# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_qqq
_database_code_depnum_ccdc_archive 'CCDC 1834666'
_audit_update_record             
;
2018-04-04 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H12 I4 Mo3 N3 O6, C16 H36 N'
_chemical_formula_sum            'C34 H48 I4 Mo3 N4 O6'
_chemical_formula_weight         1404.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5010(8)
_cell_length_b                   13.9062(11)
_cell_length_c                   16.2223(13)
_cell_angle_alpha                113.400(2)
_cell_angle_beta                 93.501(2)
_cell_angle_gamma                97.357(2)
_cell_volume                     2139.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9547
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      33.00
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.339
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0601 before and 0.0348 after correction. The Ratio of minimum to maximum transmission is 0.8280. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36120
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.019
_diffrn_reflns_theta_min         1.618
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11853
_reflns_number_total             14578
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2008 (Burla et al., 2007)'
_refine_diff_density_max         4.150
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         14578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.038
_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)+(0.0380P)²+7.7962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C3C(H3C), C4A(H4A), C4B(H4B), C4C(H4C), C6A(H6A),
 C6B(H6B), C6C(H6C), C7A(H7A), C7B(H7B), C7C(H7C)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
I1 I 0.35835(2) 0.08885(2) -0.14366(2) 0.02343(5) Uani 1 1 d . . . . .
I2 I 0.19279(2) 0.03367(2) 0.04636(2) 0.02134(5) Uani 1 1 d . . . . .
I3 I 0.32408(2) -0.23500(2) -0.02632(2) 0.02355(5) Uani 1 1 d . . . . .
I4 I 0.49002(2) -0.18205(2) -0.21878(2) 0.02346(5) Uani 1 1 d . . . . .
Mo1 Mo 0.34795(3) -0.06996(2) -0.08137(2) 0.01633(6) Uani 1 1 d . . . . .
Mo2 Mo 0.43740(3) 0.13020(2) 0.03574(2) 0.01695(6) Uani 1 1 d . . . . .
Mo3 Mo 0.42046(3) -0.02686(2) 0.09181(2) 0.01616(6) Uani 1 1 d . . . . .
O1A O 0.1867(3) -0.1430(2) -0.18252(18) 0.0273(5) Uani 1 1 d . . . . .
O1B O 0.3546(3) 0.2747(3) 0.0754(2) 0.0335(7) Uani 1 1 d . . . . .
O1C O 0.3269(3) -0.0512(2) 0.19743(17) 0.0261(5) Uani 1 1 d . . . . .
O2A O 0.0256(3) -0.1968(3) -0.1184(2) 0.0343(7) Uani 1 1 d . . . . .
O2B O 0.5016(4) 0.4167(4) 0.1279(5) 0.113(3) Uani 1 1 d . . . . .
O2C O 0.3897(3) -0.1989(3) 0.1990(2) 0.0353(7) Uani 1 1 d . . . . .
N5A N -0.1815(4) -0.2632(3) -0.4286(2) 0.0381(8) Uani 1 1 d . . . . .
N5B N 0.0708(6) 0.5396(4) 0.1210(4) 0.0672(15) Uani 1 1 d . . . . .
N5C N 0.0624(4) -0.1252(4) 0.4184(3) 0.0406(9) Uani 1 1 d . . . . .
C1A C 0.0710(4) -0.1816(3) -0.1809(2) 0.0240(7) Uani 1 1 d . . . . .
C1B C 0.3894(4) 0.3646(5) 0.1044(3) 0.0491(14) Uani 1 1 d . . . . .
C1C C 0.3262(4) -0.1257(3) 0.2242(2) 0.0265(7) Uani 1 1 d . . . . .
C2A C -0.0179(3) -0.2093(3) -0.2680(2) 0.0229(6) Uani 1 1 d . . . . .
C2B C 0.2802(5) 0.4318(3) 0.1095(3) 0.0342(9) Uani 1 1 d . . . . .
C3A C 0.0289(4) -0.1953(3) -0.3413(3) 0.0310(8) Uani 1 1 d . . . . .
H3A H 0.1173 -0.1673 -0.3382 0.037 Uiso 1 1 calc R . . . .
C3B C 0.1570(5) 0.3866(4) 0.1140(3) 0.0397(10) Uani 1 1 d . . . . .
H3B H 0.1412 0.3176 0.1136 0.048 Uiso 1 1 calc R . . . .
C3C C 0.1623(4) -0.0411(4) 0.3286(3) 0.0318(8) Uani 1 1 d . . . . .
H3C H 0.1697 0.0161 0.3103 0.038 Uiso 1 1 calc R . . . .
C4A C -0.0555(5) -0.2228(4) -0.4188(3) 0.0369(9) Uani 1 1 d . . . . .
H4A H -0.0223 -0.2125 -0.4684 0.044 Uiso 1 1 calc R . . . .
C4B C 0.0575(5) 0.4439(5) 0.1191(4) 0.0513(13) Uani 1 1 d . . . . .
H4B H -0.0267 0.4115 0.1213 0.062 Uiso 1 1 calc R . . . .
C4C C 0.0773(5) -0.0466(4) 0.3899(3) 0.0393(10) Uani 1 1 d . . . . .
H4C H 0.0271 0.0085 0.4128 0.047 Uiso 1 1 calc R . . . .
C6A C -0.2243(4) -0.2761(4) -0.3576(3) 0.0342(9) Uani 1 1 d . . . . .
H6A H -0.3132 -0.3042 -0.3626 0.041 Uiso 1 1 calc R . . . .
C6B C 0.1894(6) 0.5812(4) 0.1138(5) 0.0589(16) Uani 1 1 d . . . . .
H6B H 0.2004 0.6491 0.1119 0.071 Uiso 1 1 calc R . . . .
C6C C 0.1354(4) -0.2003(4) 0.3865(3) 0.0379(10) Uani 1 1 d . . . . .
H6C H 0.1270 -0.2561 0.4066 0.045 Uiso 1 1 calc R . . . .
C7A C -0.1476(4) -0.2510(3) -0.2766(3) 0.0284(8) Uani 1 1 d . . . . .
H7A H -0.1834 -0.2622 -0.2281 0.034 Uiso 1 1 calc R . . . .
C7B C 0.2975(5) 0.5323(4) 0.1091(4) 0.0476(12) Uani 1 1 d . . . . .
H7B H 0.3803 0.5662 0.1057 0.057 Uiso 1 1 calc R . . . .
C7C C 0.2235(4) -0.2020(4) 0.3252(3) 0.0340(9) Uani 1 1 d . . . . .
H7C H 0.2740 -0.2571 0.3047 0.041 Uiso 1 1 calc R . . . .
C8C C 0.2356(4) -0.1212(3) 0.2949(2) 0.0262(7) Uani 1 1 d . . . . .
N1 N 0.6875(3) -0.3141(3) 0.3130(2) 0.0301(7) Uani 1 1 d . . . . .
C11 C 0.7067(4) -0.3200(4) 0.2187(3) 0.0332(8) Uani 1 1 d . . . . .
H11A H 0.6367 -0.2899 0.1985 0.040 Uiso 1 1 calc R . . . .
H11B H 0.6976 -0.3957 0.1765 0.040 Uiso 1 1 calc R . . . .
C12 C 0.8373(4) -0.2617(4) 0.2116(3) 0.0367(9) Uani 1 1 d . . . . .
H12A H 0.8411 -0.1842 0.2448 0.044 Uiso 1 1 calc R . . . .
H12B H 0.9081 -0.2831 0.2402 0.044 Uiso 1 1 calc R . . . .
C13 C 0.8568(4) -0.2868(4) 0.1136(3) 0.0367(10) Uani 1 1 d . . . . .
H13A H 0.7765 -0.2819 0.0812 0.044 Uiso 1 1 calc R . . . .
H13B H 0.8736 -0.3607 0.0842 0.044 Uiso 1 1 calc R . . . .
C14 C 0.9698(5) -0.2107(5) 0.1057(3) 0.0509(13) Uani 1 1 d . . . . .
H14A H 0.9734 -0.2244 0.0419 0.076 Uiso 1 1 calc GR . . . .
H14B H 1.0510 -0.2219 0.1310 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.9572 -0.1372 0.1393 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.7825(4) -0.3728(3) 0.3415(3) 0.0329(8) Uani 1 1 d . . . . .
H21A H 0.8709 -0.3322 0.3517 0.039 Uiso 1 1 calc R . . . .
H21B H 0.7623 -0.3740 0.3999 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7823(6) -0.4855(4) 0.2748(4) 0.0481(13) Uani 1 1 d . . . . .
H22A H 0.8323 -0.4846 0.2252 0.058 Uiso 1 1 calc R . . . .
H22B H 0.6923 -0.5199 0.2479 0.058 Uiso 1 1 calc R . . . .
C23 C 0.8415(7) -0.5506(4) 0.3203(4) 0.0589(16) Uani 1 1 d . . . . .
H23A H 0.7847 -0.5580 0.3647 0.071 Uiso 1 1 calc R . . . .
H23B H 0.8421 -0.6228 0.2736 0.071 Uiso 1 1 calc R . . . .
C24 C 0.9736(8) -0.5058(6) 0.3671(5) 0.083(3) Uani 1 1 d . . . . .
H24A H 1.0298 -0.4925 0.3254 0.124 Uiso 1 1 calc GR . . . .
H24B H 1.0066 -0.5563 0.3879 0.124 Uiso 1 1 calc GR . . . .
H24C H 0.9726 -0.4389 0.4193 0.124 Uiso 1 1 calc GR . . . .
C31 C 0.5500(4) -0.3643(4) 0.3083(3) 0.0354(9) Uani 1 1 d . . . . .
H31A H 0.5366 -0.4383 0.2619 0.043 Uiso 1 1 calc R . . . .
H31B H 0.4917 -0.3256 0.2876 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5099(5) -0.3662(5) 0.3965(4) 0.0463(11) Uani 1 1 d . . . . .
H32A H 0.5716 -0.3997 0.4206 0.056 Uiso 1 1 calc R . . . .
H32B H 0.5139 -0.2924 0.4416 0.056 Uiso 1 1 calc R . . . .
C33 C 0.3751(6) -0.4266(6) 0.3834(5) 0.0613(16) Uani 1 1 d . . . . .
H33A H 0.3725 -0.5012 0.3404 0.074 Uiso 1 1 calc R . . . .
H33B H 0.3142 -0.3953 0.3563 0.074 Uiso 1 1 calc R . . . .
C34 C 0.3311(7) -0.4248(6) 0.4714(5) 0.0715(19) Uani 1 1 d . . . . .
H34A H 0.2475 -0.4716 0.4585 0.107 Uiso 1 1 calc GR . . . .
H34B H 0.3220 -0.3521 0.5111 0.107 Uiso 1 1 calc GR . . . .
H34C H 0.3952 -0.4495 0.5014 0.107 Uiso 1 1 calc GR . . . .
C41 C 0.7134(4) -0.2007(3) 0.3833(3) 0.0294(8) Uani 1 1 d . . . . .
H41A H 0.8026 -0.1684 0.3821 0.035 Uiso 1 1 calc R . . . .
H41B H 0.7088 -0.2014 0.4439 0.035 Uiso 1 1 calc R . . . .
C42 C 0.6204(4) -0.1308(3) 0.3707(3) 0.0312(8) Uani 1 1 d . . . . .
H42A H 0.5364 -0.1486 0.3903 0.037 Uiso 1 1 calc R . . . .
H42B H 0.6052 -0.1449 0.3058 0.037 Uiso 1 1 calc R . . . .
C43 C 0.6744(5) -0.0136(4) 0.4254(3) 0.0413(10) Uani 1 1 d . . . . .
H43A H 0.7585 0.0038 0.4059 0.050 Uiso 1 1 calc R . . . .
H43B H 0.6900 0.0001 0.4902 0.050 Uiso 1 1 calc R . . . .
C44 C 0.5834(6) 0.0586(4) 0.4144(3) 0.0464(12) Uani 1 1 d . . . . .
H44A H 0.5718 0.0485 0.3509 0.070 Uiso 1 1 calc GR . . . .
H44B H 0.6203 0.1328 0.4525 0.070 Uiso 1 1 calc GR . . . .
H44C H 0.4994 0.0408 0.4325 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1 2.7630(4) . ?
I1 Mo2 2.7826(4) . ?
I1 Mo3 2.7742(4) 2_655 ?
I2 Mo1 2.7689(4) . ?
I2 Mo2 2.7901(4) . ?
I2 Mo3 2.7857(4) . ?
I3 Mo1 2.7633(4) . ?
I3 Mo2 2.7765(4) 2_655 ?
I3 Mo3 2.7716(4) . ?
I4 Mo1 2.8046(4) . ?
I4 Mo2 2.7930(4) 2_655 ?
I4 Mo3 2.8067(4) 2_655 ?
Mo1 Mo2 2.6652(4) 2_655 ?
Mo1 Mo2 2.6743(4) . ?
Mo1 Mo3 2.6676(4) . ?
Mo1 Mo3 2.6737(4) 2_655 ?
Mo1 O1A 2.119(3) . ?
Mo2 I3 2.7765(4) 2_655 ?
Mo2 I4 2.7929(4) 2_655 ?
Mo2 Mo1 2.6652(4) 2_655 ?
Mo2 Mo3 2.6698(4) . ?
Mo2 Mo3 2.6719(4) 2_655 ?
Mo2 O1B 2.168(3) . ?
Mo3 I1 2.7742(4) 2_655 ?
Mo3 I4 2.8067(4) 2_655 ?
Mo3 Mo1 2.6738(4) 2_655 ?
Mo3 Mo2 2.6719(4) 2_655 ?
Mo3 O1C 2.144(2) . ?
O1A C1A 1.270(4) . ?
O1B C1B 1.146(6) . ?
O1C C1C 1.272(5) . ?
O2A C1A 1.226(5) . ?
O2B C1B 1.251(7) . ?
O2C C1C 1.236(5) . ?
N5A C4A 1.343(6) . ?
N5A C6A 1.329(6) . ?
N5B C4B 1.308(8) . ?
N5B C6B 1.336(9) . ?
N5C C4C 1.342(6) . ?
N5C C6C 1.331(7) . ?
C1A C2A 1.527(5) . ?
C1B C2B 1.556(6) . ?
C1C C8C 1.522(5) . ?
C2A C3A 1.386(5) . ?
C2A C7A 1.386(5) . ?
C2B C3B 1.383(7) . ?
C2B C7B 1.389(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.381(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.380(7) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.394(6) . ?
C3C C8C 1.385(6) . ?
C4A H4A 0.9500 . ?
C4B H4B 0.9500 . ?
C4C H4C 0.9500 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.391(5) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.388(8) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.394(6) . ?
C7A H7A 0.9500 . ?
C7B H7B 0.9500 . ?
C7C H7C 0.9500 . ?
C7C C8C 1.390(6) . ?
N1 C11 1.526(5) . ?
N1 C21 1.525(5) . ?
N1 C31 1.505(6) . ?
N1 C41 1.512(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.536(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.540(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.471(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.506(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.521(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.523(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.523(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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 I1 Mo2 57.660(10) . . ?
Mo1 I1 Mo3 57.744(9) . 2_655 ?
Mo3 I1 Mo2 57.479(9) 2_655 . ?
Mo1 I2 Mo2 57.509(10) . . ?
Mo1 I2 Mo3 57.403(10) . . ?
Mo3 I2 Mo2 57.216(10) . . ?
Mo1 I3 Mo2 57.514(9) . 2_655 ?
Mo1 I3 Mo3 57.628(11) . . ?
Mo3 I3 Mo2 57.578(9) . 2_655 ?
Mo1 I4 Mo3 56.913(9) . 2_655 ?
Mo2 I4 Mo1 56.866(10) 2_655 . ?
Mo2 I4 Mo3 56.953(10) 2_655 2_655 ?
I1 Mo1 I2 90.016(12) . . ?
I1 Mo1 I3 176.529(13) . . ?
I1 Mo1 I4 89.932(11) . . ?
I2 Mo1 I4 176.174(13) . . ?
I3 Mo1 I2 89.871(11) . . ?
I3 Mo1 I4 89.949(12) . . ?
Mo2 Mo1 I1 121.333(13) 2_655 . ?
Mo2 Mo1 I1 61.537(12) . . ?
Mo2 Mo1 I2 121.738(13) 2_655 . ?
Mo2 Mo1 I2 61.643(10) . . ?
Mo2 Mo1 I3 121.302(14) . . ?
Mo2 Mo1 I3 61.491(10) 2_655 . ?
Mo2 Mo1 I4 121.522(13) . . ?
Mo2 Mo1 I4 61.347(11) 2_655 . ?
Mo2 Mo1 Mo2 90.007(13) 2_655 . ?
Mo2 Mo1 Mo3 60.135(10) 2_655 . ?
Mo2 Mo1 Mo3 60.011(11) 2_655 2_655 ?
Mo3 Mo1 I1 61.336(10) 2_655 . ?
Mo3 Mo1 I1 121.497(13) . . ?
Mo3 Mo1 I2 61.616(10) . . ?
Mo3 Mo1 I2 121.575(13) 2_655 . ?
Mo3 Mo1 I3 121.496(13) 2_655 . ?
Mo3 Mo1 I3 61.341(10) . . ?
Mo3 Mo1 I4 61.582(10) 2_655 . ?
Mo3 Mo1 I4 121.469(13) . . ?
Mo3 Mo1 Mo2 59.948(11) 2_655 . ?
Mo3 Mo1 Mo2 59.971(11) . . ?
Mo3 Mo1 Mo3 90.049(12) . 2_655 ?
O1A Mo1 I1 83.53(8) . . ?
O1A Mo1 I2 91.75(7) . . ?
O1A Mo1 I3 93.00(8) . . ?
O1A Mo1 I4 84.45(7) . . ?
O1A Mo1 Mo2 135.30(8) . 2_655 ?
O1A Mo1 Mo2 134.06(8) . . ?
O1A Mo1 Mo3 129.01(7) . 2_655 ?
O1A Mo1 Mo3 140.93(7) . . ?
I1 Mo2 I2 89.181(11) . . ?
I1 Mo2 I4 176.717(13) . 2_655 ?
I2 Mo2 I4 90.398(11) . 2_655 ?
I3 Mo2 I1 90.345(11) 2_655 . ?
I3 Mo2 I2 177.257(13) 2_655 . ?
I3 Mo2 I4 89.920(11) 2_655 2_655 ?
Mo1 Mo2 I1 121.078(12) 2_655 . ?
Mo1 Mo2 I1 60.803(10) . . ?
Mo1 Mo2 I2 121.465(13) 2_655 . ?
Mo1 Mo2 I2 60.848(10) . . ?
Mo1 Mo2 I3 60.993(11) 2_655 2_655 ?
Mo1 Mo2 I3 121.129(12) . 2_655 ?
Mo1 Mo2 I4 61.790(9) 2_655 2_655 ?
Mo1 Mo2 I4 121.662(13) . 2_655 ?
Mo1 Mo2 Mo1 89.993(12) 2_655 . ?
Mo1 Mo2 Mo3 60.156(10) 2_655 . ?
Mo1 Mo2 Mo3 59.978(11) 2_655 2_655 ?
Mo3 Mo2 I1 120.685(13) . . ?
Mo3 Mo2 I1 61.102(10) 2_655 . ?
Mo3 Mo2 I2 61.311(10) . . ?
Mo3 Mo2 I2 120.848(13) 2_655 . ?
Mo3 Mo2 I3 61.118(11) 2_655 2_655 ?
Mo3 Mo2 I3 121.143(13) . 2_655 ?
Mo3 Mo2 I4 61.784(11) . 2_655 ?
Mo3 Mo2 I4 121.754(13) 2_655 2_655 ?
Mo3 Mo2 Mo1 59.892(12) . . ?
Mo3 Mo2 Mo1 60.016(11) 2_655 . ?
Mo3 Mo2 Mo3 90.042(12) . 2_655 ?
O1B Mo2 I1 88.20(9) . . ?
O1B Mo2 I2 85.50(8) . . ?
O1B Mo2 I3 91.79(8) . 2_655 ?
O1B Mo2 I4 88.52(9) . 2_655 ?
O1B Mo2 Mo1 137.61(9) . 2_655 ?
O1B Mo2 Mo1 132.35(9) . . ?
O1B Mo2 Mo3 133.16(8) . . ?
O1B Mo2 Mo3 136.67(8) . 2_655 ?
I1 Mo3 I2 177.242(12) 2_655 . ?
I1 Mo3 I4 89.664(12) 2_655 2_655 ?
I2 Mo3 I4 90.203(11) . 2_655 ?
I3 Mo3 I1 90.622(11) . 2_655 ?
I3 Mo3 I2 89.356(12) . . ?
I3 Mo3 I4 176.760(12) . 2_655 ?
Mo1 Mo3 I1 60.920(11) 2_655 2_655 ?
Mo1 Mo3 I1 121.302(12) . 2_655 ?
Mo1 Mo3 I2 60.982(9) . . ?
Mo1 Mo3 I2 121.309(13) 2_655 . ?
Mo1 Mo3 I3 121.335(12) 2_655 . ?
Mo1 Mo3 I3 61.031(10) . . ?
Mo1 Mo3 I4 61.506(10) 2_655 2_655 ?
Mo1 Mo3 I4 121.390(13) . 2_655 ?
Mo1 Mo3 Mo1 89.951(12) . 2_655 ?
Mo1 Mo3 Mo2 59.887(11) . 2_655 ?
Mo1 Mo3 Mo2 60.138(11) . . ?
Mo2 Mo3 I1 61.417(11) 2_655 2_655 ?
Mo2 Mo3 I1 120.742(12) . 2_655 ?
Mo2 Mo3 I2 61.474(10) . . ?
Mo2 Mo3 I2 120.857(13) 2_655 . ?
Mo2 Mo3 I3 61.303(10) 2_655 . ?
Mo2 Mo3 I3 121.159(13) . . ?
Mo2 Mo3 I4 121.534(13) 2_655 2_655 ?
Mo2 Mo3 I4 61.266(12) . 2_655 ?
Mo2 Mo3 Mo1 60.036(11) 2_655 2_655 ?
Mo2 Mo3 Mo1 59.837(10) . 2_655 ?
Mo2 Mo3 Mo2 89.961(12) . 2_655 ?
O1C Mo3 I1 90.48(7) . 2_655 ?
O1C Mo3 I2 86.76(7) . . ?
O1C Mo3 I3 90.15(8) . . ?
O1C Mo3 I4 86.62(8) . 2_655 ?
O1C Mo3 Mo1 134.80(7) . . ?
O1C Mo3 Mo1 135.14(7) . 2_655 ?
O1C Mo3 Mo2 137.49(8) . 2_655 ?
O1C Mo3 Mo2 132.55(8) . . ?
C1A O1A Mo1 132.8(2) . . ?
C1B O1B Mo2 138.4(3) . . ?
C1C O1C Mo3 130.2(2) . . ?
C6A N5A C4A 116.1(4) . . ?
C4B N5B C6B 116.2(5) . . ?
C6C N5C C4C 117.0(4) . . ?
O1A C1A C2A 113.7(3) . . ?
O2A C1A O1A 127.5(3) . . ?
O2A C1A C2A 118.8(3) . . ?
O1B C1B O2B 130.3(5) . . ?
O1B C1B C2B 114.6(4) . . ?
O2B C1B C2B 115.0(5) . . ?
O1C C1C C8C 114.5(3) . . ?
O2C C1C O1C 127.2(3) . . ?
O2C C1C C8C 118.3(4) . . ?
C3A C2A C1A 121.2(3) . . ?
C3A C2A C7A 118.1(3) . . ?
C7A C2A C1A 120.8(3) . . ?
C3B C2B C1B 116.8(4) . . ?
C3B C2B C7B 118.3(4) . . ?
C7B C2B C1B 124.8(5) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A C2A 118.7(4) . . ?
C4A C3A H3A 120.6 . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B C2B 118.6(5) . . ?
C4B C3B H3B 120.7 . . ?
C4C C3C H3C 120.8 . . ?
C8C C3C H3C 120.8 . . ?
C8C C3C C4C 118.4(4) . . ?
N5A C4A C3A 124.2(4) . . ?
N5A C4A H4A 117.9 . . ?
C3A C4A H4A 117.9 . . ?
N5B C4B C3B 124.8(5) . . ?
N5B C4B H4B 117.6 . . ?
C3B C4B H4B 117.6 . . ?
N5C C4C C3C 123.6(5) . . ?
N5C C4C H4C 118.2 . . ?
C3C C4C H4C 118.2 . . ?
N5A C6A H6A 117.9 . . ?
N5A C6A C7A 124.3(4) . . ?
C7A C6A H6A 117.9 . . ?
N5B C6B H6B 117.7 . . ?
N5B C6B C7B 124.6(5) . . ?
C7B C6B H6B 117.7 . . ?
N5C C6C H6C 118.1 . . ?
N5C C6C C7C 123.8(4) . . ?
C7C C6C H6C 118.1 . . ?
C2A C7A C6A 118.6(4) . . ?
C2A C7A H7A 120.7 . . ?
C6A C7A H7A 120.7 . . ?
C2B C7B H7B 121.3 . . ?
C6B C7B C2B 117.5(5) . . ?
C6B C7B H7B 121.3 . . ?
C6C C7C H7C 120.8 . . ?
C8C C7C C6C 118.4(4) . . ?
C8C C7C H7C 120.8 . . ?
C3C C8C C1C 122.6(4) . . ?
C3C C8C C7C 118.7(4) . . ?
C7C C8C C1C 118.7(4) . . ?
C21 N1 C11 110.1(3) . . ?
C31 N1 C11 107.1(3) . . ?
C31 N1 C21 110.9(3) . . ?
C31 N1 C41 110.5(3) . . ?
C41 N1 C11 111.6(3) . . ?
C41 N1 C21 106.6(3) . . ?
N1 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
N1 C11 C12 115.2(3) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.4(4) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 111.9(4) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C21 H21A 108.5 . . ?
N1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 N1 115.2(4) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.5(4) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.4(6) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C31 H31A 108.4 . . ?
N1 C31 H31B 108.4 . . ?
N1 C31 C32 115.7(4) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 111.9(5) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C32 C33 C34 112.6(6) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C41 H41A 108.6 . . ?
N1 C41 H41B 108.6 . . ?
N1 C41 C42 114.6(3) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.0(4) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C42 C43 C44 112.3(4) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
Mo1 O1A C1A O2A -9.0(6) . . . . ?
Mo1 O1A C1A C2A 170.1(2) . . . . ?
Mo2 O1B C1B O2B -2.2(11) . . . . ?
Mo2 O1B C1B C2B 173.5(3) . . . . ?
Mo3 O1C C1C O2C 6.3(6) . . . . ?
Mo3 O1C C1C C8C -173.5(2) . . . . ?
O1A C1A C2A C3A 1.9(5) . . . . ?
O1A C1A C2A C7A -179.3(4) . . . . ?
O1B C1B C2B C3B 24.5(7) . . . . ?
O1B C1B C2B C7B -154.9(5) . . . . ?
O1C C1C C8C C3C -1.3(6) . . . . ?
O1C C1C C8C C7C 177.0(4) . . . . ?
O2A C1A C2A C3A -178.9(4) . . . . ?
O2A C1A C2A C7A -0.1(6) . . . . ?
O2B C1B C2B C3B -159.1(6) . . . . ?
O2B C1B C2B C7B 21.6(8) . . . . ?
O2C C1C C8C C3C 178.8(4) . . . . ?
O2C C1C C8C C7C -2.9(6) . . . . ?
N5A C6A C7A C2A 0.3(7) . . . . ?
N5B C6B C7B C2B 1.7(10) . . . . ?
N5C C6C C7C C8C -0.5(7) . . . . ?
C1A C2A C3A C4A 179.3(4) . . . . ?
C1A C2A C7A C6A -179.3(4) . . . . ?
C1B C2B C3B C4B 179.7(5) . . . . ?
C1B C2B C7B C6B 179.8(5) . . . . ?
C2A C3A C4A N5A -0.3(7) . . . . ?
C2B C3B C4B N5B -0.8(9) . . . . ?
C3A C2A C7A C6A -0.4(6) . . . . ?
C3B C2B C7B C6B 0.4(7) . . . . ?
C4A N5A C6A C7A -0.2(7) . . . . ?
C4B N5B C6B C7B -3.2(10) . . . . ?
C4C N5C C6C C7C -0.9(7) . . . . ?
C4C C3C C8C C1C 176.9(4) . . . . ?
C4C C3C C8C C7C -1.4(6) . . . . ?
C6A N5A C4A C3A 0.2(7) . . . . ?
C6B N5B C4B C3B 2.7(10) . . . . ?
C6C N5C C4C C3C 1.1(7) . . . . ?
C6C C7C C8C C1C -176.7(4) . . . . ?
C6C C7C C8C C3C 1.7(6) . . . . ?
C7A C2A C3A C4A 0.4(6) . . . . ?
C7B C2B C3B C4B -0.9(7) . . . . ?
C8C C3C C4C N5C 0.0(7) . . . . ?
N1 C11 C12 C13 170.6(4) . . . . ?
N1 C21 C22 C23 -160.0(5) . . . . ?
N1 C31 C32 C33 -174.8(5) . . . . ?
N1 C41 C42 C43 -163.5(4) . . . . ?
C11 N1 C21 C22 -52.7(5) . . . . ?
C11 N1 C31 C32 -179.7(4) . . . . ?
C11 N1 C41 C42 64.3(4) . . . . ?
C11 C12 C13 C14 166.7(4) . . . . ?
C21 N1 C11 C12 -65.7(5) . . . . ?
C21 N1 C31 C32 60.1(5) . . . . ?
C21 N1 C41 C42 -175.4(3) . . . . ?
C21 C22 C23 C24 -56.2(8) . . . . ?
C31 N1 C11 C12 173.6(4) . . . . ?
C31 N1 C21 C22 65.7(5) . . . . ?
C31 N1 C41 C42 -54.8(4) . . . . ?
C31 C32 C33 C34 -177.2(5) . . . . ?
C41 N1 C11 C12 52.5(5) . . . . ?
C41 N1 C21 C22 -174.0(4) . . . . ?
C41 N1 C31 C32 -57.9(5) . . . . ?
C41 C42 C43 C44 -179.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zndtolp
_database_code_depnum_ccdc_archive 'CCDC 1843802'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 N4 Zn'
_chemical_formula_sum            'C34 H24 N4 Zn'
_chemical_formula_weight         553.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.9605(15)
_cell_length_b                   9.7595(11)
_cell_length_c                   8.5421(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.363(6)
_cell_angle_gamma                90
_cell_volume                     1245.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.857
_cell_measurement_theta_min      3.173
_shelx_estimated_absorpt_T_max   0.95
_shelx_estimated_absorpt_T_min   0.607
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12363
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.045
_diffrn_reflns_theta_min         4.093
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2352
_reflns_number_total             2980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0052(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+8.0074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1751
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.885(3)
 0.115(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 N2, C6, C5, C4, N1, C1, C2, C3, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C15(H15), C16(H16)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.500000 0.500000 0.000000 0.0164(2) Uani 1 2 d S T P . .
N1 N 0.3654(3) 0.4702(4) -0.0061(5) 0.0188(9) Uani 1 1 d . U . . .
N2 N 0.5134(3) 0.4273(5) 0.2204(4) 0.0179(8) Uani 1 1 d . U . . .
C1 C 0.3034(3) 0.4951(7) -0.1269(5) 0.0211(10) Uani 1 1 d . U . . .
C2 C 0.2157(4) 0.4583(7) -0.0812(6) 0.0265(12) Uani 1 1 d . U . . .
H2 H 0.161340 0.465260 -0.143833 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2253(3) 0.4117(7) 0.0681(6) 0.0280(12) Uani 1 1 d . U . . .
H3 H 0.178632 0.381025 0.130387 0.034 Uiso 1 1 calc R . . . .
C4 C 0.3193(3) 0.4172(6) 0.1150(6) 0.0222(10) Uani 1 1 d . U . . .
C5 C 0.3572(3) 0.3737(6) 0.2585(6) 0.0209(10) Uani 1 1 d . U . . .
H5 H 0.317072 0.338412 0.330744 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4471(3) 0.3759(6) 0.3083(6) 0.0190(9) Uani 1 1 d . U . . .
C7 C 0.4817(3) 0.3293(6) 0.4600(5) 0.0205(10) Uani 1 1 d . U . . .
H7 H 0.447986 0.292683 0.541052 0.025 Uiso 1 1 calc R . . . .
C8 C 0.5721(4) 0.3479(6) 0.4651(6) 0.0223(10) Uani 1 1 d . U . . .
H8 H 0.613661 0.326286 0.549917 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5926(3) 0.4073(6) 0.3156(5) 0.0178(9) Uani 1 1 d . U . . .
C10 C 0.6781(3) 0.4474(6) 0.2739(6) 0.0214(10) Uani 1 1 d . U . . .
C11 C 0.7544(3) 0.4336(7) 0.3928(6) 0.0246(12) Uani 1 1 d . . . . .
C12 C 0.7831(4) 0.3084(7) 0.4547(6) 0.0320(14) Uani 1 1 d . . . . .
H12 H 0.753631 0.226594 0.420359 0.038 Uiso 1 1 calc R . . . .
C13 C 0.8544(4) 0.3014(8) 0.5661(7) 0.0354(15) Uani 1 1 d . . . . .
H13 H 0.873684 0.214429 0.604798 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8983(4) 0.4192(9) 0.6225(7) 0.0382(17) Uani 1 1 d . . . . .
C15 C 0.8709(4) 0.5447(7) 0.5593(6) 0.0292(13) Uani 1 1 d . . . . .
H15 H 0.900876 0.626410 0.592511 0.035 Uiso 1 1 calc R . . . .
C16 C 0.7992(4) 0.5508(7) 0.4468(6) 0.0305(13) Uani 1 1 d . . . . .
H16 H 0.780571 0.637440 0.406052 0.037 Uiso 1 1 calc R . . . .
C17 C 0.9737(4) 0.4110(10) 0.7501(8) 0.051(2) Uani 1 1 d . . . . .
H17A H 1.014658 0.488321 0.739273 0.077 Uiso 1 1 calc GR . . . .
H17B H 1.006391 0.324838 0.739855 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.948365 0.414746 0.853287 0.077 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Zn1 N1 2.032(4) 3_665 ?
Zn1 N1 2.032(4) . ?
Zn1 N2 2.011(4) . ?
Zn1 N2 2.011(4) 3_665 ?
N1 C1 1.369(6) . ?
N1 C4 1.378(6) . ?
N2 C6 1.374(6) . ?
N2 C9 1.411(6) . ?
C1 C2 1.436(7) . ?
C1 C10 1.418(7) 3_665 ?
C2 H2 0.9500 . ?
C2 C3 1.354(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.441(7) . ?
C4 C5 1.386(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(7) . ?
C6 C7 1.441(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.451(7) . ?
C9 C10 1.403(7) . ?
C10 C11 1.488(7) . ?
C11 C12 1.390(9) . ?
C11 C16 1.390(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(10) . ?
C14 C15 1.391(10) . ?
C14 C17 1.523(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 Zn1 N1 180.0 3_665 . ?
N2 Zn1 N1 91.03(16) . . ?
N2 Zn1 N1 91.03(16) 3_665 3_665 ?
N2 Zn1 N1 88.97(16) . 3_665 ?
N2 Zn1 N1 88.97(16) 3_665 . ?
N2 Zn1 N2 180.0 . 3_665 ?
C1 N1 Zn1 128.4(3) . . ?
C1 N1 C4 106.6(4) . . ?
C4 N1 Zn1 125.0(3) . . ?
C6 N2 Zn1 127.2(3) . . ?
C6 N2 C9 104.1(4) . . ?
C9 N2 Zn1 128.6(3) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 C10 125.4(4) . 3_665 ?
C10 C1 C2 124.7(4) 3_665 . ?
C1 C2 H2 126.5 . . ?
C3 C2 C1 107.1(5) . . ?
C3 C2 H2 126.5 . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.3(5) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C3 109.2(4) . . ?
N1 C4 C5 125.6(5) . . ?
C5 C4 C3 125.2(5) . . ?
C4 C5 H5 116.4 . . ?
C4 C5 C6 127.2(5) . . ?
C6 C5 H5 116.4 . . ?
N2 C6 C5 123.8(4) . . ?
N2 C6 C7 112.0(4) . . ?
C5 C6 C7 124.2(5) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.9(4) . . ?
C8 C7 H7 126.6 . . ?
C7 C8 H8 126.7 . . ?
C7 C8 C9 106.6(4) . . ?
C9 C8 H8 126.7 . . ?
N2 C9 C8 110.5(4) . . ?
C10 C9 N2 124.2(4) . . ?
C10 C9 C8 125.3(4) . . ?
C1 C10 C11 117.3(4) 3_665 . ?
C9 C10 C1 124.3(4) . 3_665 ?
C9 C10 C11 118.4(4) . . ?
C12 C11 C10 123.1(5) . . ?
C12 C11 C16 117.7(5) . . ?
C16 C11 C10 119.2(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(7) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C17 121.2(7) . . ?
C15 C14 C13 117.9(5) . . ?
C15 C14 C17 120.8(7) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 121.9(6) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
Zn1 N1 C1 C2 179.5(4) . . . . ?
Zn1 N1 C1 C10 -2.2(9) . . . 3_665 ?
Zn1 N1 C4 C3 179.8(4) . . . . ?
Zn1 N1 C4 C5 -1.2(8) . . . . ?
Zn1 N2 C6 C5 -3.8(8) . . . . ?
Zn1 N2 C6 C7 178.3(3) . . . . ?
Zn1 N2 C9 C8 -177.9(4) . . . . ?
Zn1 N2 C9 C10 5.6(8) . . . . ?
N1 C1 C2 C3 0.3(7) . . . . ?
N1 C4 C5 C6 0.6(10) . . . . ?
N2 C6 C7 C8 -2.0(6) . . . . ?
N2 C9 C10 C1 -4.2(9) . . . 3_665 ?
N2 C9 C10 C11 173.5(5) . . . . ?
C1 N1 C4 C3 -1.1(6) . . . . ?
C1 N1 C4 C5 177.9(6) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C1 C10 C11 C12 -119.1(6) 3_665 . . . ?
C1 C10 C11 C16 61.4(7) 3_665 . . . ?
C2 C3 C4 N1 1.3(7) . . . . ?
C2 C3 C4 C5 -177.7(6) . . . . ?
C3 C4 C5 C6 179.4(6) . . . . ?
C4 N1 C1 C2 0.5(6) . . . . ?
C4 N1 C1 C10 178.7(6) . . . 3_665 ?
C4 C5 C6 N2 2.1(10) . . . . ?
C4 C5 C6 C7 179.7(6) . . . . ?
C5 C6 C7 C8 -179.9(5) . . . . ?
C6 N2 C9 C8 -2.3(6) . . . . ?
C6 N2 C9 C10 -178.8(5) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C7 C8 C9 N2 1.2(6) . . . . ?
C7 C8 C9 C10 177.6(5) . . . . ?
C8 C9 C10 C1 179.8(6) . . . 3_665 ?
C8 C9 C10 C11 -2.4(9) . . . . ?
C9 N2 C6 C5 -179.5(5) . . . . ?
C9 N2 C6 C7 2.6(6) . . . . ?
C9 C10 C11 C12 63.0(8) . . . . ?
C9 C10 C11 C16 -116.4(6) . . . . ?
C10 C1 C2 C3 -177.9(6) 3_665 . . . ?
C10 C11 C12 C13 -179.6(5) . . . . ?
C10 C11 C16 C15 179.5(5) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C12 C11 C16 C15 0.1(8) . . . . ?
C12 C13 C14 C15 -2.4(9) . . . . ?
C12 C13 C14 C17 177.2(6) . . . . ?
C13 C14 C15 C16 2.2(8) . . . . ?
C14 C15 C16 C11 -1.1(8) . . . . ?
C16 C11 C12 C13 -0.2(8) . . . . ?
C17 C14 C15 C16 -177.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.885(3)
2 0.115(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CP2
_database_code_depnum_ccdc_archive 'CCDC 1843800'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C104 H72 I8 Mo6 N14 O12 Zn2, 4(C H2 Cl2), 2(C16 H36 N)'
_chemical_formula_sum            'C140 H152 Cl8 I8 Mo6 N16 O12 Zn2'
_chemical_formula_weight         4255.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   11.9029(7)
_cell_length_b                   21.0461(13)
_cell_length_c                   29.4339(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.286(3)
_cell_angle_gamma                90
_cell_volume                     7371.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.605
_cell_measurement_theta_min      2.950
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.412
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66689
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         4.082
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13166
_reflns_number_total             16876
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.137
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         16876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+25.6363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C61(H61A,H61B),
 C62(H62A,H62B), C63(H63A,H63B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C22(H22), C23(H23), C24(H24),
 C25(H25), C32(H32), C33(H33), C34(H34), C35(H35), C102(H102), C103(H103),
 C105(H105), C107(H107), C108(H108), C112(H112), C113(H113), C116(H116),
 C117(H117), C119(H119), C120(H120), C122(H122), C124(H124), C125(H125),
 C129(H129), C130(H130), C133(H133), C134(H134)
2.c Idealised Me refined as rotating group:
 C115(H11A,H11B,H11C), C132(H13A,H13B,H13C), C44(H44A,H44B,H44C), C54(H54A,
 H54B,H54C), C64(H64A,H64B,H64C), C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.88233(2) 0.61671(2) 0.56364(2) 0.01926(6) Uani 1 1 d . . . . .
I2 I 0.73294(2) 0.45842(2) 0.52570(2) 0.01983(6) Uani 1 1 d . . . . .
I3 I 1.00483(2) 0.36163(2) 0.56052(2) 0.02128(6) Uani 1 1 d . . . . .
I4 I 0.84400(2) 0.48026(2) 0.40284(2) 0.01956(6) Uani 1 1 d . . . . .
Mo1 Mo 0.86899(3) 0.54652(2) 0.48386(2) 0.01500(7) Uani 1 1 d . . . . .
Mo2 Mo 1.07125(3) 0.57586(2) 0.51797(2) 0.01488(7) Uani 1 1 d . . . . .
Mo3 Mo 0.94724(3) 0.48941(2) 0.55944(2) 0.01496(7) Uani 1 1 d . . . . .
Zn1 Zn 0.36242(4) 0.84067(2) 0.37420(2) 0.01736(10) Uani 1 1 d . . . . .
O11 O 0.7298(2) 0.60665(14) 0.46670(10) 0.0226(6) Uani 1 1 d . . . . .
O12 O 0.5886(3) 0.54454(15) 0.44157(15) 0.0429(10) Uani 1 1 d . . . . .
O21 O 1.1551(2) 0.66178(13) 0.53354(10) 0.0227(6) Uani 1 1 d . . . . .
O22 O 1.1019(3) 0.68832(16) 0.60366(11) 0.0319(8) Uani 1 1 d . . . . .
O31 O 0.8782(2) 0.47721(14) 0.62427(10) 0.0233(6) Uani 1 1 d . . . . .
O32 O 0.9991(3) 0.43982(18) 0.67771(12) 0.0395(9) Uani 1 1 d . . . . .
N11 N 0.4425(3) 0.76299(16) 0.40998(11) 0.0185(7) Uani 1 1 d . . . . .
N12 N 0.4191(3) 0.80933(16) 0.31151(12) 0.0196(7) Uani 1 1 d . . . . .
N13 N 0.2066(3) 0.80179(16) 0.35835(12) 0.0193(7) Uani 1 1 d . . . . .
N14 N 0.2822(3) 0.89713(16) 0.42120(12) 0.0203(7) Uani 1 1 d . . . . .
N15 N 0.4935(3) 0.90559(16) 0.37384(12) 0.0192(7) Uani 1 1 d . . . . .
N21 N 1.3495(3) 0.86859(18) 0.55719(14) 0.0323(9) Uani 1 1 d . . . . .
N31 N 0.6153(4) 0.4272(2) 0.74670(16) 0.0440(12) Uani 1 1 d . . . . .
C11 C 0.5661(3) 0.65617(19) 0.43707(14) 0.0200(9) Uani 1 1 d . . . . .
C12 C 0.4611(3) 0.6502(2) 0.41659(15) 0.0218(9) Uani 1 1 d . . . . .
H12 H 0.4299 0.6093 0.4112 0.026 Uiso 1 1 calc R . . . .
C13 C 0.4017(3) 0.7037(2) 0.40407(15) 0.0221(9) Uani 1 1 d . . . . .
H13 H 0.3288 0.6987 0.3907 0.027 Uiso 1 1 calc R . . . .
C14 C 0.5442(3) 0.7683(2) 0.42986(15) 0.0217(9) Uani 1 1 d . . . . .
H14 H 0.5743 0.8097 0.4343 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6078(4) 0.7172(2) 0.44427(15) 0.0232(9) Uani 1 1 d . . . . .
H15 H 0.6789 0.7234 0.4589 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6318(4) 0.59641(19) 0.44949(15) 0.0235(9) Uani 1 1 d . . . . .
C21 C 1.2236(3) 0.7572(2) 0.56390(15) 0.0218(9) Uani 1 1 d . . . . .
C22 C 1.2870(4) 0.7693(2) 0.52609(16) 0.0257(9) Uani 1 1 d . . . . .
H22 H 1.2885 0.7400 0.5016 0.031 Uiso 1 1 calc R . . . .
C23 C 1.3480(4) 0.8247(2) 0.52464(16) 0.0278(10) Uani 1 1 d . . . . .
H23 H 1.3920 0.8322 0.4986 0.033 Uiso 1 1 calc R . . . .
C24 C 1.2858(4) 0.8564(2) 0.59337(18) 0.0351(12) Uani 1 1 d . . . . .
H24 H 1.2835 0.8875 0.6167 0.042 Uiso 1 1 calc R . . . .
C25 C 1.2242(4) 0.8023(2) 0.59861(17) 0.0329(11) Uani 1 1 d . . . . .
H25 H 1.1826 0.7955 0.6254 0.039 Uiso 1 1 calc R . . . .
C26 C 1.1531(4) 0.6976(2) 0.56829(16) 0.0251(9) Uani 1 1 d . . . . .
C31 C 0.8043(4) 0.4444(2) 0.69289(15) 0.0265(10) Uani 1 1 d . . . . .
C32 C 0.6977(4) 0.4418(2) 0.67384(18) 0.0343(11) Uani 1 1 d . . . . .
H32 H 0.6864 0.4464 0.6420 0.041 Uiso 1 1 calc R . . . .
C33 C 0.6066(5) 0.4322(3) 0.7020(2) 0.0449(14) Uani 1 1 d . . . . .
H33 H 0.5338 0.4291 0.6882 0.054 Uiso 1 1 calc R . . . .
C34 C 0.7179(6) 0.4306(2) 0.76488(18) 0.0439(15) Uani 1 1 d . . . . .
H34 H 0.7261 0.4276 0.7970 0.053 Uiso 1 1 calc R . . . .
C35 C 0.8144(5) 0.4385(2) 0.73964(17) 0.0362(12) Uani 1 1 d . . . . .
H35 H 0.8862 0.4398 0.7543 0.043 Uiso 1 1 calc R . . . .
C36 C 0.9052(4) 0.4540(2) 0.66315(16) 0.0265(10) Uani 1 1 d . . . . .
C101 C 0.5244(3) 0.8181(2) 0.29452(14) 0.0206(9) Uani 1 1 d . . . . .
C102 C 0.5430(4) 0.7727(2) 0.25839(15) 0.0241(9) Uani 1 1 d . . . . .
H102 H 0.6091 0.7686 0.2411 0.029 Uiso 1 1 calc R . . . .
C103 C 0.4490(4) 0.7372(2) 0.25384(15) 0.0259(10) Uani 1 1 d . . . . .
H103 H 0.4364 0.7035 0.2329 0.031 Uiso 1 1 calc R . . . .
C104 C 0.3705(4) 0.7606(2) 0.28710(14) 0.0213(9) Uani 1 1 d . . . . .
C105 C 0.2622(4) 0.7377(2) 0.29275(14) 0.0220(9) Uani 1 1 d . . . . .
H105 H 0.2381 0.7050 0.2726 0.026 Uiso 1 1 calc R . . . .
C106 C 0.1849(4) 0.75756(19) 0.32479(14) 0.0205(9) Uani 1 1 d . . . . .
C107 C 0.0724(4) 0.7335(2) 0.32848(15) 0.0227(9) Uani 1 1 d . . . . .
H107 H 0.0371 0.7026 0.3095 0.027 Uiso 1 1 calc R . . . .
C108 C 0.0266(4) 0.7638(2) 0.36430(15) 0.0223(9) Uani 1 1 d . . . . .
H108 H -0.0475 0.7582 0.3749 0.027 Uiso 1 1 calc R . . . .
C109 C 0.1107(3) 0.80585(19) 0.38334(14) 0.0199(9) Uani 1 1 d . . . . .
C110 C 0.0969(3) 0.8439(2) 0.42190(14) 0.0208(9) Uani 1 1 d . . . . .
C111 C -0.0110(4) 0.8403(2) 0.44704(15) 0.0229(9) Uani 1 1 d . . . . .
C112 C -0.1080(4) 0.8702(2) 0.43159(15) 0.0228(9) Uani 1 1 d . . . . .
H112 H -0.1086 0.8909 0.4029 0.027 Uiso 1 1 calc R . . . .
C113 C -0.2042(4) 0.8706(2) 0.45714(16) 0.0256(10) Uani 1 1 d . . . . .
H113 H -0.2695 0.8917 0.4458 0.031 Uiso 1 1 calc R . . . .
C114 C -0.2066(4) 0.8406(2) 0.49909(17) 0.0297(10) Uani 1 1 d . . . . .
C115 C -0.3107(4) 0.8432(3) 0.52770(18) 0.0388(13) Uani 1 1 d . . . . .
H11A H -0.3680 0.8694 0.5124 0.058 Uiso 1 1 calc GR . . . .
H11B H -0.2915 0.8617 0.5574 0.058 Uiso 1 1 calc GR . . . .
H11C H -0.3399 0.8001 0.5318 0.058 Uiso 1 1 calc GR . . . .
C116 C -0.1112(5) 0.8092(3) 0.51410(18) 0.0407(13) Uani 1 1 d . . . . .
H116 H -0.1116 0.7873 0.5424 0.049 Uiso 1 1 calc R . . . .
C117 C -0.0147(4) 0.8089(2) 0.48848(17) 0.0354(12) Uani 1 1 d . . . . .
H117 H 0.0500 0.7869 0.4995 0.042 Uiso 1 1 calc R . . . .
C118 C 0.1768(4) 0.8878(2) 0.43837(15) 0.0233(9) Uani 1 1 d . . . . .
C119 C 0.1583(4) 0.9328(2) 0.47476(16) 0.0285(10) Uani 1 1 d . . . . .
H119 H 0.0931 0.9361 0.4926 0.034 Uiso 1 1 calc R . . . .
C120 C 0.2514(4) 0.9692(2) 0.47839(16) 0.0291(10) Uani 1 1 d . . . . .
H120 H 0.2635 1.0032 0.4992 0.035 Uiso 1 1 calc R . . . .
C121 C 0.3290(4) 0.9471(2) 0.44510(15) 0.0237(9) Uani 1 1 d . . . . .
C122 C 0.4349(4) 0.9727(2) 0.43774(15) 0.0242(9) Uani 1 1 d . . . . .
H122 H 0.4583 1.0062 0.4574 0.029 Uiso 1 1 calc R . . . .
C123 C 0.5100(3) 0.95419(19) 0.40457(15) 0.0206(9) Uani 1 1 d . . . . .
C124 C 0.6143(4) 0.9858(2) 0.39594(16) 0.0257(10) Uani 1 1 d . . . . .
H124 H 0.6451 1.0207 0.4125 0.031 Uiso 1 1 calc R . . . .
C125 C 0.6606(4) 0.9565(2) 0.35980(15) 0.0236(9) Uani 1 1 d . . . . .
H125 H 0.7296 0.9672 0.3461 0.028 Uiso 1 1 calc R . . . .
C126 C 0.5851(3) 0.90593(19) 0.34611(14) 0.0198(8) Uani 1 1 d . . . . .
C127 C 0.6016(3) 0.86454(19) 0.30933(14) 0.0195(8) Uani 1 1 d . . . . .
C128 C 0.7054(4) 0.8725(2) 0.28215(15) 0.0231(9) Uani 1 1 d . . . . .
C129 C 0.8116(4) 0.8612(2) 0.30118(16) 0.0280(10) Uani 1 1 d . . . . .
H129 H 0.8186 0.8474 0.3319 0.034 Uiso 1 1 calc R . . . .
C130 C 0.9078(4) 0.8697(2) 0.27571(16) 0.0284(10) Uani 1 1 d . . . . .
H130 H 0.9797 0.8624 0.2894 0.034 Uiso 1 1 calc R . . . .
C131 C 0.8998(4) 0.8888(2) 0.23054(16) 0.0267(10) Uani 1 1 d . . . . .
C132 C 1.0027(4) 0.8999(3) 0.20300(18) 0.0347(11) Uani 1 1 d . . . . .
H13A H 1.0221 0.9452 0.2038 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.9877 0.8868 0.1715 0.052 Uiso 1 1 calc GR . . . .
H13C H 1.0654 0.8750 0.2158 0.052 Uiso 1 1 calc GR . . . .
C133 C 0.7937(4) 0.8988(2) 0.21124(16) 0.0256(10) Uani 1 1 d . . . . .
H133 H 0.7867 0.9106 0.1802 0.031 Uiso 1 1 calc R . . . .
C134 C 0.6976(4) 0.8917(2) 0.23678(15) 0.0241(9) Uani 1 1 d . . . . .
H134 H 0.6260 0.9000 0.2232 0.029 Uiso 1 1 calc R . . . .
Cl1S Cl 1.03632(13) 0.82842(7) 0.70261(5) 0.0506(4) Uani 1 1 d . . . . .
Cl2S Cl 0.85544(16) 0.75834(9) 0.65753(8) 0.0809(6) Uani 1 1 d . . . . .
C1S C 0.9839(5) 0.7543(3) 0.6867(2) 0.0519(16) Uani 1 1 d . . . . .
H1SA H 1.0392 0.7329 0.6673 0.062 Uiso 1 1 calc R . . . .
H1SB H 0.9751 0.7280 0.7143 0.062 Uiso 1 1 calc R . . . .
Cl3S Cl 0.58785(13) 0.58300(11) 0.61895(5) 0.0706(6) Uani 1 1 d . . . . .
Cl4S Cl 0.44984(18) 0.64925(8) 0.55171(6) 0.0737(6) Uani 1 1 d . . . . .
C2S C 0.5372(6) 0.5866(3) 0.5627(2) 0.0512(15) Uani 1 1 d . . . . .
H2SA H 0.6019 0.5893 0.5423 0.061 Uiso 1 1 calc R . . . .
H2SB H 0.4964 0.5467 0.5555 0.061 Uiso 1 1 calc R . . . .
N41 N 1.2894(3) 1.02666(17) 0.28984(13) 0.0234(8) Uani 1 1 d . . . . .
C41 C 1.2058(4) 0.9940(2) 0.32043(16) 0.0274(10) Uani 1 1 d . . . . .
H41A H 1.1490 0.9724 0.3009 0.033 Uiso 1 1 calc R . . . .
H41B H 1.2463 0.9608 0.3380 0.033 Uiso 1 1 calc R . . . .
C42 C 1.1445(4) 1.0361(2) 0.35355(17) 0.0297(10) Uani 1 1 d . . . . .
H42A H 1.1275 1.0775 0.3390 0.036 Uiso 1 1 calc R . . . .
H42B H 1.1934 1.0440 0.3806 0.036 Uiso 1 1 calc R . . . .
C43 C 1.0356(4) 1.0048(2) 0.36810(18) 0.0341(11) Uani 1 1 d . . . . .
H43A H 0.9843 1.0005 0.3413 0.041 Uiso 1 1 calc R . . . .
H43B H 1.0522 0.9616 0.3798 0.041 Uiso 1 1 calc R . . . .
C44 C 0.9774(5) 1.0429(3) 0.4047(2) 0.0452(14) Uani 1 1 d . . . . .
H44A H 0.9635 1.0862 0.3937 0.068 Uiso 1 1 calc GR . . . .
H44B H 1.0254 1.0443 0.4321 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.9057 1.0227 0.4117 0.068 Uiso 1 1 calc GR . . . .
C51 C 1.3806(4) 1.0613(2) 0.31783(16) 0.0281(10) Uani 1 1 d . . . . .
H51A H 1.3952 1.0364 0.3459 0.034 Uiso 1 1 calc R . . . .
H51B H 1.4505 1.0607 0.3002 0.034 Uiso 1 1 calc R . . . .
C52 C 1.3586(4) 1.1293(2) 0.33165(17) 0.0314(11) Uani 1 1 d . . . . .
H52A H 1.2905 1.1315 0.3503 0.038 Uiso 1 1 calc R . . . .
H52B H 1.3464 1.1560 0.3043 0.038 Uiso 1 1 calc R . . . .
C53 C 1.4603(4) 1.1532(2) 0.35900(18) 0.0366(12) Uani 1 1 d . . . . .
H53A H 1.5289 1.1459 0.3414 0.044 Uiso 1 1 calc R . . . .
H53B H 1.4675 1.1284 0.3875 0.044 Uiso 1 1 calc R . . . .
C54 C 1.4518(5) 1.2237(3) 0.37059(18) 0.0435(14) Uani 1 1 d . . . . .
H54A H 1.4510 1.2487 0.3425 0.065 Uiso 1 1 calc GR . . . .
H54B H 1.5166 1.2361 0.3897 0.065 Uiso 1 1 calc GR . . . .
H54C H 1.3824 1.2315 0.3870 0.065 Uiso 1 1 calc GR . . . .
C61 C 1.3529(4) 0.9760(2) 0.26366(16) 0.0276(10) Uani 1 1 d . . . . .
H61A H 1.4061 0.9978 0.2435 0.033 Uiso 1 1 calc R . . . .
H61B H 1.3981 0.9508 0.2858 0.033 Uiso 1 1 calc R . . . .
C62 C 1.2831(4) 0.9306(2) 0.23507(17) 0.0294(10) Uani 1 1 d . . . . .
H62A H 1.2260 0.9544 0.2170 0.035 Uiso 1 1 calc R . . . .
H62B H 1.2437 0.9003 0.2550 0.035 Uiso 1 1 calc R . . . .
C63 C 1.3601(4) 0.8943(2) 0.20336(17) 0.0332(11) Uani 1 1 d . . . . .
H63A H 1.3927 0.9246 0.1815 0.040 Uiso 1 1 calc R . . . .
H63B H 1.4228 0.8755 0.2215 0.040 Uiso 1 1 calc R . . . .
C64 C 1.2996(5) 0.8420(3) 0.17730(19) 0.0402(13) Uani 1 1 d . . . . .
H64A H 1.3522 0.8210 0.1570 0.060 Uiso 1 1 calc GR . . . .
H64B H 1.2373 0.8603 0.1593 0.060 Uiso 1 1 calc GR . . . .
H64C H 1.2702 0.8109 0.1987 0.060 Uiso 1 1 calc GR . . . .
C71 C 1.2253(4) 1.0708(2) 0.25756(15) 0.0247(9) Uani 1 1 d . . . . .
H71A H 1.1620 1.0467 0.2436 0.030 Uiso 1 1 calc R . . . .
H71B H 1.1926 1.1056 0.2756 0.030 Uiso 1 1 calc R . . . .
C72 C 1.2926(4) 1.1002(2) 0.21979(15) 0.0251(9) Uani 1 1 d . . . . .
H72A H 1.3055 1.0683 0.1957 0.030 Uiso 1 1 calc R . . . .
H72B H 1.3666 1.1146 0.2319 0.030 Uiso 1 1 calc R . . . .
C73 C 1.2271(4) 1.1567(2) 0.19999(16) 0.0290(10) Uani 1 1 d . . . . .
H73A H 1.1490 1.1433 0.1927 0.035 Uiso 1 1 calc R . . . .
H73B H 1.2241 1.1909 0.2231 0.035 Uiso 1 1 calc R . . . .
C74 C 1.2801(4) 1.1826(2) 0.15727(17) 0.0341(11) Uani 1 1 d . . . . .
H74A H 1.2758 1.1504 0.1332 0.051 Uiso 1 1 calc GR . . . .
H74B H 1.3590 1.1932 0.1638 0.051 Uiso 1 1 calc GR . . . .
H74C H 1.2397 1.2209 0.1472 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1 2.7757(5) . ?
I1 Mo2 2.7819(4) . ?
I1 Mo3 2.7919(4) . ?
I2 Mo1 2.7688(4) . ?
I2 Mo2 2.7819(4) 3_766 ?
I2 Mo3 2.7937(5) . ?
I3 Mo1 2.7904(4) 3_766 ?
I3 Mo2 2.7919(5) 3_766 ?
I3 Mo3 2.7752(4) . ?
I4 Mo1 2.7728(5) . ?
I4 Mo2 2.7820(5) 3_766 ?
I4 Mo3 2.7730(5) 3_766 ?
Mo1 I3 2.7904(4) 3_766 ?
Mo1 Mo2 2.6729(5) 3_766 ?
Mo1 Mo2 2.6602(5) . ?
Mo1 Mo3 2.6774(5) . ?
Mo1 Mo3 2.6658(5) 3_766 ?
Mo1 O11 2.136(3) . ?
Mo2 I2 2.7820(4) 3_766 ?
Mo2 I3 2.7918(5) 3_766 ?
Mo2 I4 2.7820(5) 3_766 ?
Mo2 Mo1 2.6730(5) 3_766 ?
Mo2 Mo3 2.6570(5) . ?
Mo2 Mo3 2.6655(5) 3_766 ?
Mo2 O21 2.111(3) . ?
Mo3 I4 2.7731(5) 3_766 ?
Mo3 Mo1 2.6658(5) 3_766 ?
Mo3 Mo2 2.6654(5) 3_766 ?
Mo3 O31 2.110(3) . ?
Zn1 N11 2.155(3) . ?
Zn1 N12 2.086(3) . ?
Zn1 N13 2.070(3) . ?
Zn1 N14 2.073(3) . ?
Zn1 N15 2.074(3) . ?
O11 C16 1.280(5) . ?
O12 C16 1.227(5) . ?
O21 C26 1.271(5) . ?
O22 C26 1.234(5) . ?
O31 C36 1.279(5) . ?
O32 C36 1.225(6) . ?
N11 C13 1.348(5) . ?
N11 C14 1.338(5) . ?
N12 C101 1.372(5) . ?
N12 C104 1.373(5) . ?
N13 C106 1.378(5) . ?
N13 C109 1.375(5) . ?
N14 C118 1.377(5) . ?
N14 C121 1.376(6) . ?
N15 C123 1.377(5) . ?
N15 C126 1.377(5) . ?
N21 C23 1.330(6) . ?
N21 C24 1.346(6) . ?
N31 C33 1.323(7) . ?
N31 C34 1.323(8) . ?
C11 C12 1.381(6) . ?
C11 C15 1.391(6) . ?
C11 C16 1.522(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C21 C22 1.383(6) . ?
C21 C25 1.395(6) . ?
C21 C26 1.516(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.365(7) . ?
C25 H25 0.9500 . ?
C31 C32 1.377(7) . ?
C31 C35 1.384(7) . ?
C31 C36 1.516(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.392(7) . ?
C35 H35 0.9500 . ?
C101 C102 1.451(6) . ?
C101 C127 1.404(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.349(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.454(6) . ?
C104 C105 1.389(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.396(6) . ?
C106 C107 1.438(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.356(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.440(6) . ?
C109 C110 1.402(6) . ?
C110 C111 1.498(6) . ?
C110 C118 1.404(6) . ?
C111 C112 1.384(6) . ?
C111 C117 1.388(6) . ?
C112 H112 0.9500 . ?
C112 C113 1.384(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.387(7) . ?
C114 C115 1.515(6) . ?
C114 C116 1.378(7) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H116 0.9500 . ?
C116 C117 1.388(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.451(6) . ?
C119 H119 0.9500 . ?
C119 C120 1.349(7) . ?
C120 H120 0.9500 . ?
C120 C121 1.439(6) . ?
C121 C122 1.392(6) . ?
C122 H122 0.9500 . ?
C122 C123 1.394(6) . ?
C123 C124 1.435(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.358(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.444(6) . ?
C126 C127 1.406(6) . ?
C127 C128 1.496(6) . ?
C128 C129 1.392(6) . ?
C128 C134 1.396(6) . ?
C129 H129 0.9500 . ?
C129 C130 1.395(6) . ?
C130 H130 0.9500 . ?
C130 C131 1.390(6) . ?
C131 C132 1.502(6) . ?
C131 C133 1.389(6) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H133 0.9500 . ?
C133 C134 1.391(6) . ?
C134 H134 0.9500 . ?
Cl1S C1S 1.740(6) . ?
Cl2S C1S 1.740(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.751(6) . ?
Cl4S C2S 1.705(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
N41 C41 1.521(5) . ?
N41 C51 1.532(6) . ?
N41 C61 1.525(5) . ?
N41 C71 1.522(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.516(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.525(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.511(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.523(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.526(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.515(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.517(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.531(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.521(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?

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 I1 Mo2 57.195(11) . . ?
Mo1 I1 Mo3 57.486(11) . . ?
Mo2 I1 Mo3 56.940(11) . . ?
Mo1 I2 Mo2 57.571(11) . 3_766 ?
Mo1 I2 Mo3 57.541(11) . . ?
Mo2 I2 Mo3 57.116(12) 3_766 . ?
Mo1 I3 Mo2 56.918(12) 3_766 3_766 ?
Mo3 I3 Mo1 57.237(11) . 3_766 ?
Mo3 I3 Mo2 57.211(11) . 3_766 ?
Mo1 I4 Mo2 57.525(12) . 3_766 ?
Mo1 I4 Mo3 57.461(11) . 3_766 ?
Mo3 I4 Mo2 57.151(11) 3_766 3_766 ?
I1 Mo1 I3 90.359(13) . 3_766 ?
I2 Mo1 I1 90.178(13) . . ?
I2 Mo1 I3 176.756(16) . 3_766 ?
I2 Mo1 I4 89.607(13) . . ?
I4 Mo1 I1 176.596(16) . . ?
I4 Mo1 I3 89.667(13) . 3_766 ?
Mo2 Mo1 I1 121.312(16) 3_766 . ?
Mo2 Mo1 I1 61.519(12) . . ?
Mo2 Mo1 I2 121.398(16) . . ?
Mo2 Mo1 I2 61.460(12) 3_766 . ?
Mo2 Mo1 I3 61.568(12) . 3_766 ?
Mo2 Mo1 I3 120.779(15) 3_766 3_766 ?
Mo2 Mo1 I4 121.332(15) . . ?
Mo2 Mo1 I4 61.410(12) 3_766 . ?
Mo2 Mo1 Mo2 89.556(14) . 3_766 ?
Mo2 Mo1 Mo3 59.761(13) 3_766 . ?
Mo2 Mo1 Mo3 60.063(13) . 3_766 ?
Mo2 Mo1 Mo3 59.708(13) . . ?
Mo3 Mo1 I1 121.570(16) 3_766 . ?
Mo3 Mo1 I1 61.561(12) . . ?
Mo3 Mo1 I2 121.134(15) 3_766 . ?
Mo3 Mo1 I2 61.697(12) . . ?
Mo3 Mo1 I3 121.274(16) . 3_766 ?
Mo3 Mo1 I3 61.092(12) 3_766 3_766 ?
Mo3 Mo1 I4 61.274(12) 3_766 . ?
Mo3 Mo1 I4 121.160(15) . . ?
Mo3 Mo1 Mo2 59.695(12) 3_766 3_766 ?
Mo3 Mo1 Mo3 89.776(15) 3_766 . ?
O11 Mo1 I1 85.07(8) . . ?
O11 Mo1 I2 92.51(8) . . ?
O11 Mo1 I3 84.35(8) . 3_766 ?
O11 Mo1 I4 91.54(8) . . ?
O11 Mo1 Mo2 129.95(8) . . ?
O11 Mo1 Mo2 140.48(8) . 3_766 ?
O11 Mo1 Mo3 135.72(8) . . ?
O11 Mo1 Mo3 134.04(8) . 3_766 ?
I1 Mo2 I2 176.483(16) . 3_766 ?
I1 Mo2 I3 90.203(13) . 3_766 ?
I1 Mo2 I4 90.470(13) . 3_766 ?
I2 Mo2 I3 89.963(13) 3_766 3_766 ?
I4 Mo2 I2 89.155(13) 3_766 3_766 ?
I4 Mo2 I3 176.503(16) 3_766 3_766 ?
Mo1 Mo2 I1 61.286(12) . . ?
Mo1 Mo2 I1 121.733(15) 3_766 . ?
Mo1 Mo2 I2 121.732(16) . 3_766 ?
Mo1 Mo2 I2 60.969(11) 3_766 3_766 ?
Mo1 Mo2 I3 121.257(16) 3_766 3_766 ?
Mo1 Mo2 I3 61.514(12) . 3_766 ?
Mo1 Mo2 I4 121.716(15) . 3_766 ?
Mo1 Mo2 I4 61.062(12) 3_766 3_766 ?
Mo1 Mo2 Mo1 90.445(14) . 3_766 ?
Mo1 Mo2 Mo3 60.074(13) . 3_766 ?
Mo3 Mo2 I1 61.720(12) . . ?
Mo3 Mo2 I1 121.348(16) 3_766 . ?
Mo3 Mo2 I2 61.663(12) 3_766 3_766 ?
Mo3 Mo2 I2 120.968(15) . 3_766 ?
Mo3 Mo2 I3 121.979(16) . 3_766 ?
Mo3 Mo2 I3 61.076(12) 3_766 3_766 ?
Mo3 Mo2 I4 121.256(15) 3_766 3_766 ?
Mo3 Mo2 I4 61.256(12) . 3_766 ?
Mo3 Mo2 Mo1 60.468(13) . . ?
Mo3 Mo2 Mo1 60.205(13) 3_766 3_766 ?
Mo3 Mo2 Mo1 60.020(12) . 3_766 ?
Mo3 Mo2 Mo3 90.219(14) . 3_766 ?
O21 Mo2 I1 90.77(8) . . ?
O21 Mo2 I2 85.74(8) . 3_766 ?
O21 Mo2 I3 85.35(8) . 3_766 ?
O21 Mo2 I4 91.21(9) . 3_766 ?
O21 Mo2 Mo1 134.85(8) . 3_766 ?
O21 Mo2 Mo1 134.43(8) . . ?
O21 Mo2 Mo3 138.73(8) . . ?
O21 Mo2 Mo3 131.05(8) . 3_766 ?
I1 Mo3 I2 89.335(13) . . ?
I3 Mo3 I1 176.308(15) . . ?
I3 Mo3 I2 90.067(13) . . ?
I4 Mo3 I1 90.447(13) 3_766 . ?
I4 Mo3 I2 177.230(15) 3_766 . ?
I4 Mo3 I3 89.975(13) 3_766 . ?
Mo1 Mo3 I1 121.620(15) 3_766 . ?
Mo1 Mo3 I1 60.953(12) . . ?
Mo1 Mo3 I2 121.078(16) 3_766 . ?
Mo1 Mo3 I2 60.762(12) . . ?
Mo1 Mo3 I3 61.670(11) 3_766 . ?
Mo1 Mo3 I3 121.722(16) . . ?
Mo1 Mo3 I4 61.263(12) 3_766 3_766 ?
Mo1 Mo3 I4 121.410(15) . 3_766 ?
Mo1 Mo3 Mo1 90.227(14) 3_766 . ?
Mo2 Mo3 I1 61.340(12) . . ?
Mo2 Mo3 I1 120.979(16) 3_766 . ?
Mo2 Mo3 I2 120.578(16) . . ?
Mo2 Mo3 I2 61.218(12) 3_766 . ?
Mo2 Mo3 I3 121.948(15) . . ?
Mo2 Mo3 I3 61.711(12) 3_766 . ?
Mo2 Mo3 I4 121.122(15) 3_766 3_766 ?
Mo2 Mo3 I4 61.594(12) . 3_766 ?
Mo2 Mo3 Mo1 60.287(12) . 3_766 ?
Mo2 Mo3 Mo1 59.865(13) 3_766 3_766 ?
Mo2 Mo3 Mo1 60.035(13) 3_766 . ?
Mo2 Mo3 Mo1 59.824(13) . . ?
Mo2 Mo3 Mo2 89.781(14) . 3_766 ?
O31 Mo3 I1 87.88(8) . . ?
O31 Mo3 I2 85.52(8) . . ?
O31 Mo3 I3 88.45(8) . . ?
O31 Mo3 I4 91.71(8) . 3_766 ?
O31 Mo3 Mo1 132.11(8) . . ?
O31 Mo3 Mo1 137.59(8) . 3_766 ?
O31 Mo3 Mo2 136.93(8) . . ?
O31 Mo3 Mo2 133.15(8) . 3_766 ?
N12 Zn1 N11 92.54(13) . . ?
N13 Zn1 N11 101.20(13) . . ?
N13 Zn1 N12 88.94(13) . . ?
N13 Zn1 N14 87.31(14) . . ?
N13 Zn1 N15 158.31(14) . . ?
N14 Zn1 N11 108.30(13) . . ?
N14 Zn1 N12 159.16(14) . . ?
N14 Zn1 N15 89.08(13) . . ?
N15 Zn1 N11 100.24(13) . . ?
N15 Zn1 N12 86.87(13) . . ?
C16 O11 Mo1 133.6(3) . . ?
C26 O21 Mo2 131.7(3) . . ?
C36 O31 Mo3 139.5(3) . . ?
C13 N11 Zn1 119.0(3) . . ?
C14 N11 Zn1 122.4(3) . . ?
C14 N11 C13 117.0(4) . . ?
C101 N12 Zn1 126.6(3) . . ?
C101 N12 C104 106.7(3) . . ?
C104 N12 Zn1 123.9(3) . . ?
C106 N13 Zn1 125.5(3) . . ?
C109 N13 Zn1 127.3(3) . . ?
C109 N13 C106 106.3(3) . . ?
C118 N14 Zn1 126.9(3) . . ?
C121 N14 Zn1 126.3(3) . . ?
C121 N14 C118 106.5(3) . . ?
C123 N15 Zn1 125.6(3) . . ?
C123 N15 C126 106.4(3) . . ?
C126 N15 Zn1 127.8(3) . . ?
C23 N21 C24 116.1(4) . . ?
C33 N31 C34 116.7(5) . . ?
C12 C11 C15 117.8(4) . . ?
C12 C11 C16 119.0(4) . . ?
C15 C11 C16 123.1(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
N11 C13 C12 122.8(4) . . ?
N11 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N11 C14 H14 118.1 . . ?
N11 C14 C15 123.7(4) . . ?
C15 C14 H14 118.1 . . ?
C11 C15 H15 120.6 . . ?
C14 C15 C11 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
O11 C16 C11 114.5(4) . . ?
O12 C16 O11 126.8(4) . . ?
O12 C16 C11 118.6(4) . . ?
C22 C21 C25 118.0(4) . . ?
C22 C21 C26 122.3(4) . . ?
C25 C21 C26 119.6(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
N21 C23 C22 124.4(4) . . ?
N21 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
N21 C24 H24 117.9 . . ?
N21 C24 C25 124.2(5) . . ?
C25 C24 H24 117.9 . . ?
C21 C25 H25 120.7 . . ?
C24 C25 C21 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
O21 C26 C21 113.7(4) . . ?
O22 C26 O21 127.1(4) . . ?
O22 C26 C21 119.2(4) . . ?
C32 C31 C35 117.4(4) . . ?
C32 C31 C36 120.4(4) . . ?
C35 C31 C36 122.3(5) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(5) . . ?
C33 C32 H32 120.5 . . ?
N31 C33 C32 123.9(6) . . ?
N31 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
N31 C34 H34 118.1 . . ?
N31 C34 C35 123.7(5) . . ?
C35 C34 H34 118.1 . . ?
C31 C35 C34 119.2(5) . . ?
C31 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
O31 C36 C31 112.4(4) . . ?
O32 C36 O31 128.0(4) . . ?
O32 C36 C31 119.7(4) . . ?
N12 C101 C102 109.5(4) . . ?
N12 C101 C127 125.3(4) . . ?
C127 C101 C102 125.2(4) . . ?
C101 C102 H102 126.4 . . ?
C103 C102 C101 107.3(4) . . ?
C103 C102 H102 126.4 . . ?
C102 C103 H103 126.5 . . ?
C102 C103 C104 106.9(4) . . ?
C104 C103 H103 126.5 . . ?
N12 C104 C103 109.6(4) . . ?
N12 C104 C105 125.3(4) . . ?
C105 C104 C103 125.1(4) . . ?
C104 C105 H105 116.4 . . ?
C104 C105 C106 127.2(4) . . ?
C106 C105 H105 116.4 . . ?
N13 C106 C105 124.8(4) . . ?
N13 C106 C107 110.1(4) . . ?
C105 C106 C107 125.1(4) . . ?
C106 C107 H107 126.7 . . ?
C108 C107 C106 106.6(4) . . ?
C108 C107 H107 126.7 . . ?
C107 C108 H108 126.2 . . ?
C107 C108 C109 107.6(4) . . ?
C109 C108 H108 126.2 . . ?
N13 C109 C108 109.4(4) . . ?
N13 C109 C110 125.6(4) . . ?
C110 C109 C108 125.0(4) . . ?
C109 C110 C111 119.2(4) . . ?
C109 C110 C118 124.4(4) . . ?
C118 C110 C111 116.4(4) . . ?
C112 C111 C110 122.2(4) . . ?
C112 C111 C117 117.5(4) . . ?
C117 C111 C110 120.2(4) . . ?
C111 C112 H112 119.4 . . ?
C113 C112 C111 121.2(4) . . ?
C113 C112 H112 119.4 . . ?
C112 C113 H113 119.5 . . ?
C112 C113 C114 121.0(4) . . ?
C114 C113 H113 119.5 . . ?
C113 C114 C115 120.8(4) . . ?
C116 C114 C113 118.1(4) . . ?
C116 C114 C115 121.1(5) . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H116 119.6 . . ?
C114 C116 C117 120.9(5) . . ?
C117 C116 H116 119.6 . . ?
C111 C117 H117 119.4 . . ?
C116 C117 C111 121.3(5) . . ?
C116 C117 H117 119.4 . . ?
N14 C118 C110 125.7(4) . . ?
N14 C118 C119 109.4(4) . . ?
C110 C118 C119 124.9(4) . . ?
C118 C119 H119 126.5 . . ?
C120 C119 C118 106.9(4) . . ?
C120 C119 H119 126.5 . . ?
C119 C120 H120 126.2 . . ?
C119 C120 C121 107.5(4) . . ?
C121 C120 H120 126.2 . . ?
N14 C121 C120 109.7(4) . . ?
N14 C121 C122 125.0(4) . . ?
C122 C121 C120 125.3(4) . . ?
C121 C122 H122 116.6 . . ?
C121 C122 C123 126.8(4) . . ?
C123 C122 H122 116.6 . . ?
N15 C123 C122 125.6(4) . . ?
N15 C123 C124 109.8(4) . . ?
C122 C123 C124 124.5(4) . . ?
C123 C124 H124 126.4 . . ?
C125 C124 C123 107.2(4) . . ?
C125 C124 H124 126.4 . . ?
C124 C125 H125 126.5 . . ?
C124 C125 C126 107.0(4) . . ?
C126 C125 H125 126.5 . . ?
N15 C126 C125 109.5(4) . . ?
N15 C126 C127 125.4(4) . . ?
C127 C126 C125 125.1(4) . . ?
C101 C127 C126 124.6(4) . . ?
C101 C127 C128 117.0(4) . . ?
C126 C127 C128 118.2(4) . . ?
C129 C128 C127 121.2(4) . . ?
C129 C128 C134 118.3(4) . . ?
C134 C128 C127 120.4(4) . . ?
C128 C129 H129 119.6 . . ?
C128 C129 C130 120.7(4) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 H130 119.6 . . ?
C131 C130 C129 120.8(4) . . ?
C131 C130 H130 119.6 . . ?
C130 C131 C132 121.5(4) . . ?
C133 C131 C130 118.5(4) . . ?
C133 C131 C132 120.0(4) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H133 119.5 . . ?
C131 C133 C134 120.9(4) . . ?
C134 C133 H133 119.5 . . ?
C128 C134 H134 119.7 . . ?
C133 C134 C128 120.7(4) . . ?
C133 C134 H134 119.7 . . ?
Cl1S C1S H1SA 108.9 . . ?
Cl1S C1S H1SB 108.9 . . ?
Cl2S C1S Cl1S 113.3(3) . . ?
Cl2S C1S H1SA 108.9 . . ?
Cl2S C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.7 . . ?
Cl3S C2S H2SA 108.7 . . ?
Cl3S C2S H2SB 108.7 . . ?
Cl4S C2S Cl3S 114.1(4) . . ?
Cl4S C2S H2SA 108.7 . . ?
Cl4S C2S H2SB 108.7 . . ?
H2SA C2S H2SB 107.6 . . ?
C41 N41 C51 111.2(3) . . ?
C41 N41 C61 108.8(3) . . ?
C41 N41 C71 108.6(3) . . ?
C61 N41 C51 104.6(3) . . ?
C71 N41 C51 112.6(3) . . ?
C71 N41 C61 111.0(3) . . ?
N41 C41 H41A 108.1 . . ?
N41 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C42 C41 N41 116.6(4) . . ?
C42 C41 H41A 108.1 . . ?
C42 C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 C43 110.7(4) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112.0(4) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N41 C51 H51A 107.8 . . ?
N41 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C52 C51 N41 118.1(4) . . ?
C52 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C51 C52 C53 108.3(4) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C52 C53 C54 112.5(5) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N41 C61 H61A 108.1 . . ?
N41 C61 H61B 108.1 . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 N41 116.9(4) . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
C61 C62 C63 109.1(4) . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
C62 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 C62 112.8(4) . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N41 C71 H71A 108.3 . . ?
N41 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N41 116.1(3) . . ?
C72 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C71 C72 H72A 109.9 . . ?
C71 C72 H72B 109.9 . . ?
C71 C72 C73 108.8(3) . . ?
H72A C72 H72B 108.3 . . ?
C73 C72 H72A 109.9 . . ?
C73 C72 H72B 109.9 . . ?
C72 C73 H73A 109.2 . . ?
C72 C73 H73B 109.2 . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 C72 112.1(4) . . ?
C74 C73 H73A 109.2 . . ?
C74 C73 H73B 109.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_mo3                 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         62 Note  
RESPONSE: Closed by beam stop
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp6_sq
_database_code_depnum_ccdc_archive 'CCDC 1843801'
_audit_update_record             
;
2018-12-17 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
;
C240 H168 I8 Mo6 N30 O12 Zn6, 2(C34 H26 N4 O Zn), 2(C16 H36 N), 4(C H2 Cl2), 4(C6 H14).
;
_chemical_formula_sum            'C368 H356 Cl8 I8 Mo6 N40 O14 Zn8'
_chemical_formula_weight         7960.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.2530(10)
_cell_length_b                   20.5959(11)
_cell_length_c                   21.6995(10)
_cell_angle_alpha                103.620(2)
_cell_angle_beta                 107.057(3)
_cell_angle_gamma                98.424(2)
_cell_volume                     8180.5(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.714
_cell_measurement_theta_min      2.684
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4008
_exptl_crystal_recrystallization_method 'CH2Cl2/hexane, ambient temperature'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.1867
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62272
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         4.085
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11676
_reflns_number_total             28666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.758
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1932
_refine_ls_number_reflns         28666
_refine_ls_number_restraints     1402
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0717
_refine_ls_restrained_S_all      0.921
_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)+(0.1179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2503
_refine_special_details          
'Disordered hexane molecules were not modeled and the disordered density was taken into account using the SQUEEZE/PLATON procedure. The unit cell was found to contain a void of 790A$3! holding 229 electrons which correspond to four hexane molecules.,SQUEEZE'
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H31A(0.788) H31B(0.788) H31C(0.788) H12(0.059) H13(0.065)
 H14(0.067) H15(0.063) H22(0.067) H23(0.067) H24(0.07) H25(0.062) H32(0.098)
 H33(0.099) H34(0.089) H35(0.073) H102(0.089) H103(0.089) H105(0.089)
 H107(0.105) H108(0.095) H112(0.107) H113(0.135) H11A(0.133) H11B(0.133)
 H11C(0.133) H116(0.101) H117(0.097) H119(0.072) H120(0.072) H122(0.071)
 H124(0.081) H125(0.08) H129(0.094) H130(0.109) H13A(0.207) H13B(0.207)
 H13C(0.207) H133(0.112) H134(0.101) H202(0.081) H203(0.077) H205(0.08)
 H207(0.088) H208(0.089) H212(0.167) H213(0.19) H21A(0.216) H21B(0.216)
 H21C(0.216) H216(0.26) H217(0.207) H219(0.132) H220(0.139) H222(0.108)
 H224(0.113) H225(0.106) H229(0.113) H230(0.134) H23A(0.286) H23B(0.286)
 H23C(0.286) H233(0.177) H234(0.147) H302(0.099) H303(0.102) H305(0.107)
 H307(0.151) H308(0.164) H317(0.52) H316(0.781) H313(0.293) H312(0.244)
 H319(0.228) H320(0.216) H322(0.119) H324(0.098) H325(0.095) H329(0.092)
 H330(0.094) H33A(0.162) H33B(0.162) H33C(0.162) H333(0.094) H334(0.089)
 H41A(0.07) H41B(0.07) H402(0.099) H403(0.089) H405(0.087) H407(0.078)
 H408(0.07) H412(0.074) H413(0.069) H41C(0.104) H41D(0.104) H41E(0.104)
 H416(0.07) H417(0.068) H419(0.063) H420(0.064) H422(0.064) H424(0.071)
 H425(0.074) H429(0.122) H430(0.135) H43A(0.185) H43B(0.185) H43C(0.185)
 H433(0.1) H434(0.103) H1SA(0.085) H1SB(0.085) H2SA(0.187) H2SB(0.187)
 H51A(0.097) H51B(0.097) H52A(0.114) H52B(0.114) H53A(0.091) H53B(0.091)
 H54A(0.162) H54B(0.162) H54C(0.162) H61A(0.092) H61B(0.092) H62A(0.129)
 H62B(0.129) H63A(0.137) H63B(0.137) H64A(0.37) H64B(0.37) H64C(0.37)
 H71A(0.09) H71B(0.09) H72A(0.091) H72B(0.091) H73A(0.089) H73B(0.089)
 H74A(0.139) H74B(0.139) H74C(0.139) H81A(0.101) H81B(0.101) H82A(0.09)
 H82B(0.09) H83A(0.108) H83B(0.108) H84A(0.162) H84B(0.162) H84C(0.162)
 Fixed X: H31A(1.044) H31B(1.0847) H31C(1.078) H12(0.2419) H13(0.142)
 H14(0.0921) H15(0.1938) H22(0.6917) H23(0.7324) H24(0.7099) H25(0.6705)
 H32(0.5988) H33(0.6539) H34(0.4962) H35(0.4371) H102(0.0568) H103(-0.0274)
 H105(-0.0994) H107(-0.1596) H108(-0.1522) H112(-0.1696) H113(-0.1961) H11A(-
 0.1675) H11B(-0.0882) H11C(-0.1506) H116(-0.0341) H117(-0.0046) H119(-0.0151)
 H120(0.0572) H122(0.1023) H124(0.1584) H125(0.1656) H129(0.2287) H130(0.299)
 H13A(0.3127) H13B(0.2457) H13C(0.2695) H133(0.1243) H134(0.0516) H202(0.7154)
 H203(0.6043) H205(0.5652) H207(0.5139) H208(0.561) H212(0.7263) H213(0.6974)
 H21A(0.5648) H21B(0.5724) H21C(0.6367) H216(0.5731) H217(0.5968) H219(0.8116)
 H220(0.9218) H222(0.9663) H224(1.0138) H225(0.9672) H229(0.8468) H230(0.8748)
 H23A(0.8779) H23B(0.958) H23C(0.903) H233(0.8933) H234(0.8553) H302(0.5189)
 H303(0.6241) H305(0.7303) H307(0.8354) H308(0.8783) H317(0.8162) H316(0.9183)
 H313(1.0363) H312(0.9342) H319(0.7949) H320(0.6897) H322(0.5754) H324(0.4657)
 H325(0.4189) H329(0.4605) H330(0.3611) H33A(0.2227) H33B(0.2487) H33C(0.2732)
 H333(0.3086) H334(0.4046) H402(0.3331) H403(0.4536) H405(0.523) H407(0.5955)
 H408(0.5649) H412(0.5258) H413(0.5768) H41C(0.5876) H41D(0.5575) H41E(0.5089)
 H416(0.4466) H417(0.3982) H419(0.3211) H420(0.1975) H422(0.1302) H424(0.0589)
 H425(0.0908) H429(0.1835) H430(0.1114) H43A(0.0409) H43B(0.0514) H43C(0.1063)
 H433(0.1379) H434(0.2022) H1SA(0.3576) H1SB(0.2835) H2SA(0.3625) H2SB(0.3964)
 H51A(0.225) H51B(0.1503) H52A(0.2805) H52B(0.2049) H53A(0.2877) H53B(0.2061)
 H54A(0.2319) H54B(0.3134) H54C(0.2796) H61A(0.1937) H61B(0.1559) H62A(0.0502)
 H62B(0.0883) H63A(0.1018) H63B(0.021) H64A(0.0159) H64B(0.0872) H64C(0.0151)
 H71A(0.2859) H71B(0.2893) H72A(0.2354) H72B(0.2322) H73A(0.3587) H73B(0.3624)
 H74A(0.3824) H74B(0.3042) H74C(0.3147) H81A(0.1312) H81B(0.0925) H82A(0.1529)
 H82B(0.2111) H83A(0.1332) H83B(0.067) H84A(0.0965) H84B(0.1728) H84C(0.1025)
 Fixed Y: H31A(0.913) H31B(0.988) H31C(0.929) H12(0.3496) H13(0.2869)
 H14(0.4557) H15(0.5226) H22(0.4169) H23(0.4642) H24(0.6459) H25(0.6039)
 H32(0.8002) H33(0.9152) H34(0.9601) H35(0.8464) H102(0.0875) H103(0.1262)
 H105(0.2217) H107(0.334) H108(0.4344) H112(0.4938) H113(0.6001) H11A(0.712)
 H11B(0.7448) H11C(0.7216) H116(0.6579) H117(0.5532) H119(0.532) H120(0.4836)
 H122(0.3698) H124(0.2625) H125(0.1661) H129(0.1788) H130(0.0991) H13A(-0.0143)
 H13B(-0.0763) H13C(-0.056) H133(-0.0547) H134(0.0232) H202(0.3488)
 H203(0.3847) H205(0.4993) H207(0.6112) H208(0.728) H212(0.8657) H213(0.9666)
 H21A(1.0016) H21B(0.9926) H21C(1.0385) H216(0.884) H217(0.7806) H219(0.8555)
 H220(0.8159) H222(0.7079) H224(0.5967) H225(0.478) H229(0.3803) H230(0.2751)
 H23A(0.1589) H23B(0.1988) H23C(0.1767) H233(0.2694) H234(0.3731) H302(1.1383)
 H303(1.1066) H305(1.0566) H307(1.0018) H308(0.983) H317(0.9014) H316(0.8723)
 H313(1.0583) H312(1.0874) H319(1.0193) H320(1.0432) H322(1.076) H324(1.1186)
 H325(1.1342) H329(1.2365) H330(1.2689) H33A(1.1902) H33B(1.1739) H33C(1.2497)
 H333(1.0897) H334(1.0552) H402(0.9697) H403(0.9572) H405(0.8557) H407(0.7634)
 H408(0.6428) H412(0.5804) H413(0.4894) H41C(0.3747) H41D(0.3385) H41E(0.327)
 H416(0.3752) H417(0.4674) H419(0.4718) H420(0.4809) H422(0.5763) H424(0.6723)
 H425(0.7913) H429(0.8991) H430(0.9825) H43A(1.0459) H43B(1.0623) H43C(1.105)
 H433(1.0119) H434(0.9241) H1SA(0.3546) H1SB(0.3134) H2SA(0.7307) H2SB(0.8092)
 H51A(0.6538) H51B(0.6715) H52A(0.7742) H52B(0.7848) H53A(0.703) H53B(0.6957)
 H54A(0.8101) H54B(0.8182) H54C(0.7677) H61A(0.808) H61B(0.7768) H62A(0.7285)
 H62B(0.761) H63A(0.8737) H63B(0.8359) H64A(0.7718) H64B(0.8264) H64C(0.8511)
 H71A(0.6829) H71B(0.7633) H72A(0.6754) H72B(0.7546) H73A(0.7877) H73B(0.7087)
 H74A(0.7599) H74B(0.7735) H74C(0.6965) H81A(0.6559) H81B(0.6389) H82A(0.5577)
 H82B(0.5845) H83A(0.5408) H83B(0.5275) H84A(0.4315) H84B(0.4493) H84C(0.4243)
 Fixed Z: H31A(0.4778) H31B(0.489) H31C(0.4252) H12(0.0378) H13(0.0481)
 H14(0.1254) H15(0.1212) H22(0.3117) H23(0.4285) H24(0.4092) H25(0.2923)
 H32(0.094) H33(0.1354) H34(0.1902) H35(0.1549) H102(-0.0439) H103(-0.1276)
 H105(-0.1166) H107(-0.1154) H108(-0.0277) H112(0.1347) H113(0.1396)
 H11A(0.0811) H11B(0.1328) H11C(0.1599) H116(0.0818) H117(0.0777) H119(0.2374)
 H120(0.3234) H122(0.3174) H124(0.3156) H125(0.2263) H129(0.1344) H130(0.126)
 H13A(0.0886) H13B(0.0431) H13C(0.1236) H133(0.0424) H134(0.0498) H202(0.545)
 H203(0.5487) H205(0.5564) H207(0.553) H208(0.5522) H212(0.6414) H213(0.6347)
 H21A(0.5624) H21B(0.4897) H21C(0.5561) H216(0.4497) H217(0.4547) H219(0.5411)
 H220(0.5456) H222(0.5496) H224(0.5501) H225(0.5458) H229(0.4422) H230(0.4192)
 H23A(0.509) H23B(0.5257) H23C(0.4503) H233(0.6091) H234(0.626) H302(0.0191)
 H303(-0.0046) H305(0.0569) H307(0.1125) H308(0.2255) H317(0.3432) H316(0.403)
 H313(0.4244) H312(0.3645) H319(0.442) H320(0.4632) H322(0.3936) H324(0.3333)
 H325(0.2217) H329(0.1711) H330(0.1075) H33A(0.0059) H33B(-0.0578) H33C(-
 0.0062) H333(-0.0364) H334(0.0243) H402(0.2772) H403(0.2916) H405(0.3063)
 H407(0.3266) H408(0.3258) H412(0.3991) H413(0.414) H41C(0.374) H41D(0.2943)
 H41E(0.3389) H416(0.2274) H417(0.2128) H419(0.2944) H420(0.2701) H422(0.2482)
 H424(0.2388) H425(0.2428) H429(0.3591) H430(0.3566) H43A(0.3011) H43B(0.2356)
 H43C(0.309) H433(0.191) H434(0.1845) H1SA(0.3086) H1SB(0.3075) H2SA(0.4001)
 H2SB(0.4083) H51A(-0.1306) H51B(-0.1332) H52A(-0.0731) H52B(-0.0689) H53A(-
 0.0064) H53B(-0.0127) H54A(0.0535) H54B(0.0592) H54C(0.0936) H61A(-0.1672)
 H61B(-0.2467) H62A(-0.2302) H62B(-0.1504) H63A(-0.1722) H63B(-0.1845) H64A(-
 0.3046) H64B(-0.2912) H64C(-0.2952) H71A(-0.1967) H71B(-0.1752) H72A(-0.3118)
 H72B(-0.2923) H73A(-0.2484) H73B(-0.2666) H74A(-0.3488) H74B(-0.366) H74C(-
 0.3819) H81A(-0.2992) H81B(-0.2486) H82A(-0.2278) H82B(-0.2581) H83A(-0.3663)
 H83B(-0.3416) H84A(-0.3138) H84B(-0.3214) H84C(-0.3869)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.48294(5) 0.58034(4) 0.14815(4) 0.0397(2) Uani 1 1 d . . . . .
I2 I 0.64516(4) 0.43312(4) 0.03164(4) 0.0395(2) Uani 1 1 d . . . . .
I3 I 0.64761(4) 0.62921(4) 0.09365(5) 0.0433(2) Uani 1 1 d . . . . .
I4 I 0.51824(5) 0.61528(5) -0.08665(4) 0.0433(2) Uani 1 1 d . . . . .
Mo1 Mo 0.42154(6) 0.47738(6) 0.02674(5) 0.0315(3) Uani 1 1 d . . . . .
Mo2 Mo 0.56181(6) 0.50631(6) 0.08635(5) 0.0324(3) Uani 1 1 d . . . . .
Mo3 Mo 0.50001(6) 0.59384(5) 0.02964(5) 0.0304(3) Uani 1 1 d . . . . .
Zn11 Zn 0.01856(8) 0.30720(10) 0.09703(8) 0.0595(5) Uani 1 1 d . . . . .
Zn21 Zn 0.75851(10) 0.59773(11) 0.53608(8) 0.0701(6) Uani 1 1 d . . . . .
Zn31 Zn 0.64432(11) 1.05296(10) 0.21849(12) 0.0837(7) Uani 1 1 d . . . . .
O11 O 0.3326(4) 0.4468(4) 0.0538(4) 0.041(2) Uani 1 1 d . . . . .
O12 O 0.3054(5) 0.5456(5) 0.0953(5) 0.062(3) Uani 1 1 d . . . . .
O21 O 0.6294(5) 0.5169(4) 0.1836(4) 0.044(2) Uani 1 1 d . . . . .
O22 O 0.6552(6) 0.4160(6) 0.1887(6) 0.077(3) Uani 1 1 d . . . . .
O31 O 0.5065(4) 0.6997(4) 0.0630(4) 0.040(2) Uani 1 1 d . . . . .
O32 O 0.4203(5) 0.7170(5) 0.1044(5) 0.057(3) Uani 1 1 d . . . . .
N11 N 0.1085(6) 0.3667(7) 0.0872(5) 0.046(3) Uani 1 1 d . . . . .
N12 N 0.0055(6) 0.2164(8) 0.0249(6) 0.064(4) Uani 1 1 d . U . . .
N13 N -0.0606(6) 0.3354(8) 0.0286(6) 0.066(4) Uani 1 1 d . U . . .
N14 N 0.0060(6) 0.3811(7) 0.1714(6) 0.059(3) Uani 1 1 d . U . . .
N15 N 0.0730(6) 0.2645(7) 0.1683(6) 0.060(3) Uani 1 1 d . U . . .
N21 N 0.7221(6) 0.5594(8) 0.4286(6) 0.060(4) Uani 1 1 d . . . . .
N22 N 0.7257(7) 0.5073(8) 0.5530(5) 0.068(4) Uani 1 1 d . U . . .
N23 N 0.6725(7) 0.6308(8) 0.5507(6) 0.068(4) Uani 1 1 d . U . . .
N24 N 0.8043(8) 0.6986(8) 0.5482(6) 0.082(4) Uani 1 1 d . U . . .
N25 N 0.8553(7) 0.5733(9) 0.5492(6) 0.076(4) Uani 1 1 d . U . . .
N31 N 0.5836(7) 0.9486(7) 0.1709(7) 0.071(4) Uani 1 1 d . . . . .
N32 N 0.6174(8) 1.0885(6) 0.1363(7) 0.069(4) Uani 1 1 d . U . . .
N33 N 0.7381(8) 1.0421(7) 0.2055(10) 0.096(5) Uani 1 1 d . U . . .
N34 N 0.6888(9) 1.0496(9) 0.3164(9) 0.105(5) Uani 1 1 d . U . . .
N35 N 0.5661(8) 1.0927(7) 0.2457(8) 0.072(4) Uani 1 1 d . U . . .
C315 C 1.054(3) 0.945(4) 0.454(5) 0.53(6) Uani 1 1 d . U . . .
H31A H 1.0440 0.9130 0.4778 0.788 Uiso 1 1 d R . . . .
H31B H 1.0847 0.9880 0.4890 0.788 Uiso 1 1 d R . . . .
H31C H 1.0780 0.9290 0.4252 0.788 Uiso 1 1 d R . . . .
C11 C 0.2286(6) 0.4418(7) 0.0803(6) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.2124(7) 0.3728(8) 0.0574(7) 0.049(4) Uani 1 1 d . . . . .
H12 H 0.2419 0.3496 0.0378 0.059 Uiso 1 1 calc R . . . .
C13 C 0.1522(7) 0.3357(8) 0.0625(7) 0.054(4) Uani 1 1 d . . . . .
H13 H 0.1420 0.2869 0.0481 0.065 Uiso 1 1 calc R . . . .
C14 C 0.1235(8) 0.4335(9) 0.1079(7) 0.056(4) Uani 1 1 d . . . . .
H14 H 0.0921 0.4557 0.1254 0.067 Uiso 1 1 calc R . . . .
C15 C 0.1841(7) 0.4739(9) 0.1056(7) 0.053(4) Uani 1 1 d . . . . .
H15 H 0.1938 0.5226 0.1212 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2957(7) 0.4830(7) 0.0778(6) 0.041(3) Uani 1 1 d . . . . .
C21 C 0.6787(7) 0.5053(7) 0.2894(7) 0.046(4) Uani 1 1 d . . . . .
C22 C 0.6957(7) 0.4644(9) 0.3308(7) 0.056(4) Uani 1 1 d . . . . .
H22 H 0.6917 0.4169 0.3117 0.067 Uiso 1 1 calc R . . . .
C23 C 0.7188(7) 0.4924(9) 0.4003(8) 0.056(4) Uani 1 1 d . . . . .
H23 H 0.7324 0.4642 0.4285 0.067 Uiso 1 1 calc R . . . .
C24 C 0.7058(7) 0.5986(9) 0.3889(8) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.7099 0.6459 0.4092 0.070 Uiso 1 1 calc R . . . .
C25 C 0.6829(7) 0.5743(8) 0.3191(7) 0.051(4) Uani 1 1 d . . . . .
H25 H 0.6705 0.6039 0.2923 0.062 Uiso 1 1 calc R . . . .
C26 C 0.6533(7) 0.4760(9) 0.2148(7) 0.049(4) Uani 1 1 d . . . . .
C31 C 0.5114(7) 0.8099(7) 0.1171(6) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.5761(9) 0.8320(8) 0.1140(9) 0.082(6) Uani 1 1 d . . . . .
H32 H 0.5988 0.8002 0.0940 0.098 Uiso 1 1 calc R . . . .
C33 C 0.6093(9) 0.9012(9) 0.1401(10) 0.083(6) Uani 1 1 d . . . . .
H33 H 0.6539 0.9152 0.1354 0.099 Uiso 1 1 calc R . . . .
C34 C 0.5185(9) 0.9265(9) 0.1721(9) 0.074(5) Uani 1 1 d . . . . .
H34 H 0.4962 0.9601 0.1902 0.089 Uiso 1 1 calc R . . . .
C35 C 0.4815(8) 0.8592(8) 0.1493(8) 0.061(4) Uani 1 1 d . . . . .
H35 H 0.4371 0.8464 0.1549 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4745(8) 0.7360(7) 0.0939(6) 0.038(3) Uani 1 1 d . . . . .
C101 C 0.0436(9) 0.1697(10) 0.0318(8) 0.069(4) Uani 1 1 d . U . . .
C102 C 0.0346(9) 0.1244(9) -0.0348(8) 0.074(5) Uani 1 1 d . U . . .
H102 H 0.0568 0.0875 -0.0439 0.089 Uiso 1 1 calc R . . . .
C103 C -0.0111(9) 0.1453(9) -0.0799(8) 0.074(5) Uani 1 1 d . U . . .
H103 H -0.0274 0.1262 -0.1276 0.089 Uiso 1 1 calc R . . . .
C104 C -0.0302(9) 0.2008(10) -0.0433(8) 0.072(4) Uani 1 1 d . U . . .
C105 C -0.0744(9) 0.2398(11) -0.0694(8) 0.074(5) Uani 1 1 d . U . . .
H105 H -0.0994 0.2217 -0.1166 0.089 Uiso 1 1 calc R . . . .
C106 C -0.0889(8) 0.3010(11) -0.0392(8) 0.074(5) Uani 1 1 d . U . . .
C107 C -0.1325(9) 0.3443(12) -0.0690(9) 0.087(5) Uani 1 1 d . U . . .
H107 H -0.1596 0.3340 -0.1154 0.105 Uiso 1 1 calc R . . . .
C108 C -0.1283(8) 0.3987(12) -0.0219(8) 0.080(5) Uani 1 1 d . U . . .
H108 H -0.1522 0.4344 -0.0277 0.095 Uiso 1 1 calc R . . . .
C109 C -0.0811(8) 0.3953(10) 0.0407(8) 0.061(4) Uani 1 1 d . U . . .
C110 C -0.0634(7) 0.4439(10) 0.1027(8) 0.065(4) Uani 1 1 d . U . . .
C111 C -0.0842(8) 0.5103(10) 0.1033(7) 0.066(4) Uani 1 1 d . U . . .
C112 C -0.1411(9) 0.5269(12) 0.1234(10) 0.089(6) Uani 1 1 d . U . . .
H112 H -0.1696 0.4938 0.1347 0.107 Uiso 1 1 calc R . . . .
C113 C -0.1564(11) 0.5913(13) 0.1270(12) 0.112(7) Uani 1 1 d . U . . .
H113 H -0.1961 0.6001 0.1396 0.135 Uiso 1 1 calc R . . . .
C114 C -0.1177(9) 0.6419(12) 0.1135(9) 0.082(5) Uani 1 1 d . U . . .
C115 C -0.1322(9) 0.7108(10) 0.1226(9) 0.088(6) Uani 1 1 d . U . . .
H11A H -0.1675 0.7120 0.0811 0.133 Uiso 1 1 calc GR . . . .
H11B H -0.0882 0.7448 0.1328 0.133 Uiso 1 1 calc GR . . . .
H11C H -0.1506 0.7216 0.1599 0.133 Uiso 1 1 calc GR . . . .
C116 C -0.0619(9) 0.6247(11) 0.0935(9) 0.084(5) Uani 1 1 d . U . . .
H116 H -0.0341 0.6579 0.0818 0.101 Uiso 1 1 calc R . . . .
C117 C -0.0448(9) 0.5612(10) 0.0899(9) 0.081(5) Uani 1 1 d . U . . .
H117 H -0.0046 0.5532 0.0777 0.097 Uiso 1 1 calc R . . . .
C118 C -0.0219(7) 0.4373(9) 0.1659(7) 0.055(4) Uani 1 1 d . U . . .
C119 C -0.0027(7) 0.4888(9) 0.2294(8) 0.060(4) Uani 1 1 d . U . . .
H119 H -0.0151 0.5320 0.2374 0.072 Uiso 1 1 calc R . . . .
C120 C 0.0373(7) 0.4624(9) 0.2760(8) 0.060(4) Uani 1 1 d . U . . .
H120 H 0.0572 0.4836 0.3234 0.072 Uiso 1 1 calc R . . . .
C121 C 0.0434(7) 0.3969(9) 0.2401(7) 0.058(4) Uani 1 1 d . U . . .
C122 C 0.0826(8) 0.3552(9) 0.2696(7) 0.059(4) Uani 1 1 d . U . . .
H122 H 0.1023 0.3698 0.3174 0.071 Uiso 1 1 calc R . . . .
C123 C 0.0964(7) 0.2941(9) 0.2365(7) 0.055(4) Uani 1 1 d . U . . .
C124 C 0.1372(8) 0.2540(9) 0.2683(8) 0.067(4) Uani 1 1 d . U . . .
H124 H 0.1584 0.2625 0.3156 0.081 Uiso 1 1 calc R . . . .
C125 C 0.1409(8) 0.2012(9) 0.2199(8) 0.066(4) Uani 1 1 d . U . . .
H125 H 0.1656 0.1661 0.2263 0.080 Uiso 1 1 calc R . . . .
C126 C 0.0996(8) 0.2091(9) 0.1560(8) 0.061(4) Uani 1 1 d . U . . .
C127 C 0.0902(8) 0.1628(9) 0.0948(8) 0.064(4) Uani 1 1 d . U . . .
C128 C 0.1331(9) 0.1100(9) 0.0896(8) 0.072(4) Uani 1 1 d . U . . .
C129 C 0.2069(9) 0.1312(10) 0.1146(9) 0.078(5) Uani 1 1 d . U . . .
H129 H 0.2287 0.1788 0.1344 0.094 Uiso 1 1 calc R . . . .
C130 C 0.2488(11) 0.0842(10) 0.1109(10) 0.091(6) Uani 1 1 d . U . . .
H130 H 0.2990 0.0991 0.1260 0.109 Uiso 1 1 calc R . . . .
C131 C 0.2153(13) 0.0137(11) 0.0843(11) 0.100(6) Uani 1 1 d . U . . .
C132 C 0.2656(14) -0.0381(11) 0.0850(13) 0.138(9) Uani 1 1 d . U . . .
H13A H 0.3127 -0.0143 0.0886 0.207 Uiso 1 1 calc GR . . . .
H13B H 0.2457 -0.0763 0.0431 0.207 Uiso 1 1 calc GR . . . .
H13C H 0.2695 -0.0560 0.1236 0.207 Uiso 1 1 calc GR . . . .
C133 C 0.1454(12) -0.0070(11) 0.0615(10) 0.094(6) Uani 1 1 d . U . . .
H133 H 0.1243 -0.0547 0.0424 0.112 Uiso 1 1 calc R . . . .
C134 C 0.1017(11) 0.0392(10) 0.0645(8) 0.084(5) Uani 1 1 d . U . . .
H134 H 0.0516 0.0232 0.0498 0.101 Uiso 1 1 calc R . . . .
C201 C 0.7544(9) 0.4506(11) 0.5496(8) 0.073(5) Uani 1 1 d . U . . .
C202 C 0.7069(8) 0.3933(10) 0.5474(7) 0.067(4) Uani 1 1 d . U . . .
H202 H 0.7154 0.3488 0.5450 0.081 Uiso 1 1 calc R . . . .
C203 C 0.6463(8) 0.4129(10) 0.5493(7) 0.064(4) Uani 1 1 d . U . . .
H203 H 0.6043 0.3847 0.5487 0.077 Uiso 1 1 calc R . . . .
C204 C 0.6573(9) 0.4833(10) 0.5524(8) 0.070(4) Uani 1 1 d . U . . .
C205 C 0.6085(8) 0.5218(10) 0.5542(7) 0.066(4) Uani 1 1 d . U . . .
H205 H 0.5652 0.4993 0.5564 0.080 Uiso 1 1 calc R . . . .
C206 C 0.6129(9) 0.5884(11) 0.5533(7) 0.068(4) Uani 1 1 d . U . . .
C207 C 0.5600(9) 0.6278(10) 0.5526(8) 0.073(5) Uani 1 1 d . U . . .
H207 H 0.5139 0.6112 0.5530 0.088 Uiso 1 1 calc R . . . .
C208 C 0.5850(9) 0.6917(10) 0.5515(7) 0.075(5) Uani 1 1 d . U . . .
H208 H 0.5610 0.7280 0.5522 0.089 Uiso 1 1 calc R . . . .
C209 C 0.6549(9) 0.6936(10) 0.5491(7) 0.070(4) Uani 1 1 d . U . . .
C210 C 0.7021(10) 0.7519(11) 0.5490(8) 0.081(5) Uani 1 1 d . U . . .
C211 C 0.6767(11) 0.8153(11) 0.5468(10) 0.089(5) Uani 1 1 d . U . . .
C212 C 0.6966(15) 0.8684(14) 0.5996(12) 0.140(10) Uani 1 1 d . U . . .
H212 H 0.7263 0.8657 0.6414 0.167 Uiso 1 1 calc R . . . .
C213 C 0.6761(17) 0.9274(15) 0.5963(13) 0.158(11) Uani 1 1 d . U . . .
H213 H 0.6974 0.9666 0.6347 0.190 Uiso 1 1 calc R . . . .
C214 C 0.6276(14) 0.9341(14) 0.5423(12) 0.114(7) Uani 1 1 d . U . . .
C215 C 0.5977(15) 0.9974(14) 0.5372(12) 0.144(10) Uani 1 1 d . U . . .
H21A H 0.5648 1.0016 0.5624 0.216 Uiso 1 1 calc GR . . . .
H21B H 0.5724 0.9926 0.4897 0.216 Uiso 1 1 calc GR . . . .
H21C H 0.6367 1.0385 0.5561 0.216 Uiso 1 1 calc GR . . . .
C216 C 0.604(2) 0.8807(17) 0.4906(13) 0.217(18) Uani 1 1 d . U . . .
H216 H 0.5731 0.8840 0.4497 0.260 Uiso 1 1 calc R . . . .
C217 C 0.6218(18) 0.8204(15) 0.4916(12) 0.172(13) Uani 1 1 d . U . . .
H217 H 0.5968 0.7806 0.4547 0.207 Uiso 1 1 calc R . . . .
C218 C 0.7733(10) 0.7524(10) 0.5480(8) 0.082(5) Uani 1 1 d . U . . .
C219 C 0.8206(12) 0.8122(12) 0.5439(10) 0.110(7) Uani 1 1 d . U . . .
H219 H 0.8116 0.8555 0.5411 0.132 Uiso 1 1 calc R . . . .
C220 C 0.8793(13) 0.7891(12) 0.5452(11) 0.116(7) Uani 1 1 d . U . . .
H220 H 0.9218 0.8159 0.5456 0.139 Uiso 1 1 calc R . . . .
C221 C 0.8701(11) 0.7205(12) 0.5458(9) 0.093(6) Uani 1 1 d . U . . .
C222 C 0.9217(10) 0.6844(12) 0.5484(9) 0.090(5) Uani 1 1 d . U . . .
H222 H 0.9663 0.7079 0.5496 0.108 Uiso 1 1 calc R . . . .
C223 C 0.9154(9) 0.6182(12) 0.5493(8) 0.084(5) Uani 1 1 d . U . . .
C224 C 0.9673(9) 0.5791(12) 0.5491(9) 0.094(6) Uani 1 1 d . U . . .
H224 H 1.0138 0.5967 0.5501 0.113 Uiso 1 1 calc R . . . .
C225 C 0.9429(9) 0.5141(12) 0.5473(8) 0.088(5) Uani 1 1 d . U . . .
H225 H 0.9672 0.4780 0.5458 0.106 Uiso 1 1 calc R . . . .
C226 C 0.8688(9) 0.5112(12) 0.5480(8) 0.081(5) Uani 1 1 d . U . . .
C227 C 0.8244(9) 0.4517(11) 0.5461(8) 0.074(5) Uani 1 1 d . U . . .
C228 C 0.8449(10) 0.3879(12) 0.5362(10) 0.088(5) Uani 1 1 d . U . . .
C229 C 0.8537(9) 0.3572(12) 0.4758(10) 0.094(6) Uani 1 1 d . U . . .
H229 H 0.8468 0.3803 0.4422 0.113 Uiso 1 1 calc R . . . .
C230 C 0.8722(11) 0.2950(14) 0.4624(12) 0.112(7) Uani 1 1 d . U . . .
H230 H 0.8748 0.2751 0.4192 0.134 Uiso 1 1 calc R . . . .
C231 C 0.8873(13) 0.2601(15) 0.5124(15) 0.124(8) Uani 1 1 d . U . . .
C232 C 0.9084(16) 0.1928(15) 0.4981(18) 0.191(13) Uani 1 1 d . U . . .
H23A H 0.8779 0.1589 0.5090 0.286 Uiso 1 1 calc GR . . . .
H23B H 0.9580 0.1988 0.5257 0.286 Uiso 1 1 calc GR . . . .
H23C H 0.9030 0.1767 0.4503 0.286 Uiso 1 1 calc GR . . . .
C233 C 0.8822(16) 0.2902(15) 0.5738(14) 0.147(10) Uani 1 1 d . U . . .
H233 H 0.8933 0.2694 0.6091 0.177 Uiso 1 1 calc R . . . .
C234 C 0.8600(13) 0.3535(14) 0.5837(11) 0.122(8) Uani 1 1 d . U . . .
H234 H 0.8553 0.3731 0.6260 0.147 Uiso 1 1 calc R . . . .
C301 C 0.5589(9) 1.1115(8) 0.1116(9) 0.067(4) Uani 1 1 d . U . . .
C302 C 0.5547(10) 1.1222(9) 0.0467(9) 0.082(5) Uani 1 1 d . U . . .
H302 H 0.5189 1.1383 0.0191 0.099 Uiso 1 1 calc R . . . .
C303 C 0.6117(10) 1.1046(9) 0.0340(10) 0.085(5) Uani 1 1 d . U . . .
H303 H 0.6241 1.1066 -0.0046 0.102 Uiso 1 1 calc R . . . .
C304 C 0.6520(9) 1.0816(9) 0.0906(9) 0.073(5) Uani 1 1 d . U . . .
C305 C 0.7137(10) 1.0582(9) 0.0937(11) 0.089(5) Uani 1 1 d . U . . .
H305 H 0.7303 1.0566 0.0569 0.107 Uiso 1 1 calc R . . . .
C306 C 0.7524(11) 1.0373(10) 0.1460(14) 0.098(6) Uani 1 1 d . U . . .
C307 C 0.8149(12) 1.0102(12) 0.1469(16) 0.125(8) Uani 1 1 d . U . . .
H307 H 0.8354 1.0018 0.1125 0.151 Uiso 1 1 calc R . . . .
C308 C 0.8374(14) 0.9997(13) 0.2091(16) 0.137(9) Uani 1 1 d . U . . .
H308 H 0.8783 0.9830 0.2255 0.164 Uiso 1 1 calc R . . . .
C309 C 0.7920(12) 1.0170(13) 0.2454(17) 0.123(7) Uani 1 1 d . U . . .
C310 C 0.7981(15) 1.0184(15) 0.3116(18) 0.143(9) Uani 1 1 d . U . . .
C311 C 0.8656(11) 0.9972(16) 0.3482(15) 0.214(15) Uani 1 1 d . U . . .
C317 C 0.8609(15) 0.9333(16) 0.360(2) 0.43(5) Uani 1 1 d G U . . .
H317 H 0.8162 0.9014 0.3432 0.520 Uiso 1 1 calc R . . . .
C316 C 0.922(2) 0.9160(18) 0.395(3) 0.65(9) Uani 1 1 d G U . . .
H316 H 0.9183 0.8723 0.4030 0.781 Uiso 1 1 calc R . . . .
C314 C 0.9869(16) 0.963(2) 0.419(2) 0.45(5) Uani 1 1 d G U . . .
C313 C 0.9916(11) 1.0265(17) 0.4079(16) 0.244(19) Uani 1 1 d G U . . .
H313 H 1.0363 1.0583 0.4244 0.293 Uiso 1 1 calc R . . . .
C312 C 0.9309(14) 1.0438(12) 0.3723(14) 0.203(15) Uani 1 1 d G U . . .
H312 H 0.9342 1.0874 0.3645 0.244 Uiso 1 1 calc R . . . .
C318 C 0.7498(16) 1.0279(17) 0.3411(18) 0.157(10) Uani 1 1 d . U . . .
C319 C 0.7558(16) 1.028(2) 0.4109(18) 0.190(14) Uani 1 1 d . U . . .
H319 H 0.7949 1.0193 0.4420 0.228 Uiso 1 1 calc R . . . .
C320 C 0.6999(16) 1.0423(18) 0.4231(17) 0.180(12) Uani 1 1 d . U . . .
H320 H 0.6897 1.0432 0.4632 0.216 Uiso 1 1 calc R . . . .
C321 C 0.6556(14) 1.0566(13) 0.3637(13) 0.114(7) Uani 1 1 d . U . . .
C322 C 0.5931(12) 1.0753(10) 0.3576(11) 0.100(6) Uani 1 1 d . U . . .
H322 H 0.5754 1.0760 0.3936 0.119 Uiso 1 1 calc R . . . .
C323 C 0.5512(10) 1.0944(8) 0.3015(9) 0.074(5) Uani 1 1 d . U . . .
C324 C 0.4870(11) 1.1136(8) 0.2994(10) 0.082(5) Uani 1 1 d . U . . .
H324 H 0.4657 1.1186 0.3333 0.098 Uiso 1 1 calc R . . . .
C325 C 0.4630(11) 1.1229(9) 0.2398(9) 0.080(5) Uani 1 1 d . U . . .
H325 H 0.4189 1.1342 0.2217 0.095 Uiso 1 1 calc R . . . .
C326 C 0.5129(10) 1.1136(7) 0.2069(9) 0.065(4) Uani 1 1 d . U . . .
C327 C 0.5082(9) 1.1210(7) 0.1430(9) 0.065(4) Uani 1 1 d . U . . .
C328 C 0.4438(9) 1.1415(8) 0.1048(8) 0.063(4) Uani 1 1 d . U . . .
C329 C 0.4298(10) 1.2058(8) 0.1289(10) 0.077(5) Uani 1 1 d . U . . .
H329 H 0.4605 1.2365 0.1711 0.092 Uiso 1 1 calc R . . . .
C330 C 0.3697(10) 1.2253(9) 0.0904(10) 0.078(5) Uani 1 1 d . U . . .
H330 H 0.3611 1.2689 0.1075 0.094 Uiso 1 1 calc R . . . .
C331 C 0.3246(11) 1.1827(9) 0.0299(10) 0.082(5) Uani 1 1 d . U . . .
C332 C 0.2621(12) 1.2006(11) -0.0104(11) 0.108(7) Uani 1 1 d . U . . .
H33A H 0.2227 1.1902 0.0059 0.162 Uiso 1 1 calc GR . . . .
H33B H 0.2487 1.1739 -0.0578 0.162 Uiso 1 1 calc GR . . . .
H33C H 0.2732 1.2497 -0.0062 0.162 Uiso 1 1 calc GR . . . .
C333 C 0.3391(10) 1.1198(9) 0.0061(10) 0.078(5) Uani 1 1 d . U . . .
H333 H 0.3086 1.0897 -0.0364 0.094 Uiso 1 1 calc R . . . .
C334 C 0.3969(9) 1.0990(9) 0.0424(9) 0.074(5) Uani 1 1 d . U . . .
H334 H 0.4046 1.0552 0.0243 0.089 Uiso 1 1 calc R . . . .
Zn41 Zn 0.32317(8) 0.71060(9) 0.25835(8) 0.0496(5) Uani 1 1 d D . . . .
O41 O 0.3144(5) 0.6784(4) 0.1573(4) 0.046(2) Uani 1 1 d D . . . .
H41A H 0.343(6) 0.698(4) 0.142(4) 0.070 Uiso 1 1 d DR . . . .
H41B H 0.305(7) 0.6356(13) 0.137(4) 0.070 Uiso 1 1 d DR . . . .
N41 N 0.3519(6) 0.8164(6) 0.2753(6) 0.058(3) Uani 1 1 d . U . . .
N42 N 0.4290(6) 0.7096(7) 0.2970(5) 0.050(3) Uani 1 1 d . U . . .
N43 N 0.2985(6) 0.6156(6) 0.2717(5) 0.046(3) Uani 1 1 d . U . . .
N44 N 0.2233(6) 0.7249(6) 0.2579(5) 0.049(3) Uani 1 1 d . U . . .
C401 C 0.3081(9) 0.8594(8) 0.2717(8) 0.059(4) Uani 1 1 d . U . . .
C402 C 0.3500(10) 0.9293(9) 0.2787(9) 0.082(5) Uani 1 1 d . U . . .
H402 H 0.3331 0.9697 0.2772 0.099 Uiso 1 1 calc R . . . .
C403 C 0.4153(10) 0.9218(9) 0.2874(9) 0.074(5) Uani 1 1 d . U . . .
H403 H 0.4536 0.9572 0.2916 0.089 Uiso 1 1 calc R . . . .
C404 C 0.4216(9) 0.8541(9) 0.2896(8) 0.065(4) Uani 1 1 d . U . . .
C405 C 0.4797(9) 0.8262(9) 0.3009(8) 0.073(5) Uani 1 1 d . U . . .
H405 H 0.5230 0.8557 0.3063 0.087 Uiso 1 1 calc R . . . .
C406 C 0.4840(8) 0.7624(9) 0.3053(8) 0.063(4) Uani 1 1 d . U . . .
C407 C 0.5495(8) 0.7376(9) 0.3189(8) 0.065(4) Uani 1 1 d . U . . .
H407 H 0.5955 0.7634 0.3266 0.078 Uiso 1 1 calc R . . . .
C408 C 0.5328(8) 0.6718(9) 0.3186(7) 0.059(4) Uani 1 1 d . U . . .
H408 H 0.5649 0.6428 0.3258 0.070 Uiso 1 1 calc R . . . .
C409 C 0.4572(7) 0.6533(8) 0.3053(7) 0.051(4) Uani 1 1 d . U . . .
C410 C 0.4175(7) 0.5899(8) 0.2987(6) 0.046(3) Uani 1 1 d . U . . .
C411 C 0.4538(7) 0.5330(8) 0.3071(7) 0.054(4) Uani 1 1 d . U . . .
C412 C 0.5085(7) 0.5380(9) 0.3642(8) 0.062(4) Uani 1 1 d . U . . .
H412 H 0.5258 0.5804 0.3991 0.074 Uiso 1 1 calc R . . . .
C413 C 0.5396(8) 0.4839(9) 0.3732(7) 0.057(4) Uani 1 1 d . U . . .
H413 H 0.5768 0.4894 0.4140 0.069 Uiso 1 1 calc R . . . .
C414 C 0.5166(8) 0.4215(9) 0.3227(8) 0.061(4) Uani 1 1 d . U . . .
C415 C 0.5451(8) 0.3601(9) 0.3334(8) 0.069(5) Uani 1 1 d . U . . .
H41C H 0.5876 0.3747 0.3740 0.104 Uiso 1 1 calc GR . . . .
H41D H 0.5575 0.3385 0.2943 0.104 Uiso 1 1 calc GR . . . .
H41E H 0.5089 0.3270 0.3389 0.104 Uiso 1 1 calc GR . . . .
C416 C 0.4629(8) 0.4170(9) 0.2631(7) 0.058(4) Uani 1 1 d . U . . .
H416 H 0.4466 0.3752 0.2274 0.070 Uiso 1 1 calc R . . . .
C417 C 0.4332(8) 0.4715(8) 0.2546(7) 0.057(4) Uani 1 1 d . U . . .
H417 H 0.3982 0.4674 0.2128 0.068 Uiso 1 1 calc R . . . .
C418 C 0.3433(8) 0.5728(8) 0.2863(6) 0.046(3) Uani 1 1 d . U . . .
C419 C 0.3032(8) 0.5104(8) 0.2864(6) 0.053(4) Uani 1 1 d . U . . .
H419 H 0.3211 0.4718 0.2944 0.063 Uiso 1 1 calc R . . . .
C420 C 0.2363(7) 0.5153(8) 0.2735(7) 0.053(4) Uani 1 1 d . U . . .
H420 H 0.1975 0.4809 0.2701 0.064 Uiso 1 1 calc R . . . .
C421 C 0.2331(7) 0.5812(7) 0.2657(6) 0.045(3) Uani 1 1 d . U . . .
C422 C 0.1729(8) 0.6070(8) 0.2542(7) 0.054(4) Uani 1 1 d . U . . .
H422 H 0.1302 0.5763 0.2482 0.064 Uiso 1 1 calc R . . . .
C423 C 0.1672(8) 0.6709(9) 0.2503(7) 0.054(4) Uani 1 1 d . U . . .
C424 C 0.1046(8) 0.6971(9) 0.2440(7) 0.059(4) Uani 1 1 d . U . . .
H424 H 0.0589 0.6723 0.2388 0.071 Uiso 1 1 calc R . . . .
C425 C 0.1224(8) 0.7615(9) 0.2470(7) 0.062(4) Uani 1 1 d . U . . .
H425 H 0.0908 0.7913 0.2428 0.074 Uiso 1 1 calc R . . . .
C426 C 0.1970(8) 0.7807(8) 0.2574(7) 0.051(4) Uani 1 1 d . U . . .
C427 C 0.2364(8) 0.8459(8) 0.2646(7) 0.054(4) Uani 1 1 d . U . . .
C428 C 0.1960(9) 0.9016(9) 0.2698(9) 0.069(4) Uani 1 1 d . U . . .
C429 C 0.1732(12) 0.9196(10) 0.3235(11) 0.102(6) Uani 1 1 d . U . . .
H429 H 0.1835 0.8991 0.3591 0.122 Uiso 1 1 calc R . . . .
C430 C 0.1323(13) 0.9720(11) 0.3227(12) 0.112(8) Uani 1 1 d . U . . .
H430 H 0.1114 0.9825 0.3566 0.135 Uiso 1 1 calc R . . . .
C431 C 0.1225(12) 1.0063(10) 0.2761(11) 0.092(6) Uani 1 1 d . U . . .
C432 C 0.0760(12) 1.0598(11) 0.2809(12) 0.124(8) Uani 1 1 d . U . . .
H43A H 0.0409 1.0459 0.3011 0.185 Uiso 1 1 calc GR . . . .
H43B H 0.0514 1.0623 0.2356 0.185 Uiso 1 1 calc GR . . . .
H43C H 0.1063 1.1050 0.3090 0.185 Uiso 1 1 calc GR . . . .
C433 C 0.1463(10) 0.9890(9) 0.2247(10) 0.083(5) Uani 1 1 d . U . . .
H433 H 0.1379 1.0119 0.1910 0.100 Uiso 1 1 calc R . . . .
C434 C 0.1846(11) 0.9359(9) 0.2207(9) 0.086(5) Uani 1 1 d . U . . .
H434 H 0.2022 0.9241 0.1845 0.103 Uiso 1 1 calc R . . . .
Cl1S Cl 0.3460(3) 0.2400(3) 0.2705(2) 0.1007(17) Uani 1 1 d . . . . .
Cl2S Cl 0.2729(2) 0.3279(2) 0.2033(2) 0.0716(12) Uani 1 1 d . . . . .
C1S C 0.3166(8) 0.3153(8) 0.2819(8) 0.070(5) Uani 1 1 d . . . . .
H1SA H 0.3576 0.3546 0.3086 0.085 Uiso 1 1 calc R . . . .
H1SB H 0.2835 0.3134 0.3075 0.085 Uiso 1 1 calc R . . . .
Cl3S Cl 0.4321(6) 0.7844(6) 0.5029(6) 0.249(6) Uani 1 1 d . . . . .
Cl4S Cl 0.2969(6) 0.8036(5) 0.4454(5) 0.211(4) Uani 1 1 d . . . . .
C2S C 0.3756(18) 0.7784(15) 0.4301(13) 0.156(11) Uani 1 1 d . . . . .
H2SA H 0.3625 0.7307 0.4001 0.187 Uiso 1 1 calc R . . . .
H2SB H 0.3964 0.8092 0.4083 0.187 Uiso 1 1 calc R . . . .
N51 N 0.1895(6) 0.7041(7) -0.2009(7) 0.072(4) Uani 1 1 d . U . . .
C51 C 0.1980(9) 0.6900(9) -0.1336(9) 0.080(5) Uani 1 1 d . U . . .
H51A H 0.2250 0.6538 -0.1306 0.097 Uiso 1 1 calc R . . . .
H51B H 0.1503 0.6715 -0.1332 0.097 Uiso 1 1 calc R . . . .
C52 C 0.2351(11) 0.7512(10) -0.0708(10) 0.095(6) Uani 1 1 d . U . . .
H52A H 0.2805 0.7742 -0.0731 0.114 Uiso 1 1 calc R . . . .
H52B H 0.2049 0.7848 -0.0689 0.114 Uiso 1 1 calc R . . . .
C53 C 0.2493(9) 0.7281(9) -0.0090(9) 0.076(5) Uani 1 1 d . U . . .
H53A H 0.2877 0.7030 -0.0064 0.091 Uiso 1 1 calc R . . . .
H53B H 0.2061 0.6957 -0.0127 0.091 Uiso 1 1 calc R . . . .
C54 C 0.2704(12) 0.7860(10) 0.0549(10) 0.108(7) Uani 1 1 d . U . . .
H54A H 0.2319 0.8101 0.0535 0.162 Uiso 1 1 calc GR . . . .
H54B H 0.3134 0.8182 0.0592 0.162 Uiso 1 1 calc GR . . . .
H54C H 0.2796 0.7677 0.0936 0.162 Uiso 1 1 calc GR . . . .
C61 C 0.1589(8) 0.7683(9) -0.2030(10) 0.076(5) Uani 1 1 d . U . . .
H61A H 0.1937 0.8080 -0.1672 0.092 Uiso 1 1 calc R . . . .
H61B H 0.1559 0.7768 -0.2467 0.092 Uiso 1 1 calc R . . . .
C62 C 0.0860(9) 0.7677(11) -0.1946(12) 0.107(7) Uani 1 1 d . U . . .
H62A H 0.0502 0.7285 -0.2302 0.129 Uiso 1 1 calc R . . . .
H62B H 0.0883 0.7610 -0.1504 0.129 Uiso 1 1 calc R . . . .
C63 C 0.0629(10) 0.8325(11) -0.1987(14) 0.114(8) Uani 1 1 d . U . . .
H63A H 0.1018 0.8737 -0.1722 0.137 Uiso 1 1 calc R . . . .
H63B H 0.0210 0.8359 -0.1845 0.137 Uiso 1 1 calc R . . . .
C64 C 0.043(2) 0.819(2) -0.281(2) 0.247(19) Uani 1 1 d . U . . .
H64A H 0.0159 0.7718 -0.3046 0.370 Uiso 1 1 calc GR . . . .
H64B H 0.0872 0.8264 -0.2912 0.370 Uiso 1 1 calc GR . . . .
H64C H 0.0151 0.8511 -0.2952 0.370 Uiso 1 1 calc GR . . . .
C71 C 0.2611(8) 0.7187(9) -0.2083(9) 0.075(5) Uani 1 1 d . U . . .
H71A H 0.2859 0.6829 -0.1967 0.090 Uiso 1 1 calc R . . . .
H71B H 0.2893 0.7633 -0.1752 0.090 Uiso 1 1 calc R . . . .
C72 C 0.2597(9) 0.7211(9) -0.2789(9) 0.076(5) Uani 1 1 d . U . . .
H72A H 0.2354 0.6754 -0.3118 0.091 Uiso 1 1 calc R . . . .
H72B H 0.2322 0.7546 -0.2923 0.091 Uiso 1 1 calc R . . . .
C73 C 0.3347(9) 0.7417(9) -0.2808(9) 0.074(5) Uani 1 1 d . U . . .
H73A H 0.3587 0.7877 -0.2484 0.089 Uiso 1 1 calc R . . . .
H73B H 0.3624 0.7087 -0.2666 0.089 Uiso 1 1 calc R . . . .
C74 C 0.3339(10) 0.7430(10) -0.3505(9) 0.093(6) Uani 1 1 d . U . . .
H74A H 0.3824 0.7599 -0.3488 0.139 Uiso 1 1 calc GR . . . .
H74B H 0.3042 0.7735 -0.3660 0.139 Uiso 1 1 calc GR . . . .
H74C H 0.3147 0.6965 -0.3819 0.139 Uiso 1 1 calc GR . . . .
C81 C 0.1387(9) 0.6446(9) -0.2561(10) 0.084(5) Uani 1 1 d . U . . .
H81A H 0.1312 0.6559 -0.2992 0.101 Uiso 1 1 calc R . . . .
H81B H 0.0925 0.6389 -0.2486 0.101 Uiso 1 1 calc R . . . .
C82 C 0.1600(8) 0.5769(9) -0.2638(9) 0.075(5) Uani 1 1 d . U . . .
H82A H 0.1529 0.5577 -0.2278 0.090 Uiso 1 1 calc R . . . .
H82B H 0.2111 0.5845 -0.2581 0.090 Uiso 1 1 calc R . . . .
C83 C 0.1176(10) 0.5259(10) -0.3317(10) 0.090(6) Uani 1 1 d . U . . .
H83A H 0.1332 0.5408 -0.3663 0.108 Uiso 1 1 calc R . . . .
H83B H 0.0670 0.5275 -0.3416 0.108 Uiso 1 1 calc R . . . .
C84 C 0.1228(9) 0.4510(10) -0.3391(12) 0.108(7) Uani 1 1 d . U . . .
H84A H 0.0965 0.4315 -0.3138 0.162 Uiso 1 1 calc GR . . . .
H84B H 0.1728 0.4493 -0.3214 0.162 Uiso 1 1 calc GR . . . .
H84C H 0.1025 0.4243 -0.3869 0.162 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Mo1 2.7672(13) . y
I1 Mo2 2.7716(14) . y
I1 Mo3 2.7641(13) . y
I2 Mo1 2.7664(14) 2_665 y
I2 Mo2 2.7586(14) . y
I2 Mo3 2.7570(13) 2_665 y
I3 Mo1 2.8031(14) 2_665 y
I3 Mo2 2.7953(14) . y
I3 Mo3 2.8010(14) . y
I4 Mo1 2.7820(15) 2_665 y
I4 Mo2 2.7792(14) 2_665 y
I4 Mo3 2.7788(13) . y
Mo1 I2 2.7662(14) 2_665 y
Mo1 I3 2.8031(14) 2_665 y
Mo1 I4 2.7820(15) 2_665 y
Mo1 Mo2 2.6624(14) 2_665 y
Mo1 Mo2 2.6614(15) . y
Mo1 Mo3 2.6525(15) . y
Mo1 Mo3 2.6740(15) 2_665 y
Mo1 O11 2.108(8) . y
Mo2 I4 2.7792(14) 2_665 y
Mo2 Mo1 2.6625(14) 2_665 y
Mo2 Mo3 2.6657(15) 2_665 y
Mo2 Mo3 2.6707(16) . y
Mo2 O21 2.092(8) . y
Mo3 I2 2.7570(13) 2_665 y
Mo3 Mo1 2.6739(15) 2_665 y
Mo3 Mo2 2.6657(15) 2_665 y
Mo3 O31 2.100(8) . y
Zn11 N11 2.137(11) . y
Zn11 N12 2.062(15) . y
Zn11 N13 2.097(13) . y
Zn11 N14 2.045(14) . y
Zn11 N15 2.074(13) . y
Zn21 N21 2.136(11) . y
Zn21 N22 2.036(15) . y
Zn21 N23 2.043(14) . y
Zn21 N24 2.068(16) . y
Zn21 N25 2.051(16) . y
Zn31 N31 2.152(13) . y
Zn31 N32 2.044(15) . y
Zn31 N33 2.037(17) . y
Zn31 N34 2.073(18) . y
Zn31 N35 2.057(15) . y
O11 C16 1.263(14) . ?
O12 C16 1.224(15) . ?
O21 C26 1.264(17) . ?
O22 C26 1.245(18) . ?
O31 C36 1.261(14) . ?
O32 C36 1.214(15) . ?
N11 C13 1.326(16) . ?
N11 C14 1.300(18) . ?
N12 C101 1.33(2) . ?
N12 C104 1.376(19) . ?
N13 C106 1.37(2) . ?
N13 C109 1.35(2) . ?
N14 C118 1.375(19) . ?
N14 C121 1.392(17) . ?
N15 C123 1.367(17) . ?
N15 C126 1.336(19) . ?
N21 C23 1.354(18) . ?
N21 C24 1.320(18) . ?
N22 C201 1.37(2) . ?
N22 C204 1.397(19) . ?
N23 C206 1.40(2) . ?
N23 C209 1.39(2) . ?
N24 C218 1.35(2) . ?
N24 C221 1.36(2) . ?
N25 C223 1.41(2) . ?
N25 C226 1.34(2) . ?
N31 C33 1.310(19) . ?
N31 C34 1.340(19) . ?
N32 C301 1.35(2) . ?
N32 C304 1.36(2) . ?
N33 C306 1.39(3) . ?
N33 C309 1.43(3) . ?
N34 C318 1.38(3) . ?
N34 C321 1.38(3) . ?
N35 C323 1.33(2) . ?
N35 C326 1.35(2) . ?
C315 C314 1.49(4) . ?
C11 C12 1.347(18) . ?
C11 C15 1.357(17) . ?
C11 C16 1.516(17) . ?
C12 C13 1.390(17) . ?
C14 C15 1.399(19) . ?
C21 C22 1.375(19) . ?
C21 C25 1.395(18) . ?
C21 C26 1.487(18) . ?
C22 C23 1.387(19) . ?
C24 C25 1.386(18) . ?
C31 C32 1.348(19) . ?
C31 C35 1.408(19) . ?
C31 C36 1.487(18) . ?
C32 C33 1.39(2) . ?
C34 C35 1.37(2) . ?
C101 C102 1.47(2) . ?
C101 C127 1.47(2) . ?
C102 C103 1.34(2) . ?
C103 C104 1.41(2) . ?
C104 C105 1.38(2) . ?
C105 C106 1.39(2) . ?
C106 C107 1.47(3) . ?
C107 C108 1.30(2) . ?
C108 C109 1.44(2) . ?
C109 C110 1.39(2) . ?
C110 C111 1.49(2) . ?
C110 C118 1.43(2) . ?
C111 C112 1.41(2) . ?
C111 C117 1.36(2) . ?
C112 C113 1.40(3) . ?
C113 C114 1.35(3) . ?
C114 C115 1.47(2) . ?
C114 C116 1.39(2) . ?
C116 C117 1.39(2) . ?
C118 C119 1.43(2) . ?
C119 C120 1.373(19) . ?
C120 C121 1.43(2) . ?
C121 C122 1.39(2) . ?
C122 C123 1.40(2) . ?
C123 C124 1.41(2) . ?
C124 C125 1.35(2) . ?
C125 C126 1.45(2) . ?
C126 C127 1.38(2) . ?
C127 C128 1.49(2) . ?
C128 C129 1.39(2) . ?
C128 C134 1.41(2) . ?
C129 C130 1.38(2) . ?
C130 C131 1.41(3) . ?
C131 C132 1.58(3) . ?
C131 C133 1.32(3) . ?
C133 C134 1.39(3) . ?
C201 C202 1.39(2) . ?
C201 C227 1.44(2) . ?
C202 C203 1.36(2) . ?
C203 C204 1.42(2) . ?
C204 C205 1.36(2) . ?
C205 C206 1.37(2) . ?
C206 C207 1.43(2) . ?
C207 C208 1.35(2) . ?
C208 C209 1.43(2) . ?
C209 C210 1.42(2) . ?
C210 C211 1.48(3) . ?
C210 C218 1.45(2) . ?
C211 C212 1.30(3) . ?
C211 C217 1.41(3) . ?
C212 C213 1.35(3) . ?
C213 C214 1.34(3) . ?
C214 C215 1.53(3) . ?
C214 C216 1.28(3) . ?
C216 C217 1.35(3) . ?
C218 C219 1.48(3) . ?
C219 C220 1.34(3) . ?
C220 C221 1.40(3) . ?
C221 C222 1.36(3) . ?
C222 C223 1.36(3) . ?
C223 C224 1.41(3) . ?
C224 C225 1.34(3) . ?
C225 C226 1.50(2) . ?
C226 C227 1.39(3) . ?
C227 C228 1.42(3) . ?
C228 C229 1.39(2) . ?
C228 C234 1.37(3) . ?
C229 C230 1.38(3) . ?
C230 C231 1.42(3) . ?
C231 C232 1.50(3) . ?
C231 C233 1.37(3) . ?
C233 C234 1.43(3) . ?
C301 C302 1.46(2) . ?
C301 C327 1.40(2) . ?
C302 C303 1.34(2) . ?
C303 C304 1.48(2) . ?
C304 C305 1.39(2) . ?
C305 C306 1.38(3) . ?
C306 C307 1.45(3) . ?
C307 C308 1.37(3) . ?
C308 C309 1.41(3) . ?
C309 C310 1.40(4) . ?
C310 C311 1.55(3) . ?
C310 C318 1.33(4) . ?
C311 C317 1.3900 . ?
C311 C312 1.3900 . ?
C317 C316 1.3900 . ?
C316 C314 1.3900 . ?
C314 C313 1.3900 . ?
C313 C312 1.3900 . ?
C318 C319 1.48(4) . ?
C319 C320 1.29(4) . ?
C320 C321 1.46(3) . ?
C321 C322 1.36(3) . ?
C322 C323 1.44(3) . ?
C323 C324 1.41(2) . ?
C324 C325 1.31(2) . ?
C325 C326 1.41(2) . ?
C326 C327 1.41(2) . ?
C327 C328 1.50(2) . ?
C328 C329 1.41(2) . ?
C328 C334 1.40(2) . ?
C329 C330 1.43(2) . ?
C330 C331 1.36(2) . ?
C331 C332 1.46(2) . ?
C331 C333 1.38(2) . ?
C333 C334 1.39(2) . ?
Zn41 O41 2.081(8) . y
Zn41 N41 2.084(13) . y
Zn41 N42 2.064(11) . y
Zn41 N43 2.055(12) . y
Zn41 N44 2.085(12) . y
N41 C401 1.342(19) . ?
N41 C404 1.414(18) . ?
N42 C406 1.375(18) . ?
N42 C409 1.393(18) . ?
N43 C418 1.377(17) . ?
N43 C421 1.363(16) . ?
N44 C423 1.409(17) . ?
N44 C426 1.338(17) . ?
C401 C402 1.51(2) . ?
C401 C427 1.39(2) . ?
C402 C403 1.32(2) . ?
C403 C404 1.43(2) . ?
C404 C405 1.37(2) . ?
C405 C406 1.35(2) . ?
C406 C407 1.46(2) . ?
C407 C408 1.35(2) . ?
C408 C409 1.445(19) . ?
C409 C410 1.382(19) . ?
C410 C411 1.49(2) . ?
C410 C418 1.419(19) . ?
C411 C412 1.369(19) . ?
C411 C417 1.40(2) . ?
C412 C413 1.38(2) . ?
C413 C414 1.39(2) . ?
C414 C415 1.50(2) . ?
C414 C416 1.40(2) . ?
C416 C417 1.37(2) . ?
C418 C419 1.419(19) . ?
C419 C420 1.325(19) . ?
C420 C421 1.414(19) . ?
C421 C422 1.380(19) . ?
C422 C423 1.36(2) . ?
C423 C424 1.43(2) . ?
C424 C425 1.30(2) . ?
C425 C426 1.44(2) . ?
C426 C427 1.41(2) . ?
C427 C428 1.50(2) . ?
C428 C429 1.37(2) . ?
C428 C434 1.40(2) . ?
C429 C430 1.45(3) . ?
C430 C431 1.35(3) . ?
C431 C432 1.56(3) . ?
C431 C433 1.33(2) . ?
C433 C434 1.43(2) . ?
Cl1S C1S 1.731(17) . ?
Cl2S C1S 1.775(16) . ?
Cl3S C2S 1.62(3) . ?
Cl4S C2S 1.84(3) . ?
N51 C51 1.52(2) . ?
N51 C61 1.54(2) . ?
N51 C71 1.501(18) . ?
N51 C81 1.49(2) . ?
C51 C52 1.52(2) . ?
C52 C53 1.49(2) . ?
C53 C54 1.50(2) . ?
C61 C62 1.54(2) . ?
C62 C63 1.49(2) . ?
C63 C64 1.65(4) . ?
C71 C72 1.54(2) . ?
C72 C73 1.53(2) . ?
C73 C74 1.52(2) . ?
C81 C82 1.51(2) . ?
C82 C83 1.51(2) . ?
C83 C84 1.54(2) . ?

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 I1 Mo2 57.44(4) . . ?
Mo3 I1 Mo1 57.31(3) . . ?
Mo3 I1 Mo2 57.69(4) . . ?
Mo2 I2 Mo1 57.62(4) . 2_665 ?
Mo3 I2 Mo1 57.40(4) 2_665 2_665 ?
Mo3 I2 Mo2 57.80(4) 2_665 . ?
Mo2 I3 Mo1 56.79(3) . 2_665 ?
Mo2 I3 Mo3 57.01(4) . . ?
Mo3 I3 Mo1 57.00(4) . 2_665 ?
Mo2 I4 Mo1 57.19(4) 2_665 2_665 ?
Mo3 I4 Mo1 57.48(4) . 2_665 ?
Mo3 I4 Mo2 57.32(3) . 2_665 ?
I1 Mo1 I3 176.50(5) . 2_665 ?
I1 Mo1 I4 90.14(4) . 2_665 ?
I2 Mo1 I1 90.22(4) 2_665 . ?
I2 Mo1 I3 89.84(4) 2_665 2_665 ?
I2 Mo1 I4 176.84(5) 2_665 2_665 ?
I4 Mo1 I3 89.61(4) 2_665 2_665 ?
Mo2 Mo1 I1 121.48(5) 2_665 . ?
Mo2 Mo1 I1 61.36(4) . . ?
Mo2 Mo1 I2 121.46(5) . 2_665 ?
Mo2 Mo1 I2 61.04(4) 2_665 2_665 ?
Mo2 Mo1 I3 61.46(4) 2_665 2_665 ?
Mo2 Mo1 I3 121.40(5) . 2_665 ?
Mo2 Mo1 I4 61.35(4) . 2_665 ?
Mo2 Mo1 I4 121.24(5) 2_665 2_665 ?
Mo2 Mo1 Mo2 90.21(4) . 2_665 ?
Mo2 Mo1 Mo3 60.06(4) 2_665 2_665 ?
Mo2 Mo1 Mo3 59.95(4) . 2_665 ?
Mo3 Mo1 I1 121.31(5) 2_665 . ?
Mo3 Mo1 I1 61.29(4) . . ?
Mo3 Mo1 I2 61.12(4) . 2_665 ?
Mo3 Mo1 I2 121.10(5) 2_665 2_665 ?
Mo3 Mo1 I3 61.46(4) 2_665 2_665 ?
Mo3 Mo1 I3 121.65(5) . 2_665 ?
Mo3 Mo1 I4 61.20(4) 2_665 2_665 ?
Mo3 Mo1 I4 121.69(5) . 2_665 ?
Mo3 Mo1 Mo2 60.34(4) . . ?
Mo3 Mo1 Mo2 60.20(4) . 2_665 ?
Mo3 Mo1 Mo3 90.27(4) . 2_665 ?
O11 Mo1 I1 90.8(2) . . ?
O11 Mo1 I2 89.9(2) . 2_665 ?
O11 Mo1 I3 85.7(2) . 2_665 ?
O11 Mo1 I4 87.0(2) . 2_665 ?
O11 Mo1 Mo2 134.0(2) . 2_665 ?
O11 Mo1 Mo2 135.6(2) . . ?
O11 Mo1 Mo3 137.4(2) . . ?
O11 Mo1 Mo3 132.3(2) . 2_665 ?
I1 Mo2 I3 89.74(4) . . ?
I1 Mo2 I4 90.11(4) . 2_665 ?
I2 Mo2 I1 176.91(5) . . ?
I2 Mo2 I3 90.16(4) . . ?
I2 Mo2 I4 89.81(4) . 2_665 ?
I4 Mo2 I3 176.62(5) 2_665 . ?
Mo1 Mo2 I1 61.20(4) . . ?
Mo1 Mo2 I1 121.19(5) 2_665 . ?
Mo1 Mo2 I2 61.34(4) 2_665 . ?
Mo1 Mo2 I2 121.32(5) . . ?
Mo1 Mo2 I3 61.75(4) 2_665 . ?
Mo1 Mo2 I3 121.26(5) . . ?
Mo1 Mo2 I4 61.46(4) . 2_665 ?
Mo1 Mo2 I4 121.04(5) 2_665 2_665 ?
Mo1 Mo2 Mo1 89.79(4) . 2_665 ?
Mo1 Mo2 Mo3 59.66(4) . . ?
Mo1 Mo2 Mo3 60.26(4) . 2_665 ?
Mo1 Mo2 Mo3 59.72(4) 2_665 2_665 ?
Mo1 Mo2 Mo3 60.18(4) 2_665 . ?
Mo3 Mo2 I1 61.01(4) . . ?
Mo3 Mo2 I1 121.45(5) 2_665 . ?
Mo3 Mo2 I2 121.51(5) . . ?
Mo3 Mo2 I2 61.07(4) 2_665 . ?
Mo3 Mo2 I3 61.60(4) . . ?
Mo3 Mo2 I3 121.45(5) 2_665 . ?
Mo3 Mo2 I4 61.33(4) 2_665 2_665 ?
Mo3 Mo2 I4 121.12(5) . 2_665 ?
Mo3 Mo2 Mo3 90.06(5) 2_665 . ?
O21 Mo2 I1 86.6(2) . . ?
O21 Mo2 I2 90.4(2) . . ?
O21 Mo2 I3 87.1(2) . . ?
O21 Mo2 I4 89.5(2) . 2_665 ?
O21 Mo2 Mo1 134.4(2) . . ?
O21 Mo2 Mo1 135.7(3) . 2_665 ?
O21 Mo2 Mo3 137.1(2) . 2_665 ?
O21 Mo2 Mo3 132.9(2) . . ?
I1 Mo3 I3 89.78(4) . . ?
I1 Mo3 I4 176.80(5) . . ?
I2 Mo3 I1 90.48(4) 2_665 . ?
I2 Mo3 I3 176.74(5) 2_665 . ?
I2 Mo3 I4 89.84(4) 2_665 . ?
I4 Mo3 I3 89.72(4) . . ?
Mo1 Mo3 I1 121.04(5) 2_665 . ?
Mo1 Mo3 I1 61.40(4) . . ?
Mo1 Mo3 I2 120.91(5) 2_665 2_665 ?
Mo1 Mo3 I2 61.47(4) . 2_665 ?
Mo1 Mo3 I3 61.54(4) 2_665 . ?
Mo1 Mo3 I3 121.37(5) . . ?
Mo1 Mo3 I4 121.42(5) . . ?
Mo1 Mo3 I4 61.32(4) 2_665 . ?
Mo1 Mo3 Mo1 89.73(4) . 2_665 ?
Mo1 Mo3 Mo2 59.99(4) . . ?
Mo1 Mo3 Mo2 60.08(4) . 2_665 ?
Mo2 Mo3 I1 61.29(4) . . ?
Mo2 Mo3 I1 121.48(5) 2_665 . ?
Mo2 Mo3 I2 61.12(4) 2_665 2_665 ?
Mo2 Mo3 I2 121.46(5) . 2_665 ?
Mo2 Mo3 I3 61.39(4) . . ?
Mo2 Mo3 I3 121.32(5) 2_665 . ?
Mo2 Mo3 I4 61.35(4) 2_665 . ?
Mo2 Mo3 I4 121.06(5) . . ?
Mo2 Mo3 Mo1 59.79(4) 2_665 2_665 ?
Mo2 Mo3 Mo1 59.76(4) . 2_665 ?
Mo2 Mo3 Mo2 89.94(5) 2_665 . ?
O31 Mo3 I1 89.7(2) . . ?
O31 Mo3 I2 91.6(2) . 2_665 ?
O31 Mo3 I3 85.2(2) . . ?
O31 Mo3 I4 87.1(2) . . ?
O31 Mo3 Mo1 138.1(2) . . ?
O31 Mo3 Mo1 132.1(2) . 2_665 ?
O31 Mo3 Mo2 133.7(2) . . ?
O31 Mo3 Mo2 136.2(2) . 2_665 ?
N12 Zn11 N11 99.3(5) . . ?
N12 Zn11 N13 90.6(6) . . ?
N12 Zn11 N15 87.5(5) . . ?
N13 Zn11 N11 97.8(4) . . ?
N14 Zn11 N11 97.5(5) . . ?
N14 Zn11 N12 163.1(4) . . ?
N14 Zn11 N13 86.9(5) . . ?
N14 Zn11 N15 90.4(5) . . ?
N15 Zn11 N11 97.9(4) . . ?
N15 Zn11 N13 164.3(5) . . ?
N22 Zn21 N21 96.7(5) . . ?
N22 Zn21 N23 91.0(6) . . ?
N22 Zn21 N24 163.8(5) . . ?
N22 Zn21 N25 86.7(6) . . ?
N23 Zn21 N21 100.8(5) . . ?
N23 Zn21 N24 87.6(6) . . ?
N23 Zn21 N25 164.5(5) . . ?
N24 Zn21 N21 99.5(5) . . ?
N25 Zn21 N21 94.7(5) . . ?
N25 Zn21 N24 90.2(7) . . ?
N32 Zn31 N31 98.3(5) . . ?
N32 Zn31 N34 161.5(6) . . ?
N32 Zn31 N35 87.9(6) . . ?
N33 Zn31 N31 99.6(6) . . ?
N33 Zn31 N32 90.2(7) . . ?
N33 Zn31 N34 87.6(8) . . ?
N33 Zn31 N35 163.4(5) . . ?
N34 Zn31 N31 100.2(6) . . ?
N35 Zn31 N31 97.0(5) . . ?
N35 Zn31 N34 89.0(7) . . ?
C16 O11 Mo1 129.4(8) . . ?
C26 O21 Mo2 135.0(9) . . ?
C36 O31 Mo3 134.7(8) . . ?
C13 N11 Zn11 120.0(10) . . ?
C14 N11 Zn11 121.2(9) . . ?
C14 N11 C13 118.8(12) . . ?
C101 N12 Zn11 126.1(11) . . ?
C101 N12 C104 105.8(16) . . ?
C104 N12 Zn11 126.2(13) . . ?
C106 N13 Zn11 123.4(14) . . ?
C109 N13 Zn11 125.8(11) . . ?
C109 N13 C106 109.7(15) . . ?
C118 N14 Zn11 128.3(10) . . ?
C118 N14 C121 103.7(14) . . ?
C121 N14 Zn11 125.4(12) . . ?
C123 N15 Zn11 125.1(12) . . ?
C126 N15 Zn11 126.3(10) . . ?
C126 N15 C123 108.0(13) . . ?
C23 N21 Zn21 118.1(11) . . ?
C24 N21 Zn21 123.0(12) . . ?
C24 N21 C23 118.9(13) . . ?
C201 N22 Zn21 130.0(11) . . ?
C201 N22 C204 103.9(15) . . ?
C204 N22 Zn21 124.1(13) . . ?
C206 N23 Zn21 124.3(13) . . ?
C209 N23 Zn21 128.6(11) . . ?
C209 N23 C206 106.3(15) . . ?
C218 N24 Zn21 128.6(13) . . ?
C218 N24 C221 105.9(18) . . ?
C221 N24 Zn21 124.6(16) . . ?
C223 N25 Zn21 123.0(15) . . ?
C226 N25 Zn21 126.4(12) . . ?
C226 N25 C223 109.8(17) . . ?
C33 N31 Zn31 121.6(11) . . ?
C33 N31 C34 114.9(14) . . ?
C34 N31 Zn31 123.4(12) . . ?
C301 N32 Zn31 127.9(12) . . ?
C301 N32 C304 108.4(16) . . ?
C304 N32 Zn31 122.9(13) . . ?
C306 N33 Zn31 125.5(16) . . ?
C306 N33 C309 105(2) . . ?
C309 N33 Zn31 126.9(18) . . ?
C318 N34 Zn31 126(2) . . ?
C321 N34 Zn31 125.0(16) . . ?
C321 N34 C318 108(3) . . ?
C323 N35 Zn31 127.0(14) . . ?
C323 N35 C326 104.9(16) . . ?
C326 N35 Zn31 127.5(12) . . ?
C12 C11 C15 119.2(13) . . ?
C12 C11 C16 120.1(12) . . ?
C15 C11 C16 120.6(13) . . ?
C11 C12 C13 119.5(13) . . ?
N11 C13 C12 121.5(14) . . ?
N11 C14 C15 122.6(14) . . ?
C11 C15 C14 118.3(15) . . ?
O11 C16 C11 114.2(12) . . ?
O12 C16 O11 128.3(12) . . ?
O12 C16 C11 117.3(12) . . ?
C22 C21 C25 118.3(14) . . ?
C22 C21 C26 121.0(14) . . ?
C25 C21 C26 120.7(14) . . ?
C21 C22 C23 120.2(15) . . ?
N21 C23 C22 120.9(15) . . ?
N21 C24 C25 123.4(16) . . ?
C24 C25 C21 118.3(15) . . ?
O21 C26 C21 113.5(14) . . ?
O22 C26 O21 126.2(13) . . ?
O22 C26 C21 120.2(15) . . ?
C32 C31 C35 117.3(14) . . ?
C32 C31 C36 122.8(14) . . ?
C35 C31 C36 119.7(13) . . ?
C31 C32 C33 119.9(15) . . ?
N31 C33 C32 124.7(16) . . ?
N31 C34 C35 125.1(15) . . ?
C34 C35 C31 117.8(15) . . ?
O31 C36 C31 111.1(12) . . ?
O32 C36 O31 127.7(12) . . ?
O32 C36 C31 121.2(13) . . ?
N12 C101 C102 109.8(16) . . ?
N12 C101 C127 127.4(16) . . ?
C102 C101 C127 122.8(19) . . ?
C103 C102 C101 106.5(18) . . ?
C102 C103 C104 106.6(16) . . ?
N12 C104 C103 111.2(17) . . ?
C105 C104 N12 121.9(18) . . ?
C105 C104 C103 126.7(17) . . ?
C104 C105 C106 131.5(17) . . ?
N13 C106 C105 124.6(18) . . ?
N13 C106 C107 104.9(18) . . ?
C105 C106 C107 130.5(17) . . ?
C108 C107 C106 109.4(17) . . ?
C107 C108 C109 107.8(19) . . ?
N13 C109 C108 108.1(17) . . ?
N13 C109 C110 126.8(15) . . ?
C110 C109 C108 125.1(19) . . ?
C109 C110 C111 117.6(15) . . ?
C109 C110 C118 125.0(18) . . ?
C118 C110 C111 117.2(16) . . ?
C112 C111 C110 122.7(15) . . ?
C117 C111 C110 121.3(16) . . ?
C117 C111 C112 115.8(19) . . ?
C113 C112 C111 120.9(17) . . ?
C114 C113 C112 124(2) . . ?
C113 C114 C115 122(2) . . ?
C113 C114 C116 115(2) . . ?
C116 C114 C115 122.9(18) . . ?
C114 C116 C117 123.0(18) . . ?
C111 C117 C116 121.7(18) . . ?
N14 C118 C110 122.9(16) . . ?
N14 C118 C119 112.8(13) . . ?
C119 C118 C110 124.2(17) . . ?
C120 C119 C118 105.3(16) . . ?
C119 C120 C121 107.3(15) . . ?
N14 C121 C120 110.9(15) . . ?
C122 C121 N14 124.4(16) . . ?
C122 C121 C120 124.7(14) . . ?
C121 C122 C123 127.3(14) . . ?
N15 C123 C122 125.5(15) . . ?
N15 C123 C124 109.1(15) . . ?
C122 C123 C124 125.5(14) . . ?
C125 C124 C123 108.0(15) . . ?
C124 C125 C126 106.0(16) . . ?
N15 C126 C125 108.9(14) . . ?
N15 C126 C127 129.0(16) . . ?
C127 C126 C125 122.2(18) . . ?
C101 C127 C128 117.7(16) . . ?
C126 C127 C101 120.4(17) . . ?
C126 C127 C128 121.6(16) . . ?
C129 C128 C127 119.0(15) . . ?
C129 C128 C134 118.7(19) . . ?
C134 C128 C127 122.2(16) . . ?
C130 C129 C128 121.0(18) . . ?
C129 C130 C131 118(2) . . ?
C130 C131 C132 117(2) . . ?
C133 C131 C130 121(2) . . ?
C133 C131 C132 123(2) . . ?
C131 C133 C134 122(2) . . ?
C133 C134 C128 118.8(19) . . ?
N22 C201 C202 111.9(16) . . ?
N22 C201 C227 122.6(17) . . ?
C202 C201 C227 125(2) . . ?
C203 C202 C201 107.2(18) . . ?
C202 C203 C204 107.0(15) . . ?
N22 C204 C203 110.1(17) . . ?
C205 C204 N22 124.8(18) . . ?
C205 C204 C203 125.1(17) . . ?
C204 C205 C206 129.1(17) . . ?
N23 C206 C207 107.0(17) . . ?
C205 C206 N23 124.4(17) . . ?
C205 C206 C207 128.6(17) . . ?
C208 C207 C206 110.5(17) . . ?
C207 C208 C209 105.9(18) . . ?
N23 C209 C208 110.3(16) . . ?
N23 C209 C210 124.2(18) . . ?
C210 C209 C208 125.4(19) . . ?
C209 C210 C211 118.8(18) . . ?
C209 C210 C218 124(2) . . ?
C218 C210 C211 117.2(18) . . ?
C212 C211 C210 122(2) . . ?
C212 C211 C217 114(2) . . ?
C217 C211 C210 124(2) . . ?
C211 C212 C213 121(3) . . ?
C214 C213 C212 124(3) . . ?
C213 C214 C215 127(3) . . ?
C216 C214 C213 115(3) . . ?
C216 C214 C215 118(3) . . ?
C214 C216 C217 123(3) . . ?
C216 C217 C211 121(2) . . ?
N24 C218 C210 125.0(18) . . ?
N24 C218 C219 111.4(19) . . ?
C210 C218 C219 124(2) . . ?
C220 C219 C218 102(2) . . ?
C219 C220 C221 112(2) . . ?
N24 C221 C220 109(2) . . ?
C222 C221 N24 127(2) . . ?
C222 C221 C220 124(2) . . ?
C223 C222 C221 126.3(19) . . ?
N25 C223 C224 106(2) . . ?
C222 C223 N25 127(2) . . ?
C222 C223 C224 126.9(19) . . ?
C225 C224 C223 111.8(18) . . ?
C224 C225 C226 105(2) . . ?
N25 C226 C225 108.0(18) . . ?
N25 C226 C227 129.0(18) . . ?
C227 C226 C225 123(2) . . ?
C226 C227 C201 122(2) . . ?
C226 C227 C228 120.9(18) . . ?
C228 C227 C201 116.8(18) . . ?
C229 C228 C227 120(2) . . ?
C234 C228 C227 125(2) . . ?
C234 C228 C229 115(2) . . ?
C230 C229 C228 123(2) . . ?
C229 C230 C231 121(2) . . ?
C230 C231 C232 121(3) . . ?
C233 C231 C230 118(3) . . ?
C233 C231 C232 121(3) . . ?
C231 C233 C234 119(3) . . ?
C228 C234 C233 124(2) . . ?
N32 C301 C302 110.4(16) . . ?
N32 C301 C327 124.6(17) . . ?
C327 C301 C302 124.9(17) . . ?
C303 C302 C301 105.8(18) . . ?
C302 C303 C304 108.2(17) . . ?
N32 C304 C303 107.2(16) . . ?
N32 C304 C305 129(2) . . ?
C305 C304 C303 124.0(18) . . ?
C306 C305 C304 125(2) . . ?
N33 C306 C307 112(2) . . ?
C305 C306 N33 124(2) . . ?
C305 C306 C307 124(3) . . ?
C308 C307 C306 104(3) . . ?
C307 C308 C309 111(3) . . ?
C308 C309 N33 108(3) . . ?
C310 C309 N33 122(3) . . ?
C310 C309 C308 130(3) . . ?
C309 C310 C311 113(3) . . ?
C318 C310 C309 127(3) . . ?
C318 C310 C311 120(3) . . ?
C317 C311 C310 121(2) . . ?
C317 C311 C312 120.0 . . ?
C312 C311 C310 119(2) . . ?
C311 C317 C316 120.0 . . ?
C314 C316 C317 120.0 . . ?
C316 C314 C315 122(4) . . ?
C316 C314 C313 120.0 . . ?
C313 C314 C315 118(4) . . ?
C314 C313 C312 120.0 . . ?
C313 C312 C311 120.0 . . ?
N34 C318 C319 106(3) . . ?
C310 C318 N34 126(3) . . ?
C310 C318 C319 127(3) . . ?
C320 C319 C318 110(3) . . ?
C319 C320 C321 107(3) . . ?
N34 C321 C320 109(3) . . ?
C322 C321 N34 126(2) . . ?
C322 C321 C320 125(3) . . ?
C321 C322 C323 126(2) . . ?
N35 C323 C322 125(2) . . ?
N35 C323 C324 112.7(19) . . ?
C324 C323 C322 122(2) . . ?
C325 C324 C323 104.3(19) . . ?
C324 C325 C326 109(2) . . ?
N35 C326 C325 108.6(17) . . ?
N35 C326 C327 124.2(17) . . ?
C325 C326 C327 127.1(19) . . ?
C301 C327 C326 125.7(18) . . ?
C301 C327 C328 116.6(15) . . ?
C326 C327 C328 117.7(15) . . ?
C329 C328 C327 121.5(15) . . ?
C334 C328 C327 121.5(15) . . ?
C334 C328 C329 116.9(17) . . ?
C328 C329 C330 120.5(17) . . ?
C331 C330 C329 121.4(17) . . ?
C330 C331 C332 122.9(18) . . ?
C330 C331 C333 118(2) . . ?
C333 C331 C332 119.3(19) . . ?
C331 C333 C334 122.3(18) . . ?
C333 C334 C328 121.0(16) . . ?
O41 Zn41 N41 98.8(4) . . ?
O41 Zn41 N44 105.5(4) . . ?
N41 Zn41 N44 86.3(5) . . ?
N42 Zn41 O41 96.1(4) . . ?
N42 Zn41 N41 89.7(5) . . ?
N42 Zn41 N44 158.4(4) . . ?
N43 Zn41 O41 98.4(4) . . ?
N43 Zn41 N41 162.9(4) . . ?
N43 Zn41 N42 87.9(5) . . ?
N43 Zn41 N44 89.7(5) . . ?
C401 N41 Zn41 126.6(10) . . ?
C401 N41 C404 108.6(13) . . ?
C404 N41 Zn41 124.8(11) . . ?
C406 N42 Zn41 123.8(11) . . ?
C406 N42 C409 107.6(12) . . ?
C409 N42 Zn41 127.3(9) . . ?
C418 N43 Zn41 127.7(9) . . ?
C421 N43 Zn41 126.4(10) . . ?
C421 N43 C418 105.8(12) . . ?
C423 N44 Zn41 123.0(10) . . ?
C426 N44 Zn41 129.5(10) . . ?
C426 N44 C423 107.1(12) . . ?
N41 C401 C402 108.5(14) . . ?
N41 C401 C427 128.2(14) . . ?
C427 C401 C402 123.2(16) . . ?
C403 C402 C401 104.7(16) . . ?
C402 C403 C404 112.0(16) . . ?
N41 C404 C403 105.9(15) . . ?
C405 C404 N41 123.3(16) . . ?
C405 C404 C403 130.7(16) . . ?
C406 C405 C404 129.0(16) . . ?
N42 C406 C407 108.2(15) . . ?
C405 C406 N42 126.9(15) . . ?
C405 C406 C407 124.9(15) . . ?
C408 C407 C406 107.9(14) . . ?
C407 C408 C409 107.7(15) . . ?
N42 C409 C408 108.7(13) . . ?
C410 C409 N42 124.3(13) . . ?
C410 C409 C408 127.0(16) . . ?
C409 C410 C411 119.1(13) . . ?
C409 C410 C418 126.1(14) . . ?
C418 C410 C411 114.7(13) . . ?
C412 C411 C410 122.9(14) . . ?
C412 C411 C417 117.1(16) . . ?
C417 C411 C410 120.0(14) . . ?
C411 C412 C413 122.7(16) . . ?
C412 C413 C414 120.2(15) . . ?
C413 C414 C415 121.3(15) . . ?
C413 C414 C416 117.3(16) . . ?
C416 C414 C415 121.3(16) . . ?
C417 C416 C414 121.7(15) . . ?
C416 C417 C411 120.7(15) . . ?
N43 C418 C410 124.4(13) . . ?
N43 C418 C419 108.9(13) . . ?
C410 C418 C419 126.6(14) . . ?
C420 C419 C418 107.8(14) . . ?
C419 C420 C421 107.6(13) . . ?
N43 C421 C420 109.8(12) . . ?
N43 C421 C422 125.0(14) . . ?
C422 C421 C420 125.3(13) . . ?
C423 C422 C421 128.1(14) . . ?
N44 C423 C424 108.1(14) . . ?
C422 C423 N44 125.8(14) . . ?
C422 C423 C424 125.9(14) . . ?
C425 C424 C423 106.8(15) . . ?
C424 C425 C426 110.0(16) . . ?
N44 C426 C425 107.9(14) . . ?
N44 C426 C427 124.9(14) . . ?
C427 C426 C425 127.1(15) . . ?
C401 C427 C426 123.4(15) . . ?
C401 C427 C428 122.3(14) . . ?
C426 C427 C428 114.1(14) . . ?
C429 C428 C427 119.9(17) . . ?
C429 C428 C434 120.8(19) . . ?
C434 C428 C427 119.2(16) . . ?
C428 C429 C430 116(2) . . ?
C431 C430 C429 123(2) . . ?
C430 C431 C432 117(2) . . ?
C433 C431 C430 120(2) . . ?
C433 C431 C432 122(2) . . ?
C431 C433 C434 120(2) . . ?
C428 C434 C433 120.0(19) . . ?
Cl1S C1S Cl2S 111.1(9) . . ?
Cl3S C2S Cl4S 106.9(12) . . ?
C51 N51 C61 110.1(14) . . ?
C71 N51 C51 109.0(13) . . ?
C71 N51 C61 107.7(12) . . ?
C81 N51 C51 109.3(13) . . ?
C81 N51 C61 108.0(13) . . ?
C81 N51 C71 112.7(14) . . ?
N51 C51 C52 116.2(15) . . ?
C53 C52 C51 110.2(16) . . ?
C52 C53 C54 113.3(16) . . ?
C62 C61 N51 118.4(14) . . ?
C63 C62 C61 112.4(16) . . ?
C62 C63 C64 98(2) . . ?
N51 C71 C72 114.9(14) . . ?
C73 C72 C71 111.6(14) . . ?
C74 C73 C72 112.0(15) . . ?
N51 C81 C82 116.2(15) . . ?
C81 C82 C83 112.0(16) . . ?
C82 C83 C84 116.1(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O41 H41A O32 0.84(2) 2.01(4) 2.815(12) 162(11) .
O41 H41B O12 0.86(2) 1.86(4) 2.703(13) 168(13) .

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.175 0.201 0.702 329 108 ' '
2 -0.175 0.799 0.298 328 108 ' '
3 0.043 0.950 0.900 18 2 ' '
4 0.131 0.865 0.945 8 1 ' '
5 0.312 0.081 0.257 13 1 ' '
6 0.405 0.722 0.905 27 4 ' '
7 0.595 0.278 0.094 27 4 ' '
8 0.688 0.919 0.743 13 1 ' '
9 0.870 0.134 0.056 8 1 ' '
10 0.957 0.050 0.100 17 2 ' '

_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT241_cp6_sq              
;
PROBLEM: High \"i?/>?MainMol\"i?/>? Ueq as Compared to Neighbors of C316 Check
RESPONSE: Phenyl ring at C(310) shows large ADPs, because of libration movement
;
_vrf_PLAT260_cp6_sq              
;
PROBLEM: Large Average Ueq of Residue Including Cl3S 0.205 Check
RESPONSE: 
;
_vrf_PLAT910_cp6_sq              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 135 Note
RESPONSE: Closed by beam stop
;
_vrf_PLAT973_cp6_sq              
;
PROBLEM: Check Calcd Positive Resid. Density on Mo3 2.63 eA-3
RESPONSE: A lot of heavy atoms
;
