#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:00:15 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568943.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_1568943
loop_
_publ_author_name
'Yuvaraj, K.'
'Mullins, Jeremy C.'
'Rajeshkumar, Thayalan'
'Douair, Iskander'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Molybdenum carbonyl assisted reductive tetramerization of CO by activated
 magnesium(i) compounds: squarate dianion vs. metallo-ketene
 formation.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5188
_journal_page_last               5195
_journal_paper_doi               10.1039/d3sc01487h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C81 H102 Mg2 Mo N6 O9'
_chemical_formula_weight         1448.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.04(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.040(3)
_cell_length_b                   48.660(10)
_cell_length_c                   13.390(3)
_cell_measurement_reflns_used    15187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.92
_cell_volume                     7819(3)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CifTAB
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            542177
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.918
_diffrn_source                   'Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         15187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+3.6312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11800
_reflns_number_total             15187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01487h2.cif
_cod_data_source_block           Cj1565
_cod_depositor_comments
'Adding full bibliography for 1568937--1568943.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568943
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.64233(2) 0.62090(2) 0.60346(2) 0.04732(8) Uani 1 1 d . . . . .
Mg1 Mg 0.11293(7) 0.58663(2) 0.24147(6) 0.04134(18) Uani 1 1 d . . . . .
O1 O 0.23724(14) 0.61095(3) 0.32763(13) 0.0459(4) Uani 1 1 d . . . . .
N1 N -0.04506(18) 0.63188(4) 0.08024(16) 0.0466(5) Uani 1 1 d . . . . .
C1 C 0.2603(2) 0.63492(5) 0.36231(19) 0.0432(5) Uani 1 1 d . . . . .
Mg2 Mg 0.26672(7) 0.69023(2) 0.40539(6) 0.04269(19) Uani 1 1 d . . . . .
O2 O 0.19724(14) 0.65550(3) 0.33159(13) 0.0456(4) Uani 1 1 d . . . . .
N2 N -0.13073(18) 0.61699(4) 0.17523(17) 0.0482(5) Uani 1 1 d . . . . .
C2 C 0.3778(2) 0.64047(5) 0.44989(19) 0.0427(5) Uani 1 1 d . . . . .
O3 O 0.39587(14) 0.66558(3) 0.47784(13) 0.0452(4) Uani 1 1 d . . . . .
N3 N 0.11307(17) 0.55350(4) 0.33519(15) 0.0430(4) Uani 1 1 d . . . . .
C3 C 0.4534(2) 0.61927(5) 0.4914(2) 0.0463(6) Uani 1 1 d . . . . .
O4 O 0.41765(17) 0.57008(4) 0.44386(18) 0.0712(6) Uani 1 1 d . . . . .
N4 N 0.17362(17) 0.56454(4) 0.14639(15) 0.0415(4) Uani 1 1 d . . . . .
C4 C 0.4268(2) 0.59347(6) 0.4606(2) 0.0534(6) Uani 1 1 d . . . . .
O5 O 0.6080(2) 0.61150(5) 0.82411(18) 0.0702(6) Uani 1 1 d . . . . .
N5 N 0.21610(17) 0.71332(4) 0.50382(16) 0.0438(5) Uani 1 1 d . . . . .
C5 C 0.6162(2) 0.61508(6) 0.7435(2) 0.0547(7) Uani 1 1 d . . . . .
O6 O 0.62650(18) 0.68577(4) 0.62987(18) 0.0690(6) Uani 1 1 d . . . . .
N6 N 0.27730(17) 0.72210(4) 0.31301(16) 0.0431(4) Uani 1 1 d . . . . .
C6 C 0.6260(2) 0.66268(6) 0.6155(2) 0.0536(6) Uani 1 1 d . . . . .
O7 O 0.6894(2) 0.62698(5) 0.3889(2) 0.0802(7) Uani 1 1 d . . . . .
C7 C 0.6712(2) 0.62512(6) 0.4653(3) 0.0582(7) Uani 1 1 d . . . . .
O8 O 0.68409(18) 0.55660(4) 0.60173(18) 0.0677(5) Uani 1 1 d . . . . .
C8 C 0.6672(2) 0.57981(6) 0.6006(2) 0.0541(6) Uani 1 1 d . . . . .
O9 O 0.89565(18) 0.63229(5) 0.73589(19) 0.0756(6) Uani 1 1 d . . . . .
C9 C 0.8022(2) 0.62714(6) 0.6878(2) 0.0573(7) Uani 1 1 d . . . . .
C10 C -0.0329(2) 0.61419(5) 0.1631(2) 0.0453(6) Uani 1 1 d . . . . .
C11 C -0.1581(3) 0.60347(6) 0.2595(2) 0.0594(7) Uani 1 1 d . . . . .
H11A H -0.098514 0.590596 0.299937 0.089 Uiso 1 1 calc R U . . .
H11B H -0.228462 0.593439 0.225603 0.089 Uiso 1 1 calc R U . . .
H11C H -0.165612 0.617350 0.309235 0.089 Uiso 1 1 calc R U . . .
C12 C -0.3151(2) 0.64227(7) 0.0987(3) 0.0670(8) Uani 1 1 d . . . . .
H12A H -0.348151 0.656920 0.045531 0.100 Uiso 1 1 calc R U . . .
H12B H -0.308930 0.648425 0.170460 0.100 Uiso 1 1 calc R U . . .
H12C H -0.362414 0.625879 0.077457 0.100 Uiso 1 1 calc R U . . .
C13 C -0.2022(2) 0.63554(5) 0.1025(2) 0.0510(6) Uani 1 1 d . . . . .
C14 C -0.1479(2) 0.64495(5) 0.0413(2) 0.0500(6) Uani 1 1 d . . . . .
C15 C -0.1826(2) 0.66460(6) -0.0506(2) 0.0585(7) Uani 1 1 d . . . . .
H15A H -0.259497 0.670452 -0.067710 0.088 Uiso 1 1 calc R U . . .
H15B H -0.177760 0.655666 -0.114220 0.088 Uiso 1 1 calc R U . . .
H15C H -0.133316 0.680661 -0.030592 0.088 Uiso 1 1 calc R U . . .
C16 C 0.0410(2) 0.63735(5) 0.0385(2) 0.0517(6) Uani 1 1 d . . . . .
H16A H 0.108688 0.627113 0.081380 0.078 Uiso 1 1 calc R U . . .
H16B H 0.057591 0.657070 0.043589 0.078 Uiso 1 1 calc R U . . .
H16C H 0.014470 0.631548 -0.037565 0.078 Uiso 1 1 calc R U . . .
C17 C 0.1962(2) 0.51076(5) 0.4314(2) 0.0512(6) Uani 1 1 d . . . . .
H17A H 0.218773 0.520133 0.501530 0.077 Uiso 1 1 calc R U . . .
H17B H 0.254702 0.497872 0.433351 0.077 Uiso 1 1 calc R U . . .
H17C H 0.126743 0.500664 0.416693 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1781(2) 0.53178(5) 0.34266(19) 0.0438(5) Uani 1 1 d . . . . .
C19 C 0.2316(2) 0.52643(5) 0.27242(19) 0.0440(5) Uani 1 1 d . . . . .
H19 H 0.281290 0.511228 0.291968 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2228(2) 0.54023(5) 0.17692(19) 0.0427(5) Uani 1 1 d . . . . .
C21 C 0.2712(2) 0.52548(5) 0.1061(2) 0.0497(6) Uani 1 1 d . . . . .
H21A H 0.211812 0.521646 0.035158 0.074 Uiso 1 1 calc R U . . .
H21B H 0.305047 0.508155 0.140687 0.074 Uiso 1 1 calc R U . . .
H21C H 0.328070 0.537072 0.096396 0.074 Uiso 1 1 calc R U . . .
C22 C 0.0451(2) 0.55350(5) 0.3979(2) 0.0467(6) Uani 1 1 d . . . . .
C23 C -0.0532(2) 0.53768(5) 0.3623(2) 0.0498(6) Uani 1 1 d . . . . .
C24 C -0.1250(2) 0.54044(6) 0.4160(2) 0.0565(7) Uani 1 1 d . . . . .
H24 H -0.191853 0.530017 0.392518 0.068 Uiso 1 1 calc R U . . .
C25 C -0.1001(3) 0.55826(6) 0.5037(2) 0.0601(7) Uani 1 1 d . . . . .
H25 H -0.150549 0.560244 0.538603 0.072 Uiso 1 1 calc R U . . .
C26 C -0.0023(2) 0.57298(6) 0.5397(2) 0.0559(7) Uani 1 1 d . . . . .
H26 H 0.014545 0.584858 0.600341 0.067 Uiso 1 1 calc R U . . .
C27 C 0.0727(2) 0.57083(5) 0.4888(2) 0.0482(6) Uani 1 1 d . . . . .
C28 C -0.0849(2) 0.51878(5) 0.2640(2) 0.0528(6) Uani 1 1 d . . . . .
H28 H -0.015762 0.515158 0.250671 0.063 Uiso 1 1 calc R U . . .
C29 C -0.1689(3) 0.53284(6) 0.1623(2) 0.0609(7) Uani 1 1 d . . . . .
H29A H -0.236893 0.537185 0.173820 0.091 Uiso 1 1 calc R U . . .
H29B H -0.187188 0.520479 0.099952 0.091 Uiso 1 1 calc R U . . .
H29C H -0.136425 0.549823 0.148330 0.091 Uiso 1 1 calc R U . . .
C30 C -0.1298(3) 0.49085(6) 0.2830(3) 0.0637(8) Uani 1 1 d . . . . .
H30A H -0.077139 0.482770 0.350732 0.095 Uiso 1 1 calc R U . . .
H30B H -0.138638 0.478495 0.222386 0.095 Uiso 1 1 calc R U . . .
H30C H -0.202067 0.493510 0.288077 0.095 Uiso 1 1 calc R U . . .
C31 C 0.1808(2) 0.58693(5) 0.5327(2) 0.0511(6) Uani 1 1 d . . . . .
H31 H 0.217767 0.584714 0.480371 0.061 Uiso 1 1 calc R U . . .
C32 C 0.2603(3) 0.57557(6) 0.6427(2) 0.0626(7) Uani 1 1 d . . . . .
H32A H 0.223960 0.576211 0.694346 0.094 Uiso 1 1 calc R U . . .
H32B H 0.328294 0.586734 0.670240 0.094 Uiso 1 1 calc R U . . .
H32C H 0.279594 0.556513 0.633855 0.094 Uiso 1 1 calc R U . . .
C33 C 0.1601(3) 0.61776(6) 0.5411(2) 0.0592(7) Uani 1 1 d . . . . .
H33A H 0.110258 0.624694 0.469892 0.089 Uiso 1 1 calc R U . . .
H33B H 0.231185 0.627649 0.565219 0.089 Uiso 1 1 calc R U . . .
H33C H 0.125723 0.620614 0.593567 0.089 Uiso 1 1 calc R U . . .
C34 C 0.1659(2) 0.57564(5) 0.04396(19) 0.0440(5) Uani 1 1 d . . . . .
C35 C 0.2516(2) 0.59268(5) 0.0399(2) 0.0487(6) Uani 1 1 d . . . . .
C36 C 0.2374(2) 0.60460(6) -0.0592(2) 0.0551(6) Uani 1 1 d . . . . .
H36 H 0.293903 0.616308 -0.063402 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1430(3) 0.59980(6) -0.1516(2) 0.0583(7) Uani 1 1 d . . . . .
H37 H 0.135212 0.608074 -0.218456 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0602(3) 0.58296(5) -0.1465(2) 0.0541(7) Uani 1 1 d . . . . .
H38 H -0.004106 0.579595 -0.210535 0.065 Uiso 1 1 calc R U . . .
C39 C 0.0687(2) 0.57076(5) -0.0494(2) 0.0477(6) Uani 1 1 d . . . . .
C40 C 0.3568(2) 0.59894(6) 0.1395(2) 0.0551(6) Uani 1 1 d . . . . .
H40 H 0.349683 0.589793 0.203407 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4611(3) 0.58747(7) 0.1280(3) 0.0749(9) Uani 1 1 d . . . . .
H41A H 0.455042 0.567438 0.120364 0.112 Uiso 1 1 calc R U . . .
H41B H 0.527191 0.592207 0.192595 0.112 Uiso 1 1 calc R U . . .
H41C H 0.467863 0.595433 0.063588 0.112 Uiso 1 1 calc R U . . .
C42 C 0.3721(3) 0.62968(6) 0.1632(2) 0.0623(7) Uani 1 1 d . . . . .
H42A H 0.433929 0.632614 0.233313 0.093 Uiso 1 1 calc R U . . .
H42B H 0.303535 0.637357 0.165405 0.093 Uiso 1 1 calc R U . . .
H42C H 0.388585 0.638812 0.105914 0.093 Uiso 1 1 calc R U . . .
C43 C -0.0261(2) 0.55288(5) -0.0477(2) 0.0517(6) Uani 1 1 d . . . . .
H43 H -0.006810 0.546784 0.028887 0.062 Uiso 1 1 calc R U . . .
C44 C -0.1368(2) 0.56861(6) -0.0845(2) 0.0599(7) Uani 1 1 d . . . . .
H44A H -0.128256 0.584565 -0.037216 0.090 Uiso 1 1 calc R U . . .
H44B H -0.194940 0.556496 -0.080196 0.090 Uiso 1 1 calc R U . . .
H44C H -0.157739 0.574819 -0.159501 0.090 Uiso 1 1 calc R U . . .
C45 C -0.0400(3) 0.52718(6) -0.1174(3) 0.0656(8) Uani 1 1 d . . . . .
H45A H -0.059236 0.532583 -0.193067 0.098 Uiso 1 1 calc R U . . .
H45B H -0.099606 0.515695 -0.112490 0.098 Uiso 1 1 calc R U . . .
H45C H 0.029934 0.516781 -0.091252 0.098 Uiso 1 1 calc R U . . .
C46 C 0.1759(2) 0.75700(5) 0.5744(2) 0.0550(7) Uani 1 1 d . . . . .
H46A H 0.094485 0.758455 0.541509 0.083 Uiso 1 1 calc R U . . .
H46B H 0.208680 0.775442 0.584830 0.083 Uiso 1 1 calc R U . . .
H46C H 0.198773 0.747712 0.644700 0.083 Uiso 1 1 calc R U . . .
C47 C 0.2158(2) 0.74063(5) 0.5003(2) 0.0459(6) Uani 1 1 d . . . . .
C48 C 0.2492(2) 0.75631(5) 0.4301(2) 0.0466(6) Uani 1 1 d . . . . .
H48 H 0.252852 0.775557 0.443005 0.056 Uiso 1 1 calc R U . . .
C49 C 0.2780(2) 0.74813(5) 0.3441(2) 0.0444(5) Uani 1 1 d . . . . .
C50 C 0.3127(2) 0.77095(5) 0.2868(2) 0.0496(6) Uani 1 1 d . . . . .
H50A H 0.393006 0.774137 0.323629 0.074 Uiso 1 1 calc R U . . .
H50B H 0.272358 0.787827 0.288538 0.074 Uiso 1 1 calc R U . . .
H50C H 0.295025 0.765644 0.211311 0.074 Uiso 1 1 calc R U . . .
C51 C 0.1783(2) 0.69957(5) 0.5788(2) 0.0453(5) Uani 1 1 d . . . . .
C52 C 0.0630(2) 0.69542(5) 0.5510(2) 0.0493(6) Uani 1 1 d . . . . .
C53 C 0.0299(2) 0.68135(5) 0.6235(2) 0.0548(6) Uani 1 1 d . . . . .
H53 H -0.047280 0.678581 0.606076 0.066 Uiso 1 1 calc R U . . .
C54 C 0.1064(3) 0.67128(6) 0.7203(2) 0.0557(7) Uani 1 1 d . . . . .
H54 H 0.081940 0.661913 0.769174 0.067 Uiso 1 1 calc R U . . .
C55 C 0.2189(2) 0.67491(5) 0.7456(2) 0.0537(6) Uani 1 1 d . . . . .
H55 H 0.271244 0.667485 0.811393 0.064 Uiso 1 1 calc R U . . .
C56 C 0.2575(2) 0.68924(5) 0.6768(2) 0.0474(6) Uani 1 1 d . . . . .
C57 C -0.0246(2) 0.70509(6) 0.4436(2) 0.0572(7) Uani 1 1 d . . . . .
H57 H 0.013153 0.717162 0.407904 0.069 Uiso 1 1 calc R U . . .
C58 C -0.1163(3) 0.72217(7) 0.4600(3) 0.0739(9) Uani 1 1 d . . . . .
H58A H -0.157229 0.710528 0.491482 0.111 Uiso 1 1 calc R U . . .
H58B H -0.167730 0.729321 0.389849 0.111 Uiso 1 1 calc R U . . .
H58C H -0.082124 0.737537 0.509119 0.111 Uiso 1 1 calc R U . . .
C59 C -0.0747(3) 0.68056(7) 0.3684(3) 0.0688(8) Uani 1 1 d . . . . .
H59A H -0.015641 0.670948 0.354294 0.103 Uiso 1 1 calc R U . . .
H59B H -0.131142 0.687128 0.299650 0.103 Uiso 1 1 calc R U . . .
H59C H -0.109246 0.667933 0.403041 0.103 Uiso 1 1 calc R U . . .
C60 C 0.3822(2) 0.69397(6) 0.7096(2) 0.0536(6) Uani 1 1 d . . . . .
H60 H 0.395398 0.696742 0.641551 0.064 Uiso 1 1 calc R U . . .
C61 C 0.4521(3) 0.66955(7) 0.7692(3) 0.0724(9) Uani 1 1 d . . . . .
H61A H 0.530199 0.672696 0.780893 0.109 Uiso 1 1 calc R U . . .
H61B H 0.425131 0.652867 0.725829 0.109 Uiso 1 1 calc R U . . .
H61C H 0.446065 0.667334 0.839488 0.109 Uiso 1 1 calc R U . . .
C62 C 0.4208(3) 0.72008(7) 0.7784(3) 0.0668(8) Uani 1 1 d . . . . .
H62A H 0.402205 0.718701 0.842390 0.100 Uiso 1 1 calc R U . . .
H62B H 0.383204 0.736098 0.735160 0.100 Uiso 1 1 calc R U . . .
H62C H 0.501576 0.722123 0.801529 0.100 Uiso 1 1 calc R U . . .
C63 C 0.2930(2) 0.71593(5) 0.21422(19) 0.0456(6) Uani 1 1 d . . . . .
C64 C 0.4003(2) 0.71143(5) 0.2172(2) 0.0487(6) Uani 1 1 d . . . . .
C65 C 0.4118(3) 0.70369(5) 0.1218(2) 0.0562(7) Uani 1 1 d . . . . .
H65 H 0.484107 0.700660 0.122624 0.067 Uiso 1 1 calc R U . . .
C66 C 0.3201(3) 0.70040(6) 0.0267(2) 0.0614(8) Uani 1 1 d . . . . .
H66 H 0.329276 0.695074 -0.037563 0.074 Uiso 1 1 calc R U . . .
C67 C 0.2152(3) 0.70478(6) 0.0243(2) 0.0578(7) Uani 1 1 d . . . . .
H67 H 0.152640 0.702352 -0.042120 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1979(2) 0.71271(5) 0.1166(2) 0.0504(6) Uani 1 1 d . . . . .
C69 C 0.5047(2) 0.71551(6) 0.3200(2) 0.0519(6) Uani 1 1 d . . . . .
H69 H 0.480466 0.720870 0.379507 0.062 Uiso 1 1 calc R U . . .
C70 C 0.5720(2) 0.68878(6) 0.3542(3) 0.0618(7) Uani 1 1 d . . . . .
H70A H 0.593777 0.682572 0.295718 0.093 Uiso 1 1 calc R U . . .
H70B H 0.526168 0.674634 0.368849 0.093 Uiso 1 1 calc R U . . .
H70C H 0.638854 0.692080 0.419944 0.093 Uiso 1 1 calc R U . . .
C71 C 0.5776(2) 0.73856(6) 0.3070(2) 0.0602(7) Uani 1 1 d . . . . .
H71A H 0.611655 0.732697 0.256967 0.090 Uiso 1 1 calc R U . . .
H71B H 0.636277 0.742884 0.377827 0.090 Uiso 1 1 calc R U . . .
H71C H 0.531862 0.754934 0.277944 0.090 Uiso 1 1 calc R U . . .
C72 C 0.0786(2) 0.71934(5) 0.1017(2) 0.0554(7) Uani 1 1 d . . . . .
H72 H 0.030948 0.712279 0.027892 0.066 Uiso 1 1 calc R U . . .
C73 C 0.0577(3) 0.75024(6) 0.0967(2) 0.0601(7) Uani 1 1 d . . . . .
H73A H 0.095658 0.758187 0.169164 0.090 Uiso 1 1 calc R U . . .
H73B H -0.022574 0.753706 0.071262 0.090 Uiso 1 1 calc R U . . .
H73C H 0.086481 0.758677 0.046446 0.090 Uiso 1 1 calc R U . . .
C74 C 0.0334(2) 0.70577(6) 0.1786(2) 0.0565(7) Uani 1 1 d . . . . .
H74A H 0.062271 0.715373 0.248529 0.085 Uiso 1 1 calc R U . . .
H74B H 0.056931 0.686498 0.189483 0.085 Uiso 1 1 calc R U . . .
H74C H -0.048218 0.706719 0.147336 0.085 Uiso 1 1 calc R U . . .
C75 C 0.4835(3) 0.52760(9) 0.8207(3) 0.0919(12) Uani 1 1 d . . . . .
C76 C 0.5146(3) 0.53365(8) 0.7342(3) 0.0790(10) Uani 1 1 d . . . . .
H76 H 0.543833 0.551251 0.729439 0.095 Uiso 1 1 calc R U . . .
C77 C 0.5028(3) 0.51436(8) 0.6571(3) 0.0816(10) Uani 1 1 d . . . . .
H77 H 0.523727 0.518944 0.598678 0.098 Uiso 1 1 calc R U . . .
C78 C 0.4608(3) 0.48782(9) 0.6602(4) 0.0944(12) Uani 1 1 d . . . . .
H78 H 0.454313 0.474387 0.606600 0.113 Uiso 1 1 calc R U . . .
C79 C 0.4306(3) 0.48263(10) 0.7435(4) 0.1017(14) Uani 1 1 d . . . . .
H79 H 0.400582 0.465034 0.747052 0.122 Uiso 1 1 calc R U . . .
C80 C 0.4405(3) 0.50122(9) 0.8233(4) 0.0851(11) Uani 1 1 d . . . . .
H80 H 0.418275 0.496315 0.880590 0.102 Uiso 1 1 calc R U . . .
C81 C 0.4933(5) 0.54815(10) 0.9015(4) 0.1168(16) Uani 1 1 d . . . . .
H81A H 0.559191 0.559539 0.913901 0.175 Uiso 1 1 calc R U . . .
H81B H 0.500878 0.539132 0.969483 0.175 Uiso 1 1 calc R U . . .
H81C H 0.426593 0.559761 0.876111 0.175 Uiso 1 1 calc R U . . .
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'
Mo Mo -1.6832 0.6857 '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
C9 Mo1 C8 91.24(11) . . ?
C9 Mo1 C7 88.55(13) . . ?
C8 Mo1 C7 89.71(11) . . ?
C9 Mo1 C5 90.83(12) . . ?
C8 Mo1 C5 88.05(11) . . ?
C7 Mo1 C5 177.66(11) . . ?
C9 Mo1 C6 85.49(11) . . ?
C8 Mo1 C6 176.32(11) . . ?
C7 Mo1 C6 91.90(12) . . ?
C5 Mo1 C6 90.30(11) . . ?
C9 Mo1 C3 171.99(10) . . ?
C8 Mo1 C3 95.22(10) . . ?
C7 Mo1 C3 86.76(11) . . ?
C5 Mo1 C3 94.10(11) . . ?
C6 Mo1 C3 88.18(9) . . ?
O1 Mg1 N3 108.12(8) . . ?
O1 Mg1 N4 104.44(9) . . ?
N3 Mg1 N4 93.45(8) . . ?
O1 Mg1 C10 105.59(9) . . ?
N3 Mg1 C10 124.10(10) . . ?
N4 Mg1 C10 119.34(9) . . ?
C1 O1 Mg1 143.25(17) . . ?
C10 N1 C14 112.5(2) . . ?
C10 N1 C16 124.3(2) . . ?
C14 N1 C16 123.1(2) . . ?
O1 C1 O2 126.2(2) . . ?
O1 C1 C2 117.9(2) . . ?
O2 C1 C2 115.8(2) . . ?
O3 Mg2 O2 82.17(8) . . ?
O3 Mg2 N6 120.98(9) . . ?
O2 Mg2 N6 118.35(8) . . ?
O3 Mg2 N5 116.54(8) . . ?
O2 Mg2 N5 126.36(9) . . ?
N6 Mg2 N5 95.17(9) . . ?
C1 O2 Mg2 113.68(15) . . ?
C10 N2 C13 112.8(2) . . ?
C10 N2 C11 124.9(2) . . ?
C13 N2 C11 122.2(2) . . ?
O3 C2 C3 125.2(2) . . ?
O3 C2 C1 113.9(2) . . ?
C3 C2 C1 120.9(2) . . ?
C2 O3 Mg2 114.38(15) . . ?
C18 N3 C22 118.3(2) . . ?
C18 N3 Mg1 121.24(17) . . ?
C22 N3 Mg1 120.37(15) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 Mo1 108.32(18) . . ?
C2 C3 Mo1 129.80(18) . . ?
C20 N4 C34 118.1(2) . . ?
C20 N4 Mg1 122.18(16) . . ?
C34 N4 Mg1 119.70(15) . . ?
O4 C4 C3 170.8(3) . . ?
C47 N5 C51 119.4(2) . . ?
C47 N5 Mg2 121.88(17) . . ?
C51 N5 Mg2 118.77(15) . . ?
O5 C5 Mo1 176.1(3) . . ?
C49 N6 C63 119.8(2) . . ?
C49 N6 Mg2 122.12(17) . . ?
C63 N6 Mg2 117.90(15) . . ?
O6 C6 Mo1 173.6(2) . . ?
O7 C7 Mo1 178.3(3) . . ?
O8 C8 Mo1 178.0(3) . . ?
O9 C9 Mo1 176.3(2) . . ?
N2 C10 N1 102.6(2) . . ?
N2 C10 Mg1 132.44(18) . . ?
N1 C10 Mg1 124.76(19) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 106.1(2) . . ?
C14 C13 C12 130.4(3) . . ?
N2 C13 C12 123.5(3) . . ?
C13 C14 N1 106.0(2) . . ?
C13 C14 C15 131.1(3) . . ?
N1 C14 C15 122.9(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 124.6(2) . . ?
N3 C18 C17 119.5(2) . . ?
C19 C18 C17 115.9(2) . . ?
C18 C19 C20 129.6(2) . . ?
C18 C19 H19 115.2 . . ?
C20 C19 H19 115.2 . . ?
N4 C20 C19 124.1(2) . . ?
N4 C20 C21 119.9(2) . . ?
C19 C20 C21 116.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.7(2) . . ?
C27 C22 N3 119.8(2) . . ?
C23 C22 N3 119.3(2) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C28 119.6(2) . . ?
C22 C23 C28 121.6(2) . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.4(3) . . ?
C26 C27 C31 119.6(2) . . ?
C22 C27 C31 122.0(2) . . ?
C23 C28 C29 110.8(2) . . ?
C23 C28 C30 112.4(2) . . ?
C29 C28 C30 110.8(2) . . ?
C23 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C30 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 111.3(2) . . ?
C27 C31 C33 111.7(2) . . ?
C32 C31 C33 110.7(2) . . ?
C27 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 121.1(2) . . ?
C39 C34 N4 119.0(2) . . ?
C35 C34 N4 119.8(2) . . ?
C36 C35 C34 118.0(2) . . ?
C36 C35 C40 119.3(2) . . ?
C34 C35 C40 122.6(2) . . ?
C37 C36 C35 121.5(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 121.4(3) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 118.1(2) . . ?
C38 C39 C43 119.3(2) . . ?
C34 C39 C43 122.6(2) . . ?
C35 C40 C42 112.2(2) . . ?
C35 C40 C41 111.7(3) . . ?
C42 C40 C41 109.2(2) . . ?
C35 C40 H40 107.9 . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 C45 111.2(2) . . ?
C39 C43 C44 112.2(2) . . ?
C45 C43 C44 109.9(2) . . ?
C39 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 C48 124.6(2) . . ?
N5 C47 C46 120.0(2) . . ?
C48 C47 C46 115.4(2) . . ?
C49 C48 C47 130.4(2) . . ?
C49 C48 H48 114.8 . . ?
C47 C48 H48 114.8 . . ?
N6 C49 C48 123.8(2) . . ?
N6 C49 C50 120.3(2) . . ?
C48 C49 C50 115.9(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 120.7(2) . . ?
C56 C51 N5 119.3(2) . . ?
C52 C51 N5 120.0(2) . . ?
C53 C52 C51 118.4(2) . . ?
C53 C52 C57 119.4(2) . . ?
C51 C52 C57 122.2(2) . . ?
C54 C53 C52 121.6(3) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.6(3) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 121.6(3) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C55 C56 C51 118.1(2) . . ?
C55 C56 C60 120.3(2) . . ?
C51 C56 C60 121.6(2) . . ?
C52 C57 C59 110.5(2) . . ?
C52 C57 C58 111.7(3) . . ?
C59 C57 C58 111.0(3) . . ?
C52 C57 H57 107.8 . . ?
C59 C57 H57 107.8 . . ?
C58 C57 H57 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C56 112.7(2) . . ?
C61 C60 C62 110.1(2) . . ?
C56 C60 C62 111.1(2) . . ?
C61 C60 H60 107.6 . . ?
C56 C60 H60 107.6 . . ?
C62 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 120.9(2) . . ?
C64 C63 N6 120.2(2) . . ?
C68 C63 N6 118.7(2) . . ?
C65 C64 C63 118.7(2) . . ?
C65 C64 C69 118.9(3) . . ?
C63 C64 C69 122.3(2) . . ?
C66 C65 C64 120.9(3) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 121.8(3) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 117.5(3) . . ?
C67 C68 C72 116.9(2) . . ?
C63 C68 C72 125.3(2) . . ?
C64 C69 C71 111.7(2) . . ?
C64 C69 C70 111.3(2) . . ?
C71 C69 C70 110.4(2) . . ?
C64 C69 H69 107.7 . . ?
C71 C69 H69 107.7 . . ?
C70 C69 H69 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C74 C72 C68 117.7(2) . . ?
C74 C72 C73 110.3(2) . . ?
C68 C72 C73 111.7(2) . . ?
C74 C72 H72 105.3 . . ?
C68 C72 H72 105.3 . . ?
C73 C72 H72 105.3 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 117.4(4) . . ?
C76 C75 C81 120.4(4) . . ?
C80 C75 C81 122.2(4) . . ?
C77 C76 C75 120.0(4) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 122.6(4) . . ?
C76 C77 H77 118.7 . . ?
C78 C77 H77 118.7 . . ?
C79 C78 C77 116.2(5) . . ?
C79 C78 H78 121.9 . . ?
C77 C78 H78 121.9 . . ?
C78 C79 C80 123.7(5) . . ?
C78 C79 H79 118.1 . . ?
C80 C79 H79 118.1 . . ?
C79 C80 C75 120.1(4) . . ?
C79 C80 H80 120.0 . . ?
C75 C80 H80 120.0 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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
Mo1 C9 1.968(3) . ?
Mo1 C8 2.028(3) . ?
Mo1 C7 2.038(3) . ?
Mo1 C5 2.053(3) . ?
Mo1 C6 2.057(3) . ?
Mo1 C3 2.331(3) . ?
Mg1 O1 1.9737(19) . ?
Mg1 N3 2.042(2) . ?
Mg1 N4 2.047(2) . ?
Mg1 C10 2.226(3) . ?
O1 C1 1.248(3) . ?
N1 C10 1.363(3) . ?
N1 C14 1.388(3) . ?
N1 C16 1.461(3) . ?
C1 O2 1.258(3) . ?
C1 C2 1.546(3) . ?
Mg2 O3 1.9842(19) . ?
Mg2 O2 1.9882(18) . ?
Mg2 N6 2.022(2) . ?
Mg2 N5 2.029(2) . ?
N2 C10 1.355(3) . ?
N2 C13 1.386(3) . ?
N2 C11 1.466(3) . ?
C2 O3 1.273(3) . ?
C2 C3 1.384(3) . ?
N3 C18 1.334(3) . ?
N3 C22 1.440(3) . ?
C3 C4 1.325(4) . ?
O4 C4 1.157(3) . ?
N4 C20 1.332(3) . ?
N4 C34 1.441(3) . ?
O5 C5 1.139(3) . ?
N5 C47 1.330(3) . ?
N5 C51 1.444(3) . ?
O6 C6 1.140(3) . ?
N6 C49 1.332(3) . ?
N6 C63 1.447(3) . ?
O7 C7 1.140(4) . ?
O8 C8 1.150(3) . ?
O9 C9 1.161(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.488(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.356(4) . ?
C14 C15 1.482(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.397(4) . ?
C19 C20 1.409(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.510(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.407(4) . ?
C22 C23 1.409(4) . ?
C23 C24 1.392(4) . ?
C23 C28 1.525(4) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C27 C31 1.515(4) . ?
C28 C29 1.534(4) . ?
C28 C30 1.540(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(4) . ?
C31 C33 1.536(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.409(4) . ?
C34 C35 1.409(4) . ?
C35 C36 1.393(4) . ?
C35 C40 1.524(4) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C43 1.519(4) . ?
C40 C42 1.526(4) . ?
C40 C41 1.534(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.528(4) . ?
C43 C44 1.534(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.513(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.407(4) . ?
C48 C49 1.401(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.516(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.407(4) . ?
C51 C52 1.415(4) . ?
C52 C53 1.387(4) . ?
C52 C57 1.520(4) . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(4) . ?
C55 H55 0.9500 . ?
C56 C60 1.527(4) . ?
C57 C59 1.533(4) . ?
C57 C58 1.540(4) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.521(4) . ?
C60 C62 1.534(4) . ?
C60 H60 1.0000 . ?
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 C64 1.401(4) . ?
C63 C68 1.415(4) . ?
C64 C65 1.395(4) . ?
C64 C69 1.523(4) . ?
C65 C66 1.373(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.395(4) . ?
C67 H67 0.9500 . ?
C68 C72 1.524(4) . ?
C69 C71 1.524(4) . ?
C69 C70 1.535(4) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.523(4) . ?
C72 C73 1.525(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.399(5) . ?
C75 C80 1.407(6) . ?
C75 C81 1.442(6) . ?
C76 C77 1.360(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.409(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.344(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.367(6) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
