# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1058899'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_date             2015-04-09T16:41:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C216  H272  Mo4 N16 Ni1  P4  V4'
_chemical_formula_sum            'C216 H272 Mo4 N16 Ni1 P4 V4'
_chemical_formula_weight         3862.77
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_Int_Tables_number      82
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   26.779(6)
_cell_length_b                   26.779(6)
_cell_length_c                   21.946(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15737(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8952
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      22.58
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    0.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3992

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2014'
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_T_max  0.86
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.942

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.1878
_diffrn_reflns_number            18286
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.145
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_full        24.986
_diffrn_measured_fraction_theta_full 0.755
_diffrn_measured_fraction_theta_max 0.755
_diffrn_reflns_Laue_measured_fraction_full 0.755
_diffrn_reflns_Laue_measured_fraction_max 0.755
_diffrn_reflns_point_group_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.648
_reflns_Friedel_fraction_full    0.535
_reflns_Friedel_fraction_max     0.534
_reflns_Friedel_coverage         0.667
_reflns_number_total             8946
_reflns_number_gt                5068
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1393P)²+961.0591P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8946
_refine_ls_number_parameters     455
_refine_ls_number_restraints     885
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2776
_refine_ls_R_factor_gt           0.185
_refine_ls_wR_factor_ref         0.5056
_refine_ls_wR_factor_gt          0.4578
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1368 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_diff_density_max         2.391
_refine_diff_density_min         -2.325
_refine_diff_density_rms         0.189

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.301 0.529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.339 1.112 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.683 0.686 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
P1 P 0.0460(4) 0.9541(4) 0.9431(4) 0.038(3) Uiso 1 1 d . . . . .
Ni1 Ni 0 1 1 0.032(2) Uiso 1 4 d S . P A .
Mo1 Mo 0.11002(13) 0.88995(13) 0.86213(14) 0.0428(10) Uiso 1 1 d . . . . .
N4 N 0.1463(14) 0.8548(14) 0.8174(16) 0.062(10) Uiso 1 1 d . . . . .
C3 C 0.088(3) 0.990(3) 0.890(3) 0.12(2) Uiso 1 1 d . . . . .
N3 N 0.1228(13) 0.9621(13) 0.8482(15) 0.058(10) Uiso 1 1 d . . . . .
V1 V 0.1954(7) 0.8206(7) 0.7605(7) 0.046(5) Uiso 0.506(14) 1 d . . P A -1
N1 N 0.130(2) 0.887(2) 0.955(2) 0.02 Uiso 0.506(14) 1 d . U P A -1
C1 C 0.1001 0.921(4) 0.988(4) 0.05(2) Uiso 0.506(14) 1 d . . P A -1
C2 C 0.0129 0.899(3) 0.903(3) 0.039(19) Uiso 0.506(14) 1 d . . P A -1
N2 N 0.0395 0.8697(19) 0.852(2) 0.02 Uiso 0.506(14) 1 d . U P A -1
C50 C 0.160(2) 0.856(2) 0.988(2) 0.04(2) Uiso 0.506(14) 1 d D . P A -1
C51 C 0.182(2) 0.8735(18) 1.040(2) 0.06(2) Uiso 0.506(14) 1 d D . P A -1
H51 H 0.1735 0.9063 1.0536 0.071 Uiso 0.506(14) 1 calc R U P A -1
C52 C 0.2161(19) 0.8446(19) 1.077(2) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
C53 C 0.225(2) 0.7997(17) 1.053(2) 0.035(19) Uiso 0.506(14) 1 d D . P A -1
H53 H 0.2493 0.7806 1.0751 0.042 Uiso 0.506(14) 1 calc R U P A -1
C54 C 0.2073(19) 0.7768(16) 1.004(2) 0.02 Uiso 0.506(14) 1 d D U P A -1
C55 C 0.173(2) 0.808(2) 0.971(2) 0.05(3) Uiso 0.506(14) 1 d D . P A -1
H55 H 0.1577 0.7952 0.9357 0.059 Uiso 0.506(14) 1 calc R U P A -1
C56 C 0.237(3) 0.867(3) 1.134(3) 0.08(3) Uiso 0.506(14) 1 d D . P A -1
H56A H 0.2229 0.901 1.1392 0.113 Uiso 0.253(7) 1 calc R U P A -1
H56B H 0.2278 0.8466 1.1688 0.113 Uiso 0.253(7) 1 calc R U P A -1
H56C H 0.2733 0.8696 1.1306 0.113 Uiso 0.253(7) 1 calc R U P A -1
H56D H 0.2598 0.8438 1.1532 0.113 Uiso 0.253(7) 1 calc R U P A -1
H56E H 0.2548 0.8982 1.1236 0.113 Uiso 0.253(7) 1 calc R U P A -1
H56F H 0.2094 0.8752 1.1618 0.113 Uiso 0.253(7) 1 calc R U P A -1
C57 C 0.217(4) 0.725(2) 0.982(4) 0.13(5) Uiso 0.506(14) 1 d D . P A -1
H57A H 0.1982 0.7191 0.9441 0.188 Uiso 0.253(7) 1 calc R U P A -1
H57B H 0.2529 0.721 0.9734 0.188 Uiso 0.253(7) 1 calc R U P A -1
H57C H 0.2068 0.7009 1.0128 0.188 Uiso 0.253(7) 1 calc R U P A -1
H57D H 0.2404 0.7083 1.0094 0.188 Uiso 0.253(7) 1 calc R U P A -1
H57E H 0.1857 0.7063 0.9802 0.188 Uiso 0.253(7) 1 calc R U P A -1
H57F H 0.2318 0.7264 0.9408 0.188 Uiso 0.253(7) 1 calc R U P A -1
C40 C 0.011(2) 0.839(3) 0.819(2) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
C41 C -0.034(2) 0.821(3) 0.838(2) 0.05(2) Uiso 0.506(14) 1 d D . P A -1
H41 H -0.045 0.8275 0.8781 0.059 Uiso 0.506(14) 1 calc R U P A -1
C42 C -0.067(2) 0.793(3) 0.798(3) 0.06(3) Uiso 0.506(14) 1 d D . P A -1
C43 C -0.044(3) 0.779(3) 0.747(3) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
H43 H -0.0589 0.7511 0.7265 0.08 Uiso 0.506(14) 1 calc R U P A -1
C44 C -0.004(2) 0.798(2) 0.719(2) 0.035(18) Uiso 0.506(14) 1 d D . P A -1
C45 C 0.022(3) 0.832(3) 0.759(3) 0.10(4) Uiso 0.506(14) 1 d D . P A -1
H45 H 0.0494 0.8509 0.742 0.122 Uiso 0.506(14) 1 calc R U P A -1
C46 C -0.113(3) 0.769(4) 0.826(4) 0.11(4) Uiso 0.506(14) 1 d D . P A -1
H46A H -0.1213 0.787 0.8639 0.16 Uiso 0.253(7) 1 calc R U P A -1
H46B H -0.1407 0.7719 0.7975 0.16 Uiso 0.253(7) 1 calc R U P A -1
H46C H -0.1061 0.7342 0.8352 0.16 Uiso 0.253(7) 1 calc R U P A -1
H46D H -0.1241 0.7418 0.8005 0.16 Uiso 0.253(7) 1 calc R U P A -1
H46E H -0.1047 0.7568 0.8669 0.16 Uiso 0.253(7) 1 calc R U P A -1
H46F H -0.1393 0.7945 0.8292 0.16 Uiso 0.253(7) 1 calc R U P A -1
C47 C 0.015(3) 0.789(3) 0.656(3) 0.08(3) Uiso 0.506(14) 1 d D . P A -1
H47A H 0.0451 0.8093 0.6496 0.115 Uiso 0.253(7) 1 calc R U P A -1
H47B H 0.0226 0.754 0.6512 0.115 Uiso 0.253(7) 1 calc R U P A -1
H47C H -0.0108 0.7993 0.6266 0.115 Uiso 0.253(7) 1 calc R U P A -1
H47D H -0.0071 0.7657 0.6353 0.115 Uiso 0.253(7) 1 calc R U P A -1
H47E H 0.0153 0.8211 0.6338 0.115 Uiso 0.253(7) 1 calc R U P A -1
H47F H 0.0487 0.7758 0.6583 0.115 Uiso 0.253(7) 1 calc R U P A -1
C60 C 0.267(2) 0.852(3) 0.764(2) 0.05(2) Uiso 0.506(14) 1 d D . P A -1
C61 C 0.293(3) 0.863(4) 0.700(3) 0.10(4) Uiso 0.506(14) 1 d D . P A -1
C62 C 0.345(2) 0.881(3) 0.709(3) 0.06(3) Uiso 0.506(14) 1 d D . P A -1
H62 H 0.3664 0.8814 0.6742 0.077 Uiso 0.506(14) 1 calc R U P A -1
C63 C 0.364(2) 0.897(4) 0.762(3) 0.10(4) Uiso 0.506(14) 1 d D . P A -1
C64 C 0.334(3) 0.886(5) 0.814(3) 0.12(5) Uiso 0.506(14) 1 d D . P A -1
H64 H 0.3477 0.8931 0.8533 0.141 Uiso 0.506(14) 1 calc R U P A -1
C65 C 0.288(2) 0.867(3) 0.812(3) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
C66 C 0.270(3) 0.858(4) 0.641(3) 0.09(3) Uiso 0.506(14) 1 d D . P A -1
H66A H 0.236 0.8458 0.645 0.142 Uiso 0.506(14) 1 calc R U P A -1
H66B H 0.2696 0.8909 0.6204 0.142 Uiso 0.506(14) 1 calc R U P A -1
H66C H 0.2897 0.8348 0.6159 0.142 Uiso 0.506(14) 1 calc R U P A -1
C67 C 0.419(3) 0.910(6) 0.758(5) 0.20(8) Uiso 0.506(14) 1 d D . P A -1
H67A H 0.4308 0.9217 0.7976 0.3 Uiso 0.253(7) 1 calc R U P A -1
H67B H 0.4377 0.8807 0.7452 0.3 Uiso 0.253(7) 1 calc R U P A -1
H67C H 0.4234 0.9369 0.7276 0.3 Uiso 0.253(7) 1 calc R U P A -1
H67D H 0.4305 0.9045 0.7161 0.3 Uiso 0.253(7) 1 calc R U P A -1
H67E H 0.4236 0.9455 0.7684 0.3 Uiso 0.253(7) 1 calc R U P A -1
H67F H 0.4379 0.8893 0.786 0.3 Uiso 0.253(7) 1 calc R U P A -1
C68 C 0.268(3) 0.855(4) 0.872(3) 0.10(4) Uiso 0.506(14) 1 d D . P A -1
H68A H 0.289 0.8697 0.9039 0.149 Uiso 0.506(14) 1 calc R U P A -1
H68B H 0.2339 0.8689 0.8757 0.149 Uiso 0.506(14) 1 calc R U P A -1
H68C H 0.2663 0.8188 0.8776 0.149 Uiso 0.506(14) 1 calc R U P A -1
C70 C 0.191(2) 0.745(2) 0.800(4) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
C71 C 0.242(3) 0.717(3) 0.805(5) 0.10(5) Uiso 0.506(14) 1 d D . P A -1
C72 C 0.236(2) 0.668(3) 0.838(4) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
H72 H 0.2655 0.649 0.8443 0.089 Uiso 0.506(14) 1 calc R U P A -1
C73 C 0.193(3) 0.649(3) 0.859(4) 0.09(3) Uiso 0.506(14) 1 d D . P A -1
C74 C 0.150(2) 0.680(2) 0.847(3) 0.05(2) Uiso 0.506(14) 1 d D . P A -1
H74 H 0.1188 0.6691 0.862 0.064 Uiso 0.506(14) 1 calc R U P A -1
C75 C 0.151(2) 0.724(2) 0.817(3) 0.027(19) Uiso 0.506(14) 1 d D . P A -1
C76 C 0.291(3) 0.738(4) 0.791(7) 0.12(5) Uiso 0.506(14) 1 d D . P A -1
H76A H 0.286 0.77 0.7697 0.181 Uiso 0.506(14) 1 calc R U P A -1
H76B H 0.3093 0.744 0.829 0.181 Uiso 0.506(14) 1 calc R U P A -1
H76C H 0.3095 0.7152 0.7651 0.181 Uiso 0.506(14) 1 calc R U P A -1
C77 C 0.199(4) 0.604(4) 0.898(6) 0.16(6) Uiso 0.506(14) 1 d D . P A -1
H77A H 0.1655 0.5926 0.9117 0.243 Uiso 0.253(7) 1 calc R U P A -1
H77B H 0.2149 0.5774 0.875 0.243 Uiso 0.253(7) 1 calc R U P A -1
H77C H 0.2189 0.6124 0.934 0.243 Uiso 0.253(7) 1 calc R U P A -1
H77D H 0.234 0.5956 0.9021 0.243 Uiso 0.253(7) 1 calc R U P A -1
H77E H 0.1847 0.6108 0.9388 0.243 Uiso 0.253(7) 1 calc R U P A -1
H77F H 0.1806 0.5759 0.8798 0.243 Uiso 0.253(7) 1 calc R U P A -1
C78 C 0.102(2) 0.747(3) 0.810(4) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
H78A H 0.0765 0.7246 0.8267 0.106 Uiso 0.506(14) 1 calc R U P A -1
H78B H 0.1014 0.7787 0.8323 0.106 Uiso 0.506(14) 1 calc R U P A -1
H78C H 0.0957 0.7529 0.7669 0.106 Uiso 0.506(14) 1 calc R U P A -1
C80 C 0.158(2) 0.8196(17) 0.675(2) 0.02 Uiso 0.506(14) 1 d D U P A -1
C81 C 0.152(4) 0.769(2) 0.639(4) 0.09(3) Uiso 0.506(14) 1 d D . P A -1
C82 C 0.129(4) 0.776(2) 0.578(3) 0.09(3) Uiso 0.506(14) 1 d D . P A -1
H82 H 0.126 0.7477 0.5528 0.102 Uiso 0.506(14) 1 calc R U P A -1
C83 C 0.113(4) 0.820(3) 0.556(3) 0.09(3) Uiso 0.506(14) 1 d D . P A -1
C84 C 0.122(4) 0.862(2) 0.595(3) 0.08(3) Uiso 0.506(14) 1 d D . P A -1
H84 H 0.1135 0.8942 0.5796 0.097 Uiso 0.506(14) 1 calc R U P A -1
C85 C 0.142(2) 0.8596(18) 0.651(2) 0.02 Uiso 0.506(14) 1 d D U P A -1
C86 C 0.175(3) 0.722(2) 0.657(3) 0.06(3) Uiso 0.506(14) 1 d D . P A -1
H86A H 0.1876 0.7242 0.699 0.096 Uiso 0.506(14) 1 calc R U P A -1
H86B H 0.1509 0.6945 0.6544 0.096 Uiso 0.506(14) 1 calc R U P A -1
H86C H 0.2034 0.7147 0.6296 0.096 Uiso 0.506(14) 1 calc R U P A -1
C87 C 0.090(6) 0.816(4) 0.494(4) 0.19(7) Uiso 0.506(14) 1 d D . P A -1
H87A H 0.0787 0.8486 0.48 0.284 Uiso 0.253(7) 1 calc R U P A -1
H87B H 0.1139 0.8018 0.465 0.284 Uiso 0.253(7) 1 calc R U P A -1
H87C H 0.0606 0.7933 0.4965 0.284 Uiso 0.253(7) 1 calc R U P A -1
H87D H 0.0901 0.7805 0.481 0.284 Uiso 0.253(7) 1 calc R U P A -1
H87E H 0.0549 0.8273 0.4959 0.284 Uiso 0.253(7) 1 calc R U P A -1
H87F H 0.1082 0.8359 0.4645 0.284 Uiso 0.253(7) 1 calc R U P A -1
C88 C 0.149(3) 0.908(2) 0.681(3) 0.06(2) Uiso 0.506(14) 1 d D . P A -1
H88A H 0.134 0.9344 0.6553 0.084 Uiso 0.506(14) 1 calc R U P A -1
H88B H 0.1322 0.9077 0.7204 0.084 Uiso 0.506(14) 1 calc R U P A -1
H88C H 0.1844 0.9144 0.6859 0.084 Uiso 0.506(14) 1 calc R U P A -1
C90 C 0.1483(19) 0.993(2) 0.807(3) 0.02 Uiso 0.506(14) 1 d D U P A -1
C91 C 0.127(2) 1.032(3) 0.776(3) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
H91 H 0.0924 1.0385 0.7819 0.083 Uiso 0.506(14) 1 calc R U P A -1
C92 C 0.154(2) 1.063(3) 0.734(3) 0.06(3) Uiso 0.506(14) 1 d D . P A -1
C93 C 0.2022(19) 1.052(2) 0.731(3) 0.05(3) Uiso 0.506(14) 1 d D . P A -1
H93 H 0.2221 1.0755 0.7089 0.059 Uiso 0.506(14) 1 calc R U P A -1
C94 C 0.2273(18) 1.013(2) 0.753(3) 0.05(2) Uiso 0.506(14) 1 d D . P A -1
C95 C 0.199(2) 0.989(3) 0.801(3) 0.07(3) Uiso 0.506(14) 1 d D . P A -1
H95 H 0.2168 0.9688 0.83 0.088 Uiso 0.506(14) 1 calc R U P A -1
C96 C 0.125(3) 1.102(4) 0.699(5) 0.11(4) Uiso 0.506(14) 1 d D . P A -1
H96A H 0.09 1.1014 0.7116 0.167 Uiso 0.253(7) 1 calc R U P A -1
H96B H 0.1391 1.1354 0.708 0.167 Uiso 0.253(7) 1 calc R U P A -1
H96C H 0.1276 1.0957 0.6553 0.167 Uiso 0.253(7) 1 calc R U P A -1
H96D H 0.1478 1.1203 0.6717 0.167 Uiso 0.253(7) 1 calc R U P A -1
H96E H 0.0987 1.0863 0.6753 0.167 Uiso 0.253(7) 1 calc R U P A -1
H96F H 0.1102 1.126 0.7279 0.167 Uiso 0.253(7) 1 calc R U P A -1
C97 C 0.283(2) 1.006(4) 0.752(4) 0.10(4) Uiso 0.506(14) 1 d D . P A -1
H97A H 0.2915 0.9741 0.7719 0.147 Uiso 0.253(7) 1 calc R U P A -1
H97B H 0.2948 1.0056 0.7101 0.147 Uiso 0.253(7) 1 calc R U P A -1
H97C H 0.299 1.0334 0.7744 0.147 Uiso 0.253(7) 1 calc R U P A -1
H97D H 0.2987 1.0346 0.7324 0.147 Uiso 0.253(7) 1 calc R U P A -1
H97E H 0.2954 1.0031 0.7942 0.147 Uiso 0.253(7) 1 calc R U P A -1
H97F H 0.2912 0.9754 0.7298 0.147 Uiso 0.253(7) 1 calc R U P A -1
V11 V 0.1823(6) 0.8039(7) 0.7608(6) 0.031(4) Uiso 0.494(14) 1 d . . P A -2
C11 C 0.074(4) 0.898(3) 0.988(4) 0.06(3) Uiso 0.494(14) 1 d . . P A -2
N11 N 0.113(2) 0.869(2) 0.955(2) 0.02 Uiso 0.494(14) 1 d . U P A -2
C12 C 0.007(4) 0.927(4) 0.879(4) 0.07(3) Uiso 0.494(14) 1 d . . P A -2
N12 N 0.033(2) 0.887(2) 0.845(3) 0.02 Uiso 0.494(14) 1 d . U P A -2
C140 C 0.006(2) 0.8515(19) 0.808(3) 0.02 Uiso 0.494(14) 1 d D U P A -2
C141 C -0.031(3) 0.8734(18) 0.775(3) 0.06(2) Uiso 0.494(14) 1 d D . P A -2
H141 H -0.0359 0.9085 0.7781 0.066 Uiso 0.494(14) 1 calc R U P A -2
C142 C -0.065(2) 0.8461(19) 0.735(3) 0.04(2) Uiso 0.494(14) 1 d D . P A -2
C143 C -0.054(2) 0.7975(17) 0.733(3) 0.03(2) Uiso 0.494(14) 1 d D . P A -2
H143 H -0.078 0.7774 0.7133 0.034 Uiso 0.494(14) 1 calc R U P A -2
C144 C -0.014(3) 0.7724(18) 0.755(3) 0.07(3) Uiso 0.494(14) 1 d D . P A -2
C145 C 0.010(2) 0.801(2) 0.802(3) 0.05(2) Uiso 0.494(14) 1 d D . P A -2
H145 H 0.0306 0.7831 0.8309 0.061 Uiso 0.494(14) 1 calc R U P A -2
C146 C -0.100(4) 0.875(3) 0.695(5) 0.12(5) Uiso 0.494(14) 1 d D . P A -2
H14A H -0.0997 0.9102 0.7076 0.184 Uiso 0.247(7) 1 calc R U P A -2
H14B H -0.0891 0.8724 0.6525 0.184 Uiso 0.247(7) 1 calc R U P A -2
H14C H -0.1336 0.8614 0.6994 0.184 Uiso 0.247(7) 1 calc R U P A -2
H14D H -0.1152 0.8525 0.6654 0.184 Uiso 0.247(7) 1 calc R U P A -2
H14E H -0.1258 0.8903 0.7205 0.184 Uiso 0.247(7) 1 calc R U P A -2
H14F H -0.0814 0.9013 0.6736 0.184 Uiso 0.247(7) 1 calc R U P A -2
C147 C -0.007(4) 0.717(2) 0.754(5) 0.12(4) Uiso 0.494(14) 1 d D . P A -2
H14G H 0.025 0.7084 0.7727 0.173 Uiso 0.247(7) 1 calc R U P A -2
H14H H -0.0342 0.7008 0.7771 0.173 Uiso 0.247(7) 1 calc R U P A -2
H14I H -0.0078 0.7047 0.7119 0.173 Uiso 0.247(7) 1 calc R U P A -2
H14J H -0.0363 0.7008 0.7351 0.173 Uiso 0.247(7) 1 calc R U P A -2
H14K H 0.0229 0.7084 0.7307 0.173 Uiso 0.247(7) 1 calc R U P A -2
H14L H -0.0036 0.7045 0.7959 0.173 Uiso 0.247(7) 1 calc R U P A -2
C150 C 0.144(2) 0.839(3) 0.985(2) 0.026(19) Uiso 0.494(14) 1 d D . P A -2
C151 C 0.128(2) 0.820(3) 1.040(3) 0.06(3) Uiso 0.494(14) 1 d D . P A -2
H151 H 0.0962 0.8307 1.0548 0.073 Uiso 0.494(14) 1 calc R U P A -2
C152 C 0.156(2) 0.785(3) 1.076(3) 0.09(3) Uiso 0.494(14) 1 d D . P A -2
C153 C 0.2023(17) 0.778(2) 1.055(2) 0.02 Uiso 0.494(14) 1 d D U P A -2
H153 H 0.2235 0.7597 1.0811 0.024 Uiso 0.494(14) 1 calc R U P A -2
C154 C 0.2238(16) 0.793(2) 1.003(2) 0.02 Uiso 0.494(14) 1 d D U P A -2
C155 C 0.191(2) 0.825(2) 0.968(2) 0.021(17) Uiso 0.494(14) 1 d D . P A -2
H155 H 0.2027 0.8361 0.9296 0.025 Uiso 0.494(14) 1 calc R U P A -2
C156 C 0.133(3) 0.765(4) 1.133(3) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H15A H 0.0986 0.7763 1.1366 0.126 Uiso 0.247(7) 1 calc R U P A -2
H15B H 0.134 0.7283 1.1325 0.126 Uiso 0.247(7) 1 calc R U P A -2
H15C H 0.1523 0.7769 1.1685 0.126 Uiso 0.247(7) 1 calc R U P A -2
H15D H 0.158 0.7447 1.1551 0.126 Uiso 0.247(7) 1 calc R U P A -2
H15E H 0.1226 0.7927 1.1593 0.126 Uiso 0.247(7) 1 calc R U P A -2
H15F H 0.1043 0.7441 1.1232 0.126 Uiso 0.247(7) 1 calc R U P A -2
C157 C 0.277(2) 0.787(4) 0.984(4) 0.12(5) Uiso 0.494(14) 1 d D . P A -2
H15G H 0.2821 0.8015 0.9436 0.184 Uiso 0.247(7) 1 calc R U P A -2
H15H H 0.2986 0.8051 1.0135 0.184 Uiso 0.247(7) 1 calc R U P A -2
H15I H 0.2864 0.7519 0.9838 0.184 Uiso 0.247(7) 1 calc R U P A -2
H15J H 0.296 0.7708 1.017 0.184 Uiso 0.247(7) 1 calc R U P A -2
H15K H 0.2795 0.7673 0.9471 0.184 Uiso 0.247(7) 1 calc R U P A -2
H15L H 0.2916 0.8204 0.9768 0.184 Uiso 0.247(7) 1 calc R U P A -2
C160 C 0.256(2) 0.808(2) 0.799(4) 0.06(3) Uiso 0.494(14) 1 d D . P A -2
C161 C 0.284(3) 0.756(3) 0.806(5) 0.09(5) Uiso 0.494(14) 1 d D . P A -2
C162 C 0.331(3) 0.763(2) 0.841(4) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H162 H 0.3491 0.7332 0.8517 0.092 Uiso 0.494(14) 1 calc R U P A -2
C163 C 0.352(3) 0.807(3) 0.858(5) 0.10(3) Uiso 0.494(14) 1 d D . P A -2
C164 C 0.321(3) 0.849(2) 0.846(4) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H164 H 0.332 0.8807 0.8595 0.091 Uiso 0.494(14) 1 calc R U P A -2
C165 C 0.277(2) 0.847(2) 0.816(3) 0.02 Uiso 0.494(14) 1 d D U P A -2
C166 C 0.262(4) 0.708(3) 0.794(7) 0.12(5) Uiso 0.494(14) 1 d D . P A -2
H16A H 0.2311 0.7118 0.7711 0.179 Uiso 0.494(14) 1 calc R U P A -2
H16B H 0.2856 0.6874 0.7704 0.179 Uiso 0.494(14) 1 calc R U P A -2
H16C H 0.2549 0.6906 0.8329 0.179 Uiso 0.494(14) 1 calc R U P A -2
C167 C 0.397(4) 0.801(4) 0.899(6) 0.16(6) Uiso 0.494(14) 1 d D . P A -2
H16D H 0.4095 0.8345 0.9091 0.24 Uiso 0.247(7) 1 calc R U P A -2
H16E H 0.3872 0.7836 0.9358 0.24 Uiso 0.247(7) 1 calc R U P A -2
H16F H 0.4227 0.7824 0.8772 0.24 Uiso 0.247(7) 1 calc R U P A -2
H16G H 0.4034 0.7658 0.9057 0.24 Uiso 0.247(7) 1 calc R U P A -2
H16H H 0.4258 0.8167 0.8789 0.24 Uiso 0.247(7) 1 calc R U P A -2
H16I H 0.3902 0.8179 0.9375 0.24 Uiso 0.247(7) 1 calc R U P A -2
C168 C 0.253(3) 0.896(2) 0.810(5) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H16J H 0.2751 0.9221 0.8265 0.117 Uiso 0.494(14) 1 calc R U P A -2
H16K H 0.246 0.9029 0.7673 0.117 Uiso 0.494(14) 1 calc R U P A -2
H16L H 0.2216 0.8962 0.8333 0.117 Uiso 0.494(14) 1 calc R U P A -2
C170 C 0.148(3) 0.734(2) 0.764(2) 0.05(2) Uiso 0.494(14) 1 d D . P A -2
C171 C 0.138(4) 0.707(3) 0.701(3) 0.10(4) Uiso 0.494(14) 1 d D . P A -2
C172 C 0.117(4) 0.656(3) 0.709(3) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H172 H 0.1128 0.6363 0.6739 0.098 Uiso 0.494(14) 1 calc R U P A -2
C173 C 0.104(4) 0.636(3) 0.763(3) 0.09(3) Uiso 0.494(14) 1 d D . P A -2
C174 C 0.118(4) 0.665(3) 0.815(3) 0.10(4) Uiso 0.494(14) 1 d D . P A -2
H174 H 0.1168 0.6489 0.8542 0.125 Uiso 0.494(14) 1 calc R U P A -2
C175 C 0.134(4) 0.712(2) 0.813(3) 0.07(4) Uiso 0.494(14) 1 d D . P A -2
C176 C 0.145(4) 0.729(3) 0.641(3) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H17A H 0.1588 0.7629 0.6457 0.124 Uiso 0.494(14) 1 calc R U P A -2
H17B H 0.1674 0.7086 0.6171 0.124 Uiso 0.494(14) 1 calc R U P A -2
H17C H 0.1123 0.7315 0.6207 0.124 Uiso 0.494(14) 1 calc R U P A -2
C177 C 0.086(6) 0.583(3) 0.758(5) 0.18(7) Uiso 0.494(14) 1 d D . P A -2
H17D H 0.0767 0.5704 0.7982 0.27 Uiso 0.247(7) 1 calc R U P A -2
H17E H 0.0565 0.582 0.731 0.27 Uiso 0.247(7) 1 calc R U P A -2
H17F H 0.1124 0.5623 0.7405 0.27 Uiso 0.247(7) 1 calc R U P A -2
H17G H 0.087 0.5727 0.715 0.27 Uiso 0.247(7) 1 calc R U P A -2
H17H H 0.1073 0.5611 0.7821 0.27 Uiso 0.247(7) 1 calc R U P A -2
H17I H 0.0514 0.5808 0.7726 0.27 Uiso 0.247(7) 1 calc R U P A -2
C178 C 0.146(4) 0.733(3) 0.873(3) 0.09(3) Uiso 0.494(14) 1 d D . P A -2
H17J H 0.132 0.711 0.905 0.135 Uiso 0.494(14) 1 calc R U P A -2
H17K H 0.1818 0.7358 0.8783 0.135 Uiso 0.494(14) 1 calc R U P A -2
H17L H 0.1302 0.7661 0.8767 0.135 Uiso 0.494(14) 1 calc R U P A -2
C180 C 0.1815(19) 0.8408(18) 0.673(2) 0.02 Uiso 0.494(14) 1 d D U P A -2
C181 C 0.232(2) 0.847(2) 0.637(3) 0.11(4) Uiso 0.494(14) 1 d D . P A -2
C182 C 0.225(2) 0.872(2) 0.577(3) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H182 H 0.2535 0.8767 0.5525 0.094 Uiso 0.494(14) 1 calc R U P A -2
C183 C 0.181(2) 0.888(3) 0.555(3) 0.06(3) Uiso 0.494(14) 1 d D . P A -2
C184 C 0.139(2) 0.879(3) 0.595(3) 0.09(4) Uiso 0.494(14) 1 d D . P A -2
H184 H 0.1071 0.8891 0.5807 0.107 Uiso 0.494(14) 1 calc R U P A -2
C185 C 0.141(2) 0.856(3) 0.649(3) 0.15(6) Uiso 0.494(14) 1 d D . P A -2
C186 C 0.281(2) 0.829(3) 0.658(3) 0.05(2) Uiso 0.494(14) 1 d D . P A -2
H18A H 0.277 0.8141 0.6985 0.078 Uiso 0.494(14) 1 calc R U P A -2
H18B H 0.2937 0.8043 0.6295 0.078 Uiso 0.494(14) 1 calc R U P A -2
H18C H 0.3039 0.8574 0.6606 0.078 Uiso 0.494(14) 1 calc R U P A -2
C187 C 0.185(4) 0.911(4) 0.493(3) 0.21(8) Uiso 0.494(14) 1 d D . P A -2
H18D H 0.1514 0.922 0.4798 0.313 Uiso 0.247(7) 1 calc R U P A -2
H18E H 0.2069 0.9401 0.4951 0.313 Uiso 0.247(7) 1 calc R U P A -2
H18F H 0.1979 0.8867 0.4643 0.313 Uiso 0.247(7) 1 calc R U P A -2
H18G H 0.2194 0.9105 0.4797 0.313 Uiso 0.247(7) 1 calc R U P A -2
H18H H 0.1638 0.8924 0.4643 0.313 Uiso 0.247(7) 1 calc R U P A -2
H18I H 0.1729 0.9458 0.4952 0.313 Uiso 0.247(7) 1 calc R U P A -2
C188 C 0.093(2) 0.852(3) 0.680(3) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
H18J H 0.0668 0.8656 0.6549 0.116 Uiso 0.494(14) 1 calc R U P A -2
H18K H 0.0864 0.8162 0.6881 0.116 Uiso 0.494(14) 1 calc R U P A -2
H18L H 0.0947 0.8695 0.7192 0.116 Uiso 0.494(14) 1 calc R U P A -2
C190 C 0.161(3) 0.988(2) 0.819(2) 0.06(3) Uiso 0.494(14) 1 d D . P A -2
C191 C 0.177(3) 1.035(2) 0.837(2) 0.06(2) Uiso 0.494(14) 1 d D . P A -2
H191 H 0.1663 1.0468 0.8759 0.066 Uiso 0.494(14) 1 calc R U P A -2
C192 C 0.208(3) 1.067(2) 0.800(3) 0.08(3) Uiso 0.494(14) 1 d D . P A -2
C193 C 0.219(3) 1.047(3) 0.746(3) 0.06(3) Uiso 0.494(14) 1 d D . P A -2
H193 H 0.2427 1.065 0.7231 0.07 Uiso 0.494(14) 1 calc R U P A -2
C194 C 0.202(3) 1.006(2) 0.719(2) 0.031(18) Uiso 0.494(14) 1 d D . P A -2
C195 C 0.169(3) 0.977(3) 0.759(3) 0.09(3) Uiso 0.494(14) 1 d D . P A -2
H195 H 0.1524 0.949 0.742 0.104 Uiso 0.494(14) 1 calc R U P A -2
C196 C 0.232(4) 1.111(3) 0.829(4) 0.09(4) Uiso 0.494(14) 1 d D . P A -2
H19A H 0.2164 1.118 0.8689 0.134 Uiso 0.247(7) 1 calc R U P A -2
H19B H 0.2677 1.1046 0.8351 0.134 Uiso 0.247(7) 1 calc R U P A -2
H19C H 0.228 1.1407 0.8029 0.134 Uiso 0.247(7) 1 calc R U P A -2
H19D H 0.2583 1.1242 0.8024 0.134 Uiso 0.247(7) 1 calc R U P A -2
H19E H 0.2071 1.1376 0.8362 0.134 Uiso 0.247(7) 1 calc R U P A -2
H19F H 0.2467 1.1015 0.8683 0.134 Uiso 0.247(7) 1 calc R U P A -2
C197 C 0.210(4) 0.988(3) 0.655(3) 0.09(4) Uiso 0.494(14) 1 d D . P A -2
H19G H 0.1921 0.956 0.6494 0.139 Uiso 0.247(7) 1 calc R U P A -2
H19H H 0.1963 1.0126 0.6267 0.139 Uiso 0.247(7) 1 calc R U P A -2
H19I H 0.2453 0.9832 0.6479 0.139 Uiso 0.247(7) 1 calc R U P A -2
H19J H 0.2304 1.0119 0.6332 0.139 Uiso 0.247(7) 1 calc R U P A -2
H19K H 0.2262 0.9552 0.656 0.139 Uiso 0.247(7) 1 calc R U P A -2
H19L H 0.1772 0.9847 0.6348 0.139 Uiso 0.247(7) 1 calc R U P A -2


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
P1 C3 1.89(7) . ?
P1 C12 1.89(10) . ?
P1 C2 1.93(7) . ?
P1 C11 1.93(9) . ?
P1 C1 1.95(6) . ?
P1 Ni1 2.141(10) . ?
Ni1 P1 2.141(10) 4_667 ?
Ni1 P1 2.141(10) 3_467 ?
Ni1 P1 2.141(10) 2_575 ?
Mo1 N4 1.67(4) . ?
Mo1 N2 1.979(17) . ?
Mo1 N3 1.99(4) . ?
Mo1 N12 2.11(5) . ?
Mo1 N11 2.12(5) . ?
Mo1 N1 2.12(5) . ?
N4 V1 2.03(4) . ?
N4 V11 2.08(4) . ?
C3 N3 1.50(7) . ?
N3 C190 1.40(6) . ?
N3 C90 1.40(5) . ?
V1 C60 2.09(6) . ?
V1 C80 2.13(5) . ?
V1 C70 2.19(6) . ?
N1 C50 1.36(7) . ?
N1 C1 1.40(9) . ?
C2 N2 1.55(8) . ?
N2 C40 1.32(6) . ?
C50 C51 1.37(3) . ?
C50 C55 1.37(3) . ?
C51 C52 1.44(4) . ?
C51 H51 0.95 . ?
C52 C53 1.33(3) . ?
C52 C56 1.50(4) . ?
C53 C54 1.33(3) . ?
C53 H53 0.95 . ?
C54 C55 1.44(3) . ?
C54 C57 1.50(4) . ?
C55 H55 0.95 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C56 H56D 0.98 . ?
C56 H56E 0.98 . ?
C56 H56F 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C57 H57D 0.98 . ?
C57 H57E 0.98 . ?
C57 H57F 0.98 . ?
C40 C41 1.37(3) . ?
C40 C45 1.38(3) . ?
C41 C42 1.44(4) . ?
C41 H41 0.95 . ?
C42 C43 1.34(3) . ?
C42 C46 1.50(4) . ?
C43 C44 1.34(3) . ?
C43 H43 0.95 . ?
C44 C45 1.44(4) . ?
C44 C47 1.50(4) . ?
C45 H45 0.95 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C46 H46D 0.98 . ?
C46 H46E 0.98 . ?
C46 H46F 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C47 H47D 0.98 . ?
C47 H47E 0.98 . ?
C47 H47F 0.98 . ?
C60 C65 1.27(4) . ?
C60 C61 1.58(6) . ?
C61 C66 1.45(6) . ?
C61 C62 1.48(6) . ?
C62 C63 1.35(5) . ?
C62 H62 0.95 . ?
C63 C64 1.43(5) . ?
C63 C67 1.51(3) . ?
C64 C65 1.33(5) . ?
C64 H64 0.95 . ?
C65 C68 1.46(5) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C67 H67D 0.98 . ?
C67 H67E 0.98 . ?
C67 H67F 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C70 C75 1.27(4) . ?
C70 C71 1.58(6) . ?
C71 C76 1.46(6) . ?
C71 C72 1.49(6) . ?
C72 C73 1.35(5) . ?
C72 H72 0.95 . ?
C73 C74 1.43(5) . ?
C73 C77 1.501(7) . ?
C74 C75 1.33(5) . ?
C74 H74 0.95 . ?
C75 C78 1.46(5) . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C77 H77D 0.98 . ?
C77 H77E 0.98 . ?
C77 H77F 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C80 C85 1.27(4) . ?
C80 C81 1.58(6) . ?
C81 C86 1.46(6) . ?
C81 C82 1.48(6) . ?
C82 C83 1.35(5) . ?
C82 H82 0.95 . ?
C83 C84 1.43(5) . ?
C83 C87 1.51(2) . ?
C84 C85 1.33(5) . ?
C84 H84 0.95 . ?
C85 C88 1.47(5) . ?
C86 H86A 0.98 . ?
C86 H86B 0.98 . ?
C86 H86C 0.98 . ?
C87 H87A 0.98 . ?
C87 H87B 0.98 . ?
C87 H87C 0.98 . ?
C87 H87D 0.98 . ?
C87 H87E 0.98 . ?
C87 H87F 0.98 . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C90 C91 1.37(3) . ?
C90 C95 1.38(3) . ?
C91 C92 1.44(4) . ?
C91 H91 0.95 . ?
C92 C93 1.33(3) . ?
C92 C96 1.50(4) . ?
C93 C94 1.34(3) . ?
C93 H93 0.95 . ?
C94 C95 1.45(4) . ?
C94 C97 1.50(4) . ?
C95 H95 0.95 . ?
C96 H96A 0.98 . ?
C96 H96B 0.98 . ?
C96 H96C 0.98 . ?
C96 H96D 0.98 . ?
C96 H96E 0.98 . ?
C96 H96F 0.98 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C97 H97D 0.98 . ?
C97 H97E 0.98 . ?
C97 H97F 0.98 . ?
V11 C170 2.10(6) . ?
V11 C160 2.13(6) . ?
V11 C180 2.17(5) . ?
C11 N11 1.50(11) . ?
N11 C150 1.33(7) . ?
C12 N12 1.48(11) . ?
N12 C140 1.44(7) . ?
C140 C141 1.37(3) . ?
C140 C145 1.37(3) . ?
C141 C142 1.44(3) . ?
C141 H141 0.95 . ?
C142 C143 1.33(3) . ?
C142 C146 1.50(4) . ?
C143 C144 1.34(3) . ?
C143 H143 0.95 . ?
C144 C145 1.45(4) . ?
C144 C147 1.50(4) . ?
C145 H145 0.95 . ?
C146 H14A 0.98 . ?
C146 H14B 0.98 . ?
C146 H14C 0.98 . ?
C146 H14D 0.98 . ?
C146 H14E 0.98 . ?
C146 H14F 0.98 . ?
C147 H14G 0.98 . ?
C147 H14H 0.98 . ?
C147 H14I 0.98 . ?
C147 H14J 0.98 . ?
C147 H14K 0.98 . ?
C147 H14L 0.98 . ?
C150 C155 1.37(3) . ?
C150 C151 1.37(3) . ?
C151 C152 1.44(4) . ?
C151 H151 0.95 . ?
C152 C153 1.34(3) . ?
C152 C156 1.50(4) . ?
C153 C154 1.33(3) . ?
C153 H153 0.95 . ?
C154 C155 1.44(3) . ?
C154 C157 1.50(4) . ?
C155 H155 0.95 . ?
C156 H15A 0.98 . ?
C156 H15B 0.98 . ?
C156 H15C 0.98 . ?
C156 H15D 0.98 . ?
C156 H15E 0.98 . ?
C156 H15F 0.98 . ?
C157 H15G 0.98 . ?
C157 H15H 0.98 . ?
C157 H15I 0.98 . ?
C157 H15J 0.98 . ?
C157 H15K 0.98 . ?
C157 H15L 0.98 . ?
C160 C165 1.27(4) . ?
C160 C161 1.58(6) . ?
C161 C166 1.46(6) . ?
C161 C162 1.49(6) . ?
C162 C163 1.35(5) . ?
C162 H162 0.95 . ?
C163 C164 1.43(5) . ?
C163 C167 1.51(3) . ?
C164 C165 1.33(5) . ?
C164 H164 0.95 . ?
C165 C168 1.47(5) . ?
C166 H16A 0.98 . ?
C166 H16B 0.98 . ?
C166 H16C 0.98 . ?
C167 H16D 0.98 . ?
C167 H16E 0.98 . ?
C167 H16F 0.98 . ?
C167 H16G 0.98 . ?
C167 H16H 0.98 . ?
C167 H16I 0.98 . ?
C168 H16J 0.98 . ?
C168 H16K 0.98 . ?
C168 H16L 0.98 . ?
C170 C175 1.27(4) . ?
C170 C171 1.58(6) . ?
C171 C176 1.46(6) . ?
C171 C172 1.48(6) . ?
C172 C173 1.35(5) . ?
C172 H172 0.95 . ?
C173 C174 1.43(5) . ?
C173 C177 1.51(2) . ?
C174 C175 1.34(5) . ?
C174 H174 0.95 . ?
C175 C178 1.46(5) . ?
C176 H17A 0.98 . ?
C176 H17B 0.98 . ?
C176 H17C 0.98 . ?
C177 H17D 0.98 . ?
C177 H17E 0.98 . ?
C177 H17F 0.98 . ?
C177 H17G 0.98 . ?
C177 H17H 0.98 . ?
C177 H17I 0.98 . ?
C178 H17J 0.98 . ?
C178 H17K 0.98 . ?
C178 H17L 0.98 . ?
C180 C185 1.27(4) . ?
C180 C181 1.58(6) . ?
C181 C186 1.45(6) . ?
C181 C182 1.48(6) . ?
C182 C183 1.35(5) . ?
C182 H182 0.95 . ?
C183 C184 1.43(5) . ?
C183 C187 1.51(2) . ?
C184 C185 1.33(5) . ?
C184 H184 0.95 . ?
C185 C188 1.46(5) . ?
C186 H18A 0.98 . ?
C186 H18B 0.98 . ?
C186 H18C 0.98 . ?
C187 H18D 0.98 . ?
C187 H18E 0.98 . ?
C187 H18F 0.98 . ?
C187 H18G 0.98 . ?
C187 H18H 0.98 . ?
C187 H18I 0.98 . ?
C188 H18J 0.98 . ?
C188 H18K 0.98 . ?
C188 H18L 0.98 . ?
C190 C191 1.37(3) . ?
C190 C195 1.38(3) . ?
C191 C192 1.44(4) . ?
C191 H191 0.95 . ?
C192 C193 1.34(3) . ?
C192 C196 1.50(4) . ?
C193 C194 1.33(3) . ?
C193 H193 0.95 . ?
C194 C195 1.44(3) . ?
C194 C197 1.50(4) . ?
C195 H195 0.95 . ?
C196 H19A 0.98 . ?
C196 H19B 0.98 . ?
C196 H19C 0.98 . ?
C196 H19D 0.98 . ?
C196 H19E 0.98 . ?
C196 H19F 0.98 . ?
C197 H19G 0.98 . ?
C197 H19H 0.98 . ?
C197 H19I 0.98 . ?
C197 H19J 0.98 . ?
C197 H19K 0.98 . ?
C197 H19L 0.98 . ?

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
C3 P1 C12 94(4) . . ?
C3 P1 C2 112(3) . . ?
C3 P1 C11 118(4) . . ?
C12 P1 C11 107(4) . . ?
C3 P1 C1 95(3) . . ?
C2 P1 C1 103(3) . . ?
C3 P1 Ni1 114(2) . . ?
C12 P1 Ni1 110(3) . . ?
C2 P1 Ni1 116.1(12) . . ?
C11 P1 Ni1 112(3) . . ?
C1 P1 Ni1 113(2) . . ?
P1 Ni1 P1 108.7(5) 4_667 3_467 ?
P1 Ni1 P1 109.9(3) 4_667 2_575 ?
P1 Ni1 P1 109.9(3) 3_467 2_575 ?
P1 Ni1 P1 109.9(3) 4_667 . ?
P1 Ni1 P1 109.9(3) 3_467 . ?
P1 Ni1 P1 108.7(5) 2_575 . ?
N4 Mo1 N2 109(2) . . ?
N4 Mo1 N3 110.9(16) . . ?
N2 Mo1 N3 114.4(17) . . ?
N4 Mo1 N12 116(2) . . ?
N3 Mo1 N12 100.5(18) . . ?
N4 Mo1 N11 113(2) . . ?
N3 Mo1 N11 113.8(19) . . ?
N12 Mo1 N11 101(2) . . ?
N4 Mo1 N1 114(2) . . ?
N2 Mo1 N1 110(2) . . ?
N3 Mo1 N1 98.0(19) . . ?
Mo1 N4 V1 172(2) . . ?
Mo1 N4 V11 171(2) . . ?
N3 C3 P1 120(4) . . ?
C190 N3 C3 119(5) . . ?
C90 N3 C3 113(4) . . ?
C190 N3 Mo1 133(4) . . ?
C90 N3 Mo1 140(3) . . ?
C3 N3 Mo1 106(3) . . ?
N4 V1 C60 113(2) . . ?
N4 V1 C80 104(2) . . ?
C60 V1 C80 118(2) . . ?
N4 V1 C70 98(2) . . ?
C60 V1 C70 114(3) . . ?
C80 V1 C70 108(3) . . ?
C50 N1 C1 118(5) . . ?
C50 N1 Mo1 133(4) . . ?
C1 N1 Mo1 109(4) . . ?
N1 C1 P1 118(5) . . ?
N2 C2 P1 121(2) . . ?
C40 N2 C2 116(3) . . ?
C40 N2 Mo1 141(4) . . ?
C2 N2 Mo1 102(3) . . ?
N1 C50 C51 119(4) . . ?
N1 C50 C55 125(4) . . ?
C51 C50 C55 116(3) . . ?
C50 C51 C52 123(3) . . ?
C50 C51 H51 118.3 . . ?
C52 C51 H51 118.3 . . ?
C53 C52 C51 113(3) . . ?
C53 C52 C56 128(3) . . ?
C51 C52 C56 119(3) . . ?
C54 C53 C52 131(4) . . ?
C54 C53 H53 114.4 . . ?
C52 C53 H53 114.4 . . ?
C53 C54 C55 111(3) . . ?
C53 C54 C57 129(3) . . ?
C55 C54 C57 120(3) . . ?
C50 C55 C54 125(3) . . ?
C50 C55 H55 117.5 . . ?
C54 C55 H55 117.5 . . ?
C52 C56 H56A 109.5 . . ?
C52 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C52 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C56 H56D 109.5 . . ?
H56A C56 H56D 141.1 . . ?
H56B C56 H56D 56.3 . . ?
H56C C56 H56D 56.3 . . ?
C52 C56 H56E 109.5 . . ?
H56A C56 H56E 56.3 . . ?
H56B C56 H56E 141.1 . . ?
H56C C56 H56E 56.3 . . ?
H56D C56 H56E 109.5 . . ?
C52 C56 H56F 109.5 . . ?
H56A C56 H56F 56.3 . . ?
H56B C56 H56F 56.3 . . ?
H56C C56 H56F 141.1 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C57 H57D 109.5 . . ?
H57A C57 H57D 141.1 . . ?
H57B C57 H57D 56.3 . . ?
H57C C57 H57D 56.3 . . ?
C54 C57 H57E 109.5 . . ?
H57A C57 H57E 56.3 . . ?
H57B C57 H57E 141.1 . . ?
H57C C57 H57E 56.3 . . ?
H57D C57 H57E 109.5 . . ?
C54 C57 H57F 109.5 . . ?
H57A C57 H57F 56.3 . . ?
H57B C57 H57F 56.3 . . ?
H57C C57 H57F 141.1 . . ?
H57D C57 H57F 109.5 . . ?
H57E C57 H57F 109.5 . . ?
N2 C40 C41 125(5) . . ?
N2 C40 C45 118(4) . . ?
C41 C40 C45 115(4) . . ?
C40 C41 C42 124(3) . . ?
C40 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C43 C42 C41 112(3) . . ?
C43 C42 C46 127(4) . . ?
C41 C42 C46 118(3) . . ?
C44 C43 C42 130(4) . . ?
C44 C43 H43 115.2 . . ?
C42 C43 H43 115.2 . . ?
C43 C44 C45 112(3) . . ?
C43 C44 C47 129(3) . . ?
C45 C44 C47 119(3) . . ?
C40 C45 C44 124(3) . . ?
C40 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C46 H46D 109.5 . . ?
H46A C46 H46D 141.1 . . ?
H46B C46 H46D 56.3 . . ?
H46C C46 H46D 56.3 . . ?
C42 C46 H46E 109.5 . . ?
H46A C46 H46E 56.3 . . ?
H46B C46 H46E 141.1 . . ?
H46C C46 H46E 56.3 . . ?
H46D C46 H46E 109.5 . . ?
C42 C46 H46F 109.5 . . ?
H46A C46 H46F 56.3 . . ?
H46B C46 H46F 56.3 . . ?
H46C C46 H46F 141.1 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C47 H47D 109.5 . . ?
H47A C47 H47D 141.1 . . ?
H47B C47 H47D 56.3 . . ?
H47C C47 H47D 56.3 . . ?
C44 C47 H47E 109.5 . . ?
H47A C47 H47E 56.3 . . ?
H47B C47 H47E 141.1 . . ?
H47C C47 H47E 56.3 . . ?
H47D C47 H47E 109.5 . . ?
C44 C47 H47F 109.5 . . ?
H47A C47 H47F 56.3 . . ?
H47B C47 H47F 56.3 . . ?
H47C C47 H47F 141.1 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C65 C60 C61 118(4) . . ?
C65 C60 V1 124(4) . . ?
C61 C60 V1 117(3) . . ?
C66 C61 C62 122(5) . . ?
C66 C61 C60 126(5) . . ?
C62 C61 C60 112(4) . . ?
C63 C62 C61 125(5) . . ?
C63 C62 H62 117.7 . . ?
C61 C62 H62 117.7 . . ?
C62 C63 C64 114(4) . . ?
C62 C63 C67 113(5) . . ?
C64 C63 C67 130(6) . . ?
C65 C64 C63 125(4) . . ?
C65 C64 H64 117.5 . . ?
C63 C64 H64 117.5 . . ?
C60 C65 C64 124(4) . . ?
C60 C65 C68 121(4) . . ?
C64 C65 C68 113(4) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C67 H67D 109.5 . . ?
H67A C67 H67D 141.1 . . ?
H67B C67 H67D 56.3 . . ?
H67C C67 H67D 56.3 . . ?
C63 C67 H67E 109.5 . . ?
H67A C67 H67E 56.3 . . ?
H67B C67 H67E 141.1 . . ?
H67C C67 H67E 56.3 . . ?
H67D C67 H67E 109.5 . . ?
C63 C67 H67F 109.5 . . ?
H67A C67 H67F 56.3 . . ?
H67B C67 H67F 56.3 . . ?
H67C C67 H67F 141.1 . . ?
H67D C67 H67F 109.5 . . ?
H67E C67 H67F 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C75 C70 C71 119(4) . . ?
C75 C70 V1 126(4) . . ?
C71 C70 V1 116(3) . . ?
C76 C71 C72 123(5) . . ?
C76 C71 C70 124(5) . . ?
C72 C71 C70 112(4) . . ?
C73 C72 C71 126(5) . . ?
C73 C72 H72 117.1 . . ?
C71 C72 H72 117.1 . . ?
C72 C73 C74 114(4) . . ?
C72 C73 C77 114(5) . . ?
C74 C73 C77 131(5) . . ?
C75 C74 C73 125(4) . . ?
C75 C74 H74 117.5 . . ?
C73 C74 H74 117.5 . . ?
C70 C75 C74 125(4) . . ?
C70 C75 C78 122(4) . . ?
C74 C75 C78 114(4) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C77 H77D 109.5 . . ?
H77A C77 H77D 141.1 . . ?
H77B C77 H77D 56.3 . . ?
H77C C77 H77D 56.3 . . ?
C73 C77 H77E 109.5 . . ?
H77A C77 H77E 56.3 . . ?
H77B C77 H77E 141.1 . . ?
H77C C77 H77E 56.3 . . ?
H77D C77 H77E 109.5 . . ?
C73 C77 H77F 109.5 . . ?
H77A C77 H77F 56.3 . . ?
H77B C77 H77F 56.3 . . ?
H77C C77 H77F 141.1 . . ?
H77D C77 H77F 109.5 . . ?
H77E C77 H77F 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C85 C80 C81 119(4) . . ?
C85 C80 V1 121(3) . . ?
C81 C80 V1 119(3) . . ?
C86 C81 C82 122(5) . . ?
C86 C81 C80 125(5) . . ?
C82 C81 C80 111(4) . . ?
C83 C82 C81 125(5) . . ?
C83 C82 H82 117.3 . . ?
C81 C82 H82 117.3 . . ?
C82 C83 C84 115(4) . . ?
C82 C83 C87 113(5) . . ?
C84 C83 C87 132(5) . . ?
C85 C84 C83 125(4) . . ?
C85 C84 H84 117.5 . . ?
C83 C84 H84 117.5 . . ?
C80 C85 C84 124(4) . . ?
C80 C85 C88 121(4) . . ?
C84 C85 C88 115(4) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C83 C87 H87D 109.5 . . ?
H87A C87 H87D 141.1 . . ?
H87B C87 H87D 56.3 . . ?
H87C C87 H87D 56.3 . . ?
C83 C87 H87E 109.5 . . ?
H87A C87 H87E 56.3 . . ?
H87B C87 H87E 141.1 . . ?
H87C C87 H87E 56.3 . . ?
H87D C87 H87E 109.5 . . ?
C83 C87 H87F 109.5 . . ?
H87A C87 H87F 56.3 . . ?
H87B C87 H87F 56.3 . . ?
H87C C87 H87F 141.1 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 C90 C95 116(3) . . ?
C91 C90 N3 125(4) . . ?
C95 C90 N3 119(4) . . ?
C90 C91 C92 124(3) . . ?
C90 C91 H91 118.1 . . ?
C92 C91 H91 118.1 . . ?
C93 C92 C91 113(3) . . ?
C93 C92 C96 129(3) . . ?
C91 C92 C96 118(3) . . ?
C92 C93 C94 130(4) . . ?
C92 C93 H93 114.9 . . ?
C94 C93 H93 114.9 . . ?
C93 C94 C95 111(3) . . ?
C93 C94 C97 126(4) . . ?
C95 C94 C97 118(3) . . ?
C90 C95 C94 123(3) . . ?
C90 C95 H95 118.5 . . ?
C94 C95 H95 118.5 . . ?
C92 C96 H96A 109.5 . . ?
C92 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C92 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C96 H96D 109.5 . . ?
H96A C96 H96D 141.1 . . ?
H96B C96 H96D 56.3 . . ?
H96C C96 H96D 56.3 . . ?
C92 C96 H96E 109.5 . . ?
H96A C96 H96E 56.3 . . ?
H96B C96 H96E 141.1 . . ?
H96C C96 H96E 56.3 . . ?
H96D C96 H96E 109.5 . . ?
C92 C96 H96F 109.5 . . ?
H96A C96 H96F 56.3 . . ?
H96B C96 H96F 56.3 . . ?
H96C C96 H96F 141.1 . . ?
H96D C96 H96F 109.5 . . ?
H96E C96 H96F 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C97 H97D 109.5 . . ?
H97A C97 H97D 141.1 . . ?
H97B C97 H97D 56.3 . . ?
H97C C97 H97D 56.3 . . ?
C94 C97 H97E 109.5 . . ?
H97A C97 H97E 56.3 . . ?
H97B C97 H97E 141.1 . . ?
H97C C97 H97E 56.3 . . ?
H97D C97 H97E 109.5 . . ?
C94 C97 H97F 109.5 . . ?
H97A C97 H97F 56.3 . . ?
H97B C97 H97F 56.3 . . ?
H97C C97 H97F 141.1 . . ?
H97D C97 H97F 109.5 . . ?
H97E C97 H97F 109.5 . . ?
N4 V11 C170 111(2) . . ?
N4 V11 C160 99(2) . . ?
C170 V11 C160 115(3) . . ?
N4 V11 C180 103.2(17) . . ?
C170 V11 C180 116(2) . . ?
C160 V11 C180 110(3) . . ?
N11 C11 P1 116(6) . . ?
C150 N11 C11 121(5) . . ?
C150 N11 Mo1 132(4) . . ?
C11 N11 Mo1 107(5) . . ?
N12 C12 P1 113(6) . . ?
C140 N12 C12 123(6) . . ?
C140 N12 Mo1 128(4) . . ?
C12 N12 Mo1 109(5) . . ?
C141 C140 C145 116(3) . . ?
C141 C140 N12 112(4) . . ?
C145 C140 N12 131(4) . . ?
C140 C141 C142 124(3) . . ?
C140 C141 H141 118.2 . . ?
C142 C141 H141 118.2 . . ?
C143 C142 C141 112(3) . . ?
C143 C142 C146 129(4) . . ?
C141 C142 C146 118(3) . . ?
C142 C143 C144 131(4) . . ?
C142 C143 H143 114.6 . . ?
C144 C143 H143 114.6 . . ?
C143 C144 C145 111(3) . . ?
C143 C144 C147 127(4) . . ?
C145 C144 C147 118(3) . . ?
C140 C145 C144 123(3) . . ?
C140 C145 H145 118.7 . . ?
C144 C145 H145 118.7 . . ?
C142 C146 H14A 109.5 . . ?
C142 C146 H14B 109.5 . . ?
H14A C146 H14B 109.5 . . ?
C142 C146 H14C 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
C142 C146 H14D 109.5 . . ?
H14A C146 H14D 141.1 . . ?
H14B C146 H14D 56.3 . . ?
H14C C146 H14D 56.3 . . ?
C142 C146 H14E 109.5 . . ?
H14A C146 H14E 56.3 . . ?
H14B C146 H14E 141.1 . . ?
H14C C146 H14E 56.3 . . ?
H14D C146 H14E 109.5 . . ?
C142 C146 H14F 109.5 . . ?
H14A C146 H14F 56.3 . . ?
H14B C146 H14F 56.3 . . ?
H14C C146 H14F 141.1 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?
C144 C147 H14G 109.5 . . ?
C144 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C144 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C144 C147 H14J 109.5 . . ?
H14G C147 H14J 141.1 . . ?
H14H C147 H14J 56.3 . . ?
H14I C147 H14J 56.3 . . ?
C144 C147 H14K 109.5 . . ?
H14G C147 H14K 56.3 . . ?
H14H C147 H14K 141.1 . . ?
H14I C147 H14K 56.3 . . ?
H14J C147 H14K 109.5 . . ?
C144 C147 H14L 109.5 . . ?
H14G C147 H14L 56.3 . . ?
H14H C147 H14L 56.3 . . ?
H14I C147 H14L 141.1 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
N11 C150 C155 127(4) . . ?
N11 C150 C151 117(4) . . ?
C155 C150 C151 115(3) . . ?
C150 C151 C152 124(3) . . ?
C150 C151 H151 118.2 . . ?
C152 C151 H151 118.2 . . ?
C153 C152 C151 113(3) . . ?
C153 C152 C156 128(3) . . ?
C151 C152 C156 119(3) . . ?
C154 C153 C152 131(4) . . ?
C154 C153 H153 114.4 . . ?
C152 C153 H153 114.4 . . ?
C153 C154 C155 111(3) . . ?
C153 C154 C157 128(3) . . ?
C155 C154 C157 120(3) . . ?
C150 C155 C154 125(3) . . ?
C150 C155 H155 117.3 . . ?
C154 C155 H155 117.3 . . ?
C152 C156 H15A 109.5 . . ?
C152 C156 H15B 109.5 . . ?
H15A C156 H15B 109.5 . . ?
C152 C156 H15C 109.5 . . ?
H15A C156 H15C 109.5 . . ?
H15B C156 H15C 109.5 . . ?
C152 C156 H15D 109.5 . . ?
H15A C156 H15D 141.1 . . ?
H15B C156 H15D 56.3 . . ?
H15C C156 H15D 56.3 . . ?
C152 C156 H15E 109.5 . . ?
H15A C156 H15E 56.3 . . ?
H15B C156 H15E 141.1 . . ?
H15C C156 H15E 56.3 . . ?
H15D C156 H15E 109.5 . . ?
C152 C156 H15F 109.5 . . ?
H15A C156 H15F 56.3 . . ?
H15B C156 H15F 56.3 . . ?
H15C C156 H15F 141.1 . . ?
H15D C156 H15F 109.5 . . ?
H15E C156 H15F 109.5 . . ?
C154 C157 H15G 109.5 . . ?
C154 C157 H15H 109.5 . . ?
H15G C157 H15H 109.5 . . ?
C154 C157 H15I 109.5 . . ?
H15G C157 H15I 109.5 . . ?
H15H C157 H15I 109.5 . . ?
C154 C157 H15J 109.5 . . ?
H15G C157 H15J 141.1 . . ?
H15H C157 H15J 56.3 . . ?
H15I C157 H15J 56.3 . . ?
C154 C157 H15K 109.5 . . ?
H15G C157 H15K 56.3 . . ?
H15H C157 H15K 141.1 . . ?
H15I C157 H15K 56.3 . . ?
H15J C157 H15K 109.5 . . ?
C154 C157 H15L 109.5 . . ?
H15G C157 H15L 56.3 . . ?
H15H C157 H15L 56.3 . . ?
H15I C157 H15L 141.1 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
C165 C160 C161 119(4) . . ?
C165 C160 V11 125(4) . . ?
C161 C160 V11 116(4) . . ?
C166 C161 C162 123(5) . . ?
C166 C161 C160 125(5) . . ?
C162 C161 C160 111(4) . . ?
C163 C162 C161 126(5) . . ?
C163 C162 H162 117.2 . . ?
C161 C162 H162 117.2 . . ?
C162 C163 C164 114(4) . . ?
C162 C163 C167 114(5) . . ?
C164 C163 C167 130(5) . . ?
C165 C164 C163 125(4) . . ?
C165 C164 H164 117.6 . . ?
C163 C164 H164 117.6 . . ?
C160 C165 C164 125(4) . . ?
C160 C165 C168 121(4) . . ?
C164 C165 C168 113(4) . . ?
C161 C166 H16A 109.5 . . ?
C161 C166 H16B 109.5 . . ?
H16A C166 H16B 109.5 . . ?
C161 C166 H16C 109.5 . . ?
H16A C166 H16C 109.5 . . ?
H16B C166 H16C 109.5 . . ?
C163 C167 H16D 109.5 . . ?
C163 C167 H16E 109.5 . . ?
H16D C167 H16E 109.5 . . ?
C163 C167 H16F 109.5 . . ?
H16D C167 H16F 109.5 . . ?
H16E C167 H16F 109.5 . . ?
C163 C167 H16G 109.5 . . ?
H16D C167 H16G 141.1 . . ?
H16E C167 H16G 56.3 . . ?
H16F C167 H16G 56.3 . . ?
C163 C167 H16H 109.5 . . ?
H16D C167 H16H 56.3 . . ?
H16E C167 H16H 141.1 . . ?
H16F C167 H16H 56.3 . . ?
H16G C167 H16H 109.5 . . ?
C163 C167 H16I 109.5 . . ?
H16D C167 H16I 56.3 . . ?
H16E C167 H16I 56.3 . . ?
H16F C167 H16I 141.1 . . ?
H16G C167 H16I 109.5 . . ?
H16H C167 H16I 109.5 . . ?
C165 C168 H16J 109.5 . . ?
C165 C168 H16K 109.5 . . ?
H16J C168 H16K 109.5 . . ?
C165 C168 H16L 109.5 . . ?
H16J C168 H16L 109.5 . . ?
H16K C168 H16L 109.5 . . ?
C175 C170 C171 119(4) . . ?
C175 C170 V11 125(4) . . ?
C171 C170 V11 116(3) . . ?
C176 C171 C172 122(5) . . ?
C176 C171 C170 126(5) . . ?
C172 C171 C170 112(4) . . ?
C173 C172 C171 125(5) . . ?
C173 C172 H172 117.6 . . ?
C171 C172 H172 117.6 . . ?
C172 C173 C174 115(4) . . ?
C172 C173 C177 113(5) . . ?
C174 C173 C177 131(5) . . ?
C175 C174 C173 124(4) . . ?
C175 C174 H174 117.8 . . ?
C173 C174 H174 117.8 . . ?
C170 C175 C174 124(4) . . ?
C170 C175 C178 121(4) . . ?
C174 C175 C178 113(4) . . ?
C171 C176 H17A 109.5 . . ?
C171 C176 H17B 109.5 . . ?
H17A C176 H17B 109.5 . . ?
C171 C176 H17C 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C173 C177 H17D 109.5 . . ?
C173 C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
C173 C177 H17F 109.5 . . ?
H17D C177 H17F 109.5 . . ?
H17E C177 H17F 109.5 . . ?
C173 C177 H17G 109.5 . . ?
H17D C177 H17G 141.1 . . ?
H17E C177 H17G 56.3 . . ?
H17F C177 H17G 56.3 . . ?
C173 C177 H17H 109.5 . . ?
H17D C177 H17H 56.3 . . ?
H17E C177 H17H 141.1 . . ?
H17F C177 H17H 56.3 . . ?
H17G C177 H17H 109.5 . . ?
C173 C177 H17I 109.5 . . ?
H17D C177 H17I 56.3 . . ?
H17E C177 H17I 56.3 . . ?
H17F C177 H17I 141.1 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C175 C178 H17J 109.5 . . ?
C175 C178 H17K 109.5 . . ?
H17J C178 H17K 109.5 . . ?
C175 C178 H17L 109.5 . . ?
H17J C178 H17L 109.5 . . ?
H17K C178 H17L 109.5 . . ?
C185 C180 C181 119(4) . . ?
C185 C180 V11 122(3) . . ?
C181 C180 V11 119(3) . . ?
C186 C181 C182 123(5) . . ?
C186 C181 C180 125(5) . . ?
C182 C181 C180 112(4) . . ?
C183 C182 C181 125(5) . . ?
C183 C182 H182 117.5 . . ?
C181 C182 H182 117.5 . . ?
C182 C183 C184 115(4) . . ?
C182 C183 C187 113(5) . . ?
C184 C183 C187 132(5) . . ?
C185 C184 C183 125(4) . . ?
C185 C184 H184 117.4 . . ?
C183 C184 H184 117.4 . . ?
C180 C185 C184 124(4) . . ?
C180 C185 C188 121(4) . . ?
C184 C185 C188 115(4) . . ?
C181 C186 H18A 109.5 . . ?
C181 C186 H18B 109.5 . . ?
H18A C186 H18B 109.5 . . ?
C181 C186 H18C 109.5 . . ?
H18A C186 H18C 109.5 . . ?
H18B C186 H18C 109.5 . . ?
C183 C187 H18D 109.5 . . ?
C183 C187 H18E 109.5 . . ?
H18D C187 H18E 109.5 . . ?
C183 C187 H18F 109.5 . . ?
H18D C187 H18F 109.5 . . ?
H18E C187 H18F 109.5 . . ?
C183 C187 H18G 109.5 . . ?
H18D C187 H18G 141.1 . . ?
H18E C187 H18G 56.3 . . ?
H18F C187 H18G 56.3 . . ?
C183 C187 H18H 109.5 . . ?
H18D C187 H18H 56.3 . . ?
H18E C187 H18H 141.1 . . ?
H18F C187 H18H 56.3 . . ?
H18G C187 H18H 109.5 . . ?
C183 C187 H18I 109.5 . . ?
H18D C187 H18I 56.3 . . ?
H18E C187 H18I 56.3 . . ?
H18F C187 H18I 141.1 . . ?
H18G C187 H18I 109.5 . . ?
H18H C187 H18I 109.5 . . ?
C185 C188 H18J 109.5 . . ?
C185 C188 H18K 109.5 . . ?
H18J C188 H18K 109.5 . . ?
C185 C188 H18L 109.5 . . ?
H18J C188 H18L 109.5 . . ?
H18K C188 H18L 109.5 . . ?
C191 C190 C195 116(4) . . ?
C191 C190 N3 123(5) . . ?
C195 C190 N3 116(4) . . ?
C190 C191 C192 123(3) . . ?
C190 C191 H191 118.3 . . ?
C192 C191 H191 118.3 . . ?
C193 C192 C191 113(3) . . ?
C193 C192 C196 127(4) . . ?
C191 C192 C196 119(3) . . ?
C194 C193 C192 130(4) . . ?
C194 C193 H193 114.8 . . ?
C192 C193 H193 114.8 . . ?
C193 C194 C195 112(3) . . ?
C193 C194 C197 129(3) . . ?
C195 C194 C197 118(3) . . ?
C190 C195 C194 124(3) . . ?
C190 C195 H195 118.2 . . ?
C194 C195 H195 118.2 . . ?
C192 C196 H19A 109.5 . . ?
C192 C196 H19B 109.5 . . ?
H19A C196 H19B 109.5 . . ?
C192 C196 H19C 109.5 . . ?
H19A C196 H19C 109.5 . . ?
H19B C196 H19C 109.5 . . ?
C192 C196 H19D 109.5 . . ?
H19A C196 H19D 141.1 . . ?
H19B C196 H19D 56.3 . . ?
H19C C196 H19D 56.3 . . ?
C192 C196 H19E 109.5 . . ?
H19A C196 H19E 56.3 . . ?
H19B C196 H19E 141.1 . . ?
H19C C196 H19E 56.3 . . ?
H19D C196 H19E 109.5 . . ?
C192 C196 H19F 109.5 . . ?
H19A C196 H19F 56.3 . . ?
H19B C196 H19F 56.3 . . ?
H19C C196 H19F 141.1 . . ?
H19D C196 H19F 109.5 . . ?
H19E C196 H19F 109.5 . . ?
C194 C197 H19G 109.5 . . ?
C194 C197 H19H 109.5 . . ?
H19G C197 H19H 109.5 . . ?
C194 C197 H19I 109.5 . . ?
H19G C197 H19I 109.5 . . ?
H19H C197 H19I 109.5 . . ?
C194 C197 H19J 109.5 . . ?
H19G C197 H19J 141.1 . . ?
H19H C197 H19J 56.3 . . ?
H19I C197 H19J 56.3 . . ?
C194 C197 H19K 109.5 . . ?
H19G C197 H19K 56.3 . . ?
H19H C197 H19K 141.1 . . ?
H19I C197 H19K 56.3 . . ?
H19J C197 H19K 109.5 . . ?
C194 C197 H19L 109.5 . . ?
H19G C197 H19L 56.3 . . ?
H19H C197 H19L 56.3 . . ?
H19I C197 H19L 141.1 . . ?
H19J C197 H19L 109.5 . . ?
H19K C197 H19L 109.5 . . ?


# END of CIF
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_refine_special_details          Twin
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1058900'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_date             2012-04-07T02:07:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H33 Mo N4 P'
_chemical_formula_sum            'C27 H33 Mo N4 P'
_chemical_formula_weight         540.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5565(14)
_cell_length_b                   10.6963(14)
_cell_length_c                   22.440(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4430(10)
_cell_angle_gamma                90
_cell_volume                     2522.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7130
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.27

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_absorpt_correction_T_min  0.9254
_exptl_absorpt_correction_T_max  0.9762

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_number            27304
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             5714
_reflns_number_gt                4759
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0461P)²+1.3264P] 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_number_reflns         5714
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.107067(19) 0.727831(18) 0.173895(9) 0.01691(7) Uani 1 1 d . . .
P1 P -0.01084(6) 0.57836(6) 0.26526(3) 0.01982(14) Uani 1 1 d . . .
N1 N 0.12128(19) 0.54771(18) 0.16052(8) 0.0191(4) Uani 1 1 d . . .
N2 N -0.0758(2) 0.75918(18) 0.17177(9) 0.0185(4) Uani 1 1 d . . .
N3 N 0.1836(2) 0.76499(18) 0.25491(9) 0.0197(4) Uani 1 1 d . . .
N4 N 0.1719(2) 0.80741(19) 0.12162(9) 0.0239(5) Uani 1 1 d . . .
C1 C 0.0722(3) 0.4837(2) 0.21171(11) 0.0236(5) Uani 1 1 d . . .
H1A H 0.1447 0.4413 0.2346 0.028 Uiso 1 1 calc R . .
H1B H 0.0128 0.4176 0.1956 0.028 Uiso 1 1 calc R . .
C2 C -0.1250(2) 0.6723(2) 0.21462(10) 0.0202(5) Uani 1 1 d . . .
H2A H -0.1823 0.6129 0.1915 0.024 Uiso 1 1 calc R . .
H2B H -0.1781 0.7213 0.2402 0.024 Uiso 1 1 calc R . .
C3 C 0.1189(2) 0.6855(2) 0.29608(10) 0.0208(5) Uani 1 1 d . . .
H3A H 0.0829 0.7412 0.3254 0.025 Uiso 1 1 calc R . .
H3B H 0.1848 0.6337 0.3187 0.025 Uiso 1 1 calc R . .
C4 C 0.1522(2) 0.4697(2) 0.11308(10) 0.0192(5) Uani 1 1 d . . .
C5 C 0.1543(2) 0.5181(2) 0.05544(10) 0.0210(5) Uani 1 1 d . . .
H5 H 0.1427 0.6052 0.0489 0.025 Uiso 1 1 calc R . .
C6 C 0.1732(2) 0.4402(2) 0.00750(10) 0.0225(5) Uani 1 1 d . . .
C7 C 0.1918(3) 0.3131(3) 0.01768(12) 0.0266(6) Uani 1 1 d . . .
H7 H 0.2032 0.2593 -0.0151 0.032 Uiso 1 1 calc R . .
C8 C 0.1941(3) 0.2637(2) 0.07458(12) 0.0266(6) Uani 1 1 d . . .
C9 C 0.1739(2) 0.3418(2) 0.12194(11) 0.0245(5) Uani 1 1 d . . .
H9 H 0.1747 0.3079 0.1611 0.029 Uiso 1 1 calc R . .
C10 C 0.1712(3) 0.4923(3) -0.05499(11) 0.0320(6) Uani 1 1 d . . .
H10A H 0.1042 0.4507 -0.0811 0.048 Uiso 1 1 calc R . .
H10B H 0.2538 0.4777 -0.0703 0.048 Uiso 1 1 calc R . .
H10C H 0.1542 0.5823 -0.0542 0.048 Uiso 1 1 calc R . .
C11 C 0.2211(4) 0.1264(3) 0.08620(14) 0.0440(8) Uani 1 1 d . . .
H11A H 0.1821 0.1 0.1221 0.066 Uiso 1 1 calc R . .
H11B H 0.3133 0.1131 0.0923 0.066 Uiso 1 1 calc R . .
H11C H 0.1855 0.0772 0.0518 0.066 Uiso 1 1 calc R . .
C12 C -0.1656(2) 0.8335(2) 0.13699(10) 0.0204(5) Uani 1 1 d . . .
C13 C -0.1220(3) 0.9325(2) 0.10354(10) 0.0226(5) Uani 1 1 d . . .
H13 H -0.0332 0.9476 0.1043 0.027 Uiso 1 1 calc R . .
C14 C -0.2067(3) 1.0089(2) 0.06919(11) 0.0283(6) Uani 1 1 d . . .
C15 C -0.3366(3) 0.9831(3) 0.06763(12) 0.0316(6) Uani 1 1 d . . .
H15 H -0.3954 1.0345 0.0442 0.038 Uiso 1 1 calc R . .
C16 C -0.3820(3) 0.8844(3) 0.09933(12) 0.0314(6) Uani 1 1 d . . .
C17 C -0.2954(2) 0.8104(3) 0.13465(11) 0.0259(5) Uani 1 1 d . . .
H17 H -0.3256 0.7435 0.1573 0.031 Uiso 1 1 calc R . .
C18 C -0.1583(3) 1.1171(3) 0.03501(13) 0.0375(7) Uani 1 1 d . . .
H18A H -0.2197 1.1366 0.0007 0.056 Uiso 1 1 calc R . .
H18B H -0.0763 1.0949 0.0208 0.056 Uiso 1 1 calc R . .
H18C H -0.1475 1.1902 0.0613 0.056 Uiso 1 1 calc R . .
C19 C -0.5212(3) 0.8528(3) 0.09518(16) 0.0469(8) Uani 1 1 d . . .
H19A H -0.5456 0.8326 0.1351 0.07 Uiso 1 1 calc R . .
H19B H -0.5379 0.7806 0.0687 0.07 Uiso 1 1 calc R . .
H19C H -0.5709 0.9246 0.079 0.07 Uiso 1 1 calc R . .
C20 C 0.2836(2) 0.8409(2) 0.28080(11) 0.0223(5) Uani 1 1 d . . .
C21 C 0.3373(3) 0.9305(2) 0.24551(13) 0.0282(6) Uani 1 1 d . . .
H21 H 0.3038 0.9418 0.2051 0.034 Uiso 1 1 calc R . .
C22 C 0.4393(3) 1.0032(3) 0.26900(15) 0.0386(7) Uani 1 1 d . . .
C23 C 0.4871(3) 0.9859(3) 0.32830(15) 0.0434(8) Uani 1 1 d . . .
H23 H 0.5575 1.0347 0.3443 0.052 Uiso 1 1 calc R . .
C24 C 0.4349(3) 0.9000(3) 0.36433(13) 0.0358(7) Uani 1 1 d . . .
C25 C 0.3325(3) 0.8276(3) 0.34040(12) 0.0284(6) Uani 1 1 d . . .
H25 H 0.2955 0.7683 0.3651 0.034 Uiso 1 1 calc R . .
C26 C 0.4974(4) 1.0986(4) 0.22989(18) 0.0620(11) Uani 1 1 d . . .
H26A H 0.5847 1.0738 0.224 0.093 Uiso 1 1 calc R . .
H26B H 0.4983 1.1807 0.2493 0.093 Uiso 1 1 calc R . .
H26C H 0.4468 1.1032 0.191 0.093 Uiso 1 1 calc R . .
C27 C 0.4876(3) 0.8801(4) 0.42879(15) 0.0565(10) Uani 1 1 d . . .
H27A H 0.4171 0.8723 0.454 0.085 Uiso 1 1 calc R . .
H27B H 0.5409 0.9515 0.4423 0.085 Uiso 1 1 calc R . .
H27C H 0.5388 0.8035 0.4318 0.085 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N4 1.650(2) . ?
Mo1 N2 1.956(2) . ?
Mo1 N1 1.958(2) . ?
Mo1 N3 1.959(2) . ?
P1 C1 1.854(2) . ?
P1 C3 1.868(3) . ?
P1 C2 1.869(2) . ?
N1 C4 1.415(3) . ?
N1 C1 1.473(3) . ?
N2 C12 1.414(3) . ?
N2 C2 1.467(3) . ?
N3 C20 1.413(3) . ?
N3 C3 1.470(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.395(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.95 . ?
C6 C7 1.390(4) . ?
C6 C10 1.507(3) . ?
C7 C8 1.380(4) . ?
C7 H7 0.95 . ?
C8 C9 1.384(4) . ?
C8 C11 1.514(4) . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C17 1.389(4) . ?
C12 C13 1.400(3) . ?
C13 C14 1.390(4) . ?
C13 H13 0.95 . ?
C14 C15 1.396(4) . ?
C14 C18 1.504(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.95 . ?
C16 C17 1.398(4) . ?
C16 C19 1.503(4) . ?
C17 H17 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C25 1.395(4) . ?
C20 C21 1.397(4) . ?
C21 C22 1.391(4) . ?
C21 H21 0.95 . ?
C22 C23 1.390(5) . ?
C22 C26 1.514(5) . ?
C23 C24 1.374(5) . ?
C23 H23 0.95 . ?
C24 C25 1.395(4) . ?
C24 C27 1.515(4) . ?
C25 H25 0.95 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?

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
N4 Mo1 N2 111.69(10) . . ?
N4 Mo1 N1 110.83(9) . . ?
N2 Mo1 N1 104.77(8) . . ?
N4 Mo1 N3 113.14(10) . . ?
N2 Mo1 N3 107.88(8) . . ?
N1 Mo1 N3 108.13(8) . . ?
C1 P1 C3 101.53(12) . . ?
C1 P1 C2 102.52(11) . . ?
C3 P1 C2 107.63(11) . . ?
C4 N1 C1 115.84(19) . . ?
C4 N1 Mo1 136.23(15) . . ?
C1 N1 Mo1 107.47(14) . . ?
C12 N2 C2 117.3(2) . . ?
C12 N2 Mo1 135.91(16) . . ?
C2 N2 Mo1 106.56(15) . . ?
C20 N3 C3 116.6(2) . . ?
C20 N3 Mo1 136.44(17) . . ?
C3 N3 Mo1 106.92(15) . . ?
N1 C1 P1 118.31(17) . . ?
N1 C1 H1A 107.7 . . ?
P1 C1 H1A 107.7 . . ?
N1 C1 H1B 107.7 . . ?
P1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
N2 C2 P1 119.45(17) . . ?
N2 C2 H2A 107.5 . . ?
P1 C2 H2A 107.5 . . ?
N2 C2 H2B 107.5 . . ?
P1 C2 H2B 107.5 . . ?
H2A C2 H2B 107 . . ?
N3 C3 P1 119.33(16) . . ?
N3 C3 H3A 107.5 . . ?
P1 C3 H3A 107.5 . . ?
N3 C3 H3B 107.5 . . ?
P1 C3 H3B 107.5 . . ?
H3A C3 H3B 107 . . ?
C5 C4 C9 118.5(2) . . ?
C5 C4 N1 120.3(2) . . ?
C9 C4 N1 121.1(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 C10 120.6(2) . . ?
C7 C6 C10 120.2(2) . . ?
C8 C7 C6 121.1(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.3(2) . . ?
C7 C8 C11 121.1(2) . . ?
C9 C8 C11 119.6(2) . . ?
C8 C9 C4 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 119.2(2) . . ?
C17 C12 N2 121.9(2) . . ?
C13 C12 N2 119.0(2) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.4(2) . . ?
C13 C14 C18 120.2(3) . . ?
C15 C14 C18 121.3(2) . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 C19 121.6(3) . . ?
C17 C16 C19 119.4(3) . . ?
C12 C17 C16 120.7(3) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.7(2) . . ?
C25 C20 N3 122.0(2) . . ?
C21 C20 N3 119.3(2) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 C26 120.9(3) . . ?
C21 C22 C26 119.9(3) . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 C27 121.6(3) . . ?
C25 C24 C27 119.4(3) . . ?
C20 C25 C24 121.0(3) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1058901'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_date             2012-04-07T02:39:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H21 Mo N4 P'
_chemical_formula_sum            'C21 H21 Mo N4 P'
_chemical_formula_weight         456.33

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2509(11)
_cell_length_b                   7.2175(7)
_cell_length_c                   24.609(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.8940(10)
_cell_angle_gamma                90
_cell_volume                     1998.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8108
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      28.24

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_T_max  0.9925

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_number            21425
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             4522
_reflns_number_gt                3000
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0485P)²+0.0000P] 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_number_reflns         4522
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.181

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.41171(3) 0.74936(5) 0.149258(13) 0.01867(10) Uani 1 1 d . . .
P1 P 0.33711(10) 0.40106(15) 0.20031(5) 0.0301(3) Uani 1 1 d . . .
N1 N 0.2383(3) 0.7221(4) 0.14721(13) 0.0224(7) Uani 1 1 d . . .
N2 N 0.4664(3) 0.7344(4) 0.22485(13) 0.0241(7) Uani 1 1 d . . .
N3 N 0.4820(3) 0.5378(4) 0.11346(12) 0.0193(7) Uani 1 1 d . . .
N4 N 0.4549(3) 0.9432(4) 0.11952(13) 0.0239(8) Uani 1 1 d . . .
C1 C 0.2115(3) 0.5457(5) 0.17403(17) 0.0282(10) Uani 1 1 d . . .
H1A H 0.165 0.4692 0.148 0.034 Uiso 1 1 calc R . .
H1B H 0.159 0.5729 0.2049 0.034 Uiso 1 1 calc R . .
C2 C 0.4242(4) 0.5566(5) 0.24640(16) 0.0286(10) Uani 1 1 d . . .
H2A H 0.3747 0.5835 0.2784 0.034 Uiso 1 1 calc R . .
H2B H 0.4946 0.4867 0.2597 0.034 Uiso 1 1 calc R . .
C3 C 0.4357(4) 0.3715(5) 0.14026(16) 0.0275(10) Uani 1 1 d . . .
H3A H 0.5046 0.2953 0.152 0.033 Uiso 1 1 calc R . .
H3B H 0.3911 0.2989 0.1126 0.033 Uiso 1 1 calc R . .
C4 C 0.1422(4) 0.8212(6) 0.12319(16) 0.0265(9) Uani 1 1 d . . .
C5 C 0.1625(4) 0.9881(6) 0.09689(17) 0.0314(10) Uani 1 1 d . . .
H5 H 0.2408 1.0373 0.0961 0.038 Uiso 1 1 calc R . .
C6 C 0.0704(4) 1.0835(7) 0.07188(18) 0.0396(12) Uani 1 1 d . . .
H6 H 0.086 1.1982 0.0545 0.047 Uiso 1 1 calc R . .
C7 C -0.0434(4) 1.0147(8) 0.07185(18) 0.0429(13) Uani 1 1 d . . .
H7 H -0.1062 1.0791 0.0538 0.052 Uiso 1 1 calc R . .
C8 C -0.0644(4) 0.8526(8) 0.0982(2) 0.0495(14) Uani 1 1 d . . .
H8 H -0.1431 0.805 0.0989 0.059 Uiso 1 1 calc R . .
C9 C 0.0267(4) 0.7548(7) 0.12428(19) 0.0400(11) Uani 1 1 d . . .
H9 H 0.0096 0.6427 0.1428 0.048 Uiso 1 1 calc R . .
C10 C 0.5474(3) 0.8372(6) 0.25796(17) 0.0248(9) Uani 1 1 d . . .
C11 C 0.5990(4) 0.9962(6) 0.23719(17) 0.0295(10) Uani 1 1 d . . .
H11 H 0.5762 1.0387 0.202 0.035 Uiso 1 1 calc R . .
C12 C 0.6831(4) 1.0936(7) 0.26710(19) 0.0392(12) Uani 1 1 d . . .
H12 H 0.7167 1.2033 0.2526 0.047 Uiso 1 1 calc R . .
C13 C 0.7188(4) 1.0322(7) 0.31819(19) 0.0416(12) Uani 1 1 d . . .
H13 H 0.779 1.0962 0.3381 0.05 Uiso 1 1 calc R . .
C14 C 0.6663(4) 0.8785(7) 0.33941(19) 0.0418(12) Uani 1 1 d . . .
H14 H 0.6887 0.8379 0.3748 0.05 Uiso 1 1 calc R . .
C15 C 0.5806(4) 0.7805(6) 0.31013(17) 0.0329(11) Uani 1 1 d . . .
H15 H 0.5444 0.6745 0.3257 0.04 Uiso 1 1 calc R . .
C16 C 0.5649(3) 0.5073(6) 0.07146(16) 0.0236(9) Uani 1 1 d . . .
C17 C 0.6222(4) 0.6574(6) 0.04856(17) 0.0317(10) Uani 1 1 d . . .
H17 H 0.6037 0.7792 0.0604 0.038 Uiso 1 1 calc R . .
C18 C 0.7052(4) 0.6324(8) 0.00904(18) 0.0418(12) Uani 1 1 d . . .
H18 H 0.7435 0.7371 -0.0062 0.05 Uiso 1 1 calc R . .
C19 C 0.7338(4) 0.4576(8) -0.00882(19) 0.0462(14) Uani 1 1 d . . .
H19 H 0.7927 0.4409 -0.0356 0.055 Uiso 1 1 calc R . .
C20 C 0.6759(4) 0.3070(7) 0.01276(19) 0.0405(12) Uani 1 1 d . . .
H20 H 0.6935 0.1861 -0.0001 0.049 Uiso 1 1 calc R . .
C21 C 0.5924(4) 0.3298(6) 0.05288(18) 0.0314(10) Uani 1 1 d . . .
H21 H 0.5538 0.2248 0.0678 0.038 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N4 1.656(3) . ?
Mo1 N3 1.938(3) . ?
Mo1 N2 1.953(3) . ?
Mo1 N1 1.961(3) . ?
Mo1 P1 2.9386(11) . ?
P1 C2 1.864(4) . ?
P1 C1 1.865(4) . ?
P1 C3 1.874(4) . ?
N1 C4 1.418(5) . ?
N1 C1 1.468(5) . ?
N2 C10 1.422(5) . ?
N2 C2 1.470(5) . ?
N3 C16 1.420(5) . ?
N3 C3 1.469(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C9 1.386(6) . ?
C4 C5 1.388(6) . ?
C5 C6 1.381(6) . ?
C5 H5 0.95 . ?
C6 C7 1.374(6) . ?
C6 H6 0.95 . ?
C7 C8 1.361(7) . ?
C7 H7 0.95 . ?
C8 C9 1.392(6) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.387(5) . ?
C10 C15 1.393(6) . ?
C11 C12 1.382(6) . ?
C11 H11 0.95 . ?
C12 C13 1.387(6) . ?
C12 H12 0.95 . ?
C13 C14 1.365(6) . ?
C13 H13 0.95 . ?
C14 C15 1.388(6) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C17 1.385(6) . ?
C16 C21 1.396(5) . ?
C17 C18 1.371(6) . ?
C17 H17 0.95 . ?
C18 C19 1.376(7) . ?
C18 H18 0.95 . ?
C19 C20 1.378(7) . ?
C19 H19 0.95 . ?
C20 C21 1.383(6) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?

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
N4 Mo1 N3 109.90(15) . . ?
N4 Mo1 N2 112.18(15) . . ?
N3 Mo1 N2 105.35(13) . . ?
N4 Mo1 N1 111.87(15) . . ?
N3 Mo1 N1 108.79(13) . . ?
N2 Mo1 N1 108.50(13) . . ?
N4 Mo1 P1 178.88(12) . . ?
N3 Mo1 P1 69.00(9) . . ?
N2 Mo1 P1 68.49(10) . . ?
N1 Mo1 P1 68.55(9) . . ?
C2 P1 C1 105.22(19) . . ?
C2 P1 C3 103.68(19) . . ?
C1 P1 C3 104.18(19) . . ?
C2 P1 Mo1 66.03(12) . . ?
C1 P1 Mo1 65.98(12) . . ?
C3 P1 Mo1 65.40(12) . . ?
C4 N1 C1 117.6(3) . . ?
C4 N1 Mo1 135.4(3) . . ?
C1 N1 Mo1 106.7(2) . . ?
C10 N2 C2 117.2(3) . . ?
C10 N2 Mo1 134.9(3) . . ?
C2 N2 Mo1 107.1(2) . . ?
C16 N3 C3 116.2(3) . . ?
C16 N3 Mo1 136.9(3) . . ?
C3 N3 Mo1 106.8(2) . . ?
N1 C1 P1 118.8(3) . . ?
N1 C1 H1A 107.6 . . ?
P1 C1 H1A 107.6 . . ?
N1 C1 H1B 107.6 . . ?
P1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.1 . . ?
N2 C2 P1 118.4(3) . . ?
N2 C2 H2A 107.7 . . ?
P1 C2 H2A 107.7 . . ?
N2 C2 H2B 107.7 . . ?
P1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
N3 C3 P1 118.6(3) . . ?
N3 C3 H3A 107.7 . . ?
P1 C3 H3A 107.7 . . ?
N3 C3 H3B 107.7 . . ?
P1 C3 H3B 107.7 . . ?
H3A C3 H3B 107.1 . . ?
C9 C4 C5 118.1(4) . . ?
C9 C4 N1 121.8(4) . . ?
C5 C4 N1 120.1(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 118.7(5) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 121.5(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 120.0(5) . . ?
C4 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
C11 C10 C15 118.4(4) . . ?
C11 C10 N2 119.3(4) . . ?
C15 C10 N2 122.3(4) . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C17 C16 C21 118.5(4) . . ?
C17 C16 N3 119.3(4) . . ?
C21 C16 N3 122.1(4) . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 119.1(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 H21 120 . . ?
C16 C21 H21 120 . . ?

####################################################################### 
# 
# 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_2c_low_quality
_database_code_depnum_ccdc_archive 'CCDC 1058902'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_date             2012-04-16T13:59:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H15 F18 Mo N4 P'
_chemical_formula_sum            'C27 H15 F18 Mo N4 P'
_chemical_formula_weight         864.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   25.693(7)
_cell_length_b                   14.668(4)
_cell_length_c                   17.924(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.448(3)
_cell_angle_gamma                90
_cell_volume                     6369(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_absorpt_correction_T_min  0.8903
_exptl_absorpt_correction_T_max  0.954

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_number            26060
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5594
_reflns_number_gt                5034
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0002P)²+986.8362P] 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_number_reflns         5594
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2157
_refine_ls_R_factor_gt           0.2028
_refine_ls_wR_factor_ref         0.3927
_refine_ls_wR_factor_gt          0.3869
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_restrained_S_all      1.378
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.081
_refine_diff_density_min         -3.533
_refine_diff_density_rms         0.284

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1796(6) 0.3726(10) 0.1021(8) 0.009(3) Uiso 1 1 d . . .
N2 N 0.2717(6) 0.4885(10) 0.2308(8) 0.007(3) Uiso 1 1 d . . .
N3 N 0.1641(6) 0.4301(11) 0.2649(9) 0.013(3) Uiso 1 1 d . . .
N4 N 0.2501(7) 0.2935(12) 0.2578(10) 0.018(4) Uiso 1 1 d . . .
P1 P 0.1628(2) 0.5596(3) 0.1430(3) 0.0128(10) Uiso 1 1 d . . .
Mo1 Mo 0.21855(6) 0.38893(10) 0.21709(9) 0.0063(4) Uiso 1 1 d . . .
F1 F 0.2796(6) 0.0800(11) 0.1029(9) 0.049(4) Uiso 1 1 d . . .
F2 F 0.2452(6) 0.0243(9) -0.0118(8) 0.036(3) Uiso 1 1 d . . .
F3 F 0.2041(6) 0.0043(11) 0.0728(9) 0.047(4) Uiso 1 1 d . . .
F4 F 0.1284(7) 0.2682(12) -0.2131(10) 0.059(5) Uiso 1 1 d . . .
F5 F 0.0716(6) 0.1705(10) -0.1976(9) 0.042(4) Uiso 1 1 d . . .
F6 F 0.0608(8) 0.3116(13) -0.1800(11) 0.066(5) Uiso 1 1 d . . .
F7 F 0.4540(8) 0.3705(14) 0.4807(12) 0.074(6) Uiso 1 1 d . . .
F8 F 0.4982(9) 0.3574(16) 0.4009(14) 0.091(7) Uiso 1 1 d . . .
F9 F 0.4251(7) 0.2816(12) 0.3868(10) 0.054(4) Uiso 1 1 d . . .
F10 F 0.4879(7) 0.6938(12) 0.3631(11) 0.061(5) Uiso 1 1 d . . .
F11 F 0.4071(9) 0.7537(16) 0.3371(13) 0.088(7) Uiso 1 1 d . . .
F12 F 0.4365(9) 0.7131(15) 0.2475(13) 0.085(6) Uiso 1 1 d . . .
F13 F 0.2201(5) 0.1713(9) 0.4569(8) 0.035(3) Uiso 1 1 d . . .
F14 F 0.1381(7) 0.1245(13) 0.4393(10) 0.060(5) Uiso 1 1 d . . .
F15 F 0.1805(6) 0.1997(10) 0.5420(9) 0.042(4) Uiso 1 1 d . . .
F16 F 0.0202(7) 0.4118(12) 0.4724(10) 0.058(5) Uiso 1 1 d . . .
F17 F -0.0179(6) 0.4098(11) 0.3490(9) 0.047(4) Uiso 1 1 d . . .
F18 F 0.0283(6) 0.5270(10) 0.4052(9) 0.041(4) Uiso 1 1 d . . .
C1 C 0.1507(8) 0.4611(13) 0.0738(12) 0.017(4) Uiso 1 1 d . . .
H1A H 0.1105 0.4486 0.0546 0.02 Uiso 1 1 calc R . .
H1B H 0.1606 0.4808 0.0274 0.02 Uiso 1 1 calc R . .
C2 C 0.2397(7) 0.5696(13) 0.1910(11) 0.014(4) Uiso 1 1 d . . .
H2A H 0.2551 0.5897 0.1499 0.017 Uiso 1 1 calc R . .
H2B H 0.2468 0.6191 0.2307 0.017 Uiso 1 1 calc R . .
C3 C 0.1400(7) 0.5156(13) 0.2247(11) 0.011(4) Uiso 1 1 d . . .
H3A H 0.1472 0.5639 0.2655 0.013 Uiso 1 1 calc R . .
H3B H 0.0994 0.5073 0.2031 0.013 Uiso 1 1 calc R . .
C4 C 0.1734(7) 0.3015(13) 0.0488(11) 0.014(4) Uiso 1 1 d . . .
C5 C 0.2044(8) 0.2228(14) 0.0699(13) 0.020(5) Uiso 1 1 d . . .
H5 H 0.2305 0.2183 0.1218 0.024 Uiso 1 1 calc R . .
C6 C 0.1989(8) 0.1506(14) 0.0186(12) 0.020(4) Uiso 1 1 d . . .
C7 C 0.1633(8) 0.1587(15) -0.0598(13) 0.022(5) Uiso 1 1 d . . .
H7 H 0.1602 0.1106 -0.0965 0.026 Uiso 1 1 calc R . .
C8 C 0.1331(9) 0.2370(15) -0.0828(13) 0.023(5) Uiso 1 1 d . . .
C9 C 0.1381(8) 0.3081(15) -0.0304(12) 0.021(5) Uiso 1 1 d . . .
H9 H 0.1175 0.3624 -0.048 0.025 Uiso 1 1 calc R . .
C10 C 0.2311(9) 0.0650(15) 0.0467(13) 0.024(5) Uiso 1 1 d . . .
C11 C 0.0977(10) 0.2493(17) -0.1685(15) 0.032(5) Uiso 1 1 d . . .
C12 C 0.3283(8) 0.5026(14) 0.2718(12) 0.016(4) Uiso 1 1 d . . .
C13 C 0.3598(8) 0.4274(15) 0.3141(12) 0.020(4) Uiso 1 1 d . . .
H13 H 0.3428 0.3696 0.3124 0.024 Uiso 1 1 calc R . .
C14 C 0.4167(8) 0.4389(15) 0.3587(13) 0.022(5) Uiso 1 1 d . . .
C15 C 0.4422(8) 0.5258(14) 0.3617(12) 0.018(4) Uiso 1 1 d . . .
H15 H 0.48 0.535 0.3916 0.021 Uiso 1 1 calc R . .
C16 C 0.4104(8) 0.5943(15) 0.3204(13) 0.023(5) Uiso 1 1 d . . .
C17 C 0.3554(8) 0.5849(15) 0.2748(13) 0.022(5) Uiso 1 1 d . . .
H17 H 0.336 0.6354 0.2452 0.026 Uiso 1 1 calc R . .
C18 C 0.4479(9) 0.3638(15) 0.4037(13) 0.026(5) Uiso 1 1 d . . .
C19 C 0.4351(10) 0.6886(18) 0.3196(16) 0.037(6) Uiso 1 1 d . . .
C20 C 0.1438(8) 0.3963(14) 0.3236(11) 0.017(4) Uiso 1 1 d . . .
C21 C 0.1688(8) 0.3179(14) 0.3687(12) 0.018(4) Uiso 1 1 d . . .
H21 H 0.2002 0.2909 0.361 0.022 Uiso 1 1 calc R . .
C22 C 0.1481(7) 0.2819(13) 0.4220(11) 0.012(4) Uiso 1 1 d . . .
C23 C 0.1014(8) 0.3198(14) 0.4371(12) 0.018(4) Uiso 1 1 d . . .
H23 H 0.087 0.2935 0.4746 0.021 Uiso 1 1 calc R . .
C24 C 0.0784(7) 0.3970(14) 0.3943(11) 0.014(4) Uiso 1 1 d . . .
C25 C 0.0996(7) 0.4339(13) 0.3399(11) 0.014(4) Uiso 1 1 d . . .
H25 H 0.0831 0.4875 0.3125 0.016 Uiso 1 1 calc R . .
C26 C 0.1713(9) 0.1949(15) 0.4645(13) 0.024(5) Uiso 1 1 d . . .
C27 C 0.0280(8) 0.4362(14) 0.4063(12) 0.020(4) Uiso 1 1 d . . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
N1 C4 1.39(2) . ?
N1 C1 1.50(2) . ?
N1 Mo1 1.984(14) . ?
N2 C12 1.41(2) . ?
N2 C2 1.49(2) . ?
N2 Mo1 1.958(14) . ?
N3 C20 1.41(2) . ?
N3 C3 1.48(2) . ?
N3 Mo1 1.964(15) . ?
N4 Mo1 1.660(17) . ?
P1 C1 1.86(2) . ?
P1 C3 1.864(18) . ?
P1 C2 1.879(19) . ?
F1 C10 1.33(3) . ?
F2 C10 1.36(3) . ?
F3 C10 1.31(3) . ?
F4 C11 1.33(3) . ?
F5 C11 1.35(3) . ?
F6 C11 1.28(3) . ?
F7 C18 1.34(3) . ?
F8 C18 1.31(3) . ?
F9 C18 1.33(3) . ?
F10 C19 1.32(3) . ?
F11 C19 1.29(3) . ?
F12 C19 1.35(3) . ?
F13 C26 1.35(2) . ?
F14 C26 1.32(3) . ?
F15 C26 1.33(3) . ?
F16 C27 1.32(3) . ?
F17 C27 1.34(2) . ?
F18 C27 1.33(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.38(3) . ?
C4 C9 1.41(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.95 . ?
C6 C7 1.40(3) . ?
C6 C10 1.50(3) . ?
C7 C8 1.37(3) . ?
C7 H7 0.95 . ?
C8 C9 1.38(3) . ?
C8 C11 1.51(3) . ?
C9 H9 0.95 . ?
C12 C17 1.39(3) . ?
C12 C13 1.43(3) . ?
C13 C14 1.42(3) . ?
C13 H13 0.95 . ?
C14 C15 1.43(3) . ?
C14 C18 1.44(3) . ?
C15 C16 1.35(3) . ?
C15 H15 0.95 . ?
C16 C17 1.38(3) . ?
C16 C19 1.52(3) . ?
C17 H17 0.95 . ?
C20 C25 1.38(3) . ?
C20 C21 1.43(3) . ?
C21 C22 1.35(3) . ?
C21 H21 0.95 . ?
C22 C23 1.43(3) . ?
C22 C26 1.50(3) . ?
C23 C24 1.39(3) . ?
C23 H23 0.95 . ?
C24 C25 1.38(3) . ?
C24 C27 1.50(3) . ?
C25 H25 0.95 . ?

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
C4 N1 C1 119.2(15) . . ?
C4 N1 Mo1 135.2(12) . . ?
C1 N1 Mo1 105.6(11) . . ?
C12 N2 C2 116.3(15) . . ?
C12 N2 Mo1 136.9(13) . . ?
C2 N2 Mo1 106.6(10) . . ?
C20 N3 C3 117.6(15) . . ?
C20 N3 Mo1 135.4(13) . . ?
C3 N3 Mo1 106.9(11) . . ?
C1 P1 C3 103.2(9) . . ?
C1 P1 C2 106.4(9) . . ?
C3 P1 C2 103.0(8) . . ?
N4 Mo1 N2 110.8(7) . . ?
N4 Mo1 N3 112.5(7) . . ?
N2 Mo1 N3 106.5(6) . . ?
N4 Mo1 N1 111.0(7) . . ?
N2 Mo1 N1 108.0(6) . . ?
N3 Mo1 N1 107.7(6) . . ?
N1 C1 P1 119.5(13) . . ?
N1 C1 H1A 107.4 . . ?
P1 C1 H1A 107.4 . . ?
N1 C1 H1B 107.4 . . ?
P1 C1 H1B 107.4 . . ?
H1A C1 H1B 107 . . ?
N2 C2 P1 119.1(13) . . ?
N2 C2 H2A 107.5 . . ?
P1 C2 H2A 107.5 . . ?
N2 C2 H2B 107.5 . . ?
P1 C2 H2B 107.5 . . ?
H2A C2 H2B 107 . . ?
N3 C3 P1 119.2(13) . . ?
N3 C3 H3A 107.5 . . ?
P1 C3 H3A 107.5 . . ?
N3 C3 H3B 107.5 . . ?
P1 C3 H3B 107.5 . . ?
H3A C3 H3B 107 . . ?
C5 C4 N1 121.0(17) . . ?
C5 C4 C9 116.9(18) . . ?
N1 C4 C9 122.0(18) . . ?
C6 C5 C4 123(2) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 119(2) . . ?
C5 C6 C10 119.9(19) . . ?
C7 C6 C10 120.7(19) . . ?
C8 C7 C6 119(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 121(2) . . ?
C7 C8 C11 120(2) . . ?
C9 C8 C11 119(2) . . ?
C8 C9 C4 121(2) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
F3 C10 F1 108.3(18) . . ?
F3 C10 F2 106.7(18) . . ?
F1 C10 F2 103.5(17) . . ?
F3 C10 C6 113.2(18) . . ?
F1 C10 C6 112.8(19) . . ?
F2 C10 C6 111.7(18) . . ?
F6 C11 F4 108(2) . . ?
F6 C11 F5 108(2) . . ?
F4 C11 F5 105(2) . . ?
F6 C11 C8 114(2) . . ?
F4 C11 C8 111.1(19) . . ?
F5 C11 C8 110(2) . . ?
C17 C12 N2 124.4(18) . . ?
C17 C12 C13 117.6(18) . . ?
N2 C12 C13 117.9(17) . . ?
C14 C13 C12 120.1(19) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C13 C14 C15 120.0(19) . . ?
C13 C14 C18 120(2) . . ?
C15 C14 C18 119.9(19) . . ?
C16 C15 C14 117.3(19) . . ?
C16 C15 H15 121.3 . . ?
C14 C15 H15 121.3 . . ?
C15 C16 C17 124(2) . . ?
C15 C16 C19 120.3(19) . . ?
C17 C16 C19 116(2) . . ?
C16 C17 C12 121(2) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
F8 C18 F9 107(2) . . ?
F8 C18 F7 105(2) . . ?
F9 C18 F7 101.1(19) . . ?
F8 C18 C14 114(2) . . ?
F9 C18 C14 116.3(19) . . ?
F7 C18 C14 112(2) . . ?
F11 C19 F10 111(2) . . ?
F11 C19 F12 103(2) . . ?
F10 C19 F12 102(2) . . ?
F11 C19 C16 114(2) . . ?
F10 C19 C16 113(2) . . ?
F12 C19 C16 113(2) . . ?
C25 C20 N3 123.7(18) . . ?
C25 C20 C21 116.6(18) . . ?
N3 C20 C21 119.7(17) . . ?
C22 C21 C20 120.5(18) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 122.5(18) . . ?
C21 C22 C26 120.6(18) . . ?
C23 C22 C26 116.8(17) . . ?
C24 C23 C22 116.4(18) . . ?
C24 C23 H23 121.8 . . ?
C22 C23 H23 121.8 . . ?
C25 C24 C23 121.1(18) . . ?
C25 C24 C27 121.1(18) . . ?
C23 C24 C27 117.7(17) . . ?
C24 C25 C20 122.8(19) . . ?
C24 C25 H25 118.6 . . ?
C20 C25 H25 118.6 . . ?
F14 C26 F15 105.5(18) . . ?
F14 C26 F13 106.3(18) . . ?
F15 C26 F13 105.8(17) . . ?
F14 C26 C22 112.8(18) . . ?
F15 C26 C22 112.8(18) . . ?
F13 C26 C22 113.0(17) . . ?
F16 C27 F18 106.8(18) . . ?
F16 C27 F17 104.7(17) . . ?
F18 C27 F17 106.6(17) . . ?
F16 C27 C24 115.0(18) . . ?
F18 C27 C24 111.9(17) . . ?
F17 C27 C24 111.3(17) . . ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1058903'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#


_audit_creation_date             2015-06-26T11:43:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C31 H29 F18 Mo N6 P), C7 H8'
_chemical_formula_sum            'C69 H66 F36 Mo2 N12 P2'
_chemical_formula_weight         2001.15

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.272(2)
_cell_length_b                   18.543(3)
_cell_length_c                   17.109(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.595(2)
_cell_angle_gamma                90
_cell_volume                     3966.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7023
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.68
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS, BRUKER 2001
;
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.981
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.867

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_number            35984
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             6984
_reflns_number_gt                5601
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+7.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6984
_refine_ls_number_parameters     618
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.086

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

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 0.38165(2) 0.93121(2) 0.77906(2) 0.02407(11) Uani 1 1 d . . . . .
P1 P 0.39357(8) 1.07443(5) 0.70435(6) 0.0255(2) Uani 1 1 d . . . . .
N1 N 0.5313(2) 0.97678(15) 0.79873(18) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.3472(2) 0.93963(15) 0.64912(19) 0.0263(7) Uani 1 1 d . . . . .
N3 N 0.4411(3) 1.21774(17) 0.7130(2) 0.0308(7) Uani 1 1 d . . . . .
N4 N 0.4068(2) 0.84459(16) 0.79478(18) 0.0260(7) Uani 1 1 d . . . . .
N5 N 0.2048(3) 0.92668(19) 0.7395(3) 0.0471(10) Uani 1 1 d D . . . .
N6 N 0.3778(4) 0.9536(2) 0.8929(3) 0.0579(12) Uani 1 1 d . . . . .
C1 C 0.5322(3) 1.04478(19) 0.7553(2) 0.0257(8) Uani 1 1 d . . . . .
H1A H 0.5678 1.0378 0.7134 0.031 Uiso 1 1 calc R U . . .
H1B H 0.5723 1.0819 0.7953 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3575(3) 1.01140(19) 0.6163(2) 0.0296(8) Uani 1 1 d . . . . .
H2A H 0.2891 1.026 0.574 0.036 Uiso 1 1 calc R U . . .
H2B H 0.4137 1.011 0.5901 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4143(3) 1.15933(19) 0.6541(2) 0.0297(8) Uani 1 1 d . . . . .
H3A H 0.4727 1.1525 0.6309 0.036 Uiso 1 1 calc R U . . .
H3B H 0.3483 1.1714 0.6078 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6314(3) 0.94957(19) 0.8422(2) 0.0238(8) Uani 1 1 d . . . . .
C5 C 0.6434(3) 0.89252(18) 0.8993(2) 0.0249(8) Uani 1 1 d . . . . .
H5 H 0.5817 0.8716 0.9065 0.03 Uiso 1 1 calc R U . . .
C6 C 0.7427(3) 0.86686(19) 0.9445(2) 0.0292(8) Uani 1 1 d . . . . .
C7 C 0.8358(3) 0.8943(2) 0.9358(2) 0.0323(9) Uani 1 1 d . . . . .
H7 H 0.9042 0.8759 0.9674 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8247(3) 0.9491(2) 0.8793(2) 0.0310(9) Uani 1 1 d . . . . .
C9 C 0.7260(3) 0.9773(2) 0.8346(2) 0.0272(8) Uani 1 1 d . . . . .
H9 H 0.7221 1.0163 0.7977 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7534(3) 0.8101(2) 1.0089(3) 0.0369(9) Uani 1 1 d . . . . .
C11 C 0.9216(3) 0.9793(2) 0.8642(3) 0.0396(10) Uani 1 1 d . . . . .
C12 C 0.3091(3) 0.88659(18) 0.5895(2) 0.0245(8) Uani 1 1 d . . . . .
C13 C 0.3009(3) 0.8961(2) 0.5059(2) 0.0275(8) Uani 1 1 d . . . . .
H13 H 0.3242 0.9401 0.4891 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2597(3) 0.8425(2) 0.4480(2) 0.0290(8) Uani 1 1 d . . . . .
C15 C 0.2232(3) 0.7774(2) 0.4684(2) 0.0280(8) Uani 1 1 d . . . . .
H15 H 0.1941 0.7412 0.4278 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2313(3) 0.76747(19) 0.5505(2) 0.0258(8) Uani 1 1 d . . . . .
C17 C 0.2738(3) 0.81965(19) 0.6101(2) 0.0264(8) Uani 1 1 d . . . . .
H17 H 0.2793 0.8103 0.666 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2533(4) 0.8545(2) 0.3600(3) 0.0390(10) Uani 1 1 d . . . . .
C19 C 0.1899(3) 0.6998(2) 0.5765(2) 0.0346(9) Uani 1 1 d . . . . .
C20 C 0.3675(3) 1.24892(18) 0.7430(2) 0.0244(8) Uani 1 1 d . . . . .
C21 C 0.2608(3) 1.22708(19) 0.7172(2) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.2367 1.1906 0.6762 0.032 Uiso 1 1 calc R U . . .
C22 C 0.1901(3) 1.2581(2) 0.7509(2) 0.0297(8) Uani 1 1 d . . . . .
C23 C 0.2223(3) 1.3114(2) 0.8104(2) 0.0316(9) Uani 1 1 d . . . . .
H23 H 0.1732 1.3329 0.8331 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3280(3) 1.3325(2) 0.8360(2) 0.0302(8) Uani 1 1 d . . . . .
C25 C 0.4002(3) 1.30291(19) 0.8036(2) 0.0284(8) Uani 1 1 d . . . . .
H25 H 0.4724 1.319 0.8222 0.034 Uiso 1 1 calc R U . . .
C26 C 0.0774(3) 1.2344(2) 0.7206(3) 0.0410(10) Uani 1 1 d . . . . .
C27 C 0.3668(4) 1.3883(2) 0.9028(3) 0.0429(11) Uani 1 1 d . . . . .
C28 C 0.3575(5) 1.0273(4) 0.9141(4) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.285 1.0304 0.9169 0.118 Uiso 1 1 calc R U . . .
H28B H 0.3641 1.0605 0.8716 0.118 Uiso 1 1 calc R U . . .
H28C H 0.4096 1.0403 0.9681 0.118 Uiso 1 1 calc R U . . .
C29 C 0.3687(5) 0.9022(4) 0.9539(3) 0.0735(18) Uani 1 1 d . . . . .
H29A H 0.4204 0.9143 1.0084 0.11 Uiso 1 1 calc R U . . .
H29B H 0.3833 0.8536 0.938 0.11 Uiso 1 1 calc R U . . .
H29C H 0.2961 0.9039 0.9566 0.11 Uiso 1 1 calc R U . . .
C30 C 0.1508(4) 0.9959(3) 0.7362(4) 0.0590(15) Uani 1 1 d . . . . .
H30A H 0.0741 0.9901 0.7065 0.088 Uiso 1 1 calc R U . . .
H30B H 0.1804 1.0313 0.7072 0.088 Uiso 1 1 calc R U . . .
H30C H 0.1619 1.0128 0.7927 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1536(4) 0.8705(3) 0.7737(3) 0.0515(12) Uani 1 1 d . . . . .
H31A H 0.1637 0.8816 0.8319 0.077 Uiso 1 1 calc R U . . .
H31B H 0.1861 0.8237 0.7703 0.077 Uiso 1 1 calc R U . . .
H31C H 0.077 0.8688 0.7419 0.077 Uiso 1 1 calc R U . . .
F1 F 0.6599(2) 0.78399(17) 1.00915(19) 0.0649(9) Uani 1 1 d . . . . .
F2 F 0.8028(3) 0.83454(15) 1.08520(16) 0.0643(9) Uani 1 1 d . . . . .
F3 F 0.8082(3) 0.75298(14) 0.9994(2) 0.0657(8) Uani 1 1 d . . . . .
F4 F 0.9212(2) 0.96239(19) 0.7878(2) 0.0680(9) Uani 1 1 d . . . . .
F5 F 1.0127(2) 0.9554(2) 0.9159(2) 0.0760(10) Uani 1 1 d . . . . .
F6 F 0.9259(2) 1.05044(15) 0.8673(2) 0.0636(8) Uani 1 1 d . . . . .
F7 F 0.3299(8) 0.8137(8) 0.3419(4) 0.087(4) Uani 0.595(19) 1 d . . P A 1
F8 F 0.1685(6) 0.8339(9) 0.3069(6) 0.089(5) Uani 0.595(19) 1 d . . P A 1
F9 F 0.2752(16) 0.9189(5) 0.3425(4) 0.089(5) Uani 0.595(19) 1 d . . P A 1
F7A F 0.187(2) 0.9134(11) 0.3293(7) 0.095(6) Uani 0.405(19) 1 d . . P A 2
F8A F 0.199(2) 0.8086(10) 0.3080(10) 0.118(10) Uani 0.405(19) 1 d . . P A 2
F9A F 0.3368(8) 0.8722(16) 0.3520(7) 0.096(8) Uani 0.405(19) 1 d . . P A 2
F10 F 0.1529(3) 0.65349(16) 0.51729(19) 0.0816(12) Uani 1 1 d . . . . .
F11 F 0.1108(4) 0.71233(17) 0.6044(3) 0.1012(15) Uani 1 1 d . . . . .
F13 F 0.0661(2) 1.16401(16) 0.7051(2) 0.0759(11) Uani 1 1 d . . . . .
F14 F 0.0198(2) 1.2682(2) 0.6520(2) 0.0832(11) Uani 1 1 d . . . . .
F15 F 0.0265(2) 1.24650(16) 0.77489(19) 0.0575(7) Uani 1 1 d . . . . .
F16 F 0.3016(3) 1.4017(2) 0.9417(3) 0.1046(16) Uani 1 1 d . . . . .
F17 F 0.4519(3) 1.3647(2) 0.9667(2) 0.1032(14) Uani 1 1 d . . . . .
F18 F 0.4042(4) 1.44545(18) 0.8811(2) 0.1119(18) Uani 1 1 d . . . . .
F28 F 0.2594(3) 0.66805(18) 0.6383(3) 0.1099(17) Uani 1 1 d . . . . .
C32 C -0.0188(8) 0.9585(7) 0.5021(7) 0.052(3) Uani 0.5 1 d . . P B -1
C33 C 0.052(2) 0.9613(16) 0.4563(18) 0.047(5) Uani 0.5 1 d . . P B -1
H33 H 0.0789 0.918 0.4411 0.056 Uiso 0.5 1 calc R U P B -1
C34 C 0.0817(9) 1.0266(7) 0.4341(8) 0.066(3) Uani 0.5 1 d . . P B -1
H34 H 0.1272 1.0277 0.4014 0.079 Uiso 0.5 1 calc R U P B -1
C35 C 0.049(2) 1.0886(11) 0.4566(17) 0.056(5) Uani 0.5 1 d . . P B -1
H35 H 0.0708 1.133 0.4393 0.067 Uiso 0.5 1 calc R U P B -1
C36 C -0.0162(9) 1.0889(7) 0.5051(7) 0.059(3) Uani 0.5 1 d . . P B -1
H36 H -0.0409 1.1324 0.5218 0.07 Uiso 0.5 1 calc R U P B -1
C37 C -0.043(3) 1.0229(16) 0.5275(18) 0.057(6) Uani 0.5 1 d . . P B -1
H37 H -0.0825 1.0223 0.5646 0.068 Uiso 0.5 1 calc R U P B -1
C38 C -0.053(2) 0.8874(10) 0.5241(17) 0.062(5) Uani 0.5 1 d . . P B -1
H38A H -0.0457 0.8507 0.4853 0.093 Uiso 0.5 1 calc R U P B -1
H38B H -0.1286 0.8902 0.5207 0.093 Uiso 0.5 1 calc R U P B -1
H38C H -0.0091 0.8744 0.5807 0.093 Uiso 0.5 1 calc R U P B -1
H1 H 0.493(4) 1.241(2) 0.716(3) 0.036(12) Uiso 1 1 d . . . . .
H2 H 0.196(7) 0.920(5) 0.6873(16) 0.14(4) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N4 1.644(3) . ?
Mo1 N6 2.009(4) . ?
Mo1 N1 2.080(3) . ?
Mo1 N2 2.120(3) . ?
Mo1 N5 2.216(4) . ?
P1 C1 1.837(4) . ?
P1 C2 1.839(4) . ?
P1 C3 1.858(4) . ?
N1 C4 1.382(5) . ?
N1 C1 1.466(4) . ?
N2 C12 1.385(5) . ?
N2 C2 1.469(4) . ?
N3 C20 1.374(5) . ?
N3 C3 1.440(5) . ?
N3 H1 0.81(5) . ?
N5 C30 1.462(6) . ?
N5 C31 1.468(6) . ?
N5 H2 0.869(10) . ?
N6 C29 1.448(7) . ?
N6 C28 1.462(7) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C9 1.403(5) . ?
C4 C5 1.413(5) . ?
C5 C6 1.370(5) . ?
C5 H5 0.95 . ?
C6 C7 1.390(6) . ?
C6 C10 1.495(5) . ?
C7 C8 1.376(6) . ?
C7 H7 0.95 . ?
C8 C9 1.378(5) . ?
C8 C11 1.502(6) . ?
C9 H9 0.95 . ?
C10 F3 1.326(5) . ?
C10 F2 1.329(5) . ?
C10 F1 1.334(5) . ?
C11 F5 1.313(5) . ?
C11 F6 1.321(5) . ?
C11 F4 1.342(5) . ?
C12 C13 1.410(5) . ?
C12 C17 1.413(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.95 . ?
C14 C15 1.389(5) . ?
C14 C18 1.496(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.95 . ?
C16 C17 1.382(5) . ?
C16 C19 1.497(5) . ?
C17 H17 0.95 . ?
C18 F9A 1.207(9) . ?
C18 F8 1.246(9) . ?
C18 F8A 1.267(13) . ?
C18 F9 1.289(7) . ?
C18 F7 1.383(8) . ?
C18 F7A 1.389(11) . ?
C19 F28 1.289(5) . ?
C19 F10 1.292(5) . ?
C19 F11 1.312(5) . ?
C20 C21 1.394(5) . ?
C20 C25 1.401(5) . ?
C21 C22 1.380(5) . ?
C21 H21 0.95 . ?
C22 C23 1.381(5) . ?
C22 C26 1.476(6) . ?
C23 C24 1.380(6) . ?
C23 H23 0.95 . ?
C24 C25 1.372(5) . ?
C24 C27 1.498(6) . ?
C25 H25 0.95 . ?
C26 F14 1.323(5) . ?
C26 F13 1.330(5) . ?
C26 F15 1.339(5) . ?
C27 F18 1.278(5) . ?
C27 F16 1.281(5) . ?
C27 F17 1.354(6) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C37 1.34(3) . ?
C32 C33 1.41(3) . ?
C32 C38 1.49(3) . ?
C33 C34 1.37(4) . ?
C33 H33 0.95 . ?
C34 C35 1.33(2) . ?
C34 H34 0.95 . ?
C35 C36 1.39(3) . ?
C35 H35 0.95 . ?
C36 C37 1.36(4) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?

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
N4 Mo1 N6 96.48(16) . . ?
N4 Mo1 N1 103.89(13) . . ?
N6 Mo1 N1 95.34(16) . . ?
N4 Mo1 N2 101.77(13) . . ?
N6 Mo1 N2 159.21(15) . . ?
N1 Mo1 N2 89.89(12) . . ?
N4 Mo1 N5 98.57(14) . . ?
N6 Mo1 N5 86.27(19) . . ?
N1 Mo1 N5 157.13(12) . . ?
N2 Mo1 N5 81.29(15) . . ?
C1 P1 C2 98.20(18) . . ?
C1 P1 C3 101.13(17) . . ?
C2 P1 C3 101.39(17) . . ?
C4 N1 C1 114.7(3) . . ?
C4 N1 Mo1 129.2(2) . . ?
C1 N1 Mo1 115.9(2) . . ?
C12 N2 C2 114.8(3) . . ?
C12 N2 Mo1 128.1(2) . . ?
C2 N2 Mo1 116.9(2) . . ?
C20 N3 C3 122.5(3) . . ?
C20 N3 H1 117(3) . . ?
C3 N3 H1 117(3) . . ?
C30 N5 C31 110.6(4) . . ?
C30 N5 Mo1 115.7(3) . . ?
C31 N5 Mo1 119.3(3) . . ?
C30 N5 H2 101(6) . . ?
C31 N5 H2 113(6) . . ?
Mo1 N5 H2 95(6) . . ?
C29 N6 C28 111.7(5) . . ?
C29 N6 Mo1 126.7(4) . . ?
C28 N6 Mo1 120.0(4) . . ?
N1 C1 P1 108.7(2) . . ?
N1 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 P1 107.1(2) . . ?
N2 C2 H2A 110.3 . . ?
P1 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
P1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N3 C3 P1 110.7(3) . . ?
N3 C3 H3A 109.5 . . ?
P1 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C9 123.1(3) . . ?
N1 C4 C5 120.7(3) . . ?
C9 C4 C5 116.2(3) . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 C10 119.7(4) . . ?
C7 C6 C10 117.9(4) . . ?
C8 C7 C6 117.1(4) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 C11 119.9(4) . . ?
C9 C8 C11 118.2(4) . . ?
C8 C9 C4 121.6(4) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
F3 C10 F2 106.4(3) . . ?
F3 C10 F1 105.1(3) . . ?
F2 C10 F1 105.9(4) . . ?
F3 C10 C6 113.1(4) . . ?
F2 C10 C6 112.2(3) . . ?
F1 C10 C6 113.6(3) . . ?
F5 C11 F6 107.0(4) . . ?
F5 C11 F4 106.1(4) . . ?
F6 C11 F4 105.0(4) . . ?
F5 C11 C8 114.0(4) . . ?
F6 C11 C8 113.1(3) . . ?
F4 C11 C8 110.9(4) . . ?
N2 C12 C13 122.9(3) . . ?
N2 C12 C17 120.7(3) . . ?
C13 C12 C17 116.4(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 C18 119.3(3) . . ?
C15 C14 C18 118.4(3) . . ?
C16 C15 C14 117.1(3) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 C19 117.8(3) . . ?
C15 C16 C19 120.1(3) . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
F9A C18 F8A 115.5(12) . . ?
F8 C18 F9 109.5(8) . . ?
F8 C18 F7 102.7(7) . . ?
F9 C18 F7 102.4(7) . . ?
F9A C18 F7A 103.3(10) . . ?
F8A C18 F7A 97.2(11) . . ?
F9A C18 C14 114.2(6) . . ?
F8 C18 C14 114.9(6) . . ?
F8A C18 C14 115.7(8) . . ?
F9 C18 C14 115.6(4) . . ?
F7 C18 C14 110.3(5) . . ?
F7A C18 C14 108.2(5) . . ?
F28 C19 F10 108.6(4) . . ?
F28 C19 F11 102.8(4) . . ?
F10 C19 F11 105.2(4) . . ?
F28 C19 C16 113.2(3) . . ?
F10 C19 C16 113.9(3) . . ?
F11 C19 C16 112.2(3) . . ?
N3 C20 C21 122.2(3) . . ?
N3 C20 C25 119.6(3) . . ?
C21 C20 C25 118.1(3) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 C26 118.7(4) . . ?
C23 C22 C26 119.9(4) . . ?
C24 C23 C22 117.8(4) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C25 C24 C23 122.2(4) . . ?
C25 C24 C27 118.5(4) . . ?
C23 C24 C27 119.3(4) . . ?
C24 C25 C20 119.9(4) . . ?
C24 C25 H25 120 . . ?
C20 C25 H25 120 . . ?
F14 C26 F13 107.2(4) . . ?
F14 C26 F15 105.1(4) . . ?
F13 C26 F15 104.7(4) . . ?
F14 C26 C22 112.7(4) . . ?
F13 C26 C22 113.3(3) . . ?
F15 C26 C22 113.2(4) . . ?
F18 C27 F16 112.6(5) . . ?
F18 C27 F17 101.6(4) . . ?
F16 C27 F17 99.7(4) . . ?
F18 C27 C24 114.7(4) . . ?
F16 C27 C24 114.4(4) . . ?
F17 C27 C24 111.9(4) . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 115(3) . . ?
C37 C32 C38 125(2) . . ?
C33 C32 C38 119.5(18) . . ?
C34 C33 C32 119.6(18) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 122.3(18) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 120(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 116.0(16) . . ?
C37 C36 H36 122 . . ?
C35 C36 H36 122 . . ?
C32 C37 C36 126(3) . . ?
C32 C37 H37 116.8 . . ?
C36 C37 H37 116.8 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?


# END of CIF
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1058904'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_date             2012-04-16T16:51:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C54 H66 Mo N4 P V), 3(C7 H8)'
_chemical_formula_sum            'C129 H156 Mo2 N8 P2 V2'
_chemical_formula_weight         2174.32

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.151(3)
_cell_length_b                   40.821(7)
_cell_length_c                   17.845(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.871(2)
_cell_angle_gamma                90
_cell_volume                     11591(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9765
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.18

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4584
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_absorpt_correction_T_min  0.8775
_exptl_absorpt_correction_T_max  0.9159

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_number            129151
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             26282
_reflns_number_gt                20682
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0463P)²+12.7295P] 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_number_reflns         26282
_refine_ls_number_parameters     1285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.235071(14) 0.015093(5) 0.357454(13) 0.02285(6) Uani 1 1 d . . .
Mo2 Mo 0.100617(13) 0.262717(5) 0.111351(12) 0.02135(6) Uani 1 1 d . . .
V1 V 0.30633(3) -0.051780(10) 0.24274(2) 0.02136(9) Uani 1 1 d . . .
V2 V 0.23529(3) 0.196501(10) 0.21168(2) 0.02103(9) Uani 1 1 d . . .
N1 N 0.19559(14) -0.00026(6) 0.44891(13) 0.0277(5) Uani 1 1 d . . .
N2 N 0.14558(14) 0.04102(5) 0.29763(13) 0.0268(5) Uani 1 1 d . . .
N3 N 0.32613(14) 0.04535(5) 0.39080(13) 0.0283(5) Uani 1 1 d . . .
N4 N 0.26880(13) -0.01606(5) 0.30765(12) 0.0241(5) Uani 1 1 d . . .
N5 N 0.05297(13) 0.29094(5) 0.18124(13) 0.0251(5) Uani 1 1 d . . .
N6 N 0.00647(13) 0.24437(5) 0.04225(13) 0.0260(5) Uani 1 1 d . . .
N7 N 0.16136(14) 0.29060(5) 0.05021(12) 0.0270(5) Uani 1 1 d . . .
N8 N 0.16230(13) 0.23264(5) 0.15685(12) 0.0223(4) Uani 1 1 d . . .
P1 P 0.18276(5) 0.070142(19) 0.44615(4) 0.03374(17) Uani 1 1 d . . .
P2 P -0.00768(5) 0.314477(18) 0.03001(4) 0.03122(16) Uani 1 1 d . . .
C1 C 0.18198(19) 0.02936(7) 0.49234(16) 0.0331(6) Uani 1 1 d . . .
H1A H 0.2256 0.0297 0.5386 0.04 Uiso 1 1 calc R . .
H1B H 0.1271 0.0269 0.5093 0.04 Uiso 1 1 calc R . .
C2 C 0.11643(18) 0.06406(7) 0.35138(17) 0.0337(6) Uani 1 1 d . . .
H2A H 0.0604 0.0566 0.3597 0.04 Uiso 1 1 calc R . .
H2B H 0.1086 0.0857 0.3262 0.04 Uiso 1 1 calc R . .
C3 C 0.29029(19) 0.07391(7) 0.42362(17) 0.0349(7) Uani 1 1 d . . .
H3A H 0.2902 0.0924 0.3878 0.042 Uiso 1 1 calc R . .
H3B H 0.3286 0.0799 0.4711 0.042 Uiso 1 1 calc R . .
C4 C 0.18615(16) -0.03065(7) 0.48516(15) 0.0275(6) Uani 1 1 d . . .
C5 C 0.17479(17) -0.05914(7) 0.44244(16) 0.0297(6) Uani 1 1 d . . .
H5 H 0.1713 -0.058 0.3888 0.036 Uiso 1 1 calc R . .
C6 C 0.16840(18) -0.08945(7) 0.47713(18) 0.0340(6) Uani 1 1 d . . .
C7 C 0.17315(18) -0.09052(8) 0.55529(18) 0.0370(7) Uani 1 1 d . . .
H7 H 0.1708 -0.1111 0.5795 0.044 Uiso 1 1 calc R . .
C8 C 0.18122(19) -0.06251(8) 0.59897(17) 0.0382(7) Uani 1 1 d . . .
C9 C 0.18717(18) -0.03236(8) 0.56347(17) 0.0352(7) Uani 1 1 d . . .
H9 H 0.192 -0.0128 0.5928 0.042 Uiso 1 1 calc R . .
C10 C 0.1563(2) -0.12020(8) 0.4303(2) 0.0515(9) Uani 1 1 d . . .
H10A H 0.1487 -0.1388 0.4631 0.077 Uiso 1 1 calc R . .
H10B H 0.2059 -0.1239 0.4065 0.077 Uiso 1 1 calc R . .
H10C H 0.1065 -0.1179 0.3907 0.077 Uiso 1 1 calc R . .
C11 C 0.1862(3) -0.06426(10) 0.6840(2) 0.0612(11) Uani 1 1 d . . .
H11A H 0.172 -0.0865 0.6984 0.092 Uiso 1 1 calc R . .
H11B H 0.1464 -0.0486 0.6997 0.092 Uiso 1 1 calc R . .
H11C H 0.2433 -0.0588 0.7092 0.092 Uiso 1 1 calc R . .
C12 C 0.10335(17) 0.04313(6) 0.22096(16) 0.0281(6) Uani 1 1 d . . .
C13 C 0.14274(17) 0.03293(6) 0.16226(16) 0.0284(6) Uani 1 1 d . . .
H13 H 0.1987 0.0249 0.1733 0.034 Uiso 1 1 calc R . .
C14 C 0.10163(18) 0.03428(7) 0.08721(17) 0.0345(6) Uani 1 1 d . . .
C15 C 0.0205(2) 0.04666(9) 0.07234(18) 0.0441(8) Uani 1 1 d . . .
H15 H -0.0083 0.0476 0.0213 0.053 Uiso 1 1 calc R . .
C16 C -0.0190(2) 0.05753(10) 0.1294(2) 0.0531(9) Uani 1 1 d . . .
C17 C 0.02220(19) 0.05581(8) 0.20412(19) 0.0423(8) Uani 1 1 d . . .
H17 H -0.005 0.0633 0.2441 0.051 Uiso 1 1 calc R . .
C18 C 0.1438(2) 0.02303(9) 0.02354(18) 0.0466(8) Uani 1 1 d . . .
H18A H 0.1092 0.0062 -0.006 0.07 Uiso 1 1 calc R . .
H18B H 0.199 0.0138 0.0443 0.07 Uiso 1 1 calc R . .
H18C H 0.1507 0.0416 -0.0095 0.07 Uiso 1 1 calc R . .
C19 C -0.1072(3) 0.07169(16) 0.1122(3) 0.096(2) Uani 1 1 d . . .
H19A H -0.1054 0.0932 0.0882 0.144 Uiso 1 1 calc R . .
H19B H -0.1295 0.074 0.1596 0.144 Uiso 1 1 calc R . .
H19C H -0.1435 0.057 0.0776 0.144 Uiso 1 1 calc R . .
C20 C 0.41392(17) 0.04653(7) 0.38878(15) 0.0283(6) Uani 1 1 d . . .
C21 C 0.46015(17) 0.01773(7) 0.39643(16) 0.0306(6) Uani 1 1 d . . .
H21 H 0.433 -0.0025 0.4029 0.037 Uiso 1 1 calc R . .
C22 C 0.54556(18) 0.01812(7) 0.39469(16) 0.0333(6) Uani 1 1 d . . .
C23 C 0.58399(18) 0.04805(8) 0.38540(17) 0.0370(7) Uani 1 1 d . . .
H23 H 0.6425 0.0485 0.3839 0.044 Uiso 1 1 calc R . .
C24 C 0.53909(18) 0.07714(8) 0.37835(17) 0.0362(7) Uani 1 1 d . . .
C25 C 0.45366(18) 0.07620(7) 0.38013(16) 0.0338(6) Uani 1 1 d . . .
H25 H 0.422 0.0959 0.3754 0.041 Uiso 1 1 calc R . .
C26 C 0.5959(2) -0.01293(8) 0.4047(2) 0.0475(8) Uani 1 1 d . . .
H26A H 0.6278 -0.0139 0.4566 0.071 Uiso 1 1 calc R . .
H26B H 0.6347 -0.0134 0.3682 0.071 Uiso 1 1 calc R . .
H26C H 0.5579 -0.0318 0.396 0.071 Uiso 1 1 calc R . .
C27 C 0.5831(2) 0.10923(9) 0.3695(2) 0.0531(9) Uani 1 1 d . . .
H27A H 0.5931 0.1114 0.3171 0.08 Uiso 1 1 calc R . .
H27B H 0.637 0.1097 0.4045 0.08 Uiso 1 1 calc R . .
H27C H 0.5479 0.1274 0.3813 0.08 Uiso 1 1 calc R . .
C28 C 0.42676(16) -0.06953(6) 0.29170(15) 0.0246(5) Uani 1 1 d . . .
C29 C 0.49715(17) -0.07442(7) 0.25446(16) 0.0282(6) Uani 1 1 d . . .
C30 C 0.56806(17) -0.09111(7) 0.29100(17) 0.0309(6) Uani 1 1 d . . .
H30 H 0.6134 -0.0945 0.2643 0.037 Uiso 1 1 calc R . .
C31 C 0.57510(16) -0.10291(6) 0.36431(16) 0.0282(6) Uani 1 1 d . . .
C32 C 0.50872(16) -0.09708(6) 0.40224(15) 0.0273(6) Uani 1 1 d . . .
H32 H 0.5128 -0.104 0.4535 0.033 Uiso 1 1 calc R . .
C33 C 0.43582(16) -0.08115(6) 0.36674(15) 0.0248(5) Uani 1 1 d . . .
C34 C 0.5004(2) -0.06163(8) 0.17561(18) 0.0419(8) Uani 1 1 d . . .
H34A H 0.553 -0.0687 0.16 0.063 Uiso 1 1 calc R . .
H34B H 0.4979 -0.0376 0.1758 0.063 Uiso 1 1 calc R . .
H34C H 0.4526 -0.0703 0.1398 0.063 Uiso 1 1 calc R . .
C35 C 0.65315(18) -0.12102(7) 0.40066(18) 0.0369(7) Uani 1 1 d . . .
H35A H 0.6648 -0.1388 0.367 0.055 Uiso 1 1 calc R . .
H35B H 0.6445 -0.1302 0.4494 0.055 Uiso 1 1 calc R . .
H35C H 0.7008 -0.1058 0.4092 0.055 Uiso 1 1 calc R . .
C36 C 0.36538(17) -0.07693(7) 0.41190(16) 0.0327(6) Uani 1 1 d . . .
H36A H 0.369 -0.0551 0.4352 0.049 Uiso 1 1 calc R . .
H36B H 0.3703 -0.0936 0.4518 0.049 Uiso 1 1 calc R . .
H36C H 0.3112 -0.0793 0.378 0.049 Uiso 1 1 calc R . .
C37 C 0.21005(16) -0.08771(6) 0.23498(15) 0.0253(5) Uani 1 1 d . . .
C38 C 0.21895(17) -0.12179(7) 0.24785(15) 0.0283(6) Uani 1 1 d . . .
C39 C 0.14921(19) -0.14212(7) 0.24339(17) 0.0345(6) Uani 1 1 d . . .
H39 H 0.1576 -0.165 0.2516 0.041 Uiso 1 1 calc R . .
C40 C 0.06813(18) -0.13018(7) 0.22745(18) 0.0370(7) Uani 1 1 d . . .
C41 C 0.05789(18) -0.09708(7) 0.21224(18) 0.0348(7) Uani 1 1 d . . .
H41 H 0.0027 -0.0883 0.2001 0.042 Uiso 1 1 calc R . .
C42 C 0.12638(17) -0.07633(7) 0.21431(16) 0.0290(6) Uani 1 1 d . . .
C43 C 0.30406(19) -0.13796(7) 0.2666(2) 0.0408(7) Uani 1 1 d . . .
H43A H 0.3242 -0.1367 0.3216 0.061 Uiso 1 1 calc R . .
H43B H 0.3438 -0.1267 0.2397 0.061 Uiso 1 1 calc R . .
H43C H 0.2994 -0.161 0.2508 0.061 Uiso 1 1 calc R . .
C44 C -0.0073(2) -0.15223(9) 0.2270(3) 0.0609(11) Uani 1 1 d . . .
H44A H -0.0281 -0.1596 0.175 0.091 Uiso 1 1 calc R . .
H44B H -0.0517 -0.1401 0.2461 0.091 Uiso 1 1 calc R . .
H44C H 0.0091 -0.1712 0.2597 0.091 Uiso 1 1 calc R . .
C45 C 0.10852(18) -0.04123(7) 0.19061(19) 0.0392(7) Uani 1 1 d . . .
H45A H 0.0548 -0.04 0.1555 0.059 Uiso 1 1 calc R . .
H45B H 0.1536 -0.033 0.1652 0.059 Uiso 1 1 calc R . .
H45C H 0.1055 -0.0279 0.2357 0.059 Uiso 1 1 calc R . .
C46 C 0.31746(16) -0.03101(7) 0.13789(15) 0.0268(6) Uani 1 1 d . . .
C47 C 0.29888(17) -0.04889(7) 0.06966(16) 0.0301(6) Uani 1 1 d . . .
C48 C 0.32045(19) -0.03712(8) 0.00261(17) 0.0350(7) Uani 1 1 d . . .
H48 H 0.3065 -0.0498 -0.0425 0.042 Uiso 1 1 calc R . .
C49 C 0.36176(19) -0.00748(8) -0.00069(17) 0.0362(7) Uani 1 1 d . . .
C50 C 0.38060(18) 0.01033(7) 0.06623(17) 0.0336(6) Uani 1 1 d . . .
H50 H 0.4088 0.0307 0.0657 0.04 Uiso 1 1 calc R . .
C51 C 0.35953(16) -0.00078(7) 0.13384(16) 0.0280(6) Uani 1 1 d . . .
C52 C 0.2590(2) -0.08258(8) 0.06717(18) 0.0452(8) Uani 1 1 d . . .
H52A H 0.2001 -0.0805 0.0735 0.068 Uiso 1 1 calc R . .
H52B H 0.2893 -0.0961 0.1083 0.068 Uiso 1 1 calc R . .
H52C H 0.2617 -0.0929 0.0181 0.068 Uiso 1 1 calc R . .
C53 C 0.3881(3) 0.00442(9) -0.0730(2) 0.0540(9) Uani 1 1 d . . .
H53A H 0.3905 -0.0142 -0.1074 0.081 Uiso 1 1 calc R . .
H53B H 0.4437 0.0146 -0.0611 0.081 Uiso 1 1 calc R . .
H53C H 0.3473 0.0205 -0.0977 0.081 Uiso 1 1 calc R . .
C54 C 0.3893(2) 0.01951(8) 0.20439(17) 0.0377(7) Uani 1 1 d . . .
H54A H 0.431 0.0355 0.1937 0.057 Uiso 1 1 calc R . .
H54B H 0.4148 0.0051 0.2459 0.057 Uiso 1 1 calc R . .
H54C H 0.3414 0.031 0.2192 0.057 Uiso 1 1 calc R . .
C55 C 0.00939(17) 0.31770(7) 0.13500(16) 0.0301(6) Uani 1 1 d . . .
H55A H 0.0414 0.3381 0.1493 0.036 Uiso 1 1 calc R . .
H55B H -0.0463 0.3205 0.1502 0.036 Uiso 1 1 calc R . .
C56 C -0.04807(17) 0.27208(7) 0.01181(17) 0.0316(6) Uani 1 1 d . . .
H56A H -0.1009 0.2703 0.0326 0.038 Uiso 1 1 calc R . .
H56B H -0.0628 0.2692 -0.044 0.038 Uiso 1 1 calc R . .
C57 C 0.09907(18) 0.31237(7) 0.00585(17) 0.0353(7) Uani 1 1 d . . .
H57A H 0.0932 0.3058 -0.0482 0.042 Uiso 1 1 calc R . .
H57B H 0.1226 0.3348 0.0098 0.042 Uiso 1 1 calc R . .
C58 C 0.05164(15) 0.29269(6) 0.25987(16) 0.0261(6) Uani 1 1 d . . .
C59 C 0.07191(16) 0.26518(6) 0.30555(16) 0.0266(6) Uani 1 1 d . . .
H59 H 0.0845 0.2451 0.2829 0.032 Uiso 1 1 calc R . .
C60 C 0.07407(17) 0.26657(7) 0.38318(17) 0.0315(6) Uani 1 1 d . . .
C61 C 0.05211(18) 0.29564(8) 0.41519(18) 0.0368(7) Uani 1 1 d . . .
H61 H 0.0522 0.2966 0.4684 0.044 Uiso 1 1 calc R . .
C62 C 0.03010(18) 0.32326(7) 0.37101(18) 0.0359(7) Uani 1 1 d . . .
C63 C 0.02972(17) 0.32173(7) 0.29382(17) 0.0306(6) Uani 1 1 d . . .
H63 H 0.0145 0.3405 0.2632 0.037 Uiso 1 1 calc R . .
C64 C 0.1022(2) 0.23730(8) 0.43173(18) 0.0419(7) Uani 1 1 d . . .
H64A H 0.1633 0.2348 0.4364 0.063 Uiso 1 1 calc R . .
H64B H 0.0743 0.2176 0.4082 0.063 Uiso 1 1 calc R . .
H64C H 0.0876 0.2404 0.4823 0.063 Uiso 1 1 calc R . .
C65 C 0.0094(3) 0.35495(9) 0.4071(2) 0.0544(9) Uani 1 1 d . . .
H65A H 0.0616 0.3661 0.4295 0.082 Uiso 1 1 calc R . .
H65B H -0.0238 0.3503 0.447 0.082 Uiso 1 1 calc R . .
H65C H -0.023 0.3691 0.3684 0.082 Uiso 1 1 calc R . .
C66 C -0.02368(16) 0.21270(6) 0.01798(14) 0.0257(5) Uani 1 1 d . . .
C67 C 0.03283(18) 0.18782(7) 0.01131(15) 0.0301(6) Uani 1 1 d . . .
H67 H 0.0915 0.192 0.0232 0.036 Uiso 1 1 calc R . .
C68 C 0.00409(19) 0.15671(7) -0.01279(17) 0.0358(7) Uani 1 1 d . . .
C69 C -0.08175(19) 0.15145(7) -0.03180(17) 0.0359(7) Uani 1 1 d . . .
H69 H -0.1015 0.1305 -0.0497 0.043 Uiso 1 1 calc R . .
C70 C -0.13960(18) 0.17595(7) -0.02546(16) 0.0319(6) Uani 1 1 d . . .
C71 C -0.10964(17) 0.20664(7) -0.00060(15) 0.0287(6) Uani 1 1 d . . .
H71 H -0.1483 0.2238 0.0038 0.034 Uiso 1 1 calc R . .
C72 C 0.0661(2) 0.12940(8) -0.0177(2) 0.0542(10) Uani 1 1 d . . .
H72A H 0.0805 0.1187 0.032 0.081 Uiso 1 1 calc R . .
H72B H 0.117 0.1385 -0.0327 0.081 Uiso 1 1 calc R . .
H72C H 0.0408 0.1133 -0.0557 0.081 Uiso 1 1 calc R . .
C73 C -0.23263(19) 0.16985(8) -0.04546(19) 0.0413(7) Uani 1 1 d . . .
H73A H -0.2506 0.1558 -0.0066 0.062 Uiso 1 1 calc R . .
H73B H -0.2452 0.159 -0.0951 0.062 Uiso 1 1 calc R . .
H73C H -0.2627 0.1908 -0.0477 0.062 Uiso 1 1 calc R . .
C74 C 0.24297(17) 0.29139(6) 0.03086(15) 0.0269(6) Uani 1 1 d . . .
C75 C 0.31236(17) 0.28376(7) 0.08522(16) 0.0290(6) Uani 1 1 d . . .
H75 H 0.3054 0.2793 0.136 0.035 Uiso 1 1 calc R . .
C76 C 0.39213(18) 0.28264(7) 0.06574(17) 0.0345(6) Uani 1 1 d . . .
C77 C 0.4010(2) 0.29002(8) -0.00813(18) 0.0407(7) Uani 1 1 d . . .
H77 H 0.4554 0.2894 -0.0217 0.049 Uiso 1 1 calc R . .
C78 C 0.3329(2) 0.29826(8) -0.06262(18) 0.0427(8) Uani 1 1 d . . .
C79 C 0.25419(19) 0.29914(7) -0.04262(17) 0.0364(7) Uani 1 1 d . . .
H79 H 0.207 0.3051 -0.0795 0.044 Uiso 1 1 calc R . .
C80 C 0.4666(2) 0.27256(10) 0.1236(2) 0.0534(9) Uani 1 1 d . . .
H80A H 0.4775 0.2492 0.118 0.08 Uiso 1 1 calc R . .
H80B H 0.4549 0.2768 0.1748 0.08 Uiso 1 1 calc R . .
H80C H 0.516 0.2852 0.1157 0.08 Uiso 1 1 calc R . .
C81 C 0.3433(3) 0.30570(12) -0.1435(2) 0.0681(12) Uani 1 1 d . . .
H81A H 0.3062 0.2914 -0.1785 0.102 Uiso 1 1 calc R . .
H81B H 0.4018 0.3019 -0.1492 0.102 Uiso 1 1 calc R . .
H81C H 0.3285 0.3286 -0.1552 0.102 Uiso 1 1 calc R . .
C82 C 0.25321(16) 0.16029(6) 0.13283(15) 0.0266(6) Uani 1 1 d . . .
C83 C 0.25197(17) 0.12612(7) 0.14503(16) 0.0287(6) Uani 1 1 d . . .
C84 C 0.27151(18) 0.10419(7) 0.09081(17) 0.0337(6) Uani 1 1 d . . .
H84 H 0.2695 0.0813 0.1004 0.04 Uiso 1 1 calc R . .
C85 C 0.2937(2) 0.11480(7) 0.02344(18) 0.0376(7) Uani 1 1 d . . .
C86 C 0.2983(2) 0.14829(7) 0.01209(17) 0.0377(7) Uani 1 1 d . . .
H86 H 0.3154 0.1561 -0.033 0.045 Uiso 1 1 calc R . .
C87 C 0.27865(17) 0.17066(7) 0.06460(16) 0.0308(6) Uani 1 1 d . . .
C88 C 0.2320(2) 0.11176(7) 0.21774(18) 0.0403(7) Uani 1 1 d . . .
H88A H 0.1712 0.1127 0.2169 0.061 Uiso 1 1 calc R . .
H88B H 0.2609 0.1244 0.2612 0.061 Uiso 1 1 calc R . .
H88C H 0.2509 0.0889 0.2224 0.061 Uiso 1 1 calc R . .
C89 C 0.3133(3) 0.09093(9) -0.0357(2) 0.0594(10) Uani 1 1 d . . .
H89A H 0.2988 0.0687 -0.0219 0.089 Uiso 1 1 calc R . .
H89B H 0.3734 0.0919 -0.0383 0.089 Uiso 1 1 calc R . .
H89C H 0.2805 0.0966 -0.0854 0.089 Uiso 1 1 calc R . .
C90 C 0.2893(2) 0.20656(7) 0.04847(18) 0.0410(7) Uani 1 1 d . . .
H90A H 0.3314 0.2092 0.0153 0.062 Uiso 1 1 calc R . .
H90B H 0.3079 0.2182 0.0964 0.062 Uiso 1 1 calc R . .
H90C H 0.2355 0.2156 0.0232 0.062 Uiso 1 1 calc R . .
C91 C 0.17073(16) 0.17726(6) 0.29513(15) 0.0248(5) Uani 1 1 d . . .
C92 C 0.08657(16) 0.16736(7) 0.27235(16) 0.0278(6) Uani 1 1 d . . .
C93 C 0.04121(17) 0.15286(7) 0.32302(18) 0.0326(6) Uani 1 1 d . . .
H93 H -0.0153 0.1465 0.3053 0.039 Uiso 1 1 calc R . .
C94 C 0.07587(18) 0.14740(7) 0.39853(17) 0.0317(6) Uani 1 1 d . . .
C95 C 0.15913(18) 0.15607(7) 0.42096(16) 0.0297(6) Uani 1 1 d . . .
H95 H 0.1853 0.1519 0.4719 0.036 Uiso 1 1 calc R . .
C96 C 0.20593(16) 0.17068(6) 0.37172(15) 0.0270(6) Uani 1 1 d . . .
C97 C 0.04394(19) 0.17124(8) 0.19090(18) 0.0417(8) Uani 1 1 d . . .
H97A H -0.0016 0.1552 0.1794 0.063 Uiso 1 1 calc R . .
H97B H 0.0849 0.1677 0.1571 0.063 Uiso 1 1 calc R . .
H97C H 0.0207 0.1934 0.1832 0.063 Uiso 1 1 calc R . .
C98 C 0.0252(2) 0.13303(8) 0.4540(2) 0.0472(8) Uani 1 1 d . . .
H98A H 0.0618 0.1294 0.5031 0.071 Uiso 1 1 calc R . .
H98B H 0.0009 0.1121 0.4343 0.071 Uiso 1 1 calc R . .
H98C H -0.02 0.1482 0.4607 0.071 Uiso 1 1 calc R . .
C99 C 0.29621(19) 0.17889(9) 0.40386(17) 0.0442(8) Uani 1 1 d . . .
H99A H 0.3082 0.173 0.4579 0.066 Uiso 1 1 calc R . .
H99B H 0.3055 0.2024 0.3983 0.066 Uiso 1 1 calc R . .
H99C H 0.3336 0.1666 0.3763 0.066 Uiso 1 1 calc R . .
C100 C 0.35392(16) 0.21584(7) 0.25924(15) 0.0261(6) Uani 1 1 d . . .
C101 C 0.43165(17) 0.19929(7) 0.26070(16) 0.0318(6) Uani 1 1 d . . .
C102 C 0.50736(17) 0.21436(7) 0.29007(17) 0.0335(6) Uani 1 1 d . . .
H102 H 0.5582 0.2027 0.2898 0.04 Uiso 1 1 calc R . .
C103 C 0.51154(17) 0.24580(8) 0.31975(16) 0.0325(6) Uani 1 1 d . . .
C104 C 0.43600(17) 0.26167(7) 0.32209(15) 0.0301(6) Uani 1 1 d . . .
H104 H 0.4368 0.2829 0.3441 0.036 Uiso 1 1 calc R . .
C105 C 0.35887(16) 0.24724(7) 0.29287(14) 0.0254(5) Uani 1 1 d . . .
C106 C 0.4354(2) 0.16428(8) 0.2333(2) 0.0524(9) Uani 1 1 d . . .
H10D H 0.4124 0.1632 0.1789 0.079 Uiso 1 1 calc R . .
H10E H 0.4023 0.1502 0.2614 0.079 Uiso 1 1 calc R . .
H10F H 0.4939 0.1568 0.2419 0.079 Uiso 1 1 calc R . .
C107 C 0.59464(19) 0.26209(9) 0.3491(2) 0.0468(8) Uani 1 1 d . . .
H10G H 0.5862 0.2858 0.3531 0.07 Uiso 1 1 calc R . .
H10H H 0.6338 0.2579 0.3138 0.07 Uiso 1 1 calc R . .
H10I H 0.6179 0.2532 0.3993 0.07 Uiso 1 1 calc R . .
C108 C 0.28035(17) 0.26550(7) 0.30236(16) 0.0323(6) Uani 1 1 d . . .
H10J H 0.2942 0.2823 0.3418 0.048 Uiso 1 1 calc R . .
H10K H 0.2395 0.2501 0.3173 0.048 Uiso 1 1 calc R . .
H10L H 0.2562 0.276 0.2541 0.048 Uiso 1 1 calc R . .
C109 C 0.5445(4) 0.10349(16) 0.1090(3) 0.1035(18) Uani 1 1 d . . .
H10M H 0.5498 0.0923 0.0615 0.155 Uiso 1 1 calc R . .
H10N H 0.4893 0.114 0.1037 0.155 Uiso 1 1 calc R . .
H10O H 0.5504 0.0875 0.1506 0.155 Uiso 1 1 calc R . .
C110 C 0.6112(4) 0.12867(13) 0.1261(2) 0.0787(14) Uani 1 1 d . . .
C111 C 0.6934(4) 0.12007(13) 0.1489(3) 0.0823(15) Uani 1 1 d . . .
H111 H 0.7079 0.0975 0.1532 0.099 Uiso 1 1 calc R . .
C112 C 0.7559(5) 0.14325(17) 0.1658(3) 0.109(2) Uani 1 1 d . . .
H112 H 0.8124 0.1366 0.1825 0.131 Uiso 1 1 calc R . .
C113 C 0.7365(6) 0.17577(18) 0.1587(3) 0.116(2) Uani 1 1 d . . .
H113 H 0.7798 0.1917 0.1699 0.14 Uiso 1 1 calc R . .
C114 C 0.6573(6) 0.18527(16) 0.1360(3) 0.107(2) Uani 1 1 d . . .
H114 H 0.6446 0.208 0.1315 0.128 Uiso 1 1 calc R . .
C115 C 0.5931(4) 0.16257(16) 0.1190(3) 0.0954(18) Uani 1 1 d . . .
H115 H 0.537 0.1698 0.1025 0.115 Uiso 1 1 calc R . .
C116 C 0.2827(5) 0.1782(3) 0.8185(5) 0.237(7) Uani 1 1 d . . .
H11D H 0.3274 0.1617 0.8212 0.355 Uiso 1 1 calc R . .
H11E H 0.2293 0.1673 0.8216 0.355 Uiso 1 1 calc R . .
H11F H 0.2965 0.1936 0.861 0.355 Uiso 1 1 calc R . .
C117 C 0.2752(4) 0.19593(18) 0.7469(3) 0.101(2) Uani 1 1 d . . .
C118 C 0.3319(3) 0.22072(18) 0.7367(3) 0.0968(19) Uani 1 1 d . . .
H118 H 0.3762 0.2262 0.777 0.116 Uiso 1 1 calc R . .
C119 C 0.3240(3) 0.23658(14) 0.6712(4) 0.0899(16) Uani 1 1 d . . .
H119 H 0.3625 0.2535 0.6649 0.108 Uiso 1 1 calc R . .
C120 C 0.2613(3) 0.22883(14) 0.6130(3) 0.0815(14) Uani 1 1 d . . .
H120 H 0.2564 0.2407 0.5667 0.098 Uiso 1 1 calc R . .
C121 C 0.2057(3) 0.20471(12) 0.6190(3) 0.0692(12) Uani 1 1 d . . .
H121 H 0.1628 0.1995 0.5773 0.083 Uiso 1 1 calc R . .
C122 C 0.2116(3) 0.18804(14) 0.6849(3) 0.0870(16) Uani 1 1 d . . .
H122 H 0.1729 0.171 0.6897 0.104 Uiso 1 1 calc R . .
C123 C 0.0168(7) 0.0094(3) 0.6398(6) 0.104(3) Uiso 0.574(4) 1 d P A 1
H12A H 0.0519 -0.0083 0.6251 0.156 Uiso 0.574(4) 1 calc PR A 1
H12B H -0.0208 0.0174 0.5946 0.156 Uiso 0.574(4) 1 calc PR A 1
H12C H -0.0166 0.0011 0.6766 0.156 Uiso 0.574(4) 1 calc PR A 1
C124 C 0.0710(4) 0.03634(13) 0.6743(3) 0.0742(19) Uiso 0.574(4) 1 d PG A 1
C125 C 0.1284(5) 0.03134(15) 0.7408(4) 0.110(3) Uiso 0.574(4) 1 d PG A 1
H125 H 0.1279 0.0114 0.768 0.132 Uiso 0.574(4) 1 calc PR A 1
C126 C 0.1866(4) 0.05556(19) 0.7674(3) 0.114(3) Uiso 0.574(4) 1 d PG A 1
H126 H 0.2258 0.0521 0.8129 0.137 Uiso 0.574(4) 1 calc PR A 1
C127 C 0.1873(4) 0.08478(16) 0.7276(4) 0.115(3) Uiso 0.574(4) 1 d PG A 1
H127 H 0.227 0.1013 0.7458 0.138 Uiso 0.574(4) 1 calc PR A 1
C128 C 0.1299(4) 0.08979(13) 0.6611(4) 0.098(2) Uiso 0.574(4) 1 d PG A 1
H128 H 0.1304 0.1098 0.6339 0.117 Uiso 0.574(4) 1 calc PR A 1
C129 C 0.0717(4) 0.06557(15) 0.6345(3) 0.0660(15) Uiso 0.574(4) 1 d PG A 1
H129 H 0.0325 0.069 0.589 0.079 Uiso 0.574(4) 1 calc PR A 1
C130 C 0.1908(9) 0.0192(3) 0.8055(8) 0.104(3) Uiso 0.426(4) 1 d P A 2
H13A H 0.242 0.0088 0.7944 0.156 Uiso 0.426(4) 1 calc PR A 2
H13B H 0.1543 0.0026 0.8225 0.156 Uiso 0.426(4) 1 calc PR A 2
H13C H 0.2058 0.0356 0.8457 0.156 Uiso 0.426(4) 1 calc PR A 2
C131 C 0.1457(5) 0.0354(2) 0.7358(4) 0.0742(19) Uiso 0.426(4) 1 d PG A 2
C132 C 0.1698(5) 0.0640(2) 0.7031(6) 0.110(3) Uiso 0.426(4) 1 d PG A 2
H132 H 0.2217 0.0742 0.7233 0.132 Uiso 0.426(4) 1 calc PR A 2
C133 C 0.1178(7) 0.0777(2) 0.6408(6) 0.114(3) Uiso 0.426(4) 1 d PG A 2
H133 H 0.1343 0.0973 0.6184 0.137 Uiso 0.426(4) 1 calc PR A 2
C134 C 0.0418(6) 0.0628(2) 0.6112(5) 0.115(3) Uiso 0.426(4) 1 d PG A 2
H134 H 0.0063 0.0722 0.5687 0.138 Uiso 0.426(4) 1 calc PR A 2
C135 C 0.0178(5) 0.0343(2) 0.6440(5) 0.098(2) Uiso 0.426(4) 1 d PG A 2
H135 H -0.0342 0.0241 0.6238 0.117 Uiso 0.426(4) 1 calc PR A 2
C136 C 0.0697(5) 0.02056(18) 0.7063(4) 0.0660(15) Uiso 0.426(4) 1 d PG A 2
H136 H 0.0533 0.001 0.7286 0.079 Uiso 0.426(4) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N4 1.694(2) . ?
Mo1 N3 1.935(2) . ?
Mo1 N2 1.954(2) . ?
Mo1 N1 1.954(2) . ?
Mo1 P1 2.9541(8) . ?
Mo2 N8 1.697(2) . ?
Mo2 N6 1.937(2) . ?
Mo2 N5 1.951(2) . ?
Mo2 N7 1.953(2) . ?
Mo2 P2 2.9597(8) . ?
V1 N4 2.019(2) . ?
V1 C46 2.090(3) . ?
V1 C28 2.119(3) . ?
V1 C37 2.125(3) . ?
V2 N8 2.032(2) . ?
V2 C82 2.095(3) . ?
V2 C91 2.110(3) . ?
V2 C100 2.111(3) . ?
N1 C4 1.420(3) . ?
N1 C1 1.473(3) . ?
N2 C12 1.423(3) . ?
N2 C2 1.477(4) . ?
N3 C20 1.425(3) . ?
N3 C3 1.468(3) . ?
N5 C58 1.409(3) . ?
N5 C55 1.473(3) . ?
N6 C66 1.422(3) . ?
N6 C56 1.479(3) . ?
N7 C74 1.419(3) . ?
N7 C57 1.468(3) . ?
P1 C3 1.855(3) . ?
P1 C2 1.857(3) . ?
P1 C1 1.859(3) . ?
P2 C57 1.849(3) . ?
P2 C55 1.851(3) . ?
P2 C56 1.858(3) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.385(4) . ?
C4 C9 1.396(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.95 . ?
C6 C7 1.384(4) . ?
C6 C10 1.502(4) . ?
C7 C8 1.377(5) . ?
C7 H7 0.95 . ?
C8 C9 1.395(4) . ?
C8 C11 1.508(4) . ?
C9 H9 0.95 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.380(4) . ?
C12 C17 1.393(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.95 . ?
C14 C15 1.388(4) . ?
C14 C18 1.493(5) . ?
C15 C16 1.365(5) . ?
C15 H15 0.95 . ?
C16 C17 1.386(5) . ?
C16 C19 1.518(5) . ?
C17 H17 0.95 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.387(4) . ?
C20 C25 1.392(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.95 . ?
C22 C23 1.393(4) . ?
C22 C26 1.500(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.95 . ?
C24 C25 1.386(4) . ?
C24 C27 1.512(4) . ?
C25 H25 0.95 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C33 1.404(4) . ?
C28 C29 1.426(4) . ?
C29 C30 1.395(4) . ?
C29 C34 1.510(4) . ?
C30 C31 1.380(4) . ?
C30 H30 0.95 . ?
C31 C32 1.383(4) . ?
C31 C35 1.509(4) . ?
C32 C33 1.398(4) . ?
C32 H32 0.95 . ?
C33 C36 1.513(4) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.413(4) . ?
C37 C42 1.417(4) . ?
C38 C39 1.390(4) . ?
C38 C43 1.510(4) . ?
C39 C40 1.380(4) . ?
C39 H39 0.95 . ?
C40 C41 1.383(4) . ?
C40 C44 1.513(4) . ?
C41 C42 1.388(4) . ?
C41 H41 0.95 . ?
C42 C45 1.508(4) . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.407(4) . ?
C46 C51 1.417(4) . ?
C47 C48 1.388(4) . ?
C47 C52 1.516(4) . ?
C48 C49 1.388(4) . ?
C48 H48 0.95 . ?
C49 C50 1.387(4) . ?
C49 C53 1.508(4) . ?
C50 C51 1.385(4) . ?
C50 H50 0.95 . ?
C51 C54 1.515(4) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.394(4) . ?
C58 C63 1.404(4) . ?
C59 C60 1.381(4) . ?
C59 H59 0.95 . ?
C60 C61 1.389(4) . ?
C60 C64 1.500(4) . ?
C61 C62 1.387(4) . ?
C61 H61 0.95 . ?
C62 C63 1.378(4) . ?
C62 C65 1.508(4) . ?
C63 H63 0.95 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C67 1.384(4) . ?
C66 C71 1.393(4) . ?
C67 C68 1.394(4) . ?
C67 H67 0.95 . ?
C68 C69 1.386(4) . ?
C68 C72 1.511(4) . ?
C69 C70 1.386(4) . ?
C69 H69 0.95 . ?
C70 C71 1.388(4) . ?
C70 C73 1.504(4) . ?
C71 H71 0.95 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 C75 1.386(4) . ?
C74 C79 1.391(4) . ?
C75 C76 1.392(4) . ?
C75 H75 0.95 . ?
C76 C77 1.383(4) . ?
C76 C80 1.502(4) . ?
C77 C78 1.379(5) . ?
C77 H77 0.95 . ?
C78 C79 1.378(4) . ?
C78 C81 1.512(5) . ?
C79 H79 0.95 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 C83 1.412(4) . ?
C82 C87 1.415(4) . ?
C83 C84 1.393(4) . ?
C83 C88 1.508(4) . ?
C84 C85 1.382(4) . ?
C84 H84 0.95 . ?
C85 C86 1.386(4) . ?
C85 C89 1.510(4) . ?
C86 C87 1.384(4) . ?
C86 H86 0.95 . ?
C87 C90 1.509(4) . ?
C88 H88A 0.98 . ?
C88 H88B 0.98 . ?
C88 H88C 0.98 . ?
C89 H89A 0.98 . ?
C89 H89B 0.98 . ?
C89 H89C 0.98 . ?
C90 H90A 0.98 . ?
C90 H90B 0.98 . ?
C90 H90C 0.98 . ?
C91 C92 1.410(4) . ?
C91 C96 1.413(4) . ?
C92 C93 1.390(4) . ?
C92 C97 1.506(4) . ?
C93 C94 1.386(4) . ?
C93 H93 0.95 . ?
C94 C95 1.382(4) . ?
C94 C98 1.506(4) . ?
C95 C96 1.388(4) . ?
C95 H95 0.95 . ?
C96 C99 1.510(4) . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 0.98 . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 C105 1.412(4) . ?
C100 C101 1.422(4) . ?
C101 C102 1.389(4) . ?
C101 C106 1.515(4) . ?
C102 C103 1.386(4) . ?
C102 H102 0.95 . ?
C103 C104 1.388(4) . ?
C103 C107 1.509(4) . ?
C104 C105 1.396(4) . ?
C104 H104 0.95 . ?
C105 C108 1.505(4) . ?
C106 H10D 0.98 . ?
C106 H10E 0.98 . ?
C106 H10F 0.98 . ?
C107 H10G 0.98 . ?
C107 H10H 0.98 . ?
C107 H10I 0.98 . ?
C108 H10J 0.98 . ?
C108 H10K 0.98 . ?
C108 H10L 0.98 . ?
C109 C110 1.482(8) . ?
C109 H10M 0.98 . ?
C109 H10N 0.98 . ?
C109 H10O 0.98 . ?
C110 C111 1.366(7) . ?
C110 C115 1.416(7) . ?
C111 C112 1.378(8) . ?
C111 H111 0.95 . ?
C112 C113 1.365(9) . ?
C112 H112 0.95 . ?
C113 C114 1.332(9) . ?
C113 H113 0.95 . ?
C114 C115 1.385(9) . ?
C114 H114 0.95 . ?
C115 H115 0.95 . ?
C116 C117 1.456(8) . ?
C116 H11D 0.98 . ?
C116 H11E 0.98 . ?
C116 H11F 0.98 . ?
C117 C118 1.397(9) . ?
C117 C122 1.412(8) . ?
C118 C119 1.323(8) . ?
C118 H118 0.95 . ?
C119 C120 1.359(7) . ?
C119 H119 0.95 . ?
C120 C121 1.349(7) . ?
C120 H120 0.95 . ?
C121 C122 1.348(6) . ?
C121 H121 0.95 . ?
C122 H122 0.95 . ?
C123 C124 1.474(11) . ?
C123 H12A 0.98 . ?
C123 H12B 0.98 . ?
C123 H12C 0.98 . ?
C124 C125 1.39 . ?
C124 C129 1.39 . ?
C125 C126 1.39 . ?
C125 H125 0.95 . ?
C126 C127 1.39 . ?
C126 H126 0.95 . ?
C127 C128 1.39 . ?
C127 H127 0.95 . ?
C128 C129 1.39 . ?
C128 H128 0.95 . ?
C129 H129 0.95 . ?
C130 C131 1.485(15) . ?
C130 H13A 0.98 . ?
C130 H13B 0.98 . ?
C130 H13C 0.98 . ?
C131 C132 1.39 . ?
C131 C136 1.39 . ?
C132 C133 1.39 . ?
C132 H132 0.95 . ?
C133 C134 1.39 . ?
C133 H133 0.95 . ?
C134 C135 1.39 . ?
C134 H134 0.95 . ?
C135 C136 1.39 . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?

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
N4 Mo1 N3 110.17(10) . . ?
N4 Mo1 N2 113.21(10) . . ?
N3 Mo1 N2 105.92(9) . . ?
N4 Mo1 N1 112.19(10) . . ?
N3 Mo1 N1 106.71(10) . . ?
N2 Mo1 N1 108.26(9) . . ?
N4 Mo1 P1 177.89(7) . . ?
N3 Mo1 P1 67.77(7) . . ?
N2 Mo1 P1 68.17(7) . . ?
N1 Mo1 P1 68.43(7) . . ?
N8 Mo2 N6 110.92(9) . . ?
N8 Mo2 N5 112.64(10) . . ?
N6 Mo2 N5 106.43(9) . . ?
N8 Mo2 N7 112.26(10) . . ?
N6 Mo2 N7 106.53(9) . . ?
N5 Mo2 N7 107.69(9) . . ?
N8 Mo2 P2 179.12(7) . . ?
N6 Mo2 P2 68.31(7) . . ?
N5 Mo2 P2 68.10(6) . . ?
N7 Mo2 P2 67.74(7) . . ?
N4 V1 C46 107.52(10) . . ?
N4 V1 C28 110.80(9) . . ?
C46 V1 C28 107.11(10) . . ?
N4 V1 C37 104.34(9) . . ?
C46 V1 C37 113.32(10) . . ?
C28 V1 C37 113.62(10) . . ?
N8 V2 C82 108.93(10) . . ?
N8 V2 C91 107.10(9) . . ?
C82 V2 C91 110.68(10) . . ?
N8 V2 C100 109.50(9) . . ?
C82 V2 C100 108.27(11) . . ?
C91 V2 C100 112.31(10) . . ?
C4 N1 C1 116.1(2) . . ?
C4 N1 Mo1 137.46(18) . . ?
C1 N1 Mo1 105.99(17) . . ?
C12 N2 C2 115.6(2) . . ?
C12 N2 Mo1 138.23(18) . . ?
C2 N2 Mo1 106.16(16) . . ?
C20 N3 C3 116.5(2) . . ?
C20 N3 Mo1 136.12(18) . . ?
C3 N3 Mo1 107.39(17) . . ?
Mo1 N4 V1 176.70(13) . . ?
C58 N5 C55 115.7(2) . . ?
C58 N5 Mo2 137.89(17) . . ?
C55 N5 Mo2 106.43(17) . . ?
C66 N6 C56 115.6(2) . . ?
C66 N6 Mo2 137.37(17) . . ?
C56 N6 Mo2 106.93(16) . . ?
C74 N7 C57 115.7(2) . . ?
C74 N7 Mo2 136.51(17) . . ?
C57 N7 Mo2 106.89(17) . . ?
Mo2 N8 V2 179.52(14) . . ?
C3 P1 C2 103.24(14) . . ?
C3 P1 C1 104.37(14) . . ?
C2 P1 C1 103.73(14) . . ?
C3 P1 Mo1 65.33(9) . . ?
C2 P1 Mo1 65.40(9) . . ?
C1 P1 Mo1 65.20(9) . . ?
C57 P2 C55 104.84(13) . . ?
C57 P2 C56 103.26(14) . . ?
C55 P2 C56 103.30(13) . . ?
C57 P2 Mo2 65.48(9) . . ?
C55 P2 Mo2 65.26(8) . . ?
C56 P2 Mo2 65.24(8) . . ?
N1 C1 P1 119.28(19) . . ?
N1 C1 H1A 107.5 . . ?
P1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
P1 C1 H1B 107.5 . . ?
H1A C1 H1B 107 . . ?
N2 C2 P1 118.58(19) . . ?
N2 C2 H2A 107.7 . . ?
P1 C2 H2A 107.7 . . ?
N2 C2 H2B 107.7 . . ?
P1 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
N3 C3 P1 117.9(2) . . ?
N3 C3 H3A 107.8 . . ?
P1 C3 H3A 107.8 . . ?
N3 C3 H3B 107.8 . . ?
P1 C3 H3B 107.8 . . ?
H3A C3 H3B 107.2 . . ?
C5 C4 C9 119.1(3) . . ?
C5 C4 N1 119.8(2) . . ?
C9 C4 N1 121.1(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C10 120.9(3) . . ?
C5 C6 C10 120.4(3) . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C11 120.9(3) . . ?
C9 C8 C11 120.2(3) . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.2(3) . . ?
C13 C12 N2 120.3(2) . . ?
C17 C12 N2 120.5(3) . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 C18 120.3(3) . . ?
C13 C14 C18 121.1(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 C19 121.0(3) . . ?
C17 C16 C19 119.5(3) . . ?
C16 C17 C12 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.9(3) . . ?
C21 C20 N3 119.3(2) . . ?
C25 C20 N3 120.8(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 118.6(3) . . ?
C21 C22 C26 120.6(3) . . ?
C23 C22 C26 120.8(3) . . ?
C24 C23 C22 121.7(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 C27 120.3(3) . . ?
C25 C24 C27 120.9(3) . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 115.9(2) . . ?
C33 C28 V1 116.55(18) . . ?
C29 C28 V1 127.20(19) . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 C34 116.6(2) . . ?
C28 C29 C34 123.0(2) . . ?
C31 C30 C29 122.8(3) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 117.3(2) . . ?
C30 C31 C35 120.4(3) . . ?
C32 C31 C35 122.3(3) . . ?
C31 C32 C33 121.4(2) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C28 122.1(2) . . ?
C32 C33 C36 117.6(2) . . ?
C28 C33 C36 120.3(2) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 115.5(2) . . ?
C38 C37 V1 128.02(19) . . ?
C42 C37 V1 116.46(19) . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 C43 116.7(3) . . ?
C37 C38 C43 122.0(2) . . ?
C40 C39 C38 122.1(3) . . ?
C40 C39 H39 119 . . ?
C38 C39 H39 119 . . ?
C39 C40 C41 117.6(3) . . ?
C39 C40 C44 121.7(3) . . ?
C41 C40 C44 120.7(3) . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 121.8(3) . . ?
C41 C42 C45 117.3(2) . . ?
C37 C42 C45 120.8(2) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 116.1(2) . . ?
C47 C46 V1 121.7(2) . . ?
C51 C46 V1 121.0(2) . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 C52 117.2(3) . . ?
C46 C47 C52 121.5(3) . . ?
C49 C48 C47 122.1(3) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C50 C49 C48 117.2(3) . . ?
C50 C49 C53 121.1(3) . . ?
C48 C49 C53 121.7(3) . . ?
C51 C50 C49 121.9(3) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C46 121.4(3) . . ?
C50 C51 C54 117.0(3) . . ?
C46 C51 C54 121.4(2) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N5 C55 P2 119.22(19) . . ?
N5 C55 H55A 107.5 . . ?
P2 C55 H55A 107.5 . . ?
N5 C55 H55B 107.5 . . ?
P2 C55 H55B 107.5 . . ?
H55A C55 H55B 107 . . ?
N6 C56 P2 118.62(18) . . ?
N6 C56 H56A 107.7 . . ?
P2 C56 H56A 107.7 . . ?
N6 C56 H56B 107.7 . . ?
P2 C56 H56B 107.7 . . ?
H56A C56 H56B 107.1 . . ?
N7 C57 P2 118.8(2) . . ?
N7 C57 H57A 107.6 . . ?
P2 C57 H57A 107.6 . . ?
N7 C57 H57B 107.6 . . ?
P2 C57 H57B 107.6 . . ?
H57A C57 H57B 107 . . ?
C59 C58 C63 118.6(3) . . ?
C59 C58 N5 120.0(2) . . ?
C63 C58 N5 121.4(2) . . ?
C60 C59 C58 121.1(3) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 118.9(3) . . ?
C59 C60 C64 120.0(3) . . ?
C61 C60 C64 121.1(3) . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 C65 120.2(3) . . ?
C61 C62 C65 120.6(3) . . ?
C62 C63 C58 120.8(3) . . ?
C62 C63 H63 119.6 . . ?
C58 C63 H63 119.6 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 119.6(2) . . ?
C67 C66 N6 119.8(2) . . ?
C71 C66 N6 120.6(2) . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 118.9(3) . . ?
C69 C68 C72 121.1(3) . . ?
C67 C68 C72 120.1(3) . . ?
C68 C69 C70 121.9(3) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C69 C70 C71 118.3(3) . . ?
C69 C70 C73 121.4(3) . . ?
C71 C70 C73 120.3(3) . . ?
C70 C71 C66 121.0(3) . . ?
C70 C71 H71 119.5 . . ?
C66 C71 H71 119.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 119.4(3) . . ?
C75 C74 N7 119.9(2) . . ?
C79 C74 N7 120.8(2) . . ?
C74 C75 C76 120.3(3) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 118.8(3) . . ?
C77 C76 C80 120.8(3) . . ?
C75 C76 C80 120.3(3) . . ?
C78 C77 C76 121.6(3) . . ?
C78 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C79 C78 C77 118.9(3) . . ?
C79 C78 C81 120.0(3) . . ?
C77 C78 C81 121.1(3) . . ?
C78 C79 C74 120.9(3) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C76 C80 H80A 109.5 . . ?
C76 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C76 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 116.2(3) . . ?
C83 C82 V2 125.9(2) . . ?
C87 C82 V2 117.44(19) . . ?
C84 C83 C82 121.1(3) . . ?
C84 C83 C88 117.1(2) . . ?
C82 C83 C88 121.8(3) . . ?
C85 C84 C83 121.8(3) . . ?
C85 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C84 C85 C86 117.7(3) . . ?
C84 C85 C89 121.5(3) . . ?
C86 C85 C89 120.8(3) . . ?
C87 C86 C85 121.9(3) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C86 C87 C82 121.3(3) . . ?
C86 C87 C90 117.7(3) . . ?
C82 C87 C90 120.9(3) . . ?
C83 C88 H88A 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C83 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C96 115.6(2) . . ?
C92 C91 V2 118.16(19) . . ?
C96 C91 V2 126.00(19) . . ?
C93 C92 C91 121.6(3) . . ?
C93 C92 C97 117.9(2) . . ?
C91 C92 C97 120.4(2) . . ?
C94 C93 C92 122.1(3) . . ?
C94 C93 H93 119 . . ?
C92 C93 H93 119 . . ?
C95 C94 C93 116.8(3) . . ?
C95 C94 C98 121.4(3) . . ?
C93 C94 C98 121.8(3) . . ?
C94 C95 C96 122.4(3) . . ?
C94 C95 H95 118.8 . . ?
C96 C95 H95 118.8 . . ?
C95 C96 C91 121.4(2) . . ?
C95 C96 C99 116.7(2) . . ?
C91 C96 C99 121.8(2) . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C98 H98A 109.5 . . ?
C94 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C94 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C105 C100 C101 116.0(2) . . ?
C105 C100 V2 119.46(19) . . ?
C101 C100 V2 124.6(2) . . ?
C102 C101 C100 120.9(3) . . ?
C102 C101 C106 117.3(3) . . ?
C100 C101 C106 121.7(3) . . ?
C103 C102 C101 122.5(3) . . ?
C103 C102 H102 118.8 . . ?
C101 C102 H102 118.8 . . ?
C102 C103 C104 117.3(3) . . ?
C102 C103 C107 121.5(3) . . ?
C104 C103 C107 121.2(3) . . ?
C103 C104 C105 121.6(3) . . ?
C103 C104 H104 119.2 . . ?
C105 C104 H104 119.2 . . ?
C104 C105 C100 121.6(2) . . ?
C104 C105 C108 117.7(3) . . ?
C100 C105 C108 120.7(2) . . ?
C101 C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C101 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C103 C107 H10G 109.5 . . ?
C103 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C103 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C105 C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C105 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C110 C109 H10M 109.5 . . ?
C110 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C110 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C111 C110 C115 116.9(6) . . ?
C111 C110 C109 121.2(5) . . ?
C115 C110 C109 121.9(6) . . ?
C110 C111 C112 121.8(5) . . ?
C110 C111 H111 119.1 . . ?
C112 C111 H111 119.1 . . ?
C113 C112 C111 120.0(7) . . ?
C113 C112 H112 120 . . ?
C111 C112 H112 120 . . ?
C114 C113 C112 120.3(7) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 121.1(7) . . ?
C113 C114 H114 119.5 . . ?
C115 C114 H114 119.5 . . ?
C114 C115 C110 120.0(6) . . ?
C114 C115 H115 120 . . ?
C110 C115 H115 120 . . ?
C117 C116 H11D 109.5 . . ?
C117 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C117 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C118 C117 C122 117.9(5) . . ?
C118 C117 C116 121.1(7) . . ?
C122 C117 C116 120.9(8) . . ?
C119 C118 C117 120.2(5) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C118 C119 C120 120.5(6) . . ?
C118 C119 H119 119.7 . . ?
C120 C119 H119 119.7 . . ?
C121 C120 C119 121.9(5) . . ?
C121 C120 H120 119.1 . . ?
C119 C120 H120 119.1 . . ?
C122 C121 C120 119.3(5) . . ?
C122 C121 H121 120.3 . . ?
C120 C121 H121 120.3 . . ?
C121 C122 C117 120.1(5) . . ?
C121 C122 H122 120 . . ?
C117 C122 H122 120 . . ?
C125 C124 C129 120 . . ?
C125 C124 C123 120.6(6) . . ?
C129 C124 C123 118.9(6) . . ?
C126 C125 C124 120 . . ?
C126 C125 H125 120 . . ?
C124 C125 H125 120 . . ?
C127 C126 C125 120 . . ?
C127 C126 H126 120 . . ?
C125 C126 H126 120 . . ?
C126 C127 C128 120 . . ?
C126 C127 H127 120 . . ?
C128 C127 H127 120 . . ?
C129 C128 C127 120 . . ?
C129 C128 H128 120 . . ?
C127 C128 H128 120 . . ?
C128 C129 C124 120 . . ?
C128 C129 H129 120 . . ?
C124 C129 H129 120 . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C131 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C132 C131 C136 120 . . ?
C132 C131 C130 126.4(8) . . ?
C136 C131 C130 113.4(8) . . ?
C131 C132 C133 120 . . ?
C131 C132 H132 120 . . ?
C133 C132 H132 120 . . ?
C134 C133 C132 120 . . ?
C134 C133 H133 120 . . ?
C132 C133 H133 120 . . ?
C133 C134 C135 120 . . ?
C133 C134 H134 120 . . ?
C135 C134 H134 120 . . ?
C134 C135 C136 120 . . ?
C134 C135 H135 120 . . ?
C136 C135 H135 120 . . ?
C135 C136 C131 120 . . ?
C135 C136 H136 120 . . ?
C131 C136 H136 120 . . ?

####################################################################### 
# 
# 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_5a_low_quality_connectivity_only
_database_code_depnum_ccdc_archive 'CCDC 1058905'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 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         ?
_chemical_formula_sum            'C108 H132 Mo4 N24 Ni O0 P4'
_chemical_formula_weight         2332.72

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   54.295(9)
_cell_length_b                   16.506(3)
_cell_length_c                   32.198(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.411(2)
_cell_angle_gamma                90
_cell_volume                     28804(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             9632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165547
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.751
_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_full        20.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26862
_reflns_number_gt                24155
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+4366.1011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26862
_refine_ls_number_parameters     1427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2401
_refine_ls_R_factor_gt           0.2299
_refine_ls_wR_factor_ref         0.5048
_refine_ls_wR_factor_gt          0.4930
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_restrained_S_all      1.242
_refine_ls_shift/su_max          0.643
_refine_ls_shift/su_mean         0.026

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
Ni1 Ni 0.37577(7) 0.1802(2) 0.33844(12) 0.0085(10) Uani 1 1 d . . . . .
P1 P 0.39085(15) 0.1357(5) 0.3979(3) 0.012(2) Uiso 1 1 d . . . . .
P2 P 0.40507(15) 0.2308(5) 0.3061(3) 0.012(2) Uiso 1 1 d . . . . .
P3 P 0.35909(15) 0.0794(5) 0.3045(2) 0.010(2) Uiso 1 1 d . . . . .
P4 P 0.34854(16) 0.2709(5) 0.3490(3) 0.018(2) Uiso 1 1 d . . . . .
Mo1 Mo 0.41082(5) 0.06199(17) 0.47768(9) 0.0160(8) Uani 1 1 d . . . . .
Mo2 Mo 0.44800(5) 0.30237(17) 0.26609(9) 0.0135(7) Uani 1 1 d . . . . .
Mo3 Mo 0.33440(6) -0.05289(19) 0.25602(10) 0.0251(8) Uani 1 1 d . . . . .
Mo4 Mo 0.31101(6) 0.3989(2) 0.36167(14) 0.0456(11) Uani 1 1 d . . . . .
N1 N 0.4217(4) 0.0039(14) 0.4285(7) 0.006(6) Uiso 1 1 d . . . . .
N2 N 0.3747(5) 0.0641(16) 0.4738(8) 0.016(7) Uiso 1 1 d . . . . .
N3 N 0.4206(4) 0.1762(15) 0.4693(8) 0.012(6) Uiso 1 1 d . . . . .
N4 N 0.4223(5) 0.0239(17) 0.5232(9) 0.026(7) Uiso 1 1 d . . . . .
N5 N 0.4176(5) 0.3090(17) 0.2316(9) 0.025(7) Uiso 1 1 d . . . . .
N6 N 0.4539(5) 0.1889(16) 0.2814(8) 0.014(6) Uiso 1 1 d . . . . .
N7 N 0.4395(5) 0.3605(16) 0.3170(8) 0.015(6) Uiso 1 1 d . . . . .
N8 N 0.4709(5) 0.3417(16) 0.2433(8) 0.019(7) Uiso 1 1 d . . . . .
N9 N 0.3273(5) 0.0536(17) 0.2303(8) 0.023(7) Uiso 1 1 d . . . . .
N10 N 0.3252(5) -0.0524(17) 0.3132(9) 0.026(7) Uiso 1 1 d . . . . .
N11 N 0.3708(5) -0.0643(16) 0.2576(8) 0.018(7) Uiso 1 1 d . . . . .
N12 N 0.3213(6) -0.124(2) 0.2285(10) 0.038(9) Uiso 1 1 d . . . . .
N13 N 0.3432(6) 0.4166(19) 0.3980(10) 0.035(8) Uiso 1 1 d . . . . .
N14 N 0.2994(6) 0.2894(19) 0.3730(10) 0.037(9) Uiso 1 1 d . . . . .
N15 N 0.3196(6) 0.396(2) 0.3050(11) 0.048(9) Uiso 1 1 d . . . . .
N16 N 0.2905(8) 0.472(3) 0.3686(13) 0.077(13) Uiso 1 1 d . . . . .
C1 C 0.4085(5) 0.0389(17) 0.3937(8) 0.001(7) Uiso 1 1 d . . . . .
C2 C 0.3649(6) 0.110(2) 0.4335(10) 0.019(8) Uiso 1 1 d . . . . .
C3 C 0.4137(6) 0.2012(19) 0.4313(9) 0.010(8) Uiso 1 1 d . . . . .
C4 C 0.4379(6) -0.058(2) 0.4227(10) 0.023(9) Uiso 1 1 d . . . . .
C5 C 0.4348(5) -0.1154(18) 0.3894(9) 0.010(8) Uiso 1 1 d . . . . .
C6 C 0.4510(6) -0.180(2) 0.3842(10) 0.022(9) Uiso 1 1 d . . . . .
C7 C 0.4718(7) -0.189(2) 0.4105(11) 0.030(10) Uiso 1 1 d . . . . .
C8 C 0.4752(9) -0.134(3) 0.4446(15) 0.058(13) Uiso 1 1 d . . . . .
C9 C 0.4577(7) -0.069(2) 0.4504(11) 0.027(9) Uiso 1 1 d . . . . .
C10 C 0.4463(7) -0.229(2) 0.3485(12) 0.034(10) Uiso 1 1 d . . . . .
C11 C 0.5005(11) -0.137(4) 0.4752(18) 0.087(18) Uiso 1 1 d . . . . .
C12 C 0.3555(6) 0.039(2) 0.4982(10) 0.019(8) Uiso 1 1 d . . . . .
C13 C 0.3322(6) 0.072(2) 0.4959(11) 0.027(9) Uiso 1 1 d . . . . .
C14 C 0.3142(6) 0.043(2) 0.5217(11) 0.024(9) Uiso 1 1 d . . . . .
C15 C 0.3212(10) -0.022(3) 0.5477(16) 0.072(15) Uiso 1 1 d . . . . .
C16 C 0.3409(7) -0.058(2) 0.5484(12) 0.036(10) Uiso 1 1 d . . . . .
C17 C 0.3603(7) -0.029(2) 0.5231(12) 0.034(10) Uiso 1 1 d . . . . .
C18 C 0.2886(9) 0.091(3) 0.5188(15) 0.065(14) Uiso 1 1 d . . . . .
C19 C 0.3470(11) -0.130(4) 0.5792(18) 0.085(18) Uiso 1 1 d . . . . .
C20 C 0.4355(5) 0.2311(18) 0.4975(9) 0.010(7) Uiso 1 1 d . . . . .
C21 C 0.4469(6) 0.296(2) 0.4820(10) 0.021(9) Uiso 1 1 d . . . . .
C22 C 0.4620(6) 0.3402(19) 0.5079(10) 0.014(8) Uiso 1 1 d . . . . .
C23 C 0.4642(7) 0.331(2) 0.5483(12) 0.037(11) Uiso 1 1 d . . . . .
C24 C 0.4528(5) 0.2660(18) 0.5657(9) 0.009(7) Uiso 1 1 d . . . . .
C25 C 0.4376(5) 0.2140(18) 0.5392(9) 0.007(7) Uiso 1 1 d . . . . .
C26 C 0.4759(8) 0.420(3) 0.4878(14) 0.055(13) Uiso 1 1 d . . . . .
C27 C 0.4573(9) 0.247(3) 0.6097(14) 0.056(13) Uiso 1 1 d . . . . .
C28 C 0.3973(5) 0.2623(18) 0.2514(9) 0.006(7) Uiso 1 1 d . . . . .
C29 C 0.4332(6) 0.1594(19) 0.3058(10) 0.015(8) Uiso 1 1 d . . . . .
C30 C 0.4187(6) 0.3255(19) 0.3318(9) 0.011(8) Uiso 1 1 d . . . . .
C31 C 0.4110(7) 0.347(2) 0.1925(11) 0.030(10) Uiso 1 1 d . . . . .
C32 C 0.4249(6) 0.414(2) 0.1828(10) 0.021(9) Uiso 1 1 d . . . . .
C33 C 0.4216(8) 0.456(3) 0.1458(14) 0.050(12) Uiso 1 1 d . . . . .
C34 C 0.4012(7) 0.426(2) 0.1158(12) 0.034(10) Uiso 1 1 d . . . . .
C35 C 0.3922(8) 0.357(3) 0.1240(14) 0.054(13) Uiso 1 1 d . . . . .
C36 C 0.3943(7) 0.308(2) 0.1666(12) 0.036(10) Uiso 1 1 d . . . . .
C37 C 0.4326(8) 0.531(3) 0.1349(14) 0.051(12) Uiso 1 1 d . . . . .
C38 C 0.3749(11) 0.301(4) 0.0882(19) 0.094(19) Uiso 1 1 d . . . . .
C39 C 0.4731(6) 0.1357(19) 0.2782(10) 0.015(8) Uiso 1 1 d . . . . .
C40 C 0.4728(6) 0.059(2) 0.3006(10) 0.017(8) Uiso 1 1 d . . . . .
C41 C 0.4934(7) 0.010(2) 0.3018(12) 0.033(10) Uiso 1 1 d . . . . .
C42 C 0.5143(7) 0.030(2) 0.2799(11) 0.032(10) Uiso 1 1 d . . . . .
C43 C 0.5128(7) 0.105(2) 0.2592(11) 0.028(9) Uiso 1 1 d . . . . .
C44 C 0.4932(6) 0.155(2) 0.2597(11) 0.024(9) Uiso 1 1 d . . . . .
C45 C 0.4933(7) -0.069(3) 0.3274(12) 0.041(11) Uiso 1 1 d . . . . .
C46 C 0.5367(7) 0.127(3) 0.2348(13) 0.041(11) Uiso 1 1 d . . . . .
C47 C 0.4516(6) 0.429(2) 0.3402(10) 0.018(8) Uiso 1 1 d . . . . .
C48 C 0.4383(7) 0.468(2) 0.3675(11) 0.028(9) Uiso 1 1 d . . . . .
C49 C 0.4499(7) 0.533(2) 0.3895(12) 0.038(11) Uiso 1 1 d . . . . .
C50 C 0.4756(7) 0.553(2) 0.3840(12) 0.032(10) Uiso 1 1 d . . . . .
C51 C 0.4873(7) 0.517(2) 0.3555(12) 0.038(11) Uiso 1 1 d . . . . .
C52 C 0.4764(5) 0.4464(18) 0.3304(9) 0.008(7) Uiso 1 1 d . . . . .
C53 C 0.4355(7) 0.585(2) 0.4197(12) 0.040(11) Uiso 1 1 d . . . . .
C54 C 0.5141(9) 0.534(3) 0.3481(14) 0.057(13) Uiso 1 1 d . . . . .
C55 C 0.3411(5) 0.1160(18) 0.2547(9) 0.011(8) Uiso 1 1 d . . . . .
C56 C 0.3372(5) 0.0184(18) 0.3357(9) 0.009(7) Uiso 1 1 d . . . . .
C57 C 0.3810(6) 0.004(2) 0.2870(10) 0.016(8) Uiso 1 1 d . . . . .
C58 C 0.3134(7) 0.088(2) 0.1975(11) 0.029(10) Uiso 1 1 d . . . . .
C59 C 0.3181(7) 0.159(2) 0.1767(11) 0.028(9) Uiso 1 1 d . . . . .
C60 C 0.3020(7) 0.183(2) 0.1445(11) 0.030(9) Uiso 1 1 d . . . . .
C61 C 0.2829(8) 0.134(3) 0.1290(13) 0.046(12) Uiso 1 1 d . . . . .
C62 C 0.2800(10) 0.065(4) 0.1430(17) 0.077(16) Uiso 1 1 d . . . . .
C63 C 0.2933(8) 0.031(3) 0.1803(13) 0.044(11) Uiso 1 1 d . . . . .
C64 C 0.3090(9) 0.266(3) 0.1241(15) 0.058(13) Uiso 1 1 d . . . . .
C65 C 0.2537(11) 0.022(4) 0.1342(18) 0.085(17) Uiso 1 1 d . . . . .
C66 C 0.3114(6) -0.105(2) 0.3373(10) 0.021(9) Uiso 1 1 d . . . . .
C67 C 0.3075(6) -0.086(2) 0.3809(11) 0.026(9) Uiso 1 1 d . . . . .
C68 C 0.2941(7) -0.140(3) 0.4051(12) 0.040(11) Uiso 1 1 d . . . . .
C69 C 0.2864(7) -0.215(2) 0.3869(12) 0.033(10) Uiso 1 1 d . . . . .
C70 C 0.2905(10) -0.237(3) 0.3462(17) 0.078(16) Uiso 1 1 d . . . . .
C71 C 0.3033(8) -0.180(3) 0.3220(13) 0.043(11) Uiso 1 1 d . . . . .
C72 C 0.2915(7) -0.126(2) 0.4491(12) 0.034(10) Uiso 1 1 d . . . . .
C73 C 0.2837(10) -0.314(4) 0.3253(17) 0.079(17) Uiso 1 1 d . . . . .
C74 C 0.3874(7) -0.118(2) 0.2412(11) 0.031(10) Uiso 1 1 d . . . . .
C75 C 0.4129(7) -0.104(2) 0.2462(11) 0.032(10) Uiso 1 1 d . . . . .
C76 C 0.4296(8) -0.160(3) 0.2239(13) 0.042(11) Uiso 1 1 d . . . . .
C77 C 0.4195(7) -0.222(2) 0.2002(12) 0.037(11) Uiso 1 1 d . . . . .
C78 C 0.3956(8) -0.233(3) 0.1972(13) 0.048(12) Uiso 1 1 d . . . . .
C79 C 0.3780(7) -0.184(2) 0.2199(12) 0.032(10) Uiso 1 1 d . . . . .
C80 C 0.4567(8) -0.139(3) 0.2274(13) 0.048(12) Uiso 1 1 d . . . . .
C81 C 0.3852(11) -0.310(4) 0.1771(19) 0.089(18) Uiso 1 1 d . . . . .
C82 C 0.3580(6) 0.3486(19) 0.3905(9) 0.011(8) Uiso 1 1 d . . . . .
C83 C 0.3181(7) 0.236(2) 0.3663(11) 0.029(9) Uiso 1 1 d . . . . .
C84 C 0.3396(8) 0.331(3) 0.3011(13) 0.049(12) Uiso 1 1 d . . . . .
C85 C 0.2748(7) 0.257(3) 0.3813(12) 0.041(11) Uiso 1 1 d . . . . .
C86 C 0.2744(8) 0.171(3) 0.3950(13) 0.042(11) Uiso 1 1 d . . . . .
C87 C 0.2492(10) 0.141(3) 0.3938(16) 0.067(15) Uiso 1 1 d . . . . .
C88 C 0.2285(9) 0.187(3) 0.3915(15) 0.065(14) Uiso 1 1 d . . . . .
C89 C 0.2283(10) 0.271(3) 0.3772(16) 0.068(15) Uiso 1 1 d . . . . .
C90 C 0.2532(8) 0.307(3) 0.3725(14) 0.052(12) Uiso 1 1 d . . . . .
C91 C 0.2484(9) 0.054(3) 0.4122(16) 0.068(15) Uiso 1 1 d . . . . .
C92 C 0.2090(9) 0.331(3) 0.3669(15) 0.065(14) Uiso 1 1 d . . . . .
C93 C 0.3498(8) 0.469(3) 0.4284(14) 0.051(12) Uiso 1 1 d . . . . .
C94 C 0.3717(6) 0.459(2) 0.4501(11) 0.023(9) Uiso 1 1 d . . . . .
C95 C 0.3781(8) 0.511(3) 0.4846(14) 0.055(13) Uiso 1 1 d . . . . .
C96 C 0.3667(8) 0.582(3) 0.4898(13) 0.047(12) Uiso 1 1 d . . . . .
C97 C 0.3431(8) 0.594(3) 0.4687(14) 0.050(12) Uiso 1 1 d . . . . .
C98 C 0.3362(7) 0.541(2) 0.4370(11) 0.027(9) Uiso 1 1 d . . . . .
C99 C 0.4044(7) 0.496(2) 0.5107(12) 0.037(10) Uiso 1 1 d . . . . .
C100 C 0.3259(13) 0.667(4) 0.479(2) 0.11(2) Uiso 1 1 d . . . . .
C101 C 0.3158(9) 0.440(3) 0.2597(14) 0.055(13) Uiso 1 1 d . . . . .
C102 C 0.3331(11) 0.435(4) 0.2357(19) 0.091(19) Uiso 1 1 d . . . . .
C103 C 0.3252(12) 0.476(4) 0.195(2) 0.091(19) Uiso 1 1 d . . . . .
C104 C 0.3038(18) 0.517(6) 0.198(3) 0.16(3) Uiso 1 1 d . . . . .
C105 C 0.2851(9) 0.524(3) 0.2268(15) 0.057(13) Uiso 1 1 d . . . . .
C106 C 0.2878(14) 0.486(5) 0.265(2) 0.13(3) Uiso 1 1 d . . . . .
C107 C 0.3379(16) 0.482(5) 0.161(3) 0.14(3) Uiso 1 1 d . . . . .
C108 C 0.2601(19) 0.571(6) 0.223(3) 0.18(4) Uiso 1 1 d . . . . .
Ni2 Ni 0.12591(8) 0.7125(3) 0.15251(13) 0.0183(11) Uani 1 1 d . . . . .
P5 P 0.11124(17) 0.6498(6) 0.0980(3) 0.023(2) Uiso 1 1 d . . . . .
P6 P 0.09604(17) 0.7543(6) 0.1874(3) 0.019(2) Uiso 1 1 d . . . . .
P7 P 0.14770(17) 0.6259(6) 0.1903(3) 0.020(2) Uiso 1 1 d . . . . .
P8 P 0.14765(17) 0.8135(6) 0.1348(3) 0.023(2) Uiso 1 1 d . . . . .
Mo5 Mo 0.09226(6) 0.5652(2) 0.02033(10) 0.0321(9) Uani 1 1 d . . . . .
Mo6 Mo 0.05399(6) 0.8156(2) 0.23355(11) 0.0331(9) Uani 1 1 d . . . . .
Mo7 Mo 0.17635(6) 0.5058(2) 0.24167(10) 0.0279(9) Uani 1 1 d . . . . .
Mo8 Mo 0.17668(6) 0.9540(2) 0.10801(11) 0.0354(10) Uani 1 1 d . . . . .
N17 N 0.0794(5) 0.6788(18) 0.0225(9) 0.027(8) Uiso 1 1 d . . . . .
N18 N 0.0833(5) 0.5149(19) 0.0714(9) 0.033(8) Uiso 1 1 d . . . . .
N19 N 0.1273(6) 0.5738(19) 0.0267(9) 0.034(8) Uiso 1 1 d . . . . .
N20 N 0.0809(6) 0.517(2) -0.0200(11) 0.050(10) Uiso 1 1 d . . . . .
N21 N 0.0848(5) 0.8267(18) 0.2666(9) 0.029(8) Uiso 1 1 d . . . . .
N22 N 0.0508(5) 0.7042(16) 0.2196(8) 0.019(7) Uiso 1 1 d . . . . .
N23 N 0.0554(5) 0.8753(17) 0.1821(9) 0.026(7) Uiso 1 1 d . . . . .
N24 N 0.0297(6) 0.849(2) 0.2591(10) 0.045(9) Uiso 1 1 d . . . . .
N25 N 0.1407(5) 0.4787(16) 0.2390(8) 0.018(7) Uiso 1 1 d . . . . .
N26 N 0.1857(5) 0.5112(17) 0.1841(8) 0.024(7) Uiso 1 1 d . . . . .
N27 N 0.1793(5) 0.6161(17) 0.2654(8) 0.021(7) Uiso 1 1 d . . . . .
N28 N 0.1924(5) 0.4387(19) 0.2706(9) 0.033(8) Uiso 1 1 d . . . . .
N29 N 0.1456(5) 0.9482(18) 0.0766(9) 0.029(8) Uiso 1 1 d . . . . .
N30 N 0.1923(5) 0.8535(17) 0.1010(9) 0.025(7) Uiso 1 1 d . . . . .
N31 N 0.1691(5) 0.9577(18) 0.1689(9) 0.031(8) Uiso 1 1 d . . . . .
N32 N 0.1926(7) 1.037(2) 0.0949(11) 0.056(10) Uiso 1 1 d . . . . .
C109 C 0.0866(6) 0.713(2) 0.0682(10) 0.022(9) Uiso 1 1 d . . . . .
C110 C 0.0972(7) 0.549(2) 0.1078(11) 0.032(10) Uiso 1 1 d . . . . .
C111 C 0.1347(6) 0.630(2) 0.0592(11) 0.025(9) Uiso 1 1 d . . . . .
C112 C 0.0609(9) 0.722(3) -0.0031(15) 0.058(13) Uiso 1 1 d . . . . .
C113 C 0.0479(8) 0.781(3) 0.0146(13) 0.047(12) Uiso 1 1 d . . . . .
C114 C 0.0318(10) 0.827(3) -0.0160(17) 0.070(15) Uiso 1 1 d . . . . .
C115 C 0.0321(9) 0.815(3) -0.0564(16) 0.065(14) Uiso 1 1 d . . . . .
C116 C 0.0463(8) 0.756(3) -0.0729(13) 0.048(12) Uiso 1 1 d . . . . .
C117 C 0.0624(8) 0.714(3) -0.0456(13) 0.047(12) Uiso 1 1 d . . . . .
C118 C 0.0149(10) 0.884(3) 0.0044(16) 0.070(15) Uiso 1 1 d . . . . .
C119 C 0.0473(8) 0.737(3) -0.1192(14) 0.053(12) Uiso 1 1 d . . . . .
C120 C 0.0657(6) 0.447(2) 0.0787(11) 0.023(9) Uiso 1 1 d . . . . .
C121 C 0.0715(6) 0.397(2) 0.1107(11) 0.025(9) Uiso 1 1 d . . . . .
C122 C 0.0568(9) 0.331(3) 0.1188(15) 0.059(13) Uiso 1 1 d . . . . .
C123 C 0.0341(7) 0.322(2) 0.0917(12) 0.038(10) Uiso 1 1 d . . . . .
C124 C 0.0268(9) 0.375(3) 0.0570(16) 0.068(15) Uiso 1 1 d . . . . .
C125 C 0.0455(9) 0.436(3) 0.0515(15) 0.064(14) Uiso 1 1 d . . . . .
C126 C 0.0589(10) 0.261(4) 0.1535(18) 0.082(17) Uiso 1 1 d . . . . .
C127 C 0.0048(9) 0.369(3) 0.0301(15) 0.058(13) Uiso 1 1 d . . . . .
C128 C 0.1476(6) 0.548(2) -0.0010(10) 0.021(9) Uiso 1 1 d . . . . .
C129 C 0.1671(7) 0.592(2) -0.0020(12) 0.038(11) Uiso 1 1 d . . . . .
C130 C 0.1874(6) 0.5639(19) -0.0277(10) 0.015(8) Uiso 1 1 d . . . . .
C131 C 0.1844(7) 0.496(2) -0.0489(11) 0.029(9) Uiso 1 1 d . . . . .
C132 C 0.1635(9) 0.453(3) -0.0499(16) 0.067(15) Uiso 1 1 d . . . . .
C133 C 0.1435(7) 0.476(2) -0.0239(11) 0.027(9) Uiso 1 1 d . . . . .
C134 C 0.2109(8) 0.620(3) -0.0283(14) 0.052(12) Uiso 1 1 d . . . . .
C135 C 0.1594(9) 0.381(3) -0.0750(16) 0.067(15) Uiso 1 1 d . . . . .
C136 C 0.1057(8) 0.790(3) 0.2418(13) 0.045(11) Uiso 1 1 d . . . . .
C137 C 0.0704(7) 0.675(2) 0.1931(12) 0.034(10) Uiso 1 1 d . . . . .
C138 C 0.0806(8) 0.851(3) 0.1613(13) 0.043(11) Uiso 1 1 d . . . . .
C139 C 0.0938(7) 0.864(2) 0.3046(12) 0.033(10) Uiso 1 1 d . . . . .
C140 C 0.1164(7) 0.846(2) 0.3248(11) 0.029(9) Uiso 1 1 d . . . . .
C141 C 0.1233(8) 0.883(3) 0.3636(13) 0.042(11) Uiso 1 1 d . . . . .
C142 C 0.1079(10) 0.945(3) 0.3793(16) 0.072(15) Uiso 1 1 d . . . . .
C143 C 0.0850(7) 0.966(2) 0.3579(12) 0.038(11) Uiso 1 1 d . . . . .
C144 C 0.0788(8) 0.922(3) 0.3212(13) 0.046(12) Uiso 1 1 d . . . . .
C145 C 0.1476(9) 0.853(3) 0.3847(15) 0.066(14) Uiso 1 1 d . . . . .
C146 C 0.0696(11) 1.030(4) 0.3789(18) 0.085(17) Uiso 1 1 d . . . . .
C147 C 0.0303(7) 0.647(2) 0.2188(12) 0.034(10) Uiso 1 1 d . . . . .
C148 C 0.0296(7) 0.572(2) 0.1990(12) 0.036(10) Uiso 1 1 d . . . . .
C149 C 0.0100(8) 0.520(3) 0.1986(13) 0.041(11) Uiso 1 1 d . . . . .
C150 C -0.0101(8) 0.537(3) 0.2195(13) 0.047(12) Uiso 1 1 d . . . . .
C151 C -0.0113(11) 0.620(4) 0.2381(18) 0.083(17) Uiso 1 1 d . . . . .
C152 C 0.0084(9) 0.671(3) 0.2404(15) 0.065(14) Uiso 1 1 d . . . . .
C153 C 0.0101(8) 0.437(3) 0.1753(14) 0.057(13) Uiso 1 1 d . . . . .
C154 C -0.0344(12) 0.643(4) 0.261(2) 0.10(2) Uiso 1 1 d . . . . .
C155 C 0.0432(7) 0.938(2) 0.1597(11) 0.029(9) Uiso 1 1 d . . . . .
C156 C 0.0567(7) 0.983(2) 0.1283(12) 0.034(10) Uiso 1 1 d . . . . .
C157 C 0.0428(7) 1.043(2) 0.1055(12) 0.037(11) Uiso 1 1 d . . . . .
C158 C 0.0208(10) 1.061(3) 0.1197(17) 0.073(15) Uiso 1 1 d . . . . .
C159 C 0.0080(9) 1.025(3) 0.1541(15) 0.062(14) Uiso 1 1 d . . . . .
C160 C 0.0211(8) 0.959(3) 0.1723(13) 0.043(11) Uiso 1 1 d . . . . .
C161 C 0.0527(9) 1.089(3) 0.0721(15) 0.058(13) Uiso 1 1 d . . . . .
C162 C -0.0180(12) 1.044(4) 0.168(2) 0.11(2) Uiso 1 1 d . . . . .
C163 C 0.1281(7) 0.549(2) 0.2160(11) 0.030(10) Uiso 1 1 d . . . . .
C164 C 0.1707(6) 0.566(2) 0.1602(11) 0.026(9) Uiso 1 1 d . . . . .
C165 C 0.1671(7) 0.670(2) 0.2327(11) 0.027(9) Uiso 1 1 d . . . . .
C166 C 0.1254(6) 0.424(2) 0.2586(10) 0.019(8) Uiso 1 1 d . . . . .
C167 C 0.1001(7) 0.429(3) 0.2512(12) 0.040(11) Uiso 1 1 d . . . . .
C168 C 0.0846(8) 0.361(3) 0.2749(14) 0.049(12) Uiso 1 1 d . . . . .
C169 C 0.0962(8) 0.312(3) 0.2972(14) 0.052(12) Uiso 1 1 d . . . . .
C170 C 0.1214(7) 0.303(2) 0.3042(12) 0.038(11) Uiso 1 1 d . . . . .
C171 C 0.1372(7) 0.364(2) 0.2840(11) 0.031(10) Uiso 1 1 d . . . . .
C172 C 0.0553(10) 0.378(3) 0.2694(16) 0.070(15) Uiso 1 1 d . . . . .
C173 C 0.1355(10) 0.253(3) 0.3348(17) 0.076(16) Uiso 1 1 d . . . . .
C174 C 0.2050(7) 0.466(2) 0.1621(11) 0.032(10) Uiso 1 1 d . . . . .
C175 C 0.2021(7) 0.473(2) 0.1190(12) 0.038(10) Uiso 1 1 d . . . . .
C176 C 0.2227(8) 0.429(3) 0.0963(13) 0.046(12) Uiso 1 1 d . . . . .
C177 C 0.2390(8) 0.383(3) 0.1176(13) 0.044(11) Uiso 1 1 d . . . . .
C178 C 0.2383(8) 0.382(3) 0.1580(14) 0.054(13) Uiso 1 1 d . . . . .
C179 C 0.2221(6) 0.4222(19) 0.1808(10) 0.014(8) Uiso 1 1 d . . . . .
C180 C 0.2196(11) 0.440(4) 0.0473(18) 0.086(18) Uiso 1 1 d . . . . .
C181 C 0.2591(9) 0.335(3) 0.1862(15) 0.059(13) Uiso 1 1 d . . . . .
C182 C 0.1923(7) 0.653(2) 0.3005(12) 0.035(10) Uiso 1 1 d . . . . .
C183 C 0.1958(7) 0.732(2) 0.3026(11) 0.029(9) Uiso 1 1 d . . . . .
C184 C 0.2115(8) 0.762(3) 0.3396(14) 0.051(12) Uiso 1 1 d . . . . .
C185 C 0.2192(7) 0.714(2) 0.3701(12) 0.038(10) Uiso 1 1 d . . . . .
C186 C 0.2147(9) 0.629(3) 0.3677(15) 0.058(13) Uiso 1 1 d . . . . .
C187 C 0.2002(8) 0.598(3) 0.3303(13) 0.048(12) Uiso 1 1 d . . . . .
C188 C 0.2164(10) 0.854(3) 0.3394(17) 0.079(16) Uiso 1 1 d . . . . .
C189 C 0.2238(10) 0.577(3) 0.4045(17) 0.077(16) Uiso 1 1 d . . . . .
C190 C 0.1303(6) 0.8788(19) 0.0924(10) 0.015(8) Uiso 1 1 d . . . . .
C191 C 0.1796(6) 0.785(2) 0.1131(10) 0.022(9) Uiso 1 1 d . . . . .
C192 C 0.1574(8) 0.883(3) 0.1768(13) 0.045(11) Uiso 1 1 d . . . . .
C193 C 0.1322(9) 0.987(3) 0.0420(15) 0.058(13) Uiso 1 1 d . . . . .
C194 C 0.1089(7) 0.967(2) 0.0256(12) 0.040(11) Uiso 1 1 d . . . . .
C195 C 0.1006(8) 1.006(3) -0.0114(13) 0.049(12) Uiso 1 1 d . . . . .
C196 C 0.1141(8) 1.061(3) -0.0320(13) 0.047(12) Uiso 1 1 d . . . . .
C197 C 0.1348(8) 1.078(3) -0.0179(13) 0.040(11) Uiso 1 1 d . . . . .
C198 C 0.1477(9) 1.042(3) 0.0195(16) 0.065(14) Uiso 1 1 d . . . . .
C199 C 0.0742(8) 0.984(3) -0.0267(13) 0.045(11) Uiso 1 1 d . . . . .
C200 C 0.1530(14) 1.138(5) -0.042(2) 0.12(3) Uiso 1 1 d . . . . .
C201 C 0.2152(9) 0.828(3) 0.0763(16) 0.066(14) Uiso 1 1 d . . . . .
C202 C 0.2247(13) 0.754(4) 0.086(2) 0.11(2) Uiso 1 1 d . . . . .
C203 C 0.2465(9) 0.730(3) 0.0645(15) 0.061(14) Uiso 1 1 d . . . . .
C204 C 0.2569(10) 0.792(4) 0.0367(18) 0.081(17) Uiso 1 1 d . . . . .
C205 C 0.2468(7) 0.863(3) 0.0299(12) 0.040(11) Uiso 1 1 d . . . . .
C206 C 0.2253(7) 0.890(2) 0.0534(12) 0.039(11) Uiso 1 1 d . . . . .
C207 C 0.2573(12) 0.652(4) 0.073(2) 0.10(2) Uiso 1 1 d . . . . .
C208 C 0.2614(9) 0.932(3) 0.0066(15) 0.063(14) Uiso 1 1 d . . . . .
C209 C 0.1740(7) 1.016(2) 0.2003(11) 0.030(10) Uiso 1 1 d . . . . .
C210 C 0.1705(7) 0.996(2) 0.2406(12) 0.040(11) Uiso 1 1 d . . . . .
C211 C 0.1744(7) 1.058(2) 0.2738(12) 0.036(10) Uiso 1 1 d . . . . .
C212 C 0.1825(8) 1.136(3) 0.2617(14) 0.053(12) Uiso 1 1 d . . . . .
C213 C 0.1875(9) 1.149(3) 0.2245(15) 0.057(13) Uiso 1 1 d . . . . .
C214 C 0.1825(8) 1.092(3) 0.1874(13) 0.047(12) Uiso 1 1 d . . . . .
C215 C 0.1705(10) 1.041(3) 0.3163(17) 0.074(16) Uiso 1 1 d . . . . .
C216 C 0.1966(11) 1.239(4) 0.2109(18) 0.088(18) Uiso 1 1 d . . . . .
O1 O 0.1121(6) 0.622(2) 0.3022(10) 0.068(9) Uiso 1 1 d . . . . .
C217 C 0.1149(10) 0.533(3) 0.3573(17) 0.078(16) Uiso 1 1 d . . . . .
C218 C 0.1294(10) 0.587(3) 0.3308(17) 0.074(16) Uiso 1 1 d . . . . .
C219 C 0.0883(13) 0.571(4) 0.355(2) 0.11(2) Uiso 1 1 d . . . . .
C220 C 0.0832(10) 0.611(3) 0.3126(16) 0.070(15) Uiso 1 1 d . . . . .
O2 O 0.3801(5) 0.4803(15) 0.3035(8) 0.035(7) Uiso 1 1 d . . . . .
C221 C 0.3664(10) 0.543(3) 0.3237(17) 0.075(16) Uiso 1 1 d . . . . .
C222 C 0.3712(16) 0.614(5) 0.291(3) 0.14(3) Uiso 1 1 d . . . . .
C223 C 0.3945(13) 0.600(4) 0.280(2) 0.10(2) Uiso 1 1 d . . . . .
C224 C 0.3943(9) 0.506(3) 0.2761(16) 0.064(14) Uiso 1 1 d . . . . .
O3 O 0.1504(5) 0.7962(17) 0.0081(8) 0.045(7) Uiso 1 1 d . . . . .
C225 C 0.1705(10) 0.836(3) -0.0093(17) 0.078(17) Uiso 1 1 d . . . . .
C226 C 0.1634(13) 0.841(4) -0.059(2) 0.11(2) Uiso 1 1 d . . . . .
C227 C 0.1319(9) 0.839(3) -0.0600(15) 0.064(14) Uiso 1 1 d . . . . .
C228 C 0.1303(8) 0.775(3) -0.0203(14) 0.054(13) Uiso 1 1 d . . . . .
O4 O 0.3723(5) 0.8788(17) 0.3807(8) 0.045(7) Uiso 1 1 d . . . . .
C229 C 0.3705(7) 0.800(2) 0.3581(12) 0.040(11) Uiso 1 1 d . . . . .
C230 C 0.3787(11) 0.735(4) 0.3907(18) 0.084(17) Uiso 1 1 d . . . . .
C231 C 0.3797(11) 0.778(4) 0.4309(18) 0.084(17) Uiso 1 1 d . . . . .
C232 C 0.3686(7) 0.861(3) 0.4196(13) 0.042(11) Uiso 1 1 d . . . . .
O5 O 0.2877(6) 0.1181(19) 0.2937(9) 0.057(8) Uiso 1 1 d . . . . .
C233 C 0.2730(9) 0.052(3) 0.2965(16) 0.066(14) Uiso 1 1 d . . . . .
C234 C 0.2477(19) 0.084(6) 0.275(3) 0.17(4) Uiso 1 1 d . . . . .
C235 C 0.2484(12) 0.171(4) 0.268(2) 0.096(19) Uiso 1 1 d . . . . .
C236 C 0.2766(10) 0.189(3) 0.2716(17) 0.075(16) Uiso 1 1 d . . . . .
O6 O 0.3963(5) 0.0969(18) 0.1955(9) 0.053(8) Uiso 1 1 d . . . . .
C237 C 0.3810(8) 0.059(3) 0.1670(14) 0.053(12) Uiso 1 1 d . . . . .
C238 C 0.3925(13) 0.037(4) 0.128(2) 0.11(2) Uiso 1 1 d . . . . .
C239 C 0.4202(9) 0.067(3) 0.1393(15) 0.063(14) Uiso 1 1 d . . . . .
C240 C 0.4198(10) 0.093(3) 0.1803(16) 0.070(15) Uiso 1 1 d . . . . .
O7 O 0.4692(6) 0.1991(19) 0.3909(9) 0.058(9) Uiso 1 1 d . . . . .
C241 C 0.4761(9) 0.126(3) 0.4123(15) 0.063(14) Uiso 1 1 d . . . . .
C242 C 0.5037(10) 0.116(3) 0.4067(17) 0.077(16) Uiso 1 1 d . . . . .
C243 C 0.5123(9) 0.188(3) 0.3790(15) 0.064(14) Uiso 1 1 d . . . . .
C244 C 0.4917(8) 0.244(3) 0.3770(14) 0.051(12) Uiso 1 1 d . . . . .
O8 O 0.0321(5) 0.7022(17) 0.1117(8) 0.044(7) Uiso 1 1 d . . . . .
C245 C 0.0223(9) 0.634(3) 0.0890(15) 0.062(14) Uiso 1 1 d . . . . .
C246 C -0.0050(11) 0.642(4) 0.0949(19) 0.089(18) Uiso 1 1 d . . . . .
C247 C -0.0097(10) 0.724(4) 0.0990(18) 0.082(17) Uiso 1 1 d . . . . .
C248 C 0.0152(8) 0.759(3) 0.1225(13) 0.047(12) Uiso 1 1 d . . . . .
O9 O 0.1096(5) 0.0111(18) 0.1857(9) 0.054(8) Uiso 1 1 d . . . . .
C249 C 0.0994(7) 0.021(3) 0.2273(13) 0.042(11) Uiso 1 1 d . . . . .
C250 C 0.1069(13) 0.100(4) 0.248(2) 0.11(2) Uiso 1 1 d . . . . .
C251 C 0.1169(11) 0.145(4) 0.2007(19) 0.093(19) Uiso 1 1 d . . . . .
C252 C 0.1112(9) 0.084(3) 0.1704(16) 0.068(15) Uiso 1 1 d . . . . .
O10 O 0.8937(13) 0.713(4) 0.014(2) 0.19(3) Uiso 1 1 d . . . . .
C253 C 0.906(2) 0.724(7) 0.060(4) 0.21(5) Uiso 1 1 d . . . . .
C254 C 0.9307(18) 0.721(6) 0.049(3) 0.16(3) Uiso 1 1 d . . . . .
C255 C 0.9347(14) 0.771(5) 0.013(3) 0.12(2) Uiso 1 1 d . . . . .
C256 C 0.9147(18) 0.745(6) -0.015(3) 0.16(3) Uiso 1 1 d . . . . .
O11 O 0.2136(7) 0.798(2) 0.2035(12) 0.093(12) Uiso 1 1 d . . . . .
C257 C 0.2247(11) 0.874(4) 0.2163(19) 0.088(18) Uiso 1 1 d . . . . .
C258 C 0.2488(14) 0.867(5) 0.229(2) 0.12(2) Uiso 1 1 d . . . . .
C259 C 0.2544(14) 0.774(5) 0.205(2) 0.13(3) Uiso 1 1 d . . . . .
C260 C 0.2291(11) 0.733(4) 0.2017(17) 0.078(16) Uiso 1 1 d . . . . .
O12 O 0.1417(5) 0.4056(18) 0.1202(9) 0.050(8) Uiso 1 1 d . . . . .
C261 C 0.1443(6) 0.3904(19) 0.0827(10) 0.013(8) Uiso 1 1 d . . . . .
C262 C 0.1524(13) 0.294(4) 0.085(2) 0.11(2) Uiso 1 1 d . . . . .
C263 C 0.1435(10) 0.265(3) 0.1250(17) 0.075(16) Uiso 1 1 d . . . . .
C264 C 0.1442(10) 0.345(4) 0.1475(18) 0.080(17) Uiso 1 1 d . . . . .
O13 O 0.3312(7) 0.286(2) 0.4739(11) 0.081(11) Uiso 1 1 d . . . . .
C265 C 0.3467(14) 0.289(5) 0.513(2) 0.13(3) Uiso 1 1 d . . . . .
C266 C 0.3334(9) 0.362(3) 0.5291(15) 0.065(14) Uiso 1 1 d . . . . .
C267 C 0.3075(15) 0.371(5) 0.518(2) 0.13(3) Uiso 1 1 d . . . . .
C268 C 0.3050(13) 0.323(4) 0.475(2) 0.11(2) Uiso 1 1 d . . . . .
C701 C 0.3093(19) 0.810(6) 0.117(3) 0.15(3) Uiso 1 1 d . . . . .
C702 C 0.3043(17) 0.881(6) 0.089(3) 0.15(3) Uiso 1 1 d . . . . .
C703 C 0.3289(15) 0.945(5) 0.093(2) 0.13(3) Uiso 1 1 d . . . . .
C704 C 0.3456(15) 0.890(5) 0.110(3) 0.13(3) Uiso 1 1 d . . . . .
C705 C 0.332(2) 0.826(7) 0.112(3) 0.19(4) Uiso 1 1 d . . . . .
C710 C 0.4375(16) 0.737(5) 0.518(3) 0.14(3) Uiso 1 1 d . . . . .
C711 C 0.4526(13) 0.668(5) 0.528(2) 0.11(2) Uiso 1 1 d . . . . .
C712 C 0.4475(17) 0.636(6) 0.570(3) 0.15(3) Uiso 1 1 d . . . . .
C713 C 0.4195(14) 0.695(5) 0.578(2) 0.13(3) Uiso 1 1 d . . . . .
C714 C 0.4189(14) 0.795(5) 0.545(2) 0.13(3) Uiso 1 1 d . . . . .
C810 C 0.2461(9) 0.230(3) 0.0393(15) 0.060(14) Uiso 1 1 d . . . . .
C811 C 0.222(3) 0.183(9) 0.038(5) 0.29(7) Uiso 1 1 d . . . . .
C812 C 0.2356(17) 0.213(6) -0.006(3) 0.16(3) Uiso 1 1 d . . . . .


_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
Ni1 P2 2.124(9) . ?
Ni1 P4 2.145(10) . ?
Ni1 P3 2.160(9) . ?
Ni1 P1 2.166(9) . ?
P1 C1 1.87(3) . ?
P1 C2 1.91(3) . ?
P1 C3 1.92(3) . ?
P2 C28 1.86(3) . ?
P2 C30 1.90(3) . ?
P2 C29 1.93(3) . ?
P3 C57 1.83(3) . ?
P3 C56 1.89(3) . ?
P3 C55 1.93(3) . ?
P3 Mo3 2.958(9) . ?
P4 C84 1.88(4) . ?
P4 C83 1.87(4) . ?
P4 C82 1.90(3) . ?
Mo1 N4 1.68(3) . ?
Mo1 N2 1.96(3) . ?
Mo1 N1 1.97(2) . ?
Mo1 N3 1.98(2) . ?
Mo2 N8 1.62(3) . ?
Mo2 N5 1.94(3) . ?
Mo2 N6 1.96(3) . ?
Mo2 N7 1.98(3) . ?
Mo3 N12 1.61(3) . ?
Mo3 N10 1.93(3) . ?
Mo3 N9 1.97(3) . ?
Mo3 N11 1.98(3) . ?
Mo4 N16 1.67(4) . ?
Mo4 N15 1.91(3) . ?
Mo4 N14 1.95(3) . ?
Mo4 N13 2.06(3) . ?
N1 C4 1.37(4) . ?
N1 C1 1.42(4) . ?
N2 C12 1.41(4) . ?
N2 C2 1.57(4) . ?
N3 C3 1.33(4) . ?
N3 C20 1.49(4) . ?
N5 C31 1.43(5) . ?
N5 C28 1.52(4) . ?
N6 C39 1.37(4) . ?
N6 C29 1.49(4) . ?
N7 C30 1.38(4) . ?
N7 C47 1.48(4) . ?
N9 C58 1.38(4) . ?
N9 C55 1.47(4) . ?
N10 C66 1.41(4) . ?
N10 C56 1.50(4) . ?
N11 C74 1.39(4) . ?
N11 C57 1.56(4) . ?
N13 C93 1.35(5) . ?
N13 C82 1.41(4) . ?
N14 C83 1.37(5) . ?
N14 C85 1.48(5) . ?
N15 C84 1.53(5) . ?
N15 C101 1.63(6) . ?
C4 C9 1.37(5) . ?
C4 C5 1.43(5) . ?
C5 C6 1.40(5) . ?
C6 C7 1.38(5) . ?
C6 C10 1.42(5) . ?
C7 C8 1.43(6) . ?
C8 C9 1.45(6) . ?
C8 C11 1.65(7) . ?
C12 C13 1.37(5) . ?
C12 C17 1.38(5) . ?
C13 C14 1.40(5) . ?
C14 C15 1.40(6) . ?
C14 C18 1.59(6) . ?
C15 C16 1.23(6) . ?
C16 C17 1.45(5) . ?
C16 C19 1.57(7) . ?
C20 C21 1.35(4) . ?
C20 C25 1.37(4) . ?
C21 C22 1.35(5) . ?
C22 C23 1.31(5) . ?
C22 C26 1.67(6) . ?
C23 C24 1.38(5) . ?
C24 C25 1.43(4) . ?
C24 C27 1.46(5) . ?
C31 C36 1.36(5) . ?
C31 C32 1.39(5) . ?
C32 C33 1.38(5) . ?
C33 C37 1.43(6) . ?
C33 C34 1.50(6) . ?
C34 C35 1.28(6) . ?
C35 C36 1.59(6) . ?
C35 C38 1.72(7) . ?
C39 C44 1.31(5) . ?
C39 C40 1.46(5) . ?
C40 C41 1.38(5) . ?
C41 C42 1.41(5) . ?
C41 C45 1.55(6) . ?
C42 C43 1.41(5) . ?
C43 C44 1.35(5) . ?
C43 C46 1.60(5) . ?
C47 C48 1.34(5) . ?
C47 C52 1.43(4) . ?
C48 C49 1.41(5) . ?
C49 C50 1.46(5) . ?
C49 C53 1.54(6) . ?
C50 C51 1.29(5) . ?
C51 C54 1.51(6) . ?
C51 C52 1.52(5) . ?
C58 C59 1.37(5) . ?
C58 C63 1.52(6) . ?
C59 C60 1.37(5) . ?
C60 C61 1.38(5) . ?
C60 C64 1.59(6) . ?
C61 C62 1.24(6) . ?
C62 C63 1.48(7) . ?
C62 C65 1.61(8) . ?
C66 C71 1.39(5) . ?
C66 C67 1.47(5) . ?
C67 C68 1.41(5) . ?
C68 C69 1.42(5) . ?
C68 C72 1.45(5) . ?
C69 C70 1.39(6) . ?
C70 C71 1.43(7) . ?
C70 C73 1.47(8) . ?
C74 C79 1.37(5) . ?
C74 C75 1.40(5) . ?
C75 C76 1.50(5) . ?
C76 C77 1.37(6) . ?
C76 C80 1.51(6) . ?
C77 C78 1.31(5) . ?
C78 C79 1.49(6) . ?
C78 C81 1.51(7) . ?
C85 C90 1.45(6) . ?
C85 C86 1.48(6) . ?
C86 C87 1.46(6) . ?
C87 C88 1.36(7) . ?
C87 C91 1.56(7) . ?
C88 C89 1.46(7) . ?
C89 C92 1.46(7) . ?
C89 C90 1.49(7) . ?
C93 C94 1.35(5) . ?
C93 C98 1.43(6) . ?
C94 C95 1.43(6) . ?
C95 C96 1.33(6) . ?
C95 C99 1.63(6) . ?
C96 C97 1.43(6) . ?
C97 C98 1.38(5) . ?
C97 C100 1.58(8) . ?
C101 C102 1.25(7) . ?
C101 C106 1.72(9) . ?
C102 C103 1.52(8) . ?
C103 C107 1.33(9) . ?
C103 C104 1.35(10) . ?
C104 C105 1.41(10) . ?
C105 C106 1.38(8) . ?
C105 C108 1.56(11) . ?
Ni2 P6 2.141(10) . ?
Ni2 P8 2.139(10) . ?
Ni2 P5 2.148(10) . ?
Ni2 P7 2.180(10) . ?
P5 C111 1.87(4) . ?
P5 C110 1.86(4) . ?
P5 C109 1.91(3) . ?
P6 C136 1.89(4) . ?
P6 C137 1.93(4) . ?
P6 C138 1.97(4) . ?
P7 C165 1.82(4) . ?
P7 C163 1.89(4) . ?
P7 C164 1.90(4) . ?
P8 C192 1.83(4) . ?
P8 C190 1.94(3) . ?
P8 C191 1.96(3) . ?
Mo5 N20 1.62(4) . ?
Mo5 N19 1.91(3) . ?
Mo5 N18 1.93(3) . ?
Mo5 N17 2.00(3) . ?
Mo6 N24 1.69(3) . ?
Mo6 N22 1.90(3) . ?
Mo6 N23 1.93(3) . ?
Mo6 N21 1.94(3) . ?
Mo7 N28 1.66(3) . ?
Mo7 N26 1.95(3) . ?
Mo7 N27 1.98(3) . ?
Mo7 N25 1.98(3) . ?
Mo8 N32 1.69(4) . ?
Mo8 N30 1.88(3) . ?
Mo8 N29 1.92(3) . ?
Mo8 N31 2.03(3) . ?
N17 C112 1.45(5) . ?
N17 C109 1.60(4) . ?
N18 C110 1.47(5) . ?
N18 C120 1.50(5) . ?
N19 C111 1.44(5) . ?
N19 C128 1.52(5) . ?
N21 C139 1.43(5) . ?
N21 C136 1.55(5) . ?
N22 C147 1.46(5) . ?
N22 C137 1.48(5) . ?
N23 C155 1.41(5) . ?
N23 C138 1.60(5) . ?
N25 C166 1.40(4) . ?
N25 C163 1.51(5) . ?
N26 C164 1.42(4) . ?
N26 C174 1.50(5) . ?
N27 C182 1.43(5) . ?
N27 C165 1.50(4) . ?
N29 C193 1.45(5) . ?
N29 C190 1.52(4) . ?
N30 C191 1.39(4) . ?
N30 C201 1.57(6) . ?
N31 C209 1.41(5) . ?
N31 C192 1.42(5) . ?
C112 C113 1.35(6) . ?
C112 C117 1.38(6) . ?
C113 C114 1.49(7) . ?
C114 C115 1.32(7) . ?
C114 C118 1.49(7) . ?
C115 C116 1.37(6) . ?
C116 C117 1.39(6) . ?
C116 C119 1.53(6) . ?
C120 C121 1.35(5) . ?
C120 C125 1.38(6) . ?
C121 C122 1.37(6) . ?
C122 C123 1.48(6) . ?
C122 C126 1.61(7) . ?
C123 C124 1.45(6) . ?
C124 C127 1.44(7) . ?
C124 C125 1.44(7) . ?
C128 C129 1.29(5) . ?
C128 C133 1.40(5) . ?
C129 C130 1.50(5) . ?
C130 C131 1.31(5) . ?
C130 C134 1.58(5) . ?
C131 C132 1.34(6) . ?
C132 C135 1.45(7) . ?
C132 C133 1.46(6) . ?
C139 C144 1.38(6) . ?
C139 C140 1.39(5) . ?
C140 C141 1.42(5) . ?
C141 C142 1.44(6) . ?
C141 C145 1.53(6) . ?
C142 C143 1.42(6) . ?
C143 C144 1.42(6) . ?
C143 C146 1.53(7) . ?
C147 C148 1.40(5) . ?
C147 C152 1.46(6) . ?
C148 C149 1.36(5) . ?
C149 C150 1.35(6) . ?
C149 C153 1.56(6) . ?
C150 C151 1.49(7) . ?
C151 C152 1.36(7) . ?
C151 C154 1.54(8) . ?
C155 C160 1.34(5) . ?
C155 C156 1.48(5) . ?
C156 C157 1.43(5) . ?
C157 C158 1.34(6) . ?
C157 C161 1.45(6) . ?
C158 C159 1.47(7) . ?
C159 C160 1.41(6) . ?
C159 C162 1.53(8) . ?
C166 C167 1.39(5) . ?
C166 C171 1.41(5) . ?
C167 C168 1.62(6) . ?
C168 C169 1.23(6) . ?
C168 C172 1.61(7) . ?
C169 C170 1.38(6) . ?
C170 C173 1.46(7) . ?
C170 C171 1.51(5) . ?
C174 C179 1.29(5) . ?
C174 C175 1.39(5) . ?
C175 C176 1.55(6) . ?
C176 C177 1.32(6) . ?
C176 C180 1.59(7) . ?
C177 C178 1.30(6) . ?
C178 C179 1.35(5) . ?
C178 C181 1.61(6) . ?
C182 C183 1.32(5) . ?
C182 C187 1.37(6) . ?
C183 C184 1.51(6) . ?
C184 C185 1.31(6) . ?
C184 C188 1.53(7) . ?
C185 C186 1.43(6) . ?
C186 C187 1.49(6) . ?
C186 C189 1.52(7) . ?
C193 C194 1.38(6) . ?
C193 C198 1.46(7) . ?
C194 C195 1.41(6) . ?
C195 C196 1.36(6) . ?
C195 C199 1.53(6) . ?
C196 C197 1.22(5) . ?
C197 C198 1.48(6) . ?
C197 C200 1.63(8) . ?
C201 C202 1.36(8) . ?
C201 C206 1.40(6) . ?
C202 C203 1.47(8) . ?
C203 C207 1.43(8) . ?
C203 C204 1.50(7) . ?
C204 C205 1.31(7) . ?
C205 C206 1.50(6) . ?
C205 C208 1.60(6) . ?
C209 C210 1.36(5) . ?
C209 C214 1.41(6) . ?
C210 C211 1.49(6) . ?
C211 C212 1.42(6) . ?
C211 C215 1.42(6) . ?
C212 C213 1.26(6) . ?
C213 C214 1.53(6) . ?
C213 C216 1.63(8) . ?
O1 C218 1.40(6) . ?
O1 C220 1.64(6) . ?
C217 C218 1.49(7) . ?
C217 C219 1.57(8) . ?
C219 C220 1.53(8) . ?
O2 C224 1.28(5) . ?
O2 C221 1.45(6) . ?
C221 C222 1.60(9) . ?
C222 C223 1.36(9) . ?
C223 C224 1.57(8) . ?
O3 C225 1.42(6) . ?
O3 C228 1.43(5) . ?
C225 C226 1.62(8) . ?
C226 C227 1.71(8) . ?
C227 C228 1.66(7) . ?
O4 C232 1.31(5) . ?
O4 C229 1.49(5) . ?
C229 C230 1.55(7) . ?
C230 C231 1.47(8) . ?
C231 C232 1.53(7) . ?
O5 C233 1.35(6) . ?
O5 C236 1.48(6) . ?
C233 C234 1.58(10) . ?
C234 C235 1.47(11) . ?
C235 C236 1.56(8) . ?
O6 C237 1.36(5) . ?
O6 C240 1.39(6) . ?
C237 C238 1.47(8) . ?
C238 C239 1.60(8) . ?
C239 C240 1.39(7) . ?
O7 C241 1.42(6) . ?
O7 C244 1.52(5) . ?
C241 C242 1.53(7) . ?
C242 C243 1.57(7) . ?
C243 C244 1.45(6) . ?
O8 C248 1.37(5) . ?
O8 C245 1.44(5) . ?
C245 C246 1.51(7) . ?
C246 C247 1.40(8) . ?
C247 C248 1.61(7) . ?
O9 C252 1.31(6) . ?
O9 C249 1.49(5) . ?
C249 C250 1.50(8) . ?
C250 C251 1.80(9) . ?
C251 C252 1.42(8) . ?
O10 C253 1.60(12) . ?
O10 C256 1.59(10) . ?
C253 C254 1.42(12) . ?
C254 C255 1.44(11) . ?
C255 C256 1.44(11) . ?
O11 C260 1.37(6) . ?
O11 C257 1.43(7) . ?
C257 C258 1.35(8) . ?
C258 C259 1.75(10) . ?
C259 C260 1.53(9) . ?
O12 C261 1.25(4) . ?
O12 C264 1.33(6) . ?
C261 C262 1.65(8) . ?
C262 C263 1.49(8) . ?
C263 C264 1.51(8) . ?
O13 C265 1.48(8) . ?
O13 C268 1.55(7) . ?
C265 C266 1.51(9) . ?
C266 C267 1.44(8) . ?
C267 C268 1.60(10) . ?
C701 C705 1.26(12) . ?
C701 C702 1.49(11) . ?
C702 C703 1.70(11) . ?
C702 C705 1.85(14) . ?
C703 C704 1.38(10) . ?
C703 C705 2.05(14) . ?
C704 C705 1.30(12) . ?
C710 C711 1.43(10) . ?
C710 C714 1.67(11) . ?
C711 C712 1.50(10) . ?
C712 C713 1.84(11) . ?
C713 C714 1.98(11) . ?
C810 C811 1.52(15) . ?
C810 C812 1.55(10) . ?
C811 C812 1.71(16) . ?

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
P2 Ni1 P4 110.3(4) . . ?
P2 Ni1 P3 111.0(4) . . ?
P4 Ni1 P3 110.2(4) . . ?
P2 Ni1 P1 108.2(4) . . ?
P4 Ni1 P1 109.0(4) . . ?
P3 Ni1 P1 108.1(4) . . ?
C1 P1 C2 104.9(14) . . ?
C1 P1 C3 101.9(13) . . ?
C2 P1 C3 105.2(14) . . ?
C1 P1 Ni1 113.1(9) . . ?
C2 P1 Ni1 110.5(11) . . ?
C3 P1 Ni1 120.0(10) . . ?
C28 P2 C30 104.0(13) . . ?
C28 P2 C29 107.5(13) . . ?
C30 P2 C29 102.5(14) . . ?
C28 P2 Ni1 116.1(10) . . ?
C30 P2 Ni1 113.2(10) . . ?
C29 P2 Ni1 112.3(10) . . ?
C57 P3 C56 104.1(14) . . ?
C57 P3 C55 105.2(14) . . ?
C56 P3 C55 107.9(13) . . ?
C57 P3 Ni1 114.6(11) . . ?
C56 P3 Ni1 113.5(10) . . ?
C55 P3 Ni1 110.9(10) . . ?
C57 P3 Mo3 67.7(10) . . ?
C56 P3 Mo3 66.9(9) . . ?
C55 P3 Mo3 66.5(9) . . ?
Ni1 P3 Mo3 177.1(4) . . ?
C84 P4 C83 102.8(18) . . ?
C84 P4 C82 105.3(17) . . ?
C83 P4 C82 101.9(15) . . ?
C84 P4 Ni1 112.8(14) . . ?
C83 P4 Ni1 117.4(12) . . ?
C82 P4 Ni1 114.9(10) . . ?
N4 Mo1 N2 112.4(12) . . ?
N4 Mo1 N1 113.9(12) . . ?
N2 Mo1 N1 107.7(10) . . ?
N4 Mo1 N3 112.7(12) . . ?
N2 Mo1 N3 104.4(10) . . ?
N1 Mo1 N3 105.0(10) . . ?
N8 Mo2 N5 111.7(12) . . ?
N8 Mo2 N6 112.3(12) . . ?
N5 Mo2 N6 108.7(11) . . ?
N8 Mo2 N7 113.9(12) . . ?
N5 Mo2 N7 102.4(11) . . ?
N6 Mo2 N7 107.3(10) . . ?
N12 Mo3 N10 113.2(14) . . ?
N12 Mo3 N9 110.7(14) . . ?
N10 Mo3 N9 109.9(12) . . ?
N12 Mo3 N11 110.4(14) . . ?
N10 Mo3 N11 106.8(11) . . ?
N9 Mo3 N11 105.4(11) . . ?
N12 Mo3 P3 178.5(12) . . ?
N10 Mo3 P3 68.3(9) . . ?
N9 Mo3 P3 68.6(8) . . ?
N11 Mo3 P3 68.8(8) . . ?
N16 Mo4 N15 110.3(18) . . ?
N16 Mo4 N14 115.0(18) . . ?
N15 Mo4 N14 104.8(14) . . ?
N16 Mo4 N13 111.7(17) . . ?
N15 Mo4 N13 107.3(13) . . ?
N14 Mo4 N13 107.3(13) . . ?
C4 N1 C1 120(2) . . ?
C4 N1 Mo1 134(2) . . ?
C1 N1 Mo1 106.0(17) . . ?
C12 N2 C2 113(2) . . ?
C12 N2 Mo1 137(2) . . ?
C2 N2 Mo1 110.4(18) . . ?
C3 N3 C20 119(2) . . ?
C3 N3 Mo1 111(2) . . ?
C20 N3 Mo1 129.5(19) . . ?
C31 N5 C28 116(3) . . ?
C31 N5 Mo2 133(2) . . ?
C28 N5 Mo2 110.3(19) . . ?
C39 N6 C29 115(3) . . ?
C39 N6 Mo2 135(2) . . ?
C29 N6 Mo2 109.2(19) . . ?
C30 N7 C47 119(3) . . ?
C30 N7 Mo2 108.6(19) . . ?
C47 N7 Mo2 132(2) . . ?
C58 N9 C55 111(3) . . ?
C58 N9 Mo3 141(2) . . ?
C55 N9 Mo3 108.7(19) . . ?
C66 N10 C56 116(3) . . ?
C66 N10 Mo3 134(2) . . ?
C56 N10 Mo3 109.4(19) . . ?
C74 N11 C57 118(3) . . ?
C74 N11 Mo3 136(2) . . ?
C57 N11 Mo3 105.3(18) . . ?
C93 N13 C82 120(3) . . ?
C93 N13 Mo4 133(3) . . ?
C82 N13 Mo4 105(2) . . ?
C83 N14 C85 119(3) . . ?
C83 N14 Mo4 108(2) . . ?
C85 N14 Mo4 132(3) . . ?
C84 N15 C101 107(3) . . ?
C84 N15 Mo4 108(3) . . ?
C101 N15 Mo4 145(3) . . ?
N1 C1 P1 121.7(19) . . ?
N2 C2 P1 112(2) . . ?
N3 C3 P1 119(2) . . ?
N1 C4 C9 120(3) . . ?
N1 C4 C5 123(3) . . ?
C9 C4 C5 117(3) . . ?
C6 C5 C4 123(3) . . ?
C7 C6 C5 120(3) . . ?
C7 C6 C10 123(3) . . ?
C5 C6 C10 117(3) . . ?
C6 C7 C8 118(4) . . ?
C7 C8 C9 121(4) . . ?
C7 C8 C11 120(4) . . ?
C9 C8 C11 119(4) . . ?
C4 C9 C8 121(4) . . ?
C13 C12 C17 120(3) . . ?
C13 C12 N2 124(3) . . ?
C17 C12 N2 116(3) . . ?
C12 C13 C14 120(3) . . ?
C15 C14 C13 116(4) . . ?
C15 C14 C18 128(4) . . ?
C13 C14 C18 116(3) . . ?
C16 C15 C14 127(5) . . ?
C15 C16 C17 119(4) . . ?
C15 C16 C19 122(4) . . ?
C17 C16 C19 119(4) . . ?
C12 C17 C16 119(3) . . ?
C21 C20 C25 121(3) . . ?
C21 C20 N3 120(3) . . ?
C25 C20 N3 119(3) . . ?
C22 C21 C20 118(3) . . ?
C23 C22 C21 125(3) . . ?
C23 C22 C26 117(3) . . ?
C21 C22 C26 117(3) . . ?
C22 C23 C24 119(3) . . ?
C23 C24 C25 119(3) . . ?
C23 C24 C27 121(3) . . ?
C25 C24 C27 121(3) . . ?
C20 C25 C24 118(3) . . ?
N5 C28 P2 114(2) . . ?
N6 C29 P2 115(2) . . ?
N7 C30 P2 120(2) . . ?
C36 C31 C32 126(3) . . ?
C36 C31 N5 117(3) . . ?
C32 C31 N5 116(3) . . ?
C33 C32 C31 123(3) . . ?
C32 C33 C37 128(4) . . ?
C32 C33 C34 116(4) . . ?
C37 C33 C34 115(4) . . ?
C35 C34 C33 116(4) . . ?
C34 C35 C36 129(4) . . ?
C34 C35 C38 123(4) . . ?
C36 C35 C38 108(4) . . ?
C31 C36 C35 107(3) . . ?
C44 C39 N6 122(3) . . ?
C44 C39 C40 118(3) . . ?
N6 C39 C40 119(3) . . ?
C41 C40 C39 119(3) . . ?
C40 C41 C42 121(3) . . ?
C40 C41 C45 119(3) . . ?
C42 C41 C45 120(3) . . ?
C43 C42 C41 115(3) . . ?
C44 C43 C42 124(3) . . ?
C44 C43 C46 123(3) . . ?
C42 C43 C46 114(3) . . ?
C39 C44 C43 122(3) . . ?
C48 C47 C52 126(3) . . ?
C48 C47 N7 118(3) . . ?
C52 C47 N7 116(3) . . ?
C47 C48 C49 117(3) . . ?
C48 C49 C50 121(3) . . ?
C48 C49 C53 120(3) . . ?
C50 C49 C53 119(3) . . ?
C51 C50 C49 120(4) . . ?
C50 C51 C54 123(4) . . ?
C50 C51 C52 123(4) . . ?
C54 C51 C52 114(3) . . ?
C47 C52 C51 113(3) . . ?
N9 C55 P3 116(2) . . ?
N10 C56 P3 115(2) . . ?
N11 C57 P3 118(2) . . ?
C59 C58 N9 128(3) . . ?
C59 C58 C63 120(3) . . ?
N9 C58 C63 112(3) . . ?
C60 C59 C58 119(3) . . ?
C59 C60 C61 123(4) . . ?
C59 C60 C64 114(3) . . ?
C61 C60 C64 123(4) . . ?
C62 C61 C60 120(5) . . ?
C61 C62 C63 126(5) . . ?
C61 C62 C65 118(5) . . ?
C63 C62 C65 111(5) . . ?
C62 C63 C58 112(4) . . ?
C71 C66 N10 121(3) . . ?
C71 C66 C67 118(3) . . ?
N10 C66 C67 120(3) . . ?
C68 C67 C66 120(3) . . ?
C69 C68 C67 118(4) . . ?
C69 C68 C72 120(4) . . ?
C67 C68 C72 121(4) . . ?
C70 C69 C68 124(4) . . ?
C69 C70 C71 116(5) . . ?
C69 C70 C73 128(5) . . ?
C71 C70 C73 116(5) . . ?
C66 C71 C70 123(4) . . ?
C79 C74 N11 117(3) . . ?
C79 C74 C75 121(4) . . ?
N11 C74 C75 121(3) . . ?
C74 C75 C76 118(3) . . ?
C77 C76 C75 119(4) . . ?
C77 C76 C80 125(4) . . ?
C75 C76 C80 116(4) . . ?
C78 C77 C76 121(4) . . ?
C77 C78 C79 123(4) . . ?
C77 C78 C81 120(4) . . ?
C79 C78 C81 116(4) . . ?
C74 C79 C78 117(3) . . ?
N13 C82 P4 122(2) . . ?
N14 C83 P4 122(3) . . ?
N15 C84 P4 117(3) . . ?
C90 C85 N14 119(4) . . ?
C90 C85 C86 125(4) . . ?
N14 C85 C86 115(3) . . ?
C87 C86 C85 110(4) . . ?
C88 C87 C86 126(5) . . ?
C88 C87 C91 120(5) . . ?
C86 C87 C91 111(4) . . ?
C87 C88 C89 123(5) . . ?
C88 C89 C92 135(5) . . ?
C88 C89 C90 115(4) . . ?
C92 C89 C90 110(4) . . ?
C85 C90 C89 118(4) . . ?
N13 C93 C94 119(4) . . ?
N13 C93 C98 124(4) . . ?
C94 C93 C98 117(4) . . ?
C93 C94 C95 120(4) . . ?
C96 C95 C94 122(4) . . ?
C96 C95 C99 118(4) . . ?
C94 C95 C99 118(4) . . ?
C95 C96 C97 118(4) . . ?
C98 C97 C96 117(4) . . ?
C98 C97 C100 120(4) . . ?
C96 C97 C100 123(4) . . ?
C97 C98 C93 123(4) . . ?
C102 C101 N15 118(5) . . ?
C102 C101 C106 142(5) . . ?
N15 C101 C106 100(4) . . ?
C101 C102 C103 109(6) . . ?
C107 C103 C104 121(8) . . ?
C107 C103 C102 128(7) . . ?
C104 C103 C102 110(7) . . ?
C103 C104 C105 139(9) . . ?
C106 C105 C104 119(6) . . ?
C106 C105 C108 110(6) . . ?
C104 C105 C108 130(7) . . ?
C105 C106 C101 100(5) . . ?
P6 Ni2 P8 109.6(4) . . ?
P6 Ni2 P5 109.1(4) . . ?
P8 Ni2 P5 110.0(4) . . ?
P6 Ni2 P7 108.8(4) . . ?
P8 Ni2 P7 111.7(4) . . ?
P5 Ni2 P7 107.6(4) . . ?
C111 P5 C110 105.2(16) . . ?
C111 P5 C109 104.1(15) . . ?
C110 P5 C109 106.8(16) . . ?
C111 P5 Ni2 113.3(12) . . ?
C110 P5 Ni2 115.3(12) . . ?
C109 P5 Ni2 111.3(11) . . ?
C136 P6 C137 106.4(18) . . ?
C136 P6 C138 103.5(18) . . ?
C137 P6 C138 107.5(17) . . ?
C136 P6 Ni2 114.1(14) . . ?
C137 P6 Ni2 113.8(12) . . ?
C138 P6 Ni2 110.8(13) . . ?
C165 P7 C163 104.8(16) . . ?
C165 P7 C164 102.7(16) . . ?
C163 P7 C164 106.3(16) . . ?
C165 P7 Ni2 115.3(12) . . ?
C163 P7 Ni2 112.7(12) . . ?
C164 P7 Ni2 114.0(11) . . ?
C192 P8 C190 106.3(17) . . ?
C192 P8 C191 100.9(17) . . ?
C190 P8 C191 106.4(14) . . ?
C192 P8 Ni2 115.4(14) . . ?
C190 P8 Ni2 111.7(10) . . ?
C191 P8 Ni2 115.1(11) . . ?
N20 Mo5 N19 117.0(15) . . ?
N20 Mo5 N18 111.6(15) . . ?
N19 Mo5 N18 103.9(13) . . ?
N20 Mo5 N17 112.0(15) . . ?
N19 Mo5 N17 105.9(12) . . ?
N18 Mo5 N17 105.5(12) . . ?
N24 Mo6 N22 111.7(14) . . ?
N24 Mo6 N23 108.9(14) . . ?
N22 Mo6 N23 107.3(12) . . ?
N24 Mo6 N21 112.1(14) . . ?
N22 Mo6 N21 106.5(12) . . ?
N23 Mo6 N21 110.2(12) . . ?
N28 Mo7 N26 113.9(13) . . ?
N28 Mo7 N27 111.7(13) . . ?
N26 Mo7 N27 107.8(11) . . ?
N28 Mo7 N25 110.6(13) . . ?
N26 Mo7 N25 106.1(11) . . ?
N27 Mo7 N25 106.3(11) . . ?
N32 Mo8 N30 116.3(15) . . ?
N32 Mo8 N29 110.9(15) . . ?
N30 Mo8 N29 106.4(12) . . ?
N32 Mo8 N31 110.7(15) . . ?
N30 Mo8 N31 105.2(12) . . ?
N29 Mo8 N31 106.7(12) . . ?
C112 N17 C109 118(3) . . ?
C112 N17 Mo5 132(3) . . ?
C109 N17 Mo5 107.1(19) . . ?
C110 N18 C120 118(3) . . ?
C110 N18 Mo5 112(2) . . ?
C120 N18 Mo5 131(2) . . ?
C111 N19 C128 115(3) . . ?
C111 N19 Mo5 111(2) . . ?
C128 N19 Mo5 132(2) . . ?
C139 N21 C136 113(3) . . ?
C139 N21 Mo6 139(2) . . ?
C136 N21 Mo6 108(2) . . ?
C147 N22 C137 111(3) . . ?
C147 N22 Mo6 133(2) . . ?
C137 N22 Mo6 113(2) . . ?
C155 N23 C138 111(3) . . ?
C155 N23 Mo6 141(2) . . ?
C138 N23 Mo6 108(2) . . ?
C166 N25 C163 116(3) . . ?
C166 N25 Mo7 137(2) . . ?
C163 N25 Mo7 105(2) . . ?
C164 N26 C174 117(3) . . ?
C164 N26 Mo7 112(2) . . ?
C174 N26 Mo7 131(2) . . ?
C182 N27 C165 119(3) . . ?
C182 N27 Mo7 136(2) . . ?
C165 N27 Mo7 104(2) . . ?
C193 N29 C190 110(3) . . ?
C193 N29 Mo8 140(3) . . ?
C190 N29 Mo8 110(2) . . ?
C191 N30 C201 110(3) . . ?
C191 N30 Mo8 116(2) . . ?
C201 N30 Mo8 132(3) . . ?
C209 N31 C192 122(3) . . ?
C209 N31 Mo8 132(2) . . ?
C192 N31 Mo8 105(2) . . ?
N17 C109 P5 113(2) . . ?
N18 C110 P5 114(3) . . ?
N19 C111 P5 115(2) . . ?
C113 C112 C117 124(4) . . ?
C113 C112 N17 118(4) . . ?
C117 C112 N17 116(4) . . ?
C112 C113 C114 113(4) . . ?
C115 C114 C118 125(5) . . ?
C115 C114 C113 123(5) . . ?
C118 C114 C113 113(4) . . ?
C114 C115 C116 122(5) . . ?
C115 C116 C117 117(4) . . ?
C115 C116 C119 125(4) . . ?
C117 C116 C119 117(4) . . ?
C112 C117 C116 120(4) . . ?
C121 C120 C125 123(4) . . ?
C121 C120 N18 117(3) . . ?
C125 C120 N18 120(3) . . ?
C120 C121 C122 121(4) . . ?
C121 C122 C123 116(4) . . ?
C121 C122 C126 133(4) . . ?
C123 C122 C126 111(4) . . ?
C124 C123 C122 125(4) . . ?
C127 C124 C125 123(5) . . ?
C127 C124 C123 127(5) . . ?
C125 C124 C123 111(4) . . ?
C120 C125 C124 124(4) . . ?
C129 C128 C133 125(3) . . ?
C129 C128 N19 118(3) . . ?
C133 C128 N19 117(3) . . ?
C128 C129 C130 118(3) . . ?
C131 C130 C129 119(3) . . ?
C131 C130 C134 125(3) . . ?
C129 C130 C134 117(3) . . ?
C130 C131 C132 123(4) . . ?
C131 C132 C135 123(5) . . ?
C131 C132 C133 121(4) . . ?
C135 C132 C133 116(4) . . ?
C128 C133 C132 115(4) . . ?
N21 C136 P6 115(3) . . ?
N22 C137 P6 112(2) . . ?
N23 C138 P6 112(2) . . ?
C144 C139 C140 119(4) . . ?
C144 C139 N21 117(3) . . ?
C140 C139 N21 124(3) . . ?
C139 C140 C141 120(3) . . ?
C140 C141 C142 119(4) . . ?
C140 C141 C145 115(4) . . ?
C142 C141 C145 125(4) . . ?
C143 C142 C141 121(4) . . ?
C144 C143 C142 116(4) . . ?
C144 C143 C146 128(4) . . ?
C142 C143 C146 116(4) . . ?
C139 C144 C143 125(4) . . ?
C148 C147 N22 126(3) . . ?
C148 C147 C152 117(4) . . ?
N22 C147 C152 118(3) . . ?
C149 C148 C147 124(4) . . ?
C150 C149 C148 121(4) . . ?
C150 C149 C153 117(4) . . ?
C148 C149 C153 122(4) . . ?
C149 C150 C151 117(4) . . ?
C152 C151 C150 122(5) . . ?
C152 C151 C154 119(5) . . ?
C150 C151 C154 118(5) . . ?
C151 C152 C147 118(5) . . ?
C160 C155 N23 116(3) . . ?
C160 C155 C156 125(4) . . ?
N23 C155 C156 119(3) . . ?
C157 C156 C155 115(3) . . ?
C158 C157 C156 116(4) . . ?
C158 C157 C161 121(4) . . ?
C156 C157 C161 123(4) . . ?
C157 C158 C159 130(5) . . ?
C160 C159 C158 112(4) . . ?
C160 C159 C162 119(5) . . ?
C158 C159 C162 128(5) . . ?
C155 C160 C159 121(4) . . ?
N25 C163 P7 119(2) . . ?
N26 C164 P7 115(2) . . ?
N27 C165 P7 120(2) . . ?
C167 C166 N25 120(3) . . ?
C167 C166 C171 123(3) . . ?
N25 C166 C171 117(3) . . ?
C166 C167 C168 115(3) . . ?
C169 C168 C172 130(4) . . ?
C169 C168 C167 118(4) . . ?
C172 C168 C167 112(4) . . ?
C168 C169 C170 130(5) . . ?
C169 C170 C173 130(4) . . ?
C169 C170 C171 116(4) . . ?
C173 C170 C171 113(4) . . ?
C166 C171 C170 118(3) . . ?
C179 C174 C175 123(4) . . ?
C179 C174 N26 124(3) . . ?
C175 C174 N26 113(3) . . ?
C174 C175 C176 113(3) . . ?
C177 C176 C175 120(4) . . ?
C177 C176 C180 127(4) . . ?
C175 C176 C180 112(4) . . ?
C178 C177 C176 118(4) . . ?
C177 C178 C179 126(4) . . ?
C177 C178 C181 121(4) . . ?
C179 C178 C181 113(4) . . ?
C174 C179 C178 120(3) . . ?
C183 C182 C187 125(4) . . ?
C183 C182 N27 122(3) . . ?
C187 C182 N27 113(3) . . ?
C182 C183 C184 116(4) . . ?
C185 C184 C183 122(4) . . ?
C185 C184 C188 123(4) . . ?
C183 C184 C188 114(4) . . ?
C184 C185 C186 121(4) . . ?
C185 C186 C187 118(4) . . ?
C185 C186 C189 118(4) . . ?
C187 C186 C189 125(4) . . ?
C182 C187 C186 118(4) . . ?
N29 C190 P8 114(2) . . ?
N30 C191 P8 112(2) . . ?
N31 C192 P8 122(3) . . ?
C194 C193 N29 126(4) . . ?
C194 C193 C198 120(4) . . ?
N29 C193 C198 112(4) . . ?
C193 C194 C195 117(4) . . ?
C196 C195 C194 124(4) . . ?
C196 C195 C199 121(4) . . ?
C194 C195 C199 114(4) . . ?
C197 C196 C195 119(4) . . ?
C196 C197 C198 126(4) . . ?
C196 C197 C200 122(5) . . ?
C198 C197 C200 111(4) . . ?
C193 C198 C197 113(4) . . ?
C202 C201 C206 130(5) . . ?
C202 C201 N30 115(5) . . ?
C206 C201 N30 114(4) . . ?
C201 C202 C203 115(6) . . ?
C207 C203 C204 125(5) . . ?
C207 C203 C202 119(5) . . ?
C204 C203 C202 116(5) . . ?
C205 C204 C203 123(5) . . ?
C204 C205 C206 121(4) . . ?
C204 C205 C208 120(4) . . ?
C206 C205 C208 117(4) . . ?
C201 C206 C205 113(4) . . ?
C210 C209 N31 119(3) . . ?
C210 C209 C214 124(4) . . ?
N31 C209 C214 117(3) . . ?
C209 C210 C211 120(4) . . ?
C212 C211 C215 121(4) . . ?
C212 C211 C210 117(4) . . ?
C215 C211 C210 122(4) . . ?
C213 C212 C211 120(4) . . ?
C212 C213 C214 126(5) . . ?
C212 C213 C216 120(5) . . ?
C214 C213 C216 113(4) . . ?
C209 C214 C213 111(4) . . ?
C218 O1 C220 116(4) . . ?
C218 C217 C219 105(5) . . ?
O1 C218 C217 105(4) . . ?
C220 C219 C217 110(5) . . ?
C219 C220 O1 96(4) . . ?
C224 O2 C221 115(4) . . ?
O2 C221 C222 97(5) . . ?
C223 C222 C221 104(7) . . ?
C222 C223 C224 101(6) . . ?
O2 C224 C223 106(4) . . ?
C225 O3 C228 116(3) . . ?
O3 C225 C226 105(4) . . ?
C225 C226 C227 102(5) . . ?
C228 C227 C226 95(4) . . ?
O3 C228 C227 106(3) . . ?
C232 O4 C229 105(3) . . ?
O4 C229 C230 105(3) . . ?
C231 C230 C229 105(5) . . ?
C230 C231 C232 103(5) . . ?
O4 C232 C231 110(4) . . ?
C233 O5 C236 116(4) . . ?
O5 C233 C234 102(5) . . ?
C235 C234 C233 111(7) . . ?
C234 C235 C236 102(6) . . ?
O5 C236 C235 105(4) . . ?
C237 O6 C240 106(4) . . ?
O6 C237 C238 114(4) . . ?
C237 C238 C239 100(5) . . ?
C240 C239 C238 103(5) . . ?
C239 C240 O6 115(4) . . ?
C241 O7 C244 112(3) . . ?
O7 C241 C242 105(4) . . ?
C241 C242 C243 108(4) . . ?
C244 C243 C242 105(4) . . ?
C243 C244 O7 107(4) . . ?
C248 O8 C245 115(3) . . ?
O8 C245 C246 102(4) . . ?
C247 C246 C245 106(5) . . ?
C246 C247 C248 104(5) . . ?
O8 C248 C247 102(4) . . ?
C252 O9 C249 106(3) . . ?
O9 C249 C250 113(4) . . ?
C249 C250 C251 94(4) . . ?
C252 C251 C250 103(5) . . ?
O9 C252 C251 114(5) . . ?
C253 O10 C256 104(7) . . ?
C254 C253 O10 96(9) . . ?
C253 C254 C255 112(9) . . ?
C256 C255 C254 101(8) . . ?
C255 C256 O10 106(8) . . ?
C260 O11 C257 117(4) . . ?
C258 C257 O11 113(6) . . ?
C257 C258 C259 98(6) . . ?
C260 C259 C258 104(6) . . ?
O11 C260 C259 101(5) . . ?
C261 O12 C264 118(4) . . ?
O12 C261 C262 101(3) . . ?
C263 C262 C261 105(5) . . ?
C262 C263 C264 97(5) . . ?
O12 C264 C263 110(5) . . ?
C265 O13 C268 117(5) . . ?
O13 C265 C266 93(5) . . ?
C267 C266 C265 119(6) . . ?
C266 C267 C268 101(6) . . ?
O13 C268 C267 100(5) . . ?
C705 C701 C702 84(9) . . ?
C701 C702 C703 109(7) . . ?
C701 C702 C705 43(5) . . ?
C703 C702 C705 70(6) . . ?
C704 C703 C702 97(7) . . ?
C704 C703 C705 39(5) . . ?
C702 C703 C705 58(5) . . ?
C705 C704 C703 100(9) . . ?
C704 C705 C701 138(10) . . ?
C704 C705 C702 93(8) . . ?
C701 C705 C702 53(7) . . ?
C704 C705 C703 42(6) . . ?
C701 C705 C703 101(9) . . ?
C702 C705 C703 51(5) . . ?
C711 C710 C714 134(7) . . ?
C710 C711 C712 110(7) . . ?
C711 C712 C713 99(6) . . ?
C712 C713 C714 110(5) . . ?
C710 C714 C713 79(5) . . ?
C811 C810 C812 68(6) . . ?
C810 C811 C812 57(6) . . ?
C810 C812 C811 55(6) . . ?

_refine_diff_density_max         2.843
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.320

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1058906'
_audit_update_record             
;
2015-06-26 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;

_audit_creation_date             2012-04-16T17:56:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H84 Mo4 N16 Ni P4, 6(C4 H8 O)'
_chemical_formula_sum            'C108 H132 Mo4 N16 Ni O6 P4'
_chemical_formula_weight         2316.65
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3'
_symmetry_space_group_name_Hall  'R 3'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   24.8542(12)
_cell_length_b                   24.8542(12)
_cell_length_c                   29.932(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16012.7(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8461
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.15

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7176
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_T_max  0.9493

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_number            60145
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             16009
_reflns_number_gt                14650
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+8.3591P] 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_number_reflns         16009
_refine_ls_number_parameters     835
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.036
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1 1 0.17104(2) 0.01749(15) Uani 1 3 d S . .
Ni2 Ni 0.6667 0.3333 0.01486(2) 0.01943(15) Uani 1 3 d S . .
Mo1 Mo 0.776828(13) 0.863454(13) 0.228562(9) 0.02137(7) Uani 1 1 d . . .
Mo2 Mo 1 1 -0.000643(15) 0.01850(10) Uani 1 3 d S . .
Mo3 Mo 0.753663(13) 0.194737(13) 0.067576(9) 0.02139(7) Uani 1 1 d . . .
Mo4 Mo 0.6667 0.3333 -0.157092(17) 0.02399(11) Uani 1 3 d S . .
P1 P 0.90592(4) 0.94380(4) 0.19512(3) 0.02045(17) Uani 1 1 d . . .
P2 P 1 1 0.09893(5) 0.0190(3) Uani 1 3 d S . .
P3 P 0.70305(4) 0.27554(4) 0.03831(3) 0.02177(18) Uani 1 1 d . . .
P4 P 0.6667 0.3333 -0.05764(5) 0.0226(3) Uani 1 3 d S . .
N1 N 0.81138(13) 0.81464(13) 0.20425(9) 0.0226(6) Uani 1 1 d . . .
N2 N 0.83317(13) 0.91538(13) 0.27566(9) 0.0227(6) Uani 1 1 d . . .
N3 N 0.78108(13) 0.91983(13) 0.18154(10) 0.0236(6) Uani 1 1 d . . .
N4 N 0.70498(14) 0.81803(14) 0.24733(10) 0.0279(7) Uani 1 1 d . . .
N5 N 1.08325(12) 1.03250(13) 0.02386(9) 0.0201(6) Uani 1 1 d . . .
N6 N 1 1 -0.05571(17) 0.0250(11) Uani 1 3 d S . .
N7 N 0.71411(13) 0.21402(13) 0.11598(9) 0.0223(6) Uani 1 1 d . . .
N8 N 0.69064(13) 0.15510(13) 0.02153(9) 0.0228(6) Uani 1 1 d . . .
N9 N 0.81771(13) 0.27380(13) 0.04368(9) 0.0224(6) Uani 1 1 d . . .
N10 N 0.78191(14) 0.14994(14) 0.08389(10) 0.0274(7) Uani 1 1 d . . .
N11 N 0.65037(14) 0.39694(14) -0.13280(10) 0.0251(6) Uani 1 1 d . . .
N12 N 0.6667 0.3333 -0.21230(18) 0.0317(12) Uani 1 3 d S . .
O1 O 0.14960(14) 0.59680(16) 0.25046(10) 0.0476(8) Uani 1 1 d . . .
O2 O 0.82230(14) 0.90523(15) 0.07112(11) 0.0502(8) Uani 1 1 d . . .
O3 O 0.90973(15) 1.08535(14) 0.27831(11) 0.0492(8) Uani 1 1 d . . .
O4 O 0.55403(16) 0.14622(16) 0.10484(12) 0.0581(9) Uani 1 1 d . . .
C1 C 0.87218(16) 0.85875(15) 0.18477(12) 0.0240(7) Uani 1 1 d . . .
H1A H 0.8689 0.8523 0.152 0.029 Uiso 1 1 calc R . .
H1B H 0.9026 0.8471 0.1957 0.029 Uiso 1 1 calc R . .
C2 C 0.89606(15) 0.94863(16) 0.25672(11) 0.0208(7) Uani 1 1 d . . .
H2A H 0.9211 0.9333 0.272 0.025 Uiso 1 1 calc R . .
H2B H 0.9144 0.9931 0.2646 0.025 Uiso 1 1 calc R . .
C3 C 0.84729(15) 0.96164(16) 0.17132(12) 0.0248(7) Uani 1 1 d . . .
H3A H 0.8582 1.0038 0.1814 0.03 Uiso 1 1 calc R . .
H3B H 0.8519 0.9634 0.1384 0.03 Uiso 1 1 calc R . .
C4 C 0.79474(17) 0.75134(16) 0.20550(12) 0.0267(8) Uani 1 1 d . . .
C5 C 0.7491(2) 0.71184(19) 0.23523(16) 0.0439(11) Uani 1 1 d . . .
H5 H 0.7282 0.7272 0.2532 0.053 Uiso 1 1 calc R . .
C6 C 0.7338(2) 0.6500(2) 0.23895(18) 0.0561(13) Uani 1 1 d . . .
H6 H 0.7024 0.6232 0.2593 0.067 Uiso 1 1 calc R . .
C7 C 0.7643(3) 0.6277(2) 0.21310(18) 0.0543(13) Uani 1 1 d . . .
H7 H 0.7546 0.5857 0.2161 0.065 Uiso 1 1 calc R . .
C8 C 0.8086(2) 0.66605(19) 0.18314(15) 0.0417(10) Uani 1 1 d . . .
H8 H 0.8289 0.6503 0.165 0.05 Uiso 1 1 calc R . .
C9 C 0.8239(2) 0.72731(18) 0.17917(13) 0.0352(9) Uani 1 1 d . . .
H9 H 0.8547 0.7534 0.1582 0.042 Uiso 1 1 calc R . .
C10 C 0.82730(17) 0.92672(17) 0.32143(11) 0.0260(7) Uani 1 1 d . . .
C11 C 0.7677(2) 0.9036(2) 0.33915(13) 0.0370(9) Uani 1 1 d . . .
H11 H 0.7321 0.8793 0.3212 0.044 Uiso 1 1 calc R . .
C12 C 0.7609(2) 0.9166(2) 0.38341(15) 0.0469(11) Uani 1 1 d . . .
H12 H 0.7204 0.9008 0.3955 0.056 Uiso 1 1 calc R . .
C13 C 0.8112(3) 0.9515(2) 0.40944(14) 0.0498(12) Uani 1 1 d . . .
H13 H 0.806 0.9608 0.4394 0.06 Uiso 1 1 calc R . .
C14 C 0.8699(2) 0.9735(2) 0.39233(13) 0.0422(10) Uani 1 1 d . . .
H14 H 0.9052 0.9968 0.4108 0.051 Uiso 1 1 calc R . .
C15 C 0.8777(2) 0.96165(19) 0.34829(13) 0.0341(9) Uani 1 1 d . . .
H15 H 0.9184 0.9779 0.3365 0.041 Uiso 1 1 calc R . .
C16 C 0.73703(17) 0.92837(17) 0.15711(12) 0.0267(7) Uani 1 1 d . . .
C17 C 0.67614(18) 0.87882(19) 0.15339(14) 0.0346(9) Uani 1 1 d . . .
H17 H 0.6645 0.8405 0.1679 0.042 Uiso 1 1 calc R . .
C18 C 0.6331(2) 0.8854(2) 0.12877(16) 0.0460(11) Uani 1 1 d . . .
H18 H 0.592 0.8512 0.1262 0.055 Uiso 1 1 calc R . .
C19 C 0.6484(2) 0.9404(2) 0.10780(17) 0.0504(12) Uani 1 1 d . . .
H19 H 0.6181 0.9443 0.091 0.061 Uiso 1 1 calc R . .
C20 C 0.7086(2) 0.9902(2) 0.11154(16) 0.0481(11) Uani 1 1 d . . .
H20 H 0.7198 1.0286 0.0975 0.058 Uiso 1 1 calc R . .
C21 C 0.75231(19) 0.98348(19) 0.13581(14) 0.0363(9) Uani 1 1 d . . .
H21 H 0.7936 1.0174 0.1379 0.044 Uiso 1 1 calc R . .
C22 C 1.07851(14) 1.03728(15) 0.07276(11) 0.0199(7) Uani 1 1 d . . .
H22A H 1.1 1.082 0.0805 0.024 Uiso 1 1 calc R . .
H22B H 1.1021 1.0195 0.087 0.024 Uiso 1 1 calc R . .
C23 C 1.14238(16) 1.05041(16) 0.00640(11) 0.0231(7) Uani 1 1 d . . .
C24 C 1.19671(17) 1.08903(17) 0.02961(13) 0.0302(8) Uani 1 1 d . . .
H24 H 1.1946 1.1047 0.0581 0.036 Uiso 1 1 calc R . .
C25 C 1.25453(18) 1.1049(2) 0.01115(15) 0.0402(10) Uani 1 1 d . . .
H25 H 1.2914 1.1308 0.0274 0.048 Uiso 1 1 calc R . .
C26 C 1.2585(2) 1.0835(2) -0.02997(16) 0.0434(11) Uani 1 1 d . . .
H26 H 1.2979 1.0943 -0.0422 0.052 Uiso 1 1 calc R . .
C27 C 1.2048(2) 1.0461(2) -0.05365(14) 0.0387(10) Uani 1 1 d . . .
H27 H 1.2074 1.0316 -0.0825 0.046 Uiso 1 1 calc R . .
C28 C 1.14705(17) 1.02941(18) -0.03576(12) 0.0287(8) Uani 1 1 d . . .
H28 H 1.1105 1.0035 -0.0524 0.034 Uiso 1 1 calc R . .
C29 C 0.69779(17) 0.25993(16) 0.09967(11) 0.0236(7) Uani 1 1 d . . .
H29A H 0.7251 0.2998 0.115 0.028 Uiso 1 1 calc R . .
H29B H 0.6547 0.2461 0.1092 0.028 Uiso 1 1 calc R . .
C30 C 0.66516(16) 0.19622(15) 0.01253(12) 0.0232(7) Uani 1 1 d . . .
H30A H 0.6211 0.1741 0.0221 0.028 Uiso 1 1 calc R . .
H30B H 0.6654 0.2016 -0.0203 0.028 Uiso 1 1 calc R . .
C31 C 0.78713(15) 0.30695(16) 0.02554(12) 0.0235(7) Uani 1 1 d . . .
H31A H 0.7918 0.3086 -0.0074 0.028 Uiso 1 1 calc R . .
H31B H 0.8102 0.3503 0.0365 0.028 Uiso 1 1 calc R . .
C32 C 0.69767(15) 0.19243(16) 0.16054(11) 0.0235(7) Uani 1 1 d . . .
C33 C 0.68835(18) 0.13422(18) 0.17189(12) 0.0310(8) Uani 1 1 d . . .
H33 H 0.6935 0.1096 0.1499 0.037 Uiso 1 1 calc R . .
C34 C 0.6717(2) 0.1118(2) 0.21477(14) 0.0415(10) Uani 1 1 d . . .
H34 H 0.6657 0.072 0.2221 0.05 Uiso 1 1 calc R . .
C35 C 0.6637(2) 0.1465(2) 0.24709(13) 0.0409(10) Uani 1 1 d . . .
H35 H 0.6518 0.1306 0.2765 0.049 Uiso 1 1 calc R . .
C36 C 0.6732(2) 0.2040(2) 0.23626(14) 0.0383(9) Uani 1 1 d . . .
H36 H 0.6681 0.2283 0.2585 0.046 Uiso 1 1 calc R . .
C37 C 0.69025(17) 0.22748(18) 0.19337(12) 0.0302(8) Uani 1 1 d . . .
H37 H 0.6968 0.2676 0.1865 0.036 Uiso 1 1 calc R . .
C38 C 0.66753(17) 0.10077(16) -0.00448(12) 0.0266(7) Uani 1 1 d . . .
C39 C 0.69626(19) 0.06479(18) -0.00209(14) 0.0350(9) Uani 1 1 d . . .
H39 H 0.7299 0.0761 0.0179 0.042 Uiso 1 1 calc R . .
C40 C 0.6759(2) 0.0128(2) -0.02883(15) 0.0437(11) Uani 1 1 d . . .
H40 H 0.6958 -0.0112 -0.0269 0.052 Uiso 1 1 calc R . .
C41 C 0.6274(2) -0.00473(19) -0.05814(15) 0.0461(11) Uani 1 1 d . . .
H41 H 0.6141 -0.0403 -0.0766 0.055 Uiso 1 1 calc R . .
C42 C 0.5981(2) 0.0299(2) -0.06046(15) 0.0438(11) Uani 1 1 d . . .
H42 H 0.5644 0.0179 -0.0805 0.053 Uiso 1 1 calc R . .
C43 C 0.61752(18) 0.08180(19) -0.03391(14) 0.0359(9) Uani 1 1 d . . .
H43 H 0.5966 0.1049 -0.0357 0.043 Uiso 1 1 calc R . .
C44 C 0.88311(17) 0.30438(17) 0.03927(12) 0.0257(7) Uani 1 1 d . . .
C45 C 0.91663(18) 0.28660(18) 0.06725(13) 0.0327(8) Uani 1 1 d . . .
H45 H 0.8957 0.2545 0.0886 0.039 Uiso 1 1 calc R . .
C46 C 0.98080(19) 0.3164(2) 0.06337(16) 0.0426(10) Uani 1 1 d . . .
H46 H 1.0034 0.304 0.0822 0.051 Uiso 1 1 calc R . .
C47 C 1.0123(2) 0.3629(2) 0.03349(17) 0.0487(12) Uani 1 1 d . . .
H47 H 1.0563 0.383 0.0317 0.058 Uiso 1 1 calc R . .
C48 C 0.9796(2) 0.3805(2) 0.00575(16) 0.0442(11) Uani 1 1 d . . .
H48 H 1.0012 0.4125 -0.0156 0.053 Uiso 1 1 calc R . .
C49 C 0.91555(18) 0.35191(19) 0.00872(13) 0.0334(8) Uani 1 1 d . . .
H49 H 0.8936 0.3649 -0.0103 0.04 Uiso 1 1 calc R . .
C50 C 0.64686(18) 0.38931(17) -0.08399(11) 0.0267(8) Uani 1 1 d . . .
H50A H 0.6039 0.377 -0.0749 0.032 Uiso 1 1 calc R . .
H50B H 0.6745 0.4307 -0.0707 0.032 Uiso 1 1 calc R . .
C51 C 0.64530(16) 0.44701(17) -0.15015(12) 0.0270(8) Uani 1 1 d . . .
C52 C 0.62640(19) 0.4810(2) -0.12405(14) 0.0371(9) Uani 1 1 d . . .
H52 H 0.6149 0.4698 -0.0938 0.045 Uiso 1 1 calc R . .
C53 C 0.6245(2) 0.5311(2) -0.14230(16) 0.0459(11) Uani 1 1 d . . .
H53 H 0.611 0.5537 -0.1244 0.055 Uiso 1 1 calc R . .
C54 C 0.6414(3) 0.5486(2) -0.18528(19) 0.0576(13) Uani 1 1 d . . .
H54 H 0.6415 0.5841 -0.197 0.069 Uiso 1 1 calc R . .
C55 C 0.6585(3) 0.5147(3) -0.21168(18) 0.0616(15) Uani 1 1 d . . .
H55 H 0.6689 0.5259 -0.2421 0.074 Uiso 1 1 calc R . .
C56 C 0.6607(2) 0.4644(2) -0.19458(14) 0.0423(10) Uani 1 1 d . . .
H56 H 0.6728 0.4414 -0.2133 0.051 Uiso 1 1 calc R . .
C57 C 0.0907(2) 0.5426(2) 0.25912(16) 0.0487(11) Uani 1 1 d . . .
H57A H 0.0751 0.5456 0.2889 0.058 Uiso 1 1 calc R . .
H57B H 0.0947 0.5049 0.2584 0.058 Uiso 1 1 calc R . .
C58 C 0.0486(3) 0.5396(3) 0.2245(2) 0.104(3) Uani 1 1 d . . .
H58A H 0.038 0.5039 0.2045 0.124 Uiso 1 1 calc R . .
H58B H 0.0098 0.5339 0.238 0.124 Uiso 1 1 calc R . .
C59 C 0.0782(2) 0.5960(3) 0.1996(2) 0.0704(17) Uani 1 1 d . . .
H59A H 0.0618 0.6235 0.2085 0.084 Uiso 1 1 calc R . .
H59B H 0.071 0.5874 0.1672 0.084 Uiso 1 1 calc R . .
C60 C 0.1459(2) 0.6256(2) 0.21028(16) 0.0500(12) Uani 1 1 d . . .
H60A H 0.1684 0.6185 0.1858 0.06 Uiso 1 1 calc R . .
H60B H 0.1641 0.6709 0.2146 0.06 Uiso 1 1 calc R . .
C61 C 0.7759(2) 0.8419(2) 0.07665(17) 0.0490(12) Uani 1 1 d . . .
H61A H 0.7517 0.8366 0.1042 0.059 Uiso 1 1 calc R . .
H61B H 0.7952 0.8156 0.0789 0.059 Uiso 1 1 calc R . .
C62 C 0.7349(3) 0.8241(3) 0.0370(2) 0.084(2) Uani 1 1 d . . .
H62A H 0.7456 0.801 0.0152 0.101 Uiso 1 1 calc R . .
H62B H 0.6907 0.7979 0.0457 0.101 Uiso 1 1 calc R . .
C63 C 0.7464(3) 0.8833(3) 0.0184(3) 0.093(2) Uani 1 1 d . . .
H63A H 0.7441 0.8812 -0.0146 0.112 Uiso 1 1 calc R . .
H63B H 0.7153 0.8938 0.0296 0.112 Uiso 1 1 calc R . .
C64 C 0.8087(2) 0.9295(2) 0.03301(19) 0.0561(13) Uani 1 1 d . . .
H64A H 0.8393 0.9375 0.0091 0.067 Uiso 1 1 calc R . .
H64B H 0.8102 0.9691 0.0404 0.067 Uiso 1 1 calc R . .
C65 C 0.8454(2) 1.0673(2) 0.27512(18) 0.0527(12) Uani 1 1 d . . .
H65A H 0.8201 1.0229 0.267 0.063 Uiso 1 1 calc R . .
H65B H 0.8391 1.0924 0.2522 0.063 Uiso 1 1 calc R . .
C66 C 0.8277(3) 1.0789(3) 0.3203(2) 0.082(2) Uani 1 1 d . . .
H66A H 0.7957 1.0913 0.318 0.098 Uiso 1 1 calc R . .
H66B H 0.8115 1.0413 0.3392 0.098 Uiso 1 1 calc R . .
C67 C 0.8848(3) 1.1288(3) 0.3385(2) 0.0788(19) Uani 1 1 d . . .
H67A H 0.8864 1.1242 0.3713 0.095 Uiso 1 1 calc R . .
H67B H 0.8884 1.1696 0.3321 0.095 Uiso 1 1 calc R . .
C68 C 0.9349(2) 1.1235(2) 0.31614(18) 0.0548(13) Uani 1 1 d . . .
H68A H 0.9687 1.1651 0.3071 0.066 Uiso 1 1 calc R . .
H68B H 0.9525 1.1051 0.3368 0.066 Uiso 1 1 calc R . .
C69 C 0.5478(2) 0.0867(3) 0.09622(18) 0.0570(13) Uani 1 1 d . . .
H69A H 0.5849 0.0855 0.107 0.068 Uiso 1 1 calc R . .
H69B H 0.5432 0.0777 0.0638 0.068 Uiso 1 1 calc R . .
C70 C 0.4918(4) 0.0409(3) 0.1205(2) 0.081(2) Uani 1 1 d . . .
H70A H 0.455 0.0231 0.1007 0.097 Uiso 1 1 calc R . .
H70B H 0.4973 0.0067 0.1323 0.097 Uiso 1 1 calc R . .
C71 C 0.4851(4) 0.0759(3) 0.1567(2) 0.085(2) Uani 1 1 d . . .
H71A H 0.5034 0.0707 0.1846 0.102 Uiso 1 1 calc R . .
H71B H 0.4406 0.0617 0.1621 0.102 Uiso 1 1 calc R . .
C72 C 0.5180(3) 0.1409(2) 0.14249(19) 0.0627(14) Uani 1 1 d . . .
H72A H 0.4878 0.1545 0.135 0.075 Uiso 1 1 calc R . .
H72B H 0.545 0.1675 0.1669 0.075 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni1 P2 2.1583(16) . ?
Ni1 P1 2.1615(9) 3_675 ?
Ni1 P1 2.1615(9) . ?
Ni1 P1 2.1615(9) 2_765 ?
Ni2 P3 2.1617(9) . ?
Ni2 P3 2.1617(9) 2_655 ?
Ni2 P3 2.1617(9) 3_665 ?
Ni2 P4 2.1699(17) . ?
Mo1 N4 1.662(3) . ?
Mo1 N1 1.944(3) . ?
Mo1 N2 1.951(3) . ?
Mo1 N3 1.951(3) . ?
Mo2 N6 1.648(5) . ?
Mo2 N5 1.949(3) . ?
Mo2 N5 1.949(3) 3_675 ?
Mo2 N5 1.949(3) 2_765 ?
Mo3 N10 1.659(3) . ?
Mo3 N7 1.941(3) . ?
Mo3 N9 1.944(3) . ?
Mo3 N8 1.944(3) . ?
Mo4 N12 1.653(5) . ?
Mo4 N11 1.958(3) 3_665 ?
Mo4 N11 1.958(3) 2_655 ?
Mo4 N11 1.958(3) . ?
P1 C3 1.864(3) . ?
P1 C1 1.870(3) . ?
P1 C2 1.872(3) . ?
P2 C22 1.863(3) 3_675 ?
P2 C22 1.863(3) . ?
P2 C22 1.863(3) 2_765 ?
P3 C29 1.868(3) . ?
P3 C31 1.868(3) . ?
P3 C30 1.874(3) . ?
P4 C50 1.867(4) 3_665 ?
P4 C50 1.867(4) 2_655 ?
P4 C50 1.867(4) . ?
N1 C4 1.413(4) . ?
N1 C1 1.473(4) . ?
N2 C10 1.421(4) . ?
N2 C2 1.468(4) . ?
N3 C16 1.418(4) . ?
N3 C3 1.473(4) . ?
N5 C23 1.406(4) . ?
N5 C22 1.478(4) . ?
N7 C32 1.419(4) . ?
N7 C29 1.472(4) . ?
N8 C38 1.408(4) . ?
N8 C30 1.472(4) . ?
N9 C44 1.415(4) . ?
N9 C31 1.476(4) . ?
N11 C51 1.411(4) . ?
N11 C50 1.470(4) . ?
O1 C60 1.426(6) . ?
O1 C57 1.432(6) . ?
O2 C64 1.408(6) . ?
O2 C61 1.421(6) . ?
O3 C68 1.407(6) . ?
O3 C65 1.431(6) . ?
O4 C72 1.404(7) . ?
O4 C69 1.433(7) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.389(5) . ?
C4 C9 1.392(5) . ?
C5 C6 1.390(6) . ?
C5 H5 0.95 . ?
C6 C7 1.379(7) . ?
C6 H6 0.95 . ?
C7 C8 1.370(7) . ?
C7 H7 0.95 . ?
C8 C9 1.378(6) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C15 1.371(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.394(6) . ?
C11 H11 0.95 . ?
C12 C13 1.357(7) . ?
C12 H12 0.95 . ?
C13 C14 1.375(7) . ?
C13 H13 0.95 . ?
C14 C15 1.385(5) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C21 1.381(5) . ?
C16 C17 1.398(5) . ?
C17 C18 1.373(6) . ?
C17 H17 0.95 . ?
C18 C19 1.374(7) . ?
C18 H18 0.95 . ?
C19 C20 1.391(7) . ?
C19 H19 0.95 . ?
C20 C21 1.384(6) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.390(5) . ?
C23 C28 1.393(5) . ?
C24 C25 1.400(5) . ?
C24 H24 0.95 . ?
C25 C26 1.363(6) . ?
C25 H25 0.95 . ?
C26 C27 1.382(6) . ?
C26 H26 0.95 . ?
C27 C28 1.386(5) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C37 1.385(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.378(5) . ?
C33 H33 0.95 . ?
C34 C35 1.374(6) . ?
C34 H34 0.95 . ?
C35 C36 1.367(6) . ?
C35 H35 0.95 . ?
C36 C37 1.386(5) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 C39 1.398(5) . ?
C38 C43 1.399(5) . ?
C39 C40 1.382(6) . ?
C39 H39 0.95 . ?
C40 C41 1.374(7) . ?
C40 H40 0.95 . ?
C41 C42 1.377(7) . ?
C41 H41 0.95 . ?
C42 C43 1.381(6) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C44 C49 1.389(5) . ?
C44 C45 1.400(5) . ?
C45 C46 1.387(6) . ?
C45 H45 0.95 . ?
C46 C47 1.357(7) . ?
C46 H46 0.95 . ?
C47 C48 1.378(7) . ?
C47 H47 0.95 . ?
C48 C49 1.384(6) . ?
C48 H48 0.95 . ?
C49 H49 0.95 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C56 1.392(5) . ?
C51 C52 1.393(5) . ?
C52 C53 1.381(6) . ?
C52 H52 0.95 . ?
C53 C54 1.356(7) . ?
C53 H53 0.95 . ?
C54 C55 1.367(7) . ?
C54 H54 0.95 . ?
C55 C56 1.377(6) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 C58 1.448(7) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.423(8) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C60 1.496(7) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.480(7) . ?
C61 H61A 0.99 . ?
C61 H61B 0.99 . ?
C62 C63 1.462(8) . ?
C62 H62A 0.99 . ?
C62 H62B 0.99 . ?
C63 C64 1.460(7) . ?
C63 H63A 0.99 . ?
C63 H63B 0.99 . ?
C64 H64A 0.99 . ?
C64 H64B 0.99 . ?
C65 C66 1.494(8) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 C67 1.445(8) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
C67 C68 1.477(7) . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C68 H68A 0.99 . ?
C68 H68B 0.99 . ?
C69 C70 1.476(8) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 C71 1.453(8) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 C72 1.461(7) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?

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
P2 Ni1 P1 109.48(3) . 3_675 ?
P2 Ni1 P1 109.48(3) . . ?
P1 Ni1 P1 109.46(3) 3_675 . ?
P2 Ni1 P1 109.48(3) . 2_765 ?
P1 Ni1 P1 109.46(3) 3_675 2_765 ?
P1 Ni1 P1 109.46(3) . 2_765 ?
P3 Ni2 P3 109.99(3) . 2_655 ?
P3 Ni2 P3 109.99(3) . 3_665 ?
P3 Ni2 P3 109.99(3) 2_655 3_665 ?
P3 Ni2 P4 108.95(3) . . ?
P3 Ni2 P4 108.95(3) 2_655 . ?
P3 Ni2 P4 108.95(3) 3_665 . ?
N4 Mo1 N1 111.24(13) . . ?
N4 Mo1 N2 112.15(13) . . ?
N1 Mo1 N2 106.75(12) . . ?
N4 Mo1 N3 112.68(14) . . ?
N1 Mo1 N3 107.21(12) . . ?
N2 Mo1 N3 106.43(12) . . ?
N6 Mo2 N5 112.10(8) . . ?
N6 Mo2 N5 112.10(8) . 3_675 ?
N5 Mo2 N5 106.72(9) . 3_675 ?
N6 Mo2 N5 112.10(8) . 2_765 ?
N5 Mo2 N5 106.72(9) . 2_765 ?
N5 Mo2 N5 106.72(9) 3_675 2_765 ?
N10 Mo3 N7 112.49(13) . . ?
N10 Mo3 N9 112.29(13) . . ?
N7 Mo3 N9 106.56(12) . . ?
N10 Mo3 N8 111.87(13) . . ?
N7 Mo3 N8 105.97(12) . . ?
N9 Mo3 N8 107.24(12) . . ?
N12 Mo4 N11 111.81(9) . 3_665 ?
N12 Mo4 N11 111.81(9) . 2_655 ?
N11 Mo4 N11 107.04(9) 3_665 2_655 ?
N12 Mo4 N11 111.81(9) . . ?
N11 Mo4 N11 107.04(9) 3_665 . ?
N11 Mo4 N11 107.04(9) 2_655 . ?
C3 P1 C1 104.10(16) . . ?
C3 P1 C2 102.61(16) . . ?
C1 P1 C2 103.68(15) . . ?
C3 P1 Ni1 116.15(11) . . ?
C1 P1 Ni1 113.83(11) . . ?
C2 P1 Ni1 114.91(11) . . ?
C22 P2 C22 103.58(12) 3_675 . ?
C22 P2 C22 103.58(12) 3_675 2_765 ?
C22 P2 C22 103.58(12) . 2_765 ?
C22 P2 Ni1 114.86(10) 3_675 . ?
C22 P2 Ni1 114.86(10) . . ?
C22 P2 Ni1 114.86(10) 2_765 . ?
C29 P3 C31 103.61(16) . . ?
C29 P3 C30 103.89(16) . . ?
C31 P3 C30 102.95(16) . . ?
C29 P3 Ni2 116.63(11) . . ?
C31 P3 Ni2 114.08(11) . . ?
C30 P3 Ni2 114.09(11) . . ?
C50 P4 C50 103.43(14) 3_665 2_655 ?
C50 P4 C50 103.43(14) 3_665 . ?
C50 P4 C50 103.43(14) 2_655 . ?
C50 P4 Ni2 114.99(12) 3_665 . ?
C50 P4 Ni2 114.99(12) 2_655 . ?
C50 P4 Ni2 114.99(12) . . ?
C4 N1 C1 117.4(3) . . ?
C4 N1 Mo1 135.2(2) . . ?
C1 N1 Mo1 107.0(2) . . ?
C10 N2 C2 116.5(3) . . ?
C10 N2 Mo1 135.8(2) . . ?
C2 N2 Mo1 107.7(2) . . ?
C16 N3 C3 117.4(3) . . ?
C16 N3 Mo1 135.3(2) . . ?
C3 N3 Mo1 107.2(2) . . ?
C23 N5 C22 117.1(3) . . ?
C23 N5 Mo2 135.7(2) . . ?
C22 N5 Mo2 107.17(19) . . ?
C32 N7 C29 117.8(3) . . ?
C32 N7 Mo3 133.9(2) . . ?
C29 N7 Mo3 108.3(2) . . ?
C38 N8 C30 117.0(3) . . ?
C38 N8 Mo3 135.8(2) . . ?
C30 N8 Mo3 107.2(2) . . ?
C44 N9 C31 116.1(3) . . ?
C44 N9 Mo3 135.9(2) . . ?
C31 N9 Mo3 108.0(2) . . ?
C51 N11 C50 117.0(3) . . ?
C51 N11 Mo4 136.2(2) . . ?
C50 N11 Mo4 106.7(2) . . ?
C60 O1 C57 109.4(3) . . ?
C64 O2 C61 109.5(3) . . ?
C68 O3 C65 108.4(4) . . ?
C72 O4 C69 108.2(4) . . ?
N1 C1 P1 119.3(2) . . ?
N1 C1 H1A 107.5 . . ?
P1 C1 H1A 107.5 . . ?
N1 C1 H1B 107.5 . . ?
P1 C1 H1B 107.5 . . ?
H1A C1 H1B 107 . . ?
N2 C2 P1 118.7(2) . . ?
N2 C2 H2A 107.6 . . ?
P1 C2 H2A 107.6 . . ?
N2 C2 H2B 107.6 . . ?
P1 C2 H2B 107.6 . . ?
H2A C2 H2B 107.1 . . ?
N3 C3 P1 118.9(2) . . ?
N3 C3 H3A 107.6 . . ?
P1 C3 H3A 107.6 . . ?
N3 C3 H3B 107.6 . . ?
P1 C3 H3B 107.6 . . ?
H3A C3 H3B 107 . . ?
C5 C4 C9 118.4(4) . . ?
C5 C4 N1 119.0(3) . . ?
C9 C4 N1 122.5(3) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 120.7(4) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C15 C10 C11 118.8(3) . . ?
C15 C10 N2 122.6(3) . . ?
C11 C10 N2 118.5(3) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.8(4) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C21 C16 C17 118.5(4) . . ?
C21 C16 N3 122.5(3) . . ?
C17 C16 N3 119.1(3) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C16 C21 C20 121.2(4) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
N5 C22 P2 118.8(2) . . ?
N5 C22 H22A 107.6 . . ?
P2 C22 H22A 107.6 . . ?
N5 C22 H22B 107.6 . . ?
P2 C22 H22B 107.6 . . ?
H22A C22 H22B 107 . . ?
C24 C23 C28 118.5(3) . . ?
C24 C23 N5 122.3(3) . . ?
C28 C23 N5 119.2(3) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.4(4) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.7(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
N7 C29 P3 118.0(2) . . ?
N7 C29 H29A 107.8 . . ?
P3 C29 H29A 107.8 . . ?
N7 C29 H29B 107.8 . . ?
P3 C29 H29B 107.8 . . ?
H29A C29 H29B 107.1 . . ?
N8 C30 P3 119.4(2) . . ?
N8 C30 H30A 107.5 . . ?
P3 C30 H30A 107.5 . . ?
N8 C30 H30B 107.5 . . ?
P3 C30 H30B 107.5 . . ?
H30A C30 H30B 107 . . ?
N9 C31 P3 118.2(2) . . ?
N9 C31 H31A 107.8 . . ?
P3 C31 H31A 107.8 . . ?
N9 C31 H31B 107.8 . . ?
P3 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C37 C32 C33 118.5(3) . . ?
C37 C32 N7 122.2(3) . . ?
C33 C32 N7 119.4(3) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 120.1(4) . . ?
C32 C37 H37 120 . . ?
C36 C37 H37 120 . . ?
C39 C38 C43 117.9(3) . . ?
C39 C38 N8 119.4(3) . . ?
C43 C38 N8 122.6(3) . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 119.1(4) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 120.9(4) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C49 C44 C45 118.6(3) . . ?
C49 C44 N9 122.7(3) . . ?
C45 C44 N9 118.7(3) . . ?
C46 C45 C44 119.2(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 122.0(4) . . ?
C47 C46 H46 119 . . ?
C45 C46 H46 119 . . ?
C46 C47 C48 119.1(4) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C47 C48 C49 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C44 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C44 C49 H49 119.7 . . ?
N11 C50 P4 119.7(2) . . ?
N11 C50 H50A 107.4 . . ?
P4 C50 H50A 107.4 . . ?
N11 C50 H50B 107.4 . . ?
P4 C50 H50B 107.4 . . ?
H50A C50 H50B 106.9 . . ?
C56 C51 C52 118.1(4) . . ?
C56 C51 N11 119.6(3) . . ?
C52 C51 N11 122.3(3) . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 121.3(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 119.5(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.7(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 120.4(4) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
O1 C57 C58 106.9(4) . . ?
O1 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
O1 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.6 . . ?
C59 C58 C57 108.6(5) . . ?
C59 C58 H58A 110 . . ?
C57 C58 H58A 110 . . ?
C59 C58 H58B 110 . . ?
C57 C58 H58B 110 . . ?
H58A C58 H58B 108.3 . . ?
C58 C59 C60 105.8(5) . . ?
C58 C59 H59A 110.6 . . ?
C60 C59 H59A 110.6 . . ?
C58 C59 H59B 110.6 . . ?
C60 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
O1 C60 C59 105.8(4) . . ?
O1 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O1 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
O2 C61 C62 107.1(4) . . ?
O2 C61 H61A 110.3 . . ?
C62 C61 H61A 110.3 . . ?
O2 C61 H61B 110.3 . . ?
C62 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
C63 C62 C61 104.2(5) . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C64 C63 C62 106.0(5) . . ?
C64 C63 H63A 110.5 . . ?
C62 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
C62 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
O2 C64 C63 107.0(4) . . ?
O2 C64 H64A 110.3 . . ?
C63 C64 H64A 110.3 . . ?
O2 C64 H64B 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
O3 C65 C66 105.6(4) . . ?
O3 C65 H65A 110.6 . . ?
C66 C65 H65A 110.6 . . ?
O3 C65 H65B 110.6 . . ?
C66 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
C67 C66 C65 104.5(5) . . ?
C67 C66 H66A 110.9 . . ?
C65 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C65 C66 H66B 110.9 . . ?
H66A C66 H66B 108.9 . . ?
C66 C67 C68 105.2(5) . . ?
C66 C67 H67A 110.7 . . ?
C68 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
C68 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
O3 C68 C67 108.3(4) . . ?
O3 C68 H68A 110 . . ?
C67 C68 H68A 110 . . ?
O3 C68 H68B 110 . . ?
C67 C68 H68B 110 . . ?
H68A C68 H68B 108.4 . . ?
O4 C69 C70 106.3(4) . . ?
O4 C69 H69A 110.5 . . ?
C70 C69 H69A 110.5 . . ?
O4 C69 H69B 110.5 . . ?
C70 C69 H69B 110.5 . . ?
H69A C69 H69B 108.7 . . ?
C71 C70 C69 104.6(5) . . ?
C71 C70 H70A 110.8 . . ?
C69 C70 H70A 110.8 . . ?
C71 C70 H70B 110.8 . . ?
C69 C70 H70B 110.8 . . ?
H70A C70 H70B 108.9 . . ?
C70 C71 C72 106.0(5) . . ?
C70 C71 H71A 110.5 . . ?
C72 C71 H71A 110.5 . . ?
C70 C71 H71B 110.5 . . ?
C72 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
O4 C72 C71 108.5(5) . . ?
O4 C72 H72A 110 . . ?
C71 C72 H72A 110 . . ?
O4 C72 H72B 110 . . ?
C71 C72 H72B 110 . . ?
H72A C72 H72B 108.4 . . ?

