#------------------------------------------------------------------------------
#$Date: 2022-02-16 02:04:42 +0200 (Wed, 16 Feb 2022) $
#$Revision: 272984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709527.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_7709527
loop_
_publ_author_name
'Dodonov, Vladimir Alekseevich'
'Kushnerova, Olga A.'
'Rumyantcev, Roman V.'
'Novikov, Alexander S.'
'Osmanov, Vladimir K.'
'Fedushkin, Igor Leonidovich'
_publ_section_title
;
 Cycloaddition of isoselenocyanates to sodium and magnesium metallacycles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04366H
_journal_year                    2022
_chemical_formula_sum            'C64 H67 Mg N7 O Se'
_chemical_formula_weight         1053.51
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-11 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.728(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.435(3)
_cell_length_b                   22.776(3)
_cell_length_c                   22.188(3)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.31
_cell_volume                     10965(3)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1883
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            116500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.891
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.5902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       prism
_exptl_crystal_F_000             4432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.551
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         19353
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2098
_refine_ls_R_factor_gt           0.1361
_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)+(0.1783P)²+168.5583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3464
_refine_ls_wR_factor_ref         0.3959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11240
_reflns_number_total             19353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04366h3.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709527
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.971
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
Mg1A Mg 1.04602(16) 0.28776(13) 0.62902(15) 0.0167(7) Uani 1 1 d . . . . .
Se1A Se 1.06371(5) 0.15011(4) 0.79136(5) 0.0213(3) Uani 1 1 d . . . . .
O1A O 1.1421(3) 0.3304(3) 0.6978(3) 0.0213(16) Uani 1 1 d . . . . .
N1A N 1.0554(4) 0.2003(3) 0.6104(4) 0.0134(17) Uani 1 1 d . . . . .
N2A N 0.9449(4) 0.2505(3) 0.6253(4) 0.0135(17) Uani 1 1 d . . . . .
N3A N 1.0648(3) 0.2551(3) 0.7200(4) 0.0123(16) Uani 1 1 d . . . . .
N4A N 1.0776(4) 0.3269(3) 0.5523(4) 0.0183(18) Uani 1 1 d . . . . .
N5A N 1.0026(4) 0.3738(3) 0.6377(4) 0.0146(17) Uani 1 1 d . . . . .
C1A C 1.0234(4) 0.1740(4) 0.6535(4) 0.013(2) Uani 1 1 d . . . . .
C2A C 0.9560(4) 0.1959(4) 0.6410(4) 0.013(2) Uani 1 1 d . . . . .
C3A C 0.9161(4) 0.1467(4) 0.6485(4) 0.0128(19) Uani 1 1 d . . . . .
C4A C 0.9534(4) 0.0963(4) 0.6540(4) 0.0117(19) Uani 1 1 d . . . . .
C5A C 1.0148(4) 0.1078(4) 0.6551(4) 0.013(2) Uani 1 1 d . . . . .
C6A C 1.0546(5) 0.0617(4) 0.6584(5) 0.017(2) Uani 1 1 d . . . . .
H6AA H 1.096384 0.068581 0.658362 0.020 Uiso 1 1 calc R U . . .
C7A C 1.0332(5) 0.0036(4) 0.6617(5) 0.018(2) Uani 1 1 d . . . . .
H7AA H 1.061155 -0.028247 0.664792 0.022 Uiso 1 1 calc R U . . .
C8A C 0.9722(5) -0.0077(4) 0.6606(5) 0.019(2) Uani 1 1 d . . . . .
H8AA H 0.958849 -0.047090 0.662347 0.023 Uiso 1 1 calc R U . . .
C9A C 0.9297(5) 0.0389(5) 0.6567(4) 0.020(2) Uani 1 1 d . . . . .
C10A C 0.8678(5) 0.0354(5) 0.6577(5) 0.025(2) Uani 1 1 d . . . . .
H10A H 0.850505 -0.002084 0.661483 0.030 Uiso 1 1 calc R U . . .
C11A C 0.8305(5) 0.0852(5) 0.6531(5) 0.023(2) Uani 1 1 d . . . . .
H11A H 0.788440 0.080939 0.653256 0.028 Uiso 1 1 calc R U . . .
C12A C 0.8546(5) 0.1415(4) 0.6484(5) 0.018(2) Uani 1 1 d . . . . .
H12A H 0.829129 0.175299 0.645145 0.022 Uiso 1 1 calc R U . . .
C13A C 1.0858(4) 0.1623(4) 0.5785(5) 0.015(2) Uani 1 1 d . U . . .
C14A C 1.0530(5) 0.1246(4) 0.5301(4) 0.017(2) Uani 1 1 d . . . . .
C15A C 1.0855(5) 0.0846(4) 0.5020(5) 0.018(2) Uani 1 1 d . . . . .
H15A H 1.063260 0.058620 0.470807 0.021 Uiso 1 1 calc R U . . .
C16A C 1.1485(5) 0.0822(4) 0.5187(5) 0.022(2) Uani 1 1 d . . . . .
H16A H 1.169493 0.054315 0.499706 0.027 Uiso 1 1 calc R U . . .
C17A C 1.1818(5) 0.1207(5) 0.5634(5) 0.024(2) Uani 1 1 d . . . . .
H17A H 1.225557 0.119895 0.574334 0.029 Uiso 1 1 calc R U . . .
C18A C 1.1506(5) 0.1606(4) 0.5920(5) 0.020(2) Uani 1 1 d . . . . .
C19A C 0.9836(4) 0.1293(4) 0.5043(4) 0.015(2) Uani 1 1 d . . . . .
H19A H 0.967104 0.153767 0.533868 0.019 Uiso 1 1 calc R U . . .
C20A C 0.9702(5) 0.1623(4) 0.4407(5) 0.022(2) Uani 1 1 d . . . . .
H20A H 0.983614 0.203222 0.447747 0.033 Uiso 1 1 calc R U . . .
H20B H 0.925875 0.161108 0.420857 0.033 Uiso 1 1 calc R U . . .
H20C H 0.992664 0.143270 0.413513 0.033 Uiso 1 1 calc R U . . .
C21A C 0.9504(5) 0.0709(4) 0.4971(5) 0.020(2) Uani 1 1 d . . . . .
H21A H 0.962062 0.049296 0.536579 0.030 Uiso 1 1 calc R U . . .
H21B H 0.961834 0.047899 0.464410 0.030 Uiso 1 1 calc R U . . .
H21C H 0.905774 0.077557 0.485633 0.030 Uiso 1 1 calc R U . . .
C22A C 1.1898(5) 0.2022(5) 0.6431(5) 0.027(3) Uani 1 1 d . . . . .
H22A H 1.163436 0.237008 0.646010 0.033 Uiso 1 1 calc R U . . .
C23A C 1.2472(6) 0.2252(7) 0.6273(7) 0.0493(18) Uani 1 1 d . U . . .
H23A H 1.266354 0.255316 0.657575 0.074 Uiso 1 1 calc R U . . .
H23B H 1.236123 0.242366 0.585373 0.074 Uiso 1 1 calc R U . . .
H23C H 1.276274 0.192862 0.628531 0.074 Uiso 1 1 calc R U . . .
C24A C 1.2054(7) 0.1737(7) 0.7050(7) 0.0493(18) Uani 1 1 d . . . . .
H24A H 1.224435 0.202463 0.736903 0.074 Uiso 1 1 calc R U . . .
H24B H 1.234365 0.141409 0.705102 0.074 Uiso 1 1 calc R U . . .
H24C H 1.167827 0.158177 0.713919 0.074 Uiso 1 1 calc R U . . .
C25A C 0.8825(4) 0.2724(4) 0.6175(5) 0.017(2) Uani 1 1 d . . . . .
C26A C 0.8402(5) 0.2706(4) 0.5587(5) 0.021(2) Uani 1 1 d . . . . .
C27A C 0.7809(5) 0.2918(5) 0.5532(5) 0.029(3) Uani 1 1 d . . . . .
H27A H 0.752236 0.292415 0.513429 0.034 Uiso 1 1 calc R U . . .
C28A C 0.7632(5) 0.3117(5) 0.6038(6) 0.031(3) Uani 1 1 d . . . . .
H28A H 0.721594 0.322681 0.599992 0.037 Uiso 1 1 calc R U . . .
C29A C 0.8072(5) 0.3160(5) 0.6627(5) 0.027(3) Uani 1 1 d . . . . .
H29A H 0.795387 0.332349 0.697303 0.032 Uiso 1 1 calc R U . . .
C30A C 0.8673(4) 0.2966(4) 0.6697(5) 0.019(2) Uani 1 1 d . . . . .
C31A C 0.8579(5) 0.2456(5) 0.5023(5) 0.025(2) Uani 1 1 d . . . . .
H31A H 0.903038 0.236617 0.513926 0.030 Uiso 1 1 calc R U . . .
C32A C 0.8443(6) 0.2901(5) 0.4480(6) 0.035(3) Uani 1 1 d . . . . .
H32A H 0.864201 0.327595 0.462507 0.053 Uiso 1 1 calc R U . . .
H32B H 0.799671 0.295903 0.433207 0.053 Uiso 1 1 calc R U . . .
H32C H 0.860343 0.274969 0.413873 0.053 Uiso 1 1 calc R U . . .
C33A C 0.8219(5) 0.1879(5) 0.4824(6) 0.032(3) Uani 1 1 d . . . . .
H33A H 0.834494 0.158657 0.515628 0.048 Uiso 1 1 calc R U . . .
H33B H 0.830632 0.173075 0.444146 0.048 Uiso 1 1 calc R U . . .
H33C H 0.777575 0.195482 0.475016 0.048 Uiso 1 1 calc R U . . .
C34A C 0.9140(5) 0.3002(4) 0.7332(5) 0.021(2) Uani 1 1 d . . . . .
H34A H 0.955780 0.291747 0.727031 0.025 Uiso 1 1 calc R U . . .
C35A C 0.9154(5) 0.3620(5) 0.7613(5) 0.027(2) Uani 1 1 d . . . . .
H35A H 0.949947 0.364836 0.798523 0.040 Uiso 1 1 calc R U . . .
H35B H 0.876672 0.369257 0.772848 0.040 Uiso 1 1 calc R U . . .
H35C H 0.920468 0.391186 0.730618 0.040 Uiso 1 1 calc R U . . .
C36A C 0.9004(6) 0.2546(5) 0.7780(5) 0.029(3) Uani 1 1 d . . . . .
H36A H 0.933152 0.255302 0.816856 0.044 Uiso 1 1 calc R U . . .
H36B H 0.898384 0.215591 0.759089 0.044 Uiso 1 1 calc R U . . .
H36C H 0.860822 0.263671 0.787076 0.044 Uiso 1 1 calc R U . . .
C37A C 1.0521(4) 0.1976(4) 0.7225(4) 0.014(2) Uani 1 1 d . . . . .
C38A C 1.0945(4) 0.2898(4) 0.7713(4) 0.0124(19) Uani 1 1 d . U . . .
C39A C 1.0824(4) 0.2902(4) 0.8287(5) 0.017(2) Uani 1 1 d . U . . .
H39A H 1.053536 0.263154 0.837671 0.021 Uiso 1 1 calc R U . . .
C40A C 1.1127(5) 0.3306(4) 0.8746(5) 0.020(2) Uani 1 1 d . . . . .
H40A H 1.103343 0.331664 0.914027 0.024 Uiso 1 1 calc R U . . .
C41A C 1.1562(5) 0.3689(4) 0.8619(5) 0.021(2) Uani 1 1 d . . . . .
H41A H 1.177838 0.394852 0.893441 0.026 Uiso 1 1 calc R U . . .
C42A C 1.1684(5) 0.3695(4) 0.8039(5) 0.020(2) Uani 1 1 d . . . . .
H42A H 1.198067 0.395892 0.795422 0.024 Uiso 1 1 calc R U . . .
C43A C 1.1365(4) 0.3306(4) 0.7576(5) 0.017(2) Uani 1 1 d . . . . .
C44A C 1.1919(4) 0.3640(4) 0.6856(4) 0.0095(15) Uani 1 1 d . U . . .
H44A H 1.230216 0.354272 0.716594 0.014 Uiso 1 1 calc R U . . .
H44B H 1.183140 0.405965 0.688149 0.014 Uiso 1 1 calc R U . . .
H44C H 1.196272 0.354755 0.643838 0.014 Uiso 1 1 calc R U . . .
C45A C 1.0892(4) 0.3845(4) 0.5477(5) 0.018(2) Uani 1 1 d . . . . .
H45A H 1.079687 0.410585 0.577362 0.022 Uiso 1 1 calc R U . . .
C46A C 1.1142(5) 0.4075(6) 0.5025(6) 0.0333(19) Uani 1 1 d . . . . .
H46A H 1.121261 0.448592 0.501205 0.040 Uiso 1 1 calc R U . . .
C47A C 1.1291(6) 0.3708(6) 0.4587(6) 0.036(2) Uani 1 1 d . . . . .
H47A H 1.146620 0.385777 0.427170 0.043 Uiso 1 1 calc R U . . .
C48A C 1.1173(5) 0.3115(5) 0.4628(5) 0.027(2) Uani 1 1 d . . . . .
H48A H 1.126603 0.284990 0.433444 0.032 Uiso 1 1 calc R U . . .
C49A C 1.0924(5) 0.2909(4) 0.5090(5) 0.026(3) Uani 1 1 d . . . . .
H49A H 1.085173 0.249953 0.511077 0.032 Uiso 1 1 calc R U . . .
C50A C 1.0215(5) 0.4168(4) 0.6810(5) 0.020(2) Uani 1 1 d . . . . .
H50A H 1.055640 0.409092 0.715393 0.025 Uiso 1 1 calc R U . . .
C51A C 0.9938(5) 0.4706(4) 0.6773(5) 0.023(2) Uani 1 1 d . . . . .
H51A H 1.009166 0.499460 0.708279 0.027 Uiso 1 1 calc R U . . .
C52A C 0.9436(6) 0.4831(6) 0.6286(6) 0.035(2) Uani 1 1 d . . . . .
H52A H 0.923798 0.520218 0.625545 0.042 Uiso 1 1 calc R U . . .
C53A C 0.9228(5) 0.4398(5) 0.5842(5) 0.026(2) Uani 1 1 d . . . . .
H53A H 0.888234 0.446718 0.549943 0.031 Uiso 1 1 calc R U . . .
C54A C 0.9531(5) 0.3869(4) 0.5906(5) 0.020(2) Uani 1 1 d . . . . .
H54A H 0.938274 0.357652 0.559970 0.024 Uiso 1 1 calc R U . . .
Mg1B Mg 0.51987(17) 0.08034(17) 0.70723(18) 0.0290(9) Uani 1 1 d . . . . .
Se1B Se 0.71146(6) -0.01374(6) 0.72237(7) 0.0397(4) Uani 1 1 d . . . . .
O1B O 0.5382(3) 0.1509(4) 0.6419(4) 0.036(2) Uani 1 1 d D . . . .
N1B N 0.5373(4) 0.0036(4) 0.7552(5) 0.030(2) Uani 1 1 d . . . . .
N2B N 0.5953(4) 0.1115(4) 0.7963(4) 0.027(2) Uani 1 1 d . . . . .
N3B N 0.6009(4) 0.0551(4) 0.6799(5) 0.031(2) Uani 1 1 d . . . . .
N4B N 0.4568(5) 0.1384(4) 0.7415(5) 0.036(2) Uani 1 1 d . . . . .
N5B N 0.4431(5) 0.0567(4) 0.6207(5) 0.034(2) Uani 1 1 d . . . . .
C1B C 0.6056(5) 0.0066(5) 0.7756(5) 0.029(3) Uani 1 1 d . . . . .
C2B C 0.6254(5) 0.0647(5) 0.8159(6) 0.027(3) Uani 1 1 d . . . . .
C3B C 0.6745(5) 0.0505(5) 0.8708(6) 0.028(3) Uani 1 1 d . . . . .
C4B C 0.6780(5) -0.0113(5) 0.8747(6) 0.033(3) Uani 1 1 d . . . . .
C5B C 0.6390(5) -0.0393(5) 0.8215(5) 0.026(2) Uani 1 1 d . . . . .
C6B C 0.6376(5) -0.1007(6) 0.8214(6) 0.037(3) Uani 1 1 d . . . . .
H6BA H 0.612604 -0.121311 0.786982 0.044 Uiso 1 1 calc R U . . .
C7B C 0.6733(6) -0.1313(5) 0.8725(6) 0.035(3) Uani 1 1 d . . . . .
H7BA H 0.671317 -0.173001 0.872410 0.043 Uiso 1 1 calc R U . . .
C8B C 0.7120(5) -0.1031(6) 0.9238(6) 0.038(3) Uani 1 1 d . . . . .
H8BA H 0.735991 -0.125584 0.957370 0.046 Uiso 1 1 calc R U . . .
C9B C 0.7155(5) -0.0418(5) 0.9258(6) 0.030(3) Uani 1 1 d . . . . .
C10B C 0.7505(5) -0.0060(5) 0.9740(6) 0.033(3) Uani 1 1 d . . . . .
H10B H 0.775939 -0.023941 1.010163 0.039 Uiso 1 1 calc R U . . .
C11B C 0.7483(5) 0.0537(5) 0.9697(5) 0.030(3) Uani 1 1 d . . . . .
H11B H 0.772582 0.076386 1.002976 0.036 Uiso 1 1 calc R U . . .
C12B C 0.7111(5) 0.0831(5) 0.9173(5) 0.029(3) Uani 1 1 d . . . . .
H12B H 0.711677 0.124695 0.914634 0.035 Uiso 1 1 calc R U . . .
C13B C 0.5099(5) -0.0514(5) 0.7616(6) 0.027(3) Uani 1 1 d . . . . .
C14B C 0.4958(6) -0.0671(5) 0.8178(6) 0.037(3) Uani 1 1 d . . . . .
C15B C 0.4677(5) -0.1205(5) 0.8227(6) 0.037(3) Uani 1 1 d . . . . .
H15B H 0.456992 -0.129448 0.860423 0.044 Uiso 1 1 calc R U . . .
C16B C 0.4549(6) -0.1605(6) 0.7757(8) 0.047(4) Uani 1 1 d . . . . .
H16B H 0.437633 -0.197646 0.781027 0.057 Uiso 1 1 calc R U . . .
C17B C 0.4681(5) -0.1450(5) 0.7186(6) 0.036(3) Uani 1 1 d . . . . .
H17B H 0.458002 -0.172016 0.684880 0.043 Uiso 1 1 calc R U . . .
C18B C 0.4952(6) -0.0919(5) 0.7102(6) 0.035(3) Uani 1 1 d . . . . .
C19B C 0.5112(5) -0.0267(6) 0.8753(5) 0.033(3) Uani 1 1 d . . . . .
H19B H 0.534499 0.007650 0.864899 0.039 Uiso 1 1 calc R U . . .
C20B C 0.4509(6) -0.0029(6) 0.8877(7) 0.045(3) Uani 1 1 d . . . . .
H20D H 0.460842 0.023083 0.924087 0.067 Uiso 1 1 calc R U . . .
H20E H 0.425817 -0.035792 0.895677 0.067 Uiso 1 1 calc R U . . .
H20F H 0.427913 0.019083 0.851216 0.067 Uiso 1 1 calc R U . . .
C21B C 0.5512(6) -0.0549(7) 0.9339(6) 0.047(3) Uani 1 1 d . . . . .
H21D H 0.589177 -0.069913 0.925322 0.070 Uiso 1 1 calc R U . . .
H21E H 0.528675 -0.087377 0.946919 0.070 Uiso 1 1 calc R U . . .
H21F H 0.561608 -0.025581 0.967270 0.070 Uiso 1 1 calc R U . . .
C22B C 0.5114(5) -0.0820(5) 0.6497(6) 0.036(3) Uani 1 1 d . . . . .
H22B H 0.522876 -0.039799 0.647623 0.043 Uiso 1 1 calc R U . . .
C23B C 0.4580(6) -0.0952(7) 0.5942(7) 0.0493(18) Uani 1 1 d . U . . .
H23D H 0.422643 -0.070757 0.596245 0.074 Uiso 1 1 calc R U . . .
H23E H 0.446792 -0.136729 0.594804 0.074 Uiso 1 1 calc R U . . .
H23F H 0.470105 -0.086602 0.555689 0.074 Uiso 1 1 calc R U . . .
C24B C 0.5674(6) -0.1200(6) 0.6450(7) 0.0493(18) Uani 1 1 d . . . . .
H24D H 0.582806 -0.106370 0.609908 0.074 Uiso 1 1 calc R U . . .
H24E H 0.554695 -0.161139 0.638539 0.074 Uiso 1 1 calc R U . . .
H24F H 0.600066 -0.116381 0.683709 0.074 Uiso 1 1 calc R U . . .
C25B C 0.6143(5) 0.1651(5) 0.8312(6) 0.028(3) Uani 1 1 d . . . . .
C26B C 0.5899(5) 0.1809(5) 0.8806(6) 0.031(3) Uani 1 1 d . . . . .
C27B C 0.6093(6) 0.2335(6) 0.9109(6) 0.037(3) Uani 1 1 d . . . . .
H27B H 0.592795 0.245385 0.944450 0.044 Uiso 1 1 calc R U . . .
C28B C 0.6516(5) 0.2688(5) 0.8936(6) 0.037(3) Uani 1 1 d . . . . .
H28B H 0.665321 0.303840 0.916062 0.044 Uiso 1 1 calc R U . . .
C29B C 0.6747(6) 0.2530(5) 0.8429(6) 0.036(3) Uani 1 1 d . . . . .
H29B H 0.703515 0.277631 0.830316 0.043 Uiso 1 1 calc R U . . .
C30B C 0.6552(5) 0.2012(5) 0.8111(5) 0.030(3) Uani 1 1 d . . . . .
C31B C 0.5446(6) 0.1420(6) 0.9049(6) 0.038(3) Uani 1 1 d . . . . .
H31B H 0.526813 0.111899 0.872548 0.046 Uiso 1 1 calc R U . . .
C32B C 0.4924(7) 0.1781(7) 0.9179(7) 0.052(4) Uani 1 1 d . U . . .
H32D H 0.478192 0.206780 0.884380 0.078 Uiso 1 1 calc R U . . .
H32E H 0.506957 0.198787 0.957679 0.078 Uiso 1 1 calc R U . . .
H32F H 0.458172 0.152091 0.920067 0.078 Uiso 1 1 calc R U . . .
C33B C 0.5790(7) 0.1101(7) 0.9653(7) 0.051(4) Uani 1 1 d . U . . .
H33D H 0.600693 0.075863 0.954657 0.077 Uiso 1 1 calc R U . . .
H33E H 0.549200 0.097272 0.988148 0.077 Uiso 1 1 calc R U . . .
H33F H 0.608783 0.136988 0.991417 0.077 Uiso 1 1 calc R U . . .
C34B C 0.6824(5) 0.1830(5) 0.7560(6) 0.031(3) Uani 1 1 d . . . . .
H34B H 0.655649 0.151716 0.731289 0.038 Uiso 1 1 calc R U . . .
C35B C 0.6854(7) 0.2350(6) 0.7124(7) 0.046(4) Uani 1 1 d . . . . .
H35D H 0.702813 0.221639 0.678512 0.070 Uiso 1 1 calc R U . . .
H35E H 0.711484 0.265956 0.736066 0.070 Uiso 1 1 calc R U . . .
H35F H 0.643775 0.250328 0.694986 0.070 Uiso 1 1 calc R U . . .
C36B C 0.7462(6) 0.1586(6) 0.7806(7) 0.044(3) Uani 1 1 d . . . . .
H36D H 0.744671 0.124819 0.807557 0.066 Uiso 1 1 calc R U . . .
H36E H 0.773053 0.188902 0.804616 0.066 Uiso 1 1 calc R U . . .
H36F H 0.762578 0.146063 0.745679 0.066 Uiso 1 1 calc R U . . .
C37B C 0.6344(5) 0.0184(5) 0.7198(6) 0.033(3) Uani 1 1 d . . . . .
C38B C 0.6178(5) 0.0872(5) 0.6327(6) 0.033(3) Uani 1 1 d . . . . .
C39B C 0.6655(6) 0.0733(6) 0.6039(6) 0.038(3) Uani 1 1 d . . . . .
H39B H 0.688061 0.037876 0.614495 0.046 Uiso 1 1 calc R U . . .
C40B C 0.6796(6) 0.1106(7) 0.5607(6) 0.047(4) Uani 1 1 d . . . . .
H40B H 0.711255 0.100265 0.541294 0.057 Uiso 1 1 calc R U . . .
C41B C 0.6483(6) 0.1626(6) 0.5453(7) 0.044(3) Uani 1 1 d . . . . .
H41B H 0.659999 0.189136 0.517296 0.053 Uiso 1 1 calc R U . . .
C42B C 0.6005(6) 0.1761(6) 0.5705(6) 0.039(3) Uani 1 1 d . . . . .
H42B H 0.577676 0.211043 0.558099 0.047 Uiso 1 1 calc R U . . .
C43B C 0.5846(6) 0.1393(6) 0.6143(6) 0.036(3) Uani 1 1 d . . . . .
C44B C 0.4875(5) 0.1506(7) 0.5885(5) 0.0095(15) Uani 0.549(16) 1 d D U P A 1
H44D H 0.470122 0.190197 0.581293 0.014 Uiso 0.549(16) 1 calc R U P A 1
H44E H 0.455909 0.123413 0.595234 0.014 Uiso 0.549(16) 1 calc R U P A 1
H44F H 0.501434 0.137890 0.552172 0.014 Uiso 0.549(16) 1 calc R U P A 1
C44' C 0.4913(7) 0.1897(7) 0.6078(8) 0.0095(15) Uani 0.451(16) 1 d D U P A 2
H44G H 0.504778 0.230431 0.616295 0.014 Uiso 0.451(16) 1 calc R U P A 2
H44H H 0.453134 0.183326 0.620726 0.014 Uiso 0.451(16) 1 calc R U P A 2
H44I H 0.483919 0.181724 0.563119 0.014 Uiso 0.451(16) 1 calc R U P A 2
C45B C 0.4115(6) 0.1149(6) 0.7642(6) 0.040(3) Uani 1 1 d . . . . .
H45B H 0.409886 0.073390 0.767330 0.048 Uiso 1 1 calc R U . . .
C46B C 0.3678(5) 0.1469(5) 0.7831(6) 0.0333(19) Uani 1 1 d . U . . .
H46B H 0.336161 0.128281 0.797440 0.040 Uiso 1 1 calc R U . . .
C47B C 0.3716(6) 0.2078(6) 0.7804(6) 0.036(2) Uani 1 1 d . U . . .
H47B H 0.341503 0.231608 0.791813 0.043 Uiso 1 1 calc R U . . .
C48B C 0.4202(7) 0.2337(7) 0.7607(7) 0.053(4) Uani 1 1 d . U . . .
H48B H 0.424851 0.275169 0.760613 0.064 Uiso 1 1 calc R U . . .
C49B C 0.4605(6) 0.1978(6) 0.7416(6) 0.040(3) Uani 1 1 d . . . . .
H49B H 0.492996 0.215352 0.727535 0.048 Uiso 1 1 calc R U . . .
C50B C 0.3834(6) 0.0495(6) 0.6216(7) 0.043(3) Uani 1 1 d . . . . .
H50B H 0.372376 0.054030 0.659944 0.052 Uiso 1 1 calc R U . . .
C51B C 0.3380(7) 0.0357(7) 0.5686(7) 0.051(4) Uani 1 1 d . U . . .
H51B H 0.296881 0.029407 0.571316 0.061 Uiso 1 1 calc R U . . .
C52B C 0.3520(6) 0.0309(5) 0.5121(6) 0.035(2) Uani 1 1 d . U . . .
H52B H 0.321381 0.022002 0.475032 0.042 Uiso 1 1 calc R U . . .
C53B C 0.4135(6) 0.0398(6) 0.5116(7) 0.047(3) Uani 1 1 d . . . . .
H53B H 0.425488 0.038340 0.473505 0.056 Uiso 1 1 calc R U . . .
C54B C 0.4560(6) 0.0505(5) 0.5660(6) 0.036(3) Uani 1 1 d . . . . .
H54B H 0.497868 0.053877 0.564742 0.043 Uiso 1 1 calc R U . . .
N1S N 0.8958(4) 0.0361(4) 0.9295(4) 0.034(2) Uani 1 1 d D . . . .
C1S C 0.9439(5) 0.0705(5) 0.9302(5) 0.034(3) Uani 1 1 d D . . . .
H1SA H 0.974254 0.075217 0.968487 0.040 Uiso 1 1 calc R U . . .
C2S C 0.9519(5) 0.0995(5) 0.8785(4) 0.031(3) Uani 1 1 d D . . . .
H2SA H 0.985610 0.125583 0.881705 0.038 Uiso 1 1 calc R U . . .
C3S C 0.9101(4) 0.0902(5) 0.8222(5) 0.032(3) Uani 1 1 d D . . . .
H3SA H 0.915702 0.107902 0.785261 0.039 Uiso 1 1 calc R U . . .
C4S C 0.8601(5) 0.0547(4) 0.8204(5) 0.031(3) Uani 1 1 d D . . . .
H4SA H 0.829800 0.048194 0.782437 0.037 Uiso 1 1 calc R U . . .
C5S C 0.8551(5) 0.0287(5) 0.8749(4) 0.029(3) Uani 1 1 d D . . . .
H5SA H 0.820570 0.004159 0.873402 0.035 Uiso 1 1 calc R U . . .
N2S N 0.7259(5) -0.0762(5) 0.1273(7) 0.068(4) Uani 1 1 d D . . . .
C6S C 0.7828(6) -0.0764(6) 0.1638(7) 0.058(4) Uani 1 1 d D . . . .
H6SA H 0.801704 -0.113235 0.176716 0.070 Uiso 1 1 calc R U . . .
C7S C 0.8158(6) -0.0262(5) 0.1840(6) 0.050(4) Uani 1 1 d D . . . .
H7SA H 0.855727 -0.028373 0.211684 0.060 Uiso 1 1 calc R U . . .
C8S C 0.7901(6) 0.0272(6) 0.1636(7) 0.057(4) Uani 1 1 d D . . . .
H8SA H 0.812531 0.062626 0.174357 0.069 Uiso 1 1 calc R U . . .
C9S C 0.7305(6) 0.0274(6) 0.1270(7) 0.057(4) Uani 1 1 d D . . . .
H9SA H 0.710152 0.063686 0.114641 0.069 Uiso 1 1 calc R U . . .
C10S C 0.7004(7) -0.0245(5) 0.1083(7) 0.062(4) Uani 1 1 d D . . . .
H101 H 0.660231 -0.023524 0.080953 0.074 Uiso 1 1 calc R U . . .
N3S N 0.6761(6) 0.0452(4) 0.2690(7) 0.077(4) Uani 1 1 d D . . . .
C11S C 0.7044(5) -0.0057(5) 0.2859(7) 0.046(3) Uani 1 1 d D . . . .
H111 H 0.684729 -0.042294 0.273488 0.055 Uiso 1 1 calc R U . . .
C12S C 0.7637(6) -0.0024(6) 0.3224(7) 0.061(4) Uani 1 1 d D . . . .
H121 H 0.785159 -0.037972 0.335878 0.073 Uiso 1 1 calc R U . . .
C13S C 0.7936(6) 0.0499(5) 0.3402(8) 0.064(5) Uani 1 1 d D . . . .
H131 H 0.834570 0.050582 0.365856 0.077 Uiso 1 1 calc R U . . .
C14S C 0.7626(6) 0.1013(6) 0.3200(7) 0.061(4) Uani 1 1 d D . . . .
H141 H 0.781960 0.138387 0.329873 0.073 Uiso 1 1 calc R U . . .
C15S C 0.7027(6) 0.0970(5) 0.2851(8) 0.063(5) Uani 1 1 d D . . . .
H151 H 0.679739 0.131897 0.272089 0.076 Uiso 1 1 calc R U . . .
N4S N 0.3727(6) 0.2451(6) 0.5229(7) 0.068(5) Uani 0.823(12) 1 d D U P B 1
C16S C 0.3528(5) 0.2906(7) 0.4856(6) 0.048(4) Uani 0.823(12) 1 d D U P B 1
H16C H 0.372319 0.327437 0.496808 0.058 Uiso 0.823(12) 1 calc R U P B 1
C17S C 0.3057(6) 0.2880(7) 0.4321(6) 0.052(4) Uani 0.823(12) 1 d D U P B 1
H17C H 0.293386 0.321931 0.407184 0.063 Uiso 0.823(12) 1 calc R U P B 1
C18S C 0.2771(9) 0.2349(7) 0.4154(10) 0.084(7) Uani 0.823(12) 1 d D U P B 1
H18A H 0.244492 0.231195 0.378770 0.101 Uiso 0.823(12) 1 calc R U P B 1
C19S C 0.2971(9) 0.1874(11) 0.4534(9) 0.121(10) Uani 0.823(12) 1 d D U P B 1
H19C H 0.278312 0.150032 0.443235 0.145 Uiso 0.823(12) 1 calc R U P B 1
C20S C 0.3444(8) 0.1943(8) 0.5060(9) 0.084(7) Uani 0.823(12) 1 d D U P B 1
H20G H 0.357621 0.160961 0.531718 0.100 Uiso 0.823(12) 1 calc R U P B 1
N4Q N 0.2376(16) 0.273(2) 0.3841(16) 0.068(5) Uani 0.177(12) 1 d D U P B 2
C16Q C 0.2667(11) 0.244(2) 0.4357(13) 0.048(4) Uani 0.177(12) 1 d D U P B 2
H16D H 0.251611 0.205627 0.436844 0.058 Uiso 0.177(12) 1 calc R U P B 2
C17Q C 0.3130(14) 0.257(2) 0.4879(17) 0.052(4) Uani 0.177(12) 1 d D U P B 2
H17D H 0.329943 0.232217 0.522364 0.063 Uiso 0.177(12) 1 calc R U P B 2
C18Q C 0.329(3) 0.314(2) 0.479(4) 0.084(7) Uani 0.177(12) 1 d D U P B 2
H18B H 0.361230 0.329794 0.510999 0.101 Uiso 0.177(12) 1 calc R U P B 2
C19Q C 0.306(3) 0.351(4) 0.430(3) 0.121(10) Uani 0.177(12) 1 d D U P B 2
H19D H 0.320552 0.390453 0.427716 0.145 Uiso 0.177(12) 1 calc R U P B 2
C20Q C 0.260(3) 0.327(2) 0.384(4) 0.084(7) Uani 0.177(12) 1 d D U P B 2
H20H H 0.241998 0.350479 0.348887 0.100 Uiso 0.177(12) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
N1A Mg1A N3A 81.0(3) . . ?
N1A Mg1A N4A 99.6(3) . . ?
N3A Mg1A N4A 150.3(3) . . ?
N1A Mg1A N5A 160.5(3) . . ?
N3A Mg1A N5A 102.5(3) . . ?
N4A Mg1A N5A 86.8(3) . . ?
N1A Mg1A N2A 78.2(3) . . ?
N3A Mg1A N2A 82.2(3) . . ?
N4A Mg1A N2A 127.2(3) . . ?
N5A Mg1A N2A 83.3(3) . . ?
N1A Mg1A O1A 112.5(3) . . ?
N3A Mg1A O1A 67.5(3) . . ?
N4A Mg1A O1A 85.3(3) . . ?
N5A Mg1A O1A 86.2(3) . . ?
N2A Mg1A O1A 144.9(3) . . ?
C43A O1A C44A 116.7(7) . . ?
C43A O1A Mg1A 108.5(6) . . ?
C44A O1A Mg1A 133.2(5) . . ?
C13A N1A C1A 117.3(7) . . ?
C13A N1A Mg1A 142.1(6) . . ?
C1A N1A Mg1A 100.0(5) . . ?
C2A N2A C25A 118.2(8) . . ?
C2A N2A Mg1A 102.4(6) . . ?
C25A N2A Mg1A 138.9(6) . . ?
C37A N3A C38A 125.1(8) . . ?
C37A N3A Mg1A 113.2(6) . . ?
C38A N3A Mg1A 121.3(6) . . ?
C45A N4A C49A 116.4(9) . . ?
C45A N4A Mg1A 124.1(7) . . ?
C49A N4A Mg1A 119.1(6) . . ?
C54A N5A C50A 115.7(8) . . ?
C54A N5A Mg1A 114.9(6) . . ?
C50A N5A Mg1A 129.1(7) . . ?
N1A C1A C5A 120.6(8) . . ?
N1A C1A C2A 111.7(7) . . ?
C5A C1A C2A 101.6(7) . . ?
N1A C1A C37A 110.0(7) . . ?
C5A C1A C37A 109.4(7) . . ?
C2A C1A C37A 101.5(7) . . ?
N2A C2A C3A 132.8(9) . . ?
N2A C2A C1A 118.0(8) . . ?
C3A C2A C1A 109.2(7) . . ?
C12A C3A C4A 120.1(9) . . ?
C12A C3A C2A 134.5(9) . . ?
C4A C3A C2A 105.4(8) . . ?
C5A C4A C3A 114.3(8) . . ?
C5A C4A C9A 123.4(9) . . ?
C3A C4A C9A 122.3(9) . . ?
C6A C5A C4A 119.0(8) . . ?
C6A C5A C1A 132.6(9) . . ?
C4A C5A C1A 108.4(8) . . ?
C5A C6A C7A 119.6(9) . . ?
C5A C6A H6AA 120.2 . . ?
C7A C6A H6AA 120.2 . . ?
C8A C7A C6A 121.3(9) . . ?
C8A C7A H7AA 119.4 . . ?
C6A C7A H7AA 119.4 . . ?
C7A C8A C9A 120.6(9) . . ?
C7A C8A H8AA 119.7 . . ?
C9A C8A H8AA 119.7 . . ?
C10A C9A C8A 127.9(10) . . ?
C10A C9A C4A 116.0(9) . . ?
C8A C9A C4A 116.1(9) . . ?
C9A C10A C11A 122.1(9) . . ?
C9A C10A H10A 118.9 . . ?
C11A C10A H10A 118.9 . . ?
C10A C11A C12A 120.8(9) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C3A C12A C11A 118.6(9) . . ?
C3A C12A H12A 120.7 . . ?
C11A C12A H12A 120.7 . . ?
N1A C13A C18A 121.2(9) . . ?
N1A C13A C14A 121.9(9) . . ?
C18A C13A C14A 116.9(9) . . ?
C15A C14A C13A 119.7(9) . . ?
C15A C14A C19A 118.4(9) . . ?
C13A C14A C19A 121.7(8) . . ?
C16A C15A C14A 121.5(10) . . ?
C16A C15A H15A 119.3 . . ?
C14A C15A H15A 119.3 . . ?
C15A C16A C17A 119.9(9) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A C18A 119.7(10) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A C13A 122.1(10) . . ?
C17A C18A C22A 118.0(9) . . ?
C13A C18A C22A 119.8(9) . . ?
C21A C19A C14A 114.1(8) . . ?
C21A C19A C20A 110.6(8) . . ?
C14A C19A C20A 108.5(8) . . ?
C21A C19A H19A 107.8 . . ?
C14A C19A H19A 107.8 . . ?
C20A C19A H19A 107.8 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C24A C22A C23A 110.7(11) . . ?
C24A C22A C18A 111.2(10) . . ?
C23A C22A C18A 113.3(10) . . ?
C24A C22A H22A 107.1 . . ?
C23A C22A H22A 107.1 . . ?
C18A C22A H22A 107.1 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C30A C25A C26A 122.1(9) . . ?
C30A C25A N2A 117.8(9) . . ?
C26A C25A N2A 120.1(9) . . ?
C27A C26A C25A 118.4(10) . . ?
C27A C26A C31A 120.2(10) . . ?
C25A C26A C31A 121.4(9) . . ?
C28A C27A C26A 121.0(11) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C27A C28A C29A 120.1(10) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.4(10) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C29A C30A C25A 117.8(10) . . ?
C29A C30A C34A 120.2(9) . . ?
C25A C30A C34A 121.9(9) . . ?
C26A C31A C32A 110.8(9) . . ?
C26A C31A C33A 109.0(9) . . ?
C32A C31A C33A 110.5(9) . . ?
C26A C31A H31A 108.8 . . ?
C32A C31A H31A 108.8 . . ?
C33A C31A H31A 108.8 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C36A C34A C30A 111.1(9) . . ?
C36A C34A C35A 110.2(9) . . ?
C30A C34A C35A 111.3(9) . . ?
C36A C34A H34A 108.0 . . ?
C30A C34A H34A 108.0 . . ?
C35A C34A H34A 108.0 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
N3A C37A C1A 109.0(7) . . ?
N3A C37A Se1A 128.4(7) . . ?
C1A C37A Se1A 122.5(7) . . ?
C39A C38A N3A 126.2(8) . . ?
C39A C38A C43A 119.9(9) . . ?
N3A C38A C43A 113.6(8) . . ?
C38A C39A C40A 120.1(9) . . ?
C38A C39A H39A 119.9 . . ?
C40A C39A H39A 119.9 . . ?
C41A C40A C39A 119.8(9) . . ?
C41A C40A H40A 120.1 . . ?
C39A C40A H40A 120.1 . . ?
C42A C41A C40A 120.7(9) . . ?
C42A C41A H41A 119.6 . . ?
C40A C41A H41A 119.6 . . ?
C41A C42A C43A 119.2(9) . . ?
C41A C42A H42A 120.4 . . ?
C43A C42A H42A 120.4 . . ?
O1A C43A C42A 123.8(9) . . ?
O1A C43A C38A 116.0(9) . . ?
C42A C43A C38A 120.1(9) . . ?
O1A C44A H44A 109.5 . . ?
O1A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
O1A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N4A C45A C46A 123.4(10) . . ?
N4A C45A H45A 118.3 . . ?
C46A C45A H45A 118.3 . . ?
C45A C46A C47A 119.9(11) . . ?
C45A C46A H46A 120.1 . . ?
C47A C46A H46A 120.1 . . ?
C48A C47A C46A 117.4(12) . . ?
C48A C47A H47A 121.3 . . ?
C46A C47A H47A 121.3 . . ?
C49A C48A C47A 120.3(10) . . ?
C49A C48A H48A 119.9 . . ?
C47A C48A H48A 119.9 . . ?
N4A C49A C48A 122.7(9) . . ?
N4A C49A H49A 118.7 . . ?
C48A C49A H49A 118.7 . . ?
N5A C50A C51A 123.1(10) . . ?
N5A C50A H50A 118.4 . . ?
C51A C50A H50A 118.4 . . ?
C50A C51A C52A 120.0(11) . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A C53A 118.2(11) . . ?
C51A C52A H52A 120.9 . . ?
C53A C52A H52A 120.9 . . ?
C54A C53A C52A 118.7(11) . . ?
C54A C53A H53A 120.7 . . ?
C52A C53A H53A 120.7 . . ?
N5A C54A C53A 124.3(10) . . ?
N5A C54A H54A 117.9 . . ?
C53A C54A H54A 117.9 . . ?
N1B Mg1B N3B 81.5(4) . . ?
N1B Mg1B N4B 112.9(4) . . ?
N3B Mg1B N4B 157.7(4) . . ?
N1B Mg1B O1B 154.3(4) . . ?
N3B Mg1B O1B 72.8(4) . . ?
N4B Mg1B O1B 91.8(4) . . ?
N1B Mg1B N5B 103.9(4) . . ?
N3B Mg1B N5B 102.2(4) . . ?
N4B Mg1B N5B 91.0(4) . . ?
O1B Mg1B N5B 81.4(3) . . ?
N1B Mg1B N2B 79.6(4) . . ?
N3B Mg1B N2B 80.7(4) . . ?
N4B Mg1B N2B 85.3(4) . . ?
O1B Mg1B N2B 96.5(3) . . ?
N5B Mg1B N2B 175.7(4) . . ?
C43B O1B C44B 99.5(10) . . ?
C43B O1B C44' 115.1(11) . . ?
C43B O1B Mg1B 115.7(7) . . ?
C44B O1B Mg1B 107.0(8) . . ?
C44' O1B Mg1B 123.1(9) . . ?
C13B N1B C1B 116.9(9) . . ?
C13B N1B Mg1B 141.3(8) . . ?
C1B N1B Mg1B 99.5(6) . . ?
C2B N2B C25B 117.5(10) . . ?
C2B N2B Mg1B 103.8(8) . . ?
C25B N2B Mg1B 138.7(7) . . ?
C37B N3B C38B 128.1(10) . . ?
C37B N3B Mg1B 111.4(8) . . ?
C38B N3B Mg1B 118.8(8) . . ?
C45B N4B C49B 116.4(11) . . ?
C45B N4B Mg1B 120.0(8) . . ?
C49B N4B Mg1B 123.6(9) . . ?
C54B N5B C50B 116.6(11) . . ?
C54B N5B Mg1B 120.0(8) . . ?
C50B N5B Mg1B 123.5(9) . . ?
N1B C1B C5B 117.8(9) . . ?
N1B C1B C37B 111.7(10) . . ?
C5B C1B C37B 114.8(9) . . ?
N1B C1B C2B 109.2(8) . . ?
C5B C1B C2B 100.2(9) . . ?
C37B C1B C2B 101.0(9) . . ?
N2B C2B C3B 133.9(11) . . ?
N2B C2B C1B 116.9(10) . . ?
C3B C2B C1B 109.1(9) . . ?
C12B C3B C4B 118.9(11) . . ?
C12B C3B C2B 134.0(11) . . ?
C4B C3B C2B 106.9(10) . . ?
C3B C4B C9B 123.5(11) . . ?
C3B C4B C5B 112.6(11) . . ?
C9B C4B C5B 123.9(11) . . ?
C6B C5B C4B 117.2(11) . . ?
C6B C5B C1B 132.9(11) . . ?
C4B C5B C1B 109.8(10) . . ?
C5B C6B C7B 119.4(12) . . ?
C5B C6B H6BA 120.3 . . ?
C7B C6B H6BA 120.3 . . ?
C6B C7B C8B 122.6(12) . . ?
C6B C7B H7BA 118.7 . . ?
C8B C7B H7BA 118.7 . . ?
C9B C8B C7B 120.2(12) . . ?
C9B C8B H8BA 119.9 . . ?
C7B C8B H8BA 119.9 . . ?
C8B C9B C4B 116.7(12) . . ?
C8B C9B C10B 128.0(11) . . ?
C4B C9B C10B 115.3(11) . . ?
C11B C10B C9B 121.3(11) . . ?
C11B C10B H10B 119.4 . . ?
C9B C10B H10B 119.4 . . ?
C10B C11B C12B 122.1(12) . . ?
C10B C11B H11B 118.9 . . ?
C12B C11B H11B 118.9 . . ?
C3B C12B C11B 118.8(11) . . ?
C3B C12B H12B 120.6 . . ?
C11B C12B H12B 120.6 . . ?
C14B C13B N1B 120.8(11) . . ?
C14B C13B C18B 118.8(10) . . ?
N1B C13B C18B 120.4(10) . . ?
C15B C14B C13B 120.0(12) . . ?
C15B C14B C19B 118.1(11) . . ?
C13B C14B C19B 121.9(11) . . ?
C16B C15B C14B 122.7(13) . . ?
C16B C15B H15B 118.7 . . ?
C14B C15B H15B 118.7 . . ?
C15B C16B C17B 117.9(12) . . ?
C15B C16B H16B 121.1 . . ?
C17B C16B H16B 121.1 . . ?
C18B C17B C16B 122.4(12) . . ?
C18B C17B H17B 118.8 . . ?
C16B C17B H17B 118.8 . . ?
C17B C18B C13B 118.2(11) . . ?
C17B C18B C22B 117.9(11) . . ?
C13B C18B C22B 123.8(10) . . ?
C21B C19B C14B 114.6(11) . . ?
C21B C19B C20B 110.4(10) . . ?
C14B C19B C20B 109.6(10) . . ?
C21B C19B H19B 107.3 . . ?
C14B C19B H19B 107.3 . . ?
C20B C19B H19B 107.3 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18B C22B C23B 112.2(11) . . ?
C18B C22B C24B 111.3(11) . . ?
C23B C22B C24B 108.8(11) . . ?
C18B C22B H22B 108.1 . . ?
C23B C22B H22B 108.1 . . ?
C24B C22B H22B 108.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C30B C25B C26B 121.7(11) . . ?
C30B C25B N2B 117.0(10) . . ?
C26B C25B N2B 121.2(10) . . ?
C27B C26B C25B 117.9(11) . . ?
C27B C26B C31B 118.5(11) . . ?
C25B C26B C31B 123.6(10) . . ?
C28B C27B C26B 121.5(11) . . ?
C28B C27B H27B 119.2 . . ?
C26B C27B H27B 119.2 . . ?
C27B C28B C29B 119.9(11) . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 119.6(11) . . ?
C30B C29B H29B 120.2 . . ?
C28B C29B H29B 120.2 . . ?
C29B C30B C25B 119.3(11) . . ?
C29B C30B C34B 119.4(11) . . ?
C25B C30B C34B 121.2(10) . . ?
C32B C31B C26B 111.4(11) . . ?
C32B C31B C33B 109.2(11) . . ?
C26B C31B C33B 110.2(10) . . ?
C32B C31B H31B 108.7 . . ?
C26B C31B H31B 108.7 . . ?
C33B C31B H31B 108.7 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C36B C34B C35B 108.8(10) . . ?
C36B C34B C30B 109.9(10) . . ?
C35B C34B C30B 112.1(10) . . ?
C36B C34B H34B 108.6 . . ?
C35B C34B H34B 108.6 . . ?
C30B C34B H34B 108.6 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N3B C37B C1B 111.3(9) . . ?
N3B C37B Se1B 130.0(9) . . ?
C1B C37B Se1B 118.4(8) . . ?
C43B C38B N3B 115.6(10) . . ?
C43B C38B C39B 117.5(12) . . ?
N3B C38B C39B 126.8(12) . . ?
C40B C39B C38B 120.7(13) . . ?
C40B C39B H39B 119.6 . . ?
C38B C39B H39B 119.6 . . ?
C41B C40B C39B 120.8(13) . . ?
C41B C40B H40B 119.6 . . ?
C39B C40B H40B 119.6 . . ?
C42B C41B C40B 119.7(13) . . ?
C42B C41B H41B 120.2 . . ?
C40B C41B H41B 120.2 . . ?
C41B C42B C43B 121.2(13) . . ?
C41B C42B H42B 119.4 . . ?
C43B C42B H42B 119.4 . . ?
O1B C43B C42B 123.8(12) . . ?
O1B C43B C38B 116.2(11) . . ?
C42B C43B C38B 120.0(12) . . ?
O1B C44B H44D 109.5 . . ?
O1B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
O1B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
O1B C44' H44G 109.5 . . ?
O1B C44' H44H 109.5 . . ?
H44G C44' H44H 109.5 . . ?
O1B C44' H44I 109.5 . . ?
H44G C44' H44I 109.5 . . ?
H44H C44' H44I 109.5 . . ?
N4B C45B C46B 124.6(12) . . ?
N4B C45B H45B 117.7 . . ?
C46B C45B H45B 117.7 . . ?
C45B C46B C47B 117.5(12) . . ?
C45B C46B H46B 121.3 . . ?
C47B C46B H46B 121.3 . . ?
C46B C47B C48B 119.6(12) . . ?
C46B C47B H47B 120.2 . . ?
C48B C47B H47B 120.2 . . ?
C49B C48B C47B 118.2(14) . . ?
C49B C48B H48B 120.9 . . ?
C47B C48B H48B 120.9 . . ?
N4B C49B C48B 123.6(13) . . ?
N4B C49B H49B 118.2 . . ?
C48B C49B H49B 118.2 . . ?
N5B C50B C51B 122.2(13) . . ?
N5B C50B H50B 118.9 . . ?
C51B C50B H50B 118.9 . . ?
C52B C51B C50B 120.3(14) . . ?
C52B C51B H51B 119.9 . . ?
C50B C51B H51B 119.9 . . ?
C51B C52B C53B 116.9(13) . . ?
C51B C52B H52B 121.6 . . ?
C53B C52B H52B 121.6 . . ?
C54B C53B C52B 119.4(14) . . ?
C54B C53B H53B 120.3 . . ?
C52B C53B H53B 120.3 . . ?
N5B C54B C53B 124.5(13) . . ?
N5B C54B H54B 117.7 . . ?
C53B C54B H54B 117.7 . . ?
C1S N1S C5S 116.9(9) . . ?
N1S C1S C2S 123.4(10) . . ?
N1S C1S H1SA 118.3 . . ?
C2S C1S H1SA 118.3 . . ?
C3S C2S C1S 118.7(10) . . ?
C3S C2S H2SA 120.6 . . ?
C1S C2S H2SA 120.6 . . ?
C2S C3S C4S 118.7(9) . . ?
C2S C3S H3SA 120.7 . . ?
C4S C3S H3SA 120.7 . . ?
C3S C4S C5S 118.4(10) . . ?
C3S C4S H4SA 120.8 . . ?
C5S C4S H4SA 120.8 . . ?
N1S C5S C4S 123.8(10) . . ?
N1S C5S H5SA 118.1 . . ?
C4S C5S H5SA 118.1 . . ?
C6S N2S C10S 117.9(14) . . ?
N2S C6S C7S 123.4(13) . . ?
N2S C6S H6SA 118.3 . . ?
C7S C6S H6SA 118.3 . . ?
C8S C7S C6S 118.9(13) . . ?
C8S C7S H7SA 120.6 . . ?
C6S C7S H7SA 120.6 . . ?
C7S C8S C9S 117.6(13) . . ?
C7S C8S H8SA 121.2 . . ?
C9S C8S H8SA 121.2 . . ?
C10S C9S C8S 120.3(14) . . ?
C10S C9S H9SA 119.9 . . ?
C8S C9S H9SA 119.9 . . ?
N2S C10S C9S 121.8(14) . . ?
N2S C10S H101 119.1 . . ?
C9S C10S H101 119.1 . . ?
C15S N3S C11S 123.4(13) . . ?
N3S C11S C12S 116.1(12) . . ?
N3S C11S H111 121.9 . . ?
C12S C11S H111 121.9 . . ?
C11S C12S C13S 123.1(13) . . ?
C11S C12S H121 118.5 . . ?
C13S C12S H121 118.5 . . ?
C12S C13S C14S 118.3(13) . . ?
C12S C13S H131 120.9 . . ?
C14S C13S H131 120.9 . . ?
C15S C14S C13S 117.7(13) . . ?
C15S C14S H141 121.1 . . ?
C13S C14S H141 121.1 . . ?
N3S C15S C14S 121.4(13) . . ?
N3S C15S H151 119.3 . . ?
C14S C15S H151 119.3 . . ?
C20S N4S C16S 116.3(17) . . ?
N4S C16S C17S 124.5(15) . . ?
N4S C16S H16C 117.8 . . ?
C17S C16S H16C 117.8 . . ?
C18S C17S C16S 118.3(17) . . ?
C18S C17S H17C 120.9 . . ?
C16S C17S H17C 120.9 . . ?
C17S C18S C19S 118(2) . . ?
C17S C18S H18A 120.9 . . ?
C19S C18S H18A 120.9 . . ?
C20S C19S C18S 119(2) . . ?
C20S C19S H19C 120.3 . . ?
C18S C19S H19C 120.3 . . ?
N4S C20S C19S 123(2) . . ?
N4S C20S H20G 118.3 . . ?
C19S C20S H20G 118.3 . . ?
C16Q N4Q C20Q 110(5) . . ?
N4Q C16Q C17Q 137(5) . . ?
N4Q C16Q H16D 111.7 . . ?
C17Q C16Q H16D 111.7 . . ?
C16Q C17Q C18Q 104(5) . . ?
C16Q C17Q H17D 128.0 . . ?
C18Q C17Q H17D 128.0 . . ?
C19Q C18Q C17Q 130(8) . . ?
C19Q C18Q H18B 115.0 . . ?
C17Q C18Q H18B 115.0 . . ?
C18Q C19Q C20Q 113(9) . . ?
C18Q C19Q H19D 123.6 . . ?
C20Q C19Q H19D 123.6 . . ?
N4Q C20Q C19Q 126(8) . . ?
N4Q C20Q H20H 116.8 . . ?
C19Q C20Q H20H 116.8 . . ?
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
Mg1A N1A 2.055(8) . ?
Mg1A N3A 2.091(8) . ?
Mg1A N4A 2.192(9) . ?
Mg1A N5A 2.219(8) . ?
Mg1A N2A 2.403(8) . ?
Mg1A O1A 2.499(8) . ?
Se1A C37A 1.835(9) . ?
O1A C43A 1.365(12) . ?
O1A C44A 1.435(11) . ?
N1A C13A 1.400(12) . ?
N1A C1A 1.463(12) . ?
N2A C2A 1.297(12) . ?
N2A C25A 1.456(13) . ?
N3A C37A 1.345(12) . ?
N3A C38A 1.408(12) . ?
N4A C45A 1.348(12) . ?
N4A C49A 1.365(13) . ?
N5A C54A 1.350(13) . ?
N5A C50A 1.363(13) . ?
C1A C5A 1.520(12) . ?
C1A C2A 1.548(13) . ?
C1A C37A 1.597(13) . ?
C2A C3A 1.470(12) . ?
C3A C12A 1.385(13) . ?
C3A C4A 1.407(13) . ?
C4A C5A 1.395(13) . ?
C4A C9A 1.420(13) . ?
C5A C6A 1.370(14) . ?
C6A C7A 1.415(13) . ?
C6A H6AA 0.9500 . ?
C7A C8A 1.386(14) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.414(14) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.396(15) . ?
C10A C11A 1.399(15) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.405(14) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.408(14) . ?
C13A C14A 1.425(14) . ?
C14A C15A 1.410(13) . ?
C14A C19A 1.519(14) . ?
C15A C16A 1.367(15) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.391(16) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.395(14) . ?
C17A H17A 0.9500 . ?
C18A C22A 1.566(15) . ?
C19A C21A 1.513(13) . ?
C19A C20A 1.560(13) . ?
C19A H19A 1.0000 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C24A 1.478(18) . ?
C22A C23A 1.512(17) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C30A 1.400(14) . ?
C25A C26A 1.406(15) . ?
C26A C27A 1.393(15) . ?
C26A C31A 1.517(15) . ?
C27A C28A 1.360(16) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.426(16) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.389(14) . ?
C29A H29A 0.9500 . ?
C30A C34A 1.531(15) . ?
C31A C32A 1.543(15) . ?
C31A C33A 1.546(16) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C36A 1.521(14) . ?
C34A C35A 1.536(14) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C38A C39A 1.368(14) . ?
C38A C43A 1.410(13) . ?
C39A C40A 1.413(14) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.390(15) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.382(15) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.407(14) . ?
C42A H42A 0.9500 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.371(16) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.385(17) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.383(17) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.369(15) . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A C51A 1.367(14) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.377(16) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.388(16) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.373(15) . ?
C53A H53A 0.9500 . ?
C54A H54A 0.9500 . ?
Mg1B N1B 2.033(10) . ?
Mg1B N3B 2.135(10) . ?
Mg1B N4B 2.207(11) . ?
Mg1B O1B 2.270(9) . ?
Mg1B N5B 2.293(11) . ?
Mg1B N2B 2.361(10) . ?
Se1B C37B 1.864(11) . ?
O1B C43B 1.363(15) . ?
O1B C44B 1.418(5) . ?
O1B C44' 1.433(5) . ?
N1B C13B 1.418(14) . ?
N1B C1B 1.485(15) . ?
N2B C2B 1.277(14) . ?
N2B C25B 1.450(15) . ?
N3B C37B 1.307(15) . ?
N3B C38B 1.406(15) . ?
N4B C45B 1.354(16) . ?
N4B C49B 1.356(16) . ?
N5B C54B 1.326(16) . ?
N5B C50B 1.354(16) . ?
C1B C5B 1.518(16) . ?
C1B C37B 1.560(17) . ?
C1B C2B 1.596(16) . ?
C2B C3B 1.456(17) . ?
C3B C12B 1.363(17) . ?
C3B C4B 1.411(16) . ?
C4B C9B 1.412(17) . ?
C4B C5B 1.428(16) . ?
C5B C6B 1.398(16) . ?
C6B C7B 1.397(18) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.401(18) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.397(18) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.414(18) . ?
C10B C11B 1.365(17) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.414(16) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.410(17) . ?
C13B C18B 1.439(17) . ?
C14B C15B 1.385(17) . ?
C14B C19B 1.539(18) . ?
C15B C16B 1.359(19) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.42(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.388(17) . ?
C17B H17B 0.9500 . ?
C18B C22B 1.493(18) . ?
C19B C21B 1.522(18) . ?
C19B C20B 1.546(17) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C23B 1.514(19) . ?
C22B C24B 1.549(18) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C30B 1.387(16) . ?
C25B C26B 1.390(17) . ?
C26B C27B 1.390(17) . ?
C26B C31B 1.544(17) . ?
C27B C28B 1.371(18) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.400(18) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.387(16) . ?
C29B H29B 0.9500 . ?
C30B C34B 1.556(16) . ?
C31B C32B 1.519(18) . ?
C31B C33B 1.547(19) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C36B 1.503(17) . ?
C34B C35B 1.540(16) . ?
C34B H34B 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C38B C43B 1.405(18) . ?
C38B C39B 1.415(17) . ?
C39B C40B 1.376(19) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.38(2) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.364(18) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.395(17) . ?
C42B H42B 0.9500 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C44' H44G 0.9800 . ?
C44' H44H 0.9800 . ?
C44' H44I 0.9800 . ?
C45B C46B 1.369(17) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.390(17) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.404(19) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.366(19) . ?
C48B H48B 0.9500 . ?
C49B H49B 0.9500 . ?
C50B C51B 1.38(2) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.373(19) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.397(19) . ?
C52B H52B 0.9500 . ?
C53B C54B 1.356(18) . ?
C53B H53B 0.9500 . ?
C54B H54B 0.9500 . ?
N1S C1S 1.329(7) . ?
N1S C5S 1.329(7) . ?
C1S C2S 1.375(6) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.375(6) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.375(6) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.375(6) . ?
C4S H4SA 0.9500 . ?
C5S H5SA 0.9500 . ?
N2S C6S 1.327(8) . ?
N2S C10S 1.329(8) . ?
C6S C7S 1.375(6) . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.372(6) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.375(6) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.374(6) . ?
C9S H9SA 0.9500 . ?
C10S H101 0.9500 . ?
N3S C15S 1.329(8) . ?
N3S C11S 1.330(7) . ?
C11S C12S 1.372(6) . ?
C11S H111 0.9500 . ?
C12S C13S 1.376(6) . ?
C12S H121 0.9500 . ?
C13S C14S 1.377(6) . ?
C13S H131 0.9500 . ?
C14S C15S 1.374(6) . ?
C14S H141 0.9500 . ?
C15S H151 0.9500 . ?
N4S C20S 1.328(8) . ?
N4S C16S 1.329(8) . ?
C16S C17S 1.376(6) . ?
C16S H16C 0.9500 . ?
C17S C18S 1.374(7) . ?
C17S H17C 0.9500 . ?
C18S C19S 1.375(7) . ?
C18S H18A 0.9500 . ?
C19S C20S 1.374(7) . ?
C19S H19C 0.9500 . ?
C20S H20G 0.9500 . ?
N4Q C16Q 1.329(8) . ?
N4Q C20Q 1.329(8) . ?
C16Q C17Q 1.374(7) . ?
C16Q H16D 0.9500 . ?
C17Q C18Q 1.375(7) . ?
C17Q H17D 0.9500 . ?
C18Q C19Q 1.375(7) . ?
C18Q H18B 0.9500 . ?
C19Q C20Q 1.375(7) . ?
C19Q H19D 0.9500 . ?
C20Q H20H 0.9500 . ?
