#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:36:28 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126818.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_7126818
loop_
_publ_author_name
'Rowland, Casey A.'
'Lorzing, Gregory R.'
'Bhattacharjee, Rameswar'
'Caratzoulas, Stavros'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Design and synthesis of aryl-functionalized carbazole-based porous
 coordination cages.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9352
_journal_page_last               9355
_journal_paper_doi               10.1039/d0cc03910a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C242 H146 Mo12 N16 O54'
_chemical_formula_weight         5293.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.318(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.221(4)
_cell_length_b                   23.4873(15)
_cell_length_c                   41.898(2)
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      51.26
_cell_measurement_theta_min      2.59
_cell_volume                     47552(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            103460
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        44.695
_diffrn_reflns_theta_max         44.695
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.739
_exptl_crystal_description       block
_exptl_crystal_F_000             10584
_refine_diff_density_max         1.721
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         18700
_refine_ls_number_restraints     2568
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1558P)²+665.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.3044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10264
_reflns_number_total             18700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric160_a_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_cell_volume        47551(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126818
_shelx_shelxl_version_number     2017/1
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.36466(3) 0.41091(6) 0.51564(4) 0.0586(5) Uani 1 1 d . . . . .
Mo2 Mo 0.39700(3) 0.45356(6) 0.51836(4) 0.0577(5) Uani 1 1 d . . . . .
Mo3 Mo 0.14947(3) 0.44598(6) 0.34263(4) 0.0562(5) Uani 1 1 d . . . . .
Mo4 Mo 0.12034(3) 0.50192(6) 0.29869(4) 0.0565(5) Uani 1 1 d . . . . .
Mo5 Mo 0.23626(3) 0.05583(6) 0.34822(4) 0.0592(5) Uani 1 1 d . . . . .
Mo6 Mo 0.23383(3) 0.00153(6) 0.30643(4) 0.0560(5) Uani 1 1 d . . . . .
O1 O 0.3349(2) 0.4655(4) 0.4705(3) 0.047(3) Uani 1 1 d . U . . .
O2 O 0.3687(2) 0.5094(4) 0.4736(3) 0.048(3) Uani 1 1 d . U . . .
O3 O 0.1818(2) 0.4899(4) 0.3461(3) 0.044(2) Uani 1 1 d . U . . .
O4 O 0.1516(3) 0.5470(4) 0.3001(3) 0.050(3) Uani 1 1 d . U . . .
O5 O 0.3593(2) 0.3545(4) 0.4724(3) 0.048(3) Uani 1 1 d . U . . .
O6 O 0.3930(2) 0.3997(4) 0.4748(3) 0.043(2) Uani 1 1 d . U . . .
O7 O 0.2687(2) 0.1042(4) 0.3535(3) 0.051(3) Uani 1 1 d . U . . .
O8 O 0.2657(2) 0.0477(4) 0.3091(3) 0.046(3) Uani 1 1 d . U . . .
O9 O 0.3925(3) 0.3529(4) 0.5592(3) 0.055(3) Uani 1 1 d . U . . .
O10 O 0.4267(2) 0.3968(4) 0.5622(3) 0.053(3) Uani 1 1 d . U . . .
O11 O 0.3819(2) 0.0991(4) 0.6581(3) 0.039(2) Uani 1 1 d . U . . .
O12 O 0.4118(2) 0.0414(4) 0.7034(3) 0.050(3) Uani 1 1 d . U . . .
O13 O 0.3674(2) 0.4650(4) 0.5580(3) 0.051(3) Uani 1 1 d . U . . .
O14 O 0.4013(2) 0.5097(4) 0.5611(3) 0.053(3) Uani 1 1 d . U . . .
O15 O 0.2960(2) 0.4881(4) 0.6543(3) 0.040(3) Uani 1 1 d . U . . .
O16 O 0.2987(2) 0.5454(4) 0.6982(3) 0.042(3) Uani 1 1 d . U . . .
O17 O 0.1473(2) 0.3913(4) 0.3011(3) 0.045(3) Uani 1 1 d . U . . .
O18 O 0.1172(2) 0.4499(4) 0.2548(3) 0.044(3) Uani 1 1 d . U . . .
O19 O 0.2081(2) 0.1140(4) 0.3050(3) 0.056(3) Uani 1 1 d . U . . .
O20 O 0.2051(2) 0.0568(4) 0.2609(3) 0.051(3) Uani 1 1 d . U . . .
O21 O 0.2653(2) 0.0021(4) 0.3945(3) 0.052(3) Uani 1 1 d . U . . .
O22 O 0.2621(2) -0.0549(4) 0.3502(3) 0.045(3) Uani 1 1 d . U . . .
O23 O 0.3469(2) 0.0030(4) 0.6132(3) 0.051(3) Uani 1 1 d . U . . .
O24 O 0.3771(2) -0.0564(4) 0.6589(3) 0.052(3) Uani 1 1 d . U . . .
O25 O 0.4354(3) 0.5028(5) 0.5234(4) 0.100(4) Uani 1 1 d . . . . .
O26 O 0.0831(3) 0.5577(4) 0.2424(4) 0.093(4) Uani 1 1 d . . . . .
O27 O 0.2332(3) -0.0622(4) 0.2617(3) 0.069(3) Uani 1 1 d . U . . .
N1 N 0.2646(4) 0.6355(6) 0.3318(5) 0.074(4) Uani 1 1 d . U . . .
N2 N 0.3595(3) 0.2196(6) 0.3430(4) 0.069(3) Uani 1 1 d . U . . .
N3 N 0.4895(5) 0.1885(11) 0.6762(8) 0.171(7) Uani 1 1 d . U . . .
N4 N 0.3877(4) 0.6536(6) 0.6780(5) 0.085(4) Uani 1 1 d . U . . .
N5 N 0.1315(4) 0.2659(6) 0.1571(5) 0.078(4) Uani 1 1 d . U . . .
N6 N 0.3461(4) -0.1902(6) 0.5067(5) 0.079(4) Uani 1 1 d . U . . .
N7 N 0.2244(4) -0.0619(7) 0.2037(5) 0.101(4) Uani 1 1 d . U . . .
N8 N 0.2145(4) -0.1390(8) 0.2252(5) 0.108(5) Uani 1 1 d . U . . .
C1 C 0.3434(4) 0.5031(7) 0.4574(5) 0.056(4) Uani 1 1 d . U . . .
C2 C 0.2960(4) 0.5327(7) 0.4081(5) 0.054(4) Uani 1 1 d . U . . .
H2 H 0.289761 0.504068 0.417281 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3238(4) 0.5385(7) 0.4255(5) 0.055(4) Uani 1 1 d . U . . .
C4 C 0.3325(4) 0.5799(7) 0.4097(5) 0.064(4) Uani 1 1 d . U . . .
H4 H 0.351621 0.582908 0.420360 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3141(4) 0.6157(7) 0.3797(5) 0.068(4) Uani 1 1 d . U . . .
H5 H 0.320646 0.644916 0.371337 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2862(5) 0.6091(8) 0.3618(6) 0.068(4) Uani 1 1 d . U . . .
C7 C 0.2759(4) 0.5688(7) 0.3763(5) 0.058(4) Uani 1 1 d . U . . .
C8 C 0.2465(4) 0.5705(6) 0.3523(5) 0.055(4) Uani 1 1 d . U . . .
C9 C 0.2256(4) 0.5460(7) 0.3511(5) 0.059(4) Uani 1 1 d . U . . .
H9 H 0.229752 0.516735 0.369382 0.071 Uiso 1 1 calc R U . . .
C10 C 0.1991(4) 0.5610(7) 0.3253(5) 0.053(4) Uani 1 1 d . U . . .
C11 C 0.1921(4) 0.6027(7) 0.2979(5) 0.066(4) Uani 1 1 d . U . . .
H11 H 0.173214 0.612252 0.278967 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2130(4) 0.6305(7) 0.2986(5) 0.066(4) Uani 1 1 d . U . . .
H12 H 0.208549 0.660752 0.280795 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2397(4) 0.6148(7) 0.3243(5) 0.061(4) Uani 1 1 d . U . . .
C14 C 0.1767(4) 0.5320(8) 0.3251(6) 0.062(4) Uani 1 1 d . U . . .
C15 C 0.2662(4) 0.6772(8) 0.3080(6) 0.079(4) Uani 1 1 d . U . . .
C16 C 0.2563(5) 0.6652(9) 0.2704(6) 0.092(5) Uani 1 1 d . U . . .
H16A H 0.247399 0.629892 0.259070 0.110 Uiso 1 1 calc R U . . .
C17 C 0.2595(5) 0.7068(9) 0.2478(7) 0.099(6) Uani 1 1 d . U . . .
H17 H 0.251900 0.700264 0.220952 0.119 Uiso 1 1 calc R U . . .
C18 C 0.2728(5) 0.7526(10) 0.2647(7) 0.105(6) Uani 1 1 d . U . . .
H18 H 0.275735 0.778782 0.250145 0.126 Uiso 1 1 calc R U . . .
C19 C 0.2832(5) 0.7662(10) 0.3032(8) 0.116(6) Uani 1 1 d . U . . .
H19 H 0.291991 0.801888 0.313792 0.139 Uiso 1 1 calc R U . . .
C20 C 0.2807(5) 0.7272(8) 0.3261(7) 0.098(5) Uani 1 1 d . U . . .
H20 H 0.288492 0.734427 0.352878 0.117 Uiso 1 1 calc R U . . .
C21 C 0.3741(4) 0.3623(8) 0.4601(5) 0.059(4) Uani 1 1 d . U . . .
C22 C 0.3524(4) 0.2801(6) 0.4144(5) 0.057(4) Uani 1 1 d . U . . .
H22 H 0.342714 0.270463 0.425529 0.069 Uiso 1 1 calc R U . . .
C23 C 0.3696(4) 0.3257(7) 0.4281(5) 0.063(4) Uani 1 1 d . U . . .
C24 C 0.3858(4) 0.3336(7) 0.4149(5) 0.059(4) Uani 1 1 d . U . . .
H24 H 0.399450 0.362613 0.426946 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3836(4) 0.3030(7) 0.3860(5) 0.069(4) Uani 1 1 d . U . . .
H25 H 0.394088 0.311962 0.376133 0.083 Uiso 1 1 calc R U . . .
C26 C 0.3654(4) 0.2585(7) 0.3718(5) 0.064(4) Uani 1 1 d . U . . .
C27 C 0.3488(4) 0.2475(7) 0.3843(5) 0.062(4) Uani 1 1 d . U . . .
C28 C 0.3317(4) 0.1959(7) 0.3620(5) 0.059(4) Uani 1 1 d . U . . .
C29 C 0.3115(4) 0.1668(6) 0.3610(5) 0.056(4) Uani 1 1 d . U . . .
H29 H 0.305898 0.177411 0.377375 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2996(4) 0.1224(7) 0.3361(5) 0.065(4) Uani 1 1 d . U . . .
C31 C 0.3075(4) 0.1045(7) 0.3119(5) 0.063(4) Uani 1 1 d . U . . .
H31 H 0.299195 0.072254 0.295385 0.076 Uiso 1 1 calc R U . . .
C32 C 0.3275(4) 0.1350(7) 0.3130(5) 0.057(4) Uani 1 1 d . U . . .
H32 H 0.333817 0.123520 0.297645 0.069 Uiso 1 1 calc R U . . .
C33 C 0.3385(4) 0.1823(7) 0.3364(5) 0.063(4) Uani 1 1 d . U . . .
C34 C 0.2769(4) 0.0874(8) 0.3327(5) 0.068(4) Uani 1 1 d . U . . .
C35 C 0.3702(5) 0.2199(8) 0.3194(6) 0.079(4) Uani 1 1 d . U . . .
C36 C 0.3990(5) 0.2219(9) 0.3405(7) 0.094(5) Uani 1 1 d . U . . .
H36 H 0.410822 0.219078 0.368199 0.113 Uiso 1 1 calc R U . . .
C37 C 0.4093(6) 0.2286(10) 0.3170(8) 0.120(6) Uani 1 1 d . U . . .
H37 H 0.428618 0.232303 0.329504 0.144 Uiso 1 1 calc R U . . .
C38 C 0.3918(6) 0.2297(10) 0.2771(7) 0.105(6) Uani 1 1 d . U . . .
H38 H 0.399055 0.234389 0.262095 0.127 Uiso 1 1 calc R U . . .
C39 C 0.3658(6) 0.2244(9) 0.2602(7) 0.098(6) Uani 1 1 d . U . . .
H39 H 0.353814 0.221932 0.232453 0.118 Uiso 1 1 calc R U . . .
C40 C 0.3549(5) 0.2222(7) 0.2818(6) 0.080(5) Uani 1 1 d . U . . .
H40 H 0.335371 0.222380 0.268329 0.097 Uiso 1 1 calc R U . . .
C41 C 0.4176(5) 0.3562(8) 0.5727(6) 0.072(4) Uani 1 1 d . U . . .
C42 C 0.4279(5) 0.2731(8) 0.6146(6) 0.095(5) Uani 1 1 d . U . . .
H42 H 0.409127 0.272743 0.606173 0.114 Uiso 1 1 calc R U . . .
C43 C 0.4377(5) 0.3142(9) 0.6006(7) 0.096(5) Uani 1 1 d . U . . .
C44 C 0.4641(5) 0.3191(10) 0.6134(7) 0.108(6) Uani 1 1 d . U . . .
H44 H 0.469445 0.348843 0.603680 0.129 Uiso 1 1 calc R U . . .
C45 C 0.4843(6) 0.2802(12) 0.6414(8) 0.145(7) Uani 1 1 d . U . . .
H45 H 0.503316 0.282306 0.651127 0.174 Uiso 1 1 calc R U . . .
C46 C 0.4739(6) 0.2383(12) 0.6536(9) 0.147(7) Uani 1 1 d . U . . .
C47 C 0.4465(5) 0.2339(11) 0.6408(8) 0.119(6) Uani 1 1 d . U . . .
C48 C 0.4442(5) 0.1823(11) 0.6574(8) 0.118(6) Uani 1 1 d . U . . .
C49 C 0.4233(4) 0.1577(9) 0.6595(6) 0.086(5) Uani 1 1 d . U . . .
H49 H 0.405738 0.175382 0.647307 0.104 Uiso 1 1 calc R U . . .
C50 C 0.4290(5) 0.1092(10) 0.6790(7) 0.094(5) Uani 1 1 d . U . . .
C51 C 0.4528(5) 0.0854(11) 0.6989(8) 0.133(7) Uani 1 1 d . U . . .
H51 H 0.455370 0.050479 0.711992 0.159 Uiso 1 1 calc R U . . .
C52 C 0.4747(5) 0.1103(12) 0.7013(9) 0.155(8) Uani 1 1 d . U . . .
H52 H 0.493121 0.096749 0.718810 0.186 Uiso 1 1 calc R U . . .
C53 C 0.4687(6) 0.1548(12) 0.6777(9) 0.147(7) Uani 1 1 d . U . . .
C54 C 0.4065(4) 0.0820(8) 0.6818(6) 0.071(5) Uani 1 1 d . U . . .
C55 C 0.5278(6) 0.1645(15) 0.7061(10) 0.204(13) Uani 1 1 d . U . . .
C56 C 0.3851(4) 0.5028(8) 0.5711(5) 0.065(4) Uani 1 1 d . U . . .
C57 C 0.3720(4) 0.5356(7) 0.6144(5) 0.062(4) Uani 1 1 d . U . . .
H57 H 0.360457 0.502887 0.606042 0.075 Uiso 1 1 calc R U . . .
C58 C 0.3879(4) 0.5454(8) 0.6000(5) 0.068(4) Uani 1 1 d . U . . .
C59 C 0.4042(4) 0.5922(8) 0.6127(5) 0.076(4) Uani 1 1 d . U . . .
H59 H 0.414349 0.599182 0.602031 0.091 Uiso 1 1 calc R U . . .
C60 C 0.4071(4) 0.6303(8) 0.6396(5) 0.079(5) Uani 1 1 d . U . . .
H60 H 0.419777 0.661278 0.648958 0.095 Uiso 1 1 calc R U . . .
C61 C 0.3899(4) 0.6202(8) 0.6526(6) 0.078(4) Uani 1 1 d . U . . .
C62 C 0.3728(4) 0.5729(7) 0.6405(5) 0.065(4) Uani 1 1 d . U . . .
C63 C 0.3589(4) 0.5773(7) 0.6596(5) 0.062(4) Uani 1 1 d . U . . .
C64 C 0.3387(4) 0.5449(7) 0.6577(5) 0.062(4) Uani 1 1 d . U . . .
H64 H 0.331675 0.511242 0.642343 0.075 Uiso 1 1 calc R U . . .
C65 C 0.3288(4) 0.5637(7) 0.6797(5) 0.065(4) Uani 1 1 d . U . . .
C66 C 0.3379(4) 0.6116(8) 0.7014(5) 0.074(4) Uani 1 1 d . U . . .
H66 H 0.330088 0.622943 0.714927 0.088 Uiso 1 1 calc R U . . .
C67 C 0.3585(4) 0.6445(8) 0.7042(5) 0.078(4) Uani 1 1 d . U . . .
H67 H 0.366058 0.676896 0.720822 0.094 Uiso 1 1 calc R U . . .
C68 C 0.3676(4) 0.6270(8) 0.6810(5) 0.076(4) Uani 1 1 d . U . . .
C69 C 0.3065(4) 0.5291(7) 0.6776(5) 0.056(4) Uani 1 1 d . U . . .
C70 C 0.3993(6) 0.7081(10) 0.6928(7) 0.098(5) Uani 1 1 d . U . . .
C71 C 0.3820(6) 0.7543(8) 0.6837(6) 0.102(5) Uani 1 1 d . U . . .
H71 H 0.362450 0.749352 0.667478 0.122 Uiso 1 1 calc R U . . .
C72 C 0.3934(6) 0.8084(9) 0.6988(7) 0.104(6) Uani 1 1 d . U . . .
H72 H 0.381802 0.839930 0.694011 0.124 Uiso 1 1 calc R U . . .
C73 C 0.4202(7) 0.8145(12) 0.7195(8) 0.112(7) Uani 1 1 d . U . . .
H73 H 0.428194 0.851343 0.728077 0.135 Uiso 1 1 calc R U . . .
C74 C 0.4353(6) 0.7725(11) 0.7281(8) 0.129(7) Uani 1 1 d . U . . .
H74 H 0.454722 0.779017 0.744841 0.155 Uiso 1 1 calc R U . . .
C75 C 0.4264(6) 0.7138(10) 0.7150(7) 0.118(6) Uani 1 1 d . U . . .
H75 H 0.438821 0.683049 0.721869 0.142 Uiso 1 1 calc R U . . .
C76 C 0.1324(4) 0.4066(7) 0.2661(5) 0.058(4) Uani 1 1 d . U . . .
C77 C 0.1461(4) 0.3179(6) 0.2466(5) 0.060(4) Uani 1 1 d . U . . .
H77 H 0.156669 0.305320 0.272998 0.071 Uiso 1 1 calc R U . . .
C78 C 0.1314(4) 0.3713(7) 0.2359(5) 0.068(4) Uani 1 1 d . U . . .
C79 C 0.1176(4) 0.3907(8) 0.1977(5) 0.081(5) Uani 1 1 d . U . . .
H79 H 0.108255 0.426222 0.190940 0.097 Uiso 1 1 calc R U . . .
C80 C 0.1171(4) 0.3600(8) 0.1689(5) 0.078(5) Uani 1 1 d . U . . .
H80 H 0.108395 0.374519 0.143213 0.094 Uiso 1 1 calc R U . . .
C81 C 0.1302(4) 0.3050(7) 0.1799(5) 0.065(4) Uani 1 1 d . U . . .
C82 C 0.1445(4) 0.2853(7) 0.2180(5) 0.055(4) Uani 1 1 d . U . . .
C83 C 0.1564(4) 0.2319(7) 0.2193(5) 0.063(4) Uani 1 1 d . U . . .
C84 C 0.1728(4) 0.1913(7) 0.2480(5) 0.069(4) Uani 1 1 d . U . . .
H84 H 0.178960 0.197920 0.274301 0.083 Uiso 1 1 calc R U . . .
C85 C 0.1800(4) 0.1413(7) 0.2386(5) 0.060(4) Uani 1 1 d . U . . .
C86 C 0.1706(4) 0.1311(8) 0.1997(5) 0.065(4) Uani 1 1 d . U . . .
H86 H 0.176266 0.097390 0.193676 0.078 Uiso 1 1 calc R U . . .
C87 C 0.1537(4) 0.1679(7) 0.1707(5) 0.065(4) Uani 1 1 d . U . . .
H87 H 0.146017 0.157653 0.144381 0.079 Uiso 1 1 calc R U . . .
C88 C 0.1472(4) 0.2210(8) 0.1787(5) 0.070(4) Uani 1 1 d . U . . .
C89 C 0.1984(4) 0.1015(8) 0.2694(5) 0.063(4) Uani 1 1 d . U . . .
C90 C 0.1185(6) 0.2698(10) 0.1152(7) 0.103(5) Uani 1 1 d . U . . .
C91 C 0.0901(6) 0.2740(11) 0.0908(7) 0.128(6) Uani 1 1 d . U . . .
H91 H 0.079597 0.275832 0.101385 0.153 Uiso 1 1 calc R U . . .
C92 C 0.0769(6) 0.2756(12) 0.0506(8) 0.147(7) Uani 1 1 d . U . . .
H92 H 0.057306 0.278596 0.033974 0.176 Uiso 1 1 calc R U . . .
C93 C 0.0914(7) 0.2730(12) 0.0337(8) 0.139(7) Uani 1 1 d . U . . .
H93 H 0.082437 0.277458 0.006336 0.167 Uiso 1 1 calc R U . . .
C94 C 0.1190(6) 0.2638(11) 0.0584(7) 0.130(7) Uani 1 1 d . U . . .
H94 H 0.129215 0.259080 0.047598 0.156 Uiso 1 1 calc R U . . .
C95 C 0.1337(6) 0.2608(10) 0.1007(7) 0.123(6) Uani 1 1 d . U . . .
H95A H 0.152946 0.252990 0.117346 0.148 Uiso 1 1 calc R U . . .
C96 C 0.2716(4) -0.0405(8) 0.3857(6) 0.068(4) Uani 1 1 d . U . . .
C97 C 0.3038(4) -0.0690(7) 0.4566(5) 0.063(4) Uani 1 1 d . U . . .
H97 H 0.300097 -0.033958 0.463994 0.076 Uiso 1 1 calc R U . . .
C98 C 0.2914(4) -0.0827(7) 0.4170(5) 0.064(4) Uani 1 1 d . U . . .
C99 C 0.2979(4) -0.1353(7) 0.4085(6) 0.072(5) Uani 1 1 d . U . . .
H99 H 0.288417 -0.145429 0.381705 0.087 Uiso 1 1 calc R U . . .
C100 C 0.3164(4) -0.1727(8) 0.4353(6) 0.074(4) Uani 1 1 d . U . . .
H100 H 0.321612 -0.205982 0.428137 0.089 Uiso 1 1 calc R U . . .
C101 C 0.3274(4) -0.1598(8) 0.4737(6) 0.074(4) Uani 1 1 d . U . . .
C102 C 0.3218(4) -0.1087(7) 0.4844(5) 0.062(4) Uani 1 1 d . U . . .
C103 C 0.3379(4) -0.1049(7) 0.5280(5) 0.061(4) Uani 1 1 d . U . . .
C104 C 0.3410(4) -0.0697(7) 0.5557(5) 0.059(4) Uani 1 1 d . U . . .
H104 H 0.331476 -0.034329 0.547876 0.071 Uiso 1 1 calc R U . . .
C105 C 0.3571(4) -0.0827(7) 0.5936(5) 0.062(4) Uani 1 1 d . U . . .
C106 C 0.3716(4) -0.1334(7) 0.6056(5) 0.073(5) Uani 1 1 d . U . . .
H106 H 0.383138 -0.141852 0.632735 0.087 Uiso 1 1 calc R U . . .
C107 C 0.3699(4) -0.1720(7) 0.5799(6) 0.076(5) Uani 1 1 d . U . . .
H107 H 0.380394 -0.206184 0.588928 0.091 Uiso 1 1 calc R U . . .
C108 C 0.3524(4) -0.1597(7) 0.5399(6) 0.073(4) Uani 1 1 d . U . . .
C109 C 0.3609(4) -0.0426(8) 0.6244(6) 0.065(4) Uani 1 1 d . U . . .
C110 C 0.3564(6) -0.2457(8) 0.5090(6) 0.087(5) Uani 1 1 d . U . . .
C111 C 0.3378(6) -0.2895(9) 0.4885(6) 0.105(5) Uani 1 1 d . U . . .
H111 H 0.318409 -0.282775 0.473613 0.126 Uiso 1 1 calc R U . . .
C112 C 0.3478(7) -0.3427(11) 0.4900(8) 0.122(7) Uani 1 1 d . U . . .
H112 H 0.335420 -0.372810 0.474896 0.147 Uiso 1 1 calc R U . . .
C113 C 0.3737(7) -0.3516(11) 0.5118(8) 0.125(7) Uani 1 1 d . U . . .
H113 H 0.379844 -0.389845 0.514599 0.150 Uiso 1 1 calc R U . . .
C114 C 0.3939(6) -0.3099(10) 0.5318(7) 0.120(6) Uani 1 1 d . U . . .
H114 H 0.413012 -0.318716 0.545197 0.145 Uiso 1 1 calc R U . . .
C115 C 0.3851(6) -0.2541(8) 0.5315(6) 0.095(5) Uani 1 1 d . U . . .
H115 H 0.397861 -0.223973 0.545734 0.114 Uiso 1 1 calc R U . . .
C116 C 0.2237(5) -0.0868(9) 0.2325(7) 0.081(4) Uani 1 1 d . U . . .
C117 C 0.2119(6) -0.0915(11) 0.1653(7) 0.122(6) Uani 1 1 d . U . . .
H11A H 0.191934 -0.081957 0.147850 0.147 Uiso 1 1 calc R U . . .
H11B H 0.220799 -0.077442 0.152865 0.147 Uiso 1 1 calc R U . . .
C118 C 0.2148(6) -0.1498(11) 0.1695(8) 0.127(7) Uani 1 1 d . U . . .
H11D H 0.234729 -0.159877 0.184948 0.153 Uiso 1 1 calc R U . . .
H11E H 0.205542 -0.167850 0.143419 0.153 Uiso 1 1 calc R U . . .
C119 C 0.2029(6) -0.1703(11) 0.1888(8) 0.140(7) Uani 1 1 d . U . . .
H11F H 0.206886 -0.211402 0.194529 0.168 Uiso 1 1 calc R U . . .
H11G H 0.182584 -0.165182 0.171651 0.168 Uiso 1 1 calc R U . . .
C120 C 0.2341(5) -0.0003(9) 0.2091(7) 0.121(7) Uani 1 1 d . U . . .
H12A H 0.250620 0.001575 0.209096 0.181 Uiso 1 1 calc R U . . .
H12B H 0.238548 0.014113 0.234097 0.181 Uiso 1 1 calc R U . . .
H12C H 0.219379 0.022965 0.187684 0.181 Uiso 1 1 calc R U . . .
C121 C 0.2135(6) -0.1672(10) 0.2589(8) 0.138(8) Uani 1 1 d . U . . .
H12D H 0.218896 -0.207341 0.261785 0.208 Uiso 1 1 calc R U . . .
H12E H 0.194628 -0.164584 0.252010 0.208 Uiso 1 1 calc R U . . .
H12F H 0.226260 -0.147160 0.283572 0.208 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 Mo2 91.7(3) . . ?
O9 Mo1 O13 91.1(4) . . ?
Mo2 Mo1 O13 92.4(3) . . ?
O9 Mo1 O5 89.5(4) . . ?
Mo2 Mo1 O5 91.5(3) . . ?
O13 Mo1 O5 176.0(4) . . ?
O9 Mo1 O1 176.6(4) . . ?
Mo2 Mo1 O1 91.3(3) . . ?
O13 Mo1 O1 90.3(4) . . ?
O5 Mo1 O1 88.8(4) . . ?
O2 Mo2 Mo1 91.0(3) . . ?
O2 Mo2 O14 90.6(4) . . ?
Mo1 Mo2 O14 90.2(3) . . ?
O2 Mo2 O6 88.2(4) . . ?
Mo1 Mo2 O6 91.3(3) . . ?
O14 Mo2 O6 178.0(4) . . ?
O2 Mo2 O10 176.9(4) . . ?
Mo1 Mo2 O10 91.2(3) . . ?
O14 Mo2 O10 91.5(4) . . ?
O6 Mo2 O10 89.7(4) . . ?
O2 Mo2 O25 90.2(4) . . ?
Mo1 Mo2 O25 178.5(4) . . ?
O14 Mo2 O25 88.9(4) . . ?
O6 Mo2 O25 89.6(4) . . ?
O10 Mo2 O25 87.6(4) . . ?
Mo4 Mo3 O3 90.4(3) . . ?
Mo4 Mo3 O17 91.8(3) . . ?
O3 Mo3 O17 88.5(4) . . ?
Mo4 Mo3 O23 91.7(3) . 7_556 ?
O3 Mo3 O23 91.9(4) . 7_556 ?
O17 Mo3 O23 176.5(4) . 7_556 ?
Mo4 Mo3 O11 91.8(3) . 7_556 ?
O3 Mo3 O11 177.5(4) . 7_556 ?
O17 Mo3 O11 92.8(4) . 7_556 ?
O23 Mo3 O11 86.6(4) 7_556 7_556 ?
Mo3 Mo4 O4 91.5(3) . . ?
Mo3 Mo4 O12 89.9(3) . 7_556 ?
O4 Mo4 O12 178.5(4) . 7_556 ?
Mo3 Mo4 O24 91.0(3) . 7_556 ?
O4 Mo4 O24 92.2(4) . 7_556 ?
O12 Mo4 O24 87.2(4) 7_556 7_556 ?
Mo3 Mo4 O18 90.9(3) . . ?
O4 Mo4 O18 87.0(4) . . ?
O12 Mo4 O18 93.5(4) 7_556 . ?
O24 Mo4 O18 177.9(4) 7_556 . ?
Mo3 Mo4 O26 173.3(3) . . ?
O4 Mo4 O26 92.6(4) . . ?
O12 Mo4 O26 86.0(4) 7_556 . ?
O24 Mo4 O26 94.1(4) 7_556 . ?
O18 Mo4 O26 84.0(4) . . ?
Mo6 Mo5 O19 92.2(3) . . ?
Mo6 Mo5 O21 91.7(3) . . ?
O19 Mo5 O21 175.9(4) . . ?
Mo6 Mo5 O15 92.2(3) . 7_556 ?
O19 Mo5 O15 91.8(4) . 7_556 ?
O21 Mo5 O15 89.3(4) . 7_556 ?
Mo6 Mo5 O7 91.9(3) . . ?
O19 Mo5 O7 87.7(4) . . ?
O21 Mo5 O7 91.0(4) . . ?
O15 Mo5 O7 175.9(4) 7_556 . ?
O22 Mo6 Mo5 91.1(3) . . ?
O22 Mo6 O20 178.2(4) . . ?
Mo5 Mo6 O20 90.6(3) . . ?
O22 Mo6 O8 92.3(4) . . ?
Mo5 Mo6 O8 90.9(3) . . ?
O20 Mo6 O8 87.7(4) . . ?
O22 Mo6 O16 88.6(4) . 7_556 ?
Mo5 Mo6 O16 90.8(3) . 7_556 ?
O20 Mo6 O16 91.3(4) . 7_556 ?
O8 Mo6 O16 178.1(4) . 7_556 ?
O22 Mo6 O27 86.1(4) . . ?
Mo5 Mo6 O27 177.1(3) . . ?
O20 Mo6 O27 92.2(4) . . ?
O8 Mo6 O27 88.3(4) . . ?
O16 Mo6 O27 90.0(4) 7_556 . ?
C1 O1 Mo1 117.9(12) . . ?
C1 O2 Mo2 120.0(11) . . ?
C14 O3 Mo3 120.3(12) . . ?
C14 O4 Mo4 118.2(11) . . ?
C21 O5 Mo1 117.6(10) . . ?
C21 O6 Mo2 117.4(10) . . ?
C34 O7 Mo5 116.0(11) . . ?
C34 O8 Mo6 118.5(11) . . ?
C41 O9 Mo1 118.9(11) . . ?
C41 O10 Mo2 117.2(12) . . ?
C54 O11 Mo3 117.1(11) . 7_556 ?
C54 O12 Mo4 120.4(12) . 7_556 ?
C56 O13 Mo1 116.3(10) . . ?
C56 O14 Mo2 117.2(11) . . ?
C69 O15 Mo5 116.1(10) . 7_556 ?
C69 O16 Mo6 117.0(11) . 7_556 ?
C76 O17 Mo3 117.2(10) . . ?
C76 O18 Mo4 116.9(10) . . ?
C89 O19 Mo5 116.7(10) . . ?
C89 O20 Mo6 118.9(11) . . ?
C96 O21 Mo5 116.7(12) . . ?
C96 O22 Mo6 116.0(11) . . ?
C109 O23 Mo3 116.3(11) . 7_556 ?
C109 O24 Mo4 117.0(11) . 7_556 ?
C116 O27 Mo6 156.5(14) . . ?
C6 N1 C13 111.3(16) . . ?
C6 N1 C15 124.5(18) . . ?
C13 N1 C15 124.1(17) . . ?
C26 N2 C33 109.5(13) . . ?
C26 N2 C35 126.7(15) . . ?
C33 N2 C35 123.5(15) . . ?
C46 N3 C53 103(2) . . ?
C46 N3 C55 136.2(19) . . ?
C53 N3 C55 120.4(18) . . ?
C61 N4 C68 106.1(15) . . ?
C61 N4 C70 127.4(16) . . ?
C68 N4 C70 125.7(16) . . ?
C88 N5 C81 110.5(15) . . ?
C88 N5 C90 122.6(15) . . ?
C81 N5 C90 126.8(17) . . ?
C101 N6 C108 109.2(15) . . ?
C101 N6 C110 127.9(16) . . ?
C108 N6 C110 122.7(16) . . ?
C116 N7 C117 120.2(19) . . ?
C116 N7 C120 118.4(16) . . ?
C117 N7 C120 120.7(18) . . ?
C116 N8 C119 127(2) . . ?
C116 N8 C121 114.1(17) . . ?
C119 N8 C121 118.7(18) . . ?
O2 C1 O1 119.5(17) . . ?
O2 C1 C3 120.8(17) . . ?
O1 C1 C3 119.7(18) . . ?
C3 C2 C7 121.9(16) . . ?
C3 C2 H2 119.0 . . ?
C7 C2 H2 119.0 . . ?
C2 C3 C1 121.1(16) . . ?
C2 C3 C4 117.7(17) . . ?
C1 C3 C4 121.2(18) . . ?
C5 C4 C3 122.2(18) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 119.9(17) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N1 C6 C5 131.6(18) . . ?
N1 C6 C7 107.5(18) . . ?
C5 C6 C7 120.9(19) . . ?
C8 C7 C6 109.1(17) . . ?
C8 C7 C2 133.6(16) . . ?
C6 C7 C2 117.0(18) . . ?
C9 C8 C7 137.8(17) . . ?
C9 C8 C13 117.5(18) . . ?
C7 C8 C13 104.4(16) . . ?
C10 C9 C8 122.8(18) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 120.7(17) . . ?
C9 C10 C14 120.5(17) . . ?
C11 C10 C14 118.7(18) . . ?
C10 C11 C12 118.7(18) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 120.5(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 N1 132.7(18) . . ?
C12 C13 C8 119.6(18) . . ?
N1 C13 C8 107.6(17) . . ?
O3 C14 O4 119.5(18) . . ?
O3 C14 C10 120.8(18) . . ?
O4 C14 C10 119.3(17) . . ?
C16 C15 C20 121.8(18) . . ?
C16 C15 N1 120.4(18) . . ?
C20 C15 N1 117.4(18) . . ?
C15 C16 C17 119(2) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 118(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C17 C18 C19 124(2) . . ?
C17 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C20 120(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 117(2) . . ?
C15 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
O5 C21 O6 121.9(15) . . ?
O5 C21 C23 119.0(16) . . ?
O6 C21 C23 119.1(16) . . ?
C23 C22 C27 120.1(15) . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C22 C23 C24 117.9(15) . . ?
C22 C23 C21 122.5(15) . . ?
C24 C23 C21 119.1(16) . . ?
C25 C24 C23 124.4(17) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C24 C25 C26 116.4(16) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C25 C26 C27 122.0(16) . . ?
C25 C26 N2 128.7(16) . . ?
C27 C26 N2 109.3(16) . . ?
C26 C27 C22 118.6(16) . . ?
C26 C27 C28 106.6(14) . . ?
C22 C27 C28 134.5(16) . . ?
C29 C28 C33 120.4(16) . . ?
C29 C28 C27 133.5(15) . . ?
C33 C28 C27 105.8(15) . . ?
C30 C29 C28 118.0(15) . . ?
C30 C29 H29 121.0 . . ?
C28 C29 H29 121.0 . . ?
C29 C30 C31 123.0(17) . . ?
C29 C30 C34 122.2(16) . . ?
C31 C30 C34 114.7(16) . . ?
C32 C31 C30 117.8(16) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 119.6(15) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C28 120.7(17) . . ?
C32 C33 N2 130.1(15) . . ?
C28 C33 N2 108.8(15) . . ?
O8 C34 O7 122.4(18) . . ?
O8 C34 C30 121.6(16) . . ?
O7 C34 C30 115.7(16) . . ?
C40 C35 C36 121(2) . . ?
C40 C35 N2 124(2) . . ?
C36 C35 N2 115.1(19) . . ?
C35 C36 C37 115(2) . . ?
C35 C36 H36 122.7 . . ?
C37 C36 H36 122.7 . . ?
C38 C37 C36 121(2) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 121(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 123(2) . . ?
C35 C40 H40 118.7 . . ?
C39 C40 H40 118.7 . . ?
O9 C41 O10 120.9(18) . . ?
O9 C41 C43 121.8(18) . . ?
O10 C41 C43 117(2) . . ?
C47 C42 C43 117(2) . . ?
C47 C42 H42 121.5 . . ?
C43 C42 H42 121.5 . . ?
C44 C43 C42 124(2) . . ?
C44 C43 C41 119(2) . . ?
C42 C43 C41 117(2) . . ?
C43 C44 C45 121(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 114(2) . . ?
C46 C45 H45 122.8 . . ?
C44 C45 H45 122.8 . . ?
C47 C46 C45 125(2) . . ?
C47 C46 N3 111(2) . . ?
C45 C46 N3 124(2) . . ?
C42 C47 C46 119(2) . . ?
C42 C47 C48 134(2) . . ?
C46 C47 C48 107(2) . . ?
C53 C48 C49 115(2) . . ?
C53 C48 C47 110(2) . . ?
C49 C48 C47 135(2) . . ?
C50 C49 C48 118(2) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C51 C50 C49 124(2) . . ?
C51 C50 C54 116(2) . . ?
C49 C50 C54 118.8(19) . . ?
C50 C51 C52 120(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 116(2) . . ?
C53 C52 H52 121.9 . . ?
C51 C52 H52 121.9 . . ?
C52 C53 C48 125(2) . . ?
C52 C53 N3 125(2) . . ?
C48 C53 N3 109(2) . . ?
O12 C54 O11 120.9(18) . . ?
O12 C54 C50 121.2(18) . . ?
O11 C54 C50 117.5(18) . . ?
O13 C56 O14 123.9(16) . . ?
O13 C56 C58 120.6(17) . . ?
O14 C56 C58 115.6(17) . . ?
C62 C57 C58 120.8(16) . . ?
C62 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 118.0(16) . . ?
C59 C58 C56 125.3(17) . . ?
C57 C58 C56 116.7(16) . . ?
C58 C59 C60 125.3(17) . . ?
C58 C59 H59 117.3 . . ?
C60 C59 H59 117.3 . . ?
C59 C60 C61 115.1(17) . . ?
C59 C60 H60 122.5 . . ?
C61 C60 H60 122.5 . . ?
C62 C61 N4 111.0(16) . . ?
C62 C61 C60 121.9(16) . . ?
N4 C61 C60 127.1(17) . . ?
C57 C62 C61 118.8(16) . . ?
C57 C62 C63 135.5(17) . . ?
C61 C62 C63 105.7(15) . . ?
C68 C63 C64 119.2(16) . . ?
C68 C63 C62 107.7(16) . . ?
C64 C63 C62 132.9(16) . . ?
C63 C64 C65 117.3(15) . . ?
C63 C64 H64 121.3 . . ?
C65 C64 H64 121.3 . . ?
C66 C65 C64 123.3(17) . . ?
C66 C65 C69 118.6(16) . . ?
C64 C65 C69 118.0(16) . . ?
C65 C66 C67 120.4(17) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C68 116.3(17) . . ?
C66 C67 H67 121.8 . . ?
C68 C67 H67 121.8 . . ?
C63 C68 N4 109.5(15) . . ?
C63 C68 C67 123.1(17) . . ?
N4 C68 C67 127.3(17) . . ?
O15 C69 O16 124.0(17) . . ?
O15 C69 C65 118.8(15) . . ?
O16 C69 C65 117.1(15) . . ?
C75 C70 C71 121(2) . . ?
C75 C70 N4 119(2) . . ?
C71 C70 N4 119(2) . . ?
C70 C71 C72 120(3) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C73 C72 C71 119(3) . . ?
C73 C72 H72 120.5 . . ?
C71 C72 H72 120.5 . . ?
C74 C73 C72 120(3) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 127(3) . . ?
C73 C74 H74 116.7 . . ?
C75 C74 H74 116.7 . . ?
C70 C75 C74 113(3) . . ?
C70 C75 H75 123.5 . . ?
C74 C75 H75 123.5 . . ?
O17 C76 O18 123.0(15) . . ?
O17 C76 C78 119.4(17) . . ?
O18 C76 C78 117.6(16) . . ?
C82 C77 C78 119.1(16) . . ?
C82 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C79 C78 C77 119.5(15) . . ?
C79 C78 C76 120.4(16) . . ?
C77 C78 C76 120.0(16) . . ?
C80 C79 C78 122.2(17) . . ?
C80 C79 H79 118.9 . . ?
C78 C79 H79 118.9 . . ?
C79 C80 C81 116.9(16) . . ?
C79 C80 H80 121.6 . . ?
C81 C80 H80 121.6 . . ?
N5 C81 C82 109.9(16) . . ?
N5 C81 C80 128.4(16) . . ?
C82 C81 C80 121.7(15) . . ?
C77 C82 C81 120.3(16) . . ?
C77 C82 C83 132.3(17) . . ?
C81 C82 C83 107.3(14) . . ?
C84 C83 C82 135.8(16) . . ?
C84 C83 C88 118.8(16) . . ?
C82 C83 C88 105.3(16) . . ?
C85 C84 C83 120.6(16) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.7(17) . . ?
C84 C85 C89 119.2(16) . . ?
C86 C85 C89 121.0(16) . . ?
C87 C86 C85 121.8(17) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C88 121.2(17) . . ?
C86 C87 H87 119.4 . . ?
C88 C87 H87 119.4 . . ?
N5 C88 C87 135.3(17) . . ?
N5 C88 C83 106.9(15) . . ?
C87 C88 C83 117.5(17) . . ?
O20 C89 O19 121.5(17) . . ?
O20 C89 C85 119.1(15) . . ?
O19 C89 C85 119.3(16) . . ?
C95 C90 C91 121(2) . . ?
C95 C90 N5 120(2) . . ?
C91 C90 N5 118(2) . . ?
C90 C91 C92 119(3) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C91 C92 C93 122(3) . . ?
C91 C92 H92 118.8 . . ?
C93 C92 H92 118.8 . . ?
C94 C93 C92 116(3) . . ?
C94 C93 H93 121.8 . . ?
C92 C93 H93 121.8 . . ?
C93 C94 C95 123(3) . . ?
C93 C94 H94 118.4 . . ?
C95 C94 H94 118.4 . . ?
C90 C95 C94 117(3) . . ?
C90 C95 H95A 121.6 . . ?
C94 C95 H95A 121.6 . . ?
O21 C96 O22 124.4(18) . . ?
O21 C96 C98 120.0(16) . . ?
O22 C96 C98 115.5(16) . . ?
C102 C97 C98 117.4(16) . . ?
C102 C97 H97 121.3 . . ?
C98 C97 H97 121.3 . . ?
C99 C98 C97 117.9(17) . . ?
C99 C98 C96 122.9(16) . . ?
C97 C98 C96 119.2(15) . . ?
C100 C99 C98 125.1(18) . . ?
C100 C99 H99 117.5 . . ?
C98 C99 H99 117.5 . . ?
C99 C100 C101 116.0(17) . . ?
C99 C100 H100 122.0 . . ?
C101 C100 H100 122.0 . . ?
N6 C101 C100 128.7(17) . . ?
N6 C101 C102 109.3(16) . . ?
C100 C101 C102 121.9(18) . . ?
C97 C102 C101 121.4(16) . . ?
C97 C102 C103 128.6(15) . . ?
C101 C102 C103 110.0(16) . . ?
C104 C103 C108 119.2(16) . . ?
C104 C103 C102 139.5(17) . . ?
C108 C103 C102 101.3(14) . . ?
C105 C104 C103 122.2(16) . . ?
C105 C104 H104 118.9 . . ?
C103 C104 H104 118.9 . . ?
C104 C105 C106 119.8(16) . . ?
C104 C105 C109 121.8(16) . . ?
C106 C105 C109 118.4(17) . . ?
C107 C106 C105 122.6(18) . . ?
C107 C106 H106 118.7 . . ?
C105 C106 H106 118.7 . . ?
C106 C107 C108 118.3(18) . . ?
C106 C107 H107 120.8 . . ?
C108 C107 H107 120.8 . . ?
C107 C108 N6 132.0(17) . . ?
C107 C108 C103 117.9(16) . . ?
N6 C108 C103 110.1(16) . . ?
O24 C109 O23 123.9(17) . . ?
O24 C109 C105 118.1(17) . . ?
O23 C109 C105 118.1(17) . . ?
C111 C110 C115 122(2) . . ?
C111 C110 N6 119(2) . . ?
C115 C110 N6 119(2) . . ?
C112 C111 C110 119(3) . . ?
C112 C111 H111 120.6 . . ?
C110 C111 H111 120.6 . . ?
C113 C112 C111 120(3) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C112 C113 C114 125(3) . . ?
C112 C113 H113 117.4 . . ?
C114 C113 H113 117.4 . . ?
C113 C114 C115 118(3) . . ?
C113 C114 H114 121.1 . . ?
C115 C114 H114 121.1 . . ?
C110 C115 C114 116(2) . . ?
C110 C115 H115 122.1 . . ?
C114 C115 H115 122.1 . . ?
O27 C116 N8 127(2) . . ?
O27 C116 N7 118(2) . . ?
N8 C116 N7 115(2) . . ?
C118 C117 N7 112(2) . . ?
C118 C117 H11A 109.2 . . ?
N7 C117 H11A 109.2 . . ?
C118 C117 H11B 109.2 . . ?
N7 C117 H11B 109.2 . . ?
H11A C117 H11B 107.9 . . ?
C117 C118 C119 110(2) . . ?
C117 C118 H11D 109.7 . . ?
C119 C118 H11D 109.7 . . ?
C117 C118 H11E 109.7 . . ?
C119 C118 H11E 109.7 . . ?
H11D C118 H11E 108.2 . . ?
C118 C119 N8 110(2) . . ?
C118 C119 H11F 109.8 . . ?
N8 C119 H11F 109.8 . . ?
C118 C119 H11G 109.8 . . ?
N8 C119 H11G 109.8 . . ?
H11F C119 H11G 108.2 . . ?
N7 C120 H12A 109.5 . . ?
N7 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
N7 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N8 C121 H12D 109.5 . . ?
N8 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N8 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 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 2.103(11) . ?
Mo1 Mo2 2.105(2) . ?
Mo1 O13 2.109(9) . ?
Mo1 O5 2.113(9) . ?
Mo1 O1 2.115(10) . ?
Mo2 O2 2.100(11) . ?
Mo2 O14 2.116(9) . ?
Mo2 O6 2.119(9) . ?
Mo2 O10 2.123(10) . ?
Mo2 O25 2.449(13) . ?
Mo3 Mo4 2.102(2) . ?
Mo3 O3 2.106(10) . ?
Mo3 O17 2.107(9) . ?
Mo3 O23 2.109(9) 7_556 ?
Mo3 O11 2.123(9) 7_556 ?
Mo4 O4 2.105(10) . ?
Mo4 O12 2.114(10) 7_556 ?
Mo4 O24 2.125(9) 7_556 ?
Mo4 O18 2.126(9) . ?
Mo4 O26 2.474(13) . ?
Mo5 Mo6 2.1029(18) . ?
Mo5 O19 2.105(11) . ?
Mo5 O21 2.110(10) . ?
Mo5 O15 2.119(9) 7_556 ?
Mo5 O7 2.129(10) . ?
Mo6 O22 2.092(10) . ?
Mo6 O20 2.112(10) . ?
Mo6 O8 2.122(9) . ?
Mo6 O16 2.128(10) 7_556 ?
Mo6 O27 2.383(11) . ?
O1 C1 1.288(19) . ?
O2 C1 1.248(19) . ?
O3 C14 1.238(19) . ?
O4 C14 1.28(2) . ?
O5 C21 1.262(18) . ?
O6 C21 1.267(18) . ?
O7 C34 1.283(19) . ?
O8 C34 1.237(19) . ?
O9 C41 1.25(2) . ?
O10 C41 1.29(2) . ?
O11 C54 1.26(2) . ?
O12 C54 1.22(2) . ?
O13 C56 1.231(19) . ?
O14 C56 1.264(19) . ?
O15 C69 1.252(18) . ?
O16 C69 1.252(17) . ?
O17 C76 1.250(18) . ?
O18 C76 1.256(19) . ?
O19 C89 1.284(18) . ?
O20 C89 1.246(18) . ?
O21 C96 1.202(18) . ?
O22 C96 1.293(19) . ?
O23 C109 1.268(19) . ?
O24 C109 1.23(2) . ?
O27 C116 1.16(2) . ?
N1 C6 1.32(2) . ?
N1 C13 1.41(2) . ?
N1 C15 1.44(2) . ?
N2 C26 1.39(2) . ?
N2 C33 1.41(2) . ?
N2 C35 1.45(2) . ?
N3 C46 1.45(3) . ?
N3 C53 1.49(3) . ?
N3 C55 1.94(4) . ?
N4 C61 1.39(2) . ?
N4 C68 1.41(2) . ?
N4 C70 1.42(3) . ?
N5 C88 1.35(2) . ?
N5 C81 1.36(2) . ?
N5 C90 1.45(3) . ?
N6 C101 1.37(2) . ?
N6 C108 1.41(2) . ?
N6 C110 1.42(2) . ?
N7 C116 1.36(2) . ?
N7 C117 1.49(3) . ?
N7 C120 1.53(2) . ?
N8 C116 1.30(2) . ?
N8 C119 1.46(3) . ?
N8 C121 1.59(3) . ?
C1 C3 1.42(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.44(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.43(2) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.37(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.43(2) . ?
C7 C8 1.42(2) . ?
C8 C9 1.34(2) . ?
C8 C13 1.44(2) . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 C14 1.49(2) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C15 C16 1.35(3) . ?
C15 C20 1.39(3) . ?
C16 C17 1.45(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.28(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.40(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C23 1.48(2) . ?
C22 C23 1.36(2) . ?
C22 C27 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.36(2) . ?
C24 C25 1.35(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.38(2) . ?
C27 C28 1.51(2) . ?
C28 C29 1.36(2) . ?
C28 C33 1.39(2) . ?
C29 C30 1.35(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(2) . ?
C30 C34 1.51(2) . ?
C31 C32 1.36(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(2) . ?
C32 H32 0.9500 . ?
C35 C40 1.29(2) . ?
C35 C36 1.39(3) . ?
C36 C37 1.43(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.37(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.28(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.38(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C43 1.47(3) . ?
C42 C47 1.37(3) . ?
C42 C43 1.42(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.33(3) . ?
C44 C45 1.42(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.39(3) . ?
C47 C48 1.45(3) . ?
C48 C53 1.35(3) . ?
C48 C49 1.41(3) . ?
C49 C50 1.33(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.28(3) . ?
C50 C54 1.54(3) . ?
C51 C52 1.37(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(3) . ?
C52 H52 0.9500 . ?
C56 C58 1.51(2) . ?
C57 C62 1.38(2) . ?
C57 C58 1.40(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.35(2) . ?
C59 C60 1.37(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.43(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.39(2) . ?
C62 C63 1.45(2) . ?
C63 C68 1.38(2) . ?
C63 C64 1.38(2) . ?
C64 C65 1.41(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.35(2) . ?
C65 C69 1.51(2) . ?
C66 C67 1.39(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.42(2) . ?
C67 H67 0.9500 . ?
C70 C75 1.31(3) . ?
C70 C71 1.39(3) . ?
C71 C72 1.41(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.31(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.24(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.47(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C78 1.49(2) . ?
C77 C82 1.38(2) . ?
C77 C78 1.44(2) . ?
C77 H77 0.9500 . ?
C78 C79 1.39(2) . ?
C79 C80 1.39(2) . ?
C79 H79 0.9500 . ?
C80 C81 1.44(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.38(2) . ?
C82 C83 1.42(2) . ?
C83 C84 1.40(2) . ?
C83 C88 1.48(2) . ?
C84 C85 1.38(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.40(2) . ?
C85 C89 1.45(2) . ?
C86 C87 1.35(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.40(2) . ?
C87 H87 0.9500 . ?
C90 C95 1.36(3) . ?
C90 C91 1.38(3) . ?
C91 C92 1.39(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.40(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.35(3) . ?
C93 H93 0.9500 . ?
C94 C95 1.46(3) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9500 . ?
C96 C98 1.52(2) . ?
C97 C102 1.39(2) . ?
C97 C98 1.41(2) . ?
C97 H97 0.9500 . ?
C98 C99 1.40(2) . ?
C99 C100 1.35(2) . ?
C99 H99 0.9500 . ?
C100 C101 1.38(2) . ?
C100 H100 0.9500 . ?
C101 C102 1.39(2) . ?
C102 C103 1.50(2) . ?
C103 C104 1.35(2) . ?
C103 C108 1.47(2) . ?
C104 C105 1.33(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.38(2) . ?
C105 C109 1.50(2) . ?
C106 C107 1.37(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.40(2) . ?
C107 H107 0.9500 . ?
C110 C111 1.39(3) . ?
C110 C115 1.40(3) . ?
C111 C112 1.37(3) . ?
C111 H111 0.9500 . ?
C112 C113 1.27(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.39(3) . ?
C113 H113 0.9500 . ?
C114 C115 1.41(3) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C117 C118 1.38(3) . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 C119 1.43(3) . ?
C118 H11D 0.9900 . ?
C118 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C119 H11G 0.9900 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
