# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1412098'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-09-02 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            'C48 H66.50 Mo5 N14 Ni2 O34.25 P2'
_chemical_formula_weight         2046.71

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.4981(8)
_cell_length_b                   35.614(3)
_cell_length_c                   19.4718(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.6820(10)
_cell_angle_gamma                90
_cell_volume                     7255.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8506
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      23.87

_exptl_crystal_description       strip
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             4090
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.485
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53015
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.552
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13431
_reflns_number_gt                9964
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_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)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13431
_refine_ls_number_parameters     997
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70370(4) 0.60559(2) 0.93926(2) 0.03003(12) Uani 1 1 d . . . . .
Mo2 Mo 0.34406(4) 0.71258(2) 0.83537(2) 0.03312(12) Uani 1 1 d . . . . .
Mo3 Mo 0.62305(4) 0.58838(2) 0.77051(2) 0.02829(11) Uani 1 1 d . . . . .
Mo4 Mo 0.50780(4) 0.67201(2) 0.99426(2) 0.03422(12) Uani 1 1 d . . . . .
Mo5 Mo 0.38502(4) 0.64787(2) 0.71097(2) 0.03013(12) Uani 1 1 d . . . . .
Ni1 Ni 0.55852(6) 0.48844(2) 0.81824(3) 0.02851(15) Uani 1 1 d . . . . .
Ni2 Ni 0.44467(7) 0.69699(2) 0.55044(3) 0.03590(17) Uani 1 1 d . . . . .
P1 P 0.64027(13) 0.67945(3) 0.82884(7) 0.0278(3) Uani 1 1 d . . . . .
P2 P 0.38089(12) 0.61398(3) 0.87433(7) 0.0289(3) Uani 1 1 d . . . . .
O1 O 0.6222(4) 0.70398(10) 1.02224(19) 0.0488(10) Uani 1 1 d . . . . .
O2 O 0.4095(3) 0.70259(9) 0.92777(17) 0.0370(9) Uani 1 1 d . . . . .
O3 O 0.3500(4) 0.76031(10) 0.83101(19) 0.0497(10) Uani 1 1 d . . . . .
O4 O 0.6029(3) 0.54046(9) 0.78056(17) 0.0331(8) Uani 1 1 d . . . . .
O5 O 0.7447(3) 0.60032(9) 0.84467(16) 0.0320(8) Uani 1 1 d . . . . .
O6 O 0.3594(3) 0.64608(9) 0.82203(16) 0.0302(8) Uani 1 1 d . . . . .
O7 O 0.4574(3) 0.59975(9) 0.72500(17) 0.0332(8) Uani 1 1 d . . . . .
O8 O 0.6346(3) 0.66132(9) 0.89980(16) 0.0317(8) Uani 1 1 d . . . . .
O9 O 0.3660(3) 0.62901(9) 0.94547(17) 0.0330(8) Uani 1 1 d . . . . .
O10 O 0.4381(4) 0.66106(9) 0.63258(17) 0.0380(9) Uani 1 1 d . . . . .
O11 O 0.7172(4) 0.59107(10) 0.70395(18) 0.0428(9) Uani 1 1 d . . . . .
O12 O 0.5624(3) 0.71525(8) 0.82635(17) 0.0327(8) Uani 1 1 d . . . . .
O13 O 0.6007(3) 0.62657(9) 1.00764(16) 0.0346(8) Uani 1 1 d . . . . .
O14 O 0.6904(3) 0.55961(9) 0.96329(17) 0.0376(9) Uani 1 1 d . . . . .
O15 O 0.3587(3) 0.69896(9) 0.74059(17) 0.0356(8) Uani 1 1 d . . . . .
O16 O 0.8501(3) 0.61870(10) 0.97366(19) 0.0428(9) Uani 1 1 d . . . . .
O17 O 0.7825(3) 0.69051(10) 0.81986(18) 0.0392(9) Uani 1 1 d . . . . .
O18 O 0.5094(3) 0.59498(9) 0.86952(16) 0.0315(8) Uani 1 1 d . . . . .
O19 O 0.4140(4) 0.67089(11) 1.06156(18) 0.0472(10) Uani 1 1 d . . . . .
O20 O 0.2784(4) 0.58230(10) 0.8575(2) 0.0481(10) Uani 1 1 d D . . . .
O21 O 0.5936(3) 0.65227(8) 0.77117(16) 0.0289(8) Uani 1 1 d . . . . .
O22 O 0.1861(4) 0.70467(11) 0.8429(2) 0.0484(10) Uani 1 1 d . . . . .
O23 O 0.2319(3) 0.63431(10) 0.69056(18) 0.0432(9) Uani 1 1 d . . . . .
O1W O 0.4856(3) 0.51534(9) 0.90497(17) 0.0386(9) Uani 1 1 d . . . . .
H H 0.4235 0.5311 0.8922 0.058 Uiso 1 1 d R U . . .
HA H 0.5461 0.5282 0.9284 0.058 Uiso 1 1 d R U . . .
O2W O 0.3837(5) 0.73918(11) 0.6198(2) 0.0675(13) Uani 1 1 d . . . . .
HB H 0.3601 0.7588 0.5971 0.101 Uiso 1 1 d R U . . .
HC H 0.4463 0.7447 0.6488 0.101 Uiso 1 1 d R U . . .
C41 C 0.6848(5) 0.46066(15) 0.6818(3) 0.0377(13) Uani 1 1 d . . . . .
C42 C 0.7182(6) 0.42514(17) 0.6586(3) 0.0472(15) Uani 1 1 d . . . . .
C43 C 0.7144(5) 0.44914(15) 0.9202(3) 0.0421(14) Uani 1 1 d . . . . .
C44 C 0.5886(5) 0.43135(17) 0.9279(3) 0.0475(15) Uani 1 1 d . . . . .
HD H 0.6001 0.4055 0.9426 0.057 Uiso 1 1 calc R U . . .
HE H 0.5440 0.4447 0.9622 0.057 Uiso 1 1 calc R U . . .
C45 C 0.3140(5) 0.45382(16) 0.8054(3) 0.0423(14) Uani 1 1 d . . . . .
C46 C 0.3750(5) 0.43208(16) 0.8648(3) 0.0456(14) Uani 1 1 d . . . . .
HF H 0.3538 0.4432 0.9079 0.055 Uiso 1 1 calc R U . . .
HG H 0.3446 0.4064 0.8631 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6201(5) 0.42055(15) 0.7543(3) 0.0412(14) Uani 1 1 d . . . . .
C48 C 0.5582(6) 0.40357(15) 0.8124(3) 0.0505(16) Uani 1 1 d . . . . .
HH H 0.6182 0.3869 0.8378 0.061 Uiso 1 1 calc R U . . .
HI H 0.4855 0.3887 0.7945 0.061 Uiso 1 1 calc R U . . .
C7 C -0.0628(7) 0.6724(2) 0.4440(4) 0.087(3) Uani 1 1 d . . . . .
HJ H -0.1247 0.6833 0.4134 0.104 Uiso 1 1 calc R U . . .
C8 C -0.0872(7) 0.6406(2) 0.4787(4) 0.085(2) Uani 1 1 d . . . . .
HK H -0.1677 0.6297 0.4718 0.102 Uiso 1 1 calc R U . . .
C9 C 0.0045(6) 0.6237(2) 0.5245(3) 0.0637(19) Uani 1 1 d . . . . .
HL H -0.0157 0.6018 0.5472 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1242(6) 0.63901(16) 0.5366(3) 0.0499(15) Uani 1 1 d . . . . .
HM H 0.1859 0.6276 0.5666 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1503(6) 0.67230(17) 0.5024(3) 0.0458(14) Uani 1 1 d . . . . .
C12 C 0.0581(7) 0.6880(2) 0.4559(3) 0.0603(18) Uani 1 1 d . . . . .
C13 C 0.5237(6) 0.59289(16) 0.5199(3) 0.0560(17) Uani 1 1 d . . . . .
HN H 0.4921 0.5964 0.5627 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5610(8) 0.55841(19) 0.4991(4) 0.079(2) Uani 1 1 d . . . . .
HO H 0.5554 0.5380 0.5284 0.095 Uiso 1 1 calc R U . . .
C15 C 0.6071(9) 0.5530(2) 0.4351(5) 0.094(3) Uani 1 1 d . . . . .
HP H 0.6306 0.5289 0.4226 0.112 Uiso 1 1 calc R U . . .
C16 C 0.6193(7) 0.5816(2) 0.3899(4) 0.072(2) Uani 1 1 d . . . . .
HQ H 0.6510 0.5779 0.3472 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5817(6) 0.61657(18) 0.4115(3) 0.0513(16) Uani 1 1 d . . . . .
C18 C 0.5347(5) 0.62247(16) 0.4752(3) 0.0415(14) Uani 1 1 d . . . . .
C19 C 0.6506(6) 0.74665(17) 0.5350(4) 0.0608(18) Uani 1 1 d . . . . .
C20 C 0.5487(6) 0.76576(17) 0.4916(4) 0.065(2) Uani 1 1 d . . . . .
HR H 0.5843 0.7785 0.4536 0.078 Uiso 1 1 calc R U . . .
HS H 0.5063 0.7842 0.5186 0.078 Uiso 1 1 calc R U . . .
C21 C 0.2330(7) 0.72196(18) 0.4608(3) 0.0578(18) Uani 1 1 d . . . . .
C22 C 0.3296(7) 0.75166(19) 0.4482(4) 0.070(2) Uani 1 1 d . . . . .
HT H 0.3205 0.7593 0.4002 0.084 Uiso 1 1 calc R U . . .
HU H 0.3159 0.7735 0.4764 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5310(6) 0.67589(17) 0.4238(3) 0.0463(14) Uani 1 1 d . . . . .
N1 N 0.7736(6) 0.75668(18) 0.5416(4) 0.100(2) Uani 1 1 d . U . . .
HV H 0.8070 0.7752 0.5211 0.120 Uiso 1 1 calc R U . . .
N2 N 0.6294(5) 0.71625(12) 0.5706(2) 0.0436(12) Uani 1 1 d . . . . .
N3 N 0.1148(6) 0.71979(16) 0.4302(3) 0.0679(16) Uani 1 1 d . . . . .
HW H 0.0801 0.7352 0.4002 0.081 Uiso 1 1 calc R U . . .
N4 N 0.2595(5) 0.69425(13) 0.5056(2) 0.0469(12) Uani 1 1 d . . . . .
N5 N 0.5770(5) 0.65106(16) 0.3793(3) 0.0586(14) Uani 1 1 d . . . . .
HX H 0.5991 0.6559 0.3387 0.070 Uiso 1 1 calc R U . . .
N6 N 0.5043(4) 0.66050(12) 0.4810(2) 0.0409(11) Uani 1 1 d . . . . .
N7 N 0.4571(5) 0.73672(13) 0.4654(2) 0.0484(12) Uani 1 1 d . . . . .
N8 N 0.6769(5) 0.40042(13) 0.7059(3) 0.0524(13) Uani 1 1 d . . . . .
HY H 0.6853 0.3764 0.7051 0.063 Uiso 1 1 calc R U . . .
N9 N 0.6233(4) 0.45653(11) 0.7415(2) 0.0356(10) Uani 1 1 d . . . . .
N10 N 0.8281(5) 0.43821(14) 0.9510(2) 0.0504(13) Uani 1 1 d . . . . .
HZ H 0.8412 0.4195 0.9786 0.060 Uiso 1 1 calc R U . . .
N11 N 0.7243(4) 0.47857(11) 0.8794(2) 0.0348(10) Uani 1 1 d . . . . .
N12 N 0.1972(5) 0.44752(14) 0.7731(3) 0.0533(13) Uani 1 1 d . . . . .
H0AA H 0.1454 0.4298 0.7819 0.064 Uiso 1 1 calc R U . . .
N13 N 0.3727(4) 0.48267(12) 0.7793(2) 0.0346(10) Uani 1 1 d . . . . .
N14 N 0.5142(4) 0.43299(12) 0.8601(2) 0.0373(11) Uani 1 1 d . . . . .
C1 C 0.9647(8) 0.7293(2) 0.6116(5) 0.102(3) Uani 1 1 d . U . . .
H1AA H 1.0260 0.7464 0.5991 0.123 Uiso 1 1 calc R U . . .
C2 C 0.9958(7) 0.6994(2) 0.6560(5) 0.087(3) Uani 1 1 d . . . . .
H2AA H 1.0789 0.6972 0.6761 0.104 Uiso 1 1 calc R U . . .
C3 C 0.9065(7) 0.67317(19) 0.6707(3) 0.0606(18) Uani 1 1 d . . . . .
H3AA H 0.9323 0.6529 0.6985 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7797(6) 0.67568(17) 0.6458(3) 0.0496(15) Uani 1 1 d . . . . .
H4AA H 0.7201 0.6578 0.6567 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7454(6) 0.70614(16) 0.6039(3) 0.0462(15) Uani 1 1 d . . . . .
C6 C 0.8374(7) 0.7323(2) 0.5871(5) 0.085(3) Uani 1 1 d . . . . .
C24 C 0.5090(8) 0.71674(18) 0.4082(3) 0.073(2) Uani 1 1 d . . . . .
H5AA H 0.5892 0.7283 0.3983 0.087 Uiso 1 1 calc R U . . .
H6AA H 0.4500 0.7191 0.3674 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2976(6) 0.52716(16) 0.6833(3) 0.0470(15) Uani 1 1 d . . . . .
H7AA H 0.3706 0.5421 0.6858 0.056 Uiso 1 1 calc R U . . .
C26 C 0.1961(7) 0.53455(19) 0.6362(3) 0.070(2) Uani 1 1 d . . . . .
H8AA H 0.2009 0.5544 0.6054 0.084 Uiso 1 1 calc R U . . .
C27 C 0.0881(8) 0.5130(2) 0.6341(4) 0.095(3) Uani 1 1 d . . . . .
H9AA H 0.0206 0.5189 0.6020 0.113 Uiso 1 1 calc R U . . .
C28 C 0.0746(7) 0.4834(2) 0.6768(4) 0.084(3) Uani 1 1 d . . . . .
H0BA H -0.0003 0.4693 0.6748 0.101 Uiso 1 1 calc R U . . .
C29 C 0.1767(6) 0.47512(18) 0.7230(3) 0.0508(16) Uani 1 1 d . . . . .
C30 C 0.2878(5) 0.49680(15) 0.7269(3) 0.0395(13) Uani 1 1 d . . . . .
C31 C 0.9192(6) 0.51597(16) 0.8543(3) 0.0517(16) Uani 1 1 d . . . . .
H1BA H 0.8774 0.5329 0.8239 0.062 Uiso 1 1 calc R U . . .
C32 C 1.0492(6) 0.51796(19) 0.8712(4) 0.066(2) Uani 1 1 d . . . . .
H2BA H 1.0961 0.5364 0.8509 0.079 Uiso 1 1 calc R U . . .
C33 C 1.1117(6) 0.49354(19) 0.9171(4) 0.0626(19) Uani 1 1 d . . . . .
H3BA H 1.1988 0.4967 0.9285 0.075 Uiso 1 1 calc R U . . .
C34 C 1.0499(6) 0.46496(17) 0.9461(3) 0.0550(17) Uani 1 1 d . . . . .
H4BA H 1.0929 0.4478 0.9755 0.066 Uiso 1 1 calc R U . . .
C35 C 0.9200(5) 0.46271(15) 0.9298(3) 0.0441(14) Uani 1 1 d . . . . .
C36 C 0.8536(5) 0.48747(14) 0.8849(3) 0.0359(12) Uani 1 1 d . . . . .
C37 C 0.7789(6) 0.4198(2) 0.5991(4) 0.0650(19) Uani 1 1 d . . . . .
H5BA H 0.8023 0.3960 0.5849 0.078 Uiso 1 1 calc R U . . .
C38 C 0.8027(7) 0.4509(2) 0.5626(3) 0.069(2) Uani 1 1 d . . . . .
H6BA H 0.8434 0.4484 0.5222 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7688(6) 0.4864(2) 0.5832(3) 0.0613(18) Uani 1 1 d . . . . .
H7BA H 0.7864 0.5069 0.5559 0.074 Uiso 1 1 calc R U . . .
C40 C 0.7085(5) 0.49240(17) 0.6438(3) 0.0475(15) Uani 1 1 d . . . . .
H8BA H 0.6858 0.5163 0.6577 0.057 Uiso 1 1 calc R U . . .
O3W O 0.0743(6) 0.59423(19) 0.7645(3) 0.120(2) Uani 1 1 d D . . . .
H3WA H 0.070(3) 0.6007(7) 0.8082(12) 0.180 Uiso 1 1 d D U . . .
H3WB H 0.116(3) 0.5737(6) 0.7632(11) 0.180 Uiso 1 1 d D U . . .
O4W O 0.5993(9) 0.7704(2) 0.7240(4) 0.173(3) Uani 1 1 d . U . . .
H4WA H 0.6109 0.7569 0.7601 0.260 Uiso 1 1 d R U . . .
H4WB H 0.6680 0.7820 0.7174 0.260 Uiso 1 1 d R U . . .
O5W O 0.6945(16) 0.6772(5) 0.2612(6) 0.131(5) Uani 0.5 1 d . U P A 2
O6W O 0.3010(12) 0.8216(4) 0.6258(6) 0.314(7) Uani 1 1 d . U . . .
H6WA H 0.3776 0.8293 0.6323 0.471 Uiso 1 1 d R U . . .
H6WB H 0.2638 0.8241 0.6627 0.471 Uiso 1 1 d R U . . .
O7W O 0.0084(13) 0.3966(4) 0.7929(8) 0.319(7) Uani 1 1 d . U . . .
O8WA O 1.095(3) 0.8128(10) 0.7453(17) 0.322(17) Uani 0.5 1 d . U P B 2
O9W O 0.8735(4) 0.36460(12) 1.0089(2) 0.0645(12) Uani 1 1 d . . . . .
H1CA H 0.8675 0.3536 0.9700 0.097 Uiso 1 1 d R U . . .
H2CA H 0.8048 0.3617 1.0283 0.097 Uiso 1 1 d R U . . .
O10W O 0.9932(5) 0.65052(18) 0.8523(3) 0.106(2) Uani 1 1 d . . . . .
H3CA H 1.0512 0.6606 0.8305 0.160 Uiso 1 1 d R U . . .
H4CA H 0.9244 0.6630 0.8455 0.160 Uiso 1 1 d R U . . .
O11W O 0.573(2) 0.8450(6) 0.6230(10) 0.161(7) Uani 0.5 1 d . U P . .
O12W O 0.6644(17) 0.8469(7) 0.6352(11) 0.155(8) Uani 0.5 1 d . U P . .
O8WB O 0.844(2) 0.8186(6) 0.7302(13) 0.089(7) Uani 0.25 1 d . U P C 1
O1AA O -0.029(3) 0.3367(8) 0.7114(13) 0.133(9) Uani 0.25 1 d . U P D 2
O8WC O 0.7855(19) 0.8221(4) 0.7835(11) 0.182(8) Uani 0.5 1 d . U P E 3
O0AA O 0.870(3) 0.7593(8) 0.7541(13) 0.137(10) Uani 0.25 1 d . U P F 3


_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 O16 1.691(4) . ?
Mo1 O14 1.712(3) . ?
Mo1 O13 1.933(3) . ?
Mo1 O5 1.935(3) . ?
Mo1 O8 2.228(3) . ?
Mo1 O18 2.386(3) . ?
Mo2 O22 1.700(4) . ?
Mo2 O3 1.703(4) . ?
Mo2 O2 1.906(3) . ?
Mo2 O15 1.927(3) . ?
Mo2 O12 2.315(3) . ?
Mo2 O6 2.389(3) . ?
Mo3 O11 1.696(3) . ?
Mo3 O4 1.733(3) . ?
Mo3 O5 1.896(3) . ?
Mo3 O7 1.929(3) . ?
Mo3 O21 2.296(3) . ?
Mo3 O18 2.360(3) . ?
Mo4 O19 1.703(4) . ?
Mo4 O1 1.712(4) . ?
Mo4 O13 1.896(3) . ?
Mo4 O2 1.926(3) . ?
Mo4 O9 2.288(3) . ?
Mo4 O8 2.388(3) . ?
Mo5 O23 1.694(4) . ?
Mo5 O10 1.732(3) . ?
Mo5 O7 1.885(3) . ?
Mo5 O15 1.935(3) . ?
Mo5 O6 2.202(3) . ?
Mo5 O21 2.403(3) . ?
Ni1 N9 2.038(4) . ?
Ni1 N13 2.044(4) . ?
Ni1 N11 2.057(4) . ?
Ni1 O4 2.060(3) . ?
Ni1 O1W 2.137(3) . ?
Ni1 N14 2.200(4) . ?
Ni2 N6 2.012(5) . ?
Ni2 O10 2.054(3) . ?
Ni2 N2 2.065(5) . ?
Ni2 N4 2.067(5) . ?
Ni2 O2W 2.152(4) . ?
Ni2 N7 2.190(4) . ?
P1 O12 1.513(3) . ?
P1 O8 1.531(3) . ?
P1 O21 1.532(3) . ?
P1 O17 1.568(4) . ?
P2 O9 1.505(3) . ?
P2 O18 1.519(3) . ?
P2 O6 1.535(3) . ?
P2 O20 1.575(4) . ?
O1W H 0.8799 . ?
O1W HA 0.8795 . ?
O2W HB 0.8526 . ?
O2W HC 0.8530 . ?
C41 N9 1.383(6) . ?
C41 C40 1.385(8) . ?
C41 C42 1.398(8) . ?
C42 N8 1.369(8) . ?
C42 C37 1.381(8) . ?
C43 N11 1.324(6) . ?
C43 N10 1.348(7) . ?
C43 C44 1.484(7) . ?
C44 N14 1.479(6) . ?
C44 HD 0.9700 . ?
C44 HE 0.9700 . ?
C45 N13 1.321(6) . ?
C45 N12 1.350(7) . ?
C45 C46 1.492(7) . ?
C46 N14 1.472(7) . ?
C46 HF 0.9700 . ?
C46 HG 0.9700 . ?
C47 N9 1.306(6) . ?
C47 N8 1.360(7) . ?
C47 C48 1.479(8) . ?
C48 N14 1.498(7) . ?
C48 HH 0.9700 . ?
C48 HI 0.9700 . ?
C7 C8 1.355(10) . ?
C7 C12 1.388(10) . ?
C7 HJ 0.9300 . ?
C8 C9 1.394(9) . ?
C8 HK 0.9300 . ?
C9 C10 1.371(8) . ?
C9 HL 0.9300 . ?
C10 C11 1.398(8) . ?
C10 HM 0.9300 . ?
C11 N4 1.385(7) . ?
C11 C12 1.389(8) . ?
C12 N3 1.390(8) . ?
C13 C14 1.361(9) . ?
C13 C18 1.378(8) . ?
C13 HN 0.9300 . ?
C14 C15 1.386(11) . ?
C14 HO 0.9300 . ?
C15 C16 1.361(11) . ?
C15 HP 0.9300 . ?
C16 C17 1.381(9) . ?
C16 HQ 0.9300 . ?
C17 N5 1.378(8) . ?
C17 C18 1.387(8) . ?
C18 N6 1.398(7) . ?
C19 N2 1.315(7) . ?
C19 N1 1.336(8) . ?
C19 C20 1.474(9) . ?
C20 N7 1.475(8) . ?
C20 HR 0.9700 . ?
C20 HS 0.9700 . ?
C21 N4 1.331(7) . ?
C21 N3 1.335(8) . ?
C21 C22 1.499(9) . ?
C22 N7 1.454(8) . ?
C22 HT 0.9700 . ?
C22 HU 0.9700 . ?
C23 N6 1.292(7) . ?
C23 N5 1.354(7) . ?
C23 C24 1.500(8) . ?
N1 C6 1.375(9) . ?
N1 HV 0.8600 . ?
N2 C5 1.379(7) . ?
N3 HW 0.8600 . ?
N5 HX 0.8600 . ?
N7 C24 1.464(8) . ?
N8 HY 0.8600 . ?
N10 C35 1.388(7) . ?
N10 HZ 0.8600 . ?
N11 C36 1.390(6) . ?
N12 C29 1.389(7) . ?
N12 H0AA 0.8600 . ?
N13 C30 1.394(7) . ?
C1 C6 1.386(10) . ?
C1 C2 1.395(10) . ?
C1 H1AA 0.9300 . ?
C2 C3 1.369(9) . ?
C2 H2AA 0.9300 . ?
C3 C4 1.382(9) . ?
C3 H3AA 0.9300 . ?
C4 C5 1.388(8) . ?
C4 H4AA 0.9300 . ?
C5 C6 1.400(8) . ?
C24 H5AA 0.9700 . ?
C24 H6AA 0.9700 . ?
C25 C26 1.374(8) . ?
C25 C30 1.383(7) . ?
C25 H7AA 0.9300 . ?
C26 C27 1.368(9) . ?
C26 H8AA 0.9300 . ?
C27 C28 1.358(10) . ?
C27 H9AA 0.9300 . ?
C28 C29 1.374(8) . ?
C28 H0BA 0.9300 . ?
C29 C30 1.396(8) . ?
C31 C32 1.379(8) . ?
C31 C36 1.388(7) . ?
C31 H1BA 0.9300 . ?
C32 C33 1.374(9) . ?
C32 H2BA 0.9300 . ?
C33 C34 1.355(9) . ?
C33 H3BA 0.9300 . ?
C34 C35 1.377(8) . ?
C34 H4BA 0.9300 . ?
C35 C36 1.388(7) . ?
C37 C38 1.351(10) . ?
C37 H5BA 0.9300 . ?
C38 C39 1.379(9) . ?
C38 H6BA 0.9300 . ?
C39 C40 1.401(8) . ?
C39 H7BA 0.9300 . ?
C40 H8BA 0.9300 . ?
O3W H3WA 0.887(19) . ?
O3W H3WB 0.854(17) . ?
O4W H4WA 0.8495 . ?
O4W H4WB 0.8502 . ?
O5W O8WA 1.12(4) 4_575 ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8499 . ?
O8WA O5W 1.12(4) 4_676 ?
O9W H1CA 0.8503 . ?
O9W H2CA 0.8482 . ?
O10W H3CA 0.8492 . ?
O10W H4CA 0.8499 . ?
O11W O12W 0.97(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Mo1 O14 104.32(17) . . ?
O16 Mo1 O13 99.32(16) . . ?
O14 Mo1 O13 96.83(16) . . ?
O16 Mo1 O5 97.95(16) . . ?
O14 Mo1 O5 101.35(15) . . ?
O13 Mo1 O5 150.91(14) . . ?
O16 Mo1 O8 98.64(15) . . ?
O14 Mo1 O8 156.19(15) . . ?
O13 Mo1 O8 73.06(13) . . ?
O5 Mo1 O8 81.34(12) . . ?
O16 Mo1 O18 167.40(15) . . ?
O14 Mo1 O18 85.37(14) . . ?
O13 Mo1 O18 87.29(13) . . ?
O5 Mo1 O18 71.89(13) . . ?
O8 Mo1 O18 72.89(11) . . ?
O22 Mo2 O3 102.10(19) . . ?
O22 Mo2 O2 99.59(17) . . ?
O3 Mo2 O2 102.80(16) . . ?
O22 Mo2 O15 101.27(17) . . ?
O3 Mo2 O15 101.38(16) . . ?
O2 Mo2 O15 143.75(14) . . ?
O22 Mo2 O12 172.79(15) . . ?
O3 Mo2 O12 85.11(16) . . ?
O2 Mo2 O12 78.27(13) . . ?
O15 Mo2 O12 77.33(14) . . ?
O22 Mo2 O6 85.40(15) . . ?
O3 Mo2 O6 168.71(15) . . ?
O2 Mo2 O6 84.00(13) . . ?
O15 Mo2 O6 68.59(12) . . ?
O12 Mo2 O6 87.52(11) . . ?
O11 Mo3 O4 103.07(16) . . ?
O11 Mo3 O5 99.84(17) . . ?
O4 Mo3 O5 102.46(15) . . ?
O11 Mo3 O7 101.37(17) . . ?
O4 Mo3 O7 98.31(14) . . ?
O5 Mo3 O7 145.95(14) . . ?
O11 Mo3 O21 92.05(14) . . ?
O4 Mo3 O21 163.22(14) . . ?
O5 Mo3 O21 81.74(13) . . ?
O7 Mo3 O21 71.21(12) . . ?
O11 Mo3 O18 169.67(15) . . ?
O4 Mo3 O18 86.05(14) . . ?
O5 Mo3 O18 73.12(13) . . ?
O7 Mo3 O18 81.81(13) . . ?
O21 Mo3 O18 79.60(11) . . ?
O19 Mo4 O1 101.87(19) . . ?
O19 Mo4 O13 101.38(16) . . ?
O1 Mo4 O13 100.62(17) . . ?
O19 Mo4 O2 102.63(16) . . ?
O1 Mo4 O2 99.30(17) . . ?
O13 Mo4 O2 144.71(14) . . ?
O19 Mo4 O9 84.62(16) . . ?
O1 Mo4 O9 173.50(16) . . ?
O13 Mo4 O9 78.21(13) . . ?
O2 Mo4 O9 78.72(13) . . ?
O19 Mo4 O8 169.43(15) . . ?
O1 Mo4 O8 86.00(15) . . ?
O13 Mo4 O8 69.94(13) . . ?
O2 Mo4 O8 82.78(13) . . ?
O9 Mo4 O8 87.61(11) . . ?
O23 Mo5 O10 103.77(17) . . ?
O23 Mo5 O7 97.93(16) . . ?
O10 Mo5 O7 102.67(15) . . ?
O23 Mo5 O15 100.50(16) . . ?
O10 Mo5 O15 94.11(15) . . ?
O7 Mo5 O15 151.29(14) . . ?
O23 Mo5 O6 91.86(15) . . ?
O10 Mo5 O6 161.32(15) . . ?
O7 Mo5 O6 84.92(13) . . ?
O15 Mo5 O6 72.70(13) . . ?
O23 Mo5 O21 160.44(14) . . ?
O10 Mo5 O21 93.80(14) . . ?
O7 Mo5 O21 69.41(12) . . ?
O15 Mo5 O21 86.55(13) . . ?
O6 Mo5 O21 72.68(11) . . ?
N9 Ni1 N13 92.17(17) . . ?
N9 Ni1 N11 90.69(17) . . ?
N13 Ni1 N11 159.03(16) . . ?
N9 Ni1 O4 98.15(15) . . ?
N13 Ni1 O4 101.24(15) . . ?
N11 Ni1 O4 98.91(15) . . ?
N9 Ni1 O1W 172.74(15) . . ?
N13 Ni1 O1W 86.87(15) . . ?
N11 Ni1 O1W 87.68(15) . . ?
O4 Ni1 O1W 89.09(13) . . ?
N9 Ni1 N14 82.20(16) . . ?
N13 Ni1 N14 79.81(16) . . ?
N11 Ni1 N14 80.01(16) . . ?
O4 Ni1 N14 178.88(15) . . ?
O1W Ni1 N14 90.55(15) . . ?
N6 Ni2 O10 98.82(16) . . ?
N6 Ni2 N2 90.21(19) . . ?
O10 Ni2 N2 98.59(16) . . ?
N6 Ni2 N4 91.09(19) . . ?
O10 Ni2 N4 102.10(17) . . ?
N2 Ni2 N4 158.82(17) . . ?
N6 Ni2 O2W 175.93(17) . . ?
O10 Ni2 O2W 85.17(15) . . ?
N2 Ni2 O2W 88.36(18) . . ?
N4 Ni2 O2W 88.88(19) . . ?
N6 Ni2 N7 82.42(18) . . ?
O10 Ni2 N7 177.68(18) . . ?
N2 Ni2 N7 79.42(18) . . ?
N4 Ni2 N7 79.80(18) . . ?
O2W Ni2 N7 93.57(17) . . ?
O12 P1 O8 108.90(19) . . ?
O12 P1 O21 111.66(19) . . ?
O8 P1 O21 111.18(18) . . ?
O12 P1 O17 107.5(2) . . ?
O8 P1 O17 108.3(2) . . ?
O21 P1 O17 109.13(19) . . ?
O9 P2 O18 112.02(19) . . ?
O9 P2 O6 108.95(19) . . ?
O18 P2 O6 111.97(19) . . ?
O9 P2 O20 109.0(2) . . ?
O18 P2 O20 105.3(2) . . ?
O6 P2 O20 109.5(2) . . ?
Mo2 O2 Mo4 150.70(19) . . ?
Mo3 O4 Ni1 163.6(2) . . ?
Mo3 O5 Mo1 123.94(18) . . ?
P2 O6 Mo5 130.52(19) . . ?
P2 O6 Mo2 132.34(18) . . ?
Mo5 O6 Mo2 95.33(11) . . ?
Mo5 O7 Mo3 126.49(17) . . ?
P1 O8 Mo1 130.67(19) . . ?
P1 O8 Mo4 133.88(19) . . ?
Mo1 O8 Mo4 93.59(12) . . ?
P2 O9 Mo4 120.47(18) . . ?
Mo5 O10 Ni2 152.7(2) . . ?
P1 O12 Mo2 119.89(18) . . ?
Mo4 O13 Mo1 123.06(17) . . ?
Mo2 O15 Mo5 123.14(16) . . ?
P2 O18 Mo3 127.26(18) . . ?
P2 O18 Mo1 128.07(19) . . ?
Mo3 O18 Mo1 90.86(11) . . ?
P1 O21 Mo3 126.50(18) . . ?
P1 O21 Mo5 128.54(18) . . ?
Mo3 O21 Mo5 92.89(11) . . ?
Ni1 O1W H 111.5 . . ?
Ni1 O1W HA 110.7 . . ?
H O1W HA 107.5 . . ?
Ni2 O2W HB 109.7 . . ?
Ni2 O2W HC 108.8 . . ?
HB O2W HC 109.3 . . ?
N9 C41 C40 130.8(5) . . ?
N9 C41 C42 108.8(5) . . ?
C40 C41 C42 120.4(5) . . ?
N8 C42 C37 132.0(6) . . ?
N8 C42 C41 105.3(5) . . ?
C37 C42 C41 122.8(6) . . ?
N11 C43 N10 112.7(5) . . ?
N11 C43 C44 120.8(5) . . ?
N10 C43 C44 126.5(5) . . ?
N14 C44 C43 107.6(4) . . ?
N14 C44 HD 110.2 . . ?
C43 C44 HD 110.2 . . ?
N14 C44 HE 110.2 . . ?
C43 C44 HE 110.2 . . ?
HD C44 HE 108.5 . . ?
N13 C45 N12 112.6(5) . . ?
N13 C45 C46 121.1(5) . . ?
N12 C45 C46 126.2(5) . . ?
N14 C46 C45 107.8(4) . . ?
N14 C46 HF 110.1 . . ?
C45 C46 HF 110.1 . . ?
N14 C46 HG 110.1 . . ?
C45 C46 HG 110.1 . . ?
HF C46 HG 108.5 . . ?
N9 C47 N8 111.4(5) . . ?
N9 C47 C48 124.5(5) . . ?
N8 C47 C48 124.0(5) . . ?
C47 C48 N14 111.4(4) . . ?
C47 C48 HH 109.3 . . ?
N14 C48 HH 109.3 . . ?
C47 C48 HI 109.3 . . ?
N14 C48 HI 109.3 . . ?
HH C48 HI 108.0 . . ?
C8 C7 C12 117.3(7) . . ?
C8 C7 HJ 121.3 . . ?
C12 C7 HJ 121.3 . . ?
C7 C8 C9 122.1(7) . . ?
C7 C8 HK 119.0 . . ?
C9 C8 HK 119.0 . . ?
C10 C9 C8 120.9(7) . . ?
C10 C9 HL 119.5 . . ?
C8 C9 HL 119.5 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 HM 121.1 . . ?
C11 C10 HM 121.1 . . ?
N4 C11 C12 109.4(5) . . ?
N4 C11 C10 130.6(5) . . ?
C12 C11 C10 119.9(6) . . ?
N3 C12 C11 105.4(6) . . ?
N3 C12 C7 132.7(6) . . ?
C11 C12 C7 121.8(7) . . ?
C14 C13 C18 117.4(7) . . ?
C14 C13 HN 121.3 . . ?
C18 C13 HN 121.3 . . ?
C13 C14 C15 121.7(7) . . ?
C13 C14 HO 119.2 . . ?
C15 C14 HO 119.2 . . ?
C16 C15 C14 122.3(7) . . ?
C16 C15 HP 118.9 . . ?
C14 C15 HP 118.9 . . ?
C15 C16 C17 115.8(7) . . ?
C15 C16 HQ 122.1 . . ?
C17 C16 HQ 122.1 . . ?
N5 C17 C16 131.7(7) . . ?
N5 C17 C18 105.6(5) . . ?
C16 C17 C18 122.7(6) . . ?
C13 C18 C17 120.3(6) . . ?
C13 C18 N6 131.1(6) . . ?
C17 C18 N6 108.6(5) . . ?
N2 C19 N1 111.8(6) . . ?
N2 C19 C20 122.5(6) . . ?
N1 C19 C20 125.7(6) . . ?
C19 C20 N7 107.3(5) . . ?
C19 C20 HR 110.3 . . ?
N7 C20 HR 110.3 . . ?
C19 C20 HS 110.3 . . ?
N7 C20 HS 110.3 . . ?
HR C20 HS 108.5 . . ?
N4 C21 N3 112.8(6) . . ?
N4 C21 C22 121.5(6) . . ?
N3 C21 C22 125.7(5) . . ?
N7 C22 C21 109.0(5) . . ?
N7 C22 HT 109.9 . . ?
C21 C22 HT 109.9 . . ?
N7 C22 HU 109.9 . . ?
C21 C22 HU 109.9 . . ?
HT C22 HU 108.3 . . ?
N6 C23 N5 112.8(6) . . ?
N6 C23 C24 123.0(5) . . ?
N5 C23 C24 124.1(6) . . ?
C19 N1 C6 108.1(6) . . ?
C19 N1 HV 126.0 . . ?
C6 N1 HV 126.0 . . ?
C19 N2 C5 106.4(5) . . ?
C19 N2 Ni2 111.7(4) . . ?
C5 N2 Ni2 141.4(4) . . ?
C21 N3 C12 107.2(5) . . ?
C21 N3 HW 126.4 . . ?
C12 N3 HW 126.4 . . ?
C21 N4 C11 105.1(5) . . ?
C21 N4 Ni2 112.4(4) . . ?
C11 N4 Ni2 142.4(4) . . ?
C23 N5 C17 107.0(5) . . ?
C23 N5 HX 126.5 . . ?
C17 N5 HX 126.5 . . ?
C23 N6 C18 105.9(5) . . ?
C23 N6 Ni2 114.0(4) . . ?
C18 N6 Ni2 140.0(4) . . ?
C22 N7 C24 113.3(6) . . ?
C22 N7 C20 112.7(5) . . ?
C24 N7 C20 109.4(5) . . ?
C22 N7 Ni2 107.5(4) . . ?
C24 N7 Ni2 108.0(4) . . ?
C20 N7 Ni2 105.6(4) . . ?
C47 N8 C42 107.9(5) . . ?
C47 N8 HY 126.0 . . ?
C42 N8 HY 126.0 . . ?
C47 N9 C41 106.6(4) . . ?
C47 N9 Ni1 113.0(4) . . ?
C41 N9 Ni1 139.8(4) . . ?
C43 N10 C35 107.3(4) . . ?
C43 N10 HZ 126.3 . . ?
C35 N10 HZ 126.3 . . ?
C43 N11 C36 104.9(4) . . ?
C43 N11 Ni1 112.3(3) . . ?
C36 N11 Ni1 141.3(3) . . ?
C45 N12 C29 107.0(5) . . ?
C45 N12 H0AA 126.5 . . ?
C29 N12 H0AA 126.5 . . ?
C45 N13 C30 105.8(4) . . ?
C45 N13 Ni1 113.4(4) . . ?
C30 N13 Ni1 140.3(4) . . ?
C46 N14 C44 113.4(4) . . ?
C46 N14 C48 112.4(4) . . ?
C44 N14 C48 111.0(4) . . ?
C46 N14 Ni1 106.5(3) . . ?
C44 N14 Ni1 104.7(3) . . ?
C48 N14 Ni1 108.3(3) . . ?
C6 C1 C2 116.2(7) . . ?
C6 C1 H1AA 121.9 . . ?
C2 C1 H1AA 121.9 . . ?
C3 C2 C1 121.5(7) . . ?
C3 C2 H2AA 119.3 . . ?
C1 C2 H2AA 119.3 . . ?
C2 C3 C4 122.6(7) . . ?
C2 C3 H3AA 118.7 . . ?
C4 C3 H3AA 118.7 . . ?
C3 C4 C5 117.0(6) . . ?
C3 C4 H4AA 121.5 . . ?
C5 C4 H4AA 121.5 . . ?
N2 C5 C4 131.1(5) . . ?
N2 C5 C6 108.4(5) . . ?
C4 C5 C6 120.4(6) . . ?
C1 C6 N1 132.5(7) . . ?
C1 C6 C5 122.3(7) . . ?
N1 C6 C5 105.1(6) . . ?
N7 C24 C23 112.3(5) . . ?
N7 C24 H5AA 109.2 . . ?
C23 C24 H5AA 109.2 . . ?
N7 C24 H6AA 109.2 . . ?
C23 C24 H6AA 109.2 . . ?
H5AA C24 H6AA 107.9 . . ?
C26 C25 C30 117.8(6) . . ?
C26 C25 H7AA 121.1 . . ?
C30 C25 H7AA 121.1 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H8AA 119.7 . . ?
C25 C26 H8AA 119.7 . . ?
C28 C27 C26 123.1(7) . . ?
C28 C27 H9AA 118.5 . . ?
C26 C27 H9AA 118.5 . . ?
C27 C28 C29 116.9(7) . . ?
C27 C28 H0BA 121.6 . . ?
C29 C28 H0BA 121.6 . . ?
C28 C29 N12 132.8(6) . . ?
C28 C29 C30 121.4(6) . . ?
N12 C29 C30 105.8(5) . . ?
C25 C30 N13 131.0(5) . . ?
C25 C30 C29 120.2(5) . . ?
N13 C30 C29 108.7(5) . . ?
C32 C31 C36 116.8(5) . . ?
C32 C31 H1BA 121.6 . . ?
C36 C31 H1BA 121.6 . . ?
C33 C32 C31 122.2(6) . . ?
C33 C32 H2BA 118.9 . . ?
C31 C32 H2BA 118.9 . . ?
C34 C33 C32 121.8(6) . . ?
C34 C33 H3BA 119.1 . . ?
C32 C33 H3BA 119.1 . . ?
C33 C34 C35 116.5(6) . . ?
C33 C34 H4BA 121.8 . . ?
C35 C34 H4BA 121.8 . . ?
C34 C35 C36 123.0(6) . . ?
C34 C35 N10 131.9(5) . . ?
C36 C35 N10 105.1(5) . . ?
C31 C36 C35 119.6(5) . . ?
C31 C36 N11 130.5(5) . . ?
C35 C36 N11 109.9(5) . . ?
C38 C37 C42 116.5(7) . . ?
C38 C37 H5BA 121.8 . . ?
C42 C37 H5BA 121.8 . . ?
C37 C38 C39 122.3(7) . . ?
C37 C38 H6BA 118.8 . . ?
C39 C38 H6BA 118.8 . . ?
C38 C39 C40 122.0(7) . . ?
C38 C39 H7BA 119.0 . . ?
C40 C39 H7BA 119.0 . . ?
C41 C40 C39 116.0(6) . . ?
C41 C40 H8BA 122.0 . . ?
C39 C40 H8BA 122.0 . . ?
H3WA O3W H3WB 109(2) . . ?
H4WA O4W H4WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
H1CA O9W H2CA 109.7 . . ?
H3CA O10W H4CA 109.6 . . ?

_refine_diff_density_max         0.990
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1412099'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-09-02 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            'C48 H55 Mo12 N14 Ni2 O46.50 P'
_chemical_formula_weight         2871.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   13.907(2)
_cell_length_b                   24.215(4)
_cell_length_c                   24.310(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.604(2)
_cell_angle_gamma                90
_cell_volume                     8020(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.96

_exptl_crystal_description       strip
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_F_000             5552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.390
_shelx_estimated_absorpt_T_min   0.687
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_T_max  0.7624
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58856
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.199
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26620
_reflns_number_gt                21904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000084(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.506(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         26620
_refine_ls_number_parameters     2235
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53374(6) 0.41853(3) 1.02171(3) 0.0263(2) Uani 1 1 d . . . . .
Mo2 Mo 0.26440(6) 0.36110(3) 0.42448(3) 0.02394(19) Uani 1 1 d . . . . .
Mo3 Mo 0.76382(6) 0.31397(3) 0.92772(3) 0.0274(2) Uani 1 1 d . . . . .
Mo4 Mo 0.49566(6) 0.32230(3) 0.91551(3) 0.0313(2) Uani 1 1 d . . . . .
Mo5 Mo 0.23360(6) 0.11299(3) 0.37695(3) 0.0248(2) Uani 1 1 d . . . . .
Mo6 Mo 0.06794(6) 0.26156(3) 0.54109(3) 0.0269(2) Uani 1 1 d . . . . .
Mo7 Mo -0.03154(6) 0.11953(3) 0.38646(3) 0.0283(2) Uani 1 1 d . . . . .
Mo8 Mo 0.37687(6) 0.22967(3) 0.39586(3) 0.0268(2) Uani 1 1 d . . . . .
Mo9 Mo 0.19769(6) 0.21378(3) 0.27676(3) 0.0263(2) Uani 1 1 d . . . . .
Mo10 Mo 0.08523(6) 0.34859(3) 0.30634(3) 0.0282(2) Uani 1 1 d . . . . .
Mo11 Mo 0.16374(6) 0.13656(3) 0.51549(3) 0.0277(2) Uani 1 1 d . . . . .
Mo12 Mo 0.37505(6) 0.44602(3) 0.89663(3) 0.0282(2) Uani 1 1 d . . . . .
Mo13 Mo 0.51500(6) 0.57285(3) 0.87906(3) 0.0293(2) Uani 1 1 d . . . . .
Mo14 Mo 0.76921(6) 0.56313(3) 0.88978(3) 0.0323(2) Uani 1 1 d . . . . .
Mo15 Mo 0.47392(6) 0.46614(3) 0.76806(3) 0.0299(2) Uani 1 1 d . . . . .
Mo16 Mo 0.66904(6) 0.54620(3) 1.00683(3) 0.0313(2) Uani 1 1 d . . . . .
Mo17 Mo 0.59809(7) 0.34242(4) 0.79049(3) 0.0350(2) Uani 1 1 d . . . . .
Mo18 Mo 0.73175(6) 0.45945(4) 0.77864(3) 0.0323(2) Uani 1 1 d . . . . .
Mo19 Mo 0.02508(7) 0.36532(4) 0.43065(4) 0.0430(3) Uani 1 1 d . . . . .
Mo20 Mo -0.07159(6) 0.22294(3) 0.28734(3) 0.0290(2) Uani 1 1 d . . . . .
Mo21 Mo 0.89512(6) 0.43031(4) 0.91312(4) 0.0331(2) Uani 1 1 d . . . . .
Mo22 Mo -0.13179(6) 0.24348(3) 0.41595(3) 0.0295(2) Uani 1 1 d . . . . .
Mo23 Mo 0.30341(7) 0.24918(4) 0.52949(4) 0.0414(3) Uani 1 1 d . . . . .
Mo24 Mo 0.79679(7) 0.41427(4) 1.02696(4) 0.0438(3) Uani 1 1 d . . . . .
P1 P 0.12297(16) 0.23802(9) 0.40643(9) 0.0168(5) Uani 1 1 d . . . . .
P2 P 0.63407(16) 0.44158(9) 0.90050(9) 0.0172(5) Uani 1 1 d . . . . .
Ni1 Ni 0.04399(8) 0.33527(5) 0.66272(4) 0.0253(3) Uani 1 1 d . . . . .
Ni2 Ni 0.82796(8) 0.18507(5) 0.99787(4) 0.0231(3) Uani 1 1 d . . . . .
Ni3 Ni 0.48642(9) 0.34788(5) 1.14215(5) 0.0302(3) Uani 1 1 d . . . . .
Ni4 Ni 0.38997(9) 0.47495(5) 0.49307(5) 0.0310(3) Uani 1 1 d . . . . .
O1 O 0.8048(4) 0.2473(2) 0.9343(2) 0.0244(15) Uani 1 1 d . . . . .
O2 O 0.5794(5) 0.2874(3) 0.7459(3) 0.042(2) Uani 1 1 d . . . . .
O3 O 0.4995(4) 0.2331(3) 0.3956(3) 0.0396(19) Uani 1 1 d . . . . .
O4 O 0.3365(4) 0.3021(2) 0.3913(2) 0.0273(16) Uani 1 1 d . . . . .
O5 O 0.0428(4) 0.1215(2) 0.4611(2) 0.0267(16) Uani 1 1 d . . . . .
O6 O -0.0489(4) 0.2381(2) 0.4890(2) 0.0292(16) Uani 1 1 d . . . . .
O7 O 0.4958(4) 0.4110(3) 1.0836(2) 0.0335(17) Uani 1 1 d . . . . .
O8 O 0.1750(5) 0.0783(2) 0.5534(3) 0.0340(18) Uani 1 1 d . . . . .
O9 O 0.0235(5) 0.2774(2) 0.5995(2) 0.0297(17) Uani 1 1 d . . . . .
O10 O 0.0197(4) 0.2157(2) 0.3829(2) 0.0204(14) Uani 1 1 d . . . . .
O11 O 0.2690(4) 0.0473(2) 0.3703(2) 0.0325(17) Uani 1 1 d . . . . .
O12 O 0.0609(4) 0.3265(2) 0.5022(2) 0.0269(16) Uani 1 1 d . . . . .
O13 O 0.0955(4) 0.1826(2) 0.5555(2) 0.0244(15) Uani 1 1 d . . . . .
O14 O 0.3549(4) 0.1485(2) 0.3871(2) 0.0232(15) Uani 1 1 d . . . . .
O15 O 0.8726(4) 0.3513(2) 0.9092(2) 0.0302(16) Uani 1 1 d . . . . .
O16 O 0.3267(4) 0.2248(2) 0.3117(2) 0.0286(16) Uani 1 1 d . . . . .
O17 O 0.3713(4) 0.2249(2) 0.4686(2) 0.0303(17) Uani 1 1 d . . . . .
O18 O 0.2098(4) 0.1359(2) 0.2986(2) 0.0232(15) Uani 1 1 d . . . . .
O19 O 0.3802(4) 0.3679(2) 0.8928(3) 0.0311(17) Uani 1 1 d . . . . .
O20 O 0.2068(4) 0.3773(2) 0.3439(2) 0.0284(16) Uani 1 1 d . . . . .
O21 O 0.1964(4) 0.2096(2) 0.3764(2) 0.0185(14) Uani 1 1 d . . . . .
O22 O -0.0858(4) 0.0570(3) 0.3840(3) 0.0363(18) Uani 1 1 d . . . . .
O23 O 0.3509(4) 0.4114(2) 0.4357(2) 0.0300(17) Uani 1 1 d . . . . .
O24 O 0.1517(4) 0.2266(2) 0.4697(2) 0.0191(14) Uani 1 1 d . . . . .
O25 O 0.5488(4) 0.4190(2) 0.9235(2) 0.0275(16) Uani 1 1 d . . . . .
O26 O 0.7614(4) 0.4914(2) 1.0279(2) 0.0308(17) Uani 1 1 d . . . . .
O27 O 0.1599(4) 0.2862(2) 0.2819(2) 0.0263(16) Uani 1 1 d . . . . .
O28 O 0.4406(5) 0.6285(3) 0.8617(3) 0.046(2) Uani 1 1 d . . . . .
O29 O 0.4051(5) 0.4432(3) 0.9747(2) 0.0358(18) Uani 1 1 d . . . . .
O30 O 0.2098(4) 0.2079(3) 0.2090(2) 0.0316(17) Uani 1 1 d . . . . .
O31 O 0.5133(4) 0.3274(3) 0.8401(2) 0.0355(18) Uani 1 1 d . . . . .
O32 O 0.6162(4) 0.4328(2) 0.8377(2) 0.0270(16) Uani 1 1 d . . . . .
O33 O -0.0838(4) 0.3152(2) 0.4119(2) 0.0290(17) Uani 1 1 d . . . . .
O34 O 0.2258(4) 0.1159(2) 0.4525(2) 0.0275(16) Uani 1 1 d . . . . .
O35 O 0.9061(4) 0.4301(3) 0.9914(3) 0.0345(18) Uani 1 1 d . . . . .
O36 O 0.4453(5) 0.2587(3) 0.9190(3) 0.041(2) Uani 1 1 d . . . . .
O37 O 0.6825(5) 0.5861(3) 1.0627(3) 0.042(2) Uani 1 1 d . . . . .
O38 O 0.2528(4) 0.4569(3) 0.8842(3) 0.0405(19) Uani 1 1 d . . . . .
O39 O 0.5694(5) 0.4947(2) 1.0191(2) 0.0333(18) Uani 1 1 d . . . . .
O40 O 1.0167(5) 0.4344(3) 0.9076(3) 0.045(2) Uani 1 1 d . . . . .
O41 O 0.0497(4) 0.1991(2) 0.2679(2) 0.0285(16) Uani 1 1 d . . . . .
O42 O -0.0226(4) 0.2932(3) 0.2910(2) 0.0307(17) Uani 1 1 d . . . . .
O43 O 0.3988(4) 0.4461(3) 0.8207(2) 0.0323(17) Uani 1 1 d . . . . .
O44 O 0.1240(4) 0.3006(2) 0.3964(2) 0.0211(15) Uani 1 1 d . . . . .
O45 O 0.2037(4) 0.2715(2) 0.5700(2) 0.0289(17) Uani 1 1 d . . . . .
O46 O -0.0362(4) 0.4248(3) 0.4529(3) 0.0374(18) Uani 1 1 d . . . . .
O47 O 0.8597(5) 0.5084(3) 0.9144(2) 0.0340(18) Uani 1 1 d . . . . .
O48 O 0.6863(4) 0.3862(3) 0.7569(3) 0.0334(18) Uani 1 1 d . . . . .
O49 O 0.6439(4) 0.5043(2) 0.9127(2) 0.0260(16) Uani 1 1 d . . . . .
O50 O 0.6617(4) 0.3997(2) 1.0396(3) 0.0335(18) Uani 1 1 d . . . . .
O51 O 0.3902(5) 0.4860(3) 0.7125(3) 0.040(2) Uani 1 1 d . . . . .
N20 N -0.0965(6) 0.4799(3) 0.6183(3) 0.034(2) Uani 1 1 d . . . . .
H H -0.0992 0.5141 0.6276 0.041 Uiso 1 1 calc R U . . .
O53 O 0.7282(4) 0.4135(2) 0.9286(2) 0.0252(16) Uani 1 1 d . . . . .
O54 O 0.8313(4) 0.4322(2) 0.8335(2) 0.0298(17) Uani 1 1 d . . . . .
O55 O 0.2827(4) 0.1726(2) 0.5468(2) 0.0314(17) Uani 1 1 d . . . . .
N3 N 0.7109(6) 0.1378(3) 0.9657(3) 0.033(2) Uani 1 1 d . . . . .
O57 O 0.6311(4) 0.3057(3) 0.9357(2) 0.0340(18) Uani 1 1 d . . . . .
O58 O 0.0614(5) 0.3871(3) 0.2478(3) 0.0393(19) Uani 1 1 d . . . . .
O59 O 0.4992(4) 0.3474(2) 0.9906(2) 0.0297(16) Uani 1 1 d . . . . .
O60 O -0.1627(4) 0.2421(3) 0.3342(2) 0.0310(17) Uani 1 1 d . . . . .
O61 O 0.8610(5) 0.4061(3) 1.0990(3) 0.048(2) Uani 1 1 d . . . . .
O62 O 0.0174(4) 0.3858(2) 0.3519(2) 0.0292(17) Uani 1 1 d . . . . .
O63 O 0.5628(4) 0.5879(3) 0.9562(3) 0.0348(18) Uani 1 1 d . . . . .
O64 O 0.7392(5) 0.5271(3) 0.8177(3) 0.0342(18) Uani 1 1 d . . . . .
O65 O -0.1484(5) 0.2213(3) 0.2240(2) 0.0378(19) Uani 1 1 d . . . . .
O66 O -0.0850(4) 0.1464(2) 0.3122(2) 0.0263(16) Uani 1 1 d . . . . .
O67 O 0.7051(5) 0.3192(3) 0.8472(2) 0.0362(18) Uani 1 1 d . . . . .
O68 O 0.7530(5) 0.5827(3) 0.9645(2) 0.0366(18) Uani 1 1 d . . . . .
O69 O 0.1600(4) 0.3964(2) 0.4439(2) 0.0271(16) Uani 1 1 d . . . . .
O70 O 0.4269(5) 0.5198(3) 0.8992(2) 0.0348(18) Uani 1 1 d . . . . .
O71 O 0.0888(4) 0.1030(2) 0.3636(2) 0.0264(16) Uani 1 1 d . . . . .
O1W O 0.7277(5) 0.2281(3) 1.0396(3) 0.0397(19) Uani 1 1 d . . . . .
O73 O 0.7925(5) 0.4744(3) 0.7269(2) 0.048(2) Uani 1 1 d . . . . .
O74 O -0.2446(5) 0.2542(3) 0.4308(3) 0.0395(19) Uani 1 1 d . . . . .
O75 O -0.1300(4) 0.1623(2) 0.4118(2) 0.0248(16) Uani 1 1 d . . . . .
O76 O 0.7997(5) 0.3370(2) 1.0018(2) 0.0327(17) Uani 1 1 d . . . . .
O77 O 0.4941(5) 0.3924(3) 0.7492(3) 0.0365(19) Uani 1 1 d . . . . .
O78 O 0.5002(5) 0.5337(2) 0.8095(2) 0.0319(17) Uani 1 1 d . . . . .
O79 O 0.4103(4) 0.2641(3) 0.5834(3) 0.0354(18) Uani 1 1 d . . . . .
O80 O 0.2927(4) 0.3194(2) 0.4877(2) 0.0281(16) Uani 1 1 d . . . . .
O5W O 0.5225(6) 0.2034(3) 1.0225(3) 0.063(3) Uani 1 1 d . . . . .
N19 N -0.0501(6) 0.3912(3) 0.6221(3) 0.034(2) Uani 1 1 d . . . . .
N21 N 0.0618(5) 0.3975(3) 0.7280(3) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.5840(7) 0.0843(4) 0.9231(4) 0.033(3) Uani 1 1 d . . . . .
N16 N 0.1548(6) 0.2997(3) 0.7173(3) 0.032(2) Uani 1 1 d . . . . .
O86 O 0.8419(5) 0.6159(3) 0.8765(3) 0.043(2) Uani 1 1 d . . . . .
O87 O 0.5959(5) 0.4838(3) 0.7392(3) 0.0375(19) Uani 1 1 d . . . . .
C64 C -0.1247(6) 0.3990(4) 0.5751(4) 0.026(2) Uani 1 1 d . . . . .
C11 C 0.6417(6) 0.1299(4) 0.9159(3) 0.028(2) Uani 1 1 d . . . . .
O6W O 0.6104(6) 0.6035(3) 0.7390(3) 0.060(2) Uani 1 1 d . . . . .
N6 N 0.9346(5) 0.2211(3) 1.0548(3) 0.0268(19) Uani 1 1 d . . . . .
N5 N 1.0059(5) 0.2256(3) 1.1445(3) 0.034(2) Uani 1 1 d . . . . .
HA H 1.0216 0.2165 1.1794 0.040 Uiso 1 1 calc R U . . .
N4 N 0.6174(5) 0.0657(3) 0.9771(3) 0.037(2) Uani 1 1 d . . . . .
HB H 0.5941 0.0384 0.9929 0.045 Uiso 1 1 calc R U . . .
O3W O 0.3059(5) 0.4400(3) 0.5494(3) 0.042(2) Uani 1 1 d . . . . .
N3A N 0.8475(6) 0.1212(3) 1.0628(3) 0.030(2) Uani 1 1 d . . . . .
N18 N -0.0514(5) 0.3032(3) 0.7071(3) 0.028(2) Uani 1 1 d . . . . .
N11 N 0.6103(6) 0.3706(3) 1.1970(3) 0.038(2) Uani 1 1 d . . . . .
C65 C -0.1657(6) 0.3627(4) 0.5337(4) 0.032(3) Uani 1 1 d . . . . .
HC H -0.1466 0.3258 0.5355 0.038 Uiso 1 1 calc R U . . .
N27 N 0.1893(7) 0.5965(4) 0.4965(4) 0.062(3) Uani 1 1 d . . . . .
HD H 0.1728 0.6225 0.5168 0.075 Uiso 1 1 calc R U . . .
N23 N 0.5048(6) 0.4352(4) 0.5425(3) 0.044(3) Uani 1 1 d . . . . .
O4W O 0.1537(5) 0.3761(3) 0.6279(3) 0.0405(19) Uani 1 1 d . . . . .
O2W O 0.5810(5) 0.2948(3) 1.1063(3) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.9196(5) 0.1361(3) 0.9657(3) 0.030(2) Uani 1 1 d . . . . .
C63 C -0.1522(6) 0.4544(4) 0.5715(4) 0.029(2) Uani 1 1 d . . . . .
N17 N -0.1247(6) 0.3101(3) 0.7792(3) 0.046(2) Uani 1 1 d . . . . .
HE H -0.1402 0.3229 0.8093 0.056 Uiso 1 1 calc R U . . .
C89 C 0.5135(6) 0.5096(4) 0.3987(4) 0.033(3) Uani 1 1 d . . . . .
C68 C 0.1930(7) 0.3330(4) 0.7595(4) 0.040(3) Uani 1 1 d . . . . .
C17 C 0.9985(6) 0.2672(4) 1.0633(3) 0.025(2) Uani 1 1 d . . . . .
C53 C 0.1940(7) 0.2465(4) 0.7338(4) 0.036(3) Uani 1 1 d . . . . .
C28 C 0.3327(7) 0.4355(4) 1.1751(4) 0.035(3) Uani 1 1 d . . . . .
C44 C 0.3823(7) 0.3661(4) 1.2293(4) 0.039(3) Uani 1 1 d . . . . .
C70 C -0.0616(7) 0.3341(4) 0.7497(4) 0.034(3) Uani 1 1 d . . . . .
C24 C 0.6933(7) 0.0982(4) 1.0007(4) 0.034(3) Uani 1 1 d . . . . .
C72 C -0.0371(7) 0.4406(4) 0.6465(4) 0.038(3) Uani 1 1 d . . . . .
N13 N 0.3934(6) 0.3893(3) 1.1821(3) 0.032(2) Uani 1 1 d . . . . .
C9A C 0.5103(7) 0.5612(4) 0.4702(4) 0.042(3) Uani 1 1 d . . . . .
C16 C 1.0414(6) 0.2705(4) 1.1202(4) 0.029(2) Uani 1 1 d . . . . .
C66 C -0.2363(7) 0.3820(4) 0.4888(4) 0.036(3) Uani 1 1 d . . . . .
HF H -0.2659 0.3576 0.4609 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7500(7) 0.0931(4) 1.0596(4) 0.034(3) Uani 1 1 d . . . . .
HG H 0.7597 0.0545 1.0698 0.041 Uiso 1 1 calc R U . . .
HH H 0.7143 0.1105 1.0854 0.041 Uiso 1 1 calc R U . . .
N26 N 0.2737(6) 0.5278(3) 0.4697(3) 0.038(2) Uani 1 1 d . . . . .
C18 C 1.0194(6) 0.3064(4) 1.0261(4) 0.032(3) Uani 1 1 d . . . . .
HI H 0.9925 0.3038 0.9879 0.039 Uiso 1 1 calc R U . . .
N12 N 0.3182(6) 0.3929(4) 1.2540(3) 0.048(3) Uani 1 1 d . . . . .
HJ H 0.3008 0.3837 1.2847 0.058 Uiso 1 1 calc R U . . .
N25 N 0.4736(6) 0.5145(3) 0.4471(3) 0.036(2) Uani 1 1 d . . . . .
C62 C -0.2223(7) 0.4759(4) 0.5278(4) 0.038(3) Uani 1 1 d . . . . .
HK H -0.2410 0.5128 0.5266 0.045 Uiso 1 1 calc R U . . .
C58 C -0.1585(7) 0.2621(4) 0.7523(4) 0.039(3) Uani 1 1 d . . . . .
C76 C 0.1643(7) 0.5119(4) 0.3753(4) 0.043(3) Uani 1 1 d . . . . .
HL H 0.2020 0.4836 0.3647 0.052 Uiso 1 1 calc R U . . .
C60 C -0.1296(7) 0.2145(4) 0.6718(4) 0.045(3) Uani 1 1 d . . . . .
HM H -0.0995 0.2119 0.6410 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9532(7) 0.0928(4) 0.9957(4) 0.038(3) Uani 1 1 d . . . . .
N10 N 0.7291(7) 0.3485(4) 1.2681(4) 0.061(3) Uani 1 1 d . . . . .
HN H 0.7604 0.3302 1.2965 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3091(7) 0.4727(4) 1.1318(5) 0.048(3) Uani 1 1 d . . . . .
HO H 0.3369 0.4702 1.1001 0.058 Uiso 1 1 calc R U . . .
C82 C 0.5516(7) 0.3837(4) 0.5489(4) 0.039(3) Uani 1 1 d . . . . .
N28 N 0.4348(7) 0.5411(4) 0.5518(3) 0.048(3) Uani 1 1 d . . . . .
C3 C 1.0202(7) 0.0847(4) 0.9223(4) 0.039(3) Uani 1 1 d . . . . .
C15 C 1.1046(7) 0.3117(4) 1.1408(4) 0.038(3) Uani 1 1 d . . . . .
HP H 1.1351 0.3122 1.1786 0.046 Uiso 1 1 calc R U . . .
C61 C -0.2632(7) 0.4381(4) 0.4856(5) 0.047(3) Uani 1 1 d . . . . .
HQ H -0.3090 0.4504 0.4548 0.057 Uiso 1 1 calc R U . . .
N9 N 0.3776(6) 0.2980(3) 1.1009(4) 0.040(2) Uani 1 1 d . . . . .
C59 C -0.1142(7) 0.2580(4) 0.7065(4) 0.034(3) Uani 1 1 d . . . . .
C71 C 0.0410(7) 0.4509(4) 0.6975(4) 0.041(3) Uani 1 1 d . . . . .
HR H 0.1000 0.4649 0.6867 0.049 Uiso 1 1 calc R U . . .
HS H 0.0187 0.4781 0.7215 0.049 Uiso 1 1 calc R U . . .
C5 C 0.9576(8) 0.1687(4) 0.8732(4) 0.045(3) Uani 1 1 d . . . . .
HT H 0.9221 0.2014 0.8711 0.054 Uiso 1 1 calc R U . . .
C14 C 1.1236(8) 0.3542(4) 1.1039(4) 0.046(3) Uani 1 1 d . . . . .
HU H 1.1631 0.3843 1.1171 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6288(8) 0.1592(5) 0.8663(4) 0.051(3) Uani 1 1 d . . . . .
HV H 0.6649 0.1908 0.8626 0.061 Uiso 1 1 calc R U . . .
N1 N 1.0116(6) 0.0601(3) 0.9720(3) 0.043(2) Uani 1 1 d . . . . .
HW H 1.0384 0.0296 0.9854 0.052 Uiso 1 1 calc R U . . .
C77 C 0.1924(7) 0.5378(4) 0.4278(4) 0.038(3) Uani 1 1 d . . . . .
N24 N 0.5716(6) 0.5876(4) 0.4421(4) 0.056(3) Uani 1 1 d . . . . .
HX H 0.6020 0.6183 0.4508 0.067 Uiso 1 1 calc R U . . .
C35 C 0.6811(7) 0.4136(4) 1.2058(4) 0.034(3) Uani 1 1 d . . . . .
C83 C 0.5459(7) 0.3393(5) 0.5120(4) 0.046(3) Uani 1 1 d . . . . .
HY H 0.5082 0.3418 0.4759 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0800(7) 0.3488(4) 1.0464(4) 0.039(3) Uani 1 1 d . . . . .
HZ H 1.0934 0.3754 1.0214 0.047 Uiso 1 1 calc R U . . .
C22 C 0.9436(7) 0.1987(4) 1.1053(4) 0.036(3) Uani 1 1 d . . . . .
C34 C 0.6840(6) 0.4613(4) 1.1765(4) 0.030(2) Uani 1 1 d . . . . .
H0AA H 0.6351 0.4698 1.1455 0.036 Uiso 1 1 calc R U . . .
N22 N 0.5979(8) 0.4330(5) 0.6265(4) 0.073(4) Uani 1 1 d . . . . .
H1AA H 0.6259 0.4430 0.6598 0.087 Uiso 1 1 calc R U . . .
C29 C 0.2851(7) 0.4383(4) 1.2207(4) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.8817(7) 0.1515(4) 1.1157(4) 0.036(3) Uani 1 1 d . . . . .
H2AA H 0.9194 0.1270 1.1435 0.043 Uiso 1 1 calc R U . . .
H3AA H 0.8258 0.1648 1.1301 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2850(7) 0.3263(5) 1.0037(4) 0.048(3) Uani 1 1 d . . . . .
H4AA H 0.3057 0.3629 1.0062 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3146(8) 0.2894(4) 1.0489(5) 0.045(3) Uani 1 1 d . . . . .
N8 N 0.3138(7) 0.2125(4) 1.0984(4) 0.063(3) Uani 1 1 d . . . . .
H5AA H 0.3015 0.1798 1.1090 0.076 Uiso 1 1 calc R U . . .
C69 C -0.0085(7) 0.3862(4) 0.7656(4) 0.043(3) Uani 1 1 d . . . . .
H6AA H 0.0269 0.3839 0.8042 0.051 Uiso 1 1 calc R U . . .
H7AA H -0.0552 0.4164 0.7629 0.051 Uiso 1 1 calc R U . . .
C46 C 0.3743(9) 0.2500(4) 1.1277(5) 0.053(3) Uani 1 1 d . . . . .
C8 C 0.5034(8) 0.0928(5) 0.8281(4) 0.059(4) Uani 1 1 d . . . . .
H8AA H 0.4585 0.0803 0.7969 0.070 Uiso 1 1 calc R U . . .
C92 C 0.2676(8) 0.5649(4) 0.5093(4) 0.044(3) Uani 1 1 d . . . . .
C52 C 0.2520(8) 0.2508(5) 0.7855(5) 0.055(4) Uani 1 1 d . . . . .
C9 C 0.5128(8) 0.0649(5) 0.8787(5) 0.055(4) Uani 1 1 d . . . . .
H9AA H 0.4735 0.0348 0.8828 0.066 Uiso 1 1 calc R U . . .
C94 C 0.5357(8) 0.4647(5) 0.5900(4) 0.049(3) Uani 1 1 d . . . . .
C57 C -0.2242(8) 0.2216(5) 0.7634(5) 0.064(4) Uani 1 1 d . . . . .
H0BA H -0.2557 0.2248 0.7936 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6458(8) 0.3321(5) 1.2340(4) 0.048(3) Uani 1 1 d . . . . .
C19 C 0.9268(7) 0.0826(4) 1.0515(4) 0.041(3) Uani 1 1 d . . . . .
H1BA H 0.9849 0.0872 1.0808 0.049 Uiso 1 1 calc R U . . .
H2BA H 0.9045 0.0448 1.0530 0.049 Uiso 1 1 calc R U . . .
C67 C 0.1677(7) 0.3929(4) 0.7587(4) 0.038(3) Uani 1 1 d . . . . .
H3BA H 0.2102 0.4139 0.7394 0.046 Uiso 1 1 calc R U . . .
H4BA H 0.1750 0.4070 0.7967 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2748(8) 0.2378(5) 1.0468(5) 0.056(4) Uani 1 1 d . . . . .
C4 C 0.9650(7) 0.1336(4) 0.9180(3) 0.039(3) Uani 1 1 d . . . . .
N15 N 0.2545(7) 0.3057(4) 0.8011(4) 0.059(3) Uani 1 1 d . . . . .
H5BA H 0.2885 0.3199 0.8312 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2212(8) 0.4805(5) 1.2269(5) 0.065(4) Uani 1 1 d . . . . .
H6BA H 0.1933 0.4834 1.2585 0.079 Uiso 1 1 calc R U . . .
C78 C 0.1375(8) 0.5794(5) 0.4432(4) 0.050(3) Uani 1 1 d . . . . .
C9B C 0.4966(9) 0.5160(5) 0.6030(4) 0.058(4) Uani 1 1 d . . . . .
H7BA H 0.5499 0.5409 0.6183 0.070 Uiso 1 1 calc R U . . .
H8BA H 0.4572 0.5105 0.6313 0.070 Uiso 1 1 calc R U . . .
C75 C 0.0799(8) 0.5294(5) 0.3401(5) 0.058(4) Uani 1 1 d . . . . .
H9BA H 0.0585 0.5123 0.3055 0.069 Uiso 1 1 calc R U . . .
C88 C 0.5746(7) 0.5524(4) 0.3940(4) 0.042(3) Uani 1 1 d . . . . .
C74 C 0.0259(8) 0.5736(5) 0.3568(6) 0.072(4) Uani 1 1 d . . . . .
H0CA H -0.0295 0.5864 0.3320 0.086 Uiso 1 1 calc R U . . .
C90 C 0.5011(8) 0.4679(5) 0.3587(4) 0.049(3) Uani 1 1 d . . . . .
H1CA H 0.4620 0.4372 0.3614 0.059 Uiso 1 1 calc R U . . .
C45 C 0.4396(10) 0.2381(5) 1.1834(5) 0.069(4) Uani 1 1 d . . . . .
H2CA H 0.4892 0.2115 1.1783 0.083 Uiso 1 1 calc R U . . .
H3CA H 0.4010 0.2219 1.2083 0.083 Uiso 1 1 calc R U . . .
C54 C 0.1750(7) 0.1971(4) 0.7054(4) 0.040(3) Uani 1 1 d . . . . .
H4CA H 0.1340 0.1949 0.6702 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5934(8) 0.2786(5) 1.2362(5) 0.056(4) Uani 1 1 d . . . . .
H5CA H 0.6203 0.2503 1.2154 0.067 Uiso 1 1 calc R U . . .
H6CA H 0.5992 0.2663 1.2747 0.067 Uiso 1 1 calc R U . . .
C93 C 0.4889(9) 0.5840(5) 0.5240(5) 0.072(4) Uani 1 1 d . . . . .
H7CA H 0.4491 0.6171 0.5162 0.086 Uiso 1 1 calc R U . . .
H8CA H 0.5499 0.5939 0.5491 0.086 Uiso 1 1 calc R U . . .
C56 C -0.2397(8) 0.1774(5) 0.7283(5) 0.057(4) Uani 1 1 d . . . . .
H9CA H -0.2828 0.1499 0.7347 0.069 Uiso 1 1 calc R U . . .
C87 C 0.6234(9) 0.5587(6) 0.3504(5) 0.062(4) Uani 1 1 d . . . . .
H0DA H 0.6633 0.5890 0.3479 0.075 Uiso 1 1 calc R U . . .
C7 C 0.5600(8) 0.1390(6) 0.8232(4) 0.065(4) Uani 1 1 d . . . . .
H1DA H 0.5505 0.1570 0.7887 0.078 Uiso 1 1 calc R U . . .
C91 C 0.3420(9) 0.5660(5) 0.5634(4) 0.063(4) Uani 1 1 d . . . . .
H2DA H 0.3186 0.5449 0.5920 0.076 Uiso 1 1 calc R U . . .
H3DA H 0.3537 0.6037 0.5765 0.076 Uiso 1 1 calc R U . . .
C84 C 0.5953(8) 0.2929(5) 0.5292(5) 0.050(3) Uani 1 1 d . . . . .
H4DA H 0.5887 0.2621 0.5058 0.060 Uiso 1 1 calc R U . . .
N14 N 0.4892(7) 0.2897(4) 1.2101(4) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.7571(7) 0.3997(5) 1.2507(4) 0.046(3) Uani 1 1 d . . . . .
C6 C 1.0062(8) 0.1527(5) 0.8312(4) 0.054(4) Uani 1 1 d . . . . .
H5DA H 1.0013 0.1748 0.7995 0.065 Uiso 1 1 calc R U . . .
C42 C 0.2100(9) 0.2168(5) 0.9994(5) 0.070(4) Uani 1 1 d . . . . .
H6DA H 0.1835 0.1816 0.9989 0.084 Uiso 1 1 calc R U . . .
C80 C 0.6608(9) 0.3353(6) 0.6209(5) 0.076(5) Uani 1 1 d . . . . .
H7DA H 0.6964 0.3330 0.6575 0.091 Uiso 1 1 calc R U . . .
C33 C 0.7612(8) 0.4961(5) 1.1941(5) 0.057(4) Uani 1 1 d . . . . .
H8DA H 0.7653 0.5284 1.1742 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2437(9) 0.5131(6) 1.1370(6) 0.077(4) Uani 1 1 d . . . . .
H9DA H 0.2265 0.5387 1.1081 0.092 Uiso 1 1 calc R U . . .
C55 C -0.1943(8) 0.1720(5) 0.6840(5) 0.057(4) Uani 1 1 d . . . . .
H0EA H -0.2052 0.1407 0.6614 0.068 Uiso 1 1 calc R U . . .
C51 C 0.2936(10) 0.2037(6) 0.8153(6) 0.083(4) Uani 1 1 d . U . . .
H1EA H 0.3281 0.2053 0.8522 0.100 Uiso 1 1 calc R U . . .
C43 C 0.4379(10) 0.3159(5) 1.2515(4) 0.065(4) Uani 1 1 d . . . . .
H2EA H 0.3930 0.2894 1.2625 0.078 Uiso 1 1 calc R U . . .
H3EA H 0.4859 0.3257 1.2848 0.078 Uiso 1 1 calc R U . . .
C2 C 1.0683(9) 0.0694(6) 0.8811(5) 0.070(4) Uani 1 1 d . . . . .
H4EA H 1.1042 0.0368 0.8833 0.084 Uiso 1 1 calc R U . . .
C81 C 0.6107(9) 0.3818(6) 0.6029(4) 0.065(4) Uani 1 1 d . . . . .
C1 C 1.0609(8) 0.1056(6) 0.8351(5) 0.067(4) Uani 1 1 d . . . . .
H5EA H 1.0942 0.0971 0.8066 0.080 Uiso 1 1 calc R U . . .
C38 C 0.2233(8) 0.3062(5) 0.9551(5) 0.060(4) Uani 1 1 d . . . . .
H6EA H 0.2054 0.3286 0.9237 0.073 Uiso 1 1 calc R U . . .
C32 C 0.8336(8) 0.4847(5) 1.2409(5) 0.061(4) Uani 1 1 d . . . . .
H7EA H 0.8819 0.5108 1.2536 0.073 Uiso 1 1 calc R U . . .
C86 C 0.6102(8) 0.5194(6) 0.3129(5) 0.064(4) Uani 1 1 d . . . . .
H8EA H 0.6431 0.5217 0.2832 0.077 Uiso 1 1 calc R U . . .
C85 C 0.5488(9) 0.4740(6) 0.3154(4) 0.067(4) Uani 1 1 d . . . . .
H9EA H 0.5405 0.4476 0.2870 0.080 Uiso 1 1 calc R U . . .
C50 C 0.2790(10) 0.1559(5) 0.7858(6) 0.087(5) Uani 1 1 d . . . . .
H0FA H 0.3098 0.1240 0.8019 0.104 Uiso 1 1 calc R U . . .
C37 C 0.1887(9) 0.2512(5) 0.9547(6) 0.083(5) Uani 1 1 d . . . . .
H1FA H 0.1492 0.2379 0.9219 0.100 Uiso 1 1 calc R U . . .
C49 C 0.2192(8) 0.1524(5) 0.7317(5) 0.052(3) Uani 1 1 d . . . . .
H2FA H 0.2102 0.1183 0.7138 0.063 Uiso 1 1 calc R U . . .
C31 C 0.8350(8) 0.4363(6) 1.2681(6) 0.075(5) Uani 1 1 d . . . . .
H3FA H 0.8862 0.4275 1.2977 0.090 Uiso 1 1 calc R U . . .
C79 C 0.6590(9) 0.2905(6) 0.5841(5) 0.073(4) Uani 1 1 d . . . . .
H4FA H 0.6983 0.2598 0.5948 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2015(9) 0.5174(6) 1.1843(6) 0.085(5) Uani 1 1 d . . . . .
H5FA H 0.1587 0.5464 1.1866 0.102 Uiso 1 1 calc R U . . .
C73 C 0.0521(8) 0.5976(5) 0.4071(6) 0.069(4) Uani 1 1 d . . . . .
H6FA H 0.0143 0.6258 0.4179 0.082 Uiso 1 1 calc R U . . .
O1A O 0.6377(5) 0.6020(3) 0.8641(3) 0.0359(18) Uani 1 1 d . . . . .
O14W O 0.3666(6) 0.3627(3) 0.6399(3) 0.062(3) Uani 1 1 d . . . . .
O13W O 0.1080(5) 0.4630(3) 0.5491(3) 0.053(2) Uani 1 1 d . . . . .
O12W O -0.2178(5) 0.3018(3) 0.1335(3) 0.059(2) Uani 1 1 d . . . . .
O11W O -0.0489(8) 0.5756(4) 0.7705(4) 0.098(4) Uani 1 1 d . . . . .
O10W O 0.0853(10) 0.5132(5) 0.8270(5) 0.167(6) Uani 1 1 d D U . . .
O9W O 0.4426(9) 0.6560(5) 0.6842(5) 0.136(5) Uani 1 1 d . . . . .
O8W O 0.2908(17) 0.6180(11) 0.7208(11) 0.146(9) Uani 0.5 1 d . U P A 1
O7W O 0.2319(13) 0.5600(9) 0.7836(10) 0.172(12) Uani 0.5 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O7 1.702(6) . ?
Mo1 O50 1.804(6) . ?
Mo1 O59 1.903(6) . ?
Mo1 O39 1.913(6) . ?
Mo1 O29 2.010(6) . ?
Mo1 O25 2.438(6) . ?
Mo2 O23 1.695(6) . ?
Mo2 O80 1.814(6) . ?
Mo2 O69 1.827(6) . ?
Mo2 O20 1.999(5) . ?
Mo2 O4 2.006(6) . ?
Mo2 O44 2.426(5) . ?
Mo3 O1 1.709(6) . ?
Mo3 O76 1.856(6) . ?
Mo3 O15 1.891(6) . ?
Mo3 O57 1.905(6) . ?
Mo3 O67 1.967(6) . ?
Mo3 O53 2.461(6) . ?
Mo4 O36 1.701(6) . ?
Mo4 O57 1.891(6) . ?
Mo4 O31 1.902(6) . ?
Mo4 O59 1.915(6) . ?
Mo4 O19 1.935(6) . ?
Mo4 O25 2.451(6) . ?
Mo5 O11 1.683(6) . ?
Mo5 O34 1.863(6) . ?
Mo5 O14 1.866(6) . ?
Mo5 O18 1.947(5) . ?
Mo5 O71 1.990(6) . ?
Mo5 O21 2.396(5) . ?
Mo6 O9 1.703(6) . ?
Mo6 O12 1.827(6) . ?
Mo6 O45 1.893(6) . ?
Mo6 O6 1.934(6) . ?
Mo6 O13 1.967(6) . ?
Mo6 O24 2.429(5) . ?
Mo7 O22 1.688(6) . ?
Mo7 O5 1.899(5) . ?
Mo7 O71 1.909(6) . ?
Mo7 O75 1.915(6) . ?
Mo7 O66 1.922(5) . ?
Mo7 O10 2.442(5) . ?
Mo8 O3 1.709(6) . ?
Mo8 O17 1.790(6) . ?
Mo8 O4 1.838(6) . ?
Mo8 O14 1.993(6) . ?
Mo8 O16 2.029(5) . ?
Mo8 O21 2.507(5) . ?
Mo9 O30 1.696(6) . ?
Mo9 O27 1.841(6) . ?
Mo9 O16 1.843(6) . ?
Mo9 O18 1.957(5) . ?
Mo9 O41 2.057(6) . ?
Mo9 O21 2.429(5) . ?
Mo10 O58 1.678(6) . ?
Mo10 O62 1.830(6) . ?
Mo10 O20 1.885(6) . ?
Mo10 O42 1.990(6) . ?
Mo10 O27 1.991(6) . ?
Mo10 O44 2.440(5) . ?
Mo11 O8 1.676(6) . ?
Mo11 O13 1.860(6) . ?
Mo11 O55 1.890(6) . ?
Mo11 O5 1.954(6) . ?
Mo11 O34 1.968(6) . ?
Mo11 O24 2.438(5) . ?
Mo12 O38 1.686(6) . ?
Mo12 O29 1.861(6) . ?
Mo12 O19 1.896(6) . ?
Mo12 O70 1.922(6) . ?
Mo12 O43 1.941(6) . ?
Mo12 O25 2.462(6) . ?
Mo13 O28 1.700(6) . ?
Mo13 O63 1.895(6) . ?
Mo13 O70 1.907(7) . ?
Mo13 O78 1.914(6) . ?
Mo13 O1A 1.947(7) . ?
Mo13 O49 2.459(6) . ?
Mo14 O86 1.700(7) . ?
Mo14 O47 1.843(6) . ?
Mo14 O64 1.926(6) . ?
Mo14 O68 1.933(6) . ?
Mo14 O1A 2.040(6) . ?
Mo14 O49 2.401(6) . ?
Mo15 O51 1.667(6) . ?
Mo15 O43 1.870(6) . ?
Mo15 O77 1.880(7) . ?
Mo15 O78 1.917(6) . ?
Mo15 O87 2.008(7) . ?
Mo15 O32 2.467(5) . ?
Mo16 O37 1.648(6) . ?
Mo16 O26 1.845(6) . ?
Mo16 O68 1.920(7) . ?
Mo16 O39 1.932(7) . ?
Mo16 O63 1.996(6) . ?
Mo16 O49 2.464(6) . ?
Mo17 O2 1.704(6) . ?
Mo17 O31 1.884(7) . ?
Mo17 O67 1.899(6) . ?
Mo17 O48 1.922(7) . ?
Mo17 O77 1.995(6) . ?
Mo17 O32 2.460(6) . ?
Mo18 O73 1.688(7) . ?
Mo18 O54 1.841(6) . ?
Mo18 O64 1.886(6) . ?
Mo18 O48 1.921(6) . ?
Mo18 O87 2.026(6) . ?
Mo18 O32 2.447(6) . ?
Mo19 O46 1.810(6) . ?
Mo19 O33 1.922(6) . ?
Mo19 O12 1.952(6) . ?
Mo19 O62 1.960(6) . ?
Mo19 O69 1.986(6) . ?
Mo19 O44 2.345(6) . ?
Mo20 O65 1.688(5) . ?
Mo20 O42 1.829(6) . ?
Mo20 O60 1.925(6) . ?
Mo20 O41 1.930(6) . ?
Mo20 O66 1.969(6) . ?
Mo20 O10 2.419(5) . ?
Mo21 O40 1.726(7) . ?
Mo21 O35 1.878(6) . ?
Mo21 O15 1.939(6) . ?
Mo21 O47 1.955(6) . ?
Mo21 O54 1.961(6) . ?
Mo21 O53 2.459(6) . ?
Mo22 O74 1.700(7) . ?
Mo22 O33 1.870(6) . ?
Mo22 O6 1.918(6) . ?
Mo22 O60 1.946(6) . ?
Mo22 O75 1.969(6) . ?
Mo22 O10 2.495(6) . ?
Mo23 O79 1.810(6) . ?
Mo23 O45 1.933(6) . ?
Mo23 O55 1.936(6) . ?
Mo23 O80 1.972(6) . ?
Mo23 O17 1.997(6) . ?
Mo23 O24 2.373(5) . ?
Mo24 O61 1.809(6) . ?
Mo24 O35 1.932(6) . ?
Mo24 O26 1.934(6) . ?
Mo24 O76 1.972(6) . ?
Mo24 O50 1.995(7) . ?
Mo24 O53 2.389(5) . ?
P1 O21 1.532(6) . ?
P1 O10 1.533(6) . ?
P1 O24 1.535(5) . ?
P1 O44 1.537(6) . ?
P2 O53 1.511(6) . ?
P2 O25 1.512(6) . ?
P2 O32 1.512(6) . ?
P2 O49 1.548(6) . ?
Ni1 N19 2.001(8) . ?
Ni1 N16 2.014(7) . ?
Ni1 N18 2.026(7) . ?
Ni1 O9 2.056(6) . ?
Ni1 O4W 2.132(7) . ?
Ni1 N21 2.165(7) . ?
Ni2 N2 2.012(8) . ?
Ni2 N6 2.013(7) . ?
Ni2 N3 2.016(8) . ?
Ni2 O1 2.135(6) . ?
Ni2 O1W 2.151(7) . ?
Ni2 N3A 2.186(7) . ?
Ni3 N11 2.030(8) . ?
Ni3 N13 2.032(8) . ?
Ni3 N9 2.036(8) . ?
Ni3 O7 2.110(6) . ?
Ni3 O2W 2.145(7) . ?
Ni3 N14 2.166(9) . ?
Ni4 N25 2.012(8) . ?
Ni4 N23 2.036(8) . ?
Ni4 N26 2.050(8) . ?
Ni4 O23 2.076(6) . ?
Ni4 O3W 2.145(7) . ?
Ni4 N28 2.152(8) . ?
N20 C72 1.354(12) . ?
N20 C63 1.385(11) . ?
N20 H 0.8600 . ?
N3 C24 1.337(12) . ?
N3 C11 1.399(10) . ?
N19 C72 1.331(12) . ?
N19 C64 1.393(11) . ?
N21 C71 1.491(12) . ?
N21 C69 1.492(12) . ?
N21 C67 1.515(11) . ?
C10 N4 1.376(11) . ?
C10 C9 1.390(13) . ?
C10 C11 1.398(13) . ?
N16 C68 1.328(11) . ?
N16 C53 1.426(12) . ?
C64 C65 1.371(12) . ?
C64 C63 1.393(12) . ?
C11 C12 1.378(13) . ?
N6 C22 1.324(11) . ?
N6 C17 1.415(11) . ?
N5 C22 1.323(11) . ?
N5 C16 1.376(12) . ?
N5 HA 0.8600 . ?
N4 C24 1.349(11) . ?
N4 HB 0.8600 . ?
N3A C21 1.475(11) . ?
N3A C23 1.506(12) . ?
N3A C19 1.512(12) . ?
N18 C70 1.308(11) . ?
N18 C59 1.398(12) . ?
N11 C48 1.321(12) . ?
N11 C35 1.420(12) . ?
C65 C66 1.394(12) . ?
C65 HC 0.9300 . ?
N27 C92 1.316(13) . ?
N27 C78 1.413(13) . ?
N27 HD 0.8600 . ?
N23 C94 1.354(12) . ?
N23 C82 1.400(13) . ?
N2 C20 1.309(12) . ?
N2 C4 1.429(12) . ?
C63 C62 1.390(12) . ?
N17 C70 1.370(13) . ?
N17 C58 1.370(12) . ?
N17 HE 0.8600 . ?
C89 C88 1.360(14) . ?
C89 C90 1.390(14) . ?
C89 N25 1.402(12) . ?
C68 N15 1.357(12) . ?
C68 C67 1.493(13) . ?
C17 C18 1.383(13) . ?
C17 C16 1.393(11) . ?
C53 C52 1.354(13) . ?
C53 C54 1.379(13) . ?
C28 C27 1.374(14) . ?
C28 N13 1.391(12) . ?
C28 C29 1.402(14) . ?
C44 N13 1.313(12) . ?
C44 N12 1.340(13) . ?
C44 C43 1.482(14) . ?
C70 C69 1.475(14) . ?
C24 C23 1.494(12) . ?
C72 C71 1.497(13) . ?
C9A N25 1.318(12) . ?
C9A N24 1.356(13) . ?
C9A C93 1.504(15) . ?
C16 C15 1.357(13) . ?
C66 C61 1.406(14) . ?
C66 HF 0.9300 . ?
C23 HG 0.9700 . ?
C23 HH 0.9700 . ?
N26 C92 1.331(12) . ?
N26 C77 1.383(12) . ?
C18 C13 1.356(13) . ?
C18 HI 0.9300 . ?
N12 C29 1.387(13) . ?
N12 HJ 0.8600 . ?
C62 C61 1.408(14) . ?
C62 HK 0.9300 . ?
C58 C59 1.381(13) . ?
C58 C57 1.404(15) . ?
C76 C75 1.374(14) . ?
C76 C77 1.406(14) . ?
C76 HL 0.9300 . ?
C60 C59 1.338(13) . ?
C60 C55 1.437(15) . ?
C60 HM 0.9300 . ?
C20 N1 1.345(13) . ?
C20 C19 1.496(13) . ?
N10 C48 1.342(13) . ?
N10 C36 1.391(14) . ?
N10 HN 0.8600 . ?
C27 C26 1.360(16) . ?
C27 HO 0.9300 . ?
C82 C83 1.392(15) . ?
C82 C81 1.403(13) . ?
N28 C9B 1.492(13) . ?
N28 C91 1.503(15) . ?
N28 C93 1.520(14) . ?
C3 C2 1.363(15) . ?
C3 N1 1.375(12) . ?
C3 C4 1.403(14) . ?
C15 C14 1.424(14) . ?
C15 HP 0.9300 . ?
C61 HQ 0.9300 . ?
N9 C46 1.339(13) . ?
N9 C40 1.401(13) . ?
C71 HR 0.9700 . ?
C71 HS 0.9700 . ?
C5 C4 1.367(14) . ?
C5 C6 1.388(15) . ?
C5 HT 0.9300 . ?
C14 C13 1.415(13) . ?
C14 HU 0.9300 . ?
C12 C7 1.361(14) . ?
C12 HV 0.9300 . ?
N1 HW 0.8600 . ?
C77 C78 1.360(14) . ?
N24 C88 1.454(13) . ?
N24 HX 0.8600 . ?
C35 C34 1.362(13) . ?
C35 C36 1.398(13) . ?
C83 C84 1.340(15) . ?
C83 HY 0.9300 . ?
C13 HZ 0.9300 . ?
C22 C21 1.484(13) . ?
C34 C33 1.364(14) . ?
C34 H0AA 0.9300 . ?
N22 C94 1.348(14) . ?
N22 C81 1.393(17) . ?
N22 H1AA 0.8600 . ?
C29 C30 1.383(16) . ?
C21 H2AA 0.9700 . ?
C21 H3AA 0.9700 . ?
C39 C38 1.400(14) . ?
C39 C40 1.412(15) . ?
C39 H4AA 0.9300 . ?
C40 C41 1.362(15) . ?
N8 C46 1.341(14) . ?
N8 C41 1.404(15) . ?
N8 H5AA 0.8600 . ?
C69 H6AA 0.9700 . ?
C69 H7AA 0.9700 . ?
C46 C45 1.498(15) . ?
C8 C7 1.386(17) . ?
C8 C9 1.388(16) . ?
C8 H8AA 0.9300 . ?
C92 C91 1.501(14) . ?
C52 N15 1.382(13) . ?
C52 C51 1.411(16) . ?
C9 H9AA 0.9300 . ?
C94 C9B 1.416(16) . ?
C57 C56 1.359(16) . ?
C57 H0BA 0.9300 . ?
C48 C47 1.494(15) . ?
C19 H1BA 0.9700 . ?
C19 H2BA 0.9700 . ?
C67 H3BA 0.9700 . ?
C67 H4BA 0.9700 . ?
C41 C42 1.407(16) . ?
N15 H5BA 0.8600 . ?
C30 C25 1.352(18) . ?
C30 H6BA 0.9300 . ?
C78 C73 1.398(15) . ?
C9B H7BA 0.9700 . ?
C9B H8BA 0.9700 . ?
C75 C74 1.413(16) . ?
C75 H9BA 0.9300 . ?
C88 C87 1.376(15) . ?
C74 C73 1.338(18) . ?
C74 H0CA 0.9300 . ?
C90 C85 1.360(15) . ?
C90 H1CA 0.9300 . ?
C45 N14 1.508(14) . ?
C45 H2CA 0.9700 . ?
C45 H3CA 0.9700 . ?
C54 C49 1.340(14) . ?
C54 H4CA 0.9300 . ?
C47 N14 1.484(14) . ?
C47 H5CA 0.9700 . ?
C47 H6CA 0.9700 . ?
C93 H7CA 0.9700 . ?
C93 H8CA 0.9700 . ?
C56 C55 1.360(16) . ?
C56 H9CA 0.9300 . ?
C87 C86 1.305(17) . ?
C87 H0DA 0.9300 . ?
C7 H1DA 0.9300 . ?
C91 H2DA 0.9700 . ?
C91 H3DA 0.9700 . ?
C84 C79 1.445(15) . ?
C84 H4DA 0.9300 . ?
N14 C43 1.488(15) . ?
C36 C31 1.397(16) . ?
C6 C1 1.364(16) . ?
C6 H5DA 0.9300 . ?
C42 C37 1.353(18) . ?
C42 H6DA 0.9300 . ?
C80 C81 1.349(18) . ?
C80 C79 1.403(19) . ?
C80 H7DA 0.9300 . ?
C33 C32 1.386(15) . ?
C33 H8DA 0.9300 . ?
C26 C25 1.395(19) . ?
C26 H9DA 0.9300 . ?
C55 H0EA 0.9300 . ?
C51 C50 1.355(17) . ?
C51 H1EA 0.9300 . ?
C43 H2EA 0.9700 . ?
C43 H3EA 0.9700 . ?
C2 C1 1.409(16) . ?
C2 H4EA 0.9300 . ?
C1 H5EA 0.9300 . ?
C38 C37 1.416(17) . ?
C38 H6EA 0.9300 . ?
C32 C31 1.343(18) . ?
C32 H7EA 0.9300 . ?
C86 C85 1.402(17) . ?
C86 H8EA 0.9300 . ?
C85 H9EA 0.9300 . ?
C50 C49 1.410(16) . ?
C50 H0FA 0.9300 . ?
C37 H1FA 0.9300 . ?
C49 H2FA 0.9300 . ?
C31 H3FA 0.9300 . ?
C79 H4FA 0.9300 . ?
C25 H5FA 0.9300 . ?
C73 H6FA 0.9300 . ?

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
O7 Mo1 O50 103.1(3) . . ?
O7 Mo1 O59 99.0(3) . . ?
O50 Mo1 O59 91.4(3) . . ?
O7 Mo1 O39 105.1(3) . . ?
O50 Mo1 O39 90.1(3) . . ?
O59 Mo1 O39 154.8(3) . . ?
O7 Mo1 O29 97.8(3) . . ?
O50 Mo1 O29 159.1(3) . . ?
O59 Mo1 O29 85.4(2) . . ?
O39 Mo1 O29 84.4(3) . . ?
O7 Mo1 O25 165.8(2) . . ?
O50 Mo1 O25 87.8(2) . . ?
O59 Mo1 O25 71.3(2) . . ?
O39 Mo1 O25 83.7(2) . . ?
O29 Mo1 O25 71.6(2) . . ?
O23 Mo2 O80 103.7(3) . . ?
O23 Mo2 O69 101.5(3) . . ?
O80 Mo2 O69 95.1(3) . . ?
O23 Mo2 O20 98.5(3) . . ?
O80 Mo2 O20 156.1(3) . . ?
O69 Mo2 O20 88.8(2) . . ?
O23 Mo2 O4 100.3(3) . . ?
O80 Mo2 O4 84.5(3) . . ?
O69 Mo2 O4 157.6(2) . . ?
O20 Mo2 O4 83.1(2) . . ?
O23 Mo2 O44 169.7(2) . . ?
O80 Mo2 O44 85.9(2) . . ?
O69 Mo2 O44 73.6(2) . . ?
O20 Mo2 O44 72.6(2) . . ?
O4 Mo2 O44 84.1(2) . . ?
O1 Mo3 O76 100.0(3) . . ?
O1 Mo3 O15 101.9(3) . . ?
O76 Mo3 O15 90.9(3) . . ?
O1 Mo3 O57 101.6(3) . . ?
O76 Mo3 O57 90.6(3) . . ?
O15 Mo3 O57 155.8(3) . . ?
O1 Mo3 O67 102.6(3) . . ?
O76 Mo3 O67 157.4(3) . . ?
O15 Mo3 O67 85.7(3) . . ?
O57 Mo3 O67 83.7(3) . . ?
O1 Mo3 O53 171.2(2) . . ?
O76 Mo3 O53 73.3(2) . . ?
O15 Mo3 O53 72.9(2) . . ?
O57 Mo3 O53 84.4(2) . . ?
O67 Mo3 O53 84.4(2) . . ?
O36 Mo4 O57 101.1(3) . . ?
O36 Mo4 O31 104.0(3) . . ?
O57 Mo4 O31 87.1(3) . . ?
O36 Mo4 O59 99.9(3) . . ?
O57 Mo4 O59 89.3(3) . . ?
O31 Mo4 O59 156.1(3) . . ?
O36 Mo4 O19 101.8(3) . . ?
O57 Mo4 O19 157.1(3) . . ?
O31 Mo4 O19 87.0(3) . . ?
O59 Mo4 O19 87.2(3) . . ?
O36 Mo4 O25 168.9(3) . . ?
O57 Mo4 O25 85.1(2) . . ?
O31 Mo4 O25 85.4(2) . . ?
O59 Mo4 O25 70.8(2) . . ?
O19 Mo4 O25 72.4(2) . . ?
O11 Mo5 O34 101.9(3) . . ?
O11 Mo5 O14 100.0(3) . . ?
O34 Mo5 O14 94.8(2) . . ?
O11 Mo5 O18 99.9(3) . . ?
O34 Mo5 O18 157.2(2) . . ?
O14 Mo5 O18 88.2(2) . . ?
O11 Mo5 O71 100.1(3) . . ?
O34 Mo5 O71 84.7(2) . . ?
O14 Mo5 O71 159.5(2) . . ?
O18 Mo5 O71 84.7(2) . . ?
O11 Mo5 O21 171.9(3) . . ?
O34 Mo5 O21 85.0(2) . . ?
O14 Mo5 O21 74.9(2) . . ?
O18 Mo5 O21 73.9(2) . . ?
O71 Mo5 O21 84.7(2) . . ?
O9 Mo6 O12 104.3(3) . . ?
O9 Mo6 O45 99.4(3) . . ?
O12 Mo6 O45 91.6(3) . . ?
O9 Mo6 O6 102.3(3) . . ?
O12 Mo6 O6 87.9(2) . . ?
O45 Mo6 O6 157.6(3) . . ?
O9 Mo6 O13 99.3(3) . . ?
O12 Mo6 O13 156.4(3) . . ?
O45 Mo6 O13 85.0(2) . . ?
O6 Mo6 O13 86.5(2) . . ?
O9 Mo6 O24 168.9(2) . . ?
O12 Mo6 O24 85.1(2) . . ?
O45 Mo6 O24 74.0(2) . . ?
O6 Mo6 O24 83.7(2) . . ?
O13 Mo6 O24 71.5(2) . . ?
O22 Mo7 O5 102.1(3) . . ?
O22 Mo7 O71 102.3(3) . . ?
O5 Mo7 O71 86.7(2) . . ?
O22 Mo7 O75 98.8(3) . . ?
O5 Mo7 O75 88.0(2) . . ?
O71 Mo7 O75 158.9(2) . . ?
O22 Mo7 O66 100.7(3) . . ?
O5 Mo7 O66 157.2(2) . . ?
O71 Mo7 O66 89.7(2) . . ?
O75 Mo7 O66 87.3(2) . . ?
O22 Mo7 O10 170.4(2) . . ?
O5 Mo7 O10 84.5(2) . . ?
O71 Mo7 O10 84.9(2) . . ?
O75 Mo7 O10 74.2(2) . . ?
O66 Mo7 O10 72.8(2) . . ?
O3 Mo8 O17 104.4(3) . . ?
O3 Mo8 O4 104.3(3) . . ?
O17 Mo8 O4 92.8(3) . . ?
O3 Mo8 O14 100.3(3) . . ?
O17 Mo8 O14 90.3(3) . . ?
O4 Mo8 O14 153.6(2) . . ?
O3 Mo8 O16 98.0(3) . . ?
O17 Mo8 O16 156.8(3) . . ?
O4 Mo8 O16 87.5(2) . . ?
O14 Mo8 O16 79.6(2) . . ?
O3 Mo8 O21 166.2(2) . . ?
O17 Mo8 O21 86.1(2) . . ?
O4 Mo8 O21 83.8(2) . . ?
O14 Mo8 O21 70.3(2) . . ?
O16 Mo8 O21 70.8(2) . . ?
O30 Mo9 O27 103.4(3) . . ?
O30 Mo9 O16 100.4(3) . . ?
O27 Mo9 O16 95.5(3) . . ?
O30 Mo9 O18 99.4(3) . . ?
O27 Mo9 O18 155.4(3) . . ?
O16 Mo9 O18 89.5(2) . . ?
O30 Mo9 O41 100.2(3) . . ?
O27 Mo9 O41 83.1(3) . . ?
O16 Mo9 O41 159.1(2) . . ?
O18 Mo9 O41 83.8(2) . . ?
O30 Mo9 O21 171.1(2) . . ?
O27 Mo9 O21 84.9(2) . . ?
O16 Mo9 O21 75.5(2) . . ?
O18 Mo9 O21 73.0(2) . . ?
O41 Mo9 O21 83.7(2) . . ?
O58 Mo10 O62 101.6(3) . . ?
O58 Mo10 O20 102.2(3) . . ?
O62 Mo10 O20 92.7(3) . . ?
O58 Mo10 O42 101.7(3) . . ?
O62 Mo10 O42 89.1(3) . . ?
O20 Mo10 O42 155.1(2) . . ?
O58 Mo10 O27 101.2(3) . . ?
O62 Mo10 O27 156.6(2) . . ?
O20 Mo10 O27 87.3(2) . . ?
O42 Mo10 O27 81.5(2) . . ?
O58 Mo10 O44 174.6(3) . . ?
O62 Mo10 O44 74.9(2) . . ?
O20 Mo10 O44 74.1(2) . . ?
O42 Mo10 O44 82.5(2) . . ?
O27 Mo10 O44 82.6(2) . . ?
O8 Mo11 O13 102.6(3) . . ?
O8 Mo11 O55 100.9(3) . . ?
O13 Mo11 O55 90.5(3) . . ?
O8 Mo11 O5 100.8(3) . . ?
O13 Mo11 O5 90.3(2) . . ?
O55 Mo11 O5 157.5(2) . . ?
O8 Mo11 O34 101.9(3) . . ?
O13 Mo11 O34 155.3(2) . . ?
O55 Mo11 O34 86.9(3) . . ?
O5 Mo11 O34 83.0(2) . . ?
O8 Mo11 O24 173.9(2) . . ?
O13 Mo11 O24 72.9(2) . . ?
O55 Mo11 O24 75.3(2) . . ?
O5 Mo11 O24 83.5(2) . . ?
O34 Mo11 O24 82.7(2) . . ?
O38 Mo12 O29 101.6(3) . . ?
O38 Mo12 O19 101.2(3) . . ?
O29 Mo12 O19 90.7(3) . . ?
O38 Mo12 O70 102.6(3) . . ?
O29 Mo12 O70 89.7(3) . . ?
O19 Mo12 O70 155.6(3) . . ?
O38 Mo12 O43 100.8(3) . . ?
O29 Mo12 O43 157.6(3) . . ?
O19 Mo12 O43 86.5(3) . . ?
O70 Mo12 O43 84.1(3) . . ?
O38 Mo12 O25 171.7(3) . . ?
O29 Mo12 O25 73.3(2) . . ?
O19 Mo12 O25 72.7(2) . . ?
O70 Mo12 O25 84.1(2) . . ?
O43 Mo12 O25 84.7(2) . . ?
O28 Mo13 O63 99.7(3) . . ?
O28 Mo13 O70 102.0(3) . . ?
O63 Mo13 O70 89.5(3) . . ?
O28 Mo13 O78 102.8(3) . . ?
O63 Mo13 O78 157.5(3) . . ?
O70 Mo13 O78 86.1(3) . . ?
O28 Mo13 O1A 100.3(3) . . ?
O63 Mo13 O1A 88.3(3) . . ?
O70 Mo13 O1A 157.7(3) . . ?
O78 Mo13 O1A 87.5(3) . . ?
O28 Mo13 O49 169.8(3) . . ?
O63 Mo13 O49 73.4(2) . . ?
O70 Mo13 O49 85.6(2) . . ?
O78 Mo13 O49 84.3(2) . . ?
O1A Mo13 O49 72.5(2) . . ?
O86 Mo14 O47 102.1(3) . . ?
O86 Mo14 O64 101.3(3) . . ?
O47 Mo14 O64 88.7(3) . . ?
O86 Mo14 O68 100.4(3) . . ?
O47 Mo14 O68 94.2(3) . . ?
O64 Mo14 O68 157.0(3) . . ?
O86 Mo14 O1A 97.2(3) . . ?
O47 Mo14 O1A 160.5(3) . . ?
O64 Mo14 O1A 85.0(3) . . ?
O68 Mo14 O1A 84.7(3) . . ?
O86 Mo14 O49 167.7(3) . . ?
O47 Mo14 O49 88.7(2) . . ?
O64 Mo14 O49 84.7(2) . . ?
O68 Mo14 O49 72.6(2) . . ?
O1A Mo14 O49 72.3(2) . . ?
O51 Mo15 O43 103.5(3) . . ?
O51 Mo15 O77 101.0(3) . . ?
O43 Mo15 O77 92.9(3) . . ?
O51 Mo15 O78 102.0(3) . . ?
O43 Mo15 O78 86.4(3) . . ?
O77 Mo15 O78 156.6(3) . . ?
O51 Mo15 O87 99.1(3) . . ?
O43 Mo15 O87 157.1(2) . . ?
O77 Mo15 O87 86.5(3) . . ?
O78 Mo15 O87 85.2(3) . . ?
O51 Mo15 O32 169.6(3) . . ?
O43 Mo15 O32 85.8(2) . . ?
O77 Mo15 O32 73.6(2) . . ?
O78 Mo15 O32 83.0(2) . . ?
O87 Mo15 O32 72.0(2) . . ?
O37 Mo16 O26 103.6(3) . . ?
O37 Mo16 O68 101.1(3) . . ?
O26 Mo16 O68 90.9(3) . . ?
O37 Mo16 O39 102.6(3) . . ?
O26 Mo16 O39 88.5(3) . . ?
O68 Mo16 O39 155.8(3) . . ?
O37 Mo16 O63 99.1(3) . . ?
O26 Mo16 O63 157.3(3) . . ?
O68 Mo16 O63 83.8(3) . . ?
O39 Mo16 O63 87.5(3) . . ?
O37 Mo16 O49 168.3(3) . . ?
O26 Mo16 O49 85.6(2) . . ?
O68 Mo16 O49 71.3(2) . . ?
O39 Mo16 O49 84.6(2) . . ?
O63 Mo16 O49 71.7(2) . . ?
O2 Mo17 O31 102.7(3) . . ?
O2 Mo17 O67 103.1(3) . . ?
O31 Mo17 O67 88.7(3) . . ?
O2 Mo17 O48 101.0(3) . . ?
O31 Mo17 O48 155.9(3) . . ?
O67 Mo17 O48 89.9(3) . . ?
O2 Mo17 O77 98.7(3) . . ?
O31 Mo17 O77 87.4(3) . . ?
O67 Mo17 O77 158.1(3) . . ?
O48 Mo17 O77 85.0(3) . . ?
O2 Mo17 O32 168.6(3) . . ?
O31 Mo17 O32 83.8(2) . . ?
O67 Mo17 O32 86.2(2) . . ?
O48 Mo17 O32 72.1(2) . . ?
O77 Mo17 O32 72.0(2) . . ?
O73 Mo18 O54 101.5(3) . . ?
O73 Mo18 O64 101.7(3) . . ?
O54 Mo18 O64 89.4(3) . . ?
O73 Mo18 O48 100.4(3) . . ?
O54 Mo18 O48 91.5(3) . . ?
O64 Mo18 O48 157.2(3) . . ?
O73 Mo18 O87 98.3(3) . . ?
O54 Mo18 O87 160.2(3) . . ?
O64 Mo18 O87 86.4(3) . . ?
O48 Mo18 O87 85.1(3) . . ?
O73 Mo18 O32 168.3(3) . . ?
O54 Mo18 O32 88.1(2) . . ?
O64 Mo18 O32 84.8(2) . . ?
O48 Mo18 O32 72.5(2) . . ?
O87 Mo18 O32 72.2(2) . . ?
O46 Mo19 O33 100.2(3) . . ?
O46 Mo19 O12 99.7(3) . . ?
O33 Mo19 O12 87.4(2) . . ?
O46 Mo19 O62 98.9(3) . . ?
O33 Mo19 O62 92.4(2) . . ?
O12 Mo19 O62 161.2(3) . . ?
O46 Mo19 O69 97.8(3) . . ?
O33 Mo19 O69 161.9(2) . . ?
O12 Mo19 O69 88.5(2) . . ?
O62 Mo19 O69 85.8(2) . . ?
O46 Mo19 O44 169.2(2) . . ?
O33 Mo19 O44 89.1(2) . . ?
O12 Mo19 O44 86.1(2) . . ?
O62 Mo19 O44 75.1(2) . . ?
O69 Mo19 O44 73.0(2) . . ?
O65 Mo20 O42 103.2(3) . . ?
O65 Mo20 O60 100.1(3) . . ?
O42 Mo20 O60 91.7(3) . . ?
O65 Mo20 O41 101.1(3) . . ?
O42 Mo20 O41 87.5(3) . . ?
O60 Mo20 O41 158.4(2) . . ?
O65 Mo20 O66 100.1(3) . . ?
O42 Mo20 O66 156.6(2) . . ?
O60 Mo20 O66 86.0(3) . . ?
O41 Mo20 O66 86.3(2) . . ?
O65 Mo20 O10 170.9(3) . . ?
O42 Mo20 O10 84.4(2) . . ?
O60 Mo20 O10 74.3(2) . . ?
O41 Mo20 O10 84.1(2) . . ?
O66 Mo20 O10 72.6(2) . . ?
O40 Mo21 O35 101.4(3) . . ?
O40 Mo21 O15 101.8(3) . . ?
O35 Mo21 O15 91.5(3) . . ?
O40 Mo21 O47 101.5(3) . . ?
O35 Mo21 O47 87.5(3) . . ?
O15 Mo21 O47 156.4(3) . . ?
O40 Mo21 O54 100.3(3) . . ?
O35 Mo21 O54 158.2(3) . . ?
O15 Mo21 O54 86.4(2) . . ?
O47 Mo21 O54 85.9(2) . . ?
O40 Mo21 O53 172.4(3) . . ?
O35 Mo21 O53 74.4(2) . . ?
O15 Mo21 O53 72.3(2) . . ?
O47 Mo21 O53 84.8(2) . . ?
O54 Mo21 O53 84.3(2) . . ?
O74 Mo22 O33 102.9(3) . . ?
O74 Mo22 O6 102.9(3) . . ?
O33 Mo22 O6 87.6(2) . . ?
O74 Mo22 O60 101.2(3) . . ?
O33 Mo22 O60 88.3(3) . . ?
O6 Mo22 O60 155.9(3) . . ?
O74 Mo22 O75 100.7(3) . . ?
O33 Mo22 O75 156.4(3) . . ?
O6 Mo22 O75 88.1(2) . . ?
O60 Mo22 O75 86.2(2) . . ?
O74 Mo22 O10 170.3(2) . . ?
O33 Mo22 O10 84.2(2) . . ?
O6 Mo22 O10 83.7(2) . . ?
O60 Mo22 O10 72.2(2) . . ?
O75 Mo22 O10 72.2(2) . . ?
O79 Mo23 O45 98.3(3) . . ?
O79 Mo23 O55 99.8(3) . . ?
O45 Mo23 O55 90.2(3) . . ?
O79 Mo23 O80 99.7(3) . . ?
O45 Mo23 O80 91.9(2) . . ?
O55 Mo23 O80 160.0(2) . . ?
O79 Mo23 O17 98.8(3) . . ?
O45 Mo23 O17 162.7(2) . . ?
O55 Mo23 O17 89.6(3) . . ?
O80 Mo23 O17 82.6(2) . . ?
O79 Mo23 O24 171.6(3) . . ?
O45 Mo23 O24 74.7(2) . . ?
O55 Mo23 O24 76.1(2) . . ?
O80 Mo23 O24 85.3(2) . . ?
O17 Mo23 O24 88.4(2) . . ?
O61 Mo24 O35 100.1(3) . . ?
O61 Mo24 O26 99.8(3) . . ?
O35 Mo24 O26 92.3(3) . . ?
O61 Mo24 O76 99.2(3) . . ?
O35 Mo24 O76 89.0(3) . . ?
O26 Mo24 O76 160.4(2) . . ?
O61 Mo24 O50 97.4(3) . . ?
O35 Mo24 O50 162.5(2) . . ?
O26 Mo24 O50 85.4(3) . . ?
O76 Mo24 O50 87.6(3) . . ?
O61 Mo24 O53 170.9(3) . . ?
O35 Mo24 O53 75.3(2) . . ?
O26 Mo24 O53 88.2(2) . . ?
O76 Mo24 O53 73.2(2) . . ?
O50 Mo24 O53 87.3(2) . . ?
O21 P1 O10 109.1(3) . . ?
O21 P1 O24 109.4(3) . . ?
O10 P1 O24 110.3(3) . . ?
O21 P1 O44 109.8(3) . . ?
O10 P1 O44 109.0(3) . . ?
O24 P1 O44 109.2(3) . . ?
O53 P2 O25 110.0(3) . . ?
O53 P2 O32 110.2(3) . . ?
O25 P2 O32 109.9(3) . . ?
O53 P2 O49 108.7(3) . . ?
O25 P2 O49 109.3(3) . . ?
O32 P2 O49 108.7(3) . . ?
N19 Ni1 N16 162.3(3) . . ?
N19 Ni1 N18 95.1(3) . . ?
N16 Ni1 N18 89.0(3) . . ?
N19 Ni1 O9 96.5(3) . . ?
N16 Ni1 O9 100.0(3) . . ?
N18 Ni1 O9 97.4(3) . . ?
N19 Ni1 O4W 86.5(3) . . ?
N16 Ni1 O4W 86.9(3) . . ?
N18 Ni1 O4W 170.9(3) . . ?
O9 Ni1 O4W 91.3(3) . . ?
N19 Ni1 N21 81.8(3) . . ?
N16 Ni1 N21 81.6(3) . . ?
N18 Ni1 N21 82.4(3) . . ?
O9 Ni1 N21 178.3(3) . . ?
O4W Ni1 N21 89.0(3) . . ?
N2 Ni2 N6 95.0(3) . . ?
N2 Ni2 N3 92.3(3) . . ?
N6 Ni2 N3 159.9(3) . . ?
N2 Ni2 O1 98.6(3) . . ?
N6 Ni2 O1 100.1(3) . . ?
N3 Ni2 O1 97.3(3) . . ?
N2 Ni2 O1W 172.2(3) . . ?
N6 Ni2 O1W 85.6(3) . . ?
N3 Ni2 O1W 84.8(3) . . ?
O1 Ni2 O1W 88.9(2) . . ?
N2 Ni2 N3A 82.4(3) . . ?
N6 Ni2 N3A 81.0(3) . . ?
N3 Ni2 N3A 81.5(3) . . ?
O1 Ni2 N3A 178.5(3) . . ?
O1W Ni2 N3A 90.1(3) . . ?
N11 Ni3 N13 95.1(3) . . ?
N11 Ni3 N9 158.8(3) . . ?
N13 Ni3 N9 92.7(3) . . ?
N11 Ni3 O7 95.0(3) . . ?
N13 Ni3 O7 95.5(3) . . ?
N9 Ni3 O7 103.8(3) . . ?
N11 Ni3 O2W 85.5(3) . . ?
N13 Ni3 O2W 172.4(3) . . ?
N9 Ni3 O2W 84.3(3) . . ?
O7 Ni3 O2W 91.9(3) . . ?
N11 Ni3 N14 78.0(3) . . ?
N13 Ni3 N14 82.6(3) . . ?
N9 Ni3 N14 83.5(3) . . ?
O7 Ni3 N14 172.6(3) . . ?
O2W Ni3 N14 90.1(3) . . ?
N25 Ni4 N23 94.6(3) . . ?
N25 Ni4 N26 93.5(3) . . ?
N23 Ni4 N26 159.9(3) . . ?
N25 Ni4 O23 94.7(3) . . ?
N23 Ni4 O23 96.5(3) . . ?
N26 Ni4 O23 101.0(3) . . ?
N25 Ni4 O3W 173.3(3) . . ?
N23 Ni4 O3W 84.3(3) . . ?
N26 Ni4 O3W 85.5(3) . . ?
O23 Ni4 O3W 91.9(2) . . ?
N25 Ni4 N28 83.8(3) . . ?
N23 Ni4 N28 82.7(3) . . ?
N26 Ni4 N28 80.0(3) . . ?
O23 Ni4 N28 178.2(3) . . ?
O3W Ni4 N28 89.6(3) . . ?
Mo3 O1 Ni2 137.2(3) . . ?
Mo8 O4 Mo2 145.7(3) . . ?
Mo7 O5 Mo11 151.7(3) . . ?
Mo22 O6 Mo6 148.8(3) . . ?
Mo1 O7 Ni3 138.2(4) . . ?
Mo6 O9 Ni1 139.3(4) . . ?
P1 O10 Mo20 127.2(3) . . ?
P1 O10 Mo7 125.5(3) . . ?
Mo20 O10 Mo7 90.16(17) . . ?
P1 O10 Mo22 124.9(3) . . ?
Mo20 O10 Mo22 88.60(17) . . ?
Mo7 O10 Mo22 88.50(18) . . ?
Mo6 O12 Mo19 148.6(3) . . ?
Mo11 O13 Mo6 126.3(3) . . ?
Mo5 O14 Mo8 125.7(3) . . ?
Mo3 O15 Mo21 126.1(3) . . ?
Mo9 O16 Mo8 125.3(3) . . ?
Mo8 O17 Mo23 146.5(3) . . ?
Mo5 O18 Mo9 121.9(3) . . ?
Mo12 O19 Mo4 126.3(3) . . ?
Mo10 O20 Mo2 123.1(3) . . ?
P1 O21 Mo5 126.9(3) . . ?
P1 O21 Mo9 126.6(3) . . ?
Mo5 O21 Mo9 90.03(18) . . ?
P1 O21 Mo8 124.2(3) . . ?
Mo5 O21 Mo8 88.91(18) . . ?
Mo9 O21 Mo8 88.37(18) . . ?
Mo2 O23 Ni4 136.2(4) . . ?
P1 O24 Mo23 126.3(3) . . ?
P1 O24 Mo6 126.0(3) . . ?
Mo23 O24 Mo6 88.69(17) . . ?
P1 O24 Mo11 126.8(3) . . ?
Mo23 O24 Mo11 87.46(17) . . ?
Mo6 O24 Mo11 89.12(18) . . ?
P2 O25 Mo1 126.3(3) . . ?
P2 O25 Mo4 124.2(3) . . ?
Mo1 O25 Mo4 89.41(19) . . ?
P2 O25 Mo12 127.3(3) . . ?
Mo1 O25 Mo12 89.3(2) . . ?
Mo4 O25 Mo12 88.20(19) . . ?
Mo16 O26 Mo24 148.8(3) . . ?
Mo9 O27 Mo10 156.4(4) . . ?
Mo12 O29 Mo1 125.6(3) . . ?
Mo17 O31 Mo4 148.0(3) . . ?
P2 O32 Mo18 124.1(3) . . ?
P2 O32 Mo17 125.2(3) . . ?
Mo18 O32 Mo17 88.8(2) . . ?
P2 O32 Mo15 126.4(3) . . ?
Mo18 O32 Mo15 92.41(19) . . ?
Mo17 O32 Mo15 88.77(18) . . ?
Mo22 O33 Mo19 147.8(3) . . ?
Mo5 O34 Mo11 153.9(3) . . ?
Mo21 O35 Mo24 122.9(3) . . ?
Mo1 O39 Mo16 145.7(4) . . ?
Mo20 O41 Mo9 145.9(3) . . ?
Mo20 O42 Mo10 153.5(3) . . ?
Mo15 O43 Mo12 151.2(3) . . ?
P1 O44 Mo19 125.3(3) . . ?
P1 O44 Mo2 125.7(3) . . ?
Mo19 O44 Mo2 89.63(18) . . ?
P1 O44 Mo10 127.2(3) . . ?
Mo19 O44 Mo10 87.80(18) . . ?
Mo2 O44 Mo10 89.17(18) . . ?
Mo6 O45 Mo23 122.6(3) . . ?
Mo14 O47 Mo21 148.0(3) . . ?
Mo18 O48 Mo17 126.6(3) . . ?
P2 O49 Mo14 125.3(3) . . ?
P2 O49 Mo13 124.6(3) . . ?
Mo14 O49 Mo13 92.1(2) . . ?
P2 O49 Mo16 124.9(3) . . ?
Mo14 O49 Mo16 89.84(19) . . ?
Mo13 O49 Mo16 89.33(19) . . ?
Mo1 O50 Mo24 146.3(4) . . ?
C72 N20 C63 106.6(7) . . ?
C72 N20 H 126.7 . . ?
C63 N20 H 126.7 . . ?
P2 O53 Mo24 125.7(3) . . ?
P2 O53 Mo21 127.9(3) . . ?
Mo24 O53 Mo21 87.29(18) . . ?
P2 O53 Mo3 126.5(3) . . ?
Mo24 O53 Mo3 88.64(18) . . ?
Mo21 O53 Mo3 87.89(19) . . ?
Mo18 O54 Mo21 148.0(4) . . ?
Mo11 O55 Mo23 120.7(3) . . ?
C24 N3 C11 105.8(7) . . ?
C24 N3 Ni2 113.4(6) . . ?
C11 N3 Ni2 140.7(6) . . ?
Mo4 O57 Mo3 152.3(4) . . ?
Mo1 O59 Mo4 128.5(3) . . ?
Mo20 O60 Mo22 124.9(3) . . ?
Mo10 O62 Mo19 122.2(3) . . ?
Mo13 O63 Mo16 125.6(3) . . ?
Mo18 O64 Mo14 146.3(3) . . ?
Mo7 O66 Mo20 124.4(3) . . ?
Mo17 O67 Mo3 148.2(4) . . ?
Mo16 O68 Mo14 126.1(3) . . ?
Mo2 O69 Mo19 123.7(3) . . ?
Mo13 O70 Mo12 150.9(4) . . ?
Mo7 O71 Mo5 147.7(3) . . ?
Mo7 O75 Mo22 125.0(3) . . ?
Mo3 O76 Mo24 124.6(3) . . ?
Mo15 O77 Mo17 125.6(3) . . ?
Mo13 O78 Mo15 149.6(3) . . ?
Mo2 O80 Mo23 153.8(3) . . ?
C72 N19 C64 104.8(7) . . ?
C72 N19 Ni1 111.8(6) . . ?
C64 N19 Ni1 143.3(6) . . ?
C71 N21 C69 112.1(8) . . ?
C71 N21 C67 112.4(7) . . ?
C69 N21 C67 112.1(7) . . ?
C71 N21 Ni1 105.0(5) . . ?
C69 N21 Ni1 109.2(6) . . ?
C67 N21 Ni1 105.6(5) . . ?
N4 C10 C9 132.9(9) . . ?
N4 C10 C11 106.6(7) . . ?
C9 C10 C11 120.4(9) . . ?
C68 N16 C53 105.2(7) . . ?
C68 N16 Ni1 112.6(6) . . ?
C53 N16 Ni1 140.4(6) . . ?
Mo15 O87 Mo18 123.1(3) . . ?
C65 C64 C63 120.3(8) . . ?
C65 C64 N19 130.2(8) . . ?
C63 C64 N19 109.3(7) . . ?
C12 C11 C10 122.6(8) . . ?
C12 C11 N3 129.3(9) . . ?
C10 C11 N3 108.1(8) . . ?
C22 N6 C17 104.4(7) . . ?
C22 N6 Ni2 112.2(6) . . ?
C17 N6 Ni2 142.8(6) . . ?
C22 N5 C16 108.6(7) . . ?
C22 N5 HA 125.7 . . ?
C16 N5 HA 125.7 . . ?
C24 N4 C10 107.6(8) . . ?
C24 N4 HB 126.2 . . ?
C10 N4 HB 126.2 . . ?
C21 N3A C23 113.4(7) . . ?
C21 N3A C19 110.2(7) . . ?
C23 N3A C19 113.2(7) . . ?
C21 N3A Ni2 104.5(5) . . ?
C23 N3A Ni2 107.6(5) . . ?
C19 N3A Ni2 107.3(5) . . ?
C70 N18 C59 106.8(8) . . ?
C70 N18 Ni1 112.9(6) . . ?
C59 N18 Ni1 140.3(6) . . ?
C48 N11 C35 105.1(8) . . ?
C48 N11 Ni3 114.1(7) . . ?
C35 N11 Ni3 140.3(6) . . ?
C64 C65 C66 118.8(9) . . ?
C64 C65 HC 120.6 . . ?
C66 C65 HC 120.6 . . ?
C92 N27 C78 106.9(9) . . ?
C92 N27 HD 126.5 . . ?
C78 N27 HD 126.5 . . ?
C94 N23 C82 108.3(8) . . ?
C94 N23 Ni4 109.3(7) . . ?
C82 N23 Ni4 141.1(6) . . ?
C20 N2 C4 104.7(8) . . ?
C20 N2 Ni2 116.0(7) . . ?
C4 N2 Ni2 139.3(6) . . ?
N20 C63 C62 130.6(9) . . ?
N20 C63 C64 106.1(7) . . ?
C62 C63 C64 123.3(8) . . ?
C70 N17 C58 107.6(8) . . ?
C70 N17 HE 126.2 . . ?
C58 N17 HE 126.2 . . ?
C88 C89 C90 119.2(9) . . ?
C88 C89 N25 111.4(9) . . ?
C90 C89 N25 129.4(9) . . ?
N16 C68 N15 112.0(8) . . ?
N16 C68 C67 121.6(8) . . ?
N15 C68 C67 126.5(8) . . ?
C18 C17 C16 120.4(8) . . ?
C18 C17 N6 130.8(8) . . ?
C16 C17 N6 108.7(8) . . ?
C52 C53 C54 123.3(9) . . ?
C52 C53 N16 108.3(8) . . ?
C54 C53 N16 128.4(8) . . ?
C27 C28 N13 131.7(9) . . ?
C27 C28 C29 119.8(9) . . ?
N13 C28 C29 108.3(8) . . ?
N13 C44 N12 112.9(9) . . ?
N13 C44 C43 121.6(10) . . ?
N12 C44 C43 125.4(9) . . ?
N18 C70 N17 110.8(8) . . ?
N18 C70 C69 124.7(9) . . ?
N17 C70 C69 124.4(8) . . ?
N3 C24 N4 111.9(8) . . ?
N3 C24 C23 122.7(8) . . ?
N4 C24 C23 125.3(9) . . ?
N19 C72 N20 113.1(8) . . ?
N19 C72 C71 122.1(9) . . ?
N20 C72 C71 124.7(9) . . ?
C44 N13 C28 106.0(8) . . ?
C44 N13 Ni3 113.8(7) . . ?
C28 N13 Ni3 140.1(6) . . ?
N25 C9A N24 114.7(9) . . ?
N25 C9A C93 124.0(9) . . ?
N24 C9A C93 121.3(9) . . ?
C15 C16 N5 133.2(8) . . ?
C15 C16 C17 121.6(9) . . ?
N5 C16 C17 105.2(8) . . ?
C65 C66 C61 120.4(9) . . ?
C65 C66 HF 119.8 . . ?
C61 C66 HF 119.8 . . ?
C24 C23 N3A 107.9(7) . . ?
C24 C23 HG 110.1 . . ?
N3A C23 HG 110.1 . . ?
C24 C23 HH 110.1 . . ?
N3A C23 HH 110.1 . . ?
HG C23 HH 108.4 . . ?
C92 N26 C77 104.6(8) . . ?
C92 N26 Ni4 112.5(6) . . ?
C77 N26 Ni4 142.8(7) . . ?
C13 C18 C17 118.6(8) . . ?
C13 C18 HI 120.7 . . ?
C17 C18 HI 120.7 . . ?
C44 N12 C29 107.2(8) . . ?
C44 N12 HJ 126.4 . . ?
C29 N12 HJ 126.4 . . ?
C9A N25 C89 104.3(8) . . ?
C9A N25 Ni4 112.9(7) . . ?
C89 N25 Ni4 142.7(6) . . ?
C63 C62 C61 115.6(9) . . ?
C63 C62 HK 122.2 . . ?
C61 C62 HK 122.2 . . ?
N17 C58 C59 106.3(8) . . ?
N17 C58 C57 132.4(10) . . ?
C59 C58 C57 121.3(10) . . ?
C75 C76 C77 118.3(10) . . ?
C75 C76 HL 120.8 . . ?
C77 C76 HL 120.8 . . ?
C59 C60 C55 117.5(10) . . ?
C59 C60 HM 121.3 . . ?
C55 C60 HM 121.3 . . ?
N2 C20 N1 114.3(9) . . ?
N2 C20 C19 120.9(9) . . ?
N1 C20 C19 124.9(9) . . ?
C48 N10 C36 109.6(9) . . ?
C48 N10 HN 125.2 . . ?
C36 N10 HN 125.2 . . ?
C26 C27 C28 117.5(11) . . ?
C26 C27 HO 121.2 . . ?
C28 C27 HO 121.2 . . ?
C83 C82 N23 130.7(9) . . ?
C83 C82 C81 121.5(10) . . ?
N23 C82 C81 107.8(10) . . ?
C9B N28 C91 112.3(8) . . ?
C9B N28 C93 113.3(9) . . ?
C91 N28 C93 109.2(9) . . ?
C9B N28 Ni4 107.0(6) . . ?
C91 N28 Ni4 106.2(6) . . ?
C93 N28 Ni4 108.5(6) . . ?
C2 C3 N1 132.0(10) . . ?
C2 C3 C4 121.2(10) . . ?
N1 C3 C4 106.8(8) . . ?
C16 C15 C14 119.1(8) . . ?
C16 C15 HP 120.4 . . ?
C14 C15 HP 120.4 . . ?
C66 C61 C62 121.5(9) . . ?
C66 C61 HQ 119.2 . . ?
C62 C61 HQ 119.2 . . ?
C46 N9 C40 103.5(8) . . ?
C46 N9 Ni3 111.8(7) . . ?
C40 N9 Ni3 143.2(7) . . ?
C60 C59 C58 121.6(9) . . ?
C60 C59 N18 130.0(9) . . ?
C58 C59 N18 108.3(8) . . ?
N21 C71 C72 107.6(8) . . ?
N21 C71 HR 110.2 . . ?
C72 C71 HR 110.2 . . ?
N21 C71 HS 110.2 . . ?
C72 C71 HS 110.2 . . ?
HR C71 HS 108.5 . . ?
C4 C5 C6 116.3(10) . . ?
C4 C5 HT 121.9 . . ?
C6 C5 HT 121.9 . . ?
C13 C14 C15 117.3(9) . . ?
C13 C14 HU 121.3 . . ?
C15 C14 HU 121.3 . . ?
C7 C12 C11 115.9(10) . . ?
C7 C12 HV 122.0 . . ?
C11 C12 HV 122.0 . . ?
C20 N1 C3 106.7(8) . . ?
C20 N1 HW 126.6 . . ?
C3 N1 HW 126.6 . . ?
C78 C77 N26 110.5(9) . . ?
C78 C77 C76 120.7(9) . . ?
N26 C77 C76 128.8(9) . . ?
C9A N24 C88 104.5(8) . . ?
C9A N24 HX 127.7 . . ?
C88 N24 HX 127.7 . . ?
C34 C35 C36 121.0(9) . . ?
C34 C35 N11 129.4(8) . . ?
C36 C35 N11 109.6(9) . . ?
C84 C83 C82 119.3(10) . . ?
C84 C83 HY 120.4 . . ?
C82 C83 HY 120.4 . . ?
C18 C13 C14 122.8(9) . . ?
C18 C13 HZ 118.6 . . ?
C14 C13 HZ 118.6 . . ?
N5 C22 N6 113.1(8) . . ?
N5 C22 C21 125.0(8) . . ?
N6 C22 C21 121.7(8) . . ?
C35 C34 C33 117.6(9) . . ?
C35 C34 H0AA 121.2 . . ?
C33 C34 H0AA 121.2 . . ?
C94 N22 C81 110.8(9) . . ?
C94 N22 H1AA 124.6 . . ?
C81 N22 H1AA 124.6 . . ?
C30 C29 N12 131.9(10) . . ?
C30 C29 C28 122.5(10) . . ?
N12 C29 C28 105.6(9) . . ?
N3A C21 C22 109.2(8) . . ?
N3A C21 H2AA 109.8 . . ?
C22 C21 H2AA 109.8 . . ?
N3A C21 H3AA 109.8 . . ?
C22 C21 H3AA 109.8 . . ?
H2AA C21 H3AA 108.3 . . ?
C38 C39 C40 118.0(11) . . ?
C38 C39 H4AA 121.0 . . ?
C40 C39 H4AA 121.0 . . ?
C41 C40 N9 110.3(10) . . ?
C41 C40 C39 119.8(10) . . ?
N9 C40 C39 129.7(9) . . ?
C46 N8 C41 105.5(9) . . ?
C46 N8 H5AA 127.2 . . ?
C41 N8 H5AA 127.2 . . ?
C70 C69 N21 110.5(8) . . ?
C70 C69 H6AA 109.5 . . ?
N21 C69 H6AA 109.5 . . ?
C70 C69 H7AA 109.5 . . ?
N21 C69 H7AA 109.5 . . ?
H6AA C69 H7AA 108.1 . . ?
N9 C46 N8 114.1(10) . . ?
N9 C46 C45 122.2(10) . . ?
N8 C46 C45 123.5(10) . . ?
C7 C8 C9 121.0(9) . . ?
C7 C8 H8AA 119.5 . . ?
C9 C8 H8AA 119.5 . . ?
N27 C92 N26 113.1(9) . . ?
N27 C92 C91 125.9(9) . . ?
N26 C92 C91 120.9(9) . . ?
C53 C52 N15 107.8(9) . . ?
C53 C52 C51 121.4(11) . . ?
N15 C52 C51 130.6(10) . . ?
C8 C9 C10 116.8(10) . . ?
C8 C9 H9AA 121.6 . . ?
C10 C9 H9AA 121.6 . . ?
N22 C94 N23 108.2(10) . . ?
N22 C94 C9B 125.3(9) . . ?
N23 C94 C9B 125.7(9) . . ?
C56 C57 C58 117.1(11) . . ?
C56 C57 H0BA 121.5 . . ?
C58 C57 H0BA 121.5 . . ?
N11 C48 N10 111.7(10) . . ?
N11 C48 C47 121.2(9) . . ?
N10 C48 C47 127.0(9) . . ?
C20 C19 N3A 112.5(8) . . ?
C20 C19 H1BA 109.1 . . ?
N3A C19 H1BA 109.1 . . ?
C20 C19 H2BA 109.1 . . ?
N3A C19 H2BA 109.1 . . ?
H1BA C19 H2BA 107.8 . . ?
C68 C67 N21 106.3(7) . . ?
C68 C67 H3BA 110.5 . . ?
N21 C67 H3BA 110.5 . . ?
C68 C67 H4BA 110.5 . . ?
N21 C67 H4BA 110.5 . . ?
H3BA C67 H4BA 108.7 . . ?
C40 C41 N8 106.6(10) . . ?
C40 C41 C42 123.4(11) . . ?
N8 C41 C42 130.0(11) . . ?
C5 C4 C3 122.4(9) . . ?
C5 C4 N2 130.2(10) . . ?
C3 C4 N2 107.4(8) . . ?
C68 N15 C52 106.7(8) . . ?
C68 N15 H5BA 126.7 . . ?
C52 N15 H5BA 126.7 . . ?
C25 C30 C29 116.1(12) . . ?
C25 C30 H6BA 121.9 . . ?
C29 C30 H6BA 121.9 . . ?
C77 C78 C73 121.0(10) . . ?
C77 C78 N27 104.9(9) . . ?
C73 C78 N27 134.0(10) . . ?
C94 C9B N28 110.7(8) . . ?
C94 C9B H7BA 109.5 . . ?
N28 C9B H7BA 109.5 . . ?
C94 C9B H8BA 109.5 . . ?
N28 C9B H8BA 109.5 . . ?
H7BA C9B H8BA 108.1 . . ?
C76 C75 C74 119.5(11) . . ?
C76 C75 H9BA 120.3 . . ?
C74 C75 H9BA 120.3 . . ?
C89 C88 C87 124.2(10) . . ?
C89 C88 N24 105.1(9) . . ?
C87 C88 N24 130.7(10) . . ?
C73 C74 C75 122.0(11) . . ?
C73 C74 H0CA 119.0 . . ?
C75 C74 H0CA 119.0 . . ?
C85 C90 C89 116.8(11) . . ?
C85 C90 H1CA 121.6 . . ?
C89 C90 H1CA 121.6 . . ?
C46 C45 N14 111.9(9) . . ?
C46 C45 H2CA 109.2 . . ?
N14 C45 H2CA 109.2 . . ?
C46 C45 H3CA 109.2 . . ?
N14 C45 H3CA 109.2 . . ?
H2CA C45 H3CA 107.9 . . ?
C49 C54 C53 116.0(9) . . ?
C49 C54 H4CA 122.0 . . ?
C53 C54 H4CA 122.0 . . ?
N14 C47 C48 105.6(8) . . ?
N14 C47 H5CA 110.6 . . ?
C48 C47 H5CA 110.6 . . ?
N14 C47 H6CA 110.6 . . ?
C48 C47 H6CA 110.6 . . ?
H5CA C47 H6CA 108.7 . . ?
C9A C93 N28 109.7(9) . . ?
C9A C93 H7CA 109.7 . . ?
N28 C93 H7CA 109.7 . . ?
C9A C93 H8CA 109.7 . . ?
N28 C93 H8CA 109.7 . . ?
H7CA C93 H8CA 108.2 . . ?
C57 C56 C55 122.2(11) . . ?
C57 C56 H9CA 118.9 . . ?
C55 C56 H9CA 118.9 . . ?
C86 C87 C88 115.9(12) . . ?
C86 C87 H0DA 122.1 . . ?
C88 C87 H0DA 122.1 . . ?
C12 C7 C8 123.2(10) . . ?
C12 C7 H1DA 118.4 . . ?
C8 C7 H1DA 118.4 . . ?
C92 C91 N28 107.1(8) . . ?
C92 C91 H2DA 110.3 . . ?
N28 C91 H2DA 110.3 . . ?
C92 C91 H3DA 110.3 . . ?
N28 C91 H3DA 110.3 . . ?
H2DA C91 H3DA 108.5 . . ?
C83 C84 C79 120.1(11) . . ?
C83 C84 H4DA 120.0 . . ?
C79 C84 H4DA 120.0 . . ?
C47 N14 C43 110.4(9) . . ?
C47 N14 C45 110.9(9) . . ?
C43 N14 C45 113.9(10) . . ?
C47 N14 Ni3 108.0(7) . . ?
C43 N14 Ni3 107.5(6) . . ?
C45 N14 Ni3 105.9(6) . . ?
N10 C36 C31 136.1(10) . . ?
N10 C36 C35 103.7(9) . . ?
C31 C36 C35 120.1(10) . . ?
C1 C6 C5 122.0(10) . . ?
C1 C6 H5DA 119.0 . . ?
C5 C6 H5DA 119.0 . . ?
C37 C42 C41 115.8(12) . . ?
C37 C42 H6DA 122.1 . . ?
C41 C42 H6DA 122.1 . . ?
C81 C80 C79 119.7(11) . . ?
C81 C80 H7DA 120.1 . . ?
C79 C80 H7DA 120.1 . . ?
C34 C33 C32 122.1(11) . . ?
C34 C33 H8DA 119.0 . . ?
C32 C33 H8DA 119.0 . . ?
C27 C26 C25 121.9(13) . . ?
C27 C26 H9DA 119.0 . . ?
C25 C26 H9DA 119.0 . . ?
C56 C55 C60 120.3(11) . . ?
C56 C55 H0EA 119.9 . . ?
C60 C55 H0EA 119.9 . . ?
C50 C51 C52 114.5(12) . . ?
C50 C51 H1EA 122.7 . . ?
C52 C51 H1EA 122.7 . . ?
C44 C43 N14 112.9(8) . . ?
C44 C43 H2EA 109.0 . . ?
N14 C43 H2EA 109.0 . . ?
C44 C43 H3EA 109.0 . . ?
N14 C43 H3EA 109.0 . . ?
H2EA C43 H3EA 107.8 . . ?
C3 C2 C1 116.5(11) . . ?
C3 C2 H4EA 121.8 . . ?
C1 C2 H4EA 121.8 . . ?
C80 C81 N22 135.2(10) . . ?
C80 C81 C82 119.9(12) . . ?
N22 C81 C82 104.8(10) . . ?
C6 C1 C2 121.7(11) . . ?
C6 C1 H5EA 119.2 . . ?
C2 C1 H5EA 119.2 . . ?
C39 C38 C37 118.9(11) . . ?
C39 C38 H6EA 120.6 . . ?
C37 C38 H6EA 120.6 . . ?
C31 C32 C33 120.9(11) . . ?
C31 C32 H7EA 119.6 . . ?
C33 C32 H7EA 119.6 . . ?
C87 C86 C85 122.9(12) . . ?
C87 C86 H8EA 118.6 . . ?
C85 C86 H8EA 118.6 . . ?
C90 C85 C86 121.0(11) . . ?
C90 C85 H9EA 119.5 . . ?
C86 C85 H9EA 119.5 . . ?
C51 C50 C49 122.8(11) . . ?
C51 C50 H0FA 118.6 . . ?
C49 C50 H0FA 118.6 . . ?
C42 C37 C38 123.6(12) . . ?
C42 C37 H1FA 118.2 . . ?
C38 C37 H1FA 118.2 . . ?
C54 C49 C50 121.6(10) . . ?
C54 C49 H2FA 119.2 . . ?
C50 C49 H2FA 119.2 . . ?
C32 C31 C36 118.1(11) . . ?
C32 C31 H3FA 121.0 . . ?
C36 C31 H3FA 121.0 . . ?
C80 C79 C84 119.2(12) . . ?
C80 C79 H4FA 120.4 . . ?
C84 C79 H4FA 120.4 . . ?
C30 C25 C26 121.9(12) . . ?
C30 C25 H5FA 119.0 . . ?
C26 C25 H5FA 119.0 . . ?
C74 C73 C78 118.4(11) . . ?
C74 C73 H6FA 120.8 . . ?
C78 C73 H6FA 120.8 . . ?
Mo13 O1A Mo14 122.8(3) . . ?

_refine_diff_density_max         1.196
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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 1412100'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-09-02 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            'C48 H60 Mo8 N14 Ni2 O35'
_chemical_formula_weight         2278.04

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.787(8)
_cell_length_b                   12.279(9)
_cell_length_c                   15.855(11)
_cell_angle_alpha                91.471(9)
_cell_angle_beta                 104.183(9)
_cell_angle_gamma                110.064(8)
_cell_volume                     1899(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2027
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      23.76

_exptl_crystal_description       strip
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.851
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7782
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13583
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.334
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6620
_reflns_number_gt                4590
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_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)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6620
_refine_ls_number_parameters     505
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.33816(4) 1.00797(4) 0.51162(3) 0.02361(12) Uani 1 1 d . . . . .
Mo2 Mo 0.42493(4) 0.75477(4) 0.50308(3) 0.02394(12) Uani 1 1 d . . . . .
Mo3 Mo 0.34380(4) 0.90273(4) 0.32793(3) 0.02428(12) Uani 1 1 d . . . . .
Mo4 Mo 0.58681(5) 1.13421(4) 0.30896(3) 0.03036(13) Uani 1 1 d . . . . .
Ni1 Ni 0.18709(6) 0.58723(5) 0.29569(4) 0.02466(17) Uani 1 1 d . . . . .
O1 O 0.2924(3) 0.8649(3) 0.4389(2) 0.0249(9) Uani 1 1 d . . . . .
O2 O 0.2262(4) 0.9605(3) 0.2819(3) 0.0390(11) Uani 1 1 d . . . . .
O3 O 0.2187(3) 1.0590(3) 0.4591(2) 0.0363(11) Uani 1 1 d . . . . .
O4 O 0.5512(4) 0.7115(3) 0.5583(2) 0.0387(11) Uani 1 1 d . . . . .
O5 O 0.3156(4) 0.6357(3) 0.4306(2) 0.0340(10) Uani 1 1 d . U . . .
O6 O 0.5175(3) 0.8503(3) 0.4241(2) 0.0232(9) Uani 1 1 d . . . . .
O7 O 0.4650(4) 1.1868(3) 0.2604(3) 0.0458(12) Uani 1 1 d . . . . .
O8 O 0.3281(3) 0.7502(3) 0.5897(2) 0.0324(10) Uani 1 1 d . . . . .
O9 O 0.2727(3) 0.7588(3) 0.2819(2) 0.0303(10) Uani 1 1 d . . . . .
O10 O 0.2816(3) 0.9478(3) 0.6005(2) 0.0288(9) Uani 1 1 d . . . . .
O11 O 0.4834(3) 0.9707(3) 0.2733(2) 0.0313(10) Uani 1 1 d . . . . .
O12 O 0.5230(3) 0.9433(3) 0.5739(2) 0.0227(9) Uani 1 1 d . . . . .
N1 N -0.1228(4) 0.4071(4) 0.0856(3) 0.0439(15) Uani 1 1 d . . . . .
H1B H -0.1828 0.3393 0.0635 0.053 Uiso 1 1 calc DR U . . .
N2 N 0.0552(4) 0.5422(4) 0.1757(3) 0.0314(12) Uani 1 1 d . . . . .
N3 N 0.4214(4) 0.4036(4) 0.2529(3) 0.0393(13) Uani 1 1 d . . . . .
H3B H 0.4319 0.3375 0.2569 0.047 Uiso 1 1 calc R U . . .
N4 N 0.3370(4) 0.5418(3) 0.2642(3) 0.0281(12) Uani 1 1 d . . . . .
N5 N 0.0292(4) 0.5793(3) 0.3502(3) 0.0290(12) Uani 1 1 d . . . . .
N6 N -0.1389(4) 0.4618(4) 0.3978(3) 0.0366(13) Uani 1 1 d . . . . .
H6B H -0.1890 0.3991 0.4138 0.044 Uiso 1 1 calc R U . . .
N7 N 0.1065(4) 0.3985(3) 0.3014(3) 0.0314(13) Uani 1 1 d . . . . .
C1 C 0.6567(7) 0.6194(7) 0.1529(5) 0.071(2) Uani 1 1 d . . . . .
H1A H 0.7305 0.6349 0.1289 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6005(7) 0.7066(6) 0.1598(5) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.6372 0.7773 0.1389 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4941(6) 0.6904(5) 0.1962(4) 0.0482(19) Uani 1 1 d . . . . .
H3A H 0.4584 0.7487 0.2010 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4422(5) 0.5841(5) 0.2254(4) 0.0341(15) Uani 1 1 d . . . . .
C5 C 0.4971(6) 0.4971(5) 0.2178(4) 0.0409(17) Uani 1 1 d . . . . .
C6 C 0.6045(6) 0.5122(6) 0.1810(4) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.6394 0.4536 0.1756 0.070 Uiso 1 1 calc R U . . .
C7 C -0.1746(7) 0.6520(6) -0.0293(4) 0.058(2) Uani 1 1 d . . . . .
H7A H -0.2296 0.6739 -0.0754 0.069 Uiso 1 1 calc R U . . .
C8 C -0.0633(7) 0.7359(6) 0.0267(4) 0.058(2) Uani 1 1 d . . . . .
H8A H -0.0439 0.8134 0.0164 0.070 Uiso 1 1 calc R U . . .
C9 C 0.0213(6) 0.7110(5) 0.0976(4) 0.0405(16) Uani 1 1 d . . . . .
H9A H 0.0962 0.7693 0.1351 0.049 Uiso 1 1 calc R U . . .
C10 C -0.0110(5) 0.5963(5) 0.1096(3) 0.0309(14) Uani 1 1 d . . . . .
C11 C -0.1185(6) 0.5104(5) 0.0530(4) 0.0385(16) Uani 1 1 d . . . . .
C12 C -0.2059(6) 0.5365(6) -0.0186(4) 0.055(2) Uani 1 1 d . . . . .
H12A H -0.2807 0.4785 -0.0564 0.066 Uiso 1 1 calc R U . . .
C13 C -0.1483(6) 0.7885(5) 0.3726(5) 0.053(2) Uani 1 1 d . . . . .
H13A H -0.1462 0.8640 0.3655 0.063 Uiso 1 1 calc R U . . .
O13 O 0.7021(4) 1.1719(3) 0.2496(3) 0.0525(13) Uani 1 1 d . . . . .
C14 C -0.2511(6) 0.7126(5) 0.4023(4) 0.0504(19) Uani 1 1 d . . . . .
H14A H -0.3156 0.7396 0.4156 0.061 Uiso 1 1 calc R U . . .
C15 C -0.2633(5) 0.6016(5) 0.4130(4) 0.0383(16) Uani 1 1 d . . . . .
H15A H -0.3352 0.5512 0.4317 0.046 Uiso 1 1 calc R U . . .
C16 C -0.1626(5) 0.5667(4) 0.3947(4) 0.0312(15) Uani 1 1 d . . . . .
C17 C -0.0521(5) 0.6412(4) 0.3645(4) 0.0303(14) Uani 1 1 d . . . . .
C18 C -0.0470(6) 0.7540(4) 0.3529(4) 0.0401(17) Uani 1 1 d . . . . .
H18A H 0.0221 0.8054 0.3326 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2271(6) 0.3609(4) 0.3242(4) 0.0393(17) Uani 1 1 d . . . . .
H19A H 0.2002 0.2790 0.3034 0.047 Uiso 1 1 calc R U . . .
H19B H 0.2665 0.3724 0.3871 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3278(5) 0.4353(4) 0.2799(3) 0.0280(14) Uani 1 1 d . . . . .
C21 C -0.0163(5) 0.4299(4) 0.1586(4) 0.0325(15) Uani 1 1 d . . . . .
C22 C 0.0150(6) 0.3412(4) 0.2131(4) 0.0389(17) Uani 1 1 d . . . . .
H22A H 0.0596 0.3007 0.1846 0.047 Uiso 1 1 calc R U . . .
H22B H -0.0695 0.2841 0.2193 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0248(5) 0.4740(4) 0.3718(4) 0.0300(14) Uani 1 1 d . . . . .
C24 C 0.0308(5) 0.3795(4) 0.3689(4) 0.0389(16) Uani 1 1 d . . . . .
H24A H 0.0916 0.3807 0.4255 0.047 Uiso 1 1 calc R U . . .
H24B H -0.0434 0.3041 0.3545 0.047 Uiso 1 1 calc R U . . .
O1W O -0.0169(6) 0.0992(4) 0.3431(4) 0.104(2) Uani 1 1 d . U . . .
H1WA H -0.1015 0.0770 0.3412 0.156 Uiso 1 1 d R U . . .
H1WB H -0.0036 0.0782 0.2952 0.156 Uiso 1 1 d R U . . .
O2W O -0.3134(9) 0.1727(5) 0.0355(5) 0.196(4) Uani 1 1 d . U . . .
H2WA H -0.2543 0.1609 0.0096 0.294 Uiso 1 1 d DR U . . .
H2WB H -0.3462 0.0985 0.0475 0.294 Uiso 1 1 d R U . . .
O3W O -0.1561(10) 0.8992(8) -0.1400(7) 0.284(6) Uani 1 1 d D U . . .
H3WA H -0.1544 0.9048 -0.1982 0.427 Uiso 1 1 d R U . . .
H3WB H -0.1794 0.9662 -0.1457 0.427 Uiso 1 1 d R U . . .
O7W O -0.510(3) 0.032(2) -0.0838(17) 0.128(9) Uani 0.25 1 d . U P . .
O4W O 0.1211(19) 0.9702(13) -0.1359(12) 0.181(7) Uani 0.5 1 d . U P A 1
O5W O 0.2259(18) 1.0320(15) -0.0099(13) 0.199(7) Uani 0.5 1 d . U P B 2
O6W O 0.0702(17) 1.018(2) -0.1848(14) 0.127(9) Uani 0.25 1 d D U P C 3


_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 O3 1.674(4) . ?
Mo1 O10 1.752(4) . ?
Mo1 O1 1.920(3) . ?
Mo1 O6 1.940(3) 2_676 ?
Mo1 O12 2.205(4) 2_676 ?
Mo1 O12 2.397(4) . ?
Mo1 Mo3 3.179(2) . ?
Mo1 Mo2 3.2080(17) 2_676 ?
Mo2 O4 1.685(4) . ?
Mo2 O5 1.708(3) . ?
Mo2 O8 1.909(4) . ?
Mo2 O6 1.957(3) . ?
Mo2 O12 2.311(3) . ?
Mo2 O1 2.365(4) . ?
Mo2 Mo1 3.2080(17) 2_676 ?
Mo3 O2 1.684(4) . ?
Mo3 O9 1.724(3) . ?
Mo3 O11 1.878(4) . ?
Mo3 O1 1.990(4) . ?
Mo3 O12 2.225(3) 2_676 ?
Mo3 O6 2.393(3) . ?
Mo3 Mo4 3.2186(17) . ?
Mo4 O13 1.688(4) . ?
Mo4 O7 1.688(4) . ?
Mo4 O11 1.921(3) . ?
Mo4 O8 1.925(3) 2_676 ?
Mo4 O10 2.269(4) 2_676 ?
Mo4 O12 2.480(4) 2_676 ?
Ni1 N2 2.007(4) . ?
Ni1 O9 2.031(4) . ?
Ni1 N4 2.043(5) . ?
Ni1 N5 2.066(5) . ?
Ni1 O5 2.183(4) . ?
Ni1 N7 2.191(4) . ?
O6 Mo1 1.940(3) 2_676 ?
O8 Mo4 1.925(3) 2_676 ?
O10 Mo4 2.269(4) 2_676 ?
O12 Mo1 2.205(4) 2_676 ?
O12 Mo3 2.225(3) 2_676 ?
O12 Mo4 2.480(4) 2_676 ?
N1 C21 1.359(7) . ?
N1 C11 1.372(7) . ?
N1 H1B 0.8600 . ?
N2 C21 1.312(6) . ?
N2 C10 1.430(7) . ?
N3 C20 1.351(7) . ?
N3 C5 1.381(7) . ?
N3 H3B 0.8600 . ?
N4 C20 1.313(6) . ?
N4 C4 1.374(7) . ?
N5 C23 1.316(6) . ?
N5 C17 1.394(7) . ?
N6 C23 1.353(7) . ?
N6 C16 1.396(7) . ?
N6 H6B 0.8600 . ?
N7 C24 1.476(7) . ?
N7 C22 1.492(7) . ?
N7 C19 1.492(7) . ?
C1 C6 1.376(9) . ?
C1 C2 1.413(10) . ?
C1 H1A 0.9300 . ?
C2 C3 1.365(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.404(8) . ?
C5 C6 1.380(9) . ?
C6 H6A 0.9300 . ?
C7 C12 1.366(9) . ?
C7 C8 1.369(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.376(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.361(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.365(7) . ?
C11 C12 1.408(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.374(8) . ?
C13 C18 1.396(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.344(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.384(8) . ?
C15 H15A 0.9300 . ?
C16 C17 1.429(7) . ?
C17 C18 1.386(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.493(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.485(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.482(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8565 . ?
O2W H2WA 0.8847 . ?
O2W H2WB 0.9017 . ?
O3W H3WA 0.9325 . ?
O3W H3WB 0.9396 . ?

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
O3 Mo1 O10 105.12(19) . . ?
O3 Mo1 O1 101.82(16) . . ?
O10 Mo1 O1 98.20(16) . . ?
O3 Mo1 O6 101.92(16) . 2_676 ?
O10 Mo1 O6 97.91(15) . 2_676 ?
O1 Mo1 O6 146.59(15) . 2_676 ?
O3 Mo1 O12 98.85(17) . 2_676 ?
O10 Mo1 O12 156.02(15) . 2_676 ?
O1 Mo1 O12 76.42(13) . 2_676 ?
O6 Mo1 O12 76.98(13) 2_676 2_676 ?
O3 Mo1 O12 173.21(16) . . ?
O10 Mo1 O12 81.67(15) . . ?
O1 Mo1 O12 76.89(13) . . ?
O6 Mo1 O12 76.76(13) 2_676 . ?
O12 Mo1 O12 74.35(14) 2_676 . ?
O3 Mo1 Mo3 89.27(14) . . ?
O10 Mo1 Mo3 134.55(12) . . ?
O1 Mo1 Mo3 36.35(10) . . ?
O6 Mo1 Mo3 121.37(11) 2_676 . ?
O12 Mo1 Mo3 44.40(8) 2_676 . ?
O12 Mo1 Mo3 85.84(9) . . ?
O3 Mo1 Mo2 90.22(13) . 2_676 ?
O10 Mo1 Mo2 132.67(10) . 2_676 ?
O1 Mo1 Mo2 122.50(11) . 2_676 ?
O6 Mo1 Mo2 34.76(10) 2_676 2_676 ?
O12 Mo1 Mo2 46.10(8) 2_676 2_676 ?
O12 Mo1 Mo2 84.99(9) . 2_676 ?
Mo3 Mo1 Mo2 88.99(4) . 2_676 ?
O4 Mo2 O5 104.37(18) . . ?
O4 Mo2 O8 100.17(19) . . ?
O5 Mo2 O8 101.64(17) . . ?
O4 Mo2 O6 99.88(17) . . ?
O5 Mo2 O6 99.84(16) . . ?
O8 Mo2 O6 145.80(15) . . ?
O4 Mo2 O12 94.88(15) . . ?
O5 Mo2 O12 160.61(15) . . ?
O8 Mo2 O12 76.80(13) . . ?
O6 Mo2 O12 74.14(13) . . ?
O4 Mo2 O1 164.87(13) . . ?
O5 Mo2 O1 89.79(16) . . ?
O8 Mo2 O1 81.77(15) . . ?
O6 Mo2 O1 71.99(14) . . ?
O12 Mo2 O1 70.83(12) . . ?
O4 Mo2 Mo1 86.87(13) . 2_676 ?
O5 Mo2 Mo1 134.15(13) . 2_676 ?
O8 Mo2 Mo1 120.22(10) . 2_676 ?
O6 Mo2 Mo1 34.42(9) . 2_676 ?
O12 Mo2 Mo1 43.42(9) . 2_676 ?
O1 Mo2 Mo1 79.32(9) . 2_676 ?
O2 Mo3 O9 104.27(17) . . ?
O2 Mo3 O11 102.00(18) . . ?
O9 Mo3 O11 104.01(17) . . ?
O2 Mo3 O1 99.80(18) . . ?
O9 Mo3 O1 93.20(16) . . ?
O11 Mo3 O1 147.76(13) . . ?
O2 Mo3 O12 96.03(15) . 2_676 ?
O9 Mo3 O12 157.92(15) . 2_676 ?
O11 Mo3 O12 79.71(14) . 2_676 ?
O1 Mo3 O12 74.61(13) . 2_676 ?
O2 Mo3 O6 166.17(16) . . ?
O9 Mo3 O6 86.75(14) . . ?
O11 Mo3 O6 82.99(15) . . ?
O1 Mo3 O6 70.82(14) . . ?
O12 Mo3 O6 71.97(12) 2_676 . ?
O2 Mo3 Mo1 86.65(14) . . ?
O9 Mo3 Mo1 127.88(13) . . ?
O11 Mo3 Mo1 123.61(10) . . ?
O1 Mo3 Mo1 34.87(9) . . ?
O12 Mo3 Mo1 43.90(9) 2_676 . ?
O6 Mo3 Mo1 79.91(9) . . ?
O2 Mo3 Mo4 90.59(13) . . ?
O9 Mo3 Mo4 136.51(13) . . ?
O11 Mo3 Mo4 32.49(11) . . ?
O1 Mo3 Mo4 124.72(9) . . ?
O12 Mo3 Mo4 50.25(9) 2_676 . ?
O6 Mo3 Mo4 86.88(9) . . ?
Mo1 Mo3 Mo4 93.04(4) . . ?
O13 Mo4 O7 104.7(2) . . ?
O13 Mo4 O11 105.69(18) . . ?
O7 Mo4 O11 98.43(17) . . ?
O13 Mo4 O8 102.98(17) . 2_676 ?
O7 Mo4 O8 97.05(18) . 2_676 ?
O11 Mo4 O8 142.57(15) . 2_676 ?
O13 Mo4 O10 89.98(19) . 2_676 ?
O7 Mo4 O10 165.29(17) . 2_676 ?
O11 Mo4 O10 78.52(14) . 2_676 ?
O8 Mo4 O10 77.94(15) 2_676 2_676 ?
O13 Mo4 O12 160.75(17) . 2_676 ?
O7 Mo4 O12 94.51(17) . 2_676 ?
O11 Mo4 O12 72.56(13) . 2_676 ?
O8 Mo4 O12 72.41(13) 2_676 2_676 ?
O10 Mo4 O12 70.82(13) 2_676 2_676 ?
O13 Mo4 Mo3 137.38(14) . . ?
O7 Mo4 Mo3 87.70(14) . . ?
O11 Mo4 Mo3 31.69(11) . . ?
O8 Mo4 Mo3 115.99(11) 2_676 . ?
O10 Mo4 Mo3 82.27(9) 2_676 . ?
O12 Mo4 Mo3 43.61(7) 2_676 . ?
N2 Ni1 O9 95.71(16) . . ?
N2 Ni1 N4 96.48(18) . . ?
O9 Ni1 N4 94.72(16) . . ?
N2 Ni1 N5 90.30(19) . . ?
O9 Ni1 N5 104.33(16) . . ?
N4 Ni1 N5 159.05(17) . . ?
N2 Ni1 O5 175.03(17) . . ?
O9 Ni1 O5 85.42(13) . . ?
N4 Ni1 O5 88.24(16) . . ?
N5 Ni1 O5 84.73(16) . . ?
N2 Ni1 N7 82.63(17) . . ?
O9 Ni1 N7 174.05(17) . . ?
N4 Ni1 N7 79.83(17) . . ?
N5 Ni1 N7 81.43(17) . . ?
O5 Ni1 N7 96.73(14) . . ?
Mo1 O1 Mo3 108.78(15) . . ?
Mo1 O1 Mo2 111.47(15) . . ?
Mo3 O1 Mo2 104.69(15) . . ?
Mo2 O5 Ni1 141.6(2) . . ?
Mo1 O6 Mo2 110.82(17) 2_676 . ?
Mo1 O6 Mo3 108.54(15) 2_676 . ?
Mo2 O6 Mo3 104.74(14) . . ?
Mo2 O8 Mo4 118.42(17) . 2_676 ?
Mo3 O9 Ni1 149.1(2) . . ?
Mo1 O10 Mo4 117.55(18) . 2_676 ?
Mo3 O11 Mo4 115.82(19) . . ?
Mo1 O12 Mo3 91.70(11) 2_676 2_676 ?
Mo1 O12 Mo2 90.48(13) 2_676 . ?
Mo3 O12 Mo2 161.34(16) 2_676 . ?
Mo1 O12 Mo1 105.65(14) 2_676 . ?
Mo3 O12 Mo1 99.42(13) 2_676 . ?
Mo2 O12 Mo1 97.82(11) . . ?
Mo1 O12 Mo4 164.38(16) 2_676 2_676 ?
Mo3 O12 Mo4 86.15(12) 2_676 2_676 ?
Mo2 O12 Mo4 86.78(11) . 2_676 ?
Mo1 O12 Mo4 89.97(12) . 2_676 ?
C21 N1 C11 108.6(4) . . ?
C21 N1 H1B 125.7 . . ?
C11 N1 H1B 125.7 . . ?
C21 N2 C10 106.1(4) . . ?
C21 N2 Ni1 113.1(4) . . ?
C10 N2 Ni1 138.6(3) . . ?
C20 N3 C5 107.5(5) . . ?
C20 N3 H3B 126.3 . . ?
C5 N3 H3B 126.3 . . ?
C20 N4 C4 107.0(5) . . ?
C20 N4 Ni1 112.5(3) . . ?
C4 N4 Ni1 140.3(4) . . ?
C23 N5 C17 106.6(4) . . ?
C23 N5 Ni1 110.1(4) . . ?
C17 N5 Ni1 142.8(4) . . ?
C23 N6 C16 109.5(4) . . ?
C23 N6 H6B 125.3 . . ?
C16 N6 H6B 125.3 . . ?
C24 N7 C22 111.7(4) . . ?
C24 N7 C19 112.6(4) . . ?
C22 N7 C19 110.6(4) . . ?
C24 N7 Ni1 106.9(3) . . ?
C22 N7 Ni1 108.0(3) . . ?
C19 N7 Ni1 106.7(3) . . ?
C6 C1 C2 121.4(7) . . ?
C6 C1 H1A 119.3 . . ?
C2 C1 H1A 119.3 . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C2 C3 C4 116.9(7) . . ?
C2 C3 H3A 121.6 . . ?
C4 C3 H3A 121.6 . . ?
C3 C4 N4 130.7(6) . . ?
C3 C4 C5 120.9(6) . . ?
N4 C4 C5 108.4(5) . . ?
C6 C5 N3 131.8(6) . . ?
C6 C5 C4 122.8(6) . . ?
N3 C5 C4 105.4(5) . . ?
C1 C6 C5 115.8(7) . . ?
C1 C6 H6A 122.1 . . ?
C5 C6 H6A 122.1 . . ?
C12 C7 C8 120.9(6) . . ?
C12 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 C9 123.2(6) . . ?
C7 C8 H8A 118.4 . . ?
C9 C8 H8A 118.4 . . ?
C10 C9 C8 116.2(5) . . ?
C10 C9 H9A 121.9 . . ?
C8 C9 H9A 121.9 . . ?
C9 C10 C11 121.9(5) . . ?
C9 C10 N2 130.0(4) . . ?
C11 C10 N2 108.1(5) . . ?
C10 C11 N1 106.4(5) . . ?
C10 C11 C12 121.6(6) . . ?
N1 C11 C12 131.9(5) . . ?
C7 C12 C11 116.2(5) . . ?
C7 C12 H12A 121.9 . . ?
C11 C12 H12A 121.9 . . ?
C14 C13 C18 121.0(6) . . ?
C14 C13 H13A 119.5 . . ?
C18 C13 H13A 119.5 . . ?
C15 C14 C13 123.5(6) . . ?
C15 C14 H14A 118.3 . . ?
C13 C14 H14A 118.3 . . ?
C14 C15 C16 116.1(5) . . ?
C14 C15 H15A 121.9 . . ?
C16 C15 H15A 121.9 . . ?
C15 C16 N6 133.5(5) . . ?
C15 C16 C17 123.4(5) . . ?
N6 C16 C17 103.1(5) . . ?
C18 C17 N5 133.0(5) . . ?
C18 C17 C16 117.6(5) . . ?
N5 C17 C16 109.3(4) . . ?
C17 C18 C13 118.3(5) . . ?
C17 C18 H18A 120.8 . . ?
C13 C18 H18A 120.8 . . ?
N7 C19 C20 106.0(4) . . ?
N7 C19 H19A 110.5 . . ?
C20 C19 H19A 110.5 . . ?
N7 C19 H19B 110.5 . . ?
C20 C19 H19B 110.5 . . ?
H19A C19 H19B 108.7 . . ?
N4 C20 N3 111.7(5) . . ?
N4 C20 C19 123.1(5) . . ?
N3 C20 C19 125.1(5) . . ?
N2 C21 N1 110.7(5) . . ?
N2 C21 C22 123.9(5) . . ?
N1 C21 C22 125.4(4) . . ?
C21 C22 N7 110.1(4) . . ?
C21 C22 H22A 109.6 . . ?
N7 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
N7 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N5 C23 N6 111.5(5) . . ?
N5 C23 C24 125.1(5) . . ?
N6 C23 C24 123.4(5) . . ?
N7 C24 C23 108.1(4) . . ?
N7 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
N7 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
H1WA O1W H1WB 112.5 . . ?
H2WA O2W H2WB 94.6 . . ?
H3WA O3W H3WB 83.4 . . ?

_refine_diff_density_max         0.840
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.155

