# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 863193'
_audit_update_record             
;
2015-06-14 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '  (Cl C3 H6 N Mo6 O18), 2(C16 H36 N)'
_chemical_formula_sum            'C35 H78 Cl Mo6 N3 O18'
_chemical_formula_weight         1440.09

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.709(3)
_cell_length_b                   20.059(4)
_cell_length_c                   31.916(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10697(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    67693
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             5776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.479
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_process_details   
;
(SADABS, Sheldrick 1996)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_reflns_number            80216
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10484
_reflns_number_gt                8423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Two butyl chains bonded to N2 and two butyl chain bonded to N3 were
 refined as the disorder model at two different positions with the occupancy
 number constrained to 1, respectively. The chloropropyl group was refined as
 an disorder model at  two positions with their occupacy number constrained
 to 1, respectively. All the H atoms were generated from their bonded C atoms
 at the corresponding geometry positions and refined as the riding model.   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+44.2836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10484
_refine_ls_number_parameters     735
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.01826(3) 0.68642(3) 0.17055(3) 0.0721(2) Uani 1 1 d . . . . .
Mo2 Mo -0.13490(3) 0.59287(3) 0.19102(2) 0.05837(16) Uani 1 1 d . . . . .
Mo3 Mo -0.05874(4) 0.59724(3) 0.09610(2) 0.06801(19) Uani 1 1 d . . . . .
Mo4 Mo -0.15214(3) 0.75591(3) 0.19044(2) 0.05857(16) Uani 1 1 d . . . . .
Mo5 Mo -0.07700(4) 0.76146(3) 0.09550(2) 0.06874(19) Uani 1 1 d . . . . .
Mo6 Mo -0.23320(3) 0.66684(3) 0.11488(2) 0.05956(16) Uani 1 1 d . . . . .
O1 O -0.1043(2) 0.67669(18) 0.14318(13) 0.0481(9) Uani 1 1 d . . . . .
O2 O -0.1572(4) 0.5329(2) 0.22595(17) 0.0862(16) Uani 1 1 d . . . . .
O3 O -0.0269(4) 0.5396(3) 0.06160(19) 0.0942(18) Uani 1 1 d . . . . .
O4 O -0.1860(4) 0.8135(2) 0.22443(19) 0.0882(16) Uani 1 1 d . . . . .
O5 O -0.0592(5) 0.8213(3) 0.0601(2) 0.106(2) Uani 1 1 d . . . . .
O6 O -0.3265(3) 0.6594(3) 0.0956(2) 0.0894(17) Uani 1 1 d . . . . .
O7 O -0.0275(3) 0.6169(2) 0.20496(16) 0.0722(13) Uani 1 1 d . . . . .
O8 O 0.0349(3) 0.6200(3) 0.12700(18) 0.0773(14) Uani 1 1 d . . . . .
O9 O -0.0411(3) 0.7505(2) 0.20347(16) 0.0708(12) Uani 1 1 d . . . . .
O10 O 0.0199(3) 0.7527(2) 0.12609(18) 0.0766(14) Uani 1 1 d . . . . .
O11 O -0.0912(3) 0.5455(2) 0.14410(15) 0.0642(11) Uani 1 1 d . . . . .
O12 O -0.1658(3) 0.6740(2) 0.22055(15) 0.0655(12) Uani 1 1 d . . . . .
O13 O -0.0472(3) 0.6799(3) 0.06627(16) 0.0782(14) Uani 1 1 d . . . . .
O14 O -0.1216(3) 0.8090(2) 0.14214(16) 0.0653(12) Uani 1 1 d . . . . .
O15 O -0.2316(2) 0.6015(2) 0.15978(14) 0.0593(11) Uani 1 1 d . . . . .
O16 O -0.1722(3) 0.6041(2) 0.08346(15) 0.0705(12) Uani 1 1 d . . . . .
O17 O -0.2452(2) 0.7319(2) 0.15872(15) 0.0633(11) Uani 1 1 d . . . . .
O18 O -0.1860(3) 0.7354(2) 0.08220(16) 0.0749(13) Uani 1 1 d . . . . .
N1 N 0.1126(4) 0.6929(4) 0.1907(3) 0.097(2) Uani 1 1 d D U . . .
N2 N 0.6169(4) -0.1647(4) 0.0291(2) 0.0873(19) Uani 1 1 d . U . . .
N3 N 0.5659(4) 0.5091(3) 0.1984(2) 0.0750(17) Uani 1 1 d . U . . .
C111 C 0.6207(7) -0.0972(6) 0.0067(3) 0.114(3) Uani 1 1 d D U . . .
H11Q H 0.6178 -0.1046 -0.0233 0.137 Uiso 0.313(14) 1 calc R U P A 2
H11R H 0.5746 -0.0709 0.0147 0.137 Uiso 0.313(14) 1 calc R U P A 2
H11D H 0.5929 -0.1014 -0.0199 0.137 Uiso 0.687(14) 1 calc R U P A 1
H11E H 0.5916 -0.0649 0.0234 0.137 Uiso 0.687(14) 1 calc R U P A 1
C112 C 0.7029(12) -0.0697(11) -0.0018(7) 0.131(4) Uani 0.687(14) 1 d . U P A 1
H11F H 0.7266 -0.0558 0.0245 0.157 Uiso 0.687(14) 1 calc R U P A 1
H11G H 0.7360 -0.1050 -0.0132 0.157 Uiso 0.687(14) 1 calc R U P A 1
C113 C 0.7042(13) -0.0139(10) -0.0305(7) 0.140(4) Uani 0.687(14) 1 d D U P A 1
H11H H 0.6932 -0.0316 -0.0581 0.169 Uiso 0.687(14) 1 calc R U P A 1
H11I H 0.7588 0.0025 -0.0310 0.169 Uiso 0.687(14) 1 calc R U P A 1
C114 C 0.6505(11) 0.0461(9) -0.0247(6) 0.142(5) Uani 0.687(14) 1 d D U P A 1
H11A H 0.6603 0.0776 -0.0468 0.214 Uiso 0.687(14) 1 calc R U P A 1
H11B H 0.5956 0.0323 -0.0255 0.214 Uiso 0.687(14) 1 calc R U P A 1
H11C H 0.6617 0.0667 0.0019 0.214 Uiso 0.687(14) 1 calc R U P A 1
C116 C 0.6963(18) -0.0581(19) 0.0165(13) 0.129(4) Uani 0.313(14) 1 d D U P A 2
H11J H 0.7423 -0.0849 0.0087 0.155 Uiso 0.313(14) 1 calc R U P A 2
H11K H 0.6989 -0.0508 0.0465 0.155 Uiso 0.313(14) 1 calc R U P A 2
C117 C 0.703(3) 0.009(2) -0.0055(10) 0.136(4) Uani 0.313(14) 1 d D U P A 2
H11L H 0.6646 0.0401 0.0068 0.163 Uiso 0.313(14) 1 calc R U P A 2
H11M H 0.7559 0.0272 -0.0016 0.163 Uiso 0.313(14) 1 calc R U P A 2
C118 C 0.686(3) 0.002(3) -0.0518(10) 0.146(6) Uani 0.313(14) 1 d D U P A 2
H11N H 0.6897 0.0448 -0.0651 0.219 Uiso 0.313(14) 1 calc R U P A 2
H11O H 0.7236 -0.0281 -0.0640 0.219 Uiso 0.313(14) 1 calc R U P A 2
H11P H 0.6324 -0.0153 -0.0556 0.219 Uiso 0.313(14) 1 calc R U P A 2
C121 C 0.6490(7) -0.1610(5) 0.0742(3) 0.109(3) Uani 1 1 d . U . . .
H12D H 0.6498 -0.2055 0.0860 0.130 Uiso 1 1 calc R U . . .
H12E H 0.7038 -0.1449 0.0735 0.130 Uiso 1 1 calc R U . . .
C122 C 0.6002(7) -0.1160(6) 0.1025(3) 0.118(3) Uani 1 1 d . U . . .
H12F H 0.5443 -0.1290 0.1010 0.141 Uiso 1 1 calc R U . . .
H12G H 0.6045 -0.0704 0.0928 0.141 Uiso 1 1 calc R U . . .
C123 C 0.6305(6) -0.1203(5) 0.1513(3) 0.112(3) Uani 1 1 d D U . . .
H12H H 0.5954 -0.0960 0.1700 0.134 Uiso 1 1 calc R U . . .
H12I H 0.6356 -0.1661 0.1608 0.134 Uiso 1 1 calc R U . . .
C124 C 0.7087(6) -0.0877(5) 0.1470(4) 0.117(3) Uani 1 1 d D U . . .
H12A H 0.7348 -0.0863 0.1737 0.175 Uiso 1 1 calc R U . . .
H12B H 0.7411 -0.1124 0.1276 0.175 Uiso 1 1 calc R U . . .
H12C H 0.7014 -0.0431 0.1367 0.175 Uiso 1 1 calc R U . . .
C131 C 0.5294(5) -0.1856(5) 0.0296(3) 0.096(3) Uani 1 1 d . . . . .
H13D H 0.5000 -0.1541 0.0469 0.115 Uiso 1 1 calc R U . . .
H13E H 0.5086 -0.1819 0.0014 0.115 Uiso 1 1 calc R U . . .
C132 C 0.5119(6) -0.2541(6) 0.0452(4) 0.119(4) Uani 1 1 d . . . . .
H13F H 0.5332 -0.2596 0.0733 0.142 Uiso 1 1 calc R U . . .
H13G H 0.5370 -0.2869 0.0271 0.142 Uiso 1 1 calc R U . . .
C133 C 0.4209(7) -0.2644(8) 0.0455(4) 0.144(5) Uani 1 1 d . . . . .
H13H H 0.3974 -0.2368 0.0673 0.173 Uiso 1 1 calc R U . . .
H13I H 0.3990 -0.2502 0.0189 0.173 Uiso 1 1 calc R U . . .
C134 C 0.3994(10) -0.3352(9) 0.0531(6) 0.194(7) Uani 1 1 d . . . . .
H13A H 0.3422 -0.3398 0.0531 0.291 Uiso 1 1 calc R U . . .
H13B H 0.4218 -0.3625 0.0313 0.291 Uiso 1 1 calc R U . . .
H13C H 0.4202 -0.3491 0.0797 0.291 Uiso 1 1 calc R U . . .
C141 C 0.6684(5) -0.2164(5) 0.0081(3) 0.095(3) Uani 1 1 d D U . . .
H14Q H 0.6758 -0.2517 0.0285 0.115 Uiso 0.33(2) 1 calc R U P B 2
H14R H 0.7204 -0.1959 0.0042 0.115 Uiso 0.33(2) 1 calc R U P B 2
H14D H 0.6602 -0.2592 0.0216 0.115 Uiso 0.67(2) 1 calc R U P B 1
H14E H 0.7243 -0.2044 0.0114 0.115 Uiso 0.67(2) 1 calc R U P B 1
C142 C 0.6496(15) -0.2230(10) -0.0382(5) 0.101(6) Uani 0.67(2) 1 d . . P B 1
H14F H 0.6649 -0.1822 -0.0523 0.121 Uiso 0.67(2) 1 calc R U P B 1
H14G H 0.5923 -0.2286 -0.0416 0.121 Uiso 0.67(2) 1 calc R U P B 1
C143 C 0.6926(13) -0.2816(10) -0.0586(6) 0.130(8) Uani 0.67(2) 1 d D . P B 1
H14H H 0.6873 -0.2787 -0.0888 0.156 Uiso 0.67(2) 1 calc R U P B 1
H14I H 0.7491 -0.2800 -0.0517 0.156 Uiso 0.67(2) 1 calc R U P B 1
C144 C 0.6574(15) -0.3460(11) -0.0434(10) 0.181(13) Uani 0.67(2) 1 d D . P B 1
H14A H 0.6847 -0.3826 -0.0564 0.271 Uiso 0.67(2) 1 calc R U P B 1
H14B H 0.6633 -0.3489 -0.0136 0.271 Uiso 0.67(2) 1 calc R U P B 1
H14C H 0.6016 -0.3476 -0.0506 0.271 Uiso 0.67(2) 1 calc R U P B 1
C146 C 0.649(3) -0.2509(19) -0.0331(9) 0.102(5) Uani 0.33(2) 1 d D U P B 2
H14J H 0.6575 -0.2195 -0.0557 0.123 Uiso 0.33(2) 1 calc R U P B 2
H14K H 0.5926 -0.2625 -0.0331 0.123 Uiso 0.33(2) 1 calc R U P B 2
C147 C 0.697(3) -0.313(2) -0.0419(15) 0.108(7) Uani 0.33(2) 1 d D U P B 2
H14L H 0.6815 -0.3490 -0.0230 0.130 Uiso 0.33(2) 1 calc R U P B 2
H14M H 0.7539 -0.3047 -0.0380 0.130 Uiso 0.33(2) 1 calc R U P B 2
C148 C 0.680(2) -0.335(2) -0.0899(13) 0.129(10) Uani 0.33(2) 1 d . U P B 2
H14N H 0.7094 -0.3741 -0.0966 0.193 Uiso 0.33(2) 1 calc R U P B 2
H14O H 0.6235 -0.3431 -0.0934 0.193 Uiso 0.33(2) 1 calc R U P B 2
H14P H 0.6956 -0.2990 -0.1083 0.193 Uiso 0.33(2) 1 calc R U P B 2
C211 C 0.6050(5) 0.4934(4) 0.1564(3) 0.089(3) Uani 1 1 d . . . . .
H21D H 0.6581 0.5131 0.1565 0.107 Uiso 1 1 calc R U . . .
H21E H 0.6121 0.4454 0.1548 0.107 Uiso 1 1 calc R U . . .
C212 C 0.5644(7) 0.5150(5) 0.1170(3) 0.110(3) Uani 1 1 d . . . . .
H21F H 0.5601 0.5632 0.1163 0.132 Uiso 1 1 calc R U . . .
H21G H 0.5110 0.4963 0.1156 0.132 Uiso 1 1 calc R U . . .
C213 C 0.6150(7) 0.4902(6) 0.0794(3) 0.127(4) Uani 1 1 d D . . . .
H21H H 0.6678 0.5102 0.0804 0.153 Uiso 1 1 calc R U . . .
H21I H 0.6210 0.4422 0.0809 0.153 Uiso 1 1 calc R U . . .
C214 C 0.5746(10) 0.5088(9) 0.0396(4) 0.202(8) Uani 1 1 d D . . . .
H21A H 0.6060 0.4934 0.0164 0.303 Uiso 1 1 calc R U . . .
H21B H 0.5226 0.4886 0.0386 0.303 Uiso 1 1 calc R U . . .
H21C H 0.5692 0.5564 0.0382 0.303 Uiso 1 1 calc R U . . .
C221 C 0.5741(7) 0.5854(5) 0.2056(4) 0.064(3) Uani 0.716(15) 1 d . U P C 1
H22D H 0.5756 0.5935 0.2356 0.076 Uiso 0.716(15) 1 calc R U P C 1
H22E H 0.6251 0.5996 0.1942 0.076 Uiso 0.716(15) 1 calc R U P C 1
C222 C 0.5099(7) 0.6284(5) 0.1870(4) 0.077(3) Uani 0.716(15) 1 d . . P C 1
H22F H 0.4586 0.6175 0.1996 0.092 Uiso 0.716(15) 1 calc R U P C 1
H22G H 0.5062 0.6204 0.1571 0.092 Uiso 0.716(15) 1 calc R U P C 1
C223 C 0.5296(10) 0.7006(6) 0.1951(5) 0.086(4) Uani 0.716(15) 1 d . . P C 1
H22H H 0.5796 0.7112 0.1811 0.104 Uiso 0.716(15) 1 calc R U P C 1
H22I H 0.5378 0.7068 0.2249 0.104 Uiso 0.716(15) 1 calc R U P C 1
C224 C 0.4662(12) 0.7488(7) 0.1804(5) 0.120(6) Uani 0.716(15) 1 d . . P C 1
H22A H 0.4828 0.7936 0.1865 0.180 Uiso 0.716(15) 1 calc R U P C 1
H22B H 0.4586 0.7440 0.1507 0.180 Uiso 0.716(15) 1 calc R U P C 1
H22C H 0.4168 0.7396 0.1946 0.180 Uiso 0.716(15) 1 calc R U P C 1
C225 C 0.5262(18) 0.5802(14) 0.2027(12) 0.084(8) Uani 0.284(15) 1 d D U P C 2
H22J H 0.4916 0.5899 0.1790 0.101 Uiso 0.284(15) 1 calc R U P C 2
H22K H 0.4957 0.5841 0.2284 0.101 Uiso 0.284(15) 1 calc R U P C 2
C226 C 0.5992(16) 0.6251(12) 0.2031(11) 0.092(7) Uani 0.284(15) 1 d D U P C 2
H22L H 0.6267 0.6221 0.1764 0.110 Uiso 0.284(15) 1 calc R U P C 2
H22M H 0.6358 0.6107 0.2248 0.110 Uiso 0.284(15) 1 calc R U P C 2
C227 C 0.574(2) 0.6968(13) 0.2111(12) 0.095(8) Uani 0.284(15) 1 d D U P C 2
H22N H 0.5488 0.6999 0.2383 0.114 Uiso 0.284(15) 1 calc R U P C 2
H22O H 0.6212 0.7251 0.2114 0.114 Uiso 0.284(15) 1 calc R U P C 2
C228 C 0.517(3) 0.721(3) 0.1779(15) 0.112(10) Uani 0.284(15) 1 d D U P C 2
H22P H 0.5021 0.7664 0.1837 0.169 Uiso 0.284(15) 1 calc R U P C 2
H22Q H 0.5422 0.7188 0.1509 0.169 Uiso 0.284(15) 1 calc R U P C 2
H22R H 0.4699 0.6937 0.1779 0.169 Uiso 0.284(15) 1 calc R U P C 2
C231 C 0.6178(5) 0.4775(4) 0.2310(3) 0.084(2) Uani 1 1 d . . . . .
H23D H 0.6692 0.4998 0.2306 0.101 Uiso 1 1 calc R U . . .
H23E H 0.6269 0.4315 0.2228 0.101 Uiso 1 1 calc R U . . .
C232 C 0.5872(6) 0.4779(5) 0.2753(3) 0.097(3) Uani 1 1 d . . . . .
H23F H 0.5819 0.5236 0.2847 0.117 Uiso 1 1 calc R U . . .
H23G H 0.5344 0.4576 0.2760 0.117 Uiso 1 1 calc R U . . .
C233 C 0.6410(7) 0.4411(6) 0.3045(4) 0.119(4) Uani 1 1 d . . . . .
H23H H 0.6451 0.3952 0.2952 0.143 Uiso 1 1 calc R U . . .
H23I H 0.6940 0.4606 0.3030 0.143 Uiso 1 1 calc R U . . .
C234 C 0.6141(8) 0.4418(7) 0.3490(4) 0.140(4) Uani 1 1 d . . . . .
H23A H 0.6515 0.4173 0.3659 0.210 Uiso 1 1 calc R U . . .
H23B H 0.6112 0.4870 0.3588 0.210 Uiso 1 1 calc R U . . .
H23C H 0.5622 0.4215 0.3511 0.210 Uiso 1 1 calc R U . . .
C241 C 0.485(3) 0.4831(19) 0.201(2) 0.115(10) Uani 0.39(2) 1 d D U P C 1
H24A H 0.4569 0.4964 0.1762 0.138 Uiso 0.39(2) 1 calc R U P C 1
H24B H 0.4592 0.5054 0.2247 0.138 Uiso 0.39(2) 1 calc R U P C 1
C242 C 0.4719(17) 0.4074(19) 0.2071(10) 0.118(9) Uani 0.39(2) 1 d D U P C 1
H24C H 0.4963 0.3932 0.2332 0.141 Uiso 0.39(2) 1 calc R U P C 1
H24D H 0.4980 0.3837 0.1844 0.141 Uiso 0.39(2) 1 calc R U P C 1
C243 C 0.382(2) 0.389(2) 0.2077(8) 0.127(9) Uani 0.39(2) 1 d D U P C 1
H24E H 0.3746 0.3469 0.2220 0.153 Uiso 0.39(2) 1 calc R U P C 1
H24F H 0.3524 0.4230 0.2229 0.153 Uiso 0.39(2) 1 calc R U P C 1
C244 C 0.3495(18) 0.3840(19) 0.1636(10) 0.149(10) Uani 0.39(2) 1 d D U P C 1
H24G H 0.2937 0.3727 0.1645 0.224 Uiso 0.39(2) 1 calc R U P C 1
H24H H 0.3561 0.4260 0.1495 0.224 Uiso 0.39(2) 1 calc R U P C 1
H24I H 0.3782 0.3501 0.1486 0.224 Uiso 0.39(2) 1 calc R U P C 1
C245 C 0.4810(11) 0.4823(7) 0.1986(11) 0.072(5) Uani 0.61(2) 1 d D U P C 2
H24J H 0.4494 0.5077 0.1786 0.086 Uiso 0.61(2) 1 calc R U P C 2
H24K H 0.4580 0.4893 0.2261 0.086 Uiso 0.61(2) 1 calc R U P C 2
C246 C 0.4745(9) 0.4075(7) 0.1875(7) 0.092(6) Uani 0.61(2) 1 d D U P C 2
H24L H 0.4936 0.4006 0.1591 0.111 Uiso 0.61(2) 1 calc R U P C 2
H24M H 0.5087 0.3821 0.2062 0.111 Uiso 0.61(2) 1 calc R U P C 2
C247 C 0.3878(10) 0.3813(10) 0.1910(5) 0.094(6) Uani 0.61(2) 1 d D U P C 2
H24N H 0.3513 0.4136 0.1789 0.113 Uiso 0.61(2) 1 calc R U P C 2
H24O H 0.3827 0.3401 0.1754 0.113 Uiso 0.61(2) 1 calc R U P C 2
C248 C 0.3660(13) 0.3693(11) 0.2363(5) 0.148(9) Uani 0.61(2) 1 d D U P C 2
H24P H 0.3120 0.3531 0.2380 0.221 Uiso 0.61(2) 1 calc R U P C 2
H24Q H 0.4017 0.3369 0.2481 0.221 Uiso 0.61(2) 1 calc R U P C 2
H24R H 0.3704 0.4104 0.2517 0.221 Uiso 0.61(2) 1 calc R U P C 2
C1 C 0.1986(7) 0.6975(12) 0.2034(8) 0.129(6) Uani 0.597(11) 1 d D U P D 1
H1A H 0.2022 0.7023 0.2336 0.155 Uiso 0.597(11) 1 calc R U P D 1
H1B H 0.2227 0.7365 0.1906 0.155 Uiso 0.597(11) 1 calc R U P D 1
C2 C 0.2436(9) 0.6355(10) 0.1897(5) 0.135(6) Uani 0.597(11) 1 d D U P D 1
H2A H 0.2992 0.6398 0.1980 0.162 Uiso 0.597(11) 1 calc R U P D 1
H2B H 0.2216 0.5972 0.2043 0.162 Uiso 0.597(11) 1 calc R U P D 1
C3 C 0.2400(14) 0.6227(11) 0.1432(6) 0.166(8) Uani 0.597(11) 1 d D U P D 1
H3A H 0.2570 0.6620 0.1278 0.199 Uiso 0.597(11) 1 calc R U P D 1
H3B H 0.1858 0.6117 0.1348 0.199 Uiso 0.597(11) 1 calc R U P D 1
Cl Cl 0.3054(3) 0.5549(4) 0.1329(2) 0.148(3) Uani 0.597(11) 1 d D U P D 1
C1B C 0.1889(9) 0.695(2) 0.2151(7) 0.122(7) Uani 0.403(11) 1 d D U P D 2
H1B1 H 0.2003 0.6511 0.2269 0.146 Uiso 0.403(11) 1 calc R U P D 2
H1B2 H 0.1854 0.7268 0.2377 0.146 Uiso 0.403(11) 1 calc R U P D 2
C2B C 0.2534(15) 0.7145(11) 0.1841(9) 0.137(7) Uani 0.403(11) 1 d D U P D 2
H2B1 H 0.2420 0.7593 0.1744 0.165 Uiso 0.403(11) 1 calc R U P D 2
H2B2 H 0.3041 0.7159 0.1988 0.165 Uiso 0.403(11) 1 calc R U P D 2
C3B C 0.263(2) 0.6702(12) 0.1466(8) 0.163(9) Uani 0.403(11) 1 d D U P D 2
H3B1 H 0.3033 0.6878 0.1279 0.195 Uiso 0.403(11) 1 calc R U P D 2
H3B2 H 0.2126 0.6671 0.1313 0.195 Uiso 0.403(11) 1 calc R U P D 2
ClB Cl 0.2916(11) 0.5905(8) 0.1659(7) 0.250(9) Uani 0.403(11) 1 d D U P D 2


_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
Mo1 N1 1.707(6) . ?
Mo1 O7 1.933(5) . ?
Mo1 O9 1.934(5) . ?
Mo1 O8 1.945(5) . ?
Mo1 O10 1.945(5) . ?
Mo1 O1 2.235(4) . ?
Mo2 O2 1.682(5) . ?
Mo2 O15 1.907(4) . ?
Mo2 O7 1.910(5) . ?
Mo2 O11 1.917(5) . ?
Mo2 O12 1.950(4) . ?
Mo2 O1 2.328(4) . ?
Mo3 O3 1.683(5) . ?
Mo3 O8 1.905(5) . ?
Mo3 O13 1.921(5) . ?
Mo3 O11 1.928(5) . ?
Mo3 O16 1.944(5) . ?
Mo3 O1 2.319(4) . ?
Mo4 O4 1.683(5) . ?
Mo4 O9 1.904(5) . ?
Mo4 O17 1.917(4) . ?
Mo4 O12 1.918(4) . ?
Mo4 O14 1.942(5) . ?
Mo4 O1 2.332(4) . ?
Mo5 O5 1.675(5) . ?
Mo5 O10 1.899(5) . ?
Mo5 O14 1.918(5) . ?
Mo5 O18 1.942(5) . ?
Mo5 O13 1.948(5) . ?
Mo5 O1 2.327(4) . ?
Mo6 O6 1.682(5) . ?
Mo6 O18 1.898(5) . ?
Mo6 O16 1.904(5) . ?
Mo6 O17 1.924(5) . ?
Mo6 O15 1.941(4) . ?
Mo6 O1 2.344(4) . ?
N1 C1B 1.494(13) . ?
N1 C1 1.495(12) . ?
N2 C141 1.507(10) . ?
N2 C131 1.522(11) . ?
N2 C111 1.533(12) . ?
N2 C121 1.537(10) . ?
N3 C241 1.45(4) . ?
N3 C231 1.494(10) . ?
N3 C245 1.52(2) . ?
N3 C211 1.527(9) . ?
N3 C221 1.553(11) . ?
N3 C225 1.58(3) . ?
C111 C112 1.50(2) . ?
C111 C116 1.520(10) . ?
C111 H11Q 0.9700 . ?
C111 H11R 0.9700 . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 C113 1.44(2) . ?
C112 H11F 0.9700 . ?
C112 H11G 0.9700 . ?
C113 C114 1.513(10) . ?
C113 H11H 0.9700 . ?
C113 H11I 0.9700 . ?
C114 H11A 0.9600 . ?
C114 H11B 0.9600 . ?
C114 H11C 0.9600 . ?
C116 C117 1.524(10) . ?
C116 H11J 0.9700 . ?
C116 H11K 0.9700 . ?
C117 C118 1.511(10) . ?
C117 H11L 0.9700 . ?
C117 H11M 0.9700 . ?
C118 H11N 0.9600 . ?
C118 H11O 0.9600 . ?
C118 H11P 0.9600 . ?
C121 C122 1.515(13) . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C122 C123 1.640(13) . ?
C122 H12F 0.9700 . ?
C122 H12G 0.9700 . ?
C123 C124 1.468(8) . ?
C123 H12H 0.9700 . ?
C123 H12I 0.9700 . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C131 C132 1.490(14) . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C132 C133 1.535(14) . ?
C132 H13F 0.9700 . ?
C132 H13G 0.9700 . ?
C133 C134 1.486(19) . ?
C133 H13H 0.9700 . ?
C133 H13I 0.9700 . ?
C134 H13A 0.9600 . ?
C134 H13B 0.9600 . ?
C134 H13C 0.9600 . ?
C141 C142 1.514(18) . ?
C141 C146 1.518(10) . ?
C141 H14Q 0.9700 . ?
C141 H14R 0.9700 . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C142 C143 1.53(2) . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C143 C144 1.499(10) . ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C146 C147 1.519(10) . ?
C146 H14J 0.9700 . ?
C146 H14K 0.9700 . ?
C147 C148 1.62(6) . ?
C147 H14L 0.9700 . ?
C147 H14M 0.9700 . ?
C148 H14N 0.9600 . ?
C148 H14O 0.9600 . ?
C148 H14P 0.9600 . ?
C211 C212 1.493(14) . ?
C211 H21D 0.9700 . ?
C211 H21E 0.9700 . ?
C212 C213 1.548(13) . ?
C212 H21F 0.9700 . ?
C212 H21G 0.9700 . ?
C213 C214 1.485(9) . ?
C213 H21H 0.9700 . ?
C213 H21I 0.9700 . ?
C214 H21A 0.9600 . ?
C214 H21B 0.9600 . ?
C214 H21C 0.9600 . ?
C221 C222 1.499(16) . ?
C221 H22D 0.9700 . ?
C221 H22E 0.9700 . ?
C222 C223 1.507(17) . ?
C222 H22F 0.9700 . ?
C222 H22G 0.9700 . ?
C223 C224 1.51(2) . ?
C223 H22H 0.9700 . ?
C223 H22I 0.9700 . ?
C224 H22A 0.9600 . ?
C224 H22B 0.9600 . ?
C224 H22C 0.9600 . ?
C225 C226 1.517(10) . ?
C225 H22J 0.9700 . ?
C225 H22K 0.9700 . ?
C226 C227 1.518(10) . ?
C226 H22L 0.9700 . ?
C226 H22M 0.9700 . ?
C227 C228 1.509(10) . ?
C227 H22N 0.9700 . ?
C227 H22O 0.9700 . ?
C228 H22P 0.9600 . ?
C228 H22Q 0.9600 . ?
C228 H22R 0.9600 . ?
C231 C232 1.505(11) . ?
C231 H23D 0.9700 . ?
C231 H23E 0.9700 . ?
C232 C233 1.490(12) . ?
C232 H23F 0.9700 . ?
C232 H23G 0.9700 . ?
C233 C234 1.490(14) . ?
C233 H23H 0.9700 . ?
C233 H23I 0.9700 . ?
C234 H23A 0.9600 . ?
C234 H23B 0.9600 . ?
C234 H23C 0.9600 . ?
C241 C242 1.545(17) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C242 C243 1.548(16) . ?
C242 H24C 0.9700 . ?
C242 H24D 0.9700 . ?
C243 C244 1.511(10) . ?
C243 H24E 0.9700 . ?
C243 H24F 0.9700 . ?
C244 H24G 0.9600 . ?
C244 H24H 0.9600 . ?
C244 H24I 0.9600 . ?
C245 C246 1.546(16) . ?
C245 H24J 0.9700 . ?
C245 H24K 0.9700 . ?
C246 C247 1.545(14) . ?
C246 H24L 0.9700 . ?
C246 H24M 0.9700 . ?
C247 C248 1.512(13) . ?
C247 H24N 0.9700 . ?
C247 H24O 0.9700 . ?
C248 H24P 0.9600 . ?
C248 H24Q 0.9600 . ?
C248 H24R 0.9600 . ?
C1 C2 1.518(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.508(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 Cl 1.776(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1B C2B 1.515(14) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.500(13) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B ClB 1.780(13) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?

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 Mo1 O7 101.9(3) . . ?
N1 Mo1 O9 102.6(3) . . ?
O7 Mo1 O9 88.2(2) . . ?
N1 Mo1 O8 100.9(3) . . ?
O7 Mo1 O8 88.2(2) . . ?
O9 Mo1 O8 156.44(19) . . ?
N1 Mo1 O10 102.1(3) . . ?
O7 Mo1 O10 156.01(19) . . ?
O9 Mo1 O10 87.1(2) . . ?
O8 Mo1 O10 86.8(2) . . ?
N1 Mo1 O1 178.9(3) . . ?
O7 Mo1 O1 78.27(16) . . ?
O9 Mo1 O1 78.49(17) . . ?
O8 Mo1 O1 77.98(17) . . ?
O10 Mo1 O1 77.74(17) . . ?
O2 Mo2 O15 103.0(2) . . ?
O2 Mo2 O7 103.5(3) . . ?
O15 Mo2 O7 153.5(2) . . ?
O2 Mo2 O11 104.3(2) . . ?
O15 Mo2 O11 87.67(19) . . ?
O7 Mo2 O11 87.1(2) . . ?
O2 Mo2 O12 102.6(2) . . ?
O15 Mo2 O12 87.3(2) . . ?
O7 Mo2 O12 85.8(2) . . ?
O11 Mo2 O12 153.06(19) . . ?
O2 Mo2 O1 179.5(2) . . ?
O15 Mo2 O1 77.13(15) . . ?
O7 Mo2 O1 76.38(17) . . ?
O11 Mo2 O1 76.22(16) . . ?
O12 Mo2 O1 76.86(16) . . ?
O3 Mo3 O8 104.1(3) . . ?
O3 Mo3 O13 103.7(3) . . ?
O8 Mo3 O13 88.1(2) . . ?
O3 Mo3 O11 103.8(2) . . ?
O8 Mo3 O11 87.1(2) . . ?
O13 Mo3 O11 152.4(2) . . ?
O3 Mo3 O16 102.8(3) . . ?
O8 Mo3 O16 153.1(2) . . ?
O13 Mo3 O16 86.2(2) . . ?
O11 Mo3 O16 85.9(2) . . ?
O3 Mo3 O1 179.2(3) . . ?
O8 Mo3 O1 76.65(17) . . ?
O13 Mo3 O1 76.16(18) . . ?
O11 Mo3 O1 76.26(16) . . ?
O16 Mo3 O1 76.43(17) . . ?
O4 Mo4 O9 103.1(3) . . ?
O4 Mo4 O17 103.9(3) . . ?
O9 Mo4 O17 153.0(2) . . ?
O4 Mo4 O12 103.0(2) . . ?
O9 Mo4 O12 87.6(2) . . ?
O17 Mo4 O12 87.3(2) . . ?
O4 Mo4 O14 102.9(2) . . ?
O9 Mo4 O14 87.1(2) . . ?
O17 Mo4 O14 86.1(2) . . ?
O12 Mo4 O14 154.04(19) . . ?
O4 Mo4 O1 179.5(2) . . ?
O9 Mo4 O1 76.60(18) . . ?
O17 Mo4 O1 76.43(16) . . ?
O12 Mo4 O1 77.35(16) . . ?
O14 Mo4 O1 76.70(17) . . ?
O5 Mo5 O10 105.1(3) . . ?
O5 Mo5 O14 103.7(3) . . ?
O10 Mo5 O14 88.7(2) . . ?
O5 Mo5 O18 102.2(3) . . ?
O10 Mo5 O18 152.6(2) . . ?
O14 Mo5 O18 86.5(2) . . ?
O5 Mo5 O13 103.5(3) . . ?
O10 Mo5 O13 87.2(2) . . ?
O14 Mo5 O13 152.65(19) . . ?
O18 Mo5 O13 84.8(2) . . ?
O5 Mo5 O1 178.2(3) . . ?
O10 Mo5 O1 76.33(17) . . ?
O14 Mo5 O1 77.27(16) . . ?
O18 Mo5 O1 76.27(17) . . ?
O13 Mo5 O1 75.49(17) . . ?
O6 Mo6 O18 104.4(3) . . ?
O6 Mo6 O16 104.2(3) . . ?
O18 Mo6 O16 88.1(2) . . ?
O6 Mo6 O17 103.2(3) . . ?
O18 Mo6 O17 87.2(2) . . ?
O16 Mo6 O17 152.50(19) . . ?
O6 Mo6 O15 102.8(2) . . ?
O18 Mo6 O15 152.74(19) . . ?
O16 Mo6 O15 86.3(2) . . ?
O17 Mo6 O15 85.5(2) . . ?
O6 Mo6 O1 178.7(2) . . ?
O18 Mo6 O1 76.64(18) . . ?
O16 Mo6 O1 76.52(17) . . ?
O17 Mo6 O1 76.03(16) . . ?
O15 Mo6 O1 76.11(15) . . ?
Mo1 O1 Mo3 90.72(13) . . ?
Mo1 O1 Mo5 90.70(13) . . ?
Mo3 O1 Mo5 90.82(14) . . ?
Mo1 O1 Mo2 90.46(14) . . ?
Mo3 O1 Mo2 90.04(13) . . ?
Mo5 O1 Mo2 178.55(18) . . ?
Mo1 O1 Mo4 90.10(14) . . ?
Mo3 O1 Mo4 179.10(18) . . ?
Mo5 O1 Mo4 89.55(13) . . ?
Mo2 O1 Mo4 89.58(14) . . ?
Mo1 O1 Mo6 179.6(2) . . ?
Mo3 O1 Mo6 89.66(13) . . ?
Mo5 O1 Mo6 89.41(13) . . ?
Mo2 O1 Mo6 89.42(12) . . ?
Mo4 O1 Mo6 89.52(13) . . ?
Mo2 O7 Mo1 114.9(2) . . ?
Mo3 O8 Mo1 114.6(2) . . ?
Mo4 O9 Mo1 114.8(2) . . ?
Mo5 O10 Mo1 115.2(2) . . ?
Mo2 O11 Mo3 117.5(2) . . ?
Mo4 O12 Mo2 116.2(2) . . ?
Mo3 O13 Mo5 117.5(2) . . ?
Mo5 O14 Mo4 116.5(2) . . ?
Mo2 O15 Mo6 117.3(2) . . ?
Mo6 O16 Mo3 117.4(2) . . ?
Mo4 O17 Mo6 118.0(2) . . ?
Mo6 O18 Mo5 117.7(2) . . ?
C1B N1 Mo1 170.3(13) . . ?
C1 N1 Mo1 173.5(11) . . ?
C141 N2 C131 111.3(7) . . ?
C141 N2 C111 112.0(8) . . ?
C131 N2 C111 106.8(7) . . ?
C141 N2 C121 104.6(6) . . ?
C131 N2 C121 109.8(7) . . ?
C111 N2 C121 112.4(8) . . ?
C241 N3 C231 110(3) . . ?
C231 N3 C245 113.0(12) . . ?
C241 N3 C211 112(3) . . ?
C231 N3 C211 106.0(6) . . ?
C245 N3 C211 109.2(14) . . ?
C241 N3 C221 115.3(19) . . ?
C231 N3 C221 105.4(7) . . ?
C211 N3 C221 107.2(6) . . ?
C231 N3 C225 124.6(15) . . ?
C245 N3 C225 85.8(12) . . ?
C211 N3 C225 116.3(13) . . ?
C112 C111 N2 116.5(11) . . ?
C116 C111 N2 113.3(16) . . ?
C116 C111 H11Q 108.9 . . ?
N2 C111 H11Q 108.9 . . ?
C116 C111 H11R 108.9 . . ?
N2 C111 H11R 108.9 . . ?
H11Q C111 H11R 107.7 . . ?
C112 C111 H11D 108.2 . . ?
N2 C111 H11D 108.2 . . ?
C112 C111 H11E 108.2 . . ?
N2 C111 H11E 108.2 . . ?
H11D C111 H11E 107.3 . . ?
C113 C112 C111 114.4(17) . . ?
C113 C112 H11F 108.7 . . ?
C111 C112 H11F 108.7 . . ?
C113 C112 H11G 108.7 . . ?
C111 C112 H11G 108.7 . . ?
H11F C112 H11G 107.6 . . ?
C112 C113 C114 122(2) . . ?
C112 C113 H11H 106.8 . . ?
C114 C113 H11H 106.8 . . ?
C112 C113 H11I 106.8 . . ?
C114 C113 H11I 106.8 . . ?
H11H C113 H11I 106.7 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C111 C116 C117 115(3) . . ?
C111 C116 H11J 108.6 . . ?
C117 C116 H11J 108.6 . . ?
C111 C116 H11K 108.6 . . ?
C117 C116 H11K 108.6 . . ?
H11J C116 H11K 107.5 . . ?
C118 C117 C116 111(4) . . ?
C118 C117 H11L 109.5 . . ?
C116 C117 H11L 109.5 . . ?
C118 C117 H11M 109.5 . . ?
C116 C117 H11M 109.5 . . ?
H11L C117 H11M 108.1 . . ?
C117 C118 H11N 109.5 . . ?
C117 C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
C117 C118 H11P 109.5 . . ?
H11N C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
C122 C121 N2 113.4(7) . . ?
C122 C121 H12D 108.9 . . ?
N2 C121 H12D 108.9 . . ?
C122 C121 H12E 108.9 . . ?
N2 C121 H12E 108.9 . . ?
H12D C121 H12E 107.7 . . ?
C121 C122 C123 111.6(8) . . ?
C121 C122 H12F 109.3 . . ?
C123 C122 H12F 109.3 . . ?
C121 C122 H12G 109.3 . . ?
C123 C122 H12G 109.3 . . ?
H12F C122 H12G 108.0 . . ?
C124 C123 C122 99.4(9) . . ?
C124 C123 H12H 111.9 . . ?
C122 C123 H12H 111.9 . . ?
C124 C123 H12I 111.9 . . ?
C122 C123 H12I 111.9 . . ?
H12H C123 H12I 109.6 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C132 C131 N2 116.5(7) . . ?
C132 C131 H13D 108.2 . . ?
N2 C131 H13D 108.2 . . ?
C132 C131 H13E 108.2 . . ?
N2 C131 H13E 108.2 . . ?
H13D C131 H13E 107.3 . . ?
C131 C132 C133 108.6(10) . . ?
C131 C132 H13F 110.0 . . ?
C133 C132 H13F 110.0 . . ?
C131 C132 H13G 110.0 . . ?
C133 C132 H13G 110.0 . . ?
H13F C132 H13G 108.3 . . ?
C134 C133 C132 111.7(13) . . ?
C134 C133 H13H 109.3 . . ?
C132 C133 H13H 109.3 . . ?
C134 C133 H13I 109.3 . . ?
C132 C133 H13I 109.3 . . ?
H13H C133 H13I 107.9 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
N2 C141 C142 112.1(10) . . ?
N2 C141 C146 125.2(17) . . ?
N2 C141 H14Q 106.0 . . ?
C146 C141 H14Q 106.0 . . ?
N2 C141 H14R 106.0 . . ?
C146 C141 H14R 106.0 . . ?
H14Q C141 H14R 106.3 . . ?
N2 C141 H14D 109.2 . . ?
C142 C141 H14D 109.2 . . ?
N2 C141 H14E 109.2 . . ?
C142 C141 H14E 109.2 . . ?
H14D C141 H14E 107.9 . . ?
C141 C142 C143 112.7(16) . . ?
C141 C142 H14F 109.1 . . ?
C143 C142 H14F 109.1 . . ?
C141 C142 H14G 109.1 . . ?
C143 C142 H14G 109.1 . . ?
H14F C142 H14G 107.8 . . ?
C144 C143 C142 109.9(17) . . ?
C144 C143 H14H 109.7 . . ?
C142 C143 H14H 109.7 . . ?
C144 C143 H14I 109.7 . . ?
C142 C143 H14I 109.7 . . ?
H14H C143 H14I 108.2 . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C141 C146 C147 115(3) . . ?
C141 C146 H14J 108.5 . . ?
C147 C146 H14J 108.5 . . ?
C141 C146 H14K 108.5 . . ?
C147 C146 H14K 108.5 . . ?
H14J C146 H14K 107.5 . . ?
C146 C147 C148 107(3) . . ?
C146 C147 H14L 110.3 . . ?
C148 C147 H14L 110.3 . . ?
C146 C147 H14M 110.3 . . ?
C148 C147 H14M 110.3 . . ?
H14L C147 H14M 108.5 . . ?
C147 C148 H14N 109.5 . . ?
C147 C148 H14O 109.5 . . ?
H14N C148 H14O 109.5 . . ?
C147 C148 H14P 109.5 . . ?
H14N C148 H14P 109.5 . . ?
H14O C148 H14P 109.5 . . ?
C212 C211 N3 119.0(8) . . ?
C212 C211 H21D 107.6 . . ?
N3 C211 H21D 107.6 . . ?
C212 C211 H21E 107.6 . . ?
N3 C211 H21E 107.6 . . ?
H21D C211 H21E 107.0 . . ?
C211 C212 C213 108.1(9) . . ?
C211 C212 H21F 110.1 . . ?
C213 C212 H21F 110.1 . . ?
C211 C212 H21G 110.1 . . ?
C213 C212 H21G 110.1 . . ?
H21F C212 H21G 108.4 . . ?
C214 C213 C212 109.5(10) . . ?
C214 C213 H21H 109.8 . . ?
C212 C213 H21H 109.8 . . ?
C214 C213 H21I 109.8 . . ?
C212 C213 H21I 109.8 . . ?
H21H C213 H21I 108.2 . . ?
C213 C214 H21A 109.5 . . ?
C213 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C213 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C222 C221 N3 116.5(9) . . ?
C222 C221 H22D 108.2 . . ?
N3 C221 H22D 108.2 . . ?
C222 C221 H22E 108.2 . . ?
N3 C221 H22E 108.2 . . ?
H22D C221 H22E 107.3 . . ?
C221 C222 C223 109.2(11) . . ?
C221 C222 H22F 109.8 . . ?
C223 C222 H22F 109.8 . . ?
C221 C222 H22G 109.8 . . ?
C223 C222 H22G 109.8 . . ?
H22F C222 H22G 108.3 . . ?
C222 C223 C224 114.2(14) . . ?
C222 C223 H22H 108.7 . . ?
C224 C223 H22H 108.7 . . ?
C222 C223 H22I 108.7 . . ?
C224 C223 H22I 108.7 . . ?
H22H C223 H22I 107.6 . . ?
C223 C224 H22A 109.5 . . ?
C223 C224 H22B 109.5 . . ?
H22A C224 H22B 109.5 . . ?
C223 C224 H22C 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
C226 C225 N3 102(2) . . ?
C226 C225 H22J 111.5 . . ?
N3 C225 H22J 111.5 . . ?
C226 C225 H22K 111.5 . . ?
N3 C225 H22K 111.5 . . ?
H22J C225 H22K 109.3 . . ?
C225 C226 C227 110(3) . . ?
C225 C226 H22L 109.7 . . ?
C227 C226 H22L 109.7 . . ?
C225 C226 H22M 109.7 . . ?
C227 C226 H22M 109.7 . . ?
H22L C226 H22M 108.2 . . ?
C228 C227 C226 111(4) . . ?
C228 C227 H22N 109.4 . . ?
C226 C227 H22N 109.4 . . ?
C228 C227 H22O 109.4 . . ?
C226 C227 H22O 109.4 . . ?
H22N C227 H22O 108.0 . . ?
C227 C228 H22P 109.5 . . ?
C227 C228 H22Q 109.5 . . ?
H22P C228 H22Q 109.5 . . ?
C227 C228 H22R 109.5 . . ?
H22P C228 H22R 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
N3 C231 C232 117.0(7) . . ?
N3 C231 H23D 108.0 . . ?
C232 C231 H23D 108.0 . . ?
N3 C231 H23E 108.0 . . ?
C232 C231 H23E 108.0 . . ?
H23D C231 H23E 107.3 . . ?
C233 C232 C231 112.4(8) . . ?
C233 C232 H23F 109.1 . . ?
C231 C232 H23F 109.1 . . ?
C233 C232 H23G 109.1 . . ?
C231 C232 H23G 109.1 . . ?
H23F C232 H23G 107.9 . . ?
C234 C233 C232 114.2(9) . . ?
C234 C233 H23H 108.7 . . ?
C232 C233 H23H 108.7 . . ?
C234 C233 H23I 108.7 . . ?
C232 C233 H23I 108.7 . . ?
H23H C233 H23I 107.6 . . ?
C233 C234 H23A 109.5 . . ?
C233 C234 H23B 109.5 . . ?
H23A C234 H23B 109.5 . . ?
C233 C234 H23C 109.5 . . ?
H23A C234 H23C 109.5 . . ?
H23B C234 H23C 109.5 . . ?
N3 C241 C242 120(3) . . ?
N3 C241 H24A 107.4 . . ?
C242 C241 H24A 107.4 . . ?
N3 C241 H24B 107.4 . . ?
C242 C241 H24B 107.4 . . ?
H24A C241 H24B 106.9 . . ?
C241 C242 C243 111.9(15) . . ?
C241 C242 H24C 109.2 . . ?
C243 C242 H24C 109.2 . . ?
C241 C242 H24D 109.2 . . ?
C243 C242 H24D 109.2 . . ?
H24C C242 H24D 107.9 . . ?
C244 C243 C242 110.7(16) . . ?
C244 C243 H24E 109.5 . . ?
C242 C243 H24E 109.5 . . ?
C244 C243 H24F 109.5 . . ?
C242 C243 H24F 109.5 . . ?
H24E C243 H24F 108.1 . . ?
C243 C244 H24G 109.5 . . ?
C243 C244 H24H 109.5 . . ?
H24G C244 H24H 109.5 . . ?
C243 C244 H24I 109.5 . . ?
H24G C244 H24I 109.5 . . ?
H24H C244 H24I 109.5 . . ?
N3 C245 C246 114.1(12) . . ?
N3 C245 H24J 108.7 . . ?
C246 C245 H24J 108.7 . . ?
N3 C245 H24K 108.7 . . ?
C246 C245 H24K 108.7 . . ?
H24J C245 H24K 107.6 . . ?
C247 C246 C245 112.2(10) . . ?
C247 C246 H24L 109.2 . . ?
C245 C246 H24L 109.2 . . ?
C247 C246 H24M 109.2 . . ?
C245 C246 H24M 109.2 . . ?
H24L C246 H24M 107.9 . . ?
C248 C247 C246 110.5(13) . . ?
C248 C247 H24N 109.6 . . ?
C246 C247 H24N 109.6 . . ?
C248 C247 H24O 109.6 . . ?
C246 C247 H24O 109.6 . . ?
H24N C247 H24O 108.1 . . ?
C247 C248 H24P 109.5 . . ?
C247 C248 H24Q 109.5 . . ?
H24P C248 H24Q 109.5 . . ?
C247 C248 H24R 109.5 . . ?
H24P C248 H24R 109.5 . . ?
H24Q C248 H24R 109.5 . . ?
N1 C1 C2 110.4(12) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C1 113.7(13) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 Cl 106.7(10) . . ?
C2 C3 H3A 110.4 . . ?
Cl C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
Cl C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N1 C1B C2B 105.9(17) . . ?
N1 C1B H1B1 110.6 . . ?
C2B C1B H1B1 110.6 . . ?
N1 C1B H1B2 110.6 . . ?
C2B C1B H1B2 110.6 . . ?
H1B1 C1B H1B2 108.7 . . ?
C3B C2B C1B 116.0(17) . . ?
C3B C2B H2B1 108.3 . . ?
C1B C2B H2B1 108.3 . . ?
C3B C2B H2B2 108.3 . . ?
C1B C2B H2B2 108.3 . . ?
H2B1 C2B H2B2 107.4 . . ?
C2B C3B ClB 106.4(13) . . ?
C2B C3B H3B1 110.4 . . ?
ClB C3B H3B1 110.4 . . ?
C2B C3B H3B2 110.4 . . ?
ClB C3B H3B2 110.4 . . ?
H3B1 C3B H3B2 108.6 . . ?

_refine_diff_density_max         2.404
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 863194'
_audit_update_record             
;
2015-06-14 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '  (I C3 H6 N Mo6 O18), 2(C16 H36 N)'
_chemical_formula_sum            'C35 H78 I Mo6 N3 O18'
_chemical_formula_weight         1531.54

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.882(3)
_cell_length_b                   20.088(4)
_cell_length_c                   31.929(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10828(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    62846
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             6064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.982
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   
;
(SADABS, Sheldrick 1996)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_reflns_number            85490
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10624
_reflns_number_gt                7742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The  four butyl chains bonded to N2 and one butyl chain bonded to N3 were
 refined as the disorder model at two different positions with the occupancy
 number constrained to 1, respectively. The iodopropyl group was refined as
 an disorder model at  two positions with their occupacy number constrained
 to 1 (which is near to 0.5), respectively. All the H atoms were generated 
from their bonded C atoms at the corresponding geometry positions and refined
 as the riding model.   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+68.5813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10624
_refine_ls_number_parameters     827
_refine_ls_number_restraints     692
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.01600(4) -0.31345(4) 0.17261(3) 0.0737(2) Uani 1 1 d . . . . .
Mo2 Mo 0.86468(4) -0.40757(3) 0.19195(2) 0.0602(2) Uani 1 1 d . . . . .
Mo3 Mo 0.94237(5) -0.40304(4) 0.09751(3) 0.0720(2) Uani 1 1 d . . . . .
Mo4 Mo 0.84645(4) -0.24469(3) 0.19093(2) 0.05938(19) Uani 1 1 d . . . . .
Mo5 Mo 0.92310(5) -0.23918(4) 0.09655(3) 0.0710(2) Uani 1 1 d . . . . .
Mo6 Mo 0.76854(4) -0.33430(4) 0.11504(2) 0.0612(2) Uani 1 1 d . . . . .
O1 O 0.8951(3) -0.3234(2) 0.14392(16) 0.0501(11) Uani 1 1 d . . . . .
O2 O 0.8421(4) -0.4681(3) 0.2270(2) 0.0868(19) Uani 1 1 d . . . . .
O3 O 0.9745(5) -0.4606(3) 0.0633(2) 0.103(2) Uani 1 1 d . . . . .
O4 O 0.8116(4) -0.1875(3) 0.2249(2) 0.0860(19) Uani 1 1 d . . . . .
O5 O 0.9421(5) -0.1794(3) 0.0614(2) 0.108(3) Uani 1 1 d . . . . .
O6 O 0.6769(4) -0.3419(3) 0.0951(2) 0.093(2) Uani 1 1 d . . . . .
O7 O 0.9709(3) -0.3832(3) 0.2065(2) 0.0754(17) Uani 1 1 d . . . . .
O8 O 1.0338(3) -0.3793(3) 0.1290(2) 0.0839(19) Uani 1 1 d . . . . .
O9 O 0.9564(3) -0.2500(3) 0.2047(2) 0.0732(16) Uani 1 1 d . . . . .
O10 O 1.0182(3) -0.2475(3) 0.1279(2) 0.0789(17) Uani 1 1 d . . . . .
O11 O 0.9090(3) -0.4546(3) 0.14524(19) 0.0669(15) Uani 1 1 d . . . . .
O12 O 0.8331(3) -0.3271(3) 0.22097(17) 0.0660(14) Uani 1 1 d . . . . .
O13 O 0.9531(4) -0.3204(3) 0.06730(19) 0.0821(18) Uani 1 1 d . . . . .
O14 O 0.8774(3) -0.1918(2) 0.14251(19) 0.0656(14) Uani 1 1 d . . . . .
O15 O 0.7698(3) -0.3995(2) 0.16010(18) 0.0613(13) Uani 1 1 d . . . . .
O16 O 0.8308(4) -0.3961(3) 0.08392(18) 0.0741(16) Uani 1 1 d . . . . .
O17 O 0.7552(3) -0.2693(3) 0.15877(19) 0.0648(14) Uani 1 1 d . . . . .
O18 O 0.8154(4) -0.2648(3) 0.08281(19) 0.0768(17) Uani 1 1 d . . . . .
N1 N 1.1090(4) -0.3062(5) 0.1938(3) 0.102(3) Uani 1 1 d D U . . .
N2 N 0.6158(5) -0.1663(4) 0.0297(2) 0.093(2) Uani 1 1 d D U . . .
N3 N 0.5706(4) 0.5082(3) 0.1991(2) 0.072(2) Uani 1 1 d . . . . .
C111 C 0.615(3) -0.1018(15) 0.0046(15) 0.128(10) Uani 0.67(3) 1 d D U P A 1
H11A H 0.5932 -0.1113 -0.0228 0.154 Uiso 0.67(3) 1 calc R U P A 1
H11B H 0.5800 -0.0708 0.0184 0.154 Uiso 0.67(3) 1 calc R U P A 1
C112 C 0.691(3) -0.0688(18) -0.0014(13) 0.177(12) Uani 0.67(3) 1 d . U P A 1
H11C H 0.7308 -0.1026 -0.0076 0.212 Uiso 0.67(3) 1 calc R U P A 1
H11D H 0.7065 -0.0480 0.0248 0.212 Uiso 0.67(3) 1 calc R U P A 1
C113 C 0.695(2) -0.0120(13) -0.0385(12) 0.181(11) Uani 0.67(3) 1 d D U P A 1
H11E H 0.7491 -0.0076 -0.0489 0.217 Uiso 0.67(3) 1 calc R U P A 1
H11F H 0.6610 -0.0240 -0.0616 0.217 Uiso 0.67(3) 1 calc R U P A 1
C114 C 0.668(3) 0.0519(15) -0.0188(12) 0.225(17) Uani 0.67(3) 1 d D U P A 1
H11G H 0.6697 0.0869 -0.0393 0.337 Uiso 0.67(3) 1 calc R U P A 1
H11H H 0.6154 0.0467 -0.0085 0.337 Uiso 0.67(3) 1 calc R U P A 1
H11I H 0.7030 0.0631 0.0041 0.337 Uiso 0.67(3) 1 calc R U P A 1
C121 C 0.6406(9) -0.1650(9) 0.0756(4) 0.078(4) Uani 0.696(16) 1 d D U P A 1
H12A H 0.6371 -0.2101 0.0864 0.093 Uiso 0.696(16) 1 calc R U P A 1
H12B H 0.6958 -0.1519 0.0769 0.093 Uiso 0.696(16) 1 calc R U P A 1
C122 C 0.5953(8) -0.1212(8) 0.1036(4) 0.078(4) Uani 0.696(16) 1 d D U P A 1
H12C H 0.5410 -0.1367 0.1050 0.093 Uiso 0.696(16) 1 calc R U P A 1
H12D H 0.5949 -0.0765 0.0921 0.093 Uiso 0.696(16) 1 calc R U P A 1
C123 C 0.6297(7) -0.1191(7) 0.1478(4) 0.075(4) Uani 0.696(16) 1 d D U P A 1
H12E H 0.5946 -0.0934 0.1656 0.089 Uiso 0.696(16) 1 calc R U P A 1
H12F H 0.6321 -0.1640 0.1588 0.089 Uiso 0.696(16) 1 calc R U P A 1
C124 C 0.7106(8) -0.0892(9) 0.1494(6) 0.093(5) Uani 0.696(16) 1 d D U P A 1
H12G H 0.7292 -0.0891 0.1778 0.140 Uiso 0.696(16) 1 calc R U P A 1
H12H H 0.7460 -0.1149 0.1324 0.140 Uiso 0.696(16) 1 calc R U P A 1
H12I H 0.7086 -0.0443 0.1392 0.140 Uiso 0.696(16) 1 calc R U P A 1
C131 C 0.5294(7) -0.1873(12) 0.0311(5) 0.111(5) Uani 0.920(16) 1 d D U P A 1
H13A H 0.5075 -0.1823 0.0032 0.133 Uiso 0.920(16) 1 calc R U P A 1
H13B H 0.5012 -0.1567 0.0493 0.133 Uiso 0.920(16) 1 calc R U P A 1
C132 C 0.5125(8) -0.2580(10) 0.0460(6) 0.136(5) Uani 0.920(16) 1 d . U P A 1
H13C H 0.5327 -0.2643 0.0741 0.164 Uiso 0.920(16) 1 calc R U P A 1
H13D H 0.5382 -0.2899 0.0277 0.164 Uiso 0.920(16) 1 calc R U P A 1
C133 C 0.4212(10) -0.2683(13) 0.0452(7) 0.170(8) Uani 0.920(16) 1 d . U P A 1
H13E H 0.3970 -0.2432 0.0678 0.204 Uiso 0.920(16) 1 calc R U P A 1
H13F H 0.3999 -0.2522 0.0189 0.204 Uiso 0.920(16) 1 calc R U P A 1
C134 C 0.4032(15) -0.3375(13) 0.0499(9) 0.239(13) Uani 0.920(16) 1 d . U P A 1
H13G H 0.3468 -0.3437 0.0494 0.359 Uiso 0.920(16) 1 calc R U P A 1
H13H H 0.4268 -0.3622 0.0274 0.359 Uiso 0.920(16) 1 calc R U P A 1
H13I H 0.4239 -0.3532 0.0761 0.359 Uiso 0.920(16) 1 calc R U P A 1
C141 C 0.6643(16) -0.220(2) 0.0082(15) 0.093(7) Uani 0.62(2) 1 d D U P A 1
H14A H 0.6528 -0.2629 0.0208 0.111 Uiso 0.62(2) 1 calc R U P A 1
H14B H 0.7203 -0.2110 0.0119 0.111 Uiso 0.62(2) 1 calc R U P A 1
C142 C 0.6450(18) -0.2226(13) -0.0387(7) 0.108(6) Uani 0.62(2) 1 d . U P A 1
H14C H 0.6637 -0.1824 -0.0523 0.130 Uiso 0.62(2) 1 calc R U P A 1
H14D H 0.5882 -0.2258 -0.0428 0.130 Uiso 0.62(2) 1 calc R U P A 1
C143 C 0.6873(17) -0.2853(12) -0.0582(8) 0.135(9) Uani 0.62(2) 1 d D U P A 1
H14E H 0.6805 -0.2855 -0.0884 0.162 Uiso 0.62(2) 1 calc R U P A 1
H14F H 0.7436 -0.2839 -0.0522 0.162 Uiso 0.62(2) 1 calc R U P A 1
C144 C 0.6514(19) -0.3475(12) -0.0396(10) 0.170(13) Uani 0.62(2) 1 d D U P A 1
H14H H 0.6768 -0.3860 -0.0514 0.255 Uiso 0.62(2) 1 calc R U P A 1
H14I H 0.6587 -0.3472 -0.0098 0.255 Uiso 0.62(2) 1 calc R U P A 1
H14G H 0.5958 -0.3488 -0.0459 0.255 Uiso 0.62(2) 1 calc R U P A 1
C211 C 0.6097(6) 0.4914(5) 0.1576(3) 0.082(3) Uani 1 1 d . U . . .
H21A H 0.6617 0.5119 0.1574 0.098 Uiso 1 1 calc R U . . .
H21B H 0.6178 0.4436 0.1567 0.098 Uiso 1 1 calc R U . . .
C212 C 0.5688(7) 0.5109(6) 0.1187(4) 0.105(3) Uani 1 1 d . U . . .
H21C H 0.5622 0.5589 0.1180 0.126 Uiso 1 1 calc R U . . .
H21D H 0.5166 0.4907 0.1179 0.126 Uiso 1 1 calc R U . . .
C213 C 0.6166(8) 0.4884(6) 0.0802(4) 0.118(4) Uani 1 1 d . U . . .
H21E H 0.6687 0.5087 0.0813 0.141 Uiso 1 1 calc R U . . .
H21F H 0.6235 0.4405 0.0814 0.141 Uiso 1 1 calc R U . . .
C214 C 0.5787(11) 0.5060(10) 0.0404(5) 0.185(8) Uani 1 1 d . U . . .
H21G H 0.6110 0.4908 0.0176 0.278 Uiso 1 1 calc R U . . .
H21H H 0.5276 0.4852 0.0389 0.278 Uiso 1 1 calc R U . . .
H21I H 0.5727 0.5534 0.0388 0.278 Uiso 1 1 calc R U . . .
C221 C 0.5778(7) 0.5841(5) 0.2069(4) 0.067(3) Uani 0.796(13) 1 d D U P B 1
H22A H 0.5763 0.5916 0.2369 0.080 Uiso 0.796(13) 1 calc R U P B 1
H22B H 0.6294 0.5985 0.1971 0.080 Uiso 0.796(13) 1 calc R U P B 1
C222 C 0.5157(7) 0.6279(5) 0.1868(4) 0.080(3) Uani 0.796(13) 1 d D U P B 1
H22C H 0.4641 0.6176 0.1984 0.096 Uiso 0.796(13) 1 calc R U P B 1
H22D H 0.5139 0.6193 0.1569 0.096 Uiso 0.796(13) 1 calc R U P B 1
C223 C 0.5352(11) 0.7019(8) 0.1945(5) 0.086(4) Uani 0.796(13) 1 d . U P B 1
H22E H 0.5439 0.7089 0.2243 0.103 Uiso 0.796(13) 1 calc R U P B 1
H22F H 0.5839 0.7132 0.1800 0.103 Uiso 0.796(13) 1 calc R U P B 1
C224 C 0.4730(10) 0.7452(7) 0.1805(5) 0.115(5) Uani 0.796(13) 1 d . U P B 1
H22G H 0.4875 0.7906 0.1858 0.172 Uiso 0.796(13) 1 calc R U P B 1
H22H H 0.4649 0.7391 0.1509 0.172 Uiso 0.796(13) 1 calc R U P B 1
H22I H 0.4250 0.7349 0.1952 0.172 Uiso 0.796(13) 1 calc R U P B 1
C225 C 0.531(3) 0.579(2) 0.2040(17) 0.070(9) Uani 0.204(13) 1 d . U P B 2
H22J H 0.4938 0.5879 0.1816 0.084 Uiso 0.204(13) 1 calc R U P B 2
H22K H 0.5041 0.5834 0.2307 0.084 Uiso 0.204(13) 1 calc R U P B 2
C226 C 0.600(3) 0.626(3) 0.2017(18) 0.085(8) Uani 0.204(13) 1 d . U P B 2
H22L H 0.6417 0.6086 0.2192 0.102 Uiso 0.204(13) 1 calc R U P B 2
H22M H 0.6189 0.6264 0.1731 0.102 Uiso 0.204(13) 1 calc R U P B 2
C227 C 0.584(4) 0.694(3) 0.2142(19) 0.090(10) Uani 0.204(13) 1 d . U P B 2
H22N H 0.6319 0.7207 0.2167 0.108 Uiso 0.204(13) 1 calc R U P B 2
H22O H 0.5517 0.6976 0.2390 0.108 Uiso 0.204(13) 1 calc R U P B 2
C228 C 0.537(5) 0.705(4) 0.171(3) 0.123(17) Uani 0.204(13) 1 d . U P B 2
H22P H 0.5180 0.7501 0.1705 0.185 Uiso 0.204(13) 1 calc R U P B 2
H22Q H 0.5721 0.6975 0.1482 0.185 Uiso 0.204(13) 1 calc R U P B 2
H22R H 0.4934 0.6749 0.1700 0.185 Uiso 0.204(13) 1 calc R U P B 2
C231 C 0.6211(5) 0.4761(5) 0.2328(3) 0.079(2) Uani 1 1 d . U . . .
H23A H 0.6288 0.4297 0.2255 0.095 Uiso 1 1 calc R U . . .
H23B H 0.6728 0.4972 0.2324 0.095 Uiso 1 1 calc R U . . .
C232 C 0.5902(6) 0.4789(6) 0.2770(3) 0.095(3) Uani 1 1 d . U . . .
H23C H 0.5357 0.4634 0.2775 0.114 Uiso 1 1 calc R U . . .
H23D H 0.5908 0.5247 0.2867 0.114 Uiso 1 1 calc R U . . .
C233 C 0.6394(8) 0.4366(7) 0.3059(4) 0.116(4) Uani 1 1 d . U . . .
H23E H 0.6383 0.3910 0.2960 0.139 Uiso 1 1 calc R U . . .
H23F H 0.6939 0.4518 0.3047 0.139 Uiso 1 1 calc R U . . .
C234 C 0.6124(8) 0.4381(8) 0.3501(4) 0.135(5) Uani 1 1 d . U . . .
H23G H 0.6462 0.4103 0.3668 0.203 Uiso 1 1 calc R U . . .
H23H H 0.6146 0.4830 0.3604 0.203 Uiso 1 1 calc R U . . .
H23I H 0.5589 0.4221 0.3517 0.203 Uiso 1 1 calc R U . . .
C241 C 0.485(4) 0.486(2) 0.205(2) 0.070(8) Uani 0.43(2) 1 d D U P B 1
H24A H 0.4637 0.5046 0.2301 0.084 Uiso 0.43(2) 1 calc R U P B 1
H24B H 0.4534 0.5024 0.1813 0.084 Uiso 0.43(2) 1 calc R U P B 1
C242 C 0.478(2) 0.410(2) 0.2063(11) 0.084(7) Uani 0.43(2) 1 d D U P B 1
H24C H 0.5000 0.3936 0.2323 0.101 Uiso 0.43(2) 1 calc R U P B 1
H24D H 0.5064 0.3902 0.1831 0.101 Uiso 0.43(2) 1 calc R U P B 1
C243 C 0.390(2) 0.393(2) 0.2036(10) 0.110(9) Uani 0.43(2) 1 d D U P B 1
H24Q H 0.3810 0.3502 0.2164 0.132 Uiso 0.43(2) 1 calc R U P B 1
H24R H 0.3598 0.4261 0.2190 0.132 Uiso 0.43(2) 1 calc R U P B 1
C244 C 0.362(2) 0.392(2) 0.1587(11) 0.164(15) Uani 0.43(2) 1 d D U P B 1
H24E H 0.3070 0.3810 0.1578 0.246 Uiso 0.43(2) 1 calc R U P B 1
H24F H 0.3707 0.4346 0.1461 0.246 Uiso 0.43(2) 1 calc R U P B 1
H24G H 0.3918 0.3588 0.1435 0.246 Uiso 0.43(2) 1 calc R U P B 1
C245 C 0.490(3) 0.4807(16) 0.1965(18) 0.082(8) Uani 0.57(2) 1 d D U P B 2
H24H H 0.4618 0.5052 0.1747 0.099 Uiso 0.57(2) 1 calc R U P B 2
H24I H 0.4632 0.4907 0.2227 0.099 Uiso 0.57(2) 1 calc R U P B 2
C246 C 0.4775(15) 0.4069(15) 0.1878(9) 0.091(6) Uani 0.57(2) 1 d D U P B 2
H24J H 0.4977 0.3976 0.1599 0.109 Uiso 0.57(2) 1 calc R U P B 2
H24K H 0.5098 0.3821 0.2074 0.109 Uiso 0.57(2) 1 calc R U P B 2
C247 C 0.3935(16) 0.3802(16) 0.1903(7) 0.104(7) Uani 0.57(2) 1 d D U P B 2
H24L H 0.3575 0.4106 0.1764 0.125 Uiso 0.57(2) 1 calc R U P B 2
H24M H 0.3905 0.3375 0.1762 0.125 Uiso 0.57(2) 1 calc R U P B 2
C248 C 0.3696(17) 0.3722(12) 0.2354(7) 0.149(11) Uani 0.57(2) 1 d D U P B 2
H24N H 0.3164 0.3552 0.2368 0.224 Uiso 0.57(2) 1 calc R U P B 2
H24O H 0.4049 0.3416 0.2490 0.224 Uiso 0.57(2) 1 calc R U P B 2
H24P H 0.3720 0.4146 0.2492 0.224 Uiso 0.57(2) 1 calc R U P B 2
C1 C 1.1852(7) -0.3028(17) 0.2154(6) 0.111(6) Uani 0.498(5) 1 d D U P C 1
H1A H 1.2000 -0.3464 0.2258 0.133 Uiso 0.498(5) 1 calc R U P C 1
H1B H 1.1819 -0.2725 0.2390 0.133 Uiso 0.498(5) 1 calc R U P C 1
C2 C 1.2464(11) -0.2781(9) 0.1840(6) 0.100(5) Uani 0.498(5) 1 d D U P C 1
H2A H 1.2334 -0.2327 0.1762 0.120 Uiso 0.498(5) 1 calc R U P C 1
H2B H 1.2979 -0.2774 0.1975 0.120 Uiso 0.498(5) 1 calc R U P C 1
C3 C 1.2523(14) -0.3193(8) 0.1448(6) 0.110(6) Uani 0.498(5) 1 d D U P C 1
H3A H 1.2904 -0.2995 0.1259 0.132 Uiso 0.498(5) 1 calc R U P C 1
H3B H 1.2013 -0.3205 0.1309 0.132 Uiso 0.498(5) 1 calc R U P C 1
I1 I 1.28834(14) -0.41787(12) 0.16036(14) 0.1578(17) Uani 0.498(5) 1 d D U P C
1
C1B C 1.1928(8) -0.3017(15) 0.2057(9) 0.140(7) Uani 0.502(5) 1 d D U P C 2
H1B1 H 1.1975 -0.3005 0.2360 0.168 Uiso 0.502(5) 1 calc R U P C 2
H1B2 H 1.2156 -0.2610 0.1946 0.168 Uiso 0.502(5) 1 calc R U P C 2
C2B C 1.2374(14) -0.3617(13) 0.1885(7) 0.146(7) Uani 0.502(5) 1 d D U P C 2
H2B1 H 1.2920 -0.3598 0.1979 0.175 Uiso 0.502(5) 1 calc R U P C 2
H2B2 H 1.2140 -0.4020 0.1997 0.175 Uiso 0.502(5) 1 calc R U P C 2
C3B C 1.2358(17) -0.3649(15) 0.1412(7) 0.165(9) Uani 0.502(5) 1 d D U P C 2
H3B1 H 1.2548 -0.3234 0.1295 0.198 Uiso 0.502(5) 1 calc R U P C 2
H3B2 H 1.1821 -0.3723 0.1315 0.198 Uiso 0.502(5) 1 calc R U P C 2
I1B I 1.30988(19) -0.4446(3) 0.12226(14) 0.231(2) Uani 0.502(5) 1 d D U P C 2
C115 C 0.623(4) -0.097(2) 0.011(3) 0.097(5) Uani 0.33(3) 1 d D U P A 2
H11J H 0.6018 -0.0985 -0.0175 0.117 Uiso 0.33(3) 1 calc R U P A 2
H11K H 0.5890 -0.0671 0.0268 0.117 Uiso 0.33(3) 1 calc R U P A 2
C116 C 0.704(4) -0.066(2) 0.0088(19) 0.107(6) Uani 0.33(3) 1 d D U P A 2
H11L H 0.7384 -0.0962 -0.0068 0.128 Uiso 0.33(3) 1 calc R U P A 2
H11M H 0.7250 -0.0638 0.0371 0.128 Uiso 0.33(3) 1 calc R U P A 2
C117 C 0.7111(19) 0.003(2) -0.0107(17) 0.114(7) Uani 0.33(3) 1 d D U P A 2
H11N H 0.7276 0.0332 0.0111 0.137 Uiso 0.33(3) 1 calc R U P A 2
H11O H 0.7533 0.0011 -0.0312 0.137 Uiso 0.33(3) 1 calc R U P A 2
C118 C 0.639(3) 0.032(3) -0.0317(17) 0.121(11) Uani 0.33(3) 1 d D U P A 2
H11P H 0.6518 0.0753 -0.0425 0.182 Uiso 0.33(3) 1 calc R U P A 2
H11Q H 0.6227 0.0036 -0.0542 0.182 Uiso 0.33(3) 1 calc R U P A 2
H11R H 0.5969 0.0358 -0.0116 0.182 Uiso 0.33(3) 1 calc R U P A 2
C125 C 0.669(2) -0.148(2) 0.0668(10) 0.095(5) Uani 0.304(16) 1 d D U P A 2
H12J H 0.6741 -0.1881 0.0839 0.114 Uiso 0.304(16) 1 calc R U P A 2
H12K H 0.7214 -0.1391 0.0556 0.114 Uiso 0.304(16) 1 calc R U P A 2
C126 C 0.649(2) -0.092(2) 0.0959(9) 0.100(6) Uani 0.304(16) 1 d D U P A 2
H12L H 0.5914 -0.0903 0.0989 0.120 Uiso 0.304(16) 1 calc R U P A 2
H12M H 0.6649 -0.0505 0.0828 0.120 Uiso 0.304(16) 1 calc R U P A 2
C127 C 0.685(2) -0.095(3) 0.1395(8) 0.097(7) Uani 0.304(16) 1 d D U P A 2
H12N H 0.7343 -0.1192 0.1372 0.116 Uiso 0.304(16) 1 calc R U P A 2
H12O H 0.6986 -0.0495 0.1473 0.116 Uiso 0.304(16) 1 calc R U P A 2
C128 C 0.639(2) -0.124(2) 0.1754(11) 0.106(10) Uani 0.304(16) 1 d D U P A 2
H12P H 0.6708 -0.1224 0.2004 0.159 Uiso 0.304(16) 1 calc R U P A 2
H12Q H 0.5911 -0.1000 0.1794 0.159 Uiso 0.304(16) 1 calc R U P A 2
H12R H 0.6270 -0.1701 0.1692 0.159 Uiso 0.304(16) 1 calc R U P A 2
C135 C 0.534(7) -0.196(13) 0.024(4) 0.095(5) Uani 0.080(16) 1 d D U P A 2
H13J H 0.4976 -0.1610 0.0146 0.114 Uiso 0.080(16) 1 calc R U P A 2
H13K H 0.5356 -0.2294 0.0020 0.114 Uiso 0.080(16) 1 calc R U P A 2
C136 C 0.502(5) -0.227(7) 0.063(4) 0.097(7) Uani 0.080(16) 1 d D U P A 2
H13L H 0.5253 -0.2037 0.0871 0.117 Uiso 0.080(16) 1 calc R U P A 2
H13M H 0.5193 -0.2726 0.0645 0.117 Uiso 0.080(16) 1 calc R U P A 2
C137 C 0.412(5) -0.225(7) 0.069(3) 0.099(9) Uani 0.080(16) 1 d D U P A 2
H13N H 0.4003 -0.2428 0.0964 0.119 Uiso 0.080(16) 1 calc R U P A 2
H13O H 0.3955 -0.1793 0.0685 0.119 Uiso 0.080(16) 1 calc R U P A 2
C138 C 0.362(6) -0.263(8) 0.038(4) 0.104(13) Uani 0.080(16) 1 d D U P A 2
H13P H 0.3067 -0.2575 0.0450 0.155 Uiso 0.080(16) 1 calc R U P A 2
H13Q H 0.3704 -0.2452 0.0101 0.155 Uiso 0.080(16) 1 calc R U P A 2
H13R H 0.3752 -0.3091 0.0382 0.155 Uiso 0.080(16) 1 calc R U P A 2
C145 C 0.672(3) -0.215(4) 0.008(2) 0.099(5) Uani 0.38(2) 1 d D U P A 2
H14J H 0.7199 -0.1907 0.0018 0.119 Uiso 0.38(2) 1 calc R U P A 2
H14K H 0.6855 -0.2487 0.0286 0.119 Uiso 0.38(2) 1 calc R U P A 2
C146 C 0.647(3) -0.2507(19) -0.0313(13) 0.106(6) Uani 0.38(2) 1 d D U P A 2
H14L H 0.6514 -0.2198 -0.0545 0.127 Uiso 0.38(2) 1 calc R U P A 2
H14M H 0.5919 -0.2630 -0.0286 0.127 Uiso 0.38(2) 1 calc R U P A 2
C147 C 0.694(3) -0.313(2) -0.0423(11) 0.113(7) Uani 0.38(2) 1 d D U P A 2
H14N H 0.7494 -0.3006 -0.0448 0.135 Uiso 0.38(2) 1 calc R U P A 2
H14O H 0.6900 -0.3437 -0.0189 0.135 Uiso 0.38(2) 1 calc R U P A 2
C148 C 0.671(2) -0.3501(18) -0.0817(11) 0.132(10) Uani 0.38(2) 1 d D U P A 2
H14P H 0.7046 -0.3881 -0.0851 0.198 Uiso 0.38(2) 1 calc R U P A 2
H14Q H 0.6168 -0.3645 -0.0795 0.198 Uiso 0.38(2) 1 calc R U P A 2
H14R H 0.6764 -0.3211 -0.1054 0.198 Uiso 0.38(2) 1 calc R U P A 2


_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
Mo1 N1 1.716(7) . ?
Mo1 O9 1.921(6) . ?
Mo1 O7 1.927(6) . ?
Mo1 O8 1.945(7) . ?
Mo1 O10 1.947(7) . ?
Mo1 O1 2.246(5) . ?
Mo2 O2 1.696(6) . ?
Mo2 O15 1.905(5) . ?
Mo2 O7 1.915(5) . ?
Mo2 O11 1.918(6) . ?
Mo2 O12 1.939(5) . ?
Mo2 O1 2.341(5) . ?
Mo3 O3 1.681(6) . ?
Mo3 O8 1.902(6) . ?
Mo3 O11 1.927(6) . ?
Mo3 O13 1.928(6) . ?
Mo3 O16 1.937(6) . ?
Mo3 O1 2.322(5) . ?
Mo4 O4 1.686(6) . ?
Mo4 O9 1.910(6) . ?
Mo4 O17 1.917(5) . ?
Mo4 O12 1.926(5) . ?
Mo4 O14 1.947(6) . ?
Mo4 O1 2.329(5) . ?
Mo5 O5 1.675(6) . ?
Mo5 O10 1.899(6) . ?
Mo5 O14 1.912(6) . ?
Mo5 O18 1.940(6) . ?
Mo5 O13 1.947(6) . ?
Mo5 O1 2.317(5) . ?
Mo6 O6 1.681(6) . ?
Mo6 O18 1.906(6) . ?
Mo6 O16 1.907(6) . ?
Mo6 O17 1.925(6) . ?
Mo6 O15 1.945(5) . ?
Mo6 O1 2.338(5) . ?
N1 C1 1.462(12) . ?
N1 C1B 1.469(13) . ?
N2 C131 1.520(11) . ?
N2 C141 1.521(13) . ?
N2 C121 1.521(11) . ?
N2 C145 1.522(15) . ?
N2 C135 1.523(17) . ?
N2 C111 1.523(13) . ?
N2 C115 1.526(15) . ?
N2 C125 1.530(15) . ?
N3 C245 1.48(5) . ?
N3 C231 1.518(12) . ?
N3 C211 1.519(11) . ?
N3 C241 1.53(6) . ?
N3 C221 1.550(12) . ?
N3 C225 1.59(5) . ?
C111 C112 1.46(4) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C112 C113 1.64(4) . ?
C112 H11C 0.9700 . ?
C112 H11D 0.9700 . ?
C113 C114 1.501(10) . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C121 C122 1.470(19) . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C122 C123 1.525(9) . ?
C122 H12C 0.9700 . ?
C122 H12D 0.9700 . ?
C123 C124 1.492(9) . ?
C123 H12E 0.9700 . ?
C123 H12F 0.9700 . ?
C124 H12G 0.9600 . ?
C124 H12H 0.9600 . ?
C124 H12I 0.9600 . ?
C131 C132 1.52(3) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 C133 1.56(2) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C133 C134 1.43(3) . ?
C133 H13E 0.9700 . ?
C133 H13F 0.9700 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C141 C142 1.53(5) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C142 C143 1.58(3) . ?
C142 H14C 0.9700 . ?
C142 H14D 0.9700 . ?
C143 C144 1.509(10) . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
C144 H14G 0.9600 . ?
C211 C212 1.475(15) . ?
C211 H21A 0.9700 . ?
C211 H21B 0.9700 . ?
C212 C213 1.537(14) . ?
C212 H21C 0.9700 . ?
C212 H21D 0.9700 . ?
C213 C214 1.465(18) . ?
C213 H21E 0.9700 . ?
C213 H21F 0.9700 . ?
C214 H21G 0.9600 . ?
C214 H21H 0.9600 . ?
C214 H21I 0.9600 . ?
C221 C222 1.513(9) . ?
C221 H22A 0.9700 . ?
C221 H22B 0.9700 . ?
C222 C223 1.542(19) . ?
C222 H22C 0.9700 . ?
C222 H22D 0.9700 . ?
C223 C224 1.44(2) . ?
C223 H22E 0.9700 . ?
C223 H22F 0.9700 . ?
C224 H22G 0.9600 . ?
C224 H22H 0.9600 . ?
C224 H22I 0.9600 . ?
C225 C226 1.49(6) . ?
C225 H22J 0.9700 . ?
C225 H22K 0.9700 . ?
C226 C227 1.44(7) . ?
C226 H22L 0.9700 . ?
C226 H22M 0.9700 . ?
C227 C228 1.60(9) . ?
C227 H22N 0.9700 . ?
C227 H22O 0.9700 . ?
C228 H22P 0.9600 . ?
C228 H22Q 0.9600 . ?
C228 H22R 0.9600 . ?
C231 C232 1.505(13) . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
C232 C233 1.506(14) . ?
C232 H23C 0.9700 . ?
C232 H23D 0.9700 . ?
C233 C234 1.483(16) . ?
C233 H23E 0.9700 . ?
C233 H23F 0.9700 . ?
C234 H23G 0.9600 . ?
C234 H23H 0.9600 . ?
C234 H23I 0.9600 . ?
C241 C242 1.521(10) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C242 C243 1.522(10) . ?
C242 H24C 0.9700 . ?
C242 H24D 0.9700 . ?
C243 C244 1.510(10) . ?
C243 H24Q 0.9700 . ?
C243 H24R 0.9700 . ?
C244 H24E 0.9600 . ?
C244 H24F 0.9600 . ?
C244 H24G 0.9600 . ?
C245 C246 1.522(10) . ?
C245 H24H 0.9700 . ?
C245 H24I 0.9700 . ?
C246 C247 1.520(10) . ?
C246 H24J 0.9700 . ?
C246 H24K 0.9700 . ?
C247 C248 1.503(10) . ?
C247 H24L 0.9700 . ?
C247 H24M 0.9700 . ?
C248 H24N 0.9600 . ?
C248 H24O 0.9600 . ?
C248 H24P 0.9600 . ?
C1 C2 1.523(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.502(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 I1 2.130(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C1B C2B 1.524(8) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.511(8) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B I1B 2.120(16) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C115 C116 1.51(4) . ?
C115 H11J 0.9700 . ?
C115 H11K 0.9700 . ?
C116 C117 1.521(9) . ?
C116 H11L 0.9700 . ?
C116 H11M 0.9700 . ?
C117 C118 1.508(9) . ?
C117 H11N 0.9700 . ?
C117 H11O 0.9700 . ?
C118 H11P 0.9600 . ?
C118 H11Q 0.9600 . ?
C118 H11R 0.9600 . ?
C125 C126 1.51(4) . ?
C125 H12J 0.9700 . ?
C125 H12K 0.9700 . ?
C126 C127 1.522(9) . ?
C126 H12L 0.9700 . ?
C126 H12M 0.9700 . ?
C127 C128 1.505(9) . ?
C127 H12N 0.9700 . ?
C127 H12O 0.9700 . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C128 H12R 0.9600 . ?
C135 C136 1.51(4) . ?
C135 H13J 0.9700 . ?
C135 H13K 0.9700 . ?
C136 C137 1.521(9) . ?
C136 H13L 0.9700 . ?
C136 H13M 0.9700 . ?
C137 C138 1.509(9) . ?
C137 H13N 0.9700 . ?
C137 H13O 0.9700 . ?
C138 H13P 0.9600 . ?
C138 H13Q 0.9600 . ?
C138 H13R 0.9600 . ?
C145 C146 1.51(4) . ?
C145 H14J 0.9700 . ?
C145 H14K 0.9700 . ?
C146 C147 1.522(9) . ?
C146 H14L 0.9700 . ?
C146 H14M 0.9700 . ?
C147 C148 1.513(9) . ?
C147 H14N 0.9700 . ?
C147 H14O 0.9700 . ?
C148 H14P 0.9600 . ?
C148 H14Q 0.9600 . ?
C148 H14R 0.9600 . ?

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 Mo1 O9 102.3(4) . . ?
N1 Mo1 O7 101.6(4) . . ?
O9 Mo1 O7 88.6(3) . . ?
N1 Mo1 O8 101.5(4) . . ?
O9 Mo1 O8 156.2(2) . . ?
O7 Mo1 O8 88.2(3) . . ?
N1 Mo1 O10 102.4(4) . . ?
O9 Mo1 O10 87.1(3) . . ?
O7 Mo1 O10 156.0(2) . . ?
O8 Mo1 O10 86.3(3) . . ?
N1 Mo1 O1 179.1(4) . . ?
O9 Mo1 O1 78.5(2) . . ?
O7 Mo1 O1 78.8(2) . . ?
O8 Mo1 O1 77.8(2) . . ?
O10 Mo1 O1 77.2(2) . . ?
O2 Mo2 O15 103.0(3) . . ?
O2 Mo2 O7 103.5(3) . . ?
O15 Mo2 O7 153.5(2) . . ?
O2 Mo2 O11 104.3(3) . . ?
O15 Mo2 O11 87.4(2) . . ?
O7 Mo2 O11 87.1(3) . . ?
O2 Mo2 O12 102.8(3) . . ?
O15 Mo2 O12 87.3(2) . . ?
O7 Mo2 O12 85.9(3) . . ?
O11 Mo2 O12 152.9(2) . . ?
O2 Mo2 O1 179.5(3) . . ?
O15 Mo2 O1 76.88(19) . . ?
O7 Mo2 O1 76.6(2) . . ?
O11 Mo2 O1 76.1(2) . . ?
O12 Mo2 O1 76.7(2) . . ?
O3 Mo3 O8 104.7(3) . . ?
O3 Mo3 O11 103.8(3) . . ?
O8 Mo3 O11 87.3(3) . . ?
O3 Mo3 O13 103.7(3) . . ?
O8 Mo3 O13 88.4(3) . . ?
O11 Mo3 O13 152.3(2) . . ?
O3 Mo3 O16 102.6(3) . . ?
O8 Mo3 O16 152.7(2) . . ?
O11 Mo3 O16 86.1(2) . . ?
O13 Mo3 O16 85.3(3) . . ?
O3 Mo3 O1 178.6(3) . . ?
O8 Mo3 O1 76.6(2) . . ?
O11 Mo3 O1 76.43(19) . . ?
O13 Mo3 O1 76.0(2) . . ?
O16 Mo3 O1 76.1(2) . . ?
O4 Mo4 O9 103.2(3) . . ?
O4 Mo4 O17 103.9(3) . . ?
O9 Mo4 O17 152.9(2) . . ?
O4 Mo4 O12 103.0(3) . . ?
O9 Mo4 O12 87.2(2) . . ?
O17 Mo4 O12 87.2(2) . . ?
O4 Mo4 O14 103.4(3) . . ?
O9 Mo4 O14 87.3(2) . . ?
O17 Mo4 O14 86.0(2) . . ?
O12 Mo4 O14 153.6(2) . . ?
O4 Mo4 O1 179.7(3) . . ?
O9 Mo4 O1 76.6(2) . . ?
O17 Mo4 O1 76.32(19) . . ?
O12 Mo4 O1 77.3(2) . . ?
O14 Mo4 O1 76.35(19) . . ?
O5 Mo5 O10 104.8(4) . . ?
O5 Mo5 O14 103.5(3) . . ?
O10 Mo5 O14 88.9(3) . . ?
O5 Mo5 O18 102.6(3) . . ?
O10 Mo5 O18 152.6(2) . . ?
O14 Mo5 O18 85.8(3) . . ?
O5 Mo5 O13 103.3(3) . . ?
O10 Mo5 O13 87.7(3) . . ?
O14 Mo5 O13 152.9(2) . . ?
O18 Mo5 O13 85.0(3) . . ?
O5 Mo5 O1 178.6(3) . . ?
O10 Mo5 O1 76.3(2) . . ?
O14 Mo5 O1 77.3(2) . . ?
O18 Mo5 O1 76.3(2) . . ?
O13 Mo5 O1 75.8(2) . . ?
O6 Mo6 O18 104.1(3) . . ?
O6 Mo6 O16 104.5(3) . . ?
O18 Mo6 O16 88.1(3) . . ?
O6 Mo6 O17 103.2(3) . . ?
O18 Mo6 O17 86.7(3) . . ?
O16 Mo6 O17 152.2(2) . . ?
O6 Mo6 O15 103.3(3) . . ?
O18 Mo6 O15 152.6(2) . . ?
O16 Mo6 O15 86.6(2) . . ?
O17 Mo6 O15 85.5(2) . . ?
O6 Mo6 O1 179.1(3) . . ?
O18 Mo6 O1 76.4(2) . . ?
O16 Mo6 O1 76.3(2) . . ?
O17 Mo6 O1 75.96(19) . . ?
O15 Mo6 O1 76.22(18) . . ?
Mo1 O1 Mo5 90.94(16) . . ?
Mo1 O1 Mo3 90.53(16) . . ?
Mo5 O1 Mo3 90.95(17) . . ?
Mo1 O1 Mo4 89.86(17) . . ?
Mo5 O1 Mo4 89.85(16) . . ?
Mo3 O1 Mo4 179.1(2) . . ?
Mo1 O1 Mo6 179.1(2) . . ?
Mo5 O1 Mo6 89.86(16) . . ?
Mo3 O1 Mo6 89.86(17) . . ?
Mo4 O1 Mo6 89.74(15) . . ?
Mo1 O1 Mo2 89.79(17) . . ?
Mo5 O1 Mo2 179.0(2) . . ?
Mo3 O1 Mo2 89.74(16) . . ?
Mo4 O1 Mo2 89.46(17) . . ?
Mo6 O1 Mo2 89.41(15) . . ?
Mo2 O7 Mo1 114.8(3) . . ?
Mo3 O8 Mo1 115.1(3) . . ?
Mo4 O9 Mo1 115.0(3) . . ?
Mo5 O10 Mo1 115.5(3) . . ?
Mo2 O11 Mo3 117.7(3) . . ?
Mo4 O12 Mo2 116.5(3) . . ?
Mo3 O13 Mo5 117.2(3) . . ?
Mo5 O14 Mo4 116.5(3) . . ?
Mo2 O15 Mo6 117.5(2) . . ?
Mo6 O16 Mo3 117.8(3) . . ?
Mo4 O17 Mo6 118.0(2) . . ?
Mo6 O18 Mo5 117.5(3) . . ?
C1 N1 Mo1 174.7(11) . . ?
C1B N1 Mo1 171.7(13) . . ?
C131 N2 C141 109.4(18) . . ?
C131 N2 C121 103.9(10) . . ?
C141 N2 C121 107(2) . . ?
C145 N2 C135 105(10) . . ?
C131 N2 C111 104(2) . . ?
C141 N2 C111 112(3) . . ?
C121 N2 C111 120(2) . . ?
C145 N2 C115 111(6) . . ?
C135 N2 C115 112(10) . . ?
C145 N2 C125 98(3) . . ?
C135 N2 C125 136(6) . . ?
C115 N2 C125 93(4) . . ?
C245 N3 C231 114(2) . . ?
C245 N3 C211 106(2) . . ?
C231 N3 C211 106.3(7) . . ?
C231 N3 C241 109(3) . . ?
C211 N3 C241 117(3) . . ?
C231 N3 C221 104.9(7) . . ?
C211 N3 C221 109.0(8) . . ?
C241 N3 C221 110.3(19) . . ?
C245 N3 C225 87(2) . . ?
C231 N3 C225 123(2) . . ?
C211 N3 C225 118(2) . . ?
C112 C111 N2 117(3) . . ?
C112 C111 H11A 108.1 . . ?
N2 C111 H11A 108.1 . . ?
C112 C111 H11B 108.1 . . ?
N2 C111 H11B 108.1 . . ?
H11A C111 H11B 107.3 . . ?
C111 C112 C113 117(2) . . ?
C111 C112 H11C 108.2 . . ?
C113 C112 H11C 108.2 . . ?
C111 C112 H11D 108.2 . . ?
C113 C112 H11D 108.2 . . ?
H11C C112 H11D 107.3 . . ?
C114 C113 C112 106(3) . . ?
C114 C113 H11E 110.5 . . ?
C112 C113 H11E 110.5 . . ?
C114 C113 H11F 110.5 . . ?
C112 C113 H11F 110.5 . . ?
H11E C113 H11F 108.7 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N2 116.9(11) . . ?
C122 C121 H12A 108.1 . . ?
N2 C121 H12A 108.1 . . ?
C122 C121 H12B 108.1 . . ?
N2 C121 H12B 108.1 . . ?
H12A C121 H12B 107.3 . . ?
C121 C122 C123 112.5(11) . . ?
C121 C122 H12C 109.1 . . ?
C123 C122 H12C 109.1 . . ?
C121 C122 H12D 109.1 . . ?
C123 C122 H12D 109.1 . . ?
H12C C122 H12D 107.8 . . ?
C124 C123 C122 113.1(13) . . ?
C124 C123 H12E 109.0 . . ?
C122 C123 H12E 109.0 . . ?
C124 C123 H12F 109.0 . . ?
C122 C123 H12F 109.0 . . ?
H12E C123 H12F 107.8 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
N2 C131 C132 116.6(15) . . ?
N2 C131 H13A 108.2 . . ?
C132 C131 H13A 108.2 . . ?
N2 C131 H13B 108.2 . . ?
C132 C131 H13B 108.2 . . ?
H13A C131 H13B 107.3 . . ?
C131 C132 C133 107.7(14) . . ?
C131 C132 H13C 110.2 . . ?
C133 C132 H13C 110.2 . . ?
C131 C132 H13D 110.2 . . ?
C133 C132 H13D 110.2 . . ?
H13C C132 H13D 108.5 . . ?
C134 C133 C132 110(2) . . ?
C134 C133 H13E 109.7 . . ?
C132 C133 H13E 109.7 . . ?
C134 C133 H13F 109.7 . . ?
C132 C133 H13F 109.7 . . ?
H13E C133 H13F 108.2 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N2 C141 C142 111(3) . . ?
N2 C141 H14A 109.5 . . ?
C142 C141 H14A 109.5 . . ?
N2 C141 H14B 109.5 . . ?
C142 C141 H14B 109.5 . . ?
H14A C141 H14B 108.1 . . ?
C141 C142 C143 108.4(19) . . ?
C141 C142 H14C 110.0 . . ?
C143 C142 H14C 110.0 . . ?
C141 C142 H14D 110.0 . . ?
C143 C142 H14D 110.0 . . ?
H14C C142 H14D 108.4 . . ?
C144 C143 C142 109(2) . . ?
C144 C143 H14E 109.9 . . ?
C142 C143 H14E 109.9 . . ?
C144 C143 H14F 109.9 . . ?
C142 C143 H14F 109.9 . . ?
H14E C143 H14F 108.3 . . ?
C143 C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C143 C144 H14G 109.5 . . ?
H14H C144 H14G 109.5 . . ?
H14I C144 H14G 109.5 . . ?
C212 C211 N3 118.1(8) . . ?
C212 C211 H21A 107.8 . . ?
N3 C211 H21A 107.8 . . ?
C212 C211 H21B 107.8 . . ?
N3 C211 H21B 107.8 . . ?
H21A C211 H21B 107.1 . . ?
C211 C212 C213 110.4(10) . . ?
C211 C212 H21C 109.6 . . ?
C213 C212 H21C 109.6 . . ?
C211 C212 H21D 109.6 . . ?
C213 C212 H21D 109.6 . . ?
H21C C212 H21D 108.1 . . ?
C214 C213 C212 113.1(13) . . ?
C214 C213 H21E 109.0 . . ?
C212 C213 H21E 109.0 . . ?
C214 C213 H21F 109.0 . . ?
C212 C213 H21F 109.0 . . ?
H21E C213 H21F 107.8 . . ?
C213 C214 H21G 109.5 . . ?
C213 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C222 C221 N3 116.7(10) . . ?
C222 C221 H22A 108.1 . . ?
N3 C221 H22A 108.1 . . ?
C222 C221 H22B 108.1 . . ?
N3 C221 H22B 108.1 . . ?
H22A C221 H22B 107.3 . . ?
C221 C222 C223 110.2(11) . . ?
C221 C222 H22C 109.6 . . ?
C223 C222 H22C 109.6 . . ?
C221 C222 H22D 109.6 . . ?
C223 C222 H22D 109.6 . . ?
H22C C222 H22D 108.1 . . ?
C224 C223 C222 112.2(14) . . ?
C224 C223 H22E 109.2 . . ?
C222 C223 H22E 109.2 . . ?
C224 C223 H22F 109.2 . . ?
C222 C223 H22F 109.2 . . ?
H22E C223 H22F 107.9 . . ?
C223 C224 H22G 109.5 . . ?
C223 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C223 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C226 C225 N3 104(4) . . ?
C226 C225 H22J 111.0 . . ?
N3 C225 H22J 111.0 . . ?
C226 C225 H22K 111.0 . . ?
N3 C225 H22K 111.0 . . ?
H22J C225 H22K 109.0 . . ?
C227 C226 C225 116(4) . . ?
C227 C226 H22L 108.2 . . ?
C225 C226 H22L 108.2 . . ?
C227 C226 H22M 108.2 . . ?
C225 C226 H22M 108.2 . . ?
H22L C226 H22M 107.4 . . ?
C226 C227 C228 89(5) . . ?
C226 C227 H22N 113.8 . . ?
C228 C227 H22N 113.8 . . ?
C226 C227 H22O 113.8 . . ?
C228 C227 H22O 113.8 . . ?
H22N C227 H22O 111.0 . . ?
C227 C228 H22P 109.5 . . ?
C227 C228 H22Q 109.5 . . ?
H22P C228 H22Q 109.5 . . ?
C227 C228 H22R 109.5 . . ?
H22P C228 H22R 109.5 . . ?
H22Q C228 H22R 109.5 . . ?
C232 C231 N3 117.0(7) . . ?
C232 C231 H23A 108.0 . . ?
N3 C231 H23A 108.0 . . ?
C232 C231 H23B 108.0 . . ?
N3 C231 H23B 108.0 . . ?
H23A C231 H23B 107.3 . . ?
C231 C232 C233 111.2(9) . . ?
C231 C232 H23C 109.4 . . ?
C233 C232 H23C 109.4 . . ?
C231 C232 H23D 109.4 . . ?
C233 C232 H23D 109.4 . . ?
H23C C232 H23D 108.0 . . ?
C234 C233 C232 113.8(11) . . ?
C234 C233 H23E 108.8 . . ?
C232 C233 H23E 108.8 . . ?
C234 C233 H23F 108.8 . . ?
C232 C233 H23F 108.8 . . ?
H23E C233 H23F 107.7 . . ?
C233 C234 H23G 109.5 . . ?
C233 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C233 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C242 C241 N3 112(4) . . ?
C242 C241 H24A 109.2 . . ?
N3 C241 H24A 109.2 . . ?
C242 C241 H24B 109.2 . . ?
N3 C241 H24B 109.2 . . ?
H24A C241 H24B 107.9 . . ?
C241 C242 C243 107(3) . . ?
C241 C242 H24C 110.3 . . ?
C243 C242 H24C 110.3 . . ?
C241 C242 H24D 110.3 . . ?
C243 C242 H24D 110.3 . . ?
H24C C242 H24D 108.5 . . ?
C244 C243 C242 111(3) . . ?
C244 C243 H24Q 109.4 . . ?
C242 C243 H24Q 109.4 . . ?
C244 C243 H24R 109.4 . . ?
C242 C243 H24R 109.4 . . ?
H24Q C243 H24R 108.0 . . ?
C243 C244 H24E 109.5 . . ?
C243 C244 H24F 109.5 . . ?
H24E C244 H24F 109.5 . . ?
C243 C244 H24G 109.5 . . ?
H24E C244 H24G 109.5 . . ?
H24F C244 H24G 109.5 . . ?
N3 C245 C246 120(3) . . ?
N3 C245 H24H 107.4 . . ?
C246 C245 H24H 107.4 . . ?
N3 C245 H24I 107.4 . . ?
C246 C245 H24I 107.4 . . ?
H24H C245 H24I 106.9 . . ?
C247 C246 C245 117(3) . . ?
C247 C246 H24J 108.0 . . ?
C245 C246 H24J 108.0 . . ?
C247 C246 H24K 108.0 . . ?
C245 C246 H24K 108.0 . . ?
H24J C246 H24K 107.2 . . ?
C248 C247 C246 110(2) . . ?
C248 C247 H24L 109.7 . . ?
C246 C247 H24L 109.7 . . ?
C248 C247 H24M 109.7 . . ?
C246 C247 H24M 109.7 . . ?
H24L C247 H24M 108.2 . . ?
C247 C248 H24N 109.5 . . ?
C247 C248 H24O 109.5 . . ?
H24N C248 H24O 109.5 . . ?
C247 C248 H24P 109.5 . . ?
H24N C248 H24P 109.5 . . ?
H24O C248 H24P 109.5 . . ?
N1 C1 C2 107.6(14) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C3 C2 C1 114.4(15) . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 I1 109.7(10) . . ?
C2 C3 H3A 109.7 . . ?
I1 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
I1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N1 C1B C2B 109.4(15) . . ?
N1 C1B H1B1 109.8 . . ?
C2B C1B H1B1 109.8 . . ?
N1 C1B H1B2 109.8 . . ?
C2B C1B H1B2 109.8 . . ?
H1B1 C1B H1B2 108.2 . . ?
C3B C2B C1B 112.7(15) . . ?
C3B C2B H2B1 109.1 . . ?
C1B C2B H2B1 109.1 . . ?
C3B C2B H2B2 109.1 . . ?
C1B C2B H2B2 109.1 . . ?
H2B1 C2B H2B2 107.8 . . ?
C2B C3B I1B 107.9(12) . . ?
C2B C3B H3B1 110.1 . . ?
I1B C3B H3B1 110.1 . . ?
C2B C3B H3B2 110.1 . . ?
I1B C3B H3B2 110.1 . . ?
H3B1 C3B H3B2 108.4 . . ?
C116 C115 N2 117(4) . . ?
C116 C115 H11J 108.0 . . ?
N2 C115 H11J 108.0 . . ?
C116 C115 H11K 108.0 . . ?
N2 C115 H11K 108.0 . . ?
H11J C115 H11K 107.2 . . ?
C115 C116 C117 117(2) . . ?
C115 C116 H11L 108.0 . . ?
C117 C116 H11L 108.0 . . ?
C115 C116 H11M 108.0 . . ?
C117 C116 H11M 108.0 . . ?
H11L C116 H11M 107.3 . . ?
C118 C117 C116 119(3) . . ?
C118 C117 H11N 107.7 . . ?
C116 C117 H11N 107.7 . . ?
C118 C117 H11O 107.7 . . ?
C116 C117 H11O 107.7 . . ?
H11N C117 H11O 107.1 . . ?
C117 C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C117 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C126 C125 N2 121(3) . . ?
C126 C125 H12J 107.0 . . ?
N2 C125 H12J 107.0 . . ?
C126 C125 H12K 107.0 . . ?
N2 C125 H12K 107.0 . . ?
H12J C125 H12K 106.8 . . ?
C125 C126 C127 116(3) . . ?
C125 C126 H12L 108.2 . . ?
C127 C126 H12L 108.2 . . ?
C125 C126 H12M 108.2 . . ?
C127 C126 H12M 108.2 . . ?
H12L C126 H12M 107.4 . . ?
C128 C127 C126 120(3) . . ?
C128 C127 H12N 107.2 . . ?
C126 C127 H12N 107.2 . . ?
C128 C127 H12O 107.2 . . ?
C126 C127 H12O 107.2 . . ?
H12N C127 H12O 106.9 . . ?
C127 C128 H12P 109.5 . . ?
C127 C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C127 C128 H12R 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
C136 C135 N2 112(8) . . ?
C136 C135 H13J 109.2 . . ?
N2 C135 H13J 109.2 . . ?
C136 C135 H13K 109.2 . . ?
N2 C135 H13K 109.2 . . ?
H13J C135 H13K 107.9 . . ?
C135 C136 C137 116(3) . . ?
C135 C136 H13L 108.3 . . ?
C137 C136 H13L 108.3 . . ?
C135 C136 H13M 108.3 . . ?
C137 C136 H13M 108.3 . . ?
H13L C136 H13M 107.4 . . ?
C138 C137 C136 119(3) . . ?
C138 C137 H13N 107.6 . . ?
C136 C137 H13N 107.6 . . ?
C138 C137 H13O 107.6 . . ?
C136 C137 H13O 107.6 . . ?
H13N C137 H13O 107.0 . . ?
C137 C138 H13P 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
C137 C138 H13R 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
C146 C145 N2 121(4) . . ?
C146 C145 H14J 107.1 . . ?
N2 C145 H14J 107.1 . . ?
C146 C145 H14K 107.1 . . ?
N2 C145 H14K 107.1 . . ?
H14J C145 H14K 106.8 . . ?
C145 C146 C147 116(2) . . ?
C145 C146 H14L 108.2 . . ?
C147 C146 H14L 108.2 . . ?
C145 C146 H14M 108.2 . . ?
C147 C146 H14M 108.2 . . ?
H14L C146 H14M 107.4 . . ?
C148 C147 C146 118(2) . . ?
C148 C147 H14N 107.9 . . ?
C146 C147 H14N 107.9 . . ?
C148 C147 H14O 107.9 . . ?
C146 C147 H14O 107.9 . . ?
H14N C147 H14O 107.2 . . ?
C147 C148 H14P 109.5 . . ?
C147 C148 H14Q 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
C147 C148 H14R 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?

_refine_diff_density_max         2.747
_refine_diff_density_min         -1.533
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 863195'
_audit_update_record             
;
2015-06-14 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
' (O2 N O C3 H6 N Mo6 O18), (C3 H6 N Mo6 O18), 4(C16 H36 N)'
_chemical_formula_sum            'C35 H78 Cl0.50 Mo6 N3.50 O19.50'
_chemical_formula_weight         1453.37

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.779(3)
_cell_length_b                   20.069(4)
_cell_length_c                   31.884(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10737(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    74311
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_F_000             5832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.452
_shelx_estimated_absorpt_T_min   0.530
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   
;
(SADABS, Sheldrick 1996)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_reflns_number            81646
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10533
_reflns_number_gt                8540
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Three butyl chains bonded to N3 and one butyl chain bonded to N4 were refined
as the disorder model at two different positions with the occupancy number 
constrained to 1, respectively. The crystal is in fact a cocrystallized one of
nitratopropylimido and chloropropylimido hexamolybdates with a ratio of near 
1:1, and the  nitratopropy and chloropropyl groups were refined as an disorder
 model at the same position with the occupacy of 0.5, respectively. All the H
atoms were generated from their bonded C atoms at the corresponding geometry
 positions and refined as the riding model.   
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+36.4390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10533
_refine_ls_number_parameters     781
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.01647(3) 0.69182(3) 0.17320(2) 0.06420(17) Uani 1 1 d . . . . .
Mo2 Mo -0.13592(3) 0.59806(3) 0.19334(2) 0.05431(14) Uani 1 1 d . . . . .
Mo3 Mo -0.05813(4) 0.60144(3) 0.09886(2) 0.06200(16) Uani 1 1 d . . . . .
Mo4 Mo -0.15377(3) 0.76114(3) 0.19177(2) 0.05469(15) Uani 1 1 d . . . . .
Mo5 Mo -0.07685(4) 0.76534(3) 0.09721(2) 0.06320(17) Uani 1 1 d . . . . .
Mo6 Mo -0.23236(3) 0.67079(3) 0.11631(2) 0.05766(15) Uani 1 1 d . . . . .
O1 O -0.1049(2) 0.68165(17) 0.14544(11) 0.0437(8) Uani 1 1 d . . . . .
O2 O -0.1585(3) 0.5391(2) 0.22877(15) 0.0798(14) Uani 1 1 d . . . . .
O3 O -0.0258(4) 0.5433(3) 0.06524(17) 0.0899(16) Uani 1 1 d . . . . .
O4 O -0.1880(3) 0.8191(2) 0.22518(17) 0.0824(15) Uani 1 1 d . . . . .
O5 O -0.0574(4) 0.8241(3) 0.06166(19) 0.104(2) Uani 1 1 d . . . . .
O6 O -0.3251(3) 0.6635(3) 0.09676(18) 0.0872(16) Uani 1 1 d . . . . .
O7 O -0.0288(3) 0.6224(2) 0.20766(14) 0.0655(11) Uani 1 1 d . . . . .
O8 O 0.0340(2) 0.6247(2) 0.12983(16) 0.0700(12) Uani 1 1 d . . . . .
O9 O -0.0434(3) 0.7563(2) 0.20512(14) 0.0649(11) Uani 1 1 d . . . . .
O10 O 0.0187(2) 0.7575(2) 0.12788(15) 0.0684(12) Uani 1 1 d . . . . .
O11 O -0.0914(2) 0.5504(2) 0.14687(14) 0.0601(10) Uani 1 1 d . . . . .
O12 O -0.1675(3) 0.6796(2) 0.22169(13) 0.0613(11) Uani 1 1 d . . . . .
O13 O -0.0468(3) 0.6830(2) 0.06854(14) 0.0722(13) Uani 1 1 d . . . . .
O14 O -0.1220(3) 0.81320(19) 0.14299(15) 0.0620(11) Uani 1 1 d . . . . .
O15 O -0.2314(2) 0.6063(2) 0.16158(14) 0.0580(10) Uani 1 1 d . . . . .
O16 O -0.1708(3) 0.6079(2) 0.08580(14) 0.0658(11) Uani 1 1 d . . . . .
O17 O -0.2453(2) 0.7362(2) 0.15998(15) 0.0629(11) Uani 1 1 d . . . . .
O18 O -0.1860(3) 0.7388(2) 0.08352(14) 0.0718(13) Uani 1 1 d . . . . .
N1 N 0.1099(3) 0.6993(3) 0.1941(2) 0.089(2) Uani 1 1 d D . . . .
N3 N 0.6133(4) -0.1633(3) 0.02967(17) 0.0799(18) Uani 1 1 d D U . . .
N4 N -0.0682(3) 1.0144(3) 0.19669(18) 0.0703(15) Uani 1 1 d D . . . .
C111 C 0.6212(10) -0.0949(7) 0.0090(6) 0.088(5) Uani 0.69(2) 1 d D . P A 1
H11D H 0.5977 -0.0981 -0.0187 0.106 Uiso 0.69(2) 1 calc R U P A 1
H11E H 0.5886 -0.0641 0.0249 0.106 Uiso 0.69(2) 1 calc R U P A 1
C112 C 0.7024(12) -0.0634(12) 0.0039(10) 0.137(8) Uani 0.69(2) 1 d . U P A 1
H11A H 0.7200 -0.0483 0.0313 0.165 Uiso 0.69(2) 1 calc R U P A 1
H11B H 0.7393 -0.0977 -0.0051 0.165 Uiso 0.69(2) 1 calc R U P A 1
C113 C 0.7092(13) -0.0080(12) -0.0249(12) 0.25(2) Uani 0.69(2) 1 d D U P A 1
H11C H 0.7117 -0.0265 -0.0529 0.297 Uiso 0.69(2) 1 calc R U P A 1
H11F H 0.7603 0.0131 -0.0196 0.297 Uiso 0.69(2) 1 calc R U P A 1
C114 C 0.6467(13) 0.0469(11) -0.0255(7) 0.151(8) Uani 0.69(2) 1 d D . P A 1
H11G H 0.6606 0.0793 -0.0464 0.226 Uiso 0.69(2) 1 calc R U P A 1
H11H H 0.5956 0.0280 -0.0321 0.226 Uiso 0.69(2) 1 calc R U P A 1
H11I H 0.6445 0.0679 0.0015 0.226 Uiso 0.69(2) 1 calc R U P A 1
C121 C 0.6404(8) -0.1597(8) 0.0752(3) 0.071(3) Uani 0.754(16) 1 d D . P A 1
H12D H 0.6413 -0.2046 0.0864 0.085 Uiso 0.754(16) 1 calc R U P A 1
H12E H 0.6947 -0.1431 0.0757 0.085 Uiso 0.754(16) 1 calc R U P A 1
C122 C 0.5914(6) -0.1174(5) 0.1037(3) 0.066(3) Uani 0.754(16) 1 d . . P A 1
H12F H 0.5377 -0.1352 0.1052 0.079 Uiso 0.754(16) 1 calc R U P A 1
H12G H 0.5883 -0.0726 0.0925 0.079 Uiso 0.754(16) 1 calc R U P A 1
C123 C 0.6274(6) -0.1153(5) 0.1476(3) 0.069(3) Uani 0.754(16) 1 d D . P A 1
H12H H 0.5915 -0.0909 0.1658 0.083 Uiso 0.754(16) 1 calc R U P A 1
H12I H 0.6311 -0.1605 0.1582 0.083 Uiso 0.754(16) 1 calc R U P A 1
C124 C 0.7089(6) -0.0835(6) 0.1499(4) 0.076(4) Uani 0.754(16) 1 d D . P A 1
H12A H 0.7273 -0.0841 0.1784 0.114 Uiso 0.754(16) 1 calc R U P A 1
H12B H 0.7454 -0.1080 0.1325 0.114 Uiso 0.754(16) 1 calc R U P A 1
H12C H 0.7057 -0.0383 0.1402 0.114 Uiso 0.754(16) 1 calc R U P A 1
C131 C 0.5271(4) -0.1867(5) 0.0296(3) 0.094(3) Uani 1 1 d D . . B 1
H13D H 0.4963 -0.1560 0.0466 0.113 Uiso 1 1 calc DR U . B 1
H13E H 0.5071 -0.1835 0.0011 0.113 Uiso 1 1 calc R U . B 1
C132 C 0.5116(6) -0.2551(6) 0.0450(4) 0.117(3) Uani 1 1 d . . . B 1
H13F H 0.5323 -0.2603 0.0732 0.140 Uiso 1 1 calc R U . B 1
H13G H 0.5373 -0.2875 0.0270 0.140 Uiso 1 1 calc R U . B 1
C133 C 0.4214(7) -0.2654(7) 0.0447(4) 0.147(5) Uani 1 1 d D . . B 1
H13H H 0.3973 -0.2379 0.0663 0.177 Uiso 1 1 calc R U . B 1
H13I H 0.4001 -0.2515 0.0178 0.177 Uiso 1 1 calc R U . B 1
C134 C 0.4003(9) -0.3380(7) 0.0525(6) 0.203(7) Uani 1 1 d D . . B 1
H13A H 0.3434 -0.3432 0.0521 0.305 Uiso 1 1 calc R U . B 1
H13B H 0.4234 -0.3652 0.0309 0.305 Uiso 1 1 calc R U . B 1
H13C H 0.4206 -0.3516 0.0793 0.305 Uiso 1 1 calc R U . B 1
C141 C 0.6666(10) -0.2132(10) 0.0069(9) 0.073(6) Uani 0.53(2) 1 d D . P A 1
H14D H 0.7218 -0.1992 0.0093 0.087 Uiso 0.53(2) 1 calc R U P A 1
H14E H 0.6616 -0.2566 0.0200 0.087 Uiso 0.53(2) 1 calc R U P A 1
C142 C 0.6446(16) -0.2184(11) -0.0385(8) 0.084(6) Uani 0.53(2) 1 d . . P A 1
H14F H 0.6569 -0.1768 -0.0525 0.101 Uiso 0.53(2) 1 calc R U P A 1
H14G H 0.5877 -0.2261 -0.0409 0.101 Uiso 0.53(2) 1 calc R U P A 1
C143 C 0.6899(13) -0.2757(11) -0.0601(7) 0.118(10) Uani 0.53(2) 1 d D . P A 1
H14H H 0.6859 -0.2714 -0.0903 0.142 Uiso 0.53(2) 1 calc R U P A 1
H14I H 0.7458 -0.2743 -0.0524 0.142 Uiso 0.53(2) 1 calc R U P A 1
C144 C 0.6529(17) -0.3421(10) -0.0459(10) 0.149(13) Uani 0.53(2) 1 d D . P A 1
H14A H 0.6805 -0.3784 -0.0591 0.224 Uiso 0.53(2) 1 calc R U P A 1
H14B H 0.6574 -0.3461 -0.0160 0.224 Uiso 0.53(2) 1 calc R U P A 1
H14C H 0.5977 -0.3432 -0.0537 0.224 Uiso 0.53(2) 1 calc R U P A 1
C211 C -0.1075(4) 0.9971(4) 0.1550(2) 0.079(2) Uani 1 1 d D . . C 1
H21D H -0.1139 0.9491 0.1540 0.095 Uiso 1 1 calc R U . C 1
H21E H -0.1605 1.0163 0.1551 0.095 Uiso 1 1 calc R U . C 1
C212 C -0.0677(6) 1.0180(5) 0.1157(3) 0.099(3) Uani 1 1 d . . . C 1
H21F H -0.0145 0.9992 0.1143 0.119 Uiso 1 1 calc R U . C 1
H21G H -0.0633 1.0661 0.1147 0.119 Uiso 1 1 calc R U . C 1
C213 C -0.1181(6) 0.9928(5) 0.0784(3) 0.116(3) Uani 1 1 d D . . C 1
H21H H -0.1235 0.9448 0.0798 0.139 Uiso 1 1 calc R U . C 1
H21I H -0.1710 1.0124 0.0795 0.139 Uiso 1 1 calc R U . C 1
C214 C -0.0771(8) 1.0126(9) 0.0383(3) 0.192(7) Uani 1 1 d D . . C 1
H21A H -0.1078 0.9974 0.0148 0.288 Uiso 1 1 calc R U . C 1
H21B H -0.0723 1.0603 0.0371 0.288 Uiso 1 1 calc R U . C 1
H21C H -0.0250 0.9929 0.0374 0.288 Uiso 1 1 calc R U . C 1
C221 C -0.0720(5) 1.0904(3) 0.2042(2) 0.081(2) Uani 1 1 d D U . D 1
H22D H -0.1230 1.1061 0.1938 0.098 Uiso 1 1 calc R U . D 1
H22E H -0.0717 1.0978 0.2343 0.098 Uiso 1 1 calc R U . D 1
C222 C -0.0101(5) 1.1323(4) 0.1858(3) 0.088(2) Uani 1 1 d . U . D 1
H22F H -0.0055 1.1234 0.1560 0.106 Uiso 1 1 calc R U . D 1
H22G H 0.0409 1.1230 0.1989 0.106 Uiso 1 1 calc R U . D 1
C223 C -0.0337(6) 1.2066(4) 0.1931(3) 0.102(3) Uani 1 1 d . U . D 1
H22H H -0.0820 1.2165 0.1776 0.123 Uiso 1 1 calc R U . D 1
H22I H -0.0445 1.2137 0.2226 0.123 Uiso 1 1 calc R U . D 1
C224 C 0.0314(7) 1.2525(5) 0.1793(4) 0.130(4) Uani 1 1 d . U . D 1
H22A H 0.0154 1.2978 0.1840 0.195 Uiso 1 1 calc R U . D 1
H22B H 0.0789 1.2432 0.1949 0.195 Uiso 1 1 calc R U . D 1
H22C H 0.0415 1.2460 0.1499 0.195 Uiso 1 1 calc R U . D 1
C231 C -0.1192(4) 0.9825(4) 0.2302(2) 0.078(2) Uani 1 1 d D . . E 1
H23D H -0.1702 1.0051 0.2305 0.093 Uiso 1 1 calc R U . E 1
H23E H -0.1290 0.9366 0.2220 0.093 Uiso 1 1 calc R U . E 1
C232 C -0.0867(5) 0.9824(4) 0.2741(3) 0.089(2) Uani 1 1 d . . . E 1
H23F H -0.0791 1.0279 0.2835 0.107 Uiso 1 1 calc R U . E 1
H23G H -0.0352 0.9603 0.2745 0.107 Uiso 1 1 calc DR U . E 1
C233 C -0.1430(6) 0.9468(5) 0.3039(3) 0.107(3) Uani 1 1 d . . . E 1
H23H H -0.1948 0.9682 0.3025 0.128 Uiso 1 1 calc R U . E 1
H23I H -0.1494 0.9011 0.2946 0.128 Uiso 1 1 calc R U . E 1
C234 C -0.1152(7) 0.9467(6) 0.3483(3) 0.132(4) Uani 1 1 d . . . E 1
H23A H -0.1532 0.9235 0.3654 0.197 Uiso 1 1 calc R U . E 1
H23B H -0.0645 0.9247 0.3501 0.197 Uiso 1 1 calc R U . E 1
H23C H -0.1099 0.9917 0.3580 0.197 Uiso 1 1 calc R U . E 1
C241 C 0.0178(8) 0.9907(10) 0.1963(11) 0.058(5) Uani 0.59(2) 1 d D . P C 1
H24D H 0.0411 0.9990 0.2236 0.070 Uiso 0.59(2) 1 calc R U P C 1
H24E H 0.0473 1.0167 0.1759 0.070 Uiso 0.59(2) 1 calc R U P C 1
C242 C 0.0269(11) 0.9163(8) 0.1858(7) 0.082(6) Uani 0.59(2) 1 d . U P C 1
H24F H 0.0109 0.9086 0.1569 0.099 Uiso 0.59(2) 1 calc R U P C 1
H24G H -0.0076 0.8902 0.2038 0.099 Uiso 0.59(2) 1 calc R U P C 1
C243 C 0.1142(13) 0.8937(12) 0.1918(5) 0.091(6) Uani 0.59(2) 1 d D U P C 1
H24H H 0.1249 0.8551 0.1744 0.110 Uiso 0.59(2) 1 calc R U P C 1
H24I H 0.1500 0.9292 0.1833 0.110 Uiso 0.59(2) 1 calc R U P C 1
C244 C 0.1290(11) 0.8763(9) 0.2377(5) 0.122(8) Uani 0.59(2) 1 d D . P C 1
H24A H 0.1833 0.8623 0.2412 0.184 Uiso 0.59(2) 1 calc R U P C 1
H24B H 0.1190 0.9147 0.2548 0.184 Uiso 0.59(2) 1 calc R U P C 1
H24C H 0.0939 0.8408 0.2459 0.184 Uiso 0.59(2) 1 calc R U P C 1
C115 C 0.597(2) -0.100(2) 0.0051(19) 0.117(12) Uani 0.31(2) 1 d D U P A 2
H11J H 0.5843 -0.1102 -0.0238 0.141 Uiso 0.31(2) 1 calc R U P A 2
H11K H 0.5523 -0.0759 0.0173 0.141 Uiso 0.31(2) 1 calc DR U P A 2
C116 C 0.671(3) -0.057(2) 0.0070(17) 0.125(11) Uani 0.31(2) 1 d D U P A 2
H11L H 0.7183 -0.0830 0.0009 0.149 Uiso 0.31(2) 1 calc R U P A 2
H11M H 0.6771 -0.0368 0.0345 0.149 Uiso 0.31(2) 1 calc R U P A 2
C117 C 0.659(3) -0.003(2) -0.0262(14) 0.135(12) Uani 0.31(2) 1 d D U P A 2
H11N H 0.6705 -0.0213 -0.0538 0.162 Uiso 0.31(2) 1 calc R U P A 2
H11O H 0.6044 0.0122 -0.0258 0.162 Uiso 0.31(2) 1 calc R U P A 2
C118 C 0.715(3) 0.0536(19) -0.0168(14) 0.144(14) Uani 0.31(2) 1 d D U P A 2
H11P H 0.7079 0.0879 -0.0375 0.216 Uiso 0.31(2) 1 calc R U P A 2
H11Q H 0.7030 0.0713 0.0105 0.216 Uiso 0.31(2) 1 calc R U P A 2
H11R H 0.7688 0.0380 -0.0174 0.216 Uiso 0.31(2) 1 calc R U P A 2
C125 C 0.663(4) -0.151(3) 0.0696(14) 0.112(15) Uani 0.246(16) 1 d D U P A 2
H12J H 0.6586 -0.1902 0.0872 0.134 Uiso 0.246(16) 1 calc R U P A 2
H12K H 0.7181 -0.1466 0.0614 0.134 Uiso 0.246(16) 1 calc R U P A 2
C126 C 0.641(3) -0.091(2) 0.0961(10) 0.121(14) Uani 0.246(16) 1 d D U P A 2
H12L H 0.5847 -0.0922 0.1029 0.145 Uiso 0.246(16) 1 calc R U P A 2
H12M H 0.6513 -0.0503 0.0804 0.145 Uiso 0.246(16) 1 calc R U P A 2
C127 C 0.690(2) -0.090(3) 0.1363(10) 0.114(14) Uani 0.246(16) 1 d D U P A 2
H12N H 0.7379 -0.1164 0.1322 0.137 Uiso 0.246(16) 1 calc R U P A 2
H12O H 0.7052 -0.0452 0.1430 0.137 Uiso 0.246(16) 1 calc R U P A 2
C128 C 0.643(3) -0.119(2) 0.1721(12) 0.124(16) Uani 0.246(16) 1 d D U P A 2
H12P H 0.6743 -0.1185 0.1972 0.185 Uiso 0.246(16) 1 calc R U P A 2
H12Q H 0.5953 -0.0931 0.1764 0.185 Uiso 0.246(16) 1 calc R U P A 2
H12R H 0.6279 -0.1643 0.1657 0.185 Uiso 0.246(16) 1 calc R U P A 2
C145 C 0.665(2) -0.2173(19) 0.0094(12) 0.125(11) Uani 0.47(2) 1 d D U P A 2
H14J H 0.7196 -0.2010 0.0097 0.150 Uiso 0.47(2) 1 calc R U P A 2
H14K H 0.6635 -0.2558 0.0278 0.150 Uiso 0.47(2) 1 calc R U P A 2
C146 C 0.649(2) -0.2419(18) -0.0345(10) 0.129(10) Uani 0.47(2) 1 d D U P A 2
H14L H 0.6626 -0.2078 -0.0548 0.155 Uiso 0.47(2) 1 calc R U P A 2
H14M H 0.5924 -0.2521 -0.0376 0.155 Uiso 0.47(2) 1 calc R U P A 2
C147 C 0.698(2) -0.304(2) -0.0423(7) 0.138(10) Uani 0.47(2) 1 d D U P A 2
H14N H 0.7537 -0.2949 -0.0368 0.166 Uiso 0.47(2) 1 calc R U P A 2
H14O H 0.6808 -0.3394 -0.0235 0.166 Uiso 0.47(2) 1 calc R U P A 2
C148 C 0.687(2) -0.3261(17) -0.0872(7) 0.174(13) Uani 0.47(2) 1 d D U P A 2
H14P H 0.7186 -0.3655 -0.0921 0.262 Uiso 0.47(2) 1 calc R U P A 2
H14Q H 0.6322 -0.3357 -0.0923 0.262 Uiso 0.47(2) 1 calc R U P A 2
H14R H 0.7048 -0.2913 -0.1056 0.262 Uiso 0.47(2) 1 calc R U P A 2
C245 C 0.0138(13) 0.9821(16) 0.200(2) 0.091(11) Uani 0.41(2) 1 d D U P C 2
H24J H 0.0451 0.9960 0.1763 0.109 Uiso 0.41(2) 1 calc R U P C 2
H24K H 0.0396 1.0000 0.2251 0.109 Uiso 0.41(2) 1 calc R U P C 2
C246 C 0.0174(16) 0.9071(14) 0.2029(9) 0.098(9) Uani 0.41(2) 1 d D U P C 2
H24L H -0.0044 0.8878 0.1775 0.117 Uiso 0.41(2) 1 calc R U P C 2
H24M H -0.0143 0.8917 0.2264 0.117 Uiso 0.41(2) 1 calc DR U P C 2
C247 C 0.1030(17) 0.8850(18) 0.2084(11) 0.116(10) Uani 0.41(2) 1 d D U P C 2
H24N H 0.1294 0.9133 0.2287 0.139 Uiso 0.41(2) 1 calc R U P C 2
H24O H 0.1045 0.8395 0.2188 0.139 Uiso 0.41(2) 1 calc R U P C 2
C248 C 0.1457(16) 0.8890(17) 0.1668(11) 0.165(13) Uani 0.41(2) 1 d D U P C 2
H24P H 0.2000 0.8750 0.1702 0.247 Uiso 0.41(2) 1 calc R U P C 2
H24Q H 0.1196 0.8605 0.1469 0.247 Uiso 0.41(2) 1 calc R U P C 2
H24R H 0.1445 0.9342 0.1568 0.247 Uiso 0.41(2) 1 calc R U P C 2
C1 C 0.1882(7) 0.7140(16) 0.2133(8) 0.136(6) Uani 0.5 1 d D U P F 1
H1A H 0.1940 0.6904 0.2397 0.163 Uiso 0.5 1 calc R U P F 1
H1B H 0.1938 0.7614 0.2185 0.163 Uiso 0.5 1 calc R U P F 1
C2 C 0.2503(11) 0.6905(12) 0.1820(7) 0.140(5) Uani 0.5 1 d D U P F 1
H2A H 0.3036 0.6991 0.1925 0.168 Uiso 0.5 1 calc R U P F 1
H2B H 0.2440 0.7137 0.1555 0.168 Uiso 0.5 1 calc R U P F 1
C3 C 0.2373(14) 0.6160(12) 0.1761(9) 0.161(6) Uani 0.5 1 d D U P F 1
H3A H 0.2190 0.5978 0.2025 0.193 Uiso 0.5 1 calc R U P F 1
H3B H 0.1947 0.6100 0.1559 0.193 Uiso 0.5 1 calc R U P F 1
O19 O 0.3037(13) 0.5774(15) 0.1625(6) 0.172(5) Uani 0.5 1 d D U P F 1
N2 N 0.297(3) 0.556(3) 0.1193(9) 0.184(7) Uani 0.5 1 d D U P F 1
O20 O 0.3497(14) 0.5201(15) 0.1046(7) 0.219(9) Uani 0.5 1 d D U P F 1
O21 O 0.2427(14) 0.5867(14) 0.1010(8) 0.218(8) Uani 0.5 1 d D U P F 1
C1B C 0.1936(7) 0.6981(17) 0.2087(7) 0.131(5) Uani 0.5 1 d D U P F 2
H1B1 H 0.1929 0.6968 0.2391 0.157 Uiso 0.5 1 calc R U P F 2
H1B2 H 0.2180 0.7400 0.2006 0.157 Uiso 0.5 1 calc R U P F 2
C2B C 0.2476(16) 0.6422(13) 0.1936(6) 0.154(5) Uani 0.5 1 d D U P F 2
H2B1 H 0.3004 0.6470 0.2056 0.185 Uiso 0.5 1 calc R U P F 2
H2B2 H 0.2262 0.5993 0.2021 0.185 Uiso 0.5 1 calc R U P F 2
C3B C 0.2517(16) 0.6464(11) 0.1461(6) 0.167(5) Uani 0.5 1 d D U P F 2
H3B1 H 0.2819 0.6849 0.1369 0.200 Uiso 0.5 1 calc R U P F 2
H3B2 H 0.1991 0.6472 0.1335 0.200 Uiso 0.5 1 calc R U P F 2
Cl Cl 0.3029(10) 0.5703(10) 0.1355(4) 0.224(5) Uani 0.5 1 d D U P F 2


_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
Mo1 N1 1.709(6) . ?
Mo1 O9 1.929(4) . ?
Mo1 O7 1.931(5) . ?
Mo1 O8 1.953(5) . ?
Mo1 O10 1.957(5) . ?
Mo1 O1 2.229(4) . ?
Mo2 O2 1.679(4) . ?
Mo2 O15 1.902(4) . ?
Mo2 O11 1.915(4) . ?
Mo2 O7 1.917(4) . ?
Mo2 O12 1.943(4) . ?
Mo2 O1 2.328(3) . ?
Mo3 O3 1.675(5) . ?
Mo3 O8 1.893(5) . ?
Mo3 O13 1.911(5) . ?
Mo3 O11 1.925(4) . ?
Mo3 O16 1.941(5) . ?
Mo3 O1 2.326(4) . ?
Mo4 O4 1.679(5) . ?
Mo4 O9 1.902(4) . ?
Mo4 O17 1.907(4) . ?
Mo4 O12 1.908(4) . ?
Mo4 O14 1.948(4) . ?
Mo4 O1 2.324(4) . ?
Mo5 O5 1.667(5) . ?
Mo5 O10 1.885(5) . ?
Mo5 O14 1.905(4) . ?
Mo5 O13 1.954(5) . ?
Mo5 O18 1.956(5) . ?
Mo5 O1 2.325(3) . ?
Mo6 O6 1.683(4) . ?
Mo6 O18 1.888(5) . ?
Mo6 O16 1.898(5) . ?
Mo6 O17 1.926(4) . ?
Mo6 O15 1.939(4) . ?
Mo6 O1 2.343(4) . ?
N1 C1B 1.480(11) . ?
N1 C1 1.481(11) . ?
N3 C131 1.520(9) . ?
N3 C121 1.523(10) . ?
N3 C115 1.523(15) . ?
N3 C141 1.527(12) . ?
N3 C111 1.528(11) . ?
N3 C145 1.533(13) . ?
N3 C125 1.539(15) . ?
N4 C231 1.510(8) . ?
N4 C241 1.519(11) . ?
N4 C211 1.524(7) . ?
N4 C245 1.525(14) . ?
N4 C221 1.546(8) . ?
C111 C112 1.51(2) . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 C113 1.45(3) . ?
C112 H11A 0.9700 . ?
C112 H11B 0.9700 . ?
C113 C114 1.521(10) . ?
C113 H11C 0.9700 . ?
C113 H11F 0.9700 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C121 C122 1.490(14) . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C122 C123 1.524(13) . ?
C122 H12F 0.9700 . ?
C122 H12G 0.9700 . ?
C123 C124 1.511(8) . ?
C123 H12H 0.9700 . ?
C123 H12I 0.9700 . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C131 C132 1.481(13) . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C132 C133 1.527(13) . ?
C132 H13F 0.9700 . ?
C132 H13G 0.9700 . ?
C133 C134 1.521(9) . ?
C133 H13H 0.9700 . ?
C133 H13I 0.9700 . ?
C134 H13A 0.9600 . ?
C134 H13B 0.9600 . ?
C134 H13C 0.9600 . ?
C141 C142 1.50(3) . ?
C141 H14D 0.9700 . ?
C141 H14E 0.9700 . ?
C142 C143 1.54(3) . ?
C142 H14F 0.9700 . ?
C142 H14G 0.9700 . ?
C143 C144 1.537(10) . ?
C143 H14H 0.9700 . ?
C143 H14I 0.9700 . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C211 C212 1.482(12) . ?
C211 H21D 0.9700 . ?
C211 H21E 0.9700 . ?
C212 C213 1.543(11) . ?
C212 H21F 0.9700 . ?
C212 H21G 0.9700 . ?
C213 C214 1.507(9) . ?
C213 H21H 0.9700 . ?
C213 H21I 0.9700 . ?
C214 H21A 0.9600 . ?
C214 H21B 0.9600 . ?
C214 H21C 0.9600 . ?
C221 C222 1.460(11) . ?
C221 H22D 0.9700 . ?
C221 H22E 0.9700 . ?
C222 C223 1.560(11) . ?
C222 H22F 0.9700 . ?
C222 H22G 0.9700 . ?
C223 C224 1.495(13) . ?
C223 H22H 0.9700 . ?
C223 H22I 0.9700 . ?
C224 H22A 0.9600 . ?
C224 H22B 0.9600 . ?
C224 H22C 0.9600 . ?
C231 C232 1.505(10) . ?
C231 H23D 0.9700 . ?
C231 H23E 0.9700 . ?
C232 C233 1.516(11) . ?
C232 H23F 0.9700 . ?
C232 H23G 0.9700 . ?
C233 C234 1.492(13) . ?
C233 H23H 0.9700 . ?
C233 H23I 0.9700 . ?
C234 H23A 0.9600 . ?
C234 H23B 0.9600 . ?
C234 H23C 0.9600 . ?
C241 C242 1.540(19) . ?
C241 H24D 0.9700 . ?
C241 H24E 0.9700 . ?
C242 C243 1.55(2) . ?
C242 H24F 0.9700 . ?
C242 H24G 0.9700 . ?
C243 C244 1.525(10) . ?
C243 H24H 0.9700 . ?
C243 H24I 0.9700 . ?
C244 H24A 0.9600 . ?
C244 H24B 0.9600 . ?
C244 H24C 0.9600 . ?
C115 C116 1.514(9) . ?
C115 H11J 0.9700 . ?
C115 H11K 0.9700 . ?
C116 C117 1.520(9) . ?
C116 H11L 0.9700 . ?
C116 H11M 0.9700 . ?
C117 C118 1.503(9) . ?
C117 H11N 0.9700 . ?
C117 H11O 0.9700 . ?
C118 H11P 0.9600 . ?
C118 H11Q 0.9600 . ?
C118 H11R 0.9600 . ?
C125 C126 1.517(9) . ?
C125 H12J 0.9700 . ?
C125 H12K 0.9700 . ?
C126 C127 1.518(9) . ?
C126 H12L 0.9700 . ?
C126 H12M 0.9700 . ?
C127 C128 1.505(9) . ?
C127 H12N 0.9700 . ?
C127 H12O 0.9700 . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C128 H12R 0.9600 . ?
C145 C146 1.511(18) . ?
C145 H14J 0.9700 . ?
C145 H14K 0.9700 . ?
C146 C147 1.517(18) . ?
C146 H14L 0.9700 . ?
C146 H14M 0.9700 . ?
C147 C148 1.509(9) . ?
C147 H14N 0.9700 . ?
C147 H14O 0.9700 . ?
C148 H14P 0.9600 . ?
C148 H14Q 0.9600 . ?
C148 H14R 0.9600 . ?
C245 C246 1.510(18) . ?
C245 H24J 0.9700 . ?
C245 H24K 0.9700 . ?
C246 C247 1.514(18) . ?
C246 H24L 0.9700 . ?
C246 H24M 0.9700 . ?
C247 C248 1.510(9) . ?
C247 H24N 0.9700 . ?
C247 H24O 0.9700 . ?
C248 H24P 0.9600 . ?
C248 H24Q 0.9600 . ?
C248 H24R 0.9600 . ?
C1 C2 1.519(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.524(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O19 1.423(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O19 N2 1.449(19) . ?
N2 O20 1.225(15) . ?
N2 O21 1.26(2) . ?
C1B C2B 1.520(8) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.518(8) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B Cl 1.785(10) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?

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 Mo1 O9 102.3(3) . . ?
N1 Mo1 O7 101.7(3) . . ?
O9 Mo1 O7 88.8(2) . . ?
N1 Mo1 O8 101.4(3) . . ?
O9 Mo1 O8 156.19(18) . . ?
O7 Mo1 O8 88.0(2) . . ?
N1 Mo1 O10 102.1(3) . . ?
O9 Mo1 O10 87.00(19) . . ?
O7 Mo1 O10 156.12(18) . . ?
O8 Mo1 O10 86.5(2) . . ?
N1 Mo1 O1 179.5(3) . . ?
O9 Mo1 O1 78.17(16) . . ?
O7 Mo1 O1 78.48(15) . . ?
O8 Mo1 O1 78.07(16) . . ?
O10 Mo1 O1 77.65(15) . . ?
O2 Mo2 O15 103.3(2) . . ?
O2 Mo2 O11 104.8(2) . . ?
O15 Mo2 O11 87.68(18) . . ?
O2 Mo2 O7 103.3(2) . . ?
O15 Mo2 O7 153.36(18) . . ?
O11 Mo2 O7 86.92(19) . . ?
O2 Mo2 O12 102.7(2) . . ?
O15 Mo2 O12 86.84(19) . . ?
O11 Mo2 O12 152.48(17) . . ?
O7 Mo2 O12 86.0(2) . . ?
O2 Mo2 O1 178.7(2) . . ?
O15 Mo2 O1 77.09(15) . . ?
O11 Mo2 O1 76.41(15) . . ?
O7 Mo2 O1 76.29(16) . . ?
O12 Mo2 O1 76.08(15) . . ?
O3 Mo3 O8 103.9(3) . . ?
O3 Mo3 O13 103.9(2) . . ?
O8 Mo3 O13 88.3(2) . . ?
O3 Mo3 O11 103.4(2) . . ?
O8 Mo3 O11 87.3(2) . . ?
O13 Mo3 O11 152.53(18) . . ?
O3 Mo3 O16 103.0(3) . . ?
O8 Mo3 O16 153.03(18) . . ?
O13 Mo3 O16 86.0(2) . . ?
O11 Mo3 O16 85.61(18) . . ?
O3 Mo3 O1 179.2(2) . . ?
O8 Mo3 O1 76.80(16) . . ?
O13 Mo3 O1 76.32(16) . . ?
O11 Mo3 O1 76.28(15) . . ?
O16 Mo3 O1 76.24(16) . . ?
O4 Mo4 O9 103.1(2) . . ?
O4 Mo4 O17 104.1(2) . . ?
O9 Mo4 O17 152.80(19) . . ?
O4 Mo4 O12 103.7(2) . . ?
O9 Mo4 O12 87.8(2) . . ?
O17 Mo4 O12 86.76(19) . . ?
O4 Mo4 O14 103.2(2) . . ?
O9 Mo4 O14 86.55(19) . . ?
O17 Mo4 O14 86.37(19) . . ?
O12 Mo4 O14 153.13(18) . . ?
O4 Mo4 O1 179.3(2) . . ?
O9 Mo4 O1 76.31(16) . . ?
O17 Mo4 O1 76.50(15) . . ?
O12 Mo4 O1 76.79(15) . . ?
O14 Mo4 O1 76.35(15) . . ?
O5 Mo5 O10 104.2(3) . . ?
O5 Mo5 O14 104.0(3) . . ?
O10 Mo5 O14 89.0(2) . . ?
O5 Mo5 O13 103.2(3) . . ?
O10 Mo5 O13 87.3(2) . . ?
O14 Mo5 O13 152.57(17) . . ?
O5 Mo5 O18 102.9(3) . . ?
O10 Mo5 O18 152.83(18) . . ?
O14 Mo5 O18 86.3(2) . . ?
O13 Mo5 O18 84.7(2) . . ?
O5 Mo5 O1 178.6(2) . . ?
O10 Mo5 O1 76.63(16) . . ?
O14 Mo5 O1 77.12(15) . . ?
O13 Mo5 O1 75.58(15) . . ?
O18 Mo5 O1 76.23(15) . . ?
O6 Mo6 O18 103.8(2) . . ?
O6 Mo6 O16 104.8(2) . . ?
O18 Mo6 O16 88.4(2) . . ?
O6 Mo6 O17 102.9(2) . . ?
O18 Mo6 O17 87.3(2) . . ?
O16 Mo6 O17 152.24(18) . . ?
O6 Mo6 O15 103.0(2) . . ?
O18 Mo6 O15 153.10(18) . . ?
O16 Mo6 O15 86.17(19) . . ?
O17 Mo6 O15 85.29(19) . . ?
O6 Mo6 O1 178.3(2) . . ?
O18 Mo6 O1 77.05(16) . . ?
O16 Mo6 O1 76.60(16) . . ?
O17 Mo6 O1 75.71(15) . . ?
O15 Mo6 O1 76.06(14) . . ?
Mo1 O1 Mo4 90.41(13) . . ?
Mo1 O1 Mo5 90.68(12) . . ?
Mo4 O1 Mo5 89.77(12) . . ?
Mo1 O1 Mo3 90.52(13) . . ?
Mo4 O1 Mo3 179.01(18) . . ?
Mo5 O1 Mo3 90.55(12) . . ?
Mo1 O1 Mo2 90.57(12) . . ?
Mo4 O1 Mo2 89.91(12) . . ?
Mo5 O1 Mo2 178.71(18) . . ?
Mo3 O1 Mo2 89.75(12) . . ?
Mo1 O1 Mo6 179.9(2) . . ?
Mo4 O1 Mo6 89.62(12) . . ?
Mo5 O1 Mo6 89.40(12) . . ?
Mo3 O1 Mo6 89.44(12) . . ?
Mo2 O1 Mo6 89.35(12) . . ?
Mo2 O7 Mo1 114.7(2) . . ?
Mo3 O8 Mo1 114.6(2) . . ?
Mo4 O9 Mo1 115.1(2) . . ?
Mo5 O10 Mo1 115.0(2) . . ?
Mo2 O11 Mo3 117.5(2) . . ?
Mo4 O12 Mo2 117.2(2) . . ?
Mo3 O13 Mo5 117.5(2) . . ?
Mo5 O14 Mo4 116.8(2) . . ?
Mo2 O15 Mo6 117.49(19) . . ?
Mo6 O16 Mo3 117.7(2) . . ?
Mo4 O17 Mo6 118.2(2) . . ?
Mo6 O18 Mo5 117.3(2) . . ?
C1B N1 Mo1 172.4(10) . . ?
C1 N1 Mo1 173.3(11) . . ?
C131 N3 C121 107.5(7) . . ?
C131 N3 C141 110.8(9) . . ?
C121 N3 C141 108.0(13) . . ?
C131 N3 C111 111.1(8) . . ?
C121 N3 C111 110.0(11) . . ?
C141 N3 C111 109.4(14) . . ?
C115 N3 C145 119(3) . . ?
C115 N3 C125 113(3) . . ?
C145 N3 C125 99(2) . . ?
C231 N4 C241 114.2(14) . . ?
C231 N4 C211 105.9(5) . . ?
C241 N4 C211 109.4(13) . . ?
C231 N4 C221 106.6(5) . . ?
C241 N4 C221 110.5(9) . . ?
C211 N4 C221 110.0(5) . . ?
C112 C111 N3 120.1(12) . . ?
C112 C111 H11D 107.3 . . ?
N3 C111 H11D 107.3 . . ?
C112 C111 H11E 107.3 . . ?
N3 C111 H11E 107.3 . . ?
H11D C111 H11E 106.9 . . ?
C113 C112 C111 117.4(19) . . ?
C113 C112 H11A 107.9 . . ?
C111 C112 H11A 107.9 . . ?
C113 C112 H11B 107.9 . . ?
C111 C112 H11B 107.9 . . ?
H11A C112 H11B 107.2 . . ?
C112 C113 C114 121(2) . . ?
C112 C113 H11C 107.2 . . ?
C114 C113 H11C 107.2 . . ?
C112 C113 H11F 107.2 . . ?
C114 C113 H11F 107.2 . . ?
H11C C113 H11F 106.8 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N3 116.3(9) . . ?
C122 C121 H12D 108.2 . . ?
N3 C121 H12D 108.2 . . ?
C122 C121 H12E 108.2 . . ?
N3 C121 H12E 108.2 . . ?
H12D C121 H12E 107.4 . . ?
C121 C122 C123 110.9(8) . . ?
C121 C122 H12F 109.5 . . ?
C123 C122 H12F 109.5 . . ?
C121 C122 H12G 109.5 . . ?
C123 C122 H12G 109.5 . . ?
H12F C122 H12G 108.0 . . ?
C124 C123 C122 114.6(9) . . ?
C124 C123 H12H 108.6 . . ?
C122 C123 H12H 108.6 . . ?
C124 C123 H12I 108.6 . . ?
C122 C123 H12I 108.6 . . ?
H12H C123 H12I 107.6 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C132 C131 N3 116.9(7) . . ?
C132 C131 H13D 108.1 . . ?
N3 C131 H13D 108.1 . . ?
C132 C131 H13E 108.1 . . ?
N3 C131 H13E 108.1 . . ?
H13D C131 H13E 107.3 . . ?
C131 C132 C133 107.3(9) . . ?
C131 C132 H13F 110.2 . . ?
C133 C132 H13F 110.2 . . ?
C131 C132 H13G 110.2 . . ?
C133 C132 H13G 110.2 . . ?
H13F C132 H13G 108.5 . . ?
C134 C133 C132 111.1(12) . . ?
C134 C133 H13H 109.4 . . ?
C132 C133 H13H 109.4 . . ?
C134 C133 H13I 109.4 . . ?
C132 C133 H13I 109.4 . . ?
H13H C133 H13I 108.0 . . ?
C133 C134 H13A 109.5 . . ?
C133 C134 H13B 109.5 . . ?
H13A C134 H13B 109.5 . . ?
C133 C134 H13C 109.5 . . ?
H13A C134 H13C 109.5 . . ?
H13B C134 H13C 109.5 . . ?
C142 C141 N3 111.1(18) . . ?
C142 C141 H14D 109.4 . . ?
N3 C141 H14D 109.4 . . ?
C142 C141 H14E 109.4 . . ?
N3 C141 H14E 109.4 . . ?
H14D C141 H14E 108.0 . . ?
C141 C142 C143 111.3(19) . . ?
C141 C142 H14F 109.4 . . ?
C143 C142 H14F 109.4 . . ?
C141 C142 H14G 109.4 . . ?
C143 C142 H14G 109.4 . . ?
H14F C142 H14G 108.0 . . ?
C144 C143 C142 108.4(17) . . ?
C144 C143 H14H 110.0 . . ?
C142 C143 H14H 110.0 . . ?
C144 C143 H14I 110.0 . . ?
C142 C143 H14I 110.0 . . ?
H14H C143 H14I 108.4 . . ?
C143 C144 H14A 109.5 . . ?
C143 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C143 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C212 C211 N4 118.6(6) . . ?
C212 C211 H21D 107.7 . . ?
N4 C211 H21D 107.7 . . ?
C212 C211 H21E 107.7 . . ?
N4 C211 H21E 107.7 . . ?
H21D C211 H21E 107.1 . . ?
C211 C212 C213 108.1(8) . . ?
C211 C212 H21F 110.1 . . ?
C213 C212 H21F 110.1 . . ?
C211 C212 H21G 110.1 . . ?
C213 C212 H21G 110.1 . . ?
H21F C212 H21G 108.4 . . ?
C214 C213 C212 108.4(9) . . ?
C214 C213 H21H 110.0 . . ?
C212 C213 H21H 110.0 . . ?
C214 C213 H21I 110.0 . . ?
C212 C213 H21I 110.0 . . ?
H21H C213 H21I 108.4 . . ?
C213 C214 H21A 109.5 . . ?
C213 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C213 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C222 C221 N4 118.5(7) . . ?
C222 C221 H22D 107.7 . . ?
N4 C221 H22D 107.7 . . ?
C222 C221 H22E 107.7 . . ?
N4 C221 H22E 107.7 . . ?
H22D C221 H22E 107.1 . . ?
C221 C222 C223 108.0(7) . . ?
C221 C222 H22F 110.1 . . ?
C223 C222 H22F 110.1 . . ?
C221 C222 H22G 110.1 . . ?
C223 C222 H22G 110.1 . . ?
H22F C222 H22G 108.4 . . ?
C224 C223 C222 111.1(9) . . ?
C224 C223 H22H 109.4 . . ?
C222 C223 H22H 109.4 . . ?
C224 C223 H22I 109.4 . . ?
C222 C223 H22I 109.4 . . ?
H22H C223 H22I 108.0 . . ?
C223 C224 H22A 109.5 . . ?
C223 C224 H22B 109.5 . . ?
H22A C224 H22B 109.5 . . ?
C223 C224 H22C 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
C232 C231 N4 117.0(6) . . ?
C232 C231 H23D 108.0 . . ?
N4 C231 H23D 108.0 . . ?
C232 C231 H23E 108.0 . . ?
N4 C231 H23E 108.0 . . ?
H23D C231 H23E 107.3 . . ?
C231 C232 C233 110.9(7) . . ?
C231 C232 H23F 109.5 . . ?
C233 C232 H23F 109.5 . . ?
C231 C232 H23G 109.5 . . ?
C233 C232 H23G 109.5 . . ?
H23F C232 H23G 108.0 . . ?
C234 C233 C232 113.6(8) . . ?
C234 C233 H23H 108.9 . . ?
C232 C233 H23H 108.9 . . ?
C234 C233 H23I 108.9 . . ?
C232 C233 H23I 108.9 . . ?
H23H C233 H23I 107.7 . . ?
C233 C234 H23A 109.5 . . ?
C233 C234 H23B 109.5 . . ?
H23A C234 H23B 109.5 . . ?
C233 C234 H23C 109.5 . . ?
H23A C234 H23C 109.5 . . ?
H23B C234 H23C 109.5 . . ?
N4 C241 C242 113.6(14) . . ?
N4 C241 H24D 108.8 . . ?
C242 C241 H24D 108.8 . . ?
N4 C241 H24E 108.8 . . ?
C242 C241 H24E 108.8 . . ?
H24D C241 H24E 107.7 . . ?
C241 C242 C243 110.6(14) . . ?
C241 C242 H24F 109.5 . . ?
C243 C242 H24F 109.5 . . ?
C241 C242 H24G 109.5 . . ?
C243 C242 H24G 109.5 . . ?
H24F C242 H24G 108.1 . . ?
C244 C243 C242 109.9(15) . . ?
C244 C243 H24H 109.7 . . ?
C242 C243 H24H 109.7 . . ?
C244 C243 H24I 109.7 . . ?
C242 C243 H24I 109.7 . . ?
H24H C243 H24I 108.2 . . ?
C243 C244 H24A 109.5 . . ?
C243 C244 H24B 109.5 . . ?
H24A C244 H24B 109.5 . . ?
C243 C244 H24C 109.5 . . ?
H24A C244 H24C 109.5 . . ?
H24B C244 H24C 109.5 . . ?
C116 C115 N3 108(2) . . ?
C116 C115 H11J 110.1 . . ?
N3 C115 H11J 110.1 . . ?
C116 C115 H11K 110.1 . . ?
N3 C115 H11K 110.1 . . ?
H11J C115 H11K 108.4 . . ?
C115 C116 C117 105.4(18) . . ?
C115 C116 H11L 110.7 . . ?
C117 C116 H11L 110.7 . . ?
C115 C116 H11M 110.7 . . ?
C117 C116 H11M 110.7 . . ?
H11L C116 H11M 108.8 . . ?
C118 C117 C116 108(2) . . ?
C118 C117 H11N 110.0 . . ?
C116 C117 H11N 110.0 . . ?
C118 C117 H11O 110.0 . . ?
C116 C117 H11O 110.0 . . ?
H11N C117 H11O 108.4 . . ?
C117 C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C117 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C126 C125 N3 117(3) . . ?
C126 C125 H12J 107.9 . . ?
N3 C125 H12J 107.9 . . ?
C126 C125 H12K 107.9 . . ?
N3 C125 H12K 107.9 . . ?
H12J C125 H12K 107.2 . . ?
C125 C126 C127 110(2) . . ?
C125 C126 H12L 109.6 . . ?
C127 C126 H12L 109.6 . . ?
C125 C126 H12M 109.6 . . ?
C127 C126 H12M 109.6 . . ?
H12L C126 H12M 108.1 . . ?
C128 C127 C126 111(3) . . ?
C128 C127 H12N 109.5 . . ?
C126 C127 H12N 109.5 . . ?
C128 C127 H12O 109.5 . . ?
C126 C127 H12O 109.5 . . ?
H12N C127 H12O 108.1 . . ?
C127 C128 H12P 109.5 . . ?
C127 C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C127 C128 H12R 109.5 . . ?
H12P C128 H12R 109.5 . . ?
H12Q C128 H12R 109.5 . . ?
C146 C145 N3 121(2) . . ?
C146 C145 H14J 107.0 . . ?
N3 C145 H14J 107.0 . . ?
C146 C145 H14K 107.0 . . ?
N3 C145 H14K 107.0 . . ?
H14J C145 H14K 106.8 . . ?
C145 C146 C147 108.7(17) . . ?
C145 C146 H14L 109.9 . . ?
C147 C146 H14L 109.9 . . ?
C145 C146 H14M 109.9 . . ?
C147 C146 H14M 109.9 . . ?
H14L C146 H14M 108.3 . . ?
C148 C147 C146 109.4(19) . . ?
C148 C147 H14N 109.8 . . ?
C146 C147 H14N 109.8 . . ?
C148 C147 H14O 109.8 . . ?
C146 C147 H14O 109.8 . . ?
H14N C147 H14O 108.2 . . ?
C147 C148 H14P 109.5 . . ?
C147 C148 H14Q 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
C147 C148 H14R 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?
C246 C245 N4 118(2) . . ?
C246 C245 H24J 107.9 . . ?
N4 C245 H24J 107.9 . . ?
C246 C245 H24K 107.9 . . ?
N4 C245 H24K 107.9 . . ?
H24J C245 H24K 107.2 . . ?
C245 C246 C247 109.7(19) . . ?
C245 C246 H24L 109.7 . . ?
C247 C246 H24L 109.7 . . ?
C245 C246 H24M 109.7 . . ?
C247 C246 H24M 109.7 . . ?
H24L C246 H24M 108.2 . . ?
C248 C247 C246 109(2) . . ?
C248 C247 H24N 109.8 . . ?
C246 C247 H24N 109.8 . . ?
C248 C247 H24O 109.8 . . ?
C246 C247 H24O 109.8 . . ?
H24N C247 H24O 108.2 . . ?
C247 C248 H24P 109.5 . . ?
C247 C248 H24Q 109.5 . . ?
H24P C248 H24Q 109.5 . . ?
C247 C248 H24R 109.5 . . ?
H24P C248 H24R 109.5 . . ?
H24Q C248 H24R 109.5 . . ?
N1 C1 C2 105.9(13) . . ?
N1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 C3 106.7(8) . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O19 C3 C2 117(2) . . ?
O19 C3 H3A 108.0 . . ?
C2 C3 H3A 108.0 . . ?
O19 C3 H3B 108.0 . . ?
C2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C3 O19 N2 113(2) . . ?
O20 N2 O21 129(3) . . ?
O20 N2 O19 119(2) . . ?
O21 N2 O19 110(2) . . ?
N1 C1B C2B 118.6(16) . . ?
N1 C1B H1B1 107.7 . . ?
C2B C1B H1B1 107.7 . . ?
N1 C1B H1B2 107.7 . . ?
C2B C1B H1B2 107.7 . . ?
H1B1 C1B H1B2 107.1 . . ?
C3B C2B C1B 107.5(8) . . ?
C3B C2B H2B1 110.2 . . ?
C1B C2B H2B1 110.2 . . ?
C3B C2B H2B2 110.2 . . ?
C1B C2B H2B2 110.2 . . ?
H2B1 C2B H2B2 108.5 . . ?
C2B C3B Cl 99.4(14) . . ?
C2B C3B H3B1 111.9 . . ?
Cl C3B H3B1 111.9 . . ?
C2B C3B H3B2 111.9 . . ?
Cl C3B H3B2 111.9 . . ?
H3B1 C3B H3B2 109.6 . . ?

_refine_diff_density_max         1.391
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.096

