#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:34:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133015.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_7133015
loop_
_publ_author_name
'Wolff, Siad'
'Ponsonby, Annabelle'
'Dallmann, André'
'Herwig, Christian'
'Beckmann, Fabian'
'Cula, Beatrice'
'Limberg, Christian'
_publ_section_title
;
 Appropriation of group II metals: synthesis and characterisation of the
 first alkaline earth metal supported transition metal carbonite
 complexes.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5816
_journal_page_last               5819
_journal_paper_doi               10.1039/d4cc01682c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C67 H100 Mg N4 Ni O4'
_chemical_formula_weight         1108.52
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.572(3)
_cell_angle_beta                 101.159(3)
_cell_angle_gamma                101.843(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7869(11)
_cell_length_b                   13.1585(12)
_cell_length_c                   21.6061(18)
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.23
_cell_volume                     3184.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  D8-Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            94354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         1.984
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         11728
_refine_ls_number_restraints     809
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0560
_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)+(0.0533P)²+4.1913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9698
_reflns_number_total             11728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01682c3.cif
_cod_data_source_block           mo_f20_SW220_0m_a
_cod_depositor_comments
'Adding full bibliography for 7133014--7133018.cif.'
_cod_database_code               7133015
_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   0.915
_shelx_estimated_absorpt_t_max   0.965
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
Mg1 Mg 0.05287(8) 0.31999(8) 0.26650(5) 0.0273(2) Uani 1 1 d . U . . .
Ni1 Ni 0.36495(3) 0.61569(3) 0.26600(2) 0.01817(10) Uani 1 1 d . U . . .
O1 O 0.29495(18) 0.47136(15) 0.23055(10) 0.0298(5) Uani 1 1 d . U . . .
O2 O 0.14623(18) 0.46646(16) 0.28344(10) 0.0324(5) Uani 1 1 d . U . . .
O3 O 0.17813(19) 0.23573(18) 0.26556(11) 0.0383(5) Uani 1 1 d . U . . .
N1 N 0.38366(19) 0.74264(17) 0.31862(10) 0.0198(5) Uani 1 1 d . U . . .
N2 N 0.49493(19) 0.65726(17) 0.22587(10) 0.0203(5) Uani 1 1 d . U . . .
N3 N -0.0435(2) 0.27215(18) 0.33087(11) 0.0253(5) Uani 1 1 d . U . . .
N4 N -0.0862(2) 0.25914(18) 0.19123(11) 0.0256(5) Uani 1 1 d . U . . .
C1 C 0.2383(2) 0.5089(2) 0.26798(13) 0.0233(6) Uani 1 1 d . U . . .
C2 C 0.2604(3) 0.2284(3) 0.32433(18) 0.0463(9) Uani 1 1 d . U . . .
H2A H 0.241671 0.265174 0.361919 0.056 Uiso 1 1 calc R U . . .
H2B H 0.257068 0.154200 0.330219 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3773(3) 0.2795(3) 0.31495(17) 0.0448(8) Uani 1 1 d . U . . .
H3A H 0.441229 0.254713 0.341841 0.054 Uiso 1 1 calc R U . . .
H3B H 0.391995 0.356667 0.325181 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3699(3) 0.2466(3) 0.24408(17) 0.0416(8) Uani 1 1 d . U . . .
H4A H 0.415174 0.303943 0.225940 0.050 Uiso 1 1 calc R U . . .
H4B H 0.402248 0.183556 0.237745 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2391(3) 0.2233(3) 0.21310(17) 0.0423(8) Uani 1 1 d . U . . .
H5A H 0.223096 0.272942 0.182672 0.051 Uiso 1 1 calc R U . . .
H5B H 0.212172 0.150936 0.189938 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2988(2) 0.7388(2) 0.35861(13) 0.0228(6) Uani 1 1 d . U . . .
C7 C 0.1910(3) 0.7655(2) 0.33642(15) 0.0296(6) Uani 1 1 d . U . . .
C8 C 0.1128(3) 0.7648(2) 0.37762(19) 0.0406(8) Uani 1 1 d . U . . .
H8 H 0.038771 0.782642 0.363695 0.049 Uiso 1 1 calc R U . . .
C9 C 0.1413(3) 0.7386(3) 0.43822(19) 0.0455(9) Uani 1 1 d . U . . .
H9 H 0.089254 0.742410 0.466456 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2446(3) 0.7073(3) 0.45741(17) 0.0393(8) Uani 1 1 d . U . . .
H10 H 0.261875 0.686632 0.498484 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3251(3) 0.7049(2) 0.41819(14) 0.0285(6) Uani 1 1 d . U . . .
C12 C 0.1588(3) 0.7955(3) 0.27012(17) 0.0365(7) Uani 1 1 d . U . . .
H12 H 0.231801 0.804906 0.252182 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0646(4) 0.7072(3) 0.2266(2) 0.0580(11) Uani 1 1 d . U . . .
H13A H 0.051429 0.724111 0.182965 0.087 Uiso 1 1 calc R U . . .
H13B H -0.009755 0.699156 0.241455 0.087 Uiso 1 1 calc R U . . .
H13C H 0.091622 0.641611 0.227376 0.087 Uiso 1 1 calc R U . . .
C14 C 0.1175(3) 0.8978(3) 0.2698(2) 0.0537(10) Uani 1 1 d . U . . .
H14A H 0.103220 0.915025 0.226250 0.081 Uiso 1 1 calc R U . . .
H14B H 0.178791 0.954229 0.297592 0.081 Uiso 1 1 calc R U . . .
H14C H 0.043740 0.889860 0.285287 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4352(3) 0.6636(3) 0.43938(14) 0.0344(7) Uani 1 1 d . U . . .
H15 H 0.487935 0.681084 0.408968 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5070(4) 0.7124(3) 0.50656(17) 0.0517(10) Uani 1 1 d . U . . .
H16A H 0.578262 0.684283 0.516278 0.077 Uiso 1 1 calc R U . . .
H16B H 0.458214 0.695193 0.537701 0.077 Uiso 1 1 calc R U . . .
H16C H 0.530360 0.788710 0.508584 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4019(3) 0.5445(3) 0.43485(16) 0.0444(9) Uani 1 1 d . U . . .
H17A H 0.354855 0.514122 0.392060 0.067 Uiso 1 1 calc R U . . .
H17B H 0.355069 0.524894 0.466502 0.067 Uiso 1 1 calc R U . . .
H17C H 0.474317 0.517763 0.443070 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4668(2) 0.8289(2) 0.31982(13) 0.0220(6) Uani 1 1 d . U . . .
C19 C 0.5470(2) 0.8315(2) 0.27954(13) 0.0243(6) Uani 1 1 d . U . . .
H19 H 0.600399 0.897625 0.283166 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5624(2) 0.7537(2) 0.23482(13) 0.0222(6) Uani 1 1 d . U . . .
C21 C 0.4873(3) 0.9374(2) 0.36327(15) 0.0288(6) Uani 1 1 d . U . . .
C22 C 0.4061(3) 0.9497(2) 0.41041(17) 0.0380(8) Uani 1 1 d . U . . .
H22A H 0.323380 0.935680 0.386837 0.057 Uiso 1 1 calc R U . . .
H22B H 0.429561 1.021392 0.433317 0.057 Uiso 1 1 calc R U . . .
H22C H 0.413972 0.899862 0.440983 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6141(3) 0.9625(2) 0.40496(15) 0.0339(7) Uani 1 1 d . U . . .
H23A H 0.671402 0.962404 0.377597 0.051 Uiso 1 1 calc R U . . .
H23B H 0.621093 0.909349 0.433368 0.051 Uiso 1 1 calc R U . . .
H23C H 0.630515 1.031790 0.430450 0.051 Uiso 1 1 calc R U . . .
C24 C 0.4738(3) 1.0218(2) 0.31961(17) 0.0393(8) Uani 1 1 d . U . . .
H24A H 0.536011 1.028650 0.295039 0.059 Uiso 1 1 calc R U . . .
H24B H 0.481169 1.089124 0.345620 0.059 Uiso 1 1 calc R U . . .
H24C H 0.395638 1.001489 0.290363 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6613(3) 0.7949(2) 0.19829(14) 0.0287(6) Uani 1 1 d . U . . .
C26 C 0.6208(3) 0.8794(3) 0.16059(17) 0.0396(8) Uani 1 1 d . U . . .
H26A H 0.679382 0.905235 0.135853 0.059 Uiso 1 1 calc R U . . .
H26B H 0.613513 0.937721 0.190292 0.059 Uiso 1 1 calc R U . . .
H26C H 0.543601 0.849043 0.131627 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7785(3) 0.8440(3) 0.24617(16) 0.0424(8) Uani 1 1 d . U . . .
H27A H 0.840651 0.867928 0.223140 0.064 Uiso 1 1 calc R U . . .
H27B H 0.801320 0.791586 0.272342 0.064 Uiso 1 1 calc R U . . .
H27C H 0.768499 0.903795 0.273653 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6921(3) 0.7162(3) 0.15064(16) 0.0383(8) Uani 1 1 d . U . . .
H28A H 0.620022 0.680376 0.118963 0.057 Uiso 1 1 calc R U . . .
H28B H 0.725450 0.664436 0.173408 0.057 Uiso 1 1 calc R U . . .
H28C H 0.750523 0.753522 0.129143 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5090(2) 0.5698(2) 0.18508(13) 0.0240(6) Uani 1 1 d . U . . .
C30 C 0.5906(3) 0.5111(2) 0.20913(14) 0.0282(6) Uani 1 1 d . U . . .
C31 C 0.5971(3) 0.4219(3) 0.17087(15) 0.0356(7) Uani 1 1 d . U . . .
H31 H 0.651389 0.381278 0.186518 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5253(3) 0.3917(3) 0.11027(16) 0.0416(8) Uani 1 1 d . U . . .
H32 H 0.531116 0.331181 0.084379 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4456(3) 0.4496(3) 0.08781(15) 0.0387(8) Uani 1 1 d . U . . .
H33 H 0.396449 0.428069 0.046306 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4349(3) 0.5393(2) 0.12426(14) 0.0298(7) Uani 1 1 d . U . . .
C35 C 0.6721(3) 0.5438(2) 0.27519(14) 0.0305(7) Uani 1 1 d . U . . .
H35 H 0.679345 0.620541 0.287461 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6182(3) 0.4864(3) 0.32386(16) 0.0433(8) Uani 1 1 d . U . . .
H36A H 0.539160 0.499620 0.323294 0.065 Uiso 1 1 calc R U . . .
H36B H 0.669177 0.511465 0.366381 0.065 Uiso 1 1 calc R U . . .
H36C H 0.611300 0.410909 0.313362 0.065 Uiso 1 1 calc R U . . .
C37 C 0.7975(3) 0.5267(3) 0.27721(18) 0.0405(8) Uani 1 1 d . U . . .
H37A H 0.794871 0.451401 0.273176 0.061 Uiso 1 1 calc R U . . .
H37B H 0.850113 0.561819 0.317795 0.061 Uiso 1 1 calc R U . . .
H37C H 0.827596 0.555980 0.241943 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3460(3) 0.6010(3) 0.09767(14) 0.0358(7) Uani 1 1 d . U . . .
H38 H 0.353067 0.662753 0.130230 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2189(3) 0.5344(4) 0.0850(2) 0.0646(13) Uani 1 1 d . U . . .
H39A H 0.162518 0.579046 0.075234 0.097 Uiso 1 1 calc R U . . .
H39B H 0.206320 0.502103 0.122845 0.097 Uiso 1 1 calc R U . . .
H39C H 0.206353 0.479396 0.048728 0.097 Uiso 1 1 calc R U . . .
C40 C 0.3673(3) 0.6419(3) 0.03599(17) 0.0486(9) Uani 1 1 d . U . . .
H40A H 0.356520 0.582464 0.002673 0.073 Uiso 1 1 calc R U . . .
H40B H 0.448423 0.684748 0.043367 0.073 Uiso 1 1 calc R U . . .
H40C H 0.310522 0.684644 0.022418 0.073 Uiso 1 1 calc R U . . .
C41 C -0.0599(2) 0.2485(2) 0.12904(13) 0.0250(6) Uani 1 1 d . U . . .
C42 C -0.0321(3) 0.1557(2) 0.10529(15) 0.0332(7) Uani 1 1 d . U . . .
C43 C 0.0045(3) 0.1510(3) 0.04818(17) 0.0439(8) Uani 1 1 d . U . . .
H43 H 0.024107 0.088550 0.032093 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0133(3) 0.2349(3) 0.01375(16) 0.0445(8) Uani 1 1 d . U . . .
C45 C -0.0177(3) 0.3251(3) 0.03763(14) 0.0358(7) Uani 1 1 d . U . . .
H45 H -0.014484 0.382142 0.013738 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0530(2) 0.3344(2) 0.09499(13) 0.0269(6) Uani 1 1 d . U . . .
C47 C -0.0414(3) 0.0620(3) 0.14077(18) 0.0443(8) Uani 1 1 d . U . . .
H47A H -0.124745 0.024143 0.133019 0.067 Uiso 1 1 calc R U . . .
H47B H -0.011137 0.085823 0.186532 0.067 Uiso 1 1 calc R U . . .
H47C H 0.005602 0.015291 0.125799 0.067 Uiso 1 1 calc R U . . .
C48 C 0.0583(5) 0.2309(4) -0.0475(2) 0.0730(14) Uani 1 1 d . U . . .
H48A H 0.096985 0.172031 -0.051052 0.110 Uiso 1 1 calc R U . . .
H48B H 0.115693 0.296635 -0.047045 0.110 Uiso 1 1 calc R U . . .
H48C H -0.008606 0.221538 -0.084045 0.110 Uiso 1 1 calc R U . . .
C49 C -0.0829(3) 0.4340(2) 0.12045(16) 0.0347(7) Uani 1 1 d . U . . .
H49A H -0.068860 0.486356 0.091811 0.052 Uiso 1 1 calc R U . . .
H49B H -0.032578 0.461003 0.162961 0.052 Uiso 1 1 calc R U . . .
H49C H -0.166558 0.419462 0.123155 0.052 Uiso 1 1 calc R U . . .
C50 C -0.1978(2) 0.2261(2) 0.19647(13) 0.0252(6) Uani 1 1 d . U . . .
C51 C -0.2327(3) 0.2263(2) 0.25504(14) 0.0280(6) Uani 1 1 d . U . . .
H51 H -0.316012 0.211296 0.252233 0.034 Uiso 1 1 calc R U . . .
C52 C -0.1626(3) 0.2454(2) 0.31683(14) 0.0273(6) Uani 1 1 d . U . . .
C53 C -0.2950(3) 0.1842(2) 0.13674(14) 0.0308(7) Uani 1 1 d . U . . .
H53A H -0.291173 0.235281 0.106626 0.046 Uiso 1 1 calc R U . . .
H53B H -0.372751 0.172563 0.148120 0.046 Uiso 1 1 calc R U . . .
H53C H -0.283760 0.117830 0.116972 0.046 Uiso 1 1 calc R U . . .
C54 C -0.2273(3) 0.2347(3) 0.37065(15) 0.0344(7) Uani 1 1 d . U . . .
H54A H -0.313161 0.220707 0.353367 0.052 Uiso 1 1 calc R U . . .
H54B H -0.202181 0.299939 0.400760 0.052 Uiso 1 1 calc R U . . .
H54C H -0.208683 0.176553 0.392710 0.052 Uiso 1 1 calc R U . . .
C55 C 0.0171(2) 0.2677(2) 0.39438(13) 0.0247(6) Uani 1 1 d . U . . .
C56 C 0.0338(3) 0.1712(2) 0.41171(14) 0.0297(7) Uani 1 1 d . U . . .
C57 C 0.0987(3) 0.1678(2) 0.47224(15) 0.0325(7) Uani 1 1 d . U . . .
H57 H 0.110238 0.102293 0.483839 0.039 Uiso 1 1 calc R U . . .
C58 C 0.1469(3) 0.2581(2) 0.51611(14) 0.0299(7) Uani 1 1 d . U . . .
C59 C 0.1293(2) 0.3529(2) 0.49766(14) 0.0287(6) Uani 1 1 d . U . . .
H59 H 0.162876 0.415214 0.527123 0.034 Uiso 1 1 calc R U . . .
C60 C 0.0650(2) 0.3603(2) 0.43806(14) 0.0252(6) Uani 1 1 d . U . . .
C61 C -0.0177(4) 0.0716(3) 0.36474(16) 0.0442(9) Uani 1 1 d . U . . .
H61A H -0.104637 0.058099 0.355383 0.066 Uiso 1 1 calc R U . . .
H61B H 0.007761 0.012614 0.383163 0.066 Uiso 1 1 calc R U . . .
H61C H 0.010392 0.079648 0.325280 0.066 Uiso 1 1 calc R U . . .
C62 C 0.2130(3) 0.2519(3) 0.58247(16) 0.0427(8) Uani 1 1 d . U . . .
H62A H 0.202249 0.178345 0.589332 0.064 Uiso 1 1 calc R U . . .
H62B H 0.181806 0.290489 0.613919 0.064 Uiso 1 1 calc R U . . .
H62C H 0.297733 0.282970 0.587167 0.064 Uiso 1 1 calc R U . . .
C63 C 0.0431(3) 0.4640(2) 0.42072(15) 0.0340(7) Uani 1 1 d . U . . .
H63A H 0.086291 0.485209 0.387901 0.051 Uiso 1 1 calc R U . . .
H63B H 0.070831 0.517293 0.458633 0.051 Uiso 1 1 calc R U . . .
H63C H -0.042175 0.456847 0.404368 0.051 Uiso 1 1 calc R U . . .
O4A O 0.2642(6) 0.0429(6) 0.0924(4) 0.050(2) Uani 0.442(9) 1 d D U P A 1
C64A C 0.323(2) 0.1649(14) 0.0212(11) 0.139(8) Uani 0.442(9) 1 d D U P A 1
H64A H 0.391364 0.194712 0.003791 0.208 Uiso 0.442(9) 1 calc R U P A 1
H64B H 0.329540 0.204230 0.063175 0.208 Uiso 0.442(9) 1 calc R U P A 1
H64C H 0.249583 0.169440 -0.007525 0.208 Uiso 0.442(9) 1 calc R U P A 1
C65A C 0.3213(16) 0.0592(13) 0.0274(8) 0.110(5) Uani 0.442(9) 1 d D U P A 1
H65A H 0.402342 0.046302 0.033992 0.132 Uiso 0.442(9) 1 calc R U P A 1
H65B H 0.270266 0.011878 -0.010627 0.132 Uiso 0.442(9) 1 calc R U P A 1
C66A C 0.3492(11) -0.0207(11) 0.1146(7) 0.070(3) Uani 0.442(9) 1 d D U P A 1
H66A H 0.409390 0.018090 0.152518 0.084 Uiso 0.442(9) 1 calc R U P A 1
H66B H 0.390358 -0.038647 0.080665 0.084 Uiso 0.442(9) 1 calc R U P A 1
C67A C 0.277(2) -0.1174(17) 0.1309(14) 0.102(9) Uani 0.442(9) 1 d D U P A 1
H67A H 0.221151 -0.156615 0.092390 0.152 Uiso 0.442(9) 1 calc R U P A 1
H67B H 0.233529 -0.097934 0.162629 0.152 Uiso 0.442(9) 1 calc R U P A 1
H67C H 0.330207 -0.161144 0.148337 0.152 Uiso 0.442(9) 1 calc R U P A 1
O4B O 0.3128(11) 0.0223(8) 0.0838(6) 0.120(3) Uani 0.558(9) 1 d D U P A 2
C64B C 0.3630(14) 0.1088(10) 0.0121(4) 0.097(5) Uani 0.558(9) 1 d D U P A 2
H64D H 0.298275 0.059271 -0.018464 0.146 Uiso 0.558(9) 1 calc R U P A 2
H64E H 0.431582 0.077141 0.021822 0.146 Uiso 0.558(9) 1 calc R U P A 2
H64F H 0.385733 0.173117 -0.006404 0.146 Uiso 0.558(9) 1 calc R U P A 2
C65B C 0.3221(6) 0.1351(6) 0.0728(3) 0.050(2) Uani 0.558(9) 1 d D U P A 2
H65C H 0.382794 0.186173 0.105619 0.060 Uiso 0.558(9) 1 calc R U P A 2
H65D H 0.245048 0.155961 0.065645 0.060 Uiso 0.558(9) 1 calc R U P A 2
C66B C 0.2998(11) -0.0748(10) 0.0741(7) 0.104(4) Uani 0.558(9) 1 d D U P A 2
H66C H 0.371446 -0.092054 0.062271 0.125 Uiso 0.558(9) 1 calc R U P A 2
H66D H 0.230779 -0.105719 0.038546 0.125 Uiso 0.558(9) 1 calc R U P A 2
C67B C 0.2805(15) -0.1195(17) 0.1335(10) 0.094(7) Uani 0.558(9) 1 d D U P A 2
H67D H 0.231452 -0.191158 0.122003 0.141 Uiso 0.558(9) 1 calc R U P A 2
H67E H 0.240046 -0.076003 0.156927 0.141 Uiso 0.558(9) 1 calc R U P A 2
H67F H 0.357348 -0.120498 0.160346 0.141 Uiso 0.558(9) 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 0.0033 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'
Mg Mg 0.0486 0.0363 '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'
Ni Ni 0.3393 1.1124 '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'
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
O2 Mg1 O3 103.18(10) . . ?
O2 Mg1 N3 117.00(10) . . ?
O3 Mg1 N3 108.90(11) . . ?
O2 Mg1 N4 125.20(10) . . ?
O3 Mg1 N4 109.12(10) . . ?
N3 Mg1 N4 92.79(10) . . ?
C1 Ni1 N1 117.24(11) . . ?
C1 Ni1 N2 144.59(11) . . ?
N1 Ni1 N2 98.08(9) . . ?
C1 Ni1 O1 39.33(11) . . ?
N1 Ni1 O1 156.48(9) . . ?
N2 Ni1 O1 105.43(9) . . ?
C1 O1 Ni1 66.67(15) . . ?
C1 O2 Mg1 131.9(2) . . ?
C2 O3 C5 107.1(2) . . ?
C2 O3 Mg1 121.3(2) . . ?
C5 O3 Mg1 124.5(2) . . ?
C18 N1 C6 122.3(2) . . ?
C18 N1 Ni1 124.28(19) . . ?
C6 N1 Ni1 113.37(16) . . ?
C20 N2 C29 125.0(2) . . ?
C20 N2 Ni1 124.29(19) . . ?
C29 N2 Ni1 110.66(17) . . ?
C52 N3 C55 118.1(2) . . ?
C52 N3 Mg1 122.77(19) . . ?
C55 N3 Mg1 119.18(18) . . ?
C50 N4 C41 118.6(2) . . ?
C50 N4 Mg1 124.18(19) . . ?
C41 N4 Mg1 117.16(18) . . ?
O2 C1 O1 129.3(3) . . ?
O2 C1 Ni1 156.7(2) . . ?
O1 C1 Ni1 74.00(15) . . ?
C3 C2 O3 104.1(3) . . ?
C3 C2 H2A 110.9 . . ?
O3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
O3 C2 H2B 110.9 . . ?
H2A C2 H2B 109.0 . . ?
C2 C3 C4 103.7(3) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 105.2(3) . . ?
C5 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O3 C5 C4 105.6(3) . . ?
O3 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
O3 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C11 121.6(3) . . ?
C7 C6 N1 119.4(3) . . ?
C11 C6 N1 119.0(2) . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C12 121.8(3) . . ?
C8 C7 C12 120.5(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C15 120.2(3) . . ?
C6 C11 C15 121.9(3) . . ?
C7 C12 C14 113.5(3) . . ?
C7 C12 C13 110.4(3) . . ?
C14 C12 C13 110.0(3) . . ?
C7 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 110.1(3) . . ?
C11 C15 C16 114.0(3) . . ?
C17 C15 C16 110.1(3) . . ?
C11 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C19 121.4(2) . . ?
N1 C18 C21 126.5(2) . . ?
C19 C18 C21 112.1(2) . . ?
C18 C19 C20 131.4(3) . . ?
C18 C19 H19 114.3 . . ?
C20 C19 H19 114.3 . . ?
N2 C20 C19 120.4(2) . . ?
N2 C20 C25 126.5(2) . . ?
C19 C20 C25 113.1(2) . . ?
C24 C21 C23 110.2(2) . . ?
C24 C21 C22 105.7(3) . . ?
C23 C21 C22 105.1(3) . . ?
C24 C21 C18 108.2(2) . . ?
C23 C21 C18 108.1(2) . . ?
C22 C21 C18 119.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 105.2(3) . . ?
C27 C25 C26 109.4(3) . . ?
C28 C25 C26 106.7(3) . . ?
C27 C25 C20 109.7(2) . . ?
C28 C25 C20 118.4(2) . . ?
C26 C25 C20 107.3(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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 121.1(3) . . ?
C34 C29 N2 119.6(3) . . ?
C30 C29 N2 119.1(2) . . ?
C31 C30 C29 118.5(3) . . ?
C31 C30 C35 119.9(3) . . ?
C29 C30 C35 121.6(3) . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.8(3) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 117.9(3) . . ?
C33 C34 C38 120.2(3) . . ?
C29 C34 C38 121.9(3) . . ?
C36 C35 C30 110.5(3) . . ?
C36 C35 C37 109.9(3) . . ?
C30 C35 C37 112.9(3) . . ?
C36 C35 H35 107.7 . . ?
C30 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 113.0(3) . . ?
C34 C38 C39 110.9(3) . . ?
C40 C38 C39 108.5(3) . . ?
C34 C38 H38 108.1 . . ?
C40 C38 H38 108.1 . . ?
C39 C38 H38 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.8(3) . . ?
C42 C41 N4 119.7(3) . . ?
C46 C41 N4 119.3(3) . . ?
C43 C42 C41 118.7(3) . . ?
C43 C42 C47 120.0(3) . . ?
C41 C42 C47 121.3(3) . . ?
C42 C43 C44 121.9(3) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 118.2(3) . . ?
C43 C44 C48 121.6(4) . . ?
C45 C44 C48 120.2(4) . . ?
C46 C45 C44 122.2(3) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C41 118.2(3) . . ?
C45 C46 C49 121.0(3) . . ?
C41 C46 C49 120.8(3) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N4 C50 C51 123.6(3) . . ?
N4 C50 C53 119.6(3) . . ?
C51 C50 C53 116.8(3) . . ?
C52 C51 C50 129.4(3) . . ?
C52 C51 H51 115.3 . . ?
C50 C51 H51 115.3 . . ?
N3 C52 C51 124.3(3) . . ?
N3 C52 C54 118.9(3) . . ?
C51 C52 C54 116.8(3) . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 120.2(3) . . ?
C56 C55 N3 119.4(2) . . ?
C60 C55 N3 120.3(3) . . ?
C57 C56 C55 119.4(3) . . ?
C57 C56 C61 120.5(3) . . ?
C55 C56 C61 120.1(3) . . ?
C58 C57 C56 121.5(3) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C57 C58 C59 118.0(3) . . ?
C57 C58 C62 120.6(3) . . ?
C59 C58 C62 121.5(3) . . ?
C60 C59 C58 122.7(3) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 C55 118.2(3) . . ?
C59 C60 C63 121.3(3) . . ?
C55 C60 C63 120.5(3) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66A O4A C65A 90.5(8) . . ?
C65A C64A H64A 109.5 . . ?
C65A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C65A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C64A C65A O4A 102.7(14) . . ?
C64A C65A H65A 111.2 . . ?
O4A C65A H65A 111.2 . . ?
C64A C65A H65B 111.2 . . ?
O4A C65A H65B 111.2 . . ?
H65A C65A H65B 109.1 . . ?
O4A C66A C67A 105.9(14) . . ?
O4A C66A H66A 110.6 . . ?
C67A C66A H66A 110.6 . . ?
O4A C66A H66B 110.6 . . ?
C67A C66A H66B 110.6 . . ?
H66A C66A H66B 108.7 . . ?
C66A C67A H67A 109.5 . . ?
C66A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C66A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C66B O4B C65B 161.7(12) . . ?
C65B C64B H64D 109.5 . . ?
C65B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C65B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
O4B C65B C64B 88.6(8) . . ?
O4B C65B H65C 113.9 . . ?
C64B C65B H65C 113.9 . . ?
O4B C65B H65D 113.9 . . ?
C64B C65B H65D 113.9 . . ?
H65C C65B H65D 111.1 . . ?
O4B C66B C67B 109.2(15) . . ?
O4B C66B H66C 109.8 . . ?
C67B C66B H66C 109.8 . . ?
O4B C66B H66D 109.8 . . ?
C67B C66B H66D 109.8 . . ?
H66C C66B H66D 108.3 . . ?
C66B C67B H67D 109.5 . . ?
C66B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C66B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O2 1.974(2) . ?
Mg1 O3 2.022(2) . ?
Mg1 N3 2.027(2) . ?
Mg1 N4 2.037(2) . ?
Ni1 C1 1.838(3) . ?
Ni1 N1 1.875(2) . ?
Ni1 N2 1.913(2) . ?
Ni1 O1 1.925(2) . ?
O1 C1 1.269(3) . ?
O2 C1 1.237(3) . ?
O3 C2 1.466(4) . ?
O3 C5 1.468(4) . ?
N1 C18 1.333(3) . ?
N1 C6 1.439(3) . ?
N2 C20 1.326(3) . ?
N2 C29 1.437(3) . ?
N3 C52 1.341(4) . ?
N3 C55 1.432(4) . ?
N4 C50 1.328(4) . ?
N4 C41 1.437(4) . ?
C2 C3 1.464(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.512(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.395(4) . ?
C6 C11 1.402(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.521(5) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.515(5) . ?
C12 C14 1.523(5) . ?
C12 C13 1.523(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.525(5) . ?
C15 C16 1.535(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.401(4) . ?
C18 C21 1.578(4) . ?
C19 C20 1.402(4) . ?
C19 H19 0.9500 . ?
C20 C25 1.567(4) . ?
C21 C24 1.539(4) . ?
C21 C23 1.541(4) . ?
C21 C22 1.545(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.532(4) . ?
C25 C28 1.535(4) . ?
C25 C26 1.540(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C34 1.400(4) . ?
C29 C30 1.408(4) . ?
C30 C31 1.393(4) . ?
C30 C35 1.525(4) . ?
C31 C32 1.386(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(4) . ?
C33 H33 0.9500 . ?
C34 C38 1.515(4) . ?
C35 C36 1.516(5) . ?
C35 C37 1.533(4) . ?
C35 H35 1.0000 . ?
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 C40 1.530(5) . ?
C38 C39 1.531(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.403(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.384(5) . ?
C42 C47 1.509(5) . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.394(5) . ?
C44 C48 1.519(5) . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 C49 1.507(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.404(4) . ?
C50 C53 1.521(4) . ?
C51 C52 1.397(4) . ?
C51 H51 0.9500 . ?
C52 C54 1.512(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.400(4) . ?
C55 C60 1.408(4) . ?
C56 C57 1.391(4) . ?
C56 C61 1.514(4) . ?
C57 C58 1.388(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.388(4) . ?
C58 C62 1.512(4) . ?
C59 C60 1.386(4) . ?
C59 H59 0.9500 . ?
C60 C63 1.508(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O4A C66A 1.473(12) . ?
O4A C65A 1.684(14) . ?
C64A C65A 1.407(16) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9900 . ?
C65A H65B 0.9900 . ?
C66A C67A 1.489(17) . ?
C66A H66A 0.9900 . ?
C66A H66B 0.9900 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
O4B C66B 1.247(14) . ?
O4B C65B 1.511(10) . ?
C64B C65B 1.517(11) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B C67B 1.499(15) . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
