#------------------------------------------------------------------------------
#$Date: 2022-11-15 02:10:49 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711759.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_7711759
loop_
_publ_author_name
'Luz, Christian'
'Glok, Eduard'
'Horrer, Günther'
'Radius, Udo'
_publ_section_title
;
 N Heterocyclic Carbene and Cyclic (Alkyl)(amino)carbene Complexes of
 Molybdenum(IV) and Tungsten(IV)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03409C
_journal_year                    2022
_chemical_formula_moiety         'C54 H72 Cl4 Mo N4, C6 H6'
_chemical_formula_sum            'C60 H78 Cl4 Mo N4'
_chemical_formula_weight         1093.00
_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-2018/3
_audit_update_record
;
2022-10-20 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   47.2641(3)
_cell_length_b                   47.2641(3)
_cell_length_c                   14.00810(10)
_cell_measurement_reflns_used    39361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3910
_cell_measurement_theta_min      3.3060
_cell_volume                     27100.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            59825
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.740
_diffrn_reflns_theta_min         3.239
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             10368
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.163
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         12565
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+90.8091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11652
_reflns_number_total             12565
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03409c2.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        27100.2(4)
_cod_database_code               7711759
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.424
_shelx_estimated_absorpt_t_max   0.809
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
Mo01 Mo 0.29905(2) 0.44099(2) 0.49859(2) 0.01678(6) Uani 1 1 d . . . . .
Cl02 Cl 0.33628(2) 0.42981(2) 0.41960(4) 0.02616(11) Uani 1 1 d . . . . .
Cl03 Cl 0.34055(2) 0.47835(2) 0.59989(4) 0.02576(11) Uani 1 1 d . . . . .
Cl04 Cl 0.25996(2) 0.44364(2) 0.59412(4) 0.02570(11) Uani 1 1 d . . . . .
Cl05 Cl 0.26022(2) 0.41190(2) 0.38090(4) 0.02668(12) Uani 1 1 d . . . . .
N006 N 0.30516(4) 0.39305(4) 0.66242(12) 0.0193(3) Uani 1 1 d . . . . .
N007 N 0.33631(4) 0.50487(4) 0.35193(12) 0.0190(3) Uani 1 1 d . . . . .
N008 N 0.26424(4) 0.36342(4) 0.57272(12) 0.0187(3) Uani 1 1 d . . . . .
N009 N 0.29544(4) 0.50573(4) 0.41386(12) 0.0204(3) Uani 1 1 d . . . . .
C00A C 0.23906(5) 0.34876(5) 0.50051(15) 0.0225(4) Uani 1 1 d . . . . .
C00B C 0.29188(6) 0.36114(5) 0.69421(16) 0.0256(4) Uani 1 1 d . . . . .
H00B H 0.299556 0.353820 0.745960 0.031 Uiso 1 1 calc R U . . .
C00C C 0.33188(5) 0.41820(5) 0.71755(14) 0.0196(4) Uani 1 1 d . . . . .
C00D C 0.36043(5) 0.49689(5) 0.31676(14) 0.0201(4) Uani 1 1 d . . . . .
C00E C 0.32391(5) 0.43135(5) 0.79549(15) 0.0215(4) Uani 1 1 d . . . . .
C00F C 0.35204(5) 0.47652(5) 0.23667(15) 0.0234(4) Uani 1 1 d . . . . .
C00G C 0.31065(5) 0.48754(5) 0.41296(14) 0.0182(4) Uani 1 1 d . . . . .
C00H C 0.33672(5) 0.53242(5) 0.31684(15) 0.0234(4) Uani 1 1 d . . . . .
H00H H 0.352188 0.547931 0.273615 0.028 Uiso 1 1 calc R U . . .
C00I C 0.28832(5) 0.39530(5) 0.58580(14) 0.0179(4) Uani 1 1 d . . . . .
C00J C 0.36368(5) 0.42527(5) 0.69710(15) 0.0219(4) Uani 1 1 d . . . . .
C00K C 0.26619(5) 0.34257(5) 0.63822(15) 0.0243(4) Uani 1 1 d . . . . .
H00K H 0.252085 0.319609 0.642649 0.029 Uiso 1 1 calc R U . . .
C00L C 0.37618(6) 0.47093(6) 0.19932(16) 0.0280(5) Uani 1 1 d . . . . .
H00L H 0.371563 0.457452 0.144583 0.034 Uiso 1 1 calc R U . . .
C00M C 0.31117(6) 0.53305(5) 0.35543(16) 0.0247(4) Uani 1 1 d . . . . .
H00M H 0.304966 0.549073 0.344934 0.030 Uiso 1 1 calc R U . . .
C00N C 0.28919(6) 0.42404(6) 0.81346(16) 0.0253(4) Uani 1 1 d . . . . .
H00N H 0.276741 0.415397 0.752570 0.030 Uiso 1 1 calc R U . . .
C00O C 0.20800(6) 0.47888(7) 0.45240(19) 0.0346(5) Uani 1 1 d . . . . .
H00O H 0.187685 0.467221 0.420021 0.041 Uiso 1 1 calc R U . . .
C00P C 0.39124(5) 0.51201(5) 0.35896(15) 0.0225(4) Uani 1 1 d . . . . .
C00Q C 0.41427(6) 0.50506(6) 0.31980(17) 0.0280(5) Uani 1 1 d . . . . .
H00Q H 0.435405 0.514372 0.347523 0.034 Uiso 1 1 calc R U . . .
C00R C 0.40673(6) 0.48478(6) 0.24106(18) 0.0307(5) Uani 1 1 d . . . . .
H00R H 0.422732 0.480347 0.215502 0.037 Uiso 1 1 calc R U . . .
C00S C 0.26541(5) 0.49968(5) 0.46014(15) 0.0225(4) Uani 1 1 d . . . . .
C00T C 0.20854(6) 0.34527(5) 0.51929(19) 0.0307(5) Uani 1 1 d . . . . .
C00U C 0.34944(6) 0.45231(6) 0.85516(16) 0.0257(4) Uani 1 1 d . . . . .
H00U H 0.344922 0.461527 0.909246 0.031 Uiso 1 1 calc R U . . .
C00V C 0.20908(7) 0.49196(7) 0.5413(2) 0.0388(6) Uani 1 1 d . . . . .
H00V H 0.189516 0.488888 0.569956 0.047 Uiso 1 1 calc R U . . .
C00W C 0.23450(6) 0.46842(7) 0.31011(17) 0.0312(5) Uani 1 1 d . . . . .
H00W H 0.254914 0.467427 0.299785 0.037 Uiso 1 1 calc R U . . .
C00X C 0.23633(6) 0.48247(6) 0.40901(17) 0.0265(5) Uani 1 1 d . . . . .
C00Y C 0.38126(6) 0.45993(6) 0.83705(17) 0.0291(5) Uani 1 1 d . . . . .
H00Y H 0.398341 0.474323 0.878501 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.41829(6) 0.57133(6) 0.39954(19) 0.0331(5) Uani 1 1 d . . . . .
H00A H 0.423898 0.587038 0.451774 0.050 Uiso 1 1 calc R U . . .
H00C H 0.404034 0.573936 0.353958 0.050 Uiso 1 1 calc R U . . .
H00D H 0.438309 0.575255 0.367077 0.050 Uiso 1 1 calc R U . . .
C010 C 0.40045(5) 0.53635(5) 0.44010(16) 0.0249(4) Uani 1 1 d . . . . .
H010 H 0.379780 0.532725 0.470713 0.030 Uiso 1 1 calc R U . . .
C011 C 0.26750(6) 0.51409(6) 0.54892(16) 0.0266(5) Uani 1 1 d . . . . .
C012 C 0.31830(6) 0.46124(6) 0.19169(16) 0.0291(5) Uani 1 1 d . . . . .
H012 H 0.302692 0.459646 0.242450 0.035 Uiso 1 1 calc R U . . .
C013 C 0.37166(5) 0.40996(5) 0.61367(16) 0.0247(4) Uani 1 1 d . . . . .
H013 H 0.352508 0.400499 0.569328 0.030 Uiso 1 1 calc R U . . .
C014 C 0.29995(6) 0.53393(6) 0.60061(18) 0.0331(5) Uani 1 1 d . . . . .
H014 H 0.315093 0.526401 0.577338 0.040 Uiso 1 1 calc R U . . .
C015 C 0.24609(7) 0.33553(6) 0.42029(16) 0.0320(5) Uani 1 1 d . . . . .
C016 C 0.40159(6) 0.43509(6) 0.55757(18) 0.0307(5) Uani 1 1 d . . . . .
H01A H 0.404635 0.424624 0.501200 0.046 Uiso 1 1 calc R U . . .
H01B H 0.421020 0.443669 0.598249 0.046 Uiso 1 1 calc R U . . .
H01C H 0.398241 0.453062 0.537385 0.046 Uiso 1 1 calc R U . . .
C017 C 0.38828(5) 0.44668(5) 0.75886(17) 0.0263(5) Uani 1 1 d . . . . .
H017 H 0.410258 0.452241 0.746927 0.032 Uiso 1 1 calc R U . . .
C018 C 0.42120(6) 0.53237(6) 0.51738(18) 0.0325(5) Uani 1 1 d . . . . .
H01D H 0.424889 0.547477 0.570049 0.049 Uiso 1 1 calc R U . . .
H01E H 0.442254 0.537206 0.490128 0.049 Uiso 1 1 calc R U . . .
H01F H 0.409720 0.509870 0.541312 0.049 Uiso 1 1 calc R U . . .
C019 C 0.37634(7) 0.38193(6) 0.6494(2) 0.0375(6) Uani 1 1 d . . . . .
H01G H 0.380620 0.371563 0.595046 0.056 Uiso 1 1 calc R U . . .
H01H H 0.356506 0.365760 0.682461 0.056 Uiso 1 1 calc R U . . .
H01I H 0.394877 0.390536 0.693630 0.056 Uiso 1 1 calc R U . . .
C01A C 0.18411(7) 0.32769(6) 0.4514(3) 0.0474(8) Uani 1 1 d . . . . .
H01J H 0.162852 0.324635 0.460687 0.057 Uiso 1 1 calc R U . . .
C01B C 0.20549(7) 0.43384(8) 0.2997(2) 0.0434(7) Uani 1 1 d . . . . .
H01K H 0.207455 0.424303 0.239714 0.065 Uiso 1 1 calc R U . . .
H01L H 0.185148 0.434603 0.299409 0.065 Uiso 1 1 calc R U . . .
H01M H 0.205255 0.420423 0.353390 0.065 Uiso 1 1 calc R U . . .
C01C C 0.29662(8) 0.52897(8) 0.70832(19) 0.0429(6) Uani 1 1 d . . . . .
H01N H 0.318384 0.538797 0.737240 0.064 Uiso 1 1 calc R U . . .
H01O H 0.284494 0.505536 0.722602 0.064 Uiso 1 1 calc R U . . .
H01P H 0.284831 0.539381 0.734426 0.064 Uiso 1 1 calc R U . . .
C01D C 0.23294(8) 0.49062(8) 0.2327(2) 0.0448(7) Uani 1 1 d . . . . .
H01Q H 0.233025 0.481738 0.169504 0.067 Uiso 1 1 calc R U . . .
H01R H 0.251935 0.512616 0.238594 0.067 Uiso 1 1 calc R U . . .
H01S H 0.212878 0.491659 0.240458 0.067 Uiso 1 1 calc R U . . .
C01E C 0.23845(7) 0.50951(7) 0.58890(18) 0.0337(5) Uani 1 1 d . . . . .
H01T H 0.238892 0.518591 0.649755 0.040 Uiso 1 1 calc R U . . .
C01F C 0.27198(8) 0.39771(8) 0.8899(2) 0.0483(7) Uani 1 1 d . . . . .
H01U H 0.250019 0.394308 0.900998 0.072 Uiso 1 1 calc R U . . .
H01V H 0.284551 0.404738 0.949352 0.072 Uiso 1 1 calc R U . . .
H01W H 0.270347 0.377234 0.868172 0.072 Uiso 1 1 calc R U . . .
C01G C 0.28847(7) 0.45498(7) 0.8387(2) 0.0381(6) Uani 1 1 d . . . . .
H01X H 0.265781 0.450240 0.840368 0.057 Uiso 1 1 calc R U . . .
H01Y H 0.300636 0.471795 0.790525 0.057 Uiso 1 1 calc R U . . .
H01Z H 0.298533 0.462851 0.901452 0.057 Uiso 1 1 calc R U . . .
C01H C 0.31738(7) 0.48298(7) 0.11226(19) 0.0398(6) Uani 1 1 d . . . . .
H011 H 0.295407 0.472686 0.084594 0.060 Uiso 1 1 calc R U . . .
H015 H 0.333191 0.485826 0.062565 0.060 Uiso 1 1 calc R U . . .
H016 H 0.322961 0.504338 0.138740 0.060 Uiso 1 1 calc R U . . .
C01I C 0.20159(6) 0.35896(6) 0.6084(2) 0.0399(6) Uani 1 1 d . . . . .
H018 H 0.223034 0.375566 0.636224 0.048 Uiso 1 1 calc R U . . .
C01J C 0.22077(9) 0.31865(6) 0.3556(2) 0.0478(8) Uani 1 1 d . . . . .
H019 H 0.224592 0.309681 0.299689 0.057 Uiso 1 1 calc R U . . .
C01K C 0.31547(8) 0.57036(8) 0.5775(2) 0.0505(8) Uani 1 1 d . . . . .
H020 H 0.336035 0.582604 0.612653 0.076 Uiso 1 1 calc R U . . .
H021 H 0.300503 0.578090 0.596142 0.076 Uiso 1 1 calc R U . . .
H022 H 0.319793 0.573707 0.508768 0.076 Uiso 1 1 calc R U . . .
C01L C 0.30653(7) 0.42675(7) 0.1546(2) 0.0438(7) Uani 1 1 d . . . . .
H023 H 0.283561 0.416727 0.135512 0.066 Uiso 1 1 calc R U . . .
H024 H 0.308721 0.413620 0.205120 0.066 Uiso 1 1 calc R U . . .
H025 H 0.319751 0.427758 0.099449 0.066 Uiso 1 1 calc R U . . .
C01M C 0.27915(8) 0.33829(7) 0.4051(2) 0.0421(7) Uani 1 1 d . . . . .
H026 H 0.295176 0.355808 0.448372 0.050 Uiso 1 1 calc R U . . .
C01N C 0.19044(9) 0.31476(7) 0.3712(2) 0.0570(10) Uani 1 1 d . . . . .
H027 H 0.173493 0.302992 0.326209 0.068 Uiso 1 1 calc R U . . .
C01O C 0.29191(12) 0.34730(9) 0.3030(2) 0.0722(13) Uani 1 1 d . . . . .
H028 H 0.315062 0.353602 0.301247 0.108 Uiso 1 1 calc R U . . .
H029 H 0.289407 0.365620 0.281126 0.108 Uiso 1 1 calc R U . . .
H02A H 0.279459 0.328443 0.261090 0.108 Uiso 1 1 calc R U . . .
C01P C 0.27758(9) 0.30614(8) 0.4329(3) 0.0550(9) Uani 1 1 d . . . . .
H02B H 0.299538 0.308902 0.429852 0.083 Uiso 1 1 calc R U . . .
H02C H 0.263134 0.288853 0.388656 0.083 Uiso 1 1 calc R U . . .
H02D H 0.269069 0.300129 0.498040 0.083 Uiso 1 1 calc R U . . .
C01Q C 0.18389(10) 0.33200(8) 0.6827(3) 0.0679(12) Uani 1 1 d . . . . .
H02E H 0.179943 0.341309 0.740236 0.102 Uiso 1 1 calc R U . . .
H02F H 0.197418 0.322343 0.698927 0.102 Uiso 1 1 calc R U . . .
H02G H 0.162982 0.315078 0.656521 0.102 Uiso 1 1 calc R U . . .
C01R C 0.18217(8) 0.37618(8) 0.5854(4) 0.0740(13) Uani 1 1 d . . . . .
H02H H 0.179851 0.386447 0.643376 0.111 Uiso 1 1 calc R U . . .
H02I H 0.160477 0.360146 0.561497 0.111 Uiso 1 1 calc R U . . .
H02J H 0.193773 0.392940 0.536632 0.111 Uiso 1 1 calc R U . . .
C1_1 C 0.34597(13) 0.62039(17) 0.2817(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H1_1 H 0.323852 0.610085 0.261270 0.101 Uiso 0.478(4) 1 calc R U P A 1
C2_1 C 0.35469(15) 0.63549(19) 0.3704(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H2_1 H 0.338536 0.635512 0.410735 0.101 Uiso 0.478(4) 1 calc R U P A 1
C3_1 C 0.38706(17) 0.65057(19) 0.4003(4) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H3_1 H 0.393018 0.660894 0.460945 0.101 Uiso 0.478(4) 1 calc R U P A 1
C4_1 C 0.41070(13) 0.65054(18) 0.3413(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H4_1 H 0.432817 0.660850 0.361690 0.101 Uiso 0.478(4) 1 calc R U P A 1
C5_1 C 0.40198(15) 0.63544(19) 0.2525(5) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H5_1 H 0.418134 0.635423 0.212224 0.101 Uiso 0.478(4) 1 calc R U P A 1
C6_1 C 0.36961(17) 0.62036(18) 0.2227(4) 0.0839(8) Uiso 0.478(4) 1 d G U P A 1
H6_1 H 0.363652 0.610041 0.162012 0.101 Uiso 0.478(4) 1 calc R U P A 1
C1_2 C 0.36780(11) 0.63444(16) 0.3293(5) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H1_2 H 0.344817 0.625433 0.324750 0.101 Uiso 0.522(4) 1 calc R U P A 2
C2_2 C 0.38492(14) 0.65510(17) 0.4047(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H2_2 H 0.373653 0.660206 0.451587 0.101 Uiso 0.522(4) 1 calc R U P A 2
C3_2 C 0.41855(14) 0.66828(16) 0.4114(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H3_2 H 0.430253 0.682399 0.462876 0.101 Uiso 0.522(4) 1 calc R U P A 2
C4_2 C 0.43504(11) 0.66081(16) 0.3427(5) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H4_2 H 0.458016 0.669819 0.347330 0.101 Uiso 0.522(4) 1 calc R U P A 2
C5_2 C 0.41791(15) 0.64015(17) 0.2674(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H5_2 H 0.429181 0.635045 0.220493 0.101 Uiso 0.522(4) 1 calc R U P A 2
C6_2 C 0.38429(15) 0.62697(15) 0.2607(4) 0.0839(8) Uiso 0.522(4) 1 d G U P A 2
H6_2 H 0.372581 0.612852 0.209201 0.101 Uiso 0.522(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I Mo01 C00G 178.89(8) . . ?
C00I Mo01 Cl04 86.40(5) . . ?
C00G Mo01 Cl04 93.65(5) . . ?
C00I Mo01 Cl05 94.74(5) . . ?
C00G Mo01 Cl05 86.38(5) . . ?
Cl04 Mo01 Cl05 91.50(2) . . ?
C00I Mo01 Cl03 95.40(5) . . ?
C00G Mo01 Cl03 83.49(5) . . ?
Cl04 Mo01 Cl03 89.95(2) . . ?
Cl05 Mo01 Cl03 169.834(19) . . ?
C00I Mo01 Cl02 82.98(5) . . ?
C00G Mo01 Cl02 96.97(5) . . ?
Cl04 Mo01 Cl02 169.376(19) . . ?
Cl05 Mo01 Cl02 89.51(2) . . ?
Cl03 Mo01 Cl02 90.91(2) . . ?
C00I N006 C00B 111.80(17) . . ?
C00I N006 C00C 130.86(17) . . ?
C00B N006 C00C 117.13(17) . . ?
C00G N007 C00H 112.05(17) . . ?
C00G N007 C00D 129.11(17) . . ?
C00H N007 C00D 118.70(17) . . ?
C00I N008 C00K 112.31(17) . . ?
C00I N008 C00A 130.59(17) . . ?
C00K N008 C00A 117.03(17) . . ?
C00G N009 C00M 111.92(17) . . ?
C00G N009 C00S 130.44(18) . . ?
C00M N009 C00S 117.50(18) . . ?
C00T C00A C015 124.1(2) . . ?
C00T C00A N008 118.7(2) . . ?
C015 C00A N008 116.8(2) . . ?
C00K C00B N006 107.09(19) . . ?
C00K C00B H00B 126.5 . . ?
N006 C00B H00B 126.5 . . ?
C00J C00C C00E 123.4(2) . . ?
C00J C00C N006 118.60(18) . . ?
C00E C00C N006 117.56(19) . . ?
C00P C00D C00F 123.8(2) . . ?
C00P C00D N007 118.51(19) . . ?
C00F C00D N007 117.43(19) . . ?
C00U C00E C00C 117.1(2) . . ?
C00U C00E C00N 121.0(2) . . ?
C00C C00E C00N 121.91(19) . . ?
C00L C00F C00D 117.0(2) . . ?
C00L C00F C012 121.2(2) . . ?
C00D C00F C012 121.9(2) . . ?
N009 C00G N007 102.50(17) . . ?
N009 C00G Mo01 129.93(14) . . ?
N007 C00G Mo01 127.47(14) . . ?
C00M C00H N007 106.85(19) . . ?
C00M C00H H00H 126.6 . . ?
N007 C00H H00H 126.6 . . ?
N006 C00I N008 102.35(17) . . ?
N006 C00I Mo01 128.52(14) . . ?
N008 C00I Mo01 129.10(14) . . ?
C017 C00J C00C 117.0(2) . . ?
C017 C00J C013 120.5(2) . . ?
C00C C00J C013 122.54(19) . . ?
C00B C00K N008 106.44(19) . . ?
C00B C00K H00K 126.8 . . ?
N008 C00K H00K 126.8 . . ?
C00R C00L C00F 120.8(2) . . ?
C00R C00L H00L 119.6 . . ?
C00F C00L H00L 119.6 . . ?
C00H C00M N009 106.67(19) . . ?
C00H C00M H00M 126.7 . . ?
N009 C00M H00M 126.7 . . ?
C00E C00N C01G 111.1(2) . . ?
C00E C00N C01F 112.0(2) . . ?
C01G C00N C01F 111.1(2) . . ?
C00E C00N H00N 107.4 . . ?
C01G C00N H00N 107.4 . . ?
C01F C00N H00N 107.4 . . ?
C00V C00O C00X 121.2(2) . . ?
C00V C00O H00O 119.4 . . ?
C00X C00O H00O 119.4 . . ?
C00D C00P C00Q 116.8(2) . . ?
C00D C00P C010 122.4(2) . . ?
C00Q C00P C010 120.7(2) . . ?
C00R C00Q C00P 120.9(2) . . ?
C00R C00Q H00Q 119.5 . . ?
C00P C00Q H00Q 119.5 . . ?
C00L C00R C00Q 120.7(2) . . ?
C00L C00R H00R 119.6 . . ?
C00Q C00R H00R 119.6 . . ?
C00X C00S C011 123.4(2) . . ?
C00X C00S N009 117.8(2) . . ?
C011 C00S N009 118.5(2) . . ?
C00A C00T C01A 116.0(3) . . ?
C00A C00T C01I 122.5(2) . . ?
C01A C00T C01I 121.4(3) . . ?
C00Y C00U C00E 121.2(2) . . ?
C00Y C00U H00U 119.4 . . ?
C00E C00U H00U 119.4 . . ?
C00O C00V C01E 120.3(2) . . ?
C00O C00V H00V 119.8 . . ?
C01E C00V H00V 119.8 . . ?
C00X C00W C01B 112.3(2) . . ?
C00X C00W C01D 110.9(2) . . ?
C01B C00W C01D 109.9(2) . . ?
C00X C00W H00W 107.9 . . ?
C01B C00W H00W 107.9 . . ?
C01D C00W H00W 107.9 . . ?
C00S C00X C00O 116.8(2) . . ?
C00S C00X C00W 123.2(2) . . ?
C00O C00X C00W 120.0(2) . . ?
C017 C00Y C00U 120.2(2) . . ?
C017 C00Y H00Y 119.9 . . ?
C00U C00Y H00Y 119.9 . . ?
C010 C00Z H00A 109.5 . . ?
C010 C00Z H00C 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
C010 C00Z H00D 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
H00C C00Z H00D 109.5 . . ?
C00P C010 C018 113.19(19) . . ?
C00P C010 C00Z 109.44(19) . . ?
C018 C010 C00Z 110.56(19) . . ?
C00P C010 H010 107.8 . . ?
C018 C010 H010 107.8 . . ?
C00Z C010 H010 107.8 . . ?
C01E C011 C00S 117.2(2) . . ?
C01E C011 C014 121.0(2) . . ?
C00S C011 C014 121.8(2) . . ?
C00F C012 C01L 112.6(2) . . ?
C00F C012 C01H 111.0(2) . . ?
C01L C012 C01H 110.6(2) . . ?
C00F C012 H012 107.5 . . ?
C01L C012 H012 107.5 . . ?
C01H C012 H012 107.5 . . ?
C00J C013 C019 109.76(19) . . ?
C00J C013 C016 112.21(19) . . ?
C019 C013 C016 111.2(2) . . ?
C00J C013 H013 107.8 . . ?
C019 C013 H013 107.8 . . ?
C016 C013 H013 107.8 . . ?
C011 C014 C01C 112.4(2) . . ?
C011 C014 C01K 111.1(2) . . ?
C01C C014 C01K 109.7(2) . . ?
C011 C014 H014 107.8 . . ?
C01C C014 H014 107.8 . . ?
C01K C014 H014 107.8 . . ?
C01J C015 C00A 116.7(3) . . ?
C01J C015 C01M 120.8(3) . . ?
C00A C015 C01M 122.5(2) . . ?
C013 C016 H01A 109.5 . . ?
C013 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
C013 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C00Y C017 C00J 121.2(2) . . ?
C00Y C017 H017 119.4 . . ?
C00J C017 H017 119.4 . . ?
C010 C018 H01D 109.5 . . ?
C010 C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C010 C018 H01F 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C013 C019 H01G 109.5 . . ?
C013 C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C013 C019 H01I 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C01N C01A C00T 121.1(3) . . ?
C01N C01A H01J 119.4 . . ?
C00T C01A H01J 119.4 . . ?
C00W C01B H01K 109.5 . . ?
C00W C01B H01L 109.5 . . ?
H01K C01B H01L 109.5 . . ?
C00W C01B H01M 109.5 . . ?
H01K C01B H01M 109.5 . . ?
H01L C01B H01M 109.5 . . ?
C014 C01C H01N 109.5 . . ?
C014 C01C H01O 109.5 . . ?
H01N C01C H01O 109.5 . . ?
C014 C01C H01P 109.5 . . ?
H01N C01C H01P 109.5 . . ?
H01O C01C H01P 109.5 . . ?
C00W C01D H01Q 109.5 . . ?
C00W C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C00W C01D H01S 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
C00V C01E C011 121.0(2) . . ?
C00V C01E H01T 119.5 . . ?
C011 C01E H01T 119.5 . . ?
C00N C01F H01U 109.5 . . ?
C00N C01F H01V 109.5 . . ?
H01U C01F H01V 109.5 . . ?
C00N C01F H01W 109.5 . . ?
H01U C01F H01W 109.5 . . ?
H01V C01F H01W 109.5 . . ?
C00N C01G H01X 109.5 . . ?
C00N C01G H01Y 109.5 . . ?
H01X C01G H01Y 109.5 . . ?
C00N C01G H01Z 109.5 . . ?
H01X C01G H01Z 109.5 . . ?
H01Y C01G H01Z 109.5 . . ?
C012 C01H H011 109.5 . . ?
C012 C01H H015 109.5 . . ?
H011 C01H H015 109.5 . . ?
C012 C01H H016 109.5 . . ?
H011 C01H H016 109.5 . . ?
H015 C01H H016 109.5 . . ?
C00T C01I C01Q 110.5(2) . . ?
C00T C01I C01R 111.6(3) . . ?
C01Q C01I C01R 111.2(3) . . ?
C00T C01I H018 107.8 . . ?
C01Q C01I H018 107.8 . . ?
C01R C01I H018 107.8 . . ?
C01N C01J C015 121.1(3) . . ?
C01N C01J H019 119.5 . . ?
C015 C01J H019 119.5 . . ?
C014 C01K H020 109.5 . . ?
C014 C01K H021 109.5 . . ?
H020 C01K H021 109.5 . . ?
C014 C01K H022 109.5 . . ?
H020 C01K H022 109.5 . . ?
H021 C01K H022 109.5 . . ?
C012 C01L H023 109.5 . . ?
C012 C01L H024 109.5 . . ?
H023 C01L H024 109.5 . . ?
C012 C01L H025 109.5 . . ?
H023 C01L H025 109.5 . . ?
H024 C01L H025 109.5 . . ?
C015 C01M C01O 113.7(3) . . ?
C015 C01M C01P 110.0(2) . . ?
C01O C01M C01P 109.3(2) . . ?
C015 C01M H026 107.9 . . ?
C01O C01M H026 107.9 . . ?
C01P C01M H026 107.9 . . ?
C01J C01N C01A 121.0(2) . . ?
C01J C01N H027 119.5 . . ?
C01A C01N H027 119.5 . . ?
C01M C01O H028 109.5 . . ?
C01M C01O H029 109.5 . . ?
H028 C01O H029 109.5 . . ?
C01M C01O H02A 109.5 . . ?
H028 C01O H02A 109.5 . . ?
H029 C01O H02A 109.5 . . ?
C01M C01P H02B 109.5 . . ?
C01M C01P H02C 109.5 . . ?
H02B C01P H02C 109.5 . . ?
C01M C01P H02D 109.5 . . ?
H02B C01P H02D 109.5 . . ?
H02C C01P H02D 109.5 . . ?
C01I C01Q H02E 109.5 . . ?
C01I C01Q H02F 109.5 . . ?
H02E C01Q H02F 109.5 . . ?
C01I C01Q H02G 109.5 . . ?
H02E C01Q H02G 109.5 . . ?
H02F C01Q H02G 109.5 . . ?
C01I C01R H02H 109.5 . . ?
C01I C01R H02I 109.5 . . ?
H02H C01R H02I 109.5 . . ?
C01I C01R H02J 109.5 . . ?
H02H C01R H02J 109.5 . . ?
H02I C01R H02J 109.5 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?
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
Mo01 C00I 2.306(2) . ?
Mo01 C00G 2.318(2) . ?
Mo01 Cl04 2.3349(5) . ?
Mo01 Cl05 2.3351(5) . ?
Mo01 Cl03 2.3485(5) . ?
Mo01 Cl02 2.3515(5) . ?
N006 C00I 1.372(3) . ?
N006 C00B 1.385(3) . ?
N006 C00C 1.450(3) . ?
N007 C00G 1.371(3) . ?
N007 C00H 1.383(3) . ?
N007 C00D 1.454(3) . ?
N008 C00I 1.373(3) . ?
N008 C00K 1.383(3) . ?
N008 C00A 1.447(3) . ?
N009 C00G 1.369(3) . ?
N009 C00M 1.389(3) . ?
N009 C00S 1.453(3) . ?
C00A C00T 1.392(3) . ?
C00A C015 1.404(3) . ?
C00B C00K 1.340(3) . ?
C00B H00B 0.9500 . ?
C00C C00J 1.397(3) . ?
C00C C00E 1.398(3) . ?
C00D C00P 1.393(3) . ?
C00D C00F 1.400(3) . ?
C00E C00U 1.393(3) . ?
C00E C00N 1.520(3) . ?
C00F C00L 1.395(3) . ?
C00F C012 1.520(3) . ?
C00H C00M 1.337(3) . ?
C00H H00H 0.9500 . ?
C00J C017 1.396(3) . ?
C00J C013 1.518(3) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.382(4) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N C01G 1.522(3) . ?
C00N C01F 1.531(4) . ?
C00N H00N 1.0000 . ?
C00O C00V 1.380(4) . ?
C00O C00X 1.401(3) . ?
C00O H00O 0.9500 . ?
C00P C00Q 1.397(3) . ?
C00P C010 1.518(3) . ?
C00Q C00R 1.386(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S C00X 1.395(3) . ?
C00S C011 1.397(3) . ?
C00T C01A 1.403(4) . ?
C00T C01I 1.515(4) . ?
C00U C00Y 1.384(3) . ?
C00U H00U 0.9500 . ?
C00V C01E 1.381(4) . ?
C00V H00V 0.9500 . ?
C00W C00X 1.520(3) . ?
C00W C01B 1.527(4) . ?
C00W C01D 1.536(4) . ?
C00W H00W 1.0000 . ?
C00Y C017 1.382(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C010 1.540(3) . ?
C00Z H00A 0.9800 . ?
C00Z H00C 0.9800 . ?
C00Z H00D 0.9800 . ?
C010 C018 1.534(3) . ?
C010 H010 1.0000 . ?
C011 C01E 1.396(3) . ?
C011 C014 1.522(3) . ?
C012 C01L 1.526(4) . ?
C012 C01H 1.530(4) . ?
C012 H012 1.0000 . ?
C013 C019 1.532(3) . ?
C013 C016 1.533(3) . ?
C013 H013 1.0000 . ?
C014 C01C 1.523(4) . ?
C014 C01K 1.531(4) . ?
C014 H014 1.0000 . ?
C015 C01J 1.391(4) . ?
C015 C01M 1.517(4) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H017 0.9500 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A C01N 1.381(5) . ?
C01A H01J 0.9500 . ?
C01B H01K 0.9800 . ?
C01B H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01C H01N 0.9800 . ?
C01C H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01E H01T 0.9500 . ?
C01F H01U 0.9800 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01G H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01G H01Z 0.9800 . ?
C01H H011 0.9800 . ?
C01H H015 0.9800 . ?
C01H H016 0.9800 . ?
C01I C01Q 1.530(4) . ?
C01I C01R 1.535(4) . ?
C01I H018 1.0000 . ?
C01J C01N 1.368(5) . ?
C01J H019 0.9500 . ?
C01K H020 0.9800 . ?
C01K H021 0.9800 . ?
C01K H022 0.9800 . ?
C01L H023 0.9800 . ?
C01L H024 0.9800 . ?
C01L H025 0.9800 . ?
C01M C01O 1.527(4) . ?
C01M C01P 1.534(4) . ?
C01M H026 1.0000 . ?
C01N H027 0.9500 . ?
C01O H028 0.9800 . ?
C01O H029 0.9800 . ?
C01O H02A 0.9800 . ?
C01P H02B 0.9800 . ?
C01P H02C 0.9800 . ?
C01P H02D 0.9800 . ?
C01Q H02E 0.9800 . ?
C01Q H02F 0.9800 . ?
C01Q H02G 0.9800 . ?
C01R H02H 0.9800 . ?
C01R H02I 0.9800 . ?
C01R H02J 0.9800 . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00I N008 C00A C00T -92.9(3) . . . . ?
C00K N008 C00A C00T 90.5(2) . . . . ?
C00I N008 C00A C015 94.3(3) . . . . ?
C00K N008 C00A C015 -82.3(2) . . . . ?
C00I N006 C00B C00K -0.3(3) . . . . ?
C00C N006 C00B C00K 175.01(19) . . . . ?
C00I N006 C00C C00J -99.1(3) . . . . ?
C00B N006 C00C C00J 86.7(2) . . . . ?
C00I N006 C00C C00E 88.1(3) . . . . ?
C00B N006 C00C C00E -86.1(2) . . . . ?
C00G N007 C00D C00P -100.7(2) . . . . ?
C00H N007 C00D C00P 84.0(2) . . . . ?
C00G N007 C00D C00F 84.7(3) . . . . ?
C00H N007 C00D C00F -90.5(2) . . . . ?
C00J C00C C00E C00U -0.5(3) . . . . ?
N006 C00C C00E C00U 171.88(18) . . . . ?
C00J C00C C00E C00N 177.79(19) . . . . ?
N006 C00C C00E C00N -9.8(3) . . . . ?
C00P C00D C00F C00L 1.2(3) . . . . ?
N007 C00D C00F C00L 175.49(18) . . . . ?
C00P C00D C00F C012 -178.5(2) . . . . ?
N007 C00D C00F C012 -4.2(3) . . . . ?
C00M N009 C00G N007 0.2(2) . . . . ?
C00S N009 C00G N007 175.8(2) . . . . ?
C00M N009 C00G Mo01 176.66(15) . . . . ?
C00S N009 C00G Mo01 -7.7(3) . . . . ?
C00H N007 C00G N009 -0.1(2) . . . . ?
C00D N007 C00G N009 -175.67(19) . . . . ?
C00H N007 C00G Mo01 -176.77(14) . . . . ?
C00D N007 C00G Mo01 7.7(3) . . . . ?
C00G N007 C00H C00M 0.1(2) . . . . ?
C00D N007 C00H C00M 176.13(19) . . . . ?
C00B N006 C00I N008 0.1(2) . . . . ?
C00C N006 C00I N008 -174.29(19) . . . . ?
C00B N006 C00I Mo01 -178.06(15) . . . . ?
C00C N006 C00I Mo01 7.5(3) . . . . ?
C00K N008 C00I N006 0.0(2) . . . . ?
C00A N008 C00I N006 -176.7(2) . . . . ?
C00K N008 C00I Mo01 178.21(15) . . . . ?
C00A N008 C00I Mo01 1.4(3) . . . . ?
C00E C00C C00J C017 -0.1(3) . . . . ?
N006 C00C C00J C017 -172.43(19) . . . . ?
C00E C00C C00J C013 178.20(19) . . . . ?
N006 C00C C00J C013 5.9(3) . . . . ?
N006 C00B C00K N008 0.3(3) . . . . ?
C00I N008 C00K C00B -0.2(3) . . . . ?
C00A N008 C00K C00B 177.06(19) . . . . ?
C00D C00F C00L C00R 0.7(3) . . . . ?
C012 C00F C00L C00R -179.6(2) . . . . ?
N007 C00H C00M N009 0.0(2) . . . . ?
C00G N009 C00M C00H -0.1(3) . . . . ?
C00S N009 C00M C00H -176.36(19) . . . . ?
C00U C00E C00N C01G 43.4(3) . . . . ?
C00C C00E C00N C01G -134.9(2) . . . . ?
C00U C00E C00N C01F -81.6(3) . . . . ?
C00C C00E C00N C01F 100.1(3) . . . . ?
C00F C00D C00P C00Q -2.4(3) . . . . ?
N007 C00D C00P C00Q -176.64(19) . . . . ?
C00F C00D C00P C010 174.3(2) . . . . ?
N007 C00D C00P C010 0.1(3) . . . . ?
C00D C00P C00Q C00R 1.8(3) . . . . ?
C010 C00P C00Q C00R -175.1(2) . . . . ?
C00F C00L C00R C00Q -1.3(4) . . . . ?
C00P C00Q C00R C00L 0.0(4) . . . . ?
C00G N009 C00S C00X -90.0(3) . . . . ?
C00M N009 C00S C00X 85.4(3) . . . . ?
C00G N009 C00S C011 96.3(3) . . . . ?
C00M N009 C00S C011 -88.3(2) . . . . ?
C015 C00A C00T C01A -1.0(3) . . . . ?
N008 C00A C00T C01A -173.2(2) . . . . ?
C015 C00A C00T C01I 177.9(2) . . . . ?
N008 C00A C00T C01I 5.7(3) . . . . ?
C00C C00E C00U C00Y 0.7(3) . . . . ?
C00N C00E C00U C00Y -177.7(2) . . . . ?
C00X C00O C00V C01E 1.2(4) . . . . ?
C011 C00S C00X C00O -2.4(3) . . . . ?
N009 C00S C00X C00O -175.7(2) . . . . ?
C011 C00S C00X C00W 176.6(2) . . . . ?
N009 C00S C00X C00W 3.2(3) . . . . ?
C00V C00O C00X C00S 0.3(4) . . . . ?
C00V C00O C00X C00W -178.7(2) . . . . ?
C01B C00W C00X C00S 136.4(2) . . . . ?
C01D C00W C00X C00S -100.2(3) . . . . ?
C01B C00W C00X C00O -44.7(3) . . . . ?
C01D C00W C00X C00O 78.7(3) . . . . ?
C00E C00U C00Y C017 -0.2(4) . . . . ?
C00D C00P C010 C018 139.9(2) . . . . ?
C00Q C00P C010 C018 -43.4(3) . . . . ?
C00D C00P C010 C00Z -96.2(2) . . . . ?
C00Q C00P C010 C00Z 80.4(3) . . . . ?
C00X C00S C011 C01E 2.8(3) . . . . ?
N009 C00S C011 C01E 176.1(2) . . . . ?
C00X C00S C011 C014 -177.3(2) . . . . ?
N009 C00S C011 C014 -4.0(3) . . . . ?
C00L C00F C012 C01L 36.8(3) . . . . ?
C00D C00F C012 C01L -143.5(2) . . . . ?
C00L C00F C012 C01H -87.8(3) . . . . ?
C00D C00F C012 C01H 91.8(3) . . . . ?
C017 C00J C013 C019 77.5(3) . . . . ?
C00C C00J C013 C019 -100.7(2) . . . . ?
C017 C00J C013 C016 -46.7(3) . . . . ?
C00C C00J C013 C016 135.1(2) . . . . ?
C01E C011 C014 C01C 36.7(3) . . . . ?
C00S C011 C014 C01C -143.2(2) . . . . ?
C01E C011 C014 C01K -86.8(3) . . . . ?
C00S C011 C014 C01K 93.4(3) . . . . ?
C00T C00A C015 C01J 1.5(3) . . . . ?
N008 C00A C015 C01J 173.9(2) . . . . ?
C00T C00A C015 C01M -176.6(2) . . . . ?
N008 C00A C015 C01M -4.2(3) . . . . ?
C00U C00Y C017 C00J -0.5(4) . . . . ?
C00C C00J C017 C00Y 0.6(3) . . . . ?
C013 C00J C017 C00Y -177.7(2) . . . . ?
C00A C00T C01A C01N 0.1(4) . . . . ?
C01I C00T C01A C01N -178.8(2) . . . . ?
C00O C00V C01E C011 -0.7(4) . . . . ?
C00S C011 C01E C00V -1.2(4) . . . . ?
C014 C011 C01E C00V 178.9(2) . . . . ?
C00A C00T C01I C01Q -100.3(3) . . . . ?
C01A C00T C01I C01Q 78.5(3) . . . . ?
C00A C00T C01I C01R 135.4(3) . . . . ?
C01A C00T C01I C01R -45.8(3) . . . . ?
C00A C015 C01J C01N -1.2(4) . . . . ?
C01M C015 C01J C01N 176.9(2) . . . . ?
C01J C015 C01M C01O 45.7(3) . . . . ?
C00A C015 C01M C01O -136.2(3) . . . . ?
C01J C015 C01M C01P -77.2(3) . . . . ?
C00A C015 C01M C01P 100.8(3) . . . . ?
C015 C01J C01N C01A 0.5(4) . . . . ?
C00T C01A C01N C01J 0.1(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?
