#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:55:41 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568082.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_1568082
loop_
_publ_author_name
'Hegg, Alexander S.'
'Mercado, Brandon Q.'
'Miller, Alexander J. M.'
'Holland, Patrick L.'
_publ_section_title
;
 Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin
 complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              429
_journal_page_last               449
_journal_paper_doi               10.1039/d2fd00166g
_journal_volume                  243
_journal_year                    2023
_chemical_formula_moiety         'C56 H52 Mo N4 O, 0.5(C7 H8)'
_chemical_formula_sum            'C59.5 H56 Mo N4 O'
_chemical_formula_weight         939.02
_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   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                93.563(3)
_cell_angle_beta                 98.612(3)
_cell_angle_gamma                99.221(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8219(4)
_cell_length_b                   13.2826(4)
_cell_length_c                   16.6908(5)
_cell_measurement_reflns_used    39328
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      66.5590
_cell_measurement_theta_min      2.6210
_cell_volume                     2547.86(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94134
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.688
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       Block
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0639
_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)+(0.1180P)²+7.7398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.1955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7876
_reflns_number_total             8891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00166g2.cif
_cod_data_source_block           007a-22176
_cod_depositor_comments
'Adding full bibliography for 1568082--1568083.cif.'
_cod_original_formula_sum        'C59.50 H56 Mo N4 O'
_cod_database_code               1568082
_shelx_shelxl_version_number     2014/7
_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   0.793
_shelx_estimated_absorpt_t_max   0.976
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
Mo1 Mo 0.20331(3) 0.48527(3) 0.30846(2) 0.02857(16) Uani 1 1 d . . . . .
O1 O 0.0702(3) 0.5123(3) 0.2927(2) 0.0373(8) Uani 1 1 d . . . . .
N1 N 0.2011(3) 0.3416(3) 0.2422(2) 0.0224(8) Uani 1 1 d . . . . .
N2 N 0.2864(3) 0.5492(3) 0.2155(2) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.3080(3) 0.6086(3) 0.3864(2) 0.0198(7) Uani 1 1 d . . . . .
N4 N 0.2229(3) 0.4009(3) 0.4130(2) 0.0197(7) Uani 1 1 d . . . . .
C1 C 0.2237(4) 0.4048(4) 0.1085(3) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.2685(4) 0.5071(3) 0.1360(3) 0.0224(9) Uani 1 1 d . . . . .
C3 C 0.3086(4) 0.5844(4) 0.0851(3) 0.0265(10) Uani 1 1 d . . . . .
H3 H 0.3059 0.5755 0.0279 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3508(4) 0.6720(4) 0.1337(3) 0.0261(9) Uani 1 1 d . . . . .
H4 H 0.3840 0.7357 0.1171 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3358(4) 0.6500(3) 0.2156(3) 0.0223(9) Uani 1 1 d . . . . .
C6 C 0.3683(4) 0.7217(3) 0.2829(3) 0.0231(9) Uani 1 1 d . . . . .
C7 C 0.3570(4) 0.7007(3) 0.3635(3) 0.0219(9) Uani 1 1 d . . . . .
C8 C 0.3984(4) 0.7720(3) 0.4333(3) 0.0256(9) Uani 1 1 d . . . . .
H8 H 0.4375 0.8404 0.4338 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3713(4) 0.7235(3) 0.4991(3) 0.0252(9) Uani 1 1 d . . . . .
H9 H 0.3865 0.7521 0.5540 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3155(4) 0.6213(3) 0.4703(3) 0.0224(9) Uani 1 1 d . . . . .
C11 C 0.2786(4) 0.5455(3) 0.5197(3) 0.0215(9) Uani 1 1 d . . . . .
C12 C 0.2395(4) 0.4432(3) 0.4923(3) 0.0219(9) Uani 1 1 d . . . . .
C13 C 0.2154(4) 0.3632(4) 0.5447(3) 0.0265(10) Uani 1 1 d . . . . .
H13 H 0.2179 0.3718 0.6019 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1883(4) 0.2734(4) 0.4973(3) 0.0254(9) Uani 1 1 d . . . . .
H14 H 0.1702 0.2071 0.5153 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1921(4) 0.2968(3) 0.4150(3) 0.0232(9) Uani 1 1 d . . . . .
C16 C 0.1684(4) 0.2236(3) 0.3484(3) 0.0230(9) Uani 1 1 d . . . . .
C17 C 0.1729(4) 0.2456(3) 0.2683(3) 0.0230(9) Uani 1 1 d . . . . .
C18 C 0.1515(4) 0.1700(4) 0.1996(3) 0.0293(10) Uani 1 1 d . . . . .
H18 H 0.1313 0.0980 0.2009 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1655(4) 0.2207(4) 0.1328(3) 0.0288(10) Uani 1 1 d . . . . .
H19 H 0.1560 0.1908 0.0785 0.035 Uiso 1 1 calc R U . . .
C20 C 0.1976(4) 0.3281(3) 0.1591(3) 0.0245(9) Uani 1 1 d . . . . .
C21 C 0.2009(4) 0.3781(3) 0.0182(3) 0.0253(9) Uani 1 1 d . . . . .
C22 C 0.2912(4) 0.3652(4) -0.0242(3) 0.0283(10) Uani 1 1 d . . . . .
C23 C 0.2673(5) 0.3504(4) -0.1097(3) 0.0357(11) Uani 1 1 d . . . . .
H23 H 0.3286 0.3425 -0.1392 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1566(5) 0.3473(4) -0.1516(3) 0.0359(12) Uani 1 1 d . . . . .
C25 C 0.0675(5) 0.3561(4) -0.1079(3) 0.0325(11) Uani 1 1 d . . . . .
H25 H -0.0090 0.3527 -0.1365 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0867(4) 0.3699(4) -0.0233(3) 0.0282(10) Uani 1 1 d . . . . .
C27 C 0.4123(4) 0.3658(5) 0.0198(3) 0.0381(12) Uani 1 1 d . . . . .
H27A H 0.4443 0.4342 0.0468 0.057 Uiso 1 1 calc R U . . .
H27B H 0.4615 0.3479 -0.0194 0.057 Uiso 1 1 calc R U . . .
H27C H 0.4099 0.3157 0.0604 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1333(6) 0.3343(5) -0.2436(3) 0.0512(16) Uani 1 1 d . . . . .
H28A H 0.2035 0.3631 -0.2647 0.077 Uiso 1 1 calc R U . . .
H28B H 0.0698 0.3702 -0.2636 0.077 Uiso 1 1 calc R U . . .
H28C H 0.1114 0.2614 -0.2621 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0138(4) 0.3752(4) 0.0224(3) 0.0329(11) Uani 1 1 d . . . . .
H29A H -0.0268 0.3141 0.0522 0.049 Uiso 1 1 calc R U . . .
H29B H -0.0840 0.3783 -0.0162 0.049 Uiso 1 1 calc R U . . .
H29C H 0.0043 0.4365 0.0610 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4165(4) 0.8293(3) 0.2686(3) 0.0246(9) Uani 1 1 d . . . . .
C31 C 0.3398(4) 0.8941(4) 0.2385(3) 0.0305(10) Uani 1 1 d . . . . .
C32 C 0.3869(5) 0.9934(4) 0.2243(3) 0.0404(12) Uani 1 1 d . . . . .
H32 H 0.3357 1.0376 0.2039 0.048 Uiso 1 1 calc R U . . .
C33 C 0.5043(6) 1.0299(4) 0.2384(4) 0.0469(14) Uani 1 1 d . . . . .
C34 C 0.5789(5) 0.9634(4) 0.2677(4) 0.0445(13) Uani 1 1 d . . . . .
H34 H 0.6603 0.9870 0.2774 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5369(4) 0.8643(4) 0.2829(3) 0.0337(11) Uani 1 1 d . . . . .
C36 C 0.2120(4) 0.8582(4) 0.2207(3) 0.0357(11) Uani 1 1 d . . . . .
H36A H 0.1920 0.8157 0.1688 0.054 Uiso 1 1 calc R U . . .
H36B H 0.1722 0.9175 0.2172 0.054 Uiso 1 1 calc R U . . .
H36C H 0.1875 0.8179 0.2642 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5520(8) 1.1383(5) 0.2239(5) 0.074(2) Uani 1 1 d . . . . .
H37A H 0.4895 1.1698 0.1958 0.111 Uiso 1 1 calc R U . . .
H37B H 0.6133 1.1379 0.1904 0.111 Uiso 1 1 calc R U . . .
H37C H 0.5842 1.1777 0.2762 0.111 Uiso 1 1 calc R U . . .
C38 C 0.6199(5) 0.7947(5) 0.3138(4) 0.0459(14) Uani 1 1 d . . . . .
H38A H 0.6185 0.7881 0.3718 0.069 Uiso 1 1 calc R U . . .
H38B H 0.6986 0.8238 0.3060 0.069 Uiso 1 1 calc R U . . .
H38C H 0.5964 0.7270 0.2836 0.069 Uiso 1 1 calc R U . . .
C39 C 0.2845(4) 0.5745(3) 0.6089(3) 0.0216(9) Uani 1 1 d . . . . .
C40 C 0.1865(4) 0.6018(3) 0.6365(3) 0.0227(9) Uani 1 1 d . . . . .
C41 C 0.1894(4) 0.6230(3) 0.7202(3) 0.0250(9) Uani 1 1 d . . . . .
H41 H 0.1234 0.6423 0.7390 0.030 Uiso 1 1 calc R U . . .
C42 C 0.2862(4) 0.6165(3) 0.7757(3) 0.0263(10) Uani 1 1 d . . . . .
C43 C 0.3830(4) 0.5897(4) 0.7473(3) 0.0286(10) Uani 1 1 d . . . . .
H43 H 0.4503 0.5857 0.7852 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3836(4) 0.5688(4) 0.6649(3) 0.0274(10) Uani 1 1 d . . . . .
C45 C 0.0759(4) 0.6033(4) 0.5786(3) 0.0305(10) Uani 1 1 d . . . . .
H45A H 0.0950 0.6257 0.5266 0.046 Uiso 1 1 calc R U . . .
H45B H 0.0315 0.6507 0.6019 0.046 Uiso 1 1 calc R U . . .
H45C H 0.0294 0.5343 0.5696 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2856(5) 0.6369(4) 0.8658(3) 0.0375(12) Uani 1 1 d . . . . .
H46A H 0.2585 0.7017 0.8759 0.056 Uiso 1 1 calc R U . . .
H46B H 0.3644 0.6410 0.8956 0.056 Uiso 1 1 calc R U . . .
H46C H 0.2335 0.5811 0.8841 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4897(5) 0.5388(5) 0.6358(3) 0.0423(13) Uani 1 1 d . . . . .
H47A H 0.4691 0.4703 0.6069 0.063 Uiso 1 1 calc R U . . .
H47B H 0.5504 0.5386 0.6826 0.063 Uiso 1 1 calc R U . . .
H47C H 0.5181 0.5881 0.5990 0.063 Uiso 1 1 calc R U . . .
C48 C 0.1430(4) 0.1141(3) 0.3661(3) 0.0253(9) Uani 1 1 d . . . . .
C49 C 0.2356(4) 0.0664(3) 0.3969(3) 0.0264(9) Uani 1 1 d . . . . .
C50 C 0.2121(4) -0.0342(4) 0.4172(3) 0.0313(10) Uani 1 1 d . . . . .
H50 H 0.2750 -0.0663 0.4385 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1004(4) -0.0887(4) 0.4074(3) 0.0325(11) Uani 1 1 d . . . . .
C52 C 0.0101(4) -0.0407(4) 0.3754(3) 0.0351(11) Uani 1 1 d . . . . .
H52 H -0.0670 -0.0778 0.3671 0.042 Uiso 1 1 calc R U . . .
C53 C 0.0284(4) 0.0598(4) 0.3550(3) 0.0309(10) Uani 1 1 d . . . . .
C54 C 0.3594(4) 0.1224(4) 0.4090(3) 0.0338(11) Uani 1 1 d . . . . .
H54A H 0.3733 0.1565 0.3601 0.051 Uiso 1 1 calc R U . . .
H54B H 0.4126 0.0734 0.4190 0.051 Uiso 1 1 calc R U . . .
H54C H 0.3726 0.1736 0.4558 0.051 Uiso 1 1 calc R U . . .
C55 C 0.0798(5) -0.1973(4) 0.4299(4) 0.0427(13) Uani 1 1 d . . . . .
H55A H 0.0911 -0.1975 0.4893 0.064 Uiso 1 1 calc R U . . .
H55B H 0.1347 -0.2352 0.4081 0.064 Uiso 1 1 calc R U . . .
H55C H 0.0002 -0.2300 0.4070 0.064 Uiso 1 1 calc R U . . .
C56 C -0.0731(5) 0.1089(4) 0.3221(4) 0.0464(14) Uani 1 1 d . . . . .
H56A H -0.0880 0.0976 0.2626 0.070 Uiso 1 1 calc R U . . .
H56B H -0.0553 0.1826 0.3384 0.070 Uiso 1 1 calc R U . . .
H56C H -0.1420 0.0785 0.3438 0.070 Uiso 1 1 calc R U . . .
C1A C -0.021(3) 0.111(2) -0.0518(14) 0.119(6) Uani 0.25 1 d G U P A -1
H1AA H -0.0675 0.1582 -0.0771 0.179 Uiso 0.25 1 calc R U P A -1
H1AB H 0.0508 0.1495 -0.0194 0.179 Uiso 0.25 1 calc R U P A -1
H1AC H -0.0008 0.0654 -0.0942 0.179 Uiso 0.25 1 calc R U P A -1
C1B C -0.088(2) 0.0478(13) 0.0022(10) 0.115(6) Uani 0.25 1 d G U P A -1
C1C C -0.041(2) -0.0259(16) 0.0455(13) 0.115(6) Uani 0.25 1 d G U P A -1
H1C H 0.0360 -0.0353 0.0417 0.138 Uiso 0.25 1 calc R U P A -1
C1D C -0.105(3) -0.0858(14) 0.0941(12) 0.115(6) Uani 0.25 1 d G U P A -1
H1D H -0.0709 -0.1358 0.1231 0.138 Uiso 0.25 1 calc R U P A -1
C1E C -0.217(3) -0.0728(18) 0.1003(12) 0.115(6) Uani 0.25 1 d G U P A -1
H1E H -0.2607 -0.1138 0.1334 0.138 Uiso 0.25 1 calc R U P A -1
C1F C -0.265(2) 0.001(2) 0.0577(15) 0.116(6) Uani 0.25 1 d G U P A -1
H1F H -0.3423 0.0100 0.0618 0.139 Uiso 0.25 1 calc R U P A -1
C1G C -0.201(2) 0.0602(15) 0.0092(13) 0.116(6) Uani 0.25 1 d G U P A -1
H1G H -0.2353 0.1102 -0.0197 0.139 Uiso 0.25 1 calc R U P A -1
C1H C -0.097(2) -0.0721(15) 0.1334(16) 0.086(5) Uani 0.25 1 d G U P B -2
H1HA H -0.1306 -0.1407 0.1458 0.129 Uiso 0.25 1 calc R U P B -2
H1HB H -0.0332 -0.0766 0.1032 0.129 Uiso 0.25 1 calc R U P B -2
H1HC H -0.0686 -0.0285 0.1842 0.129 Uiso 0.25 1 calc R U P B -2
C1I C -0.1892(16) -0.0268(10) 0.0829(10) 0.083(4) Uani 0.25 1 d G U P B -2
C1J C -0.1643(16) 0.0708(11) 0.0570(12) 0.083(4) Uani 0.25 1 d G U P B -2
H1J H -0.0876 0.1085 0.0705 0.099 Uiso 0.25 1 calc R U P B -2
C1K C -0.2496(19) 0.1139(10) 0.0118(13) 0.082(4) Uani 0.25 1 d G U P B -2
H1K H -0.2310 0.1805 -0.0053 0.099 Uiso 0.25 1 calc R U P B -2
C1L C -0.3619(17) 0.0597(12) -0.0085(12) 0.083(4) Uani 0.25 1 d G U P B -2
H1L H -0.4205 0.0891 -0.0394 0.099 Uiso 0.25 1 calc R U P B -2
C1M C -0.3880(15) -0.0377(13) 0.0167(14) 0.083(4) Uani 0.25 1 d G U P B -2
H1M H -0.4647 -0.0753 0.0029 0.100 Uiso 0.25 1 calc R U P B -2
C1N C -0.3023(17) -0.0803(10) 0.0619(12) 0.083(4) Uani 0.25 1 d G U P B -2
H1N H -0.3210 -0.1471 0.0788 0.099 Uiso 0.25 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 0.0181 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'
Mo Mo -0.0483 2.7339 '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
O1 Mo1 N2 105.84(16) . . ?
O1 Mo1 N3 106.64(16) . . ?
N2 Mo1 N3 85.56(14) . . ?
O1 Mo1 N4 109.14(15) . . ?
N2 Mo1 N4 145.02(14) . . ?
N3 Mo1 N4 84.59(13) . . ?
O1 Mo1 N1 108.09(16) . . ?
N2 Mo1 N1 84.86(14) . . ?
N3 Mo1 N1 145.27(14) . . ?
N4 Mo1 N1 84.41(13) . . ?
C17 N1 C20 106.8(4) . . ?
C17 N1 Mo1 126.7(3) . . ?
C20 N1 Mo1 124.5(3) . . ?
C5 N2 C2 106.9(3) . . ?
C5 N2 Mo1 125.5(3) . . ?
C2 N2 Mo1 124.7(3) . . ?
C7 N3 C10 106.1(3) . . ?
C7 N3 Mo1 126.4(3) . . ?
C10 N3 Mo1 125.7(3) . . ?
C15 N4 C12 106.7(3) . . ?
C15 N4 Mo1 126.7(3) . . ?
C12 N4 Mo1 124.7(3) . . ?
C20 C1 C2 124.3(4) . . ?
C20 C1 C21 118.7(4) . . ?
C2 C1 C21 117.0(4) . . ?
N2 C2 C1 126.2(4) . . ?
N2 C2 C3 109.2(4) . . ?
C1 C2 C3 124.6(4) . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
C3 C4 C5 107.0(4) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
N2 C5 C6 126.6(4) . . ?
N2 C5 C4 109.4(4) . . ?
C6 C5 C4 124.0(4) . . ?
C5 C6 C7 124.6(4) . . ?
C5 C6 C30 117.7(4) . . ?
C7 C6 C30 117.7(4) . . ?
N3 C7 C6 125.2(4) . . ?
N3 C7 C8 110.1(4) . . ?
C6 C7 C8 124.6(4) . . ?
C9 C8 C7 107.0(4) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C8 C9 C10 107.3(4) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
N3 C10 C11 125.7(4) . . ?
N3 C10 C9 109.3(4) . . ?
C11 C10 C9 125.0(4) . . ?
C12 C11 C10 124.2(4) . . ?
C12 C11 C39 117.0(4) . . ?
C10 C11 C39 118.7(4) . . ?
N4 C12 C11 126.6(4) . . ?
N4 C12 C13 109.2(4) . . ?
C11 C12 C13 124.1(4) . . ?
C14 C13 C12 107.3(4) . . ?
C14 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
C13 C14 C15 107.3(4) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
N4 C15 C16 126.4(4) . . ?
N4 C15 C14 109.5(4) . . ?
C16 C15 C14 124.1(4) . . ?
C17 C16 C15 124.5(4) . . ?
C17 C16 C48 118.7(4) . . ?
C15 C16 C48 116.7(4) . . ?
N1 C17 C16 126.0(4) . . ?
N1 C17 C18 109.3(4) . . ?
C16 C17 C18 124.7(4) . . ?
C19 C18 C17 107.2(4) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
C18 C19 C20 107.6(4) . . ?
C18 C19 H19 126.2 . . ?
C20 C19 H19 126.2 . . ?
N1 C20 C1 126.0(4) . . ?
N1 C20 C19 109.1(4) . . ?
C1 C20 C19 124.9(4) . . ?
C22 C21 C26 120.5(4) . . ?
C22 C21 C1 121.0(4) . . ?
C26 C21 C1 118.5(4) . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 C27 121.2(4) . . ?
C23 C22 C27 120.0(4) . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 C28 120.6(5) . . ?
C25 C24 C28 120.6(5) . . ?
C24 C25 C26 121.9(5) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 118.5(4) . . ?
C25 C26 C29 120.3(4) . . ?
C21 C26 C29 121.1(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 120.3(4) . . ?
C35 C30 C6 120.4(4) . . ?
C31 C30 C6 119.2(4) . . ?
C32 C31 C30 118.2(5) . . ?
C32 C31 C36 120.3(5) . . ?
C30 C31 C36 121.5(4) . . ?
C33 C32 C31 122.7(5) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 118.0(5) . . ?
C32 C33 C37 121.3(6) . . ?
C34 C33 C37 120.8(6) . . ?
C35 C34 C33 121.7(5) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C30 119.1(5) . . ?
C34 C35 C38 120.2(5) . . ?
C30 C35 C38 120.7(5) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 119.8(4) . . ?
C44 C39 C11 121.0(4) . . ?
C40 C39 C11 119.0(4) . . ?
C39 C40 C41 119.2(4) . . ?
C39 C40 C45 121.4(4) . . ?
C41 C40 C45 119.4(4) . . ?
C42 C41 C40 121.3(4) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 118.8(4) . . ?
C41 C42 C46 120.1(4) . . ?
C43 C42 C46 121.1(4) . . ?
C44 C43 C42 121.5(4) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C39 119.4(4) . . ?
C43 C44 C47 120.3(4) . . ?
C39 C44 C47 120.3(4) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.9(4) . . ?
C49 C48 C16 118.7(4) . . ?
C53 C48 C16 121.4(4) . . ?
C50 C49 C48 119.0(4) . . ?
C50 C49 C54 119.9(4) . . ?
C48 C49 C54 121.1(4) . . ?
C51 C50 C49 122.2(5) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C50 C51 C52 117.9(4) . . ?
C50 C51 C55 120.1(5) . . ?
C52 C51 C55 122.0(5) . . ?
C51 C52 C53 122.3(5) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C52 C53 C48 118.7(4) . . ?
C52 C53 C56 120.1(4) . . ?
C48 C53 C56 121.2(4) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1C C1B C1G 118.2 . . ?
C1C C1B C1A 120.9 . . ?
C1G C1B C1A 120.9 . . ?
C1D C1C C1B 121.1 . . ?
C1D C1C H1C 119.5 . . ?
C1B C1C H1C 119.5 . . ?
C1E C1D C1C 120.1 . . ?
C1E C1D H1D 119.9 . . ?
C1C C1D H1D 119.9 . . ?
C1F C1E C1D 119.5 . . ?
C1F C1E H1E 120.3 . . ?
C1D C1E H1E 120.3 . . ?
C1E C1F C1G 120.1 . . ?
C1E C1F H1F 119.9 . . ?
C1G C1F H1F 119.9 . . ?
C1F C1G C1B 121.0 . . ?
C1F C1G H1G 119.5 . . ?
C1B C1G H1G 119.5 . . ?
C1I C1H H1HA 109.5 . . ?
C1I C1H H1HB 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
C1I C1H H1HC 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1J C1I C1N 118.2 . . ?
C1J C1I C1H 120.9 . . ?
C1N C1I C1H 120.9 . . ?
C1K C1J C1I 121.1 . . ?
C1K C1J H1J 119.5 . . ?
C1I C1J H1J 119.5 . . ?
C1J C1K C1L 120.1 . . ?
C1J C1K H1K 119.9 . . ?
C1L C1K H1K 119.9 . . ?
C1K C1L C1M 119.4 . . ?
C1K C1L H1L 120.3 . . ?
C1M C1L H1L 120.3 . . ?
C1N C1M C1L 120.1 . . ?
C1N C1M H1M 119.9 . . ?
C1L C1M H1M 119.9 . . ?
C1M C1N C1I 121.1 . . ?
C1M C1N H1N 119.5 . . ?
C1I C1N H1N 119.5 . . ?
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
Mo1 O1 1.656(4) . ?
Mo1 N2 2.109(3) . ?
Mo1 N3 2.124(4) . ?
Mo1 N4 2.136(3) . ?
Mo1 N1 2.140(4) . ?
N1 C17 1.379(6) . ?
N1 C20 1.381(6) . ?
N2 C5 1.372(6) . ?
N2 C2 1.379(5) . ?
N3 C7 1.370(6) . ?
N3 C10 1.388(5) . ?
N4 C15 1.375(6) . ?
N4 C12 1.379(5) . ?
C1 C20 1.389(6) . ?
C1 C2 1.398(6) . ?
C1 C21 1.501(6) . ?
C2 C3 1.440(6) . ?
C3 C4 1.356(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.445(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C6 C7 1.412(6) . ?
C6 C30 1.499(6) . ?
C7 C8 1.427(6) . ?
C8 C9 1.360(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(6) . ?
C11 C12 1.389(6) . ?
C11 C39 1.502(6) . ?
C12 C13 1.437(6) . ?
C13 C14 1.355(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.433(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C16 C17 1.393(6) . ?
C16 C48 1.495(6) . ?
C17 C18 1.441(6) . ?
C18 C19 1.356(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.439(6) . ?
C19 H19 0.9500 . ?
C21 C22 1.393(7) . ?
C21 C26 1.407(7) . ?
C22 C23 1.408(7) . ?
C22 C27 1.506(7) . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(8) . ?
C24 C28 1.513(7) . ?
C25 C26 1.393(7) . ?
C25 H25 0.9500 . ?
C26 C29 1.513(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.403(7) . ?
C30 C31 1.408(7) . ?
C31 C32 1.396(7) . ?
C31 C36 1.489(7) . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(9) . ?
C33 C37 1.508(8) . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C38 1.511(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.400(6) . ?
C39 C40 1.400(6) . ?
C40 C41 1.401(6) . ?
C40 C45 1.509(6) . ?
C41 C42 1.379(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(7) . ?
C42 C46 1.513(6) . ?
C43 C44 1.388(6) . ?
C43 H43 0.9500 . ?
C44 C47 1.511(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.399(7) . ?
C48 C53 1.409(7) . ?
C49 C50 1.393(6) . ?
C49 C54 1.510(6) . ?
C50 C51 1.383(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(7) . ?
C51 C55 1.504(7) . ?
C52 C53 1.389(7) . ?
C52 H52 0.9500 . ?
C53 C56 1.505(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1A C1B 1.4997 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B C1C 1.3919 . ?
C1B C1G 1.3921 . ?
C1C C1D 1.3869 . ?
C1C H1C 0.9500 . ?
C1D C1E 1.3866 . ?
C1D H1D 0.9500 . ?
C1E C1F 1.3862 . ?
C1E H1E 0.9500 . ?
C1F C1G 1.3871 . ?
C1F H1F 0.9500 . ?
C1G H1G 0.9500 . ?
C1H C1I 1.4993 . ?
C1H H1HA 0.9800 . ?
C1H H1HB 0.9800 . ?
C1H H1HC 0.9800 . ?
C1I C1J 1.3920 . ?
C1I C1N 1.3922 . ?
C1J C1K 1.3869 . ?
C1J H1J 0.9500 . ?
C1K C1L 1.3870 . ?
C1K H1K 0.9500 . ?
C1L C1M 1.3872 . ?
C1L H1L 0.9500 . ?
C1M C1N 1.3870 . ?
C1M H1M 0.9500 . ?
C1N H1N 0.9500 . ?
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
C5 N2 C2 C1 177.5(4) . . . . ?
Mo1 N2 C2 C1 -20.9(6) . . . . ?
C5 N2 C2 C3 0.2(5) . . . . ?
Mo1 N2 C2 C3 161.8(3) . . . . ?
C20 C1 C2 N2 -4.6(7) . . . . ?
C21 C1 C2 N2 174.3(4) . . . . ?
C20 C1 C2 C3 172.3(4) . . . . ?
C21 C1 C2 C3 -8.8(7) . . . . ?
N2 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 -177.0(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 N2 C5 C6 179.9(4) . . . . ?
Mo1 N2 C5 C6 18.5(6) . . . . ?
C2 N2 C5 C4 -0.7(5) . . . . ?
Mo1 N2 C5 C4 -162.1(3) . . . . ?
C3 C4 C5 N2 0.9(5) . . . . ?
C3 C4 C5 C6 -179.6(4) . . . . ?
N2 C5 C6 C7 1.1(7) . . . . ?
C4 C5 C6 C7 -178.2(4) . . . . ?
N2 C5 C6 C30 -177.5(4) . . . . ?
C4 C5 C6 C30 3.1(6) . . . . ?
C10 N3 C7 C6 179.6(4) . . . . ?
Mo1 N3 C7 C6 -14.9(6) . . . . ?
C10 N3 C7 C8 1.3(5) . . . . ?
Mo1 N3 C7 C8 166.8(3) . . . . ?
C5 C6 C7 N3 -3.0(7) . . . . ?
C30 C6 C7 N3 175.6(4) . . . . ?
C5 C6 C7 C8 175.0(4) . . . . ?
C30 C6 C7 C8 -6.4(7) . . . . ?
N3 C7 C8 C9 -1.7(5) . . . . ?
C6 C7 C8 C9 -180.0(4) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C7 N3 C10 C11 -178.2(4) . . . . ?
Mo1 N3 C10 C11 16.1(6) . . . . ?
C7 N3 C10 C9 -0.5(5) . . . . ?
Mo1 N3 C10 C9 -166.1(3) . . . . ?
C8 C9 C10 N3 -0.6(5) . . . . ?
C8 C9 C10 C11 177.2(4) . . . . ?
N3 C10 C11 C12 6.8(7) . . . . ?
C9 C10 C11 C12 -170.6(4) . . . . ?
N3 C10 C11 C39 -175.2(4) . . . . ?
C9 C10 C11 C39 7.4(6) . . . . ?
C15 N4 C12 C11 175.6(4) . . . . ?
Mo1 N4 C12 C11 -19.6(6) . . . . ?
C15 N4 C12 C13 -1.5(5) . . . . ?
Mo1 N4 C12 C13 163.3(3) . . . . ?
C10 C11 C12 N4 -4.8(7) . . . . ?
C39 C11 C12 N4 177.2(4) . . . . ?
C10 C11 C12 C13 171.9(4) . . . . ?
C39 C11 C12 C13 -6.1(6) . . . . ?
N4 C12 C13 C14 2.0(5) . . . . ?
C11 C12 C13 C14 -175.2(4) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C12 N4 C15 C16 -179.1(4) . . . . ?
Mo1 N4 C15 C16 16.5(6) . . . . ?
C12 N4 C15 C14 0.5(5) . . . . ?
Mo1 N4 C15 C14 -163.9(3) . . . . ?
C13 C14 C15 N4 0.7(5) . . . . ?
C13 C14 C15 C16 -179.6(4) . . . . ?
N4 C15 C16 C17 0.2(7) . . . . ?
C14 C15 C16 C17 -179.4(4) . . . . ?
N4 C15 C16 C48 176.7(4) . . . . ?
C14 C15 C16 C48 -2.9(6) . . . . ?
C20 N1 C17 C16 178.6(4) . . . . ?
Mo1 N1 C17 C16 -17.0(6) . . . . ?
C20 N1 C17 C18 0.2(5) . . . . ?
Mo1 N1 C17 C18 164.6(3) . . . . ?
C15 C16 C17 N1 0.1(7) . . . . ?
C48 C16 C17 N1 -176.3(4) . . . . ?
C15 C16 C17 C18 178.3(4) . . . . ?
C48 C16 C17 C18 1.8(7) . . . . ?
N1 C17 C18 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 -179.1(4) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C17 N1 C20 C1 -178.0(4) . . . . ?
Mo1 N1 C20 C1 17.1(6) . . . . ?
C17 N1 C20 C19 0.3(5) . . . . ?
Mo1 N1 C20 C19 -164.5(3) . . . . ?
C2 C1 C20 N1 6.4(7) . . . . ?
C21 C1 C20 N1 -172.5(4) . . . . ?
C2 C1 C20 C19 -171.7(4) . . . . ?
C21 C1 C20 C19 9.4(7) . . . . ?
C18 C19 C20 N1 -0.8(5) . . . . ?
C18 C19 C20 C1 177.6(5) . . . . ?
C20 C1 C21 C22 -102.3(5) . . . . ?
C2 C1 C21 C22 78.7(6) . . . . ?
C20 C1 C21 C26 79.9(6) . . . . ?
C2 C1 C21 C26 -99.1(5) . . . . ?
C26 C21 C22 C23 4.1(7) . . . . ?
C1 C21 C22 C23 -173.6(4) . . . . ?
C26 C21 C22 C27 -175.3(5) . . . . ?
C1 C21 C22 C27 6.9(7) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C27 C22 C23 C24 178.6(5) . . . . ?
C22 C23 C24 C25 -1.8(8) . . . . ?
C22 C23 C24 C28 178.3(5) . . . . ?
C23 C24 C25 C26 1.2(8) . . . . ?
C28 C24 C25 C26 -178.9(5) . . . . ?
C24 C25 C26 C21 2.0(7) . . . . ?
C24 C25 C26 C29 -177.6(5) . . . . ?
C22 C21 C26 C25 -4.7(7) . . . . ?
C1 C21 C26 C25 173.1(4) . . . . ?
C22 C21 C26 C29 175.0(4) . . . . ?
C1 C21 C26 C29 -7.2(7) . . . . ?
C5 C6 C30 C35 -99.8(5) . . . . ?
C7 C6 C30 C35 81.5(6) . . . . ?
C5 C6 C30 C31 78.5(5) . . . . ?
C7 C6 C30 C31 -100.2(5) . . . . ?
C35 C30 C31 C32 -0.5(7) . . . . ?
C6 C30 C31 C32 -178.8(4) . . . . ?
C35 C30 C31 C36 178.3(5) . . . . ?
C6 C30 C31 C36 0.0(7) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C36 C31 C32 C33 -178.9(5) . . . . ?
C31 C32 C33 C34 0.6(9) . . . . ?
C31 C32 C33 C37 -178.7(6) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C37 C33 C34 C35 178.8(6) . . . . ?
C33 C34 C35 C30 0.0(8) . . . . ?
C33 C34 C35 C38 179.5(5) . . . . ?
C31 C30 C35 C34 0.6(7) . . . . ?
C6 C30 C35 C34 178.9(5) . . . . ?
C31 C30 C35 C38 -179.0(5) . . . . ?
C6 C30 C35 C38 -0.7(7) . . . . ?
C12 C11 C39 C44 87.6(5) . . . . ?
C10 C11 C39 C44 -90.5(5) . . . . ?
C12 C11 C39 C40 -88.6(5) . . . . ?
C10 C11 C39 C40 93.3(5) . . . . ?
C44 C39 C40 C41 0.0(6) . . . . ?
C11 C39 C40 C41 176.2(4) . . . . ?
C44 C39 C40 C45 -176.6(4) . . . . ?
C11 C39 C40 C45 -0.4(6) . . . . ?
C39 C40 C41 C42 -0.7(7) . . . . ?
C45 C40 C41 C42 176.0(4) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
C40 C41 C42 C46 -178.3(4) . . . . ?
C41 C42 C43 C44 -0.6(7) . . . . ?
C46 C42 C43 C44 178.6(5) . . . . ?
C42 C43 C44 C39 -0.1(7) . . . . ?
C42 C43 C44 C47 -179.4(5) . . . . ?
C40 C39 C44 C43 0.4(7) . . . . ?
C11 C39 C44 C43 -175.8(4) . . . . ?
C40 C39 C44 C47 179.7(5) . . . . ?
C11 C39 C44 C47 3.5(7) . . . . ?
C17 C16 C48 C49 99.9(5) . . . . ?
C15 C16 C48 C49 -76.8(5) . . . . ?
C17 C16 C48 C53 -82.2(6) . . . . ?
C15 C16 C48 C53 101.1(5) . . . . ?
C53 C48 C49 C50 -0.9(7) . . . . ?
C16 C48 C49 C50 177.0(4) . . . . ?
C53 C48 C49 C54 179.7(5) . . . . ?
C16 C48 C49 C54 -2.4(7) . . . . ?
C48 C49 C50 C51 0.4(7) . . . . ?
C54 C49 C50 C51 179.9(5) . . . . ?
C49 C50 C51 C52 0.8(8) . . . . ?
C49 C50 C51 C55 179.7(5) . . . . ?
C50 C51 C52 C53 -1.6(8) . . . . ?
C55 C51 C52 C53 179.5(5) . . . . ?
C51 C52 C53 C48 1.1(8) . . . . ?
C51 C52 C53 C56 -178.7(5) . . . . ?
C49 C48 C53 C52 0.2(7) . . . . ?
C16 C48 C53 C52 -177.7(4) . . . . ?
C49 C48 C53 C56 180.0(5) . . . . ?
C16 C48 C53 C56 2.1(7) . . . . ?
C1G C1B C1C C1D 0.3 . . . . ?
C1A C1B C1C C1D -178.5 . . . . ?
C1B C1C C1D C1E -0.1 . . . . ?
C1C C1D C1E C1F -0.1 . . . . ?
C1D C1E C1F C1G 0.2 . . . . ?
C1E C1F C1G C1B 0.0 . . . . ?
C1C C1B C1G C1F -0.2 . . . . ?
C1A C1B C1G C1F 178.6 . . . . ?
C1N C1I C1J C1K 0.2 . . . . ?
C1H C1I C1J C1K -178.6 . . . . ?
C1I C1J C1K C1L 0.0 . . . . ?
C1J C1K C1L C1M -0.1 . . . . ?
C1K C1L C1M C1N 0.1 . . . . ?
C1L C1M C1N C1I 0.1 . . . . ?
C1J C1I C1N C1M -0.3 . . . . ?
C1H C1I C1N C1M 178.6 . . . . ?
