.3(3) . . ?
C16 C11 H11 106.5 . . ?
C12 C11 H11 106.5 . . ?
C10 C11 H11 106.5 . . ?
C11 C12 C13 111.0(3) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.2(3) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 111.9(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 110.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C11 C16 C15 111.6(3) . . ?
C11 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C11 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C10 C17 C18 121.8(3) . . ?
C10 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C1 C18 C17 118.3(3) . . ?
C1 C18 C19 121.7(2) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C19 C20 111.2(2) . . ?
C18 C19 C24 112.7(2) . . ?
C20 C19 C24 110.1(3) . . ?
C18 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C24 C19 H19 107.5 . . ?
C19 C20 C21 112.6(3) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 111.5(3) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.6(3) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 111.2(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C19 112.0(3) . . ?
C23 C24 H24A 109.2 . . ?
C19 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C19 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N2 C25 C27 120.5(3) . . ?
N2 C25 C26 122.5(2) . . ?
C27 C25 C26 117.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C25 125.8(3) . . ?
C28 C27 H27 117.1 . . ?
C25 C27 H27 117.1 . . ?
N1 C28 C27 121.8(2) . . ?
N1 C28 C29 117.7(3) . . ?
C27 C28 C29 120.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C47 C30 C31 120.7(3) . . ?
C47 C30 N1 119.6(2) . . ?
C31 C30 N1 119.5(2) . . ?
C38 C31 C30 118.3(3) . . ?
C38 C31 C32 119.6(3) . . ?
C30 C31 C32 122.1(3) . . ?
C31 C32 C34 111.2(2) . . ?
C31 C32 C33 114.0(2) . . ?
C34 C32 C33 110.1(2) . . ?
C31 C32 H32 107.1 . . ?
C34 C32 H32 107.1 . . ?
C33 C32 H32 107.1 . . ?
C37 C33 C32 111.3(3) . . ?
C37 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C37 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C32 111.7(3) . . ?
C35 C34 H34A 109.3 . . ?
C32 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C32 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 111.9(3) . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C35 111.5(3) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C33 111.5(3) . . ?
C36 C37 H37A 109.3 . . ?
C33 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C33 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C31 C38 C39 122.6(3) . . ?
C31 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C46 C39 C38 117.7(3) . . ?
C46 C39 C40 120.2(5) . . ?
C38 C39 C40 121.9(5) . . ?
C46 C39 C40A 119.6(8) . . ?
C38 C39 C40A 121.3(7) . . ?
C45 C40 C41 109.7(6) . . ?
C45 C40 C39 113.8(8) . . ?
C41 C40 C39 109.1(6) . . ?
C45 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C39 C40 H40 108.0 . . ?
C42 C41 C40 111.1(6) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 110.9(5) . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 111.4(5) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C40 110.2(6) . . ?
C44 C45 H45A 109.6 . . ?
C40 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C40 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C39 C46 C47 122.6(3) . . ?
C39 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C30 118.2(3) . . ?
C46 C47 C48 119.9(3) . . ?
C30 C47 C48 122.0(3) . . ?
C47 C48 C53 111.3(2) . . ?
C47 C48 C49 112.0(2) . . ?
C53 C48 C49 109.7(3) . . ?
C47 C48 H48 107.9 . . ?
C53 C48 H48 107.9 . . ?
C49 C48 H48 107.9 . . ?
C50 C49 C48 112.4(3) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C49 111.1(3) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.1(3) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 111.1(3) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C48 C53 C52 112.3(3) . . ?
C48 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C48 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
O1 C54 C55 109.5(3) . . ?
O1 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
O1 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C57 109.6(3) . . ?
O1 C56 H56A 109.8 . . ?
C57 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C57 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41A C40A C45A 110.7(11) . . ?
C41A C40A C39 117.6(17) . . ?
C45A C40A C39 104.8(14) . . ?
C41A C40A H40A 107.8 . . ?
C45A C40A H40A 107.8 . . ?
C39 C40A H40A 107.8 . . ?
C42A C41A C40A 111.0(15) . . ?
C42A C41A H41C 109.4 . . ?
C40A C41A H41C 109.4 . . ?
C42A C41A H41D 109.4 . . ?
C40A C41A H41D 109.4 . . ?
H41C C41A H41D 108.0 . . ?
C43A C42A C41A 112.2(11) . . ?
C43A C42A H42C 109.2 . . ?
C41A C42A H42C 109.2 . . ?
C43A C42A H42D 109.2 . . ?
C41A C42A H42D 109.2 . . ?
H42C C42A H42D 107.9 . . ?
C42A C43A C44A 110.3(10) . . ?
C42A C43A H43C 109.6 . . ?
C44A C43A H43C 109.6 . . ?
C42A C43A H43D 109.6 . . ?
C44A C43A H43D 109.6 . . ?
H43C C43A H43D 108.1 . . ?
C43A C44A C45A 112.2(10) . . ?
C43A C44A H44C 109.2 . . ?
C45A C44A H44C 109.2 . . ?
C43A C44A H44D 109.2 . . ?
C45A C44A H44D 109.2 . . ?
H44C C44A H44D 107.9 . . ?
C40A C45A C44A 112.7(14) . . ?
C40A C45A H45C 109.1 . . ?
C44A C45A H45C 109.1 . . ?
C40A C45A H45D 109.1 . . ?
C44A C45A H45D 109.1 . . ?
H45C C45A H45D 107.8 . . ?
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 C56 1.402(4) . ?
O1 C54 1.418(4) . ?
N1 C28 1.346(4) . ?
N1 C30 1.434(4) . ?
N1 H1 0.97(4) . ?
C1 C18 1.397(4) . ?
C1 C2 1.411(4) . ?
C1 N2 1.427(3) . ?
N2 C25 1.314(4) . ?
C2 C9 1.396(4) . ?
C2 C3 1.516(4) . ?
C3 C4 1.522(4) . ?
C3 C8 1.529(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.513(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.526(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C17 1.390(4) . ?
C10 C11 1.527(4) . ?
C11 C16 1.500(5) . ?
C11 C12 1.526(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.535(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.496(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.402(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.515(4) . ?
C19 C20 1.523(4) . ?
C19 C24 1.533(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.425(4) . ?
C25 C26 1.505(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.501(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C47 1.403(4) . ?
C30 C31 1.411(4) . ?
C31 C38 1.382(4) . ?
C31 C32 1.518(4) . ?
C32 C34 1.529(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C33 C37 1.523(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.517(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.516(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.391(4) . ?
C38 H38 0.9500 . ?
C39 C46 1.385(4) . ?
C39 C40 1.541(13) . ?
C39 C40A 1.56(3) . ?
C40 C45 1.523(6) . ?
C40 C41 1.530(6) . ?
C40 H40 1.0000 . ?
C41 C42 1.521(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.520(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.521(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.391(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.520(4) . ?
C48 C53 1.524(4) . ?
C48 C49 1.534(4) . ?
C48 H48 1.0000 . ?
C49 C50 1.525(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.508(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.528(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.479(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.493(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C40A C41A 1.521(8) . ?
C40A C45A 1.522(8) . ?
C40A H40A 1.0000 . ?
C41A C42A 1.518(7) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A C43A 1.513(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.519(8) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.525(7) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306196
