#------------------------------------------------------------------------------
#$Date: 2022-06-09 00:58:18 +0300 (Thu, 09 Jun 2022) $
#$Revision: 275924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130201.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_7130201
loop_
_publ_author_name
'Xing, Tian'
'Derbyshire, Max'
'Elsegood, Mark Robert James'
'Redshaw, Carl'
_publ_section_title
;
 Mixed-metal calix[8]arene complexes: Structure, and ring opening
 polymerization studies
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02236B
_journal_year                    2022
_chemical_formula_moiety         'C92 H110 Mo2 N2 O10, 5(C2 H3 N)'
_chemical_formula_sum            'C102 H125 Mo2 N7 O10'
_chemical_formula_weight         1800.96
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-06 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.2550(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.03282(17)
_cell_length_b                   18.94309(17)
_cell_length_c                   24.7719(2)
_cell_measurement_reflns_used    35706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.2840
_cell_measurement_theta_min      2.9830
_cell_volume                     9644.88(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    'Buker SHELXTL'
_computing_publication_material  'Buker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
;
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87475
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.394
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.600
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_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            brown
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3800
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.057
_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     1250
_refine_ls_number_reflns         17906
_refine_ls_number_restraints     593
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+9.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15405
_reflns_number_total             17906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02236b2.cif
_cod_data_source_block           7dot5MeCN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Iterative' was
changed to 'iterative' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130201
_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   0.696
_shelx_estimated_absorpt_t_max   0.974
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 0.73389(2) 0.19629(2) 0.58937(2) 0.03410(7) Uani 1 1 d . . . . .
Mo2 Mo 0.48372(2) 0.11913(2) 0.40782(2) 0.03253(7) Uani 1 1 d . . . . .
O1 O 0.74655(9) 0.11881(11) 0.54459(9) 0.0398(5) Uani 1 1 d . . . . .
O2 O 0.82246(10) 0.18813(11) 0.62982(9) 0.0422(5) Uani 1 1 d . . . . .
O3 O 0.73592(9) 0.29282(11) 0.61253(8) 0.0394(5) Uani 1 1 d . . . . .
O4 O 0.65598(9) 0.22111(10) 0.53741(8) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.48512(9) 0.07780(10) 0.47717(8) 0.0378(4) Uani 1 1 d . . . . .
O6 O 0.40096(9) 0.07655(11) 0.37789(8) 0.0396(5) Uani 1 1 d . . . . .
O7 O 0.46257(9) 0.18767(10) 0.34978(8) 0.0356(4) Uani 1 1 d . . . . .
O8 O 0.55230(9) 0.18230(10) 0.44072(8) 0.0343(4) Uani 1 1 d . . . . .
O9 O 0.70036(10) 0.15941(12) 0.63854(9) 0.0453(5) Uani 1 1 d . . . . .
O10 O 0.52744(9) 0.06230(11) 0.37789(8) 0.0392(5) Uani 1 1 d . . . . .
C1 C 0.77893(14) 0.10507(15) 0.50262(13) 0.0385(6) Uani 1 1 d . . . . .
C2 C 0.74433(14) 0.10661(15) 0.44813(13) 0.0384(6) Uani 1 1 d . . . . .
C3 C 0.77734(14) 0.09060(17) 0.40672(14) 0.0423(7) Uani 1 1 d . . . . .
H3 H 0.754097 0.090754 0.369378 0.051 Uiso 1 1 calc R U . . .
C4 C 0.84385(15) 0.07423(18) 0.41824(15) 0.0476(8) Uani 1 1 d . . . . .
C5 C 0.87597(14) 0.07418(17) 0.47303(14) 0.0467(8) Uani 1 1 d . . . . .
H5 H 0.921085 0.063270 0.481533 0.056 Uiso 1 1 calc R U . . .
C6 C 0.84551(14) 0.08935(17) 0.51640(14) 0.0441(7) Uani 1 1 d . . . . .
C7 C 0.87944(16) 0.0595(2) 0.37112(16) 0.0557(9) Uani 1 1 d . . . . .
C8 C 0.8370(2) 0.0157(3) 0.3262(2) 0.109(2) Uani 1 1 d . . . . .
H8A H 0.817895 -0.023630 0.343047 0.164 Uiso 1 1 calc R U . . .
H8B H 0.863475 -0.002976 0.301323 0.164 Uiso 1 1 calc R U . . .
H8C H 0.802152 0.045283 0.305198 0.164 Uiso 1 1 calc R U . . .
C9 C 0.8981(2) 0.1299(2) 0.34998(19) 0.0796(13) Uani 1 1 d . . . . .
H9A H 0.858699 0.157757 0.336185 0.119 Uiso 1 1 calc R U . . .
H9B H 0.921035 0.122048 0.319981 0.119 Uiso 1 1 calc R U . . .
H9C H 0.926505 0.155503 0.380114 0.119 Uiso 1 1 calc R U . . .
C10 C 0.9418(2) 0.0166(2) 0.3916(2) 0.0789(13) Uani 1 1 d . . . . .
H10A H 0.972536 0.044550 0.418580 0.118 Uiso 1 1 calc R U . . .
H10B H 0.961551 0.004916 0.360281 0.118 Uiso 1 1 calc R U . . .
H10C H 0.931229 -0.027012 0.409079 0.118 Uiso 1 1 calc R U . . .
C11 C 0.88515(15) 0.08936(17) 0.57499(14) 0.0466(7) Uani 1 1 d . . . . .
H11A H 0.920333 0.053938 0.577991 0.056 Uiso 1 1 calc R U . . .
H11B H 0.856822 0.074777 0.600228 0.056 Uiso 1 1 calc R U . . .
C12 C 0.88185(14) 0.20773(17) 0.62075(13) 0.0403(7) Uani 1 1 d . . . . .
C13 C 0.91516(14) 0.16051(17) 0.59362(13) 0.0424(7) Uani 1 1 d . . . . .
C14 C 0.97562(14) 0.18066(18) 0.58521(14) 0.0452(7) Uani 1 1 d . . . . .
H14 H 0.999298 0.148592 0.567495 0.054 Uiso 1 1 calc R U . . .
C15 C 1.00317(14) 0.24660(18) 0.60187(13) 0.0444(7) Uani 1 1 d . . . . .
C16 C 0.96760(15) 0.29174(17) 0.62875(13) 0.0428(7) Uani 1 1 d . . . . .
H16 H 0.985546 0.336459 0.640908 0.051 Uiso 1 1 calc R U . . .
C17 C 0.90692(14) 0.27383(17) 0.63845(12) 0.0399(7) Uani 1 1 d . . . . .
C18 C 1.07034(16) 0.2659(2) 0.59193(17) 0.0589(9) Uani 1 1 d D U . . .
C19 C 1.0839(10) 0.2436(13) 0.5381(7) 0.092(5) Uani 0.44(3) 1 d D U P A 1
H19A H 1.072983 0.193564 0.531844 0.138 Uiso 0.44(3) 1 calc R U P A 1
H19B H 1.057647 0.271856 0.508410 0.138 Uiso 0.44(3) 1 calc R U P A 1
H19C H 1.130191 0.250668 0.538458 0.138 Uiso 0.44(3) 1 calc R U P A 1
C20 C 1.1189(6) 0.2261(7) 0.6416(7) 0.068(3) Uani 0.44(3) 1 d D U P A 1
H20A H 1.109567 0.241158 0.677015 0.103 Uiso 0.44(3) 1 calc R U P A 1
H20B H 1.112696 0.174996 0.637492 0.103 Uiso 0.44(3) 1 calc R U P A 1
H20C H 1.163976 0.238071 0.640670 0.103 Uiso 0.44(3) 1 calc R U P A 1
C21 C 1.0860(9) 0.3434(5) 0.6053(6) 0.046(3) Uani 0.44(3) 1 d D U P A 1
H21A H 1.076038 0.354907 0.641180 0.069 Uiso 0.44(3) 1 calc R U P A 1
H21B H 1.132257 0.351939 0.606674 0.069 Uiso 0.44(3) 1 calc R U P A 1
H21C H 1.059713 0.373126 0.576627 0.069 Uiso 0.44(3) 1 calc R U P A 1
C19X C 1.0627(6) 0.2650(6) 0.5265(4) 0.061(2) Uani 0.56(3) 1 d D U P A 2
H19D H 1.048692 0.218031 0.512194 0.092 Uiso 0.56(3) 1 calc R U P A 2
H19E H 1.030131 0.300068 0.509748 0.092 Uiso 0.56(3) 1 calc R U P A 2
H19F H 1.104560 0.276505 0.517228 0.092 Uiso 0.56(3) 1 calc R U P A 2
C20X C 1.1225(5) 0.2116(8) 0.6142(10) 0.105(5) Uani 0.56(3) 1 d D U P A 2
H20D H 1.106713 0.164394 0.601830 0.157 Uiso 0.56(3) 1 calc R U P A 2
H20E H 1.161844 0.222182 0.600438 0.157 Uiso 0.56(3) 1 calc R U P A 2
H20F H 1.132611 0.213202 0.654651 0.157 Uiso 0.56(3) 1 calc R U P A 2
C21X C 1.0920(10) 0.3403(6) 0.6097(7) 0.080(5) Uani 0.56(3) 1 d D U P A 2
H21D H 1.057085 0.373613 0.594566 0.120 Uiso 0.56(3) 1 calc R U P A 2
H21E H 1.101764 0.343172 0.650129 0.120 Uiso 0.56(3) 1 calc R U P A 2
H21F H 1.130998 0.352152 0.595917 0.120 Uiso 0.56(3) 1 calc R U P A 2
C22 C 0.86796(15) 0.32395(18) 0.66631(12) 0.0429(7) Uani 1 1 d . . . . .
H22A H 0.897968 0.352758 0.693899 0.052 Uiso 1 1 calc R U . . .
H22B H 0.839836 0.296498 0.685984 0.052 Uiso 1 1 calc R U . . .
C23 C 0.76310(14) 0.35317(16) 0.59682(12) 0.0375(6) Uani 1 1 d . . . . .
C24 C 0.82590(14) 0.37241(17) 0.62417(12) 0.0402(7) Uani 1 1 d . . . . .
C25 C 0.85230(15) 0.43433(17) 0.60878(13) 0.0447(7) Uani 1 1 d . . . . .
H25 H 0.894408 0.448241 0.628076 0.054 Uiso 1 1 calc R U . . .
C26 C 0.81930(15) 0.47702(17) 0.56598(14) 0.0453(7) Uani 1 1 d . . . . .
C27 C 0.75813(15) 0.45408(16) 0.53827(13) 0.0423(7) Uani 1 1 d . . . . .
H27 H 0.735143 0.481878 0.508531 0.051 Uiso 1 1 calc R U . . .
C28 C 0.72911(14) 0.39294(16) 0.55179(12) 0.0393(7) Uani 1 1 d . . . . .
C29 C 0.85120(17) 0.54389(19) 0.54889(16) 0.0579(8) Uani 1 1 d D U . . .
C30 C 0.8802(6) 0.5878(7) 0.5985(4) 0.085(3) Uani 0.634(15) 1 d D U P B 1
H30A H 0.908734 0.558268 0.625911 0.128 Uiso 0.634(15) 1 calc R U P B 1
H30B H 0.905463 0.626517 0.587344 0.128 Uiso 0.634(15) 1 calc R U P B 1
H30C H 0.845262 0.607198 0.614709 0.128 Uiso 0.634(15) 1 calc R U P B 1
C31 C 0.8062(4) 0.5869(5) 0.5047(5) 0.079(3) Uani 0.634(15) 1 d D U P B 1
H31A H 0.788347 0.556389 0.473100 0.118 Uiso 0.634(15) 1 calc R U P B 1
H31B H 0.770506 0.606259 0.519885 0.118 Uiso 0.634(15) 1 calc R U P B 1
H31C H 0.830706 0.625578 0.492520 0.118 Uiso 0.634(15) 1 calc R U P B 1
C32 C 0.9099(5) 0.5200(5) 0.5234(5) 0.080(3) Uani 0.634(15) 1 d D U P B 1
H32A H 0.893780 0.490942 0.490606 0.120 Uiso 0.634(15) 1 calc R U P B 1
H32B H 0.932033 0.561706 0.512922 0.120 Uiso 0.634(15) 1 calc R U P B 1
H32C H 0.940456 0.492400 0.550713 0.120 Uiso 0.634(15) 1 calc R U P B 1
C30X C 0.9050(9) 0.5720(13) 0.5946(9) 0.095(6) Uani 0.366(15) 1 d D U P B 2
H30D H 0.887770 0.580703 0.627748 0.142 Uiso 0.366(15) 1 calc R U P B 2
H30E H 0.940304 0.537330 0.602958 0.142 Uiso 0.366(15) 1 calc R U P B 2
H30F H 0.921802 0.616294 0.582545 0.142 Uiso 0.366(15) 1 calc R U P B 2
C31X C 0.7982(6) 0.6046(6) 0.5390(8) 0.066(4) Uani 0.366(15) 1 d D U P B 2
H31D H 0.783796 0.613826 0.573446 0.099 Uiso 0.366(15) 1 calc R U P B 2
H31E H 0.817195 0.647642 0.527150 0.099 Uiso 0.366(15) 1 calc R U P B 2
H31F H 0.760979 0.589844 0.510352 0.099 Uiso 0.366(15) 1 calc R U P B 2
C32X C 0.8735(11) 0.5294(9) 0.4971(7) 0.089(4) Uani 0.366(15) 1 d D U P B 2
H32D H 0.836975 0.511402 0.469111 0.134 Uiso 0.366(15) 1 calc R U P B 2
H32E H 0.889822 0.573077 0.483787 0.134 Uiso 0.366(15) 1 calc R U P B 2
H32F H 0.908324 0.494113 0.504200 0.134 Uiso 0.366(15) 1 calc R U P B 2
C33 C 0.66786(14) 0.36720(16) 0.51343(12) 0.0391(6) Uani 1 1 d . . . . .
H33A H 0.680805 0.330357 0.489529 0.047 Uiso 1 1 calc R U . . .
H33B H 0.650096 0.407143 0.489089 0.047 Uiso 1 1 calc R U . . .
C34 C 0.60710(13) 0.26549(16) 0.54557(12) 0.0361(6) Uani 1 1 d . . . . .
C35 C 0.61271(13) 0.33744(16) 0.53687(12) 0.0367(6) Uani 1 1 d . . . . .
C36 C 0.56297(14) 0.38144(16) 0.54592(13) 0.0414(7) Uani 1 1 d . . . . .
H36 H 0.566694 0.430873 0.540904 0.050 Uiso 1 1 calc R U . . .
C37 C 0.50783(14) 0.35534(17) 0.56213(13) 0.0421(7) Uani 1 1 d . . . . .
C38 C 0.50381(14) 0.28241(16) 0.56892(12) 0.0397(7) Uani 1 1 d . . . . .
H38 H 0.466149 0.263568 0.579067 0.048 Uiso 1 1 calc R U . . .
C39 C 0.55241(13) 0.23636(16) 0.56148(12) 0.0358(6) Uani 1 1 d . . . . .
C40 C 0.45170(17) 0.40440(19) 0.56822(17) 0.0584(9) Uani 1 1 d D U . . .
C41 C 0.4756(13) 0.4752(7) 0.5928(8) 0.076(4) Uani 0.59(2) 1 d D U P C 1
H41A H 0.506821 0.494910 0.572650 0.114 Uiso 0.59(2) 1 calc R U P C 1
H41B H 0.438644 0.507456 0.590054 0.114 Uiso 0.59(2) 1 calc R U P C 1
H41C H 0.496846 0.468972 0.631775 0.114 Uiso 0.59(2) 1 calc R U P C 1
C42 C 0.4030(5) 0.3718(6) 0.5985(5) 0.069(3) Uani 0.59(2) 1 d D U P C 1
H42A H 0.388321 0.326153 0.581720 0.104 Uiso 0.59(2) 1 calc R U P C 1
H42B H 0.423704 0.364893 0.637433 0.104 Uiso 0.59(2) 1 calc R U P C 1
H42C H 0.365501 0.403377 0.595712 0.104 Uiso 0.59(2) 1 calc R U P C 1
C43 C 0.4122(4) 0.4173(6) 0.5071(3) 0.0540(19) Uani 0.59(2) 1 d D U P C 1
H43A H 0.396259 0.372082 0.490294 0.081 Uiso 0.59(2) 1 calc R U P C 1
H43B H 0.375270 0.448550 0.507746 0.081 Uiso 0.59(2) 1 calc R U P C 1
H43C H 0.440761 0.439294 0.485333 0.081 Uiso 0.59(2) 1 calc R U P C 1
C41X C 0.4754(16) 0.4800(9) 0.5825(9) 0.051(4) Uani 0.41(2) 1 d D U P C 2
H41D H 0.511689 0.479288 0.614711 0.076 Uiso 0.41(2) 1 calc R U P C 2
H41E H 0.489957 0.500856 0.550992 0.076 Uiso 0.41(2) 1 calc R U P C 2
H41F H 0.439721 0.508289 0.590967 0.076 Uiso 0.41(2) 1 calc R U P C 2
C42X C 0.4330(12) 0.3789(8) 0.6244(9) 0.095(5) Uani 0.41(2) 1 d D U P C 2
H42D H 0.471557 0.381287 0.654604 0.143 Uiso 0.41(2) 1 calc R U P C 2
H42E H 0.398918 0.409558 0.632921 0.143 Uiso 0.41(2) 1 calc R U P C 2
H42F H 0.417132 0.330121 0.620229 0.143 Uiso 0.41(2) 1 calc R U P C 2
C43X C 0.3974(9) 0.4029(13) 0.5203(9) 0.101(6) Uani 0.41(2) 1 d D U P C 2
H43D H 0.383422 0.353951 0.512230 0.152 Uiso 0.41(2) 1 calc R U P C 2
H43E H 0.361123 0.430532 0.528254 0.152 Uiso 0.41(2) 1 calc R U P C 2
H43F H 0.411359 0.423100 0.488279 0.152 Uiso 0.41(2) 1 calc R U P C 2
C44 C 0.55030(13) 0.15713(16) 0.57026(12) 0.0385(6) Uani 1 1 d . . . . .
H44A H 0.571090 0.133722 0.542720 0.046 Uiso 1 1 calc R U . . .
H44B H 0.576896 0.146105 0.607293 0.046 Uiso 1 1 calc R U . . .
C45 C 0.45324(13) 0.08668(16) 0.52025(12) 0.0365(6) Uani 1 1 d . . . . .
C46 C 0.48343(14) 0.12516(16) 0.56606(12) 0.0378(6) Uani 1 1 d . . . . .
C47 C 0.45053(15) 0.13431(17) 0.60917(13) 0.0422(7) Uani 1 1 d . . . . .
H47 H 0.470976 0.160452 0.640841 0.051 Uiso 1 1 calc R U . . .
C48 C 0.38892(15) 0.10639(17) 0.60711(14) 0.0446(7) Uani 1 1 d . . . . .
C49 C 0.36073(15) 0.06819(17) 0.56011(13) 0.0440(7) Uani 1 1 d . . . . .
H49 H 0.318658 0.048649 0.557942 0.053 Uiso 1 1 calc R U . . .
C50 C 0.39132(14) 0.05722(16) 0.51605(13) 0.0391(7) Uani 1 1 d . . . . .
C51 C 0.35322(17) 0.11577(19) 0.65475(15) 0.0535(8) Uani 1 1 d . U . . .
C52 C 0.3888(3) 0.1682(3) 0.6984(2) 0.1080(19) Uani 1 1 d . U . . .
H52A H 0.389955 0.214848 0.681482 0.162 Uiso 1 1 calc R U . . .
H52B H 0.433324 0.151752 0.712766 0.162 Uiso 1 1 calc R U . . .
H52C H 0.365673 0.171498 0.728766 0.162 Uiso 1 1 calc R U . . .
C53 C 0.3522(2) 0.0453(2) 0.68340(16) 0.0688(10) Uani 1 1 d . U . . .
H53A H 0.328893 0.050197 0.713532 0.103 Uiso 1 1 calc R U . . .
H53B H 0.396881 0.029842 0.698416 0.103 Uiso 1 1 calc R U . . .
H53C H 0.330036 0.010313 0.656796 0.103 Uiso 1 1 calc R U . . .
C54 C 0.2845(2) 0.1402(4) 0.6329(2) 0.116(2) Uani 1 1 d . U . . .
H54A H 0.261356 0.105198 0.606914 0.174 Uiso 1 1 calc R U . . .
H54B H 0.285117 0.185566 0.613992 0.174 Uiso 1 1 calc R U . . .
H54C H 0.262377 0.145878 0.663711 0.174 Uiso 1 1 calc R U . . .
C55 C 0.35669(14) 0.01573(16) 0.46616(13) 0.0419(7) Uani 1 1 d . . . . .
H55A H 0.329963 -0.021425 0.478600 0.050 Uiso 1 1 calc R U . . .
H55B H 0.389659 -0.008010 0.449308 0.050 Uiso 1 1 calc R U . . .
C56 C 0.33751(13) 0.08960(16) 0.37957(12) 0.0367(6) Uani 1 1 d . . . . .
C57 C 0.31311(14) 0.06032(16) 0.42231(13) 0.0389(6) Uani 1 1 d . . . . .
C58 C 0.24847(14) 0.07485(17) 0.42429(13) 0.0410(7) Uani 1 1 d . . . . .
H58 H 0.230822 0.054580 0.452984 0.049 Uiso 1 1 calc R U . . .
C59 C 0.20921(14) 0.11799(16) 0.38563(13) 0.0395(7) Uani 1 1 d . . . . .
C60 C 0.23622(14) 0.14590(16) 0.34308(12) 0.0386(6) Uani 1 1 d . . . . .
H60 H 0.209969 0.175111 0.316049 0.046 Uiso 1 1 calc R U . . .
C61 C 0.30031(14) 0.13231(16) 0.33899(12) 0.0373(6) Uani 1 1 d . . . . .
C62 C 0.13817(14) 0.13492(17) 0.38750(13) 0.0428(7) Uani 1 1 d . . . . .
C63 C 0.12183(15) 0.11136(18) 0.44193(13) 0.0466(8) Uani 1 1 d . . . . .
H63A H 0.127259 0.060100 0.445832 0.070 Uiso 1 1 calc R U . . .
H63B H 0.076693 0.123948 0.442145 0.070 Uiso 1 1 calc R U . . .
H63C H 0.151061 0.134895 0.472753 0.070 Uiso 1 1 calc R U . . .
C64 C 0.09330(15) 0.0966(2) 0.33963(14) 0.0542(9) Uani 1 1 d . . . . .
H64A H 0.102052 0.113281 0.304478 0.081 Uiso 1 1 calc R U . . .
H64B H 0.047831 0.106258 0.340758 0.081 Uiso 1 1 calc R U . . .
H64C H 0.101330 0.045636 0.343043 0.081 Uiso 1 1 calc R U . . .
C65 C 0.12583(17) 0.21489(19) 0.38230(17) 0.0584(9) Uani 1 1 d . . . . .
H65A H 0.155064 0.239302 0.412632 0.088 Uiso 1 1 calc R U . . .
H65B H 0.080573 0.224805 0.384018 0.088 Uiso 1 1 calc R U . . .
H65C H 0.133992 0.231529 0.346927 0.088 Uiso 1 1 calc R U . . .
C66 C 0.32934(14) 0.16435(17) 0.29346(12) 0.0386(6) Uani 1 1 d . . . . .
H66A H 0.295002 0.168197 0.259399 0.046 Uiso 1 1 calc R U . . .
H66B H 0.363562 0.132489 0.285570 0.046 Uiso 1 1 calc R U . . .
C67 C 0.42203(13) 0.24519(15) 0.33978(11) 0.0338(6) Uani 1 1 d . . . . .
C68 C 0.35856(13) 0.23689(16) 0.30855(11) 0.0362(6) Uani 1 1 d . . . . .
C69 C 0.32057(14) 0.29685(17) 0.29515(12) 0.0390(7) Uani 1 1 d . . . . .
H69 H 0.278136 0.291822 0.272793 0.047 Uiso 1 1 calc R U . . .
C70 C 0.34215(14) 0.36426(17) 0.31318(12) 0.0396(7) Uani 1 1 d . . . . .
C71 C 0.40385(14) 0.36908(16) 0.34702(12) 0.0379(6) Uani 1 1 d . . . . .
H71 H 0.418975 0.414115 0.361021 0.046 Uiso 1 1 calc R U . . .
C72 C 0.44460(13) 0.31085(15) 0.36139(12) 0.0352(6) Uani 1 1 d . . . . .
C73 C 0.30027(15) 0.43032(18) 0.29595(14) 0.0470(7) Uani 1 1 d D U . . .
C74 C 0.2275(3) 0.4090(4) 0.2792(5) 0.063(2) Uani 0.64(2) 1 d D U P D 1
H74A H 0.221451 0.375957 0.248125 0.095 Uiso 0.64(2) 1 calc R U P D 1
H74B H 0.214201 0.386476 0.310635 0.095 Uiso 0.64(2) 1 calc R U P D 1
H74C H 0.201011 0.451278 0.268281 0.095 Uiso 0.64(2) 1 calc R U P D 1
C75 C 0.3196(6) 0.4611(6) 0.2455(4) 0.065(2) Uani 0.64(2) 1 d D U P D 1
H75A H 0.313089 0.425672 0.216020 0.098 Uiso 0.64(2) 1 calc R U P D 1
H75B H 0.292714 0.502610 0.232994 0.098 Uiso 0.64(2) 1 calc R U P D 1
H75C H 0.365520 0.474922 0.254841 0.098 Uiso 0.64(2) 1 calc R U P D 1
C76 C 0.3086(5) 0.4811(5) 0.3437(3) 0.059(2) Uani 0.64(2) 1 d D U P D 1
H76A H 0.295360 0.458209 0.375051 0.088 Uiso 0.64(2) 1 calc R U P D 1
H76B H 0.354394 0.495283 0.354535 0.088 Uiso 0.64(2) 1 calc R U P D 1
H76C H 0.281588 0.522971 0.332689 0.088 Uiso 0.64(2) 1 calc R U P D 1
C74X C 0.2331(7) 0.4231(11) 0.3088(10) 0.074(4) Uani 0.36(2) 1 d D U P D 2
H74D H 0.237347 0.412676 0.348160 0.111 Uiso 0.36(2) 1 calc R U P D 2
H74E H 0.209018 0.467358 0.299782 0.111 Uiso 0.36(2) 1 calc R U P D 2
H74F H 0.209482 0.384637 0.286753 0.111 Uiso 0.36(2) 1 calc R U P D 2
C75X C 0.2934(11) 0.4466(12) 0.2345(5) 0.065(4) Uani 0.36(2) 1 d D U P D 2
H75D H 0.336736 0.451262 0.226143 0.097 Uiso 0.36(2) 1 calc R U P D 2
H75E H 0.269824 0.408112 0.212494 0.097 Uiso 0.36(2) 1 calc R U P D 2
H75F H 0.269361 0.490834 0.225523 0.097 Uiso 0.36(2) 1 calc R U P D 2
C76X C 0.3312(10) 0.4993(8) 0.3268(10) 0.082(6) Uani 0.36(2) 1 d D U P D 2
H76D H 0.374907 0.506460 0.319774 0.123 Uiso 0.36(2) 1 calc R U P D 2
H76E H 0.303878 0.540142 0.313048 0.123 Uiso 0.36(2) 1 calc R U P D 2
H76F H 0.334011 0.494171 0.366569 0.123 Uiso 0.36(2) 1 calc R U P D 2
C77 C 0.50654(13) 0.31966(16) 0.40465(12) 0.0370(6) Uani 1 1 d . . . . .
H77A H 0.498938 0.298918 0.439416 0.044 Uiso 1 1 calc R U . . .
H77B H 0.513435 0.370916 0.411219 0.044 Uiso 1 1 calc R U . . .
C78 C 0.59119(13) 0.22271(15) 0.41494(11) 0.0326(6) Uani 1 1 d . . . . .
C79 C 0.56989(13) 0.28894(15) 0.39460(11) 0.0347(6) Uani 1 1 d . . . . .
C80 C 0.61019(14) 0.32847(16) 0.36864(12) 0.0381(6) Uani 1 1 d . . . . .
H80 H 0.595799 0.373533 0.354169 0.046 Uiso 1 1 calc R U . . .
C81 C 0.67137(14) 0.30422(17) 0.36302(12) 0.0399(7) Uani 1 1 d . . . . .
C82 C 0.69161(14) 0.23864(16) 0.38550(12) 0.0384(6) Uani 1 1 d . . . . .
H82 H 0.733512 0.221932 0.383100 0.046 Uiso 1 1 calc R U . . .
C83 C 0.65269(13) 0.19654(15) 0.41139(12) 0.0344(6) Uani 1 1 d . . . . .
C84 C 0.71454(16) 0.3517(2) 0.33514(15) 0.0522(8) Uani 1 1 d . . . . .
C85 C 0.6769(2) 0.3753(3) 0.2789(2) 0.0987(19) Uani 1 1 d . . . . .
H85A H 0.662327 0.333802 0.255959 0.148 Uiso 1 1 calc R U . . .
H85B H 0.704957 0.404412 0.261008 0.148 Uiso 1 1 calc R U . . .
H85C H 0.638934 0.402982 0.283336 0.148 Uiso 1 1 calc R U . . .
C86 C 0.7364(2) 0.4159(2) 0.3726(2) 0.0857(15) Uani 1 1 d . . . . .
H86A H 0.698047 0.442709 0.377232 0.128 Uiso 1 1 calc R U . . .
H86B H 0.764509 0.446091 0.355654 0.128 Uiso 1 1 calc R U . . .
H86C H 0.760400 0.399629 0.408761 0.128 Uiso 1 1 calc R U . . .
C87 C 0.77561(18) 0.3124(2) 0.32677(18) 0.0652(11) Uani 1 1 d . . . . .
H87A H 0.802048 0.298802 0.362786 0.098 Uiso 1 1 calc R U . . .
H87B H 0.801060 0.343272 0.307686 0.098 Uiso 1 1 calc R U . . .
H87C H 0.762677 0.269932 0.304514 0.098 Uiso 1 1 calc R U . . .
C88 C 0.67211(13) 0.12335(15) 0.43402(12) 0.0362(6) Uani 1 1 d . . . . .
H88A H 0.654712 0.116661 0.467798 0.043 Uiso 1 1 calc R U . . .
H88B H 0.650464 0.088302 0.406532 0.043 Uiso 1 1 calc R U . . .
N1 N 0.78684(11) 0.25028(13) 0.52253(10) 0.0383(5) Uani 1 1 d . . . . .
C89 C 0.82675(16) 0.2741(2) 0.50394(14) 0.0503(8) Uani 1 1 d . . . . .
C90 C 0.8795(2) 0.3060(3) 0.4828(2) 0.0986(19) Uani 1 1 d . . . . .
H90A H 0.864165 0.349678 0.463097 0.118 Uiso 1 1 calc R U . . .
H90B H 0.894121 0.273066 0.457381 0.118 Uiso 1 1 calc R U . . .
H90C H 0.915871 0.316682 0.513603 0.118 Uiso 1 1 calc R U . . .
N2 N 0.41416(12) 0.19908(13) 0.44654(10) 0.0377(5) Uani 1 1 d . . . . .
C91 C 0.36908(15) 0.21963(17) 0.45838(14) 0.0441(7) Uani 1 1 d . . . . .
C92 C 0.31000(19) 0.2438(3) 0.4749(3) 0.0974(19) Uani 1 1 d . . . . .
H92A H 0.279308 0.204431 0.472536 0.117 Uiso 1 1 calc R U . . .
H92B H 0.290043 0.281872 0.450238 0.117 Uiso 1 1 calc R U . . .
H92C H 0.321043 0.261308 0.512962 0.117 Uiso 1 1 calc R U . . .
N3 N 0.5155(3) 0.4895(3) 0.26332(19) 0.1051(15) Uani 1 1 d D . . . .
C93 C 0.5011(2) 0.4324(3) 0.25079(16) 0.0689(11) Uani 1 1 d D . . . .
C94 C 0.4840(2) 0.3608(2) 0.23613(16) 0.0712(12) Uani 1 1 d D . . . .
H94A H 0.436649 0.355444 0.229534 0.107 Uiso 1 1 calc R U . . .
H94B H 0.504607 0.329540 0.266313 0.107 Uiso 1 1 calc R U . . .
H94C H 0.499052 0.348446 0.202517 0.107 Uiso 1 1 calc R U . . .
N4 N 0.4222(4) 0.7783(3) 0.2730(2) 0.149(3) Uani 1 1 d D . . . .
C95 C 0.3987(3) 0.7303(3) 0.2894(2) 0.0951(18) Uani 1 1 d D . . . .
C96 C 0.3705(2) 0.6706(3) 0.30963(18) 0.0885(16) Uani 1 1 d D . . . .
H96A H 0.400018 0.652914 0.342944 0.133 Uiso 1 1 calc R U . . .
H96B H 0.363136 0.633534 0.281366 0.133 Uiso 1 1 calc R U . . .
H96C H 0.328953 0.683958 0.318591 0.133 Uiso 1 1 calc R U . . .
N5 N 0.6833(2) 0.1230(3) 0.26218(18) 0.1069(16) Uani 1 1 d D . . . .
C97 C 0.6333(2) 0.1423(2) 0.26730(16) 0.0677(11) Uani 1 1 d D . . . .
C98 C 0.57117(18) 0.1669(2) 0.27371(16) 0.0639(10) Uani 1 1 d D . . . .
H98A H 0.576934 0.207442 0.298833 0.096 Uiso 1 1 calc R U . . .
H98B H 0.548653 0.128972 0.289033 0.096 Uiso 1 1 calc R U . . .
H98C H 0.545263 0.181090 0.237656 0.096 Uiso 1 1 calc R U . . .
N6 N 0.0280(2) 0.5294(2) 0.27449(19) 0.1014(15) Uani 1 1 d D . . . .
C99 C 0.0484(2) 0.4967(3) 0.2425(2) 0.0789(14) Uani 1 1 d D . . . .
C100 C 0.0731(2) 0.4555(2) 0.20318(18) 0.0808(13) Uani 1 1 d D . . . .
H10D H 0.042609 0.457682 0.167294 0.121 Uiso 1 1 calc R U . . .
H10E H 0.078092 0.406363 0.215721 0.121 Uiso 1 1 calc R U . . .
H10F H 0.115394 0.474212 0.199560 0.121 Uiso 1 1 calc R U . . .
N7 N 0.2607(4) 0.3266(5) 0.5978(4) 0.100(3) Uani 0.5 1 d D U P . .
C101 C 0.2789(4) 0.3481(6) 0.6414(4) 0.082(3) Uani 0.5 1 d D U P . .
C102 C 0.3048(5) 0.3715(6) 0.6962(4) 0.103(3) Uani 0.5 1 d D U P . .
H10G H 0.339764 0.339616 0.713894 0.155 Uiso 0.5 1 calc R U P . .
H10H H 0.270341 0.371680 0.717335 0.155 Uiso 0.5 1 calc R U P . .
H10I H 0.322220 0.419388 0.695225 0.155 Uiso 0.5 1 calc R U P . .
N8 N 0.0489(5) 0.6514(8) 0.6128(6) 0.176(7) Uani 0.5 1 d D . P . .
C103 C 0.0656(5) 0.5940(9) 0.6297(5) 0.134(7) Uani 0.5 1 d D . P . .
C104 C 0.0848(5) 0.5269(7) 0.6564(5) 0.114(5) Uani 0.5 1 d D . P . .
H10J H 0.121823 0.534033 0.687335 0.172 Uiso 0.5 1 calc R U P . .
H10K H 0.097193 0.494311 0.629668 0.172 Uiso 0.5 1 calc R U P . .
H10L H 0.048207 0.507009 0.670106 0.172 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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
O9 Mo1 O1 103.59(10) . . ?
O9 Mo1 O3 99.54(10) . . ?
O1 Mo1 O3 156.87(8) . . ?
O9 Mo1 O4 99.09(9) . . ?
O1 Mo1 O4 90.18(8) . . ?
O3 Mo1 O4 85.89(8) . . ?
O9 Mo1 O2 95.61(9) . . ?
O1 Mo1 O2 90.11(9) . . ?
O3 Mo1 O2 87.89(9) . . ?
O4 Mo1 O2 164.80(8) . . ?
O9 Mo1 N1 177.07(9) . . ?
O1 Mo1 N1 77.50(8) . . ?
O3 Mo1 N1 79.42(8) . . ?
O4 Mo1 N1 83.59(8) . . ?
O2 Mo1 N1 81.64(8) . . ?
O10 Mo2 O5 103.37(9) . . ?
O10 Mo2 O8 98.86(9) . . ?
O5 Mo2 O8 90.40(8) . . ?
O10 Mo2 O7 99.44(9) . . ?
O5 Mo2 O7 157.19(8) . . ?
O8 Mo2 O7 85.98(8) . . ?
O10 Mo2 O6 95.54(9) . . ?
O5 Mo2 O6 90.86(8) . . ?
O8 Mo2 O6 164.84(8) . . ?
O7 Mo2 O6 87.02(8) . . ?
O10 Mo2 N2 176.22(9) . . ?
O5 Mo2 N2 78.10(8) . . ?
O8 Mo2 N2 84.56(8) . . ?
O7 Mo2 N2 79.13(8) . . ?
O6 Mo2 N2 80.93(8) . . ?
C1 O1 Mo1 137.69(18) . . ?
C12 O2 Mo1 135.23(19) . . ?
C23 O3 Mo1 134.08(17) . . ?
C34 O4 Mo1 127.64(17) . . ?
C45 O5 Mo2 137.38(17) . . ?
C56 O6 Mo2 136.38(19) . . ?
C67 O7 Mo2 135.12(16) . . ?
C78 O8 Mo2 128.24(17) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 118.9(3) . . ?
C2 C1 C6 122.1(3) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C88 120.5(3) . . ?
C1 C2 C88 121.3(3) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 122.0(3) . . ?
C3 C4 C7 120.7(3) . . ?
C4 C5 C6 123.3(3) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C11 119.4(3) . . ?
C1 C6 C11 123.5(3) . . ?
C9 C7 C8 112.5(4) . . ?
C9 C7 C10 108.3(3) . . ?
C8 C7 C10 106.4(4) . . ?
C9 C7 C4 107.7(3) . . ?
C8 C7 C4 110.5(3) . . ?
C10 C7 C4 111.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 113.6(3) . . ?
C6 C11 H11A 108.8 . . ?
C13 C11 H11A 108.8 . . ?
C6 C11 H11B 108.8 . . ?
C13 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C12 C17 119.4(3) . . ?
O2 C12 C13 118.4(3) . . ?
C17 C12 C13 122.2(3) . . ?
C14 C13 C12 117.9(3) . . ?
C14 C13 C11 122.3(3) . . ?
C12 C13 C11 119.8(3) . . ?
C13 C14 C15 122.5(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C18 122.6(3) . . ?
C14 C15 C18 120.2(3) . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C12 117.7(3) . . ?
C16 C17 C22 122.1(3) . . ?
C12 C17 C22 120.1(3) . . ?
C21X C18 C20X 112.0(9) . . ?
C19 C18 C21 113.3(10) . . ?
C19 C18 C15 116.0(8) . . ?
C21X C18 C15 113.9(8) . . ?
C20X C18 C15 113.6(6) . . ?
C21 C18 C15 111.0(6) . . ?
C21X C18 C19X 105.3(8) . . ?
C20X C18 C19X 105.7(7) . . ?
C15 C18 C19X 105.3(5) . . ?
C19 C18 C20 110.0(8) . . ?
C21 C18 C20 102.2(8) . . ?
C15 C18 C20 102.9(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19X H19D 109.5 . . ?
C18 C19X H19E 109.5 . . ?
H19D C19X H19E 109.5 . . ?
C18 C19X H19F 109.5 . . ?
H19D C19X H19F 109.5 . . ?
H19E C19X H19F 109.5 . . ?
C18 C20X H20D 109.5 . . ?
C18 C20X H20E 109.5 . . ?
H20D C20X H20E 109.5 . . ?
C18 C20X H20F 109.5 . . ?
H20D C20X H20F 109.5 . . ?
H20E C20X H20F 109.5 . . ?
C18 C21X H21D 109.5 . . ?
C18 C21X H21E 109.5 . . ?
H21D C21X H21E 109.5 . . ?
C18 C21X H21F 109.5 . . ?
H21D C21X H21F 109.5 . . ?
H21E C21X H21F 109.5 . . ?
C17 C22 C24 110.9(2) . . ?
C17 C22 H22A 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C24 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C24 119.2(3) . . ?
O3 C23 C28 119.9(3) . . ?
C24 C23 C28 120.8(3) . . ?
C25 C24 C23 118.7(3) . . ?
C25 C24 C22 119.4(3) . . ?
C23 C24 C22 121.7(3) . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 122.3(3) . . ?
C25 C26 C29 120.8(3) . . ?
C28 C27 C26 123.4(3) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C27 C28 C23 117.6(3) . . ?
C27 C28 C33 118.6(3) . . ?
C23 C28 C33 123.2(3) . . ?
C32X C29 C30X 112.8(11) . . ?
C30 C29 C31 112.0(6) . . ?
C32X C29 C26 108.8(7) . . ?
C30 C29 C26 110.9(6) . . ?
C30X C29 C26 112.6(12) . . ?
C31 C29 C26 113.5(4) . . ?
C30 C29 C32 105.8(6) . . ?
C31 C29 C32 106.7(5) . . ?
C26 C29 C32 107.5(4) . . ?
C32X C29 C31X 110.0(8) . . ?
C30X C29 C31X 104.4(9) . . ?
C26 C29 C31X 107.9(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30X H30D 109.5 . . ?
C29 C30X H30E 109.5 . . ?
H30D C30X H30E 109.5 . . ?
C29 C30X H30F 109.5 . . ?
H30D C30X H30F 109.5 . . ?
H30E C30X H30F 109.5 . . ?
C29 C31X H31D 109.5 . . ?
C29 C31X H31E 109.5 . . ?
H31D C31X H31E 109.5 . . ?
C29 C31X H31F 109.5 . . ?
H31D C31X H31F 109.5 . . ?
H31E C31X H31F 109.5 . . ?
C29 C32X H32D 109.5 . . ?
C29 C32X H32E 109.5 . . ?
H32D C32X H32E 109.5 . . ?
C29 C32X H32F 109.5 . . ?
H32D C32X H32F 109.5 . . ?
H32E C32X H32F 109.5 . . ?
C28 C33 C35 120.0(3) . . ?
C28 C33 H33A 107.3 . . ?
C35 C33 H33A 107.3 . . ?
C28 C33 H33B 107.3 . . ?
C35 C33 H33B 107.3 . . ?
H33A C33 H33B 106.9 . . ?
O4 C34 C35 119.1(2) . . ?
O4 C34 C39 118.9(3) . . ?
C35 C34 C39 122.0(3) . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 C33 121.5(3) . . ?
C36 C35 C33 120.2(3) . . ?
C35 C36 C37 122.2(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 117.4(3) . . ?
C36 C37 C40 121.1(3) . . ?
C38 C37 C40 121.3(3) . . ?
C39 C38 C37 122.8(3) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C34 117.5(3) . . ?
C38 C39 C44 123.9(3) . . ?
C34 C39 C44 118.6(2) . . ?
C41 C40 C42 111.2(10) . . ?
C43X C40 C41X 111.4(12) . . ?
C43X C40 C37 113.1(9) . . ?
C41 C40 C37 112.3(11) . . ?
C42 C40 C37 114.5(5) . . ?
C41X C40 C37 111.7(14) . . ?
C41 C40 C43 108.1(8) . . ?
C42 C40 C43 105.2(5) . . ?
C37 C40 C43 104.9(5) . . ?
C43X C40 C42X 114.0(9) . . ?
C41X C40 C42X 102.1(11) . . ?
C37 C40 C42X 103.8(7) . . ?
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 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C46 C44 C39 116.1(2) . . ?
C46 C44 H44A 108.3 . . ?
C39 C44 H44A 108.3 . . ?
C46 C44 H44B 108.3 . . ?
C39 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 O5 118.8(2) . . ?
C46 C45 C50 121.9(3) . . ?
O5 C45 C50 119.3(3) . . ?
C45 C46 C47 118.4(3) . . ?
C45 C46 C44 121.6(3) . . ?
C47 C46 C44 120.0(3) . . ?
C48 C47 C46 122.2(3) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C49 117.2(3) . . ?
C47 C48 C51 122.1(3) . . ?
C49 C48 C51 120.7(3) . . ?
C48 C49 C50 123.1(3) . . ?
C48 C49 H49 118.4 . . ?
C50 C49 H49 118.4 . . ?
C49 C50 C45 117.3(3) . . ?
C49 C50 C55 119.6(3) . . ?
C45 C50 C55 123.1(3) . . ?
C54 C51 C53 109.4(4) . . ?
C54 C51 C48 110.4(3) . . ?
C53 C51 C48 108.4(3) . . ?
C54 C51 C52 109.8(4) . . ?
C53 C51 C52 107.0(4) . . ?
C48 C51 C52 111.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 C57 114.0(3) . . ?
C50 C55 H55A 108.7 . . ?
C57 C55 H55A 108.7 . . ?
C50 C55 H55B 108.7 . . ?
C57 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
O6 C56 C57 118.2(3) . . ?
O6 C56 C61 119.0(2) . . ?
C57 C56 C61 122.7(3) . . ?
C56 C57 C58 117.9(3) . . ?
C56 C57 C55 120.2(3) . . ?
C58 C57 C55 121.9(3) . . ?
C59 C58 C57 122.1(3) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C58 C59 C60 117.6(3) . . ?
C58 C59 C62 122.7(3) . . ?
C60 C59 C62 119.7(3) . . ?
C61 C60 C59 122.4(3) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C56 C61 C60 117.2(3) . . ?
C56 C61 C66 121.0(3) . . ?
C60 C61 C66 121.8(3) . . ?
C63 C62 C64 109.1(3) . . ?
C63 C62 C65 107.2(3) . . ?
C64 C62 C65 109.7(3) . . ?
C63 C62 C59 111.6(3) . . ?
C64 C62 C59 108.7(3) . . ?
C65 C62 C59 110.5(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C66 C68 112.6(2) . . ?
C61 C66 H66A 109.1 . . ?
C68 C66 H66A 109.1 . . ?
C61 C66 H66B 109.1 . . ?
C68 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
O7 C67 C72 119.3(2) . . ?
O7 C67 C68 119.5(3) . . ?
C72 C67 C68 121.2(3) . . ?
C69 C68 C67 118.2(3) . . ?
C69 C68 C66 119.9(3) . . ?
C67 C68 C66 121.7(3) . . ?
C68 C69 C70 122.7(3) . . ?
C68 C69 H69 118.6 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 116.8(3) . . ?
C71 C70 C73 121.4(3) . . ?
C69 C70 C73 121.8(3) . . ?
C70 C71 C72 123.1(3) . . ?
C70 C71 H71 118.5 . . ?
C72 C71 H71 118.5 . . ?
C71 C72 C67 117.7(3) . . ?
C71 C72 C77 119.0(3) . . ?
C67 C72 C77 122.8(3) . . ?
C76 C73 C75 113.3(5) . . ?
C74X C73 C75X 109.4(8) . . ?
C76 C73 C70 109.7(4) . . ?
C75 C73 C70 107.7(5) . . ?
C74X C73 C70 111.9(7) . . ?
C75X C73 C70 111.6(9) . . ?
C76 C73 C74 108.7(4) . . ?
C75 C73 C74 107.6(5) . . ?
C70 C73 C74 109.7(4) . . ?
C74X C73 C76X 106.2(9) . . ?
C75X C73 C76X 104.8(10) . . ?
C70 C73 C76X 112.7(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C74X H74D 109.5 . . ?
C73 C74X H74E 109.5 . . ?
H74D C74X H74E 109.5 . . ?
C73 C74X H74F 109.5 . . ?
H74D C74X H74F 109.5 . . ?
H74E C74X H74F 109.5 . . ?
C73 C75X H75D 109.5 . . ?
C73 C75X H75E 109.5 . . ?
H75D C75X H75E 109.5 . . ?
C73 C75X H75F 109.5 . . ?
H75D C75X H75F 109.5 . . ?
H75E C75X H75F 109.5 . . ?
C73 C76X H76D 109.5 . . ?
C73 C76X H76E 109.5 . . ?
H76D C76X H76E 109.5 . . ?
C73 C76X H76F 109.5 . . ?
H76D C76X H76F 109.5 . . ?
H76E C76X H76F 109.5 . . ?
C72 C77 C79 119.7(2) . . ?
C72 C77 H77A 107.4 . . ?
C79 C77 H77A 107.4 . . ?
C72 C77 H77B 107.4 . . ?
C79 C77 H77B 107.4 . . ?
H77A C77 H77B 106.9 . . ?
O8 C78 C79 119.6(2) . . ?
O8 C78 C83 118.7(2) . . ?
C79 C78 C83 121.7(2) . . ?
C80 C79 C78 118.3(3) . . ?
C80 C79 C77 120.8(3) . . ?
C78 C79 C77 120.8(2) . . ?
C79 C80 C81 122.2(3) . . ?
C79 C80 H80 118.9 . . ?
C81 C80 H80 118.9 . . ?
C82 C81 C80 117.6(3) . . ?
C82 C81 C84 122.7(3) . . ?
C80 C81 C84 119.6(3) . . ?
C81 C82 C83 122.4(3) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C78 117.7(3) . . ?
C82 C83 C88 123.7(2) . . ?
C78 C83 C88 118.6(2) . . ?
C85 C84 C87 107.9(3) . . ?
C85 C84 C86 110.6(4) . . ?
C87 C84 C86 108.3(3) . . ?
C85 C84 C81 109.9(3) . . ?
C87 C84 C81 111.5(3) . . ?
C86 C84 C81 108.6(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C2 C88 C83 117.0(2) . . ?
C2 C88 H88A 108.1 . . ?
C83 C88 H88A 108.1 . . ?
C2 C88 H88B 108.1 . . ?
C83 C88 H88B 108.1 . . ?
H88A C88 H88B 107.3 . . ?
C89 N1 Mo1 159.7(3) . . ?
N1 C89 C90 177.1(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N2 Mo2 158.5(2) . . ?
N2 C91 C92 177.8(4) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N3 C93 C94 178.9(5) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N4 C95 C96 179.1(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 C98 179.6(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N6 C99 C100 179.2(6) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N7 C101 C102 176.3(12) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
N8 C103 C104 173.5(15) . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 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 O9 1.684(2) . ?
Mo1 O1 1.892(2) . ?
Mo1 O3 1.914(2) . ?
Mo1 O4 1.915(2) . ?
Mo1 O2 1.925(2) . ?
Mo1 N1 2.411(2) . ?
Mo2 O10 1.6862(19) . ?
Mo2 O5 1.882(2) . ?
Mo2 O8 1.9178(19) . ?
Mo2 O7 1.918(2) . ?
Mo2 O6 1.919(2) . ?
Mo2 N2 2.439(2) . ?
O1 C1 1.383(3) . ?
O2 C12 1.367(3) . ?
O3 C23 1.371(3) . ?
O4 C34 1.376(3) . ?
O5 C45 1.386(3) . ?
O6 C56 1.366(3) . ?
O7 C67 1.373(3) . ?
O8 C78 1.373(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.389(4) . ?
C2 C88 1.518(4) . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 C7 1.540(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.513(5) . ?
C7 C9 1.515(6) . ?
C7 C8 1.517(5) . ?
C7 C10 1.535(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.393(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.402(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 C18 1.529(4) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9500 . ?
C17 C22 1.513(4) . ?
C18 C19 1.483(10) . ?
C18 C21X 1.518(10) . ?
C18 C20X 1.519(9) . ?
C18 C21 1.526(10) . ?
C18 C19X 1.595(9) . ?
C18 C20 1.610(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19X H19D 0.9800 . ?
C19X H19E 0.9800 . ?
C19X H19F 0.9800 . ?
C20X H20D 0.9800 . ?
C20X H20E 0.9800 . ?
C20X H20F 0.9800 . ?
C21X H21D 0.9800 . ?
C21X H21E 0.9800 . ?
C21X H21F 0.9800 . ?
C22 C24 1.524(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.399(4) . ?
C23 C28 1.409(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 C29 1.534(5) . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 C33 1.510(4) . ?
C29 C32X 1.481(11) . ?
C29 C30 1.502(8) . ?
C29 C30X 1.518(12) . ?
C29 C31 1.523(7) . ?
C29 C32 1.568(7) . ?
C29 C31X 1.583(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C30X H30D 0.9800 . ?
C30X H30E 0.9800 . ?
C30X H30F 0.9800 . ?
C31X H31D 0.9800 . ?
C31X H31E 0.9800 . ?
C31X H31F 0.9800 . ?
C32X H32D 0.9800 . ?
C32X H32E 0.9800 . ?
C32X H32F 0.9800 . ?
C33 C35 1.512(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.389(4) . ?
C34 C39 1.405(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C40 1.535(4) . ?
C38 C39 1.386(4) . ?
C38 H38 0.9500 . ?
C39 C44 1.519(4) . ?
C40 C43X 1.462(12) . ?
C40 C41 1.514(10) . ?
C40 C42 1.523(8) . ?
C40 C41X 1.534(12) . ?
C40 C43 1.584(8) . ?
C40 C42X 1.600(12) . ?
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 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 C46 1.514(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.384(4) . ?
C45 C50 1.400(4) . ?
C46 C47 1.401(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C48 C51 1.538(4) . ?
C49 C50 1.395(4) . ?
C49 H49 0.9500 . ?
C50 C55 1.514(4) . ?
C51 C54 1.504(5) . ?
C51 C53 1.514(5) . ?
C51 C52 1.541(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
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 C57 1.520(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.387(4) . ?
C56 C61 1.394(4) . ?
C57 C58 1.398(4) . ?
C58 C59 1.390(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.403(4) . ?
C59 C62 1.539(4) . ?
C60 C61 1.397(4) . ?
C60 H60 0.9500 . ?
C61 C66 1.519(4) . ?
C62 C63 1.527(4) . ?
C62 C64 1.533(5) . ?
C62 C65 1.538(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C68 1.519(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.397(4) . ?
C67 C68 1.402(4) . ?
C68 C69 1.388(4) . ?
C69 C70 1.397(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(4) . ?
C70 C73 1.538(4) . ?
C71 C72 1.396(4) . ?
C71 H71 0.9500 . ?
C72 C77 1.510(4) . ?
C73 C76 1.507(7) . ?
C73 C75 1.510(8) . ?
C73 C74X 1.520(10) . ?
C73 C75X 1.530(12) . ?
C73 C74 1.551(6) . ?
C73 C76X 1.583(11) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C74X H74D 0.9800 . ?
C74X H74E 0.9800 . ?
C74X H74F 0.9800 . ?
C75X H75D 0.9800 . ?
C75X H75E 0.9800 . ?
C75X H75F 0.9800 . ?
C76X H76D 0.9800 . ?
C76X H76E 0.9800 . ?
C76X H76F 0.9800 . ?
C77 C79 1.522(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.390(4) . ?
C78 C83 1.405(4) . ?
C79 C80 1.387(4) . ?
C80 C81 1.401(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.391(4) . ?
C81 C84 1.541(4) . ?
C82 C83 1.393(4) . ?
C82 H82 0.9500 . ?
C83 C88 1.519(4) . ?
C84 C85 1.517(5) . ?
C84 C87 1.536(5) . ?
C84 C86 1.539(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
N1 C89 1.133(4) . ?
C89 C90 1.456(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N2 C91 1.120(4) . ?
C91 C92 1.462(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
N3 C93 1.147(6) . ?
C93 C94 1.431(6) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
N4 C95 1.149(7) . ?
C95 C96 1.418(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N5 C97 1.145(5) . ?
C97 C98 1.428(5) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N6 C99 1.159(6) . ?
C99 C100 1.427(7) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
N7 C101 1.139(10) . ?
C101 C102 1.424(11) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
N8 C103 1.190(13) . ?
C103 C104 1.450(12) . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C96 H96C O3 0.98 2.44 3.323(5) 149.7 3_666 yes
C98 H98B O10 0.98 2.66 3.527(4) 148.1 . yes
C100 H10D O10 0.98 2.58 3.285(5) 129.0 2 yes
C100 H10E N4 0.98 2.44 3.407(7) 167.7 2_545 yes
C102 H10H N5 0.98 2.34 3.314(10) 175.6 4_566 yes
C104 H10L N6 0.98 2.42 3.380(12) 165.7 3_566 yes
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
O9 Mo1 O1 C1 -168.4(3) . . . . ?
O3 Mo1 O1 C1 12.3(4) . . . . ?
O4 Mo1 O1 C1 92.2(3) . . . . ?
O2 Mo1 O1 C1 -72.6(3) . . . . ?
N1 Mo1 O1 C1 8.8(3) . . . . ?
O10 Mo2 O5 C45 -167.8(3) . . . . ?
O8 Mo2 O5 C45 93.0(3) . . . . ?
O7 Mo2 O5 C45 12.4(4) . . . . ?
O6 Mo2 O5 C45 -71.9(3) . . . . ?
N2 Mo2 O5 C45 8.6(3) . . . . ?
Mo1 O1 C1 C2 -98.2(3) . . . . ?
Mo1 O1 C1 C6 82.4(4) . . . . ?
O1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
O1 C1 C2 C88 0.3(4) . . . . ?
C6 C1 C2 C88 179.6(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C88 C2 C3 C4 -179.4(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C7 -177.7(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C7 C4 C5 C6 178.1(3) . . . . ?
C4 C5 C6 C1 0.2(5) . . . . ?
C4 C5 C6 C11 -178.8(3) . . . . ?
O1 C1 C6 C5 178.5(3) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
O1 C1 C6 C11 -2.6(5) . . . . ?
C2 C1 C6 C11 178.1(3) . . . . ?
C5 C4 C7 C9 -95.0(4) . . . . ?
C3 C4 C7 C9 82.9(4) . . . . ?
C5 C4 C7 C8 141.7(4) . . . . ?
C3 C4 C7 C8 -40.4(5) . . . . ?
C5 C4 C7 C10 23.7(5) . . . . ?
C3 C4 C7 C10 -158.4(3) . . . . ?
C5 C6 C11 C13 89.4(4) . . . . ?
C1 C6 C11 C13 -89.5(4) . . . . ?
Mo1 O2 C12 C17 90.3(3) . . . . ?
Mo1 O2 C12 C13 -89.4(3) . . . . ?
O2 C12 C13 C14 -179.3(3) . . . . ?
C17 C12 C13 C14 1.1(5) . . . . ?
O2 C12 C13 C11 0.0(4) . . . . ?
C17 C12 C13 C11 -179.6(3) . . . . ?
C6 C11 C13 C14 -88.4(4) . . . . ?
C6 C11 C13 C12 92.3(4) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C11 C13 C14 C15 179.3(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C13 C14 C15 C18 179.5(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C18 C15 C16 C17 -179.1(3) . . . . ?
C15 C16 C17 C12 0.6(5) . . . . ?
C15 C16 C17 C22 -178.4(3) . . . . ?
O2 C12 C17 C16 179.7(3) . . . . ?
C13 C12 C17 C16 -0.7(4) . . . . ?
O2 C12 C17 C22 -1.3(4) . . . . ?
C13 C12 C17 C22 178.3(3) . . . . ?
C16 C15 C18 C19 -141.5(13) . . . . ?
C14 C15 C18 C19 40.3(13) . . . . ?
C16 C15 C18 C21X -4.7(10) . . . . ?
C14 C15 C18 C21X 177.2(9) . . . . ?
C16 C15 C18 C20X 125.2(11) . . . . ?
C14 C15 C18 C20X -53.0(12) . . . . ?
C16 C15 C18 C21 -10.4(8) . . . . ?
C14 C15 C18 C21 171.5(8) . . . . ?
C16 C15 C18 C19X -119.5(6) . . . . ?
C14 C15 C18 C19X 62.3(6) . . . . ?
C16 C15 C18 C20 98.3(7) . . . . ?
C14 C15 C18 C20 -79.9(7) . . . . ?
C16 C17 C22 C24 87.5(3) . . . . ?
C12 C17 C22 C24 -91.5(3) . . . . ?
Mo1 O3 C23 C24 -91.2(3) . . . . ?
Mo1 O3 C23 C28 85.5(3) . . . . ?
O3 C23 C24 C25 -178.6(3) . . . . ?
C28 C23 C24 C25 4.7(4) . . . . ?
O3 C23 C24 C22 7.2(4) . . . . ?
C28 C23 C24 C22 -169.5(3) . . . . ?
C17 C22 C24 C25 -86.0(3) . . . . ?
C17 C22 C24 C23 88.2(3) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C22 C24 C25 C26 172.4(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C24 C25 C26 C29 -177.9(3) . . . . ?
C25 C26 C27 C28 1.2(5) . . . . ?
C29 C26 C27 C28 178.0(3) . . . . ?
C26 C27 C28 C23 1.5(4) . . . . ?
C26 C27 C28 C33 -170.3(3) . . . . ?
O3 C23 C28 C27 178.8(3) . . . . ?
C24 C23 C28 C27 -4.5(4) . . . . ?
O3 C23 C28 C33 -9.8(4) . . . . ?
C24 C23 C28 C33 166.9(3) . . . . ?
C27 C26 C29 C32X -73.4(11) . . . . ?
C25 C26 C29 C32X 103.3(11) . . . . ?
C27 C26 C29 C30 134.9(6) . . . . ?
C25 C26 C29 C30 -48.3(7) . . . . ?
C27 C26 C29 C30X 160.7(10) . . . . ?
C25 C26 C29 C30X -22.6(11) . . . . ?
C27 C26 C29 C31 7.8(7) . . . . ?
C25 C26 C29 C31 -175.5(6) . . . . ?
C27 C26 C29 C32 -109.9(6) . . . . ?
C25 C26 C29 C32 66.8(6) . . . . ?
C27 C26 C29 C31X 45.9(8) . . . . ?
C25 C26 C29 C31X -137.3(8) . . . . ?
C27 C28 C33 C35 -139.7(3) . . . . ?
C23 C28 C33 C35 49.0(4) . . . . ?
Mo1 O4 C34 C35 86.6(3) . . . . ?
Mo1 O4 C34 C39 -94.5(3) . . . . ?
O4 C34 C35 C36 -179.4(3) . . . . ?
C39 C34 C35 C36 1.9(4) . . . . ?
O4 C34 C35 C33 6.0(4) . . . . ?
C39 C34 C35 C33 -172.8(3) . . . . ?
C28 C33 C35 C34 -93.6(4) . . . . ?
C28 C33 C35 C36 91.8(3) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C33 C35 C36 C37 173.3(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C35 C36 C37 C40 -176.0(3) . . . . ?
C36 C37 C38 C39 1.5(5) . . . . ?
C40 C37 C38 C39 177.3(3) . . . . ?
C37 C38 C39 C34 -1.0(4) . . . . ?
C37 C38 C39 C44 178.1(3) . . . . ?
O4 C34 C39 C38 -179.5(3) . . . . ?
C35 C34 C39 C38 -0.7(4) . . . . ?
O4 C34 C39 C44 1.4(4) . . . . ?
C35 C34 C39 C44 -179.8(3) . . . . ?
C36 C37 C40 C43X 99.0(14) . . . . ?
C38 C37 C40 C43X -76.6(14) . . . . ?
C36 C37 C40 C41 -38.6(10) . . . . ?
C38 C37 C40 C41 145.8(9) . . . . ?
C36 C37 C40 C42 -166.6(7) . . . . ?
C38 C37 C40 C42 17.8(7) . . . . ?
C36 C37 C40 C41X -27.6(10) . . . . ?
C38 C37 C40 C41X 156.8(10) . . . . ?
C36 C37 C40 C43 78.6(5) . . . . ?
C38 C37 C40 C43 -97.1(5) . . . . ?
C36 C37 C40 C42X -136.9(11) . . . . ?
C38 C37 C40 C42X 47.5(11) . . . . ?
C38 C39 C44 C46 23.0(4) . . . . ?
C34 C39 C44 C46 -157.9(3) . . . . ?
Mo2 O5 C45 C46 -98.7(3) . . . . ?
Mo2 O5 C45 C50 80.6(4) . . . . ?
O5 C45 C46 C47 179.5(3) . . . . ?
C50 C45 C46 C47 0.1(4) . . . . ?
O5 C45 C46 C44 -0.4(4) . . . . ?
C50 C45 C46 C44 -179.8(3) . . . . ?
C39 C44 C46 C45 104.7(3) . . . . ?
C39 C44 C46 C47 -75.2(4) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C44 C46 C47 C48 179.6(3) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C46 C47 C48 C51 179.3(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C51 C48 C49 C50 -179.1(3) . . . . ?
C48 C49 C50 C45 -0.1(4) . . . . ?
C48 C49 C50 C55 -179.2(3) . . . . ?
C46 C45 C50 C49 0.1(4) . . . . ?
O5 C45 C50 C49 -179.3(3) . . . . ?
C46 C45 C50 C55 179.1(3) . . . . ?
O5 C45 C50 C55 -0.2(4) . . . . ?
C47 C48 C51 C54 131.6(4) . . . . ?
C49 C48 C51 C54 -49.4(5) . . . . ?
C47 C48 C51 C53 -108.6(4) . . . . ?
C49 C48 C51 C53 70.4(4) . . . . ?
C47 C48 C51 C52 9.1(5) . . . . ?
C49 C48 C51 C52 -171.9(4) . . . . ?
C49 C50 C55 C57 87.6(3) . . . . ?
C45 C50 C55 C57 -91.5(3) . . . . ?
Mo2 O6 C56 C57 -88.4(3) . . . . ?
Mo2 O6 C56 C61 90.7(3) . . . . ?
O6 C56 C57 C58 179.0(3) . . . . ?
C61 C56 C57 C58 -0.1(5) . . . . ?
O6 C56 C57 C55 0.7(4) . . . . ?
C61 C56 C57 C55 -178.4(3) . . . . ?
C50 C55 C57 C56 91.4(3) . . . . ?
C50 C55 C57 C58 -86.8(3) . . . . ?
C56 C57 C58 C59 -1.0(5) . . . . ?
C55 C57 C58 C59 177.2(3) . . . . ?
C57 C58 C59 C60 1.3(5) . . . . ?
C57 C58 C59 C62 -179.5(3) . . . . ?
C58 C59 C60 C61 -0.6(5) . . . . ?
C62 C59 C60 C61 -179.8(3) . . . . ?
O6 C56 C61 C60 -178.3(3) . . . . ?
C57 C56 C61 C60 0.8(5) . . . . ?
O6 C56 C61 C66 -0.2(4) . . . . ?
C57 C56 C61 C66 178.9(3) . . . . ?
C59 C60 C61 C56 -0.4(5) . . . . ?
C59 C60 C61 C66 -178.5(3) . . . . ?
C58 C59 C62 C63 11.4(4) . . . . ?
C60 C59 C62 C63 -169.5(3) . . . . ?
C58 C59 C62 C64 -109.0(3) . . . . ?
C60 C59 C62 C64 70.1(4) . . . . ?
C58 C59 C62 C65 130.6(3) . . . . ?
C60 C59 C62 C65 -50.3(4) . . . . ?
C56 C61 C66 C68 -91.0(3) . . . . ?
C60 C61 C66 C68 87.0(3) . . . . ?
Mo2 O7 C67 C72 86.5(3) . . . . ?
Mo2 O7 C67 C68 -92.9(3) . . . . ?
O7 C67 C68 C69 -174.6(2) . . . . ?
C72 C67 C68 C69 6.0(4) . . . . ?
O7 C67 C68 C66 10.4(4) . . . . ?
C72 C67 C68 C66 -169.0(2) . . . . ?
C61 C66 C68 C69 -90.8(3) . . . . ?
C61 C66 C68 C67 84.1(3) . . . . ?
C67 C68 C69 C70 -2.4(4) . . . . ?
C66 C68 C69 C70 172.6(3) . . . . ?
C68 C69 C70 C71 -1.7(4) . . . . ?
C68 C69 C70 C73 177.5(3) . . . . ?
C69 C70 C71 C72 2.4(4) . . . . ?
C73 C70 C71 C72 -176.8(3) . . . . ?
C70 C71 C72 C67 1.0(4) . . . . ?
C70 C71 C72 C77 -171.4(3) . . . . ?
O7 C67 C72 C71 175.4(2) . . . . ?
C68 C67 C72 C71 -5.3(4) . . . . ?
O7 C67 C72 C77 -12.6(4) . . . . ?
C68 C67 C72 C77 166.8(3) . . . . ?
C71 C70 C73 C76 -38.5(6) . . . . ?
C69 C70 C73 C76 142.4(5) . . . . ?
C71 C70 C73 C75 85.4(6) . . . . ?
C69 C70 C73 C75 -93.8(6) . . . . ?
C71 C70 C73 C74X -127.0(12) . . . . ?
C69 C70 C73 C74X 53.9(12) . . . . ?
C71 C70 C73 C75X 110.2(9) . . . . ?
C69 C70 C73 C75X -69.0(10) . . . . ?
C71 C70 C73 C74 -157.8(6) . . . . ?
C69 C70 C73 C74 23.0(6) . . . . ?
C71 C70 C73 C76X -7.4(13) . . . . ?
C69 C70 C73 C76X 173.4(13) . . . . ?
C71 C72 C77 C79 -134.4(3) . . . . ?
C67 C72 C77 C79 53.6(4) . . . . ?
Mo2 O8 C78 C79 85.6(3) . . . . ?
Mo2 O8 C78 C83 -96.3(3) . . . . ?
O8 C78 C79 C80 -179.8(3) . . . . ?
C83 C78 C79 C80 2.2(4) . . . . ?
O8 C78 C79 C77 5.0(4) . . . . ?
C83 C78 C79 C77 -173.0(3) . . . . ?
C72 C77 C79 C80 89.8(3) . . . . ?
C72 C77 C79 C78 -95.2(3) . . . . ?
C78 C79 C80 C81 -0.8(4) . . . . ?
C77 C79 C80 C81 174.3(3) . . . . ?
C79 C80 C81 C82 -1.2(4) . . . . ?
C79 C80 C81 C84 -178.3(3) . . . . ?
C80 C81 C82 C83 1.9(5) . . . . ?
C84 C81 C82 C83 179.0(3) . . . . ?
C81 C82 C83 C78 -0.7(4) . . . . ?
C81 C82 C83 C88 177.1(3) . . . . ?
O8 C78 C83 C82 -179.5(2) . . . . ?
C79 C78 C83 C82 -1.4(4) . . . . ?
O8 C78 C83 C88 2.6(4) . . . . ?
C79 C78 C83 C88 -179.3(3) . . . . ?
C82 C81 C84 C85 129.5(4) . . . . ?
C80 C81 C84 C85 -53.5(5) . . . . ?
C82 C81 C84 C87 9.8(5) . . . . ?
C80 C81 C84 C87 -173.2(3) . . . . ?
C82 C81 C84 C86 -109.4(4) . . . . ?
C80 C81 C84 C86 67.6(4) . . . . ?
C3 C2 C88 C83 -77.5(4) . . . . ?
C1 C2 C88 C83 104.1(3) . . . . ?
C82 C83 C88 C2 23.0(4) . . . . ?
C78 C83 C88 C2 -159.2(3) . . . . ?
