#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:36:28 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126817.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_7126817
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            'C828 H612 Mo36 N36 O180'
_chemical_formula_weight         17399.34
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_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                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   26.357(6)
_cell_length_b                   26.357(6)
_cell_length_c                   56.276(13)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      38.86
_cell_measurement_theta_min      2.36
_cell_volume                     33857(13)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            21630
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        38.861
_diffrn_reflns_theta_max         38.861
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.7188
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.853
_exptl_crystal_description       block
_exptl_crystal_F_000             8784
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     887
_refine_ls_restrained_S_all      1.258
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0949
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3060
_refine_ls_wR_factor_ref         0.3180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3407
_reflns_number_total             4176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric177_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_cell_volume        33857(17)
_cod_database_code               7126817
_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.07743(6) 0.25900(5) 0.42135(2) 0.0671(9) Uani 1 1 d . . . . .
Mo2 Mo 0.09935(6) 0.33317(5) 0.39959(2) 0.0673(9) Uani 1 1 d . . . . .
O1 O 0.1253(4) 0.2332(4) 0.39889(18) 0.077(3) Uani 1 1 d . U . . .
O2 O 0.1500(4) 0.3145(4) 0.37691(17) 0.075(3) Uani 1 1 d . U . . .
O3 O 0.2076(4) 0.0005(4) 0.40147(19) 0.079(3) Uani 1 1 d . U . . .
O4 O 0.2625(4) -0.0235(4) 0.37776(18) 0.081(3) Uani 1 1 d . U . . .
O5 O 0.0304(4) 0.2812(4) 0.44539(17) 0.068(3) Uani 1 1 d . U . . .
O6 O 0.0538(4) 0.3595(4) 0.42277(16) 0.068(3) Uani 1 1 d . U . . .
O7 O -0.1537(3) 0.1520(4) 0.55739(15) 0.056(3) Uani 1 1 d . U . . .
O8 O -0.2083(4) 0.1751(4) 0.58009(17) 0.068(3) Uani 1 1 d . U . . .
O9 O 0.1340(5) 0.4428(6) 0.3841(3) 0.160(6) Uani 1 1 d . . . . .
O10 O 0.0523(6) 0.1629(6) 0.4466(3) 0.183(6) Uani 1 1 d . . . . .
N1 N 0.3162(6) 0.2218(6) 0.3329(2) 0.096(4) Uani 1 1 d . U . . .
N2 N -0.1069(6) 0.3841(6) 0.5028(3) 0.102(4) Uani 1 1 d . U . . .
C1 C 0.1529(7) 0.2666(7) 0.3819(3) 0.077(4) Uani 1 1 d . U . . .
C2 C 0.2411(7) 0.1973(7) 0.3604(3) 0.086(5) Uani 1 1 d . U . . .
C3 C 0.2000(7) 0.2059(7) 0.3720(3) 0.095(5) Uani 1 1 d . U . . .
H3 H 0.175977 0.178359 0.383698 0.114 Uiso 1 1 calc R U . . .
C4 C 0.1922(7) 0.2542(7) 0.3671(3) 0.088(5) Uani 1 1 d . U . . .
C5 C 0.2297(7) 0.2947(7) 0.3495(3) 0.094(5) Uani 1 1 d . U . . .
H5 H 0.226740 0.328824 0.347015 0.113 Uiso 1 1 calc R U . . .
C6 C 0.2700(7) 0.2886(7) 0.3358(3) 0.100(5) Uani 1 1 d . U . . .
H6 H 0.291189 0.314425 0.323147 0.120 Uiso 1 1 calc R U . . .
C7 C 0.2772(8) 0.2388(7) 0.3427(3) 0.095(5) Uani 1 1 d . U . . .
C8 C 0.2584(7) 0.1531(7) 0.3615(3) 0.091(5) Uani 1 1 d . U . . .
C9 C 0.2385(7) 0.1014(7) 0.3734(3) 0.096(5) Uani 1 1 d . U . . .
H9 H 0.206484 0.089379 0.383985 0.115 Uiso 1 1 calc R U . . .
C10 C 0.2627(7) 0.0660(7) 0.3707(3) 0.089(5) Uani 1 1 d . U . . .
C11 C 0.3100(8) 0.0860(7) 0.3526(3) 0.098(5) Uani 1 1 d . U . . .
H11 H 0.325955 0.061276 0.349647 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3320(7) 0.1359(7) 0.3400(3) 0.097(5) Uani 1 1 d . U . . .
H12 H 0.362220 0.145927 0.328614 0.116 Uiso 1 1 calc R U . . .
C13 C 0.3090(7) 0.1725(8) 0.3442(3) 0.087(5) Uani 1 1 d . U . . .
C14 C 0.2450(7) 0.0115(7) 0.3840(3) 0.076(4) Uani 1 1 d . U . . .
C15 C 0.4215(7) 0.2804(6) 0.3236(2) 0.152(7) Uani 1 1 d G U . . .
H15 H 0.429760 0.270023 0.338664 0.182 Uiso 1 1 calc R U . . .
C16 C 0.4670(5) 0.3170(7) 0.3085(3) 0.181(9) Uani 1 1 d G U . . .
H16 H 0.506516 0.331590 0.313331 0.217 Uiso 1 1 calc R U . . .
C17 C 0.4549(6) 0.3321(6) 0.2865(3) 0.171(8) Uani 1 1 d DG U . . .
C18 C 0.3971(7) 0.3107(6) 0.2795(2) 0.145(7) Uani 1 1 d G U . . .
H18 H 0.388841 0.321073 0.264376 0.174 Uiso 1 1 calc R U . . .
C19 C 0.3516(5) 0.2741(6) 0.2945(3) 0.125(6) Uani 1 1 d G U . . .
H19 H 0.312084 0.259505 0.289708 0.150 Uiso 1 1 calc R U . . .
C20 C 0.3637(6) 0.2590(5) 0.3166(2) 0.111(6) Uani 1 1 d G U . . .
C21 C 0.5059(11) 0.3750(11) 0.2669(4) 0.209(10) Uani 1 1 d D U . . .
H21 H 0.544838 0.393116 0.275045 0.251 Uiso 1 1 calc R U . . .
C22 C 0.5079(14) 0.3401(13) 0.2458(5) 0.276(15) Uani 1 1 d D U . . .
H22A H 0.484135 0.342059 0.232848 0.415 Uiso 1 1 calc R U . . .
H22B H 0.492347 0.299136 0.250524 0.415 Uiso 1 1 calc R U . . .
H22C H 0.548513 0.356527 0.240461 0.415 Uiso 1 1 calc R U . . .
C23 C 0.4968(15) 0.4235(12) 0.2579(5) 0.287(16) Uani 1 1 d D U . . .
H23A H 0.520324 0.458936 0.267384 0.430 Uiso 1 1 calc R U . . .
H23B H 0.455316 0.411798 0.259232 0.430 Uiso 1 1 calc R U . . .
H23C H 0.508966 0.431567 0.241226 0.430 Uiso 1 1 calc R U . . .
C24 C 0.0268(6) 0.3264(7) 0.4430(3) 0.072(4) Uani 1 1 d . U . . .
C25 C -0.0676(7) 0.3290(7) 0.4923(3) 0.087(5) Uani 1 1 d . U . . .
C26 C -0.0346(7) 0.3114(7) 0.4781(3) 0.087(5) Uani 1 1 d . U . . .
H26 H -0.032253 0.277524 0.481926 0.105 Uiso 1 1 calc R U . . .
C27 C -0.0054(6) 0.3462(6) 0.4580(3) 0.074(4) Uani 1 1 d . U . . .
C28 C -0.0096(7) 0.3955(7) 0.4518(3) 0.088(5) Uani 1 1 d . U . . .
H28 H 0.009780 0.417325 0.437940 0.105 Uiso 1 1 calc R U . . .
C29 C -0.0415(7) 0.4119(7) 0.4655(3) 0.099(5) Uani 1 1 d . U . . .
H29 H -0.045410 0.444874 0.461617 0.119 Uiso 1 1 calc R U . . .
C30 C -0.0685(8) 0.3776(7) 0.4859(3) 0.095(5) Uani 1 1 d . U . . .
C31 C -0.1014(7) 0.3049(7) 0.5142(3) 0.083(4) Uani 1 1 d . U . . .
C32 C -0.1181(7) 0.2542(7) 0.5282(3) 0.082(5) Uani 1 1 d . U . . .
H32 H -0.103156 0.229002 0.524450 0.098 Uiso 1 1 calc R U . . .
C33 C -0.1547(6) 0.2412(6) 0.5467(3) 0.074(4) Uani 1 1 d . U . . .
C34 C -0.1774(7) 0.2780(7) 0.5533(3) 0.097(5) Uani 1 1 d . U . . .
H34 H -0.200364 0.270338 0.567268 0.116 Uiso 1 1 calc R U . . .
C35 C -0.1644(7) 0.3279(7) 0.5381(3) 0.090(5) Uani 1 1 d . U . . .
H35 H -0.181587 0.351612 0.540676 0.108 Uiso 1 1 calc R U . . .
C36 C -0.1265(8) 0.3384(7) 0.5201(3) 0.094(5) Uani 1 1 d . U . . .
C37 C -0.1701(7) 0.1893(7) 0.5617(3) 0.072(4) Uani 1 1 d . U . . .
C38 C -0.1642(7) 0.4231(6) 0.4843(3) 0.209(9) Uani 1 1 d G U . . .
H38 H -0.179157 0.391219 0.473502 0.250 Uiso 1 1 calc R U . . .
C39 C -0.1824(6) 0.4642(7) 0.4829(3) 0.203(9) Uani 1 1 d G U . . .
H39 H -0.209752 0.460490 0.471009 0.244 Uiso 1 1 calc R U . . .
C40 C -0.1606(7) 0.5109(6) 0.4987(3) 0.145(7) Uani 1 1 d DG U . . .
C41 C -0.1206(7) 0.5164(6) 0.5161(3) 0.194(9) Uani 1 1 d G U . . .
H41 H -0.105708 0.548256 0.526917 0.233 Uiso 1 1 calc R U . . .
C42 C -0.1024(6) 0.4752(7) 0.5176(3) 0.174(8) Uani 1 1 d G U . . .
H42 H -0.075113 0.478986 0.529410 0.208 Uiso 1 1 calc R U . . .
C43 C -0.1243(6) 0.4286(6) 0.5017(3) 0.119(6) Uani 1 1 d G U . . .
C44 C -0.1801(9) 0.5600(8) 0.4956(4) 0.144(7) Uani 1 1 d D U . . .
H44 H -0.206901 0.553961 0.509272 0.173 Uiso 1 1 calc R U . . .
C45 C -0.2138(12) 0.5557(12) 0.4740(5) 0.226(12) Uani 1 1 d D U . . .
H45A H -0.190949 0.557902 0.459888 0.339 Uiso 1 1 calc R U . . .
H45B H -0.222109 0.588046 0.473684 0.339 Uiso 1 1 calc R U . . .
H45C H -0.250810 0.518302 0.473982 0.339 Uiso 1 1 calc R U . . .
C46 C -0.1292(9) 0.6198(9) 0.4987(5) 0.209(11) Uani 1 1 d D U . . .
H46A H -0.096173 0.623726 0.489256 0.313 Uiso 1 1 calc R U . . .
H46B H -0.117971 0.626318 0.515535 0.313 Uiso 1 1 calc R U . . .
H46C H -0.139683 0.648737 0.493439 0.313 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mo1 O5 88.8(3) 11_556 . ?
O7 Mo1 O1 89.7(3) 11_556 . ?
O5 Mo1 O1 176.2(3) . . ?
O7 Mo1 Mo2 92.5(2) 11_556 . ?
O5 Mo1 Mo2 92.4(2) . . ?
O1 Mo1 Mo2 91.2(2) . . ?
O7 Mo1 O3 176.3(3) 11_556 2 ?
O5 Mo1 O3 90.2(3) . 2 ?
O1 Mo1 O3 91.0(4) . 2 ?
Mo2 Mo1 O3 91.1(3) . 2 ?
O2 Mo2 O8 87.9(3) . 11_556 ?
O2 Mo2 O6 175.2(3) . . ?
O8 Mo2 O6 88.5(3) 11_556 . ?
O2 Mo2 Mo1 92.7(2) . . ?
O8 Mo2 Mo1 90.1(3) 11_556 . ?
O6 Mo2 Mo1 90.5(2) . . ?
O2 Mo2 O4 91.9(3) . 2 ?
O8 Mo2 O4 177.0(4) 11_556 2 ?
O6 Mo2 O4 91.5(3) . 2 ?
Mo1 Mo2 O4 92.9(3) . 2 ?
C1 O1 Mo1 117.2(10) . . ?
C1 O2 Mo2 116.3(9) . . ?
C14 O3 Mo1 116.7(9) . 3 ?
C14 O4 Mo2 115.8(10) . 3 ?
C24 O5 Mo1 122.1(10) . . ?
C24 O6 Mo2 119.6(8) . . ?
C37 O7 Mo1 121.1(10) . 12_556 ?
C37 O8 Mo2 121.2(9) . 12_556 ?
C13 N1 C7 109.9(14) . . ?
C13 N1 C20 126.4(13) . . ?
C7 N1 C20 122.7(13) . . ?
C36 N2 C43 125.3(14) . . ?
C36 N2 C30 109.0(14) . . ?
C43 N2 C30 125.7(13) . . ?
O1 C1 O2 122.5(14) . . ?
O1 C1 C4 119.6(15) . . ?
O2 C1 C4 117.8(15) . . ?
C3 C2 C7 118.7(15) . . ?
C3 C2 C8 134.6(16) . . ?
C7 C2 C8 106.7(15) . . ?
C2 C3 C4 122.4(16) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.8(14) . . ?
C3 C4 C1 121.3(15) . . ?
C5 C4 C1 121.3(14) . . ?
C6 C5 C4 125.6(14) . . ?
C6 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C5 C6 C7 114.0(14) . . ?
C5 C6 H6 123.0 . . ?
C7 C6 H6 123.0 . . ?
N1 C7 C2 109.6(14) . . ?
N1 C7 C6 128.2(15) . . ?
C2 C7 C6 122.2(15) . . ?
C9 C8 C2 134.7(16) . . ?
C9 C8 C13 119.0(15) . . ?
C2 C8 C13 106.2(14) . . ?
C8 C9 C10 123.1(16) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C14 125.4(16) . . ?
C9 C10 C11 115.1(15) . . ?
C14 C10 C11 119.5(14) . . ?
C12 C11 C10 125.6(15) . . ?
C12 C11 H11 117.2 . . ?
C10 C11 H11 117.2 . . ?
C11 C12 C13 117.5(16) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
N1 C13 C12 132.3(16) . . ?
N1 C13 C8 107.4(14) . . ?
C12 C13 C8 119.4(15) . . ?
O4 C14 O3 123.3(15) . . ?
O4 C14 C10 121.1(16) . . ?
O3 C14 C10 115.5(14) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 H15 120.0 . . ?
C20 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C21 124.1(14) . . ?
C18 C17 C21 115.9(14) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 N1 120.8(12) . . ?
C15 C20 N1 119.2(12) . . ?
C23 C21 C22 109(2) . . ?
C23 C21 C17 112.5(19) . . ?
C22 C21 C17 111(2) . . ?
C23 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
C17 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O6 115.3(13) . . ?
O5 C24 C27 127.5(15) . . ?
O6 C24 C27 117.0(13) . . ?
C30 C25 C26 117.7(16) . . ?
C30 C25 C31 110.1(15) . . ?
C26 C25 C31 132.1(15) . . ?
C27 C26 C25 117.5(15) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C28 C27 C26 122.1(14) . . ?
C28 C27 C24 120.7(14) . . ?
C26 C27 C24 117.1(14) . . ?
C29 C28 C27 119.8(15) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 116.8(15) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 H29 121.6 . . ?
C25 C30 C29 126.0(17) . . ?
C25 C30 N2 106.3(15) . . ?
C29 C30 N2 127.6(15) . . ?
C36 C31 C32 116.5(16) . . ?
C36 C31 C25 107.8(15) . . ?
C32 C31 C25 135.3(15) . . ?
C33 C32 C31 121.1(15) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 121.6(15) . . ?
C32 C33 C37 120.5(14) . . ?
C34 C33 C37 117.8(15) . . ?
C33 C34 C35 118.2(14) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 116.3(14) . . ?
C36 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C35 C36 C31 126.1(17) . . ?
C35 C36 N2 127.2(16) . . ?
C31 C36 N2 106.7(16) . . ?
O7 C37 O8 115.0(14) . . ?
O7 C37 C33 123.9(15) . . ?
O8 C37 C33 120.8(14) . . ?
C39 C38 C43 120.0 . . ?
C39 C38 H38 120.0 . . ?
C43 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 C44 121.2(13) . . ?
C39 C40 C44 118.7(13) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 N2 121.8(12) . . ?
C38 C43 N2 118.2(12) . . ?
C45 C44 C46 112(2) . . ?
C45 C44 C40 116.4(17) . . ?
C46 C44 C40 110.8(16) . . ?
C45 C44 H44 105.7 . . ?
C46 C44 H44 105.7 . . ?
C40 C44 H44 105.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 O7 2.096(8) 11_556 ?
Mo1 O5 2.105(9) . ?
Mo1 O1 2.123(10) . ?
Mo1 Mo2 2.1272(17) . ?
Mo1 O3 2.128(10) 2 ?
Mo2 O2 2.076(10) . ?
Mo2 O8 2.099(8) 11_556 ?
Mo2 O6 2.112(9) . ?
Mo2 O4 2.138(11) 2 ?
O1 C1 1.257(16) . ?
O2 C1 1.333(16) . ?
O3 C14 1.319(17) . ?
O4 C14 1.267(16) . ?
O5 C24 1.250(15) . ?
O6 C24 1.393(16) . ?
O7 C37 1.279(15) . ?
O8 C37 1.358(16) . ?
N1 C13 1.371(18) . ?
N1 C7 1.422(19) . ?
N1 C20 1.466(15) . ?
N2 C36 1.431(19) . ?
N2 C43 1.457(15) . ?
N2 C30 1.459(19) . ?
C1 C4 1.49(2) . ?
C2 C3 1.378(19) . ?
C2 C7 1.43(2) . ?
C2 C8 1.45(2) . ?
C3 C4 1.414(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(19) . ?
C5 C6 1.386(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.47(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.37(2) . ?
C8 C13 1.51(2) . ?
C9 C10 1.376(18) . ?
C9 H9 0.9500 . ?
C10 C14 1.47(2) . ?
C10 C11 1.49(2) . ?
C11 C12 1.345(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C21 1.666(19) . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C21 C23 1.503(18) . ?
C21 C22 1.519(18) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.467(19) . ?
C25 C30 1.34(2) . ?
C25 C26 1.42(2) . ?
C25 C31 1.47(2) . ?
C26 C27 1.415(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(18) . ?
C28 C29 1.366(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9500 . ?
C31 C36 1.38(2) . ?
C31 C32 1.42(2) . ?
C32 C33 1.342(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.418(18) . ?
C33 C37 1.48(2) . ?
C34 C35 1.461(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.349(19) . ?
C35 H35 0.9500 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 C44 1.623(18) . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C44 C45 1.480(17) . ?
C44 C46 1.483(17) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
