#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:10:08 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557784.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_1557784
loop_
_publ_author_name
'Meng, Miao'
'Tang, Zheng'
'Mallick, Suman'
'Luo, Ming Hui'
'Tan, Zhibing'
'Liu, Jun-Yang'
'Shi, Jia'
'Yang, Yang'
'Liu, Chun Y.'
'Hong, Wenjing'
_publ_section_title
;
Enhanced charge transport via d(\d)-p(\p) conjugation in
Mo2-integrated single-molecule junctions.
;
_journal_issue 18
_journal_name_full Nanoscale
_journal_page_first 10320
_journal_page_last 10327
_journal_paper_doi 10.1039/d0nr00195c
_journal_volume 12
_journal_year 2020
_chemical_formula_moiety '2(C21 H19 Mo N3 O4)'
_chemical_formula_sum 'C42 H38 Mo2 N6 O8'
_chemical_formula_weight 946.66
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_date 2018-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-12-04 deposited with the CCDC. 2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha 76.922(9)
_cell_angle_beta 89.914(8)
_cell_angle_gamma 69.182(11)
_cell_formula_units_Z 2
_cell_length_a 12.1607(14)
_cell_length_b 12.8866(16)
_cell_length_c 13.6260(12)
_cell_measurement_reflns_used 3274
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 71.3000
_cell_measurement_theta_min 4.9170
_cell_volume 1936.8(4)
_computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'XH (Sheldrick, 2008)'
_computing_structure_solution 'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 64.00 89.00 0.50 20.00 -- 0.00 38.00 60.00 50
2 \w 23.00 89.00 0.50 20.00 -- 0.00 77.00-180.00 132
3 \w -16.00 11.00 0.50 20.00 -- 0.00 57.00 60.00 54
4 \w -17.00 8.00 0.50 20.00 -- 0.00 38.00 60.00 50
5 \w -87.00 -31.00 0.50 20.00 -- 0.00 -38.00-180.00 112
6 \w -27.00 8.00 0.50 20.00 -- 0.00 77.00-180.00 70
7 \w 54.00 81.00 0.50 20.00 -- 0.00 57.00 60.00 54
8 \w -85.00 -15.00 0.50 20.00 -- 0.00 -38.00 90.00 140
9 \w 69.00 112.00 0.50 60.00 -- 95.20 -30.00 -90.00 86
10 \w 35.00 115.00 0.50 60.00 -- 95.20 -45.00 -60.00 160
11 \w 83.00 127.00 0.50 60.00 -- 95.20 -82.00 -90.00 88
12 \w 55.00 127.00 0.50 60.00 -- 95.20 -82.00 60.00 144
13 \w 82.00 120.00 0.50 60.00 -- 95.20 77.00 150.00 76
14 \w 7.00 117.00 0.50 60.00 -- 95.20 -61.00-150.00 220
15 \w 16.00 43.00 0.50 60.00 -- 95.20 -82.00 -90.00 54
16 \w 37.00 118.00 0.50 60.00 -- 95.20 -61.00 60.00 162
17 \w 7.00 40.00 0.50 60.00 -- 95.20 -82.00 60.00 66
18 \w 58.00 103.00 0.50 60.00 -- 95.20 -82.00 0.00 90
19 \w 77.00 184.00 0.50 60.00 -- 95.20 45.00-150.00 214
20 \w 7.00 112.00 0.50 60.00 -- 95.20 -15.00-120.00 210
21 \w 14.00 126.00 0.50 60.00 -- 95.20 -82.00-150.00 224
22 \w 84.00 109.00 0.50 60.00 -- 95.20 -82.00 120.00 50
23 \w 22.00 57.00 0.50 60.00 -- 95.20 -82.00 150.00 70
24 \w 97.00 185.00 0.50 60.00 -- 95.20 0.00 120.00 176
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0631677000
_diffrn_orient_matrix_UB_12 -0.0860502000
_diffrn_orient_matrix_UB_13 0.0105708000
_diffrn_orient_matrix_UB_21 -0.0897588000
_diffrn_orient_matrix_UB_22 0.0804987000
_diffrn_orient_matrix_UB_23 -0.0891975000
_diffrn_orient_matrix_UB_31 0.0803809000
_diffrn_orient_matrix_UB_32 -0.0590438000
_diffrn_orient_matrix_UB_33 -0.0742055000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0882
_diffrn_reflns_av_unetI/netI 0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 19483
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 74.234
_diffrn_reflns_theta_min 3.342
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 5.831
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.80944
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour pink
_exptl_crystal_colour_primary pink
_exptl_crystal_density_diffrn 1.623
_exptl_crystal_description needle
_exptl_crystal_F_000 960
_exptl_crystal_size_max 0.06
_exptl_crystal_size_mid 0.02
_exptl_crystal_size_min 0.02
_refine_diff_density_max 4.169
_refine_diff_density_min -1.614
_refine_diff_density_rms 0.242
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.124
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 522
_refine_ls_number_reflns 7559
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.124
_refine_ls_R_factor_all 0.1569
_refine_ls_R_factor_gt 0.1007
_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/[\s^2^(Fo^2^)+(0.1160P)^2^+18.1775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2518
_refine_ls_wR_factor_ref 0.2858
_reflns_Friedel_coverage 0.000
_reflns_number_gt 4478
_reflns_number_total 7559
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d0nr00195c2.cif
_cod_data_source_block Mo2_NA
_cod_depositor_comments
'Adding full bibliography for 1557783--1557784.cif.'
_cod_original_cell_volume 1936.9(4)
_cod_database_code 1557784
_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.
;
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15),
C16(H16), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C30(H30), C32(H32),
C33(H33), C35(H35), C36(H36), C40(H40), C42(H42), C43(H43), C45(H45),
C46(H46), C50(H50)
2.b Idealised Me refined as rotating group:
C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C37(H37A,H37B,H37C), C47(H47A,H47B,
H47C)
;
_shelx_res_file
;
Mo2_NA.res created by SHELXL-2014/7
TITL mo_na_2_a.res in P-1
REM Old TITL mo_na_2_a.res in P-1
REM SHELXT solution in P-1
REM R1 0.199, Rweak 0.020, Alpha 0.107, Orientation as input
REM Formula found by SHELXT: C45 N10 O5 Mo2
CELL 1.54184 12.160719 12.886628 13.626017 76.9222 89.9139 69.1821
ZERR 2 0.001372 0.001575 0.001234 0.0092 0.0083 0.0108
LATT 1
SFAC C H Mo N O
UNIT 84 76 4 12 16
L.S. 20
PLAN 20
TEMP -123.15(10)
BOND $H
FMAP 2
ACTA
REM
REM
REM
WGHT 0.116000 18.177500
FVAR 0.29102
MO1 3 0.523568 0.016586 0.424149 11.00000 0.04550 0.04751 =
0.02093 -0.00588 0.00392 -0.02057
MO2 3 0.968834 0.005237 0.925407 11.00000 0.04634 0.05019 =
0.02236 -0.00934 0.00320 -0.02315
N1 4 0.456740 0.198475 0.412092 11.00000 0.05687 0.03469 =
0.02851 0.00632 0.00281 -0.02205
N2 4 0.402255 0.162141 0.574258 11.00000 0.04513 0.04128 =
0.02675 -0.01522 0.00944 -0.01066
N3 4 0.981250 0.177829 1.042894 11.00000 0.05385 0.05619 =
0.02897 -0.01566 -0.00426 -0.02651
N4 4 0.913277 0.188935 0.882946 11.00000 0.04846 0.05233 =
0.02469 -0.00132 -0.00612 -0.01946
N5 4 0.945053 0.013708 0.731928 11.00000 0.04159 0.06355 =
0.04590 -0.01493 0.00783 -0.02579
N6 4 0.526456 0.078014 1.224569 11.00000 0.04361 0.06347 =
0.03278 -0.00947 0.00896 -0.01902
O1 5 0.496138 0.541510 0.097014 11.00000 0.08240 0.05251 =
0.03443 0.00153 0.00783 -0.03306
O2 5 0.204653 0.342768 0.898202 11.00000 0.08622 0.06164 =
0.04540 -0.01795 0.02524 -0.03679
O3 5 1.007064 0.435448 1.315731 11.00000 0.11605 0.10472 =
0.05036 -0.03791 0.01611 -0.06748
O4 5 0.691237 0.467910 0.504929 11.00000 0.09637 0.07127 =
0.02957 -0.00153 -0.00746 -0.04352
O5 5 0.688869 0.018757 0.468242 11.00000 0.04314 0.05308 =
0.03142 -0.01428 0.01270 -0.02798
O6 5 0.642697 -0.018396 0.628893 11.00000 0.04482 0.07193 =
0.02702 -0.00778 0.00563 -0.03280
O7 5 0.857849 0.018507 1.122276 11.00000 0.03489 0.06036 =
0.02469 -0.01831 0.00555 -0.02097
O8 5 0.794144 0.029534 0.966121 11.00000 0.04460 0.06880 =
0.01791 -0.01034 0.00380 -0.02563
C1 1 0.411142 0.234957 0.491340 11.00000 0.05258 0.04250 =
0.03139 -0.00386 0.00960 -0.02024
AFIX 43
H1 2 0.384315 0.314346 0.489067 11.00000 -1.20000
AFIX 0
C2 1 0.931691 0.238314 0.953058 11.00000 0.05637 0.04814 =
0.03165 -0.00550 -0.00163 -0.02375
AFIX 43
H2 2 0.908490 0.319202 0.937877 11.00000 -1.20000
AFIX 0
C3 1 0.716508 0.002044 0.566850 11.00000 0.00968 0.02679 =
0.01345 -0.00879 0.00069 -0.01043
C4 1 0.814290 0.029370 0.596387 11.00000 0.06362 0.07370 =
0.04143 -0.01356 0.00816 -0.02858
C5 1 0.870024 0.088274 0.528181 11.00000 0.07925 0.06636 =
0.03485 -0.00151 0.00008 -0.04461
AFIX 43
H5 2 0.844791 0.111556 0.458073 11.00000 -1.20000
AFIX 0
C6 1 0.963119 0.112626 0.563942 11.00000 0.10514 0.07037 =
0.04094 -0.00722 0.01057 -0.05792
AFIX 43
H6 2 1.002152 0.153849 0.519844 11.00000 -1.20000
AFIX 0
C7 1 0.995764 0.074226 0.665925 11.00000 0.05261 0.05816 =
0.05049 -0.01603 0.00711 -0.03057
AFIX 43
H7 2 1.058125 0.091382 0.691704 11.00000 -1.20000
AFIX 0
C8 1 0.855555 -0.006618 0.695862 11.00000 0.04436 0.06324 =
0.03015 0.00092 -0.00127 -0.02458
AFIX 43
H8 2 0.818362 -0.048326 0.741621 11.00000 -1.20000
AFIX 0
PART 1
C9 1 0.779177 0.024651 1.058795 11.00000 0.03507
PART 0
C10 1 0.654004 0.063412 1.087626 11.00000 0.05948 0.05163 =
0.02615 -0.00464 0.00599 -0.02127
C11 1 0.463900 0.284857 0.327629 11.00000 0.07019 0.04838 =
0.02774 -0.00366 0.00870 -0.02824
C12 1 0.572679 0.279970 0.294753 11.00000 0.06338 0.06362 =
0.04339 -0.01479 0.00702 -0.03206
AFIX 43
H12 2 0.641999 0.217042 0.325082 11.00000 -1.20000
AFIX 0
C13 1 0.580586 0.368265 0.216363 11.00000 0.05350 0.05739 =
0.04372 -0.01328 0.00956 -0.01808
AFIX 43
H13 2 0.655376 0.365785 0.194176 11.00000 -1.20000
AFIX 0
C14 1 0.480037 0.458058 0.171950 11.00000 0.08068 0.04599 =
0.03312 -0.00999 0.01087 -0.03288
C15 1 0.370712 0.459042 0.199454 11.00000 0.05986 0.05440 =
0.03328 0.00095 -0.00078 -0.01908
AFIX 43
H15 2 0.301004 0.518364 0.164883 11.00000 -1.20000
AFIX 0
C16 1 0.363024 0.371392 0.279263 11.00000 0.07021 0.05479 =
0.04055 0.00738 0.01242 -0.02874
AFIX 43
H16 2 0.287989 0.372258 0.299545 11.00000 -1.20000
AFIX 0
C17 1 0.397447 0.629012 0.043632 11.00000 0.07646 0.04361 =
0.04351 0.00099 0.00465 -0.00880
AFIX 137
H17A 2 0.421698 0.675054 -0.013539 11.00000 -1.50000
H17B 2 0.355917 0.677480 0.088196 11.00000 -1.50000
H17C 2 0.344752 0.596541 0.018392 11.00000 -1.50000
AFIX 0
C20 1 0.633815 0.058361 1.188568 11.00000 0.05158 0.05933 =
0.03974 -0.00803 -0.00192 -0.02037
AFIX 43
H20 2 0.699670 0.039906 1.235393 11.00000 -1.20000
AFIX 0
C21 1 0.353318 0.210296 0.657263 11.00000 0.05599 0.04385 =
0.03442 -0.01766 0.00823 -0.02095
C22 1 0.408886 0.263797 0.702822 11.00000 0.05814 0.06818 =
0.03844 -0.01269 0.01221 -0.02358
AFIX 43
H22 2 0.481370 0.268526 0.680461 11.00000 -1.20000
AFIX 0
C23 1 0.359390 0.312708 0.783640 11.00000 0.07278 0.07591 =
0.03591 -0.02032 0.00314 -0.03851
AFIX 43
H23 2 0.395645 0.354745 0.812023 11.00000 -1.20000
AFIX 0
C24 1 0.259980 0.299292 0.820370 11.00000 0.07448 0.04257 =
0.02835 -0.00852 0.01555 -0.01945
C25 1 0.206324 0.240663 0.777082 11.00000 0.05965 0.05702 =
0.05162 -0.01885 0.02547 -0.02295
AFIX 43
H25 2 0.137970 0.229476 0.803544 11.00000 -1.20000
AFIX 0
C26 1 0.252983 0.196951 0.693027 11.00000 0.05713 0.05160 =
0.04611 -0.00873 0.00202 -0.02687
AFIX 43
H26 2 0.214624 0.158604 0.661797 11.00000 -1.20000
AFIX 0
C27 1 0.245312 0.418973 0.932467 11.00000 0.11176 0.07581 =
0.05235 -0.02813 0.01925 -0.05391
AFIX 137
H27A 2 0.247936 0.478927 0.874660 11.00000 -1.50000
H27B 2 0.324668 0.377207 0.967048 11.00000 -1.50000
H27C 2 0.191647 0.453859 0.979554 11.00000 -1.50000
AFIX 0
C30 1 0.437996 0.107409 1.157219 11.00000 0.04580 0.05185 =
0.03780 -0.00670 0.00261 -0.01456
AFIX 43
H30 2 0.362219 0.119016 1.181297 11.00000 -1.20000
AFIX 0
C31 1 0.989317 0.240980 1.114810 11.00000 0.04894 0.05101 =
0.03344 -0.01505 0.00286 -0.01882
C32 1 0.912975 0.247260 1.194261 11.00000 0.07630 0.05250 =
0.03544 -0.00988 -0.00093 -0.03969
AFIX 43
H32 2 0.858615 0.208888 1.199802 11.00000 -1.20000
AFIX 0
C33 1 0.918230 0.309449 1.263380 11.00000 0.07799 0.06690 =
0.03228 -0.01988 0.01465 -0.03858
AFIX 43
H33 2 0.868716 0.312004 1.317474 11.00000 -1.20000
AFIX 0
C34 1 0.996639 0.369242 1.254233 11.00000 0.08423 0.07623 =
0.04329 -0.02386 0.00588 -0.04367
C35 1 1.071886 0.360951 1.177959 11.00000 0.10559 0.14275 =
0.05457 -0.04540 0.03382 -0.09029
AFIX 43
H35 2 1.127297 0.398093 1.173256 11.00000 -1.20000
AFIX 0
C36 1 1.067203 0.297588 1.106691 11.00000 0.08808 0.09878 =
0.04181 -0.03397 0.01765 -0.06047
AFIX 43
H36 2 1.117754 0.294138 1.053326 11.00000 -1.20000
AFIX 0
C37 1 0.918880 0.459730 1.387017 11.00000 0.10025 0.07128 =
0.04219 -0.02315 0.01285 -0.02971
AFIX 137
H37A 2 0.840824 0.477478 1.353608 11.00000 -1.50000
H37B 2 0.919367 0.525368 1.411662 11.00000 -1.50000
H37C 2 0.936631 0.392814 1.444134 11.00000 -1.50000
AFIX 0
C40 1 0.555510 0.098680 1.018452 11.00000 0.05328 0.05766 =
0.02742 -0.00796 0.00844 -0.01544
AFIX 43
H40 2 0.564259 0.105807 0.948217 11.00000 -1.20000
AFIX 0
C41 1 0.857174 0.260747 0.786700 11.00000 0.05672 0.06372 =
0.03399 0.00046 -0.00821 -0.03343
C42 1 0.888631 0.351232 0.733893 11.00000 0.05809 0.05036 =
0.04159 -0.01032 -0.00205 -0.02388
AFIX 43
H42 2 0.949380 0.367938 0.763043 11.00000 -1.20000
AFIX 0
C43 1 0.832827 0.416891 0.639902 11.00000 0.08684 0.05289 =
0.03379 -0.00292 0.00686 -0.03767
AFIX 43
H43 2 0.856788 0.476709 0.604532 11.00000 -1.20000
AFIX 0
C44 1 0.744696 0.395977 0.598681 11.00000 0.07421 0.05274 =
0.03426 -0.00143 -0.00468 -0.02119
C45 1 0.710142 0.309741 0.648662 11.00000 0.05400 0.06876 =
0.02942 -0.00731 -0.00688 -0.02721
AFIX 43
H45 2 0.648747 0.294637 0.618671 11.00000 -1.20000
AFIX 0
C46 1 0.766077 0.242378 0.745758 11.00000 0.06454 0.06965 =
0.03794 -0.01100 0.01111 -0.03028
AFIX 43
H46 2 0.739634 0.184646 0.781821 11.00000 -1.20000
AFIX 0
C47 1 0.633841 0.423784 0.443472 11.00000 0.09614 0.07795 =
0.05849 -0.00480 -0.02477 -0.03883
AFIX 137
H47A 2 0.621750 0.469355 0.373536 11.00000 -1.50000
H47B 2 0.557259 0.427424 0.468433 11.00000 -1.50000
H47C 2 0.682850 0.344081 0.445977 11.00000 -1.50000
AFIX 0
C50 1 0.444478 0.123106 1.054610 11.00000 0.06269 0.04930 =
0.04480 -0.01248 0.01013 -0.02542
AFIX 43
H50 2 0.375199 0.149838 1.009718 11.00000 -1.20000
AFIX 0
HKLF 4
REM mo_na_2_a.res in P-1
REM R1 = 0.1007 for 4478 Fo > 4sig(Fo) and 0.1569 for all 7559 data
REM 522 parameters refined using 0 restraints
END
WGHT 0.1816 10.1082
REM Highest difference peak 4.169, deepest hole -1.614, 1-sigma level 0.242
Q1 1 0.7784 0.0020 0.4285 11.00000 0.05 4.17
Q2 1 0.9741 -0.0041 0.5724 11.00000 0.05 4.14
Q3 1 0.5360 -0.0166 1.0767 11.00000 0.05 4.04
Q4 1 0.7113 0.0127 0.9219 11.00000 0.05 3.71
Q5 1 0.7847 -0.0211 1.0779 11.00000 0.05 2.84
Q6 1 0.4254 0.0350 0.4629 11.00000 0.05 1.77
Q7 1 0.9923 0.0928 1.0529 11.00000 0.05 1.39
Q8 1 0.9221 0.0114 1.0835 11.00000 0.05 1.33
Q9 1 0.6207 -0.0111 0.3905 11.00000 0.05 1.30
Q10 1 0.7625 0.0660 1.0501 11.00000 0.05 1.29
Q11 1 0.4426 0.0911 0.5620 11.00000 0.05 1.25
Q12 1 0.6080 0.0360 0.4266 11.00000 0.05 1.22
Q13 1 0.4800 0.1238 0.4230 11.00000 0.05 1.21
Q14 1 0.9391 0.0896 0.9035 11.00000 0.05 1.19
Q15 1 0.8675 0.0237 0.9637 11.00000 0.05 1.14
Q16 1 0.8759 -0.0023 0.8810 11.00000 0.05 1.12
Q17 1 0.8838 -0.0215 0.9335 11.00000 0.05 1.10
Q18 1 0.5402 -0.0411 0.4375 11.00000 0.05 1.01
Q19 1 1.0634 -0.0609 0.9948 11.00000 0.05 0.97
Q20 1 0.9362 0.0339 1.1280 11.00000 0.05 0.90
;
_shelx_res_checksum 69412
_shelx_shelxl_version_number 2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.739
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.52357(10) 0.01659(9) 0.42415(7) 0.0374(3) Uani 1 1 d . . . . .
Mo2 Mo 0.96883(10) 0.00524(9) 0.92541(7) 0.0380(3) Uani 1 1 d . . . . .
N1 N 0.4567(10) 0.1985(9) 0.4121(7) 0.041(3) Uani 1 1 d . . . . .
N2 N 0.4023(9) 0.1621(9) 0.5743(7) 0.038(2) Uani 1 1 d . . . . .
N3 N 0.9812(10) 0.1778(10) 1.0429(7) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.9133(10) 0.1889(9) 0.8829(7) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.9451(10) 0.0137(10) 0.7319(9) 0.048(3) Uani 1 1 d . . . . .
N6 N 0.5265(10) 0.0780(10) 1.2246(8) 0.047(3) Uani 1 1 d . . . . .
O1 O 0.4961(10) 0.5415(8) 0.0970(7) 0.056(3) Uani 1 1 d . . . . .
O2 O 0.2047(10) 0.3428(9) 0.8982(7) 0.061(3) Uani 1 1 d . . . . .
O3 O 1.0071(12) 0.4354(11) 1.3157(8) 0.079(4) Uani 1 1 d . . . . .
O4 O 0.6912(11) 0.4679(9) 0.5049(7) 0.064(3) Uani 1 1 d . . . . .
O5 O 0.6889(7) 0.0188(7) 0.4682(6) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.6427(8) -0.0184(8) 0.6289(6) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.8578(7) 0.0185(8) 1.1223(6) 0.0376(19) Uani 1 1 d . . . . .
O8 O 0.7941(8) 0.0295(8) 0.9661(6) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.4111(12) 0.2350(12) 0.4913(9) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.3843 0.3143 0.4891 0.051 Uiso 1 1 calc R . . . .
C2 C 0.9317(13) 0.2383(12) 0.9531(9) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.9085 0.3192 0.9379 0.054 Uiso 1 1 calc R . . . .
C3 C 0.7165(8) 0.0020(8) 0.5669(6) 0.0149(18) Uani 1 1 d . . . . .
C4 C 0.8143(15) 0.0294(14) 0.5964(11) 0.059(4) Uani 1 1 d . . . . .
C5 C 0.8700(15) 0.0883(13) 0.5282(11) 0.057(4) Uani 1 1 d . . . . .
H5 H 0.8448 0.1116 0.4581 0.068 Uiso 1 1 calc R . . . .
C6 C 0.9631(17) 0.1126(14) 0.5639(11) 0.066(5) Uani 1 1 d . . . . .
H6 H 1.0022 0.1538 0.5198 0.079 Uiso 1 1 calc R . . . .
C7 C 0.9958(13) 0.0742(13) 0.6659(11) 0.050(3) Uani 1 1 d . . . . .
H7 H 1.0581 0.0914 0.6917 0.060 Uiso 1 1 calc R . . . .
C8 C 0.8556(12) -0.0066(12) 0.6959(9) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.8184 -0.0483 0.7416 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7792(11) 0.0247(10) 1.0588(9) 0.035(3) Uiso 1 1 d . . . A 1
C10 C 0.6540(13) 0.0634(12) 1.0876(9) 0.046(3) Uani 1 1 d . . . . .
C11 C 0.4639(14) 0.2849(12) 0.3276(9) 0.048(3) Uani 1 1 d . . . . .
C12 C 0.5727(14) 0.2800(14) 0.2948(11) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.6420 0.2170 0.3251 0.065 Uiso 1 1 calc R . . . .
C13 C 0.5806(14) 0.3683(13) 0.2164(11) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.6554 0.3658 0.1942 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4800(15) 0.4581(12) 0.1720(10) 0.050(4) Uani 1 1 d . . . . .
C15 C 0.3707(14) 0.4590(13) 0.1995(10) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.3010 0.5184 0.1649 0.062 Uiso 1 1 calc R . . . .
C16 C 0.3630(15) 0.3714(13) 0.2793(10) 0.057(4) Uani 1 1 d . . . . .
H16 H 0.2880 0.3723 0.2995 0.068 Uiso 1 1 calc R . . . .
C17 C 0.3974(15) 0.6290(12) 0.0436(11) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.4217 0.6751 -0.0135 0.090 Uiso 1 1 calc GR . . . .
H17B H 0.3559 0.6775 0.0882 0.090 Uiso 1 1 calc GR . . . .
H17C H 0.3448 0.5965 0.0184 0.090 Uiso 1 1 calc GR . . . .
C20 C 0.6338(13) 0.0584(13) 1.1886(10) 0.051(3) Uani 1 1 d . . . . .
H20 H 0.6997 0.0399 1.2354 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3533(13) 0.2103(11) 0.6573(9) 0.043(3) Uani 1 1 d . . . . .
C22 C 0.4089(14) 0.2638(13) 0.7028(10) 0.055(4) Uani 1 1 d . . . . .
H22 H 0.4814 0.2685 0.6805 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3594(15) 0.3127(14) 0.7836(10) 0.057(4) Uani 1 1 d . . . . .
H23 H 0.3956 0.3547 0.8120 0.069 Uiso 1 1 calc R . . . .
C24 C 0.2600(14) 0.2993(12) 0.8204(9) 0.049(3) Uani 1 1 d . . . . .
C25 C 0.2063(14) 0.2407(13) 0.7771(11) 0.055(4) Uani 1 1 d . . . . .
H25 H 0.1380 0.2295 0.8035 0.066 Uiso 1 1 calc R . . . .
C26 C 0.2530(13) 0.1970(12) 0.6930(11) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.2146 0.1586 0.6618 0.060 Uiso 1 1 calc R . . . .
C27 C 0.2453(18) 0.4190(15) 0.9325(12) 0.072(5) Uani 1 1 d . . . . .
H27A H 0.2479 0.4789 0.8747 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.3247 0.3772 0.9670 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.1916 0.4539 0.9796 0.108 Uiso 1 1 calc GR . . . .
C30 C 0.4380(13) 0.1074(12) 1.1572(10) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.3622 0.1190 1.1813 0.056 Uiso 1 1 calc R . . . .
C31 C 0.9893(12) 0.2410(12) 1.1148(9) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.9130(14) 0.2473(12) 1.1943(10) 0.050(4) Uani 1 1 d . . . . .
H32 H 0.8586 0.2089 1.1998 0.060 Uiso 1 1 calc R . . . .
C33 C 0.9182(15) 0.3094(13) 1.2634(10) 0.054(4) Uani 1 1 d . . . . .
H33 H 0.8687 0.3120 1.3175 0.065 Uiso 1 1 calc R . . . .
C34 C 0.9966(16) 0.3692(15) 1.2542(11) 0.062(4) Uani 1 1 d . . . . .
C35 C 1.0719(18) 0.3610(19) 1.1780(13) 0.085(6) Uani 1 1 d . . . . .
H35 H 1.1273 0.3981 1.1733 0.102 Uiso 1 1 calc R . . . .
C36 C 1.0672(16) 0.2976(15) 1.1067(11) 0.066(5) Uani 1 1 d . . . . .
H36 H 1.1178 0.2941 1.0533 0.079 Uiso 1 1 calc R . . . .
C37 C 0.9189(17) 0.4597(15) 1.3870(12) 0.070(5) Uani 1 1 d . . . . .
H37A H 0.8408 0.4775 1.3536 0.105 Uiso 1 1 calc GR . . . .
H37B H 0.9194 0.5254 1.4117 0.105 Uiso 1 1 calc GR . . . .
H37C H 0.9366 0.3928 1.4441 0.105 Uiso 1 1 calc GR . . . .
C40 C 0.5555(13) 0.0987(12) 1.0185(10) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.5643 0.1058 0.9482 0.057 Uiso 1 1 calc R . . . .
C41 C 0.8572(13) 0.2607(13) 0.7867(10) 0.050(4) Uani 1 1 d . . . . .
C42 C 0.8886(13) 0.3512(12) 0.7339(10) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.9494 0.3679 0.7630 0.059 Uiso 1 1 calc R . . . .
C43 C 0.8328(15) 0.4169(13) 0.6399(10) 0.056(4) Uani 1 1 d . . . . .
H43 H 0.8568 0.4767 0.6045 0.067 Uiso 1 1 calc R . . . .
C44 C 0.7447(15) 0.3960(13) 0.5987(10) 0.056(4) Uani 1 1 d . . . . .
C45 C 0.7101(13) 0.3097(13) 0.6487(9) 0.050(3) Uani 1 1 d . . . . .
H45 H 0.6487 0.2946 0.6187 0.060 Uiso 1 1 calc R . . . .
C46 C 0.7661(14) 0.2424(14) 0.7458(10) 0.056(4) Uani 1 1 d . . . . .
H46 H 0.7396 0.1846 0.7818 0.067 Uiso 1 1 calc R . . . .
C47 C 0.6338(18) 0.4238(16) 0.4435(13) 0.077(5) Uani 1 1 d . . . . .
H47A H 0.6218 0.4694 0.3735 0.116 Uiso 1 1 calc GR . . . .
H47B H 0.5573 0.4274 0.4684 0.116 Uiso 1 1 calc GR . . . .
H47C H 0.6828 0.3441 0.4460 0.116 Uiso 1 1 calc GR . . . .
C50 C 0.4445(14) 0.1231(12) 1.0546(11) 0.051(3) Uani 1 1 d . . . . .
H50 H 0.3752 0.1498 1.0097 0.061 Uiso 1 1 calc R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0455(6) 0.0475(6) 0.0209(5) -0.0059(4) 0.0039(4) -0.0206(5)
Mo2 0.0463(6) 0.0502(7) 0.0224(5) -0.0093(4) 0.0032(4) -0.0231(5)
N1 0.057(7) 0.035(6) 0.029(5) 0.006(4) 0.003(5) -0.022(5)
N2 0.045(6) 0.041(6) 0.027(5) -0.015(4) 0.009(4) -0.011(5)
N3 0.054(7) 0.056(7) 0.029(5) -0.016(5) -0.004(5) -0.027(6)
N4 0.048(6) 0.052(7) 0.025(5) -0.001(5) -0.006(4) -0.019(5)
N5 0.042(6) 0.064(8) 0.046(6) -0.015(6) 0.008(5) -0.026(6)
N6 0.044(6) 0.063(8) 0.033(6) -0.009(5) 0.009(5) -0.019(6)
O1 0.082(8) 0.053(6) 0.034(5) 0.002(4) 0.008(5) -0.033(6)
O2 0.086(8) 0.062(7) 0.045(6) -0.018(5) 0.025(5) -0.037(6)
O3 0.116(11) 0.105(10) 0.050(6) -0.038(7) 0.016(7) -0.067(9)
O4 0.096(9) 0.071(7) 0.030(5) -0.002(5) -0.007(5) -0.044(6)
O5 0.043(5) 0.053(5) 0.031(4) -0.014(4) 0.013(4) -0.028(4)
O6 0.045(5) 0.072(6) 0.027(4) -0.008(4) 0.006(4) -0.033(5)
O7 0.035(5) 0.060(6) 0.025(4) -0.018(4) 0.006(3) -0.021(4)
O8 0.045(5) 0.069(6) 0.018(4) -0.010(4) 0.004(3) -0.026(5)
C1 0.053(8) 0.042(7) 0.031(6) -0.004(5) 0.010(6) -0.020(6)
C2 0.056(8) 0.048(8) 0.032(6) -0.005(6) -0.002(6) -0.024(7)
C3 0.010(4) 0.027(5) 0.013(4) -0.009(4) 0.001(3) -0.010(4)
C4 0.064(10) 0.074(11) 0.041(8) -0.014(7) 0.008(7) -0.029(8)
C5 0.079(11) 0.066(10) 0.035(7) -0.002(7) 0.000(7) -0.045(9)
C6 0.105(14) 0.070(11) 0.041(8) -0.007(7) 0.011(8) -0.058(11)
C7 0.053(9) 0.058(9) 0.050(8) -0.016(7) 0.007(7) -0.031(7)
C8 0.044(8) 0.063(9) 0.030(6) 0.001(6) -0.001(6) -0.025(7)
C10 0.059(9) 0.052(8) 0.026(6) -0.005(6) 0.006(6) -0.021(7)
C11 0.070(10) 0.048(8) 0.028(6) -0.004(6) 0.009(6) -0.028(7)
C12 0.063(10) 0.064(10) 0.043(8) -0.015(7) 0.007(7) -0.032(8)
C13 0.054(9) 0.057(9) 0.044(8) -0.013(7) 0.010(7) -0.018(7)
C14 0.081(11) 0.046(8) 0.033(7) -0.010(6) 0.011(7) -0.033(8)
C15 0.060(9) 0.054(9) 0.033(7) 0.001(6) -0.001(6) -0.019(7)
C16 0.070(10) 0.055(9) 0.041(8) 0.007(7) 0.012(7) -0.029(8)
C17 0.076(11) 0.044(8) 0.044(8) 0.001(6) 0.005(8) -0.009(8)
C20 0.052(8) 0.059(9) 0.040(7) -0.008(6) -0.002(6) -0.020(7)
C21 0.056(8) 0.044(7) 0.034(6) -0.018(6) 0.008(6) -0.021(7)
C22 0.058(9) 0.068(10) 0.038(7) -0.013(7) 0.012(7) -0.024(8)
C23 0.073(11) 0.076(11) 0.036(7) -0.020(7) 0.003(7) -0.039(9)
C24 0.074(10) 0.043(8) 0.028(6) -0.009(5) 0.016(6) -0.019(7)
C25 0.060(9) 0.057(9) 0.052(8) -0.019(7) 0.025(7) -0.023(8)
C26 0.057(9) 0.052(8) 0.046(8) -0.009(6) 0.002(7) -0.027(7)
C27 0.112(15) 0.076(12) 0.052(9) -0.028(9) 0.019(10) -0.054(11)
C30 0.046(8) 0.052(8) 0.038(7) -0.007(6) 0.003(6) -0.015(7)
C31 0.049(8) 0.051(8) 0.033(6) -0.015(6) 0.003(6) -0.019(7)
C32 0.076(10) 0.053(8) 0.035(7) -0.010(6) -0.001(7) -0.040(8)
C33 0.078(11) 0.067(10) 0.032(7) -0.020(7) 0.015(7) -0.039(9)
C34 0.084(12) 0.076(11) 0.043(8) -0.024(8) 0.006(8) -0.044(10)
C35 0.106(15) 0.143(19) 0.055(10) -0.045(11) 0.034(10) -0.090(15)
C36 0.088(12) 0.099(13) 0.042(8) -0.034(8) 0.018(8) -0.060(11)
C37 0.100(14) 0.071(11) 0.042(8) -0.023(8) 0.013(9) -0.030(10)
C40 0.053(8) 0.058(9) 0.027(6) -0.008(6) 0.008(6) -0.015(7)
C41 0.057(9) 0.064(9) 0.034(7) 0.000(6) -0.008(6) -0.033(8)
C42 0.058(9) 0.050(8) 0.042(7) -0.010(6) -0.002(6) -0.024(7)
C43 0.087(12) 0.053(9) 0.034(7) -0.003(6) 0.007(7) -0.038(8)
C44 0.074(11) 0.053(9) 0.034(7) -0.001(6) -0.005(7) -0.021(8)
C45 0.054(8) 0.069(10) 0.029(6) -0.007(6) -0.007(6) -0.027(8)
C46 0.065(10) 0.070(10) 0.038(7) -0.011(7) 0.011(7) -0.030(8)
C47 0.096(14) 0.078(12) 0.058(10) -0.005(9) -0.025(10) -0.039(11)
C50 0.063(9) 0.049(8) 0.045(8) -0.012(6) 0.010(7) -0.025(7)
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
Mo1 Mo1 N1 91.5(3) 2_656 . ?
Mo1 Mo1 N2 92.9(3) 2_656 2_656 ?
Mo1 Mo1 O6 89.6(2) 2_656 2_656 ?
N2 Mo1 N1 175.4(4) 2_656 . ?
O5 Mo1 Mo1 93.5(2) . 2_656 ?
O5 Mo1 N1 86.0(4) . . ?
O5 Mo1 N2 92.4(4) . 2_656 ?
O5 Mo1 O6 176.9(3) . 2_656 ?
O6 Mo1 N1 93.2(4) 2_656 . ?
O6 Mo1 N2 88.2(4) 2_656 2_656 ?
Mo2 Mo2 N3 91.3(3) 2_757 2_757 ?
Mo2 Mo2 N4 92.9(3) 2_757 . ?
Mo2 Mo2 O7 89.8(2) 2_757 2_757 ?
N4 Mo2 N3 175.8(4) . 2_757 ?
O7 Mo2 N3 87.4(4) 2_757 2_757 ?
O7 Mo2 N4 92.9(4) 2_757 . ?
O8 Mo2 Mo2 92.8(2) . 2_757 ?
O8 Mo2 N3 92.6(4) . 2_757 ?
O8 Mo2 N4 86.9(4) . . ?
O8 Mo2 O7 177.5(3) . 2_757 ?
C1 N1 Mo1 117.9(8) . . ?
C1 N1 C11 115.8(11) . . ?
C11 N1 Mo1 126.2(9) . . ?
C1 N2 Mo1 116.8(8) . 2_656 ?
C1 N2 C21 116.5(11) . . ?
C21 N2 Mo1 126.5(8) . 2_656 ?
C2 N3 Mo2 118.2(9) . 2_757 ?
C2 N3 C31 116.2(12) . . ?
C31 N3 Mo2 125.4(8) . 2_757 ?
C2 N4 Mo2 116.4(8) . . ?
C2 N4 C41 118.0(12) . . ?
C41 N4 Mo2 125.6(9) . . ?
C8 N5 C7 117.5(12) . . ?
C30 N6 C20 115.8(12) . . ?
C14 O1 C17 118.4(13) . . ?
C24 O2 C27 116.8(12) . . ?
C34 O3 C37 116.6(13) . . ?
C44 O4 C47 116.6(12) . . ?
C3 O5 Mo1 117.7(6) . . ?
C3 O6 Mo1 121.2(6) . 2_656 ?
C9 O7 Mo2 118.1(7) . 2_757 ?
C9 O8 Mo2 115.8(7) . . ?
N1 C1 N2 120.8(12) . . ?
N1 C1 H1 119.6 . . ?
N2 C1 H1 119.6 . . ?
N3 C2 N4 121.1(13) . . ?
N3 C2 H2 119.4 . . ?
N4 C2 H2 119.4 . . ?
O5 C3 C4 118.2(9) . . ?
O6 C3 O5 118.0(8) . . ?
O6 C3 C4 122.7(9) . . ?
C5 C4 C3 123.3(13) . . ?
C8 C4 C3 117.8(13) . . ?
C8 C4 C5 118.9(14) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.3(14) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 121.6 . . ?
C7 C6 C5 116.8(13) . . ?
C7 C6 H6 121.6 . . ?
N5 C7 C6 124.3(13) . . ?
N5 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N5 C8 C4 123.2(13) . . ?
N5 C8 H8 118.4 . . ?
C4 C8 H8 118.4 . . ?
O7 C9 O8 123.2(11) . . ?
O7 C9 C10 116.8(11) . . ?
O8 C9 C10 117.4(11) . . ?
C20 C10 C9 119.2(12) . . ?
C20 C10 C40 117.3(13) . . ?
C40 C10 C9 123.4(11) . . ?
C12 C11 N1 119.7(13) . . ?
C16 C11 N1 120.1(13) . . ?
C16 C11 C12 120.1(13) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(15) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(14) . . ?
C14 C13 H13 120.1 . . ?
O1 C14 C15 123.5(14) . . ?
C13 C14 O1 115.9(14) . . ?
C13 C14 C15 120.5(13) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(14) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.0(14) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C20 C10 124.2(13) . . ?
N6 C20 H20 117.9 . . ?
C10 C20 H20 117.9 . . ?
C22 C21 N2 120.6(12) . . ?
C22 C21 C26 120.1(13) . . ?
C26 C21 N2 119.2(12) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(14) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(14) . . ?
C24 C23 H23 120.1 . . ?
O2 C24 C25 115.5(13) . . ?
C23 C24 O2 124.8(13) . . ?
C23 C24 C25 119.7(13) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(13) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.7(13) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C30 H30 117.1 . . ?
N6 C30 C50 125.9(14) . . ?
C50 C30 H30 117.1 . . ?
C32 C31 N3 119.0(12) . . ?
C36 C31 N3 121.2(12) . . ?
C36 C31 C32 119.9(12) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.7(13) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(13) . . ?
C34 C33 H33 119.7 . . ?
O3 C34 C33 125.7(14) . . ?
O3 C34 C35 115.0(15) . . ?
C35 C34 C33 119.3(14) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(15) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.9(14) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C40 H40 120.7 . . ?
C50 C40 C10 118.6(12) . . ?
C50 C40 H40 120.7 . . ?
C42 C41 N4 123.6(12) . . ?
C46 C41 N4 118.2(12) . . ?
C46 C41 C42 118.2(13) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.3(13) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(13) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 O4 116.4(13) . . ?
C43 C44 C45 120.4(13) . . ?
C45 C44 O4 123.2(14) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(13) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.0(14) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C50 C40 117.9(14) . . ?
C30 C50 H50 121.0 . . ?
C40 C50 H50 121.0 . . ?
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 Mo1 2.1342(18) 2_656 ?
Mo1 N1 2.157(10) . ?
Mo1 N2 2.149(10) 2_656 ?
Mo1 O5 2.110(8) . ?
Mo1 O6 2.139(9) 2_656 ?
Mo2 Mo2 2.1291(19) 2_757 ?
Mo2 N3 2.155(11) 2_757 ?
Mo2 N4 2.154(11) . ?
Mo2 O7 2.141(8) 2_757 ?
Mo2 O8 2.126(9) . ?
N1 C1 1.318(16) . ?
N1 C11 1.435(15) . ?
N2 Mo1 2.149(10) 2_656 ?
N2 C1 1.327(15) . ?
N2 C21 1.439(14) . ?
N3 Mo2 2.155(11) 2_757 ?
N3 C2 1.306(16) . ?
N3 C31 1.432(15) . ?
N4 C2 1.321(16) . ?
N4 C41 1.431(15) . ?
N5 C7 1.349(17) . ?
N5 C8 1.326(16) . ?
N6 C20 1.352(17) . ?
N6 C30 1.303(17) . ?
O1 C14 1.375(15) . ?
O1 C17 1.382(17) . ?
O2 C24 1.375(15) . ?
O2 C27 1.407(18) . ?
O3 C34 1.359(17) . ?
O3 C37 1.44(2) . ?
O4 C44 1.397(16) . ?
O4 C47 1.418(18) . ?
O5 C3 1.336(11) . ?
O6 Mo1 2.139(9) 2_656 ?
O6 C3 1.286(11) . ?
O7 Mo2 2.141(8) 2_757 ?
O7 C9 1.260(14) . ?
O8 C9 1.266(14) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.436(17) . ?
C4 C5 1.39(2) . ?
C4 C8 1.362(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.506(18) . ?
C10 C20 1.388(18) . ?
C10 C40 1.397(19) . ?
C11 C12 1.38(2) . ?
C11 C16 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.37(2) . ?
C14 C15 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(18) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C22 1.358(19) . ?
C21 C26 1.366(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.419(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 C25 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(19) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C50 1.373(18) . ?
C31 C32 1.423(19) . ?
C31 C36 1.377(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(2) . ?
C34 C35 1.38(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.42(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C50 1.39(2) . ?
C41 C42 1.400(19) . ?
C41 C46 1.357(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.35(2) . ?
C44 C45 1.37(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.425(18) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 H50 0.9500 . ?