#------------------------------------------------------------------------------
#$Date: 2022-11-15 02:10:49 +0200 (Tue, 15 Nov 2022) $
#$Revision: 279275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711766.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_7711766
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         '2(C28 H34 Cl4 N4 W), C7 H8'
_chemical_formula_sum            'C63 H76 Cl8 N8 W2'
_chemical_formula_weight         1596.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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                 104.6420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.70700(10)
_cell_length_b                   13.89840(10)
_cell_length_c                   20.9439(2)
_cell_measurement_reflns_used    23600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.5640
_cell_measurement_theta_min      3.8950
_cell_volume                     3297.08(5)
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38491
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         77.653
_diffrn_reflns_theta_min         3.857
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.682
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.73a (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    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.014
_refine_diff_density_min         -2.426
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+6.9985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6442
_reflns_number_total             6978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03409c2.cif
_cod_data_source_block           compound_23
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711766
_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   0.325
_shelx_estimated_absorpt_t_max   0.476
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
W001 W 0.70040(2) 0.78952(2) 0.35935(2) 0.02691(7) Uani 1 1 d D . . . .
Cl02 Cl 0.51878(8) 0.71181(5) 0.33526(4) 0.03125(18) Uani 1 1 d . . . . .
Cl03 Cl 0.71552(8) 0.76673(6) 0.25031(5) 0.03403(18) Uani 1 1 d . . . . .
Cl04 Cl 0.89892(8) 0.83798(6) 0.39162(6) 0.0476(3) Uani 1 1 d . . . . .
Cl05 Cl 0.69332(12) 0.80965(7) 0.46966(4) 0.0487(3) Uani 1 1 d . . . . .
N006 N 0.5111(3) 0.9662(2) 0.31949(15) 0.0280(6) Uani 1 1 d . . . . .
N007 N 0.6857(3) 1.0212(2) 0.33124(16) 0.0304(6) Uani 1 1 d . . . . .
C8 C 0.8107(3) 1.0379(2) 0.34005(19) 0.0288(7) Uani 1 1 d . . . . .
C00A C 0.8773(3) 1.0648(2) 0.40302(19) 0.0287(7) Uani 1 1 d . . . . .
C00B C 0.3505(3) 0.8782(3) 0.24681(19) 0.0309(7) Uani 1 1 d . . . . .
C00C C 0.6267(3) 0.9369(2) 0.33435(16) 0.0248(6) Uani 1 1 d . . . . .
C00D C 0.4031(3) 0.9111(2) 0.30988(18) 0.0264(6) Uani 1 1 d . . . . .
C00E C 0.9786(3) 1.0524(3) 0.2960(2) 0.0340(8) Uani 1 1 d . . . . .
H00E H 1.013789 1.046641 0.259926 0.041 Uiso 1 1 calc R U . . .
C00F C 0.9963(3) 1.0861(2) 0.41003(19) 0.0315(7) Uani 1 1 d . . . . .
H00F H 1.043349 1.105479 0.451979 0.038 Uiso 1 1 calc R U . . .
C00G C 0.8580(3) 1.0331(3) 0.2859(2) 0.0339(8) Uani 1 1 d . . . . .
C00H C 0.8233(4) 1.0681(3) 0.4609(2) 0.0358(8) Uani 1 1 d . . . . .
H00A H 0.883186 1.087872 0.500425 0.054 Uiso 1 1 calc R U . . .
H00B H 0.793387 1.004143 0.467916 0.054 Uiso 1 1 calc R U . . .
H00C H 0.758035 1.114395 0.451957 0.054 Uiso 1 1 calc R U . . .
C00I C 0.6096(3) 1.0984(3) 0.3146(2) 0.0398(9) Uani 1 1 d . . . . .
H00I H 0.630923 1.163294 0.309217 0.048 Uiso 1 1 calc R U . . .
C00J C 1.0480(3) 1.0798(2) 0.3572(2) 0.0333(8) Uani 1 1 d . . . . .
C00K C 0.3525(4) 0.9013(3) 0.3628(2) 0.0376(8) Uani 1 1 d . . . . .
C00L C 0.2437(4) 0.8559(3) 0.3503(3) 0.0506(12) Uani 1 1 d . . . . .
H00X H 0.206885 0.847622 0.385537 0.061 Uiso 1 1 calc R U . . .
C00M C 0.5003(3) 1.0643(3) 0.3074(2) 0.0374(9) Uani 1 1 d . . . . .
H00M H 0.428995 1.100275 0.296264 0.045 Uiso 1 1 calc R U . . .
C00N C 0.4108(4) 0.8898(3) 0.1917(2) 0.0431(9) Uani 1 1 d . . . . .
H00D H 0.359211 0.865347 0.150529 0.065 Uiso 1 1 calc R U . . .
H00G H 0.485026 0.853645 0.202194 0.065 Uiso 1 1 calc R U . . .
H00H H 0.427280 0.958115 0.186483 0.065 Uiso 1 1 calc R U . . .
C00O C 1.1757(3) 1.1070(3) 0.3649(2) 0.0410(9) Uani 1 1 d . . . . .
H00J H 1.222245 1.087734 0.408815 0.061 Uiso 1 1 calc R U . . .
H00K H 1.181742 1.176788 0.359891 0.061 Uiso 1 1 calc R U . . .
H00L H 1.205859 1.074205 0.331138 0.061 Uiso 1 1 calc R U . . .
C00P C 0.2412(3) 0.8335(3) 0.2372(3) 0.0439(10) Uani 1 1 d . . . . .
H1 H 0.208(6) 0.810(4) 0.195(3) 0.061(16) Uiso 1 1 d . . . . .
C00R C 0.4121(5) 0.9384(4) 0.4306(2) 0.0540(12) Uani 1 1 d . . . . .
H00N H 0.356991 0.934933 0.458846 0.081 Uiso 1 1 calc R U . . .
H00O H 0.436229 1.005393 0.427428 0.081 Uiso 1 1 calc R U . . .
H00P H 0.481795 0.899052 0.449724 0.081 Uiso 1 1 calc R U . . .
C00S C 0.7829(4) 1.0118(3) 0.2176(2) 0.0435(9) Uani 1 1 d . . . . .
H00Q H 0.832866 1.009573 0.186529 0.065 Uiso 1 1 calc R U . . .
H00R H 0.723326 1.062426 0.204202 0.065 Uiso 1 1 calc R U . . .
H00S H 0.743499 0.949597 0.217703 0.065 Uiso 1 1 calc R U . . .
C1_1 C 0.5174(9) 0.4343(4) 0.4932(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
C2_1 C 0.5772(9) 0.4796(6) 0.5518(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
H2_1 H 0.630088 0.443915 0.585332 0.114 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.5590(10) 0.5777(6) 0.5611(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
H3_1 H 0.599600 0.608470 0.600861 0.114 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.4811(10) 0.6303(4) 0.5117(6) 0.0949(17) Uiso 0.5 1 d G U P A -1
H4_1 H 0.468769 0.696855 0.518010 0.114 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.4213(10) 0.5850(6) 0.4531(5) 0.0949(17) Uiso 0.5 1 d G U P A -1
H5_1 H 0.368430 0.620689 0.419627 0.114 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.4395(9) 0.4869(6) 0.4439(4) 0.0949(17) Uiso 0.5 1 d G U P A -1
H6_1 H 0.398915 0.456133 0.404102 0.114 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.5371(12) 0.3278(5) 0.4832(6) 0.0949(17) Uiso 0.5 1 d G U P A -1
H7A_1 H 0.610194 0.319351 0.469094 0.142 Uiso 0.5 1 calc R U P A -1
H7B_1 H 0.470485 0.302187 0.449262 0.142 Uiso 0.5 1 calc R U P A -1
H7C_1 H 0.543420 0.293322 0.524745 0.142 Uiso 0.5 1 calc R U P A -1
N1_33 N 0.7829(10) 0.6448(4) 0.3792(5) 0.0253(18) Uani 0.553(16) 1 d D U P B 1
C2_33 C 0.8700(8) 0.6108(7) 0.3526(5) 0.0261(17) Uani 0.553(16) 1 d . U P B 1
H2_33 H 0.891971 0.649413 0.320207 0.031 Uiso 0.553(16) 1 calc R U P B 1
C3_33 C 0.9279(7) 0.5255(6) 0.3690(5) 0.0291(16) Uani 0.553(16) 1 d . U P B 1
H3_33 H 0.987642 0.506588 0.348143 0.035 Uiso 0.553(16) 1 calc R U P B 1
C4_33 C 0.8987(8) 0.4651(6) 0.4173(4) 0.0276(16) Uani 0.553(16) 1 d . U P B 1
C5_33 C 0.8073(11) 0.4981(6) 0.4443(4) 0.0300(17) Uani 0.553(16) 1 d . U P B 1
H5_33 H 0.782600 0.460857 0.476398 0.036 Uiso 0.553(16) 1 calc R U P B 1
C6_33 C 0.7539(9) 0.5852(7) 0.4235(4) 0.0277(17) Uani 0.553(16) 1 d . U P B 1
H6_33 H 0.691432 0.604890 0.442027 0.033 Uiso 0.553(16) 1 calc R U P B 1
N7_33 N 0.9573(9) 0.3814(5) 0.4365(4) 0.0364(18) Uani 0.553(16) 1 d . U P B 1
C8_33 C 1.0576(9) 0.3529(6) 0.4104(5) 0.043(2) Uani 0.553(16) 1 d . U P B 1
H8A_33 H 1.095041 0.295447 0.433706 0.064 Uiso 0.553(16) 1 calc R U P B 1
H8B_33 H 1.115164 0.405522 0.416943 0.064 Uiso 0.553(16) 1 calc R U P B 1
H8C_33 H 1.029504 0.338850 0.363186 0.064 Uiso 0.553(16) 1 calc R U P B 1
C9_33 C 0.9232(12) 0.3208(6) 0.4845(4) 0.047(2) Uani 0.553(16) 1 d . U P B 1
H9A_33 H 0.978187 0.266600 0.495593 0.071 Uiso 0.553(16) 1 calc R U P B 1
H9B_33 H 0.843084 0.296343 0.465997 0.071 Uiso 0.553(16) 1 calc R U P B 1
H9C_33 H 0.925024 0.358203 0.524369 0.071 Uiso 0.553(16) 1 calc R U P B 1
N1_43 N 0.7655(12) 0.6426(5) 0.3914(7) 0.027(2) Uani 0.447(16) 1 d D U P B 2
C2_43 C 0.8558(12) 0.6079(9) 0.3717(7) 0.032(2) Uani 0.447(16) 1 d . U P B 2
H2_43 H 0.886259 0.645355 0.341877 0.038 Uiso 0.447(16) 1 calc R U P B 2
C3_43 C 0.8652(11) 0.4637(7) 0.4365(7) 0.034(2) Uani 0.447(16) 1 d . U P B 2
C4_43 C 0.9095(10) 0.5191(8) 0.3921(7) 0.034(2) Uani 0.447(16) 1 d . U P B 2
H4_43 H 0.974058 0.497079 0.376227 0.041 Uiso 0.447(16) 1 calc R U P B 2
C5_43 C 0.7663(11) 0.4992(7) 0.4546(6) 0.032(2) Uani 0.447(16) 1 d . U P B 2
H5_43 H 0.730674 0.462079 0.482425 0.038 Uiso 0.447(16) 1 calc R U P B 2
C6_43 C 0.7202(11) 0.5877(9) 0.4323(7) 0.029(2) Uani 0.447(16) 1 d . U P B 2
H6_43 H 0.654122 0.611092 0.446254 0.035 Uiso 0.447(16) 1 calc R U P B 2
N7_43 N 0.9177(9) 0.3781(6) 0.4596(7) 0.041(2) Uani 0.447(16) 1 d . U P B 2
C8_43 C 1.0225(11) 0.3433(8) 0.4405(8) 0.048(3) Uani 0.447(16) 1 d . U P B 2
H8A_43 H 1.055928 0.288282 0.468237 0.072 Uiso 0.447(16) 1 calc R U P B 2
H8B_43 H 1.081265 0.394930 0.446475 0.072 Uiso 0.447(16) 1 calc R U P B 2
H8C_43 H 1.000354 0.323457 0.394125 0.072 Uiso 0.447(16) 1 calc R U P B 2
C9_43 C 0.8687(11) 0.3222(7) 0.5052(8) 0.049(3) Uani 0.447(16) 1 d . U P B 2
H9A_43 H 0.914248 0.262831 0.516949 0.073 Uiso 0.447(16) 1 calc R U P B 2
H9B_43 H 0.786198 0.306206 0.484219 0.073 Uiso 0.447(16) 1 calc R U P B 2
H9C_43 H 0.872567 0.360090 0.545189 0.073 Uiso 0.447(16) 1 calc R U P B 2
C1_55 C 0.1867(4) 0.8220(3) 0.2879(3) 0.0560(14) Uani 1 1 d . . . . .
C2_55 C 0.0652(5) 0.7766(4) 0.2766(5) 0.093(3) Uani 1 1 d . . . . .
H2A_55 H 0.044337 0.745422 0.233185 0.139 Uiso 1 1 calc R U . . .
H2B_55 H 0.006920 0.826521 0.278224 0.139 Uiso 1 1 calc R U . . .
H2C_55 H 0.065994 0.728571 0.310920 0.139 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'
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'
W W -5.4734 5.5774 '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
N1_43 W001 C00C 174.9(4) . . ?
N1_33 W001 C00C 175.6(3) . . ?
N1_43 W001 Cl02 82.2(4) . . ?
N1_33 W001 Cl02 87.2(3) . . ?
C00C W001 Cl02 95.59(9) . . ?
N1_43 W001 Cl04 86.4(4) . . ?
N1_33 W001 Cl04 81.6(3) . . ?
C00C W001 Cl04 95.73(9) . . ?
Cl02 W001 Cl04 168.58(3) . . ?
N1_43 W001 Cl05 84.7(4) . . ?
N1_33 W001 Cl05 92.6(2) . . ?
C00C W001 Cl05 90.79(9) . . ?
Cl02 W001 Cl05 90.63(4) . . ?
Cl04 W001 Cl05 87.78(5) . . ?
N1_43 W001 Cl03 93.7(4) . . ?
N1_33 W001 Cl03 85.7(2) . . ?
C00C W001 Cl03 90.87(9) . . ?
Cl02 W001 Cl03 90.91(3) . . ?
Cl04 W001 Cl03 90.35(4) . . ?
Cl05 W001 Cl03 177.61(4) . . ?
C00C N006 C00M 111.9(3) . . ?
C00C N006 C00D 130.6(3) . . ?
C00M N006 C00D 117.3(3) . . ?
C00C N007 C00I 112.1(3) . . ?
C00C N007 C8 129.5(3) . . ?
C00I N007 C8 118.3(3) . . ?
C00G C8 C00A 122.8(3) . . ?
C00G C8 N007 119.3(3) . . ?
C00A C8 N007 117.8(3) . . ?
C00F C00A C8 117.3(3) . . ?
C00F C00A C00H 121.4(3) . . ?
C8 C00A C00H 121.3(3) . . ?
C00D C00B C00P 117.1(4) . . ?
C00D C00B C00N 120.9(3) . . ?
C00P C00B C00N 122.0(4) . . ?
N007 C00C N006 102.4(3) . . ?
N007 C00C W001 128.8(2) . . ?
N006 C00C W001 128.7(2) . . ?
C00B C00D C00K 123.5(3) . . ?
C00B C00D N006 118.0(3) . . ?
C00K C00D N006 118.3(3) . . ?
C00J C00E C00G 121.7(4) . . ?
C00J C00E H00E 119.2 . . ?
C00G C00E H00E 119.2 . . ?
C00J C00F C00A 121.7(3) . . ?
C00J C00F H00F 119.1 . . ?
C00A C00F H00F 119.1 . . ?
C8 C00G C00E 117.7(4) . . ?
C8 C00G C00S 121.9(3) . . ?
C00E C00G C00S 120.3(4) . . ?
C00A C00H H00A 109.5 . . ?
C00A C00H H00B 109.5 . . ?
H00A C00H H00B 109.5 . . ?
C00A C00H H00C 109.5 . . ?
H00A C00H H00C 109.5 . . ?
H00B C00H H00C 109.5 . . ?
C00M C00I N007 106.9(3) . . ?
C00M C00I H00I 126.6 . . ?
N007 C00I H00I 126.6 . . ?
C00E C00J C00F 118.8(3) . . ?
C00E C00J C00O 120.1(4) . . ?
C00F C00J C00O 121.0(4) . . ?
C00L C00K C00D 116.8(4) . . ?
C00L C00K C00R 121.2(4) . . ?
C00D C00K C00R 122.0(4) . . ?
C00K C00L C1_55 122.0(4) . . ?
C00K C00L H00X 119.0 . . ?
C1_55 C00L H00X 119.0 . . ?
C00I C00M N006 106.7(3) . . ?
C00I C00M H00M 126.6 . . ?
N006 C00M H00M 126.6 . . ?
C00B C00N H00D 109.5 . . ?
C00B C00N H00G 109.5 . . ?
H00D C00N H00G 109.5 . . ?
C00B C00N H00H 109.5 . . ?
H00D C00N H00H 109.5 . . ?
H00G C00N H00H 109.5 . . ?
C00J C00O H00J 109.5 . . ?
C00J C00O H00K 109.5 . . ?
H00J C00O H00K 109.5 . . ?
C00J C00O H00L 109.5 . . ?
H00J C00O H00L 109.5 . . ?
H00K C00O H00L 109.5 . . ?
C1_55 C00P C00B 121.9(4) . . ?
C1_55 C00P H1 122(4) . . ?
C00B C00P H1 116(4) . . ?
C00K C00R H00N 109.5 . . ?
C00K C00R H00O 109.5 . . ?
H00N C00R H00O 109.5 . . ?
C00K C00R H00P 109.5 . . ?
H00N C00R H00P 109.5 . . ?
H00O C00R H00P 109.5 . . ?
C00G C00S H00Q 109.5 . . ?
C00G C00S H00R 109.5 . . ?
H00Q C00S H00R 109.5 . . ?
C00G C00S H00S 109.5 . . ?
H00Q C00S H00S 109.5 . . ?
H00R C00S H00S 109.5 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 C7_1 120.0 . . ?
C6_1 C1_1 C7_1 120.0 . . ?
C1_1 C2_1 C3_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C3_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 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_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 . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C6_33 N1_33 C2_33 114.4(6) . . ?
C6_33 N1_33 W001 120.7(6) . . ?
C2_33 N1_33 W001 124.8(6) . . ?
N1_33 C2_33 C3_33 124.9(7) . . ?
N1_33 C2_33 H2_33 117.5 . . ?
C3_33 C2_33 H2_33 117.5 . . ?
C2_33 C3_33 C4_33 119.9(7) . . ?
C2_33 C3_33 H3_33 120.1 . . ?
C4_33 C3_33 H3_33 120.1 . . ?
N7_33 C4_33 C5_33 122.5(8) . . ?
N7_33 C4_33 C3_33 121.5(8) . . ?
C5_33 C4_33 C3_33 116.0(6) . . ?
C6_33 C5_33 C4_33 119.3(7) . . ?
C6_33 C5_33 H5_33 120.4 . . ?
C4_33 C5_33 H5_33 120.4 . . ?
N1_33 C6_33 C5_33 125.5(7) . . ?
N1_33 C6_33 H6_33 117.2 . . ?
C5_33 C6_33 H6_33 117.2 . . ?
C4_33 N7_33 C9_33 119.9(8) . . ?
C4_33 N7_33 C8_33 120.7(7) . . ?
C9_33 N7_33 C8_33 119.3(7) . . ?
N7_33 C8_33 H8A_33 109.5 . . ?
N7_33 C8_33 H8B_33 109.5 . . ?
H8A_33 C8_33 H8B_33 109.5 . . ?
N7_33 C8_33 H8C_33 109.5 . . ?
H8A_33 C8_33 H8C_33 109.5 . . ?
H8B_33 C8_33 H8C_33 109.5 . . ?
N7_33 C9_33 H9A_33 109.5 . . ?
N7_33 C9_33 H9B_33 109.5 . . ?
H9A_33 C9_33 H9B_33 109.5 . . ?
N7_33 C9_33 H9C_33 109.5 . . ?
H9A_33 C9_33 H9C_33 109.5 . . ?
H9B_33 C9_33 H9C_33 109.5 . . ?
C2_43 N1_43 C6_43 117.7(8) . . ?
C2_43 N1_43 W001 118.8(8) . . ?
C6_43 N1_43 W001 123.4(8) . . ?
N1_43 C2_43 C4_43 124.1(10) . . ?
N1_43 C2_43 H2_43 118.0 . . ?
C4_43 C2_43 H2_43 118.0 . . ?
N7_43 C3_43 C5_43 122.7(11) . . ?
N7_43 C3_43 C4_43 120.1(11) . . ?
C5_43 C3_43 C4_43 117.1(9) . . ?
C2_43 C4_43 C3_43 118.2(10) . . ?
C2_43 C4_43 H4_43 120.9 . . ?
C3_43 C4_43 H4_43 120.9 . . ?
C6_43 C5_43 C3_43 120.4(10) . . ?
C6_43 C5_43 H5_43 119.8 . . ?
C3_43 C5_43 H5_43 119.8 . . ?
N1_43 C6_43 C5_43 122.4(10) . . ?
N1_43 C6_43 H6_43 118.8 . . ?
C5_43 C6_43 H6_43 118.8 . . ?
C3_43 N7_43 C9_43 118.5(10) . . ?
C3_43 N7_43 C8_43 121.5(11) . . ?
C9_43 N7_43 C8_43 119.9(9) . . ?
N7_43 C8_43 H8A_43 109.5 . . ?
N7_43 C8_43 H8B_43 109.5 . . ?
H8A_43 C8_43 H8B_43 109.5 . . ?
N7_43 C8_43 H8C_43 109.5 . . ?
H8A_43 C8_43 H8C_43 109.5 . . ?
H8B_43 C8_43 H8C_43 109.5 . . ?
N7_43 C9_43 H9A_43 109.5 . . ?
N7_43 C9_43 H9B_43 109.5 . . ?
H9A_43 C9_43 H9B_43 109.5 . . ?
N7_43 C9_43 H9C_43 109.5 . . ?
H9A_43 C9_43 H9C_43 109.5 . . ?
H9B_43 C9_43 H9C_43 109.5 . . ?
C00P C1_55 C00L 118.6(4) . . ?
C00P C1_55 C2_55 121.6(6) . . ?
C00L C1_55 C2_55 119.7(5) . . ?
C1_55 C2_55 H2A_55 109.5 . . ?
C1_55 C2_55 H2B_55 109.5 . . ?
H2A_55 C2_55 H2B_55 109.5 . . ?
C1_55 C2_55 H2C_55 109.5 . . ?
H2A_55 C2_55 H2C_55 109.5 . . ?
H2B_55 C2_55 H2C_55 109.5 . . ?
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
W001 N1_43 2.223(4) . ?
W001 N1_33 2.224(4) . ?
W001 C00C 2.232(3) . ?
W001 Cl02 2.3237(9) . ?
W001 Cl04 2.3489(9) . ?
W001 Cl05 2.3495(10) . ?
W001 Cl03 2.3562(9) . ?
N006 C00C 1.372(4) . ?
N006 C00M 1.387(5) . ?
N006 C00D 1.447(4) . ?
N007 C00C 1.370(4) . ?
N007 C00I 1.382(5) . ?
N007 C8 1.447(4) . ?
C8 C00G 1.384(6) . ?
C8 C00A 1.403(5) . ?
C00A C00F 1.396(5) . ?
C00A C00H 1.502(5) . ?
C00B C00D 1.386(5) . ?
C00B C00P 1.391(5) . ?
C00B C00N 1.506(5) . ?
C00D C00K 1.389(5) . ?
C00E C00J 1.386(5) . ?
C00E C00G 1.400(5) . ?
C00E H00E 0.9500 . ?
C00F C00J 1.392(6) . ?
C00F H00F 0.9500 . ?
C00G C00S 1.507(6) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00I C00M 1.338(5) . ?
C00I H00I 0.9500 . ?
C00J C00O 1.510(5) . ?
C00K C00L 1.386(6) . ?
C00K C00R 1.506(7) . ?
C00L C1_55 1.391(8) . ?
C00L H00X 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00D 0.9800 . ?
C00N H00G 0.9800 . ?
C00N H00H 0.9800 . ?
C00O H00J 0.9800 . ?
C00O H00K 0.9800 . ?
C00O H00L 0.9800 . ?
C00P C1_55 1.379(7) . ?
C00P H1 0.92(6) . ?
C00R H00N 0.9800 . ?
C00R H00O 0.9800 . ?
C00R H00P 0.9800 . ?
C00S H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C1_1 C2_1 1.3999 . ?
C1_1 C6_1 1.4000 . ?
C1_1 C7_1 1.5200 . ?
C2_1 C3_1 1.4000 . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.3999 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.4000 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.4000 . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
N1_33 C6_33 1.349(10) . ?
N1_33 C2_33 1.364(10) . ?
C2_33 C3_33 1.366(11) . ?
C2_33 H2_33 0.9500 . ?
C3_33 C4_33 1.421(11) . ?
C3_33 H3_33 0.9500 . ?
C4_33 N7_33 1.359(10) . ?
C4_33 C5_33 1.408(11) . ?
C5_33 C6_33 1.382(12) . ?
C5_33 H5_33 0.9500 . ?
C6_33 H6_33 0.9500 . ?
N7_33 C9_33 1.443(11) . ?
N7_33 C8_33 1.469(12) . ?
C8_33 H8A_33 0.9800 . ?
C8_33 H8B_33 0.9800 . ?
C8_33 H8C_33 0.9800 . ?
C9_33 H9A_33 0.9800 . ?
C9_33 H9B_33 0.9800 . ?
C9_33 H9C_33 0.9800 . ?
N1_43 C2_43 1.320(14) . ?
N1_43 C6_43 1.352(14) . ?
C2_43 C4_43 1.401(16) . ?
C2_43 H2_43 0.9500 . ?
C3_43 N7_43 1.369(13) . ?
C3_43 C5_43 1.396(15) . ?
C3_43 C4_43 1.405(16) . ?
C4_43 H4_43 0.9500 . ?
C5_43 C6_43 1.377(14) . ?
C5_43 H5_43 0.9500 . ?
C6_43 H6_43 0.9500 . ?
N7_43 C9_43 1.458(16) . ?
N7_43 C8_43 1.464(16) . ?
C8_43 H8A_43 0.9800 . ?
C8_43 H8B_43 0.9800 . ?
C8_43 H8C_43 0.9800 . ?
C9_43 H9A_43 0.9800 . ?
C9_43 H9B_43 0.9800 . ?
C9_43 H9C_43 0.9800 . ?
C1_55 C2_55 1.519(6) . ?
C2_55 H2A_55 0.9800 . ?
C2_55 H2B_55 0.9800 . ?
C2_55 H2C_55 0.9800 . ?
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
C00C N007 C8 C00G 89.7(5) . . . . ?
C00I N007 C8 C00G -87.3(5) . . . . ?
C00C N007 C8 C00A -94.5(5) . . . . ?
C00I N007 C8 C00A 88.4(4) . . . . ?
C00G C8 C00A C00F -0.8(5) . . . . ?
N007 C8 C00A C00F -176.4(3) . . . . ?
C00G C8 C00A C00H -179.3(3) . . . . ?
N007 C8 C00A C00H 5.1(5) . . . . ?
C00I N007 C00C N006 -0.6(4) . . . . ?
C8 N007 C00C N006 -177.8(4) . . . . ?
C00I N007 C00C W001 -179.5(3) . . . . ?
C8 N007 C00C W001 3.3(6) . . . . ?
C00M N006 C00C N007 0.4(4) . . . . ?
C00D N006 C00C N007 175.0(4) . . . . ?
C00M N006 C00C W001 179.2(3) . . . . ?
C00D N006 C00C W001 -6.1(5) . . . . ?
C00P C00B C00D C00K 0.1(5) . . . . ?
C00N C00B C00D C00K -179.2(3) . . . . ?
C00P C00B C00D N006 -174.0(3) . . . . ?
C00N C00B C00D N006 6.7(5) . . . . ?
C00C N006 C00D C00B -89.0(5) . . . . ?
C00M N006 C00D C00B 85.4(4) . . . . ?
C00C N006 C00D C00K 96.6(4) . . . . ?
C00M N006 C00D C00K -88.9(4) . . . . ?
C8 C00A C00F C00J -0.9(5) . . . . ?
C00H C00A C00F C00J 177.6(3) . . . . ?
C00A C8 C00G C00E 2.6(5) . . . . ?
N007 C8 C00G C00E 178.2(3) . . . . ?
C00A C8 C00G C00S -175.0(3) . . . . ?
N007 C8 C00G C00S 0.6(5) . . . . ?
C00J C00E C00G C8 -2.9(5) . . . . ?
C00J C00E C00G C00S 174.8(4) . . . . ?
C00C N007 C00I C00M 0.6(5) . . . . ?
C8 N007 C00I C00M 178.2(4) . . . . ?
C00G C00E C00J C00F 1.3(5) . . . . ?
C00G C00E C00J C00O -175.5(4) . . . . ?
C00A C00F C00J C00E 0.6(5) . . . . ?
C00A C00F C00J C00O 177.5(3) . . . . ?
C00B C00D C00K C00L 0.1(6) . . . . ?
N006 C00D C00K C00L 174.2(3) . . . . ?
C00B C00D C00K C00R -179.7(4) . . . . ?
N006 C00D C00K C00R -5.7(5) . . . . ?
C00D C00K C00L C1_55 -0.5(6) . . . . ?
C00R C00K C00L C1_55 179.4(4) . . . . ?
N007 C00I C00M N006 -0.4(5) . . . . ?
C00C N006 C00M C00I 0.0(5) . . . . ?
C00D N006 C00M C00I -175.5(4) . . . . ?
C00D C00B C00P C1_55 0.0(6) . . . . ?
C00N C00B C00P C1_55 179.4(4) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C7_1 C1_1 C2_1 C3_1 180.0 . . . . ?
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 . . . . ?
C7_1 C1_1 C6_1 C5_1 180.0 . . . . ?
C6_33 N1_33 C2_33 C3_33 -1.7(14) . . . . ?
W001 N1_33 C2_33 C3_33 174.0(7) . . . . ?
N1_33 C2_33 C3_33 C4_33 -0.2(13) . . . . ?
C2_33 C3_33 C4_33 N7_33 -177.6(7) . . . . ?
C2_33 C3_33 C4_33 C5_33 1.4(11) . . . . ?
N7_33 C4_33 C5_33 C6_33 178.3(7) . . . . ?
C3_33 C4_33 C5_33 C6_33 -0.8(11) . . . . ?
C2_33 N1_33 C6_33 C5_33 2.4(14) . . . . ?
W001 N1_33 C6_33 C5_33 -173.5(7) . . . . ?
C4_33 C5_33 C6_33 N1_33 -1.2(13) . . . . ?
C5_33 C4_33 N7_33 C9_33 2.5(11) . . . . ?
C3_33 C4_33 N7_33 C9_33 -178.4(7) . . . . ?
C5_33 C4_33 N7_33 C8_33 -175.7(7) . . . . ?
C3_33 C4_33 N7_33 C8_33 3.3(11) . . . . ?
C6_43 N1_43 C2_43 C4_43 -1.9(19) . . . . ?
W001 N1_43 C2_43 C4_43 175.6(9) . . . . ?
N1_43 C2_43 C4_43 C3_43 -0.4(17) . . . . ?
N7_43 C3_43 C4_43 C2_43 -177.7(10) . . . . ?
C5_43 C3_43 C4_43 C2_43 3.3(15) . . . . ?
N7_43 C3_43 C5_43 C6_43 177.1(10) . . . . ?
C4_43 C3_43 C5_43 C6_43 -3.9(15) . . . . ?
C2_43 N1_43 C6_43 C5_43 1.3(18) . . . . ?
W001 N1_43 C6_43 C5_43 -176.1(9) . . . . ?
C3_43 C5_43 C6_43 N1_43 1.6(17) . . . . ?
C5_43 C3_43 N7_43 C9_43 -0.5(15) . . . . ?
C4_43 C3_43 N7_43 C9_43 -179.5(10) . . . . ?
C5_43 C3_43 N7_43 C8_43 -179.1(10) . . . . ?
C4_43 C3_43 N7_43 C8_43 1.9(14) . . . . ?
C00B C00P C1_55 C00L -0.4(7) . . . . ?
C00B C00P C1_55 C2_55 177.6(4) . . . . ?
C00K C00L C1_55 C00P 0.6(7) . . . . ?
C00K C00L C1_55 C2_55 -177.4(5) . . . . ?
