# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1b-Cl
_database_code_depnum_ccdc_archive 'CCDC 1581753'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2018-07-23 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         'C43 H44 Cl3 Mo N O P3, 3(C4 H8 O)'
_chemical_formula_sum            'C55 H68 Cl3 Mo N O4 P3'
_chemical_formula_weight         1102.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   13.5291(5)
_cell_length_b                   14.7971(5)
_cell_length_c                   15.8920(5)
_cell_angle_alpha                70.463(3)
_cell_angle_beta                 86.734(3)
_cell_angle_gamma                64.591(4)
_cell_volume                     2694.21(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7809
_cell_measurement_theta_min      3.7190
_cell_measurement_theta_max      73.6570

_exptl_crystal_description       shards
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.553
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            15888
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.521
_diffrn_reflns_theta_max         73.772
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10292
_reflns_number_gt                8283
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0399P)²+0.3112P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10292
_refine_ls_number_parameters     667
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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 0.57147(2) 1.03789(2) 0.74896(2) 0.02393(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57912(7) 1.20651(6) 0.70707(5) 0.04050(16) Uani 1 1 d . . . . .
Cl2 Cl 0.68484(5) 0.97558(6) 0.88612(4) 0.03391(14) Uani 1 1 d . . . . .
Cl3 Cl 0.43999(5) 1.08969(5) 0.62503(4) 0.03034(13) Uani 1 1 d . . . . .
N1 N 0.68399(17) 0.79292(18) 0.65099(14) 0.0258(4) Uani 1 1 d . . . . .
C2 C 0.6936(2) 0.8891(2) 0.59353(17) 0.0272(5) Uani 1 1 d . . . . .
H2A H 0.6258 0.9346 0.5515 0.033 Uiso 1 1 calc R U . . .
H2B H 0.7555 0.8672 0.5571 0.033 Uiso 1 1 calc R U . . .
P3 P 0.71534(5) 0.97183(5) 0.64910(4) 0.02536(13) Uani 1 1 d . . . . .
C4 C 0.5772(2) 0.8173(2) 0.68722(17) 0.0256(5) Uani 1 1 d . . . . .
H4A H 0.5623 0.7539 0.7041 0.031 Uiso 1 1 calc R U . . .
H4B H 0.5186 0.8759 0.6403 0.031 Uiso 1 1 calc R U . . .
P5 P 0.57352(5) 0.85663(5) 0.78624(4) 0.02326(13) Uani 1 1 d . . . . .
C6 C 0.6944(2) 0.7277(2) 0.59500(18) 0.0303(5) Uani 1 1 d . . . . .
H6A H 0.7567 0.7246 0.5583 0.036 Uiso 1 1 calc R U . . .
H6B H 0.6265 0.7618 0.5536 0.036 Uiso 1 1 calc R U . . .
P7 P 0.71754(6) 0.58987(6) 0.66472(5) 0.03289(15) Uani 1 1 d . . . . .
C8 C 0.7260(2) 1.0703(2) 0.54709(18) 0.0299(5) Uani 1 1 d . . . . .
C9 C 0.6347(2) 1.1660(2) 0.50465(19) 0.0336(6) Uani 1 1 d . . . . .
H9A H 0.5678 1.1838 0.5318 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6413(3) 1.2357(3) 0.4224(2) 0.0386(6) Uani 1 1 d . . . . .
H10A H 0.5786 1.3006 0.3936 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7382(3) 1.2112(3) 0.3828(2) 0.0427(7) Uani 1 1 d . . . . .
H11A H 0.7424 1.2592 0.3270 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8295(3) 1.1164(3) 0.4246(2) 0.0466(8) Uani 1 1 d . . . . .
H12A H 0.8963 1.0994 0.3973 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8236(3) 1.0461(3) 0.5062(2) 0.0411(7) Uani 1 1 d . . . . .
H13A H 0.8865 0.9811 0.5344 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8542(2) 0.8961(2) 0.70467(18) 0.0302(5) Uani 1 1 d . . . . .
C15 C 0.8888(2) 0.9426(3) 0.7529(2) 0.0376(6) Uani 1 1 d . . . . .
H15A H 0.8418 1.0122 0.7528 0.045 Uiso 1 1 calc R U . . .
C16 C 0.9911(3) 0.8876(3) 0.8005(2) 0.0463(8) Uani 1 1 d . . . . .
H16A H 1.0142 0.9198 0.8330 0.056 Uiso 1 1 calc R U . . .
C17 C 1.0611(3) 0.7855(3) 0.8017(2) 0.0495(8) Uani 1 1 d . . . . .
H17A H 1.1313 0.7477 0.8354 0.059 Uiso 1 1 calc R U . . .
C18 C 1.0274(3) 0.7398(3) 0.7534(2) 0.0451(7) Uani 1 1 d . . . . .
H18A H 1.0755 0.6706 0.7530 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9244(2) 0.7936(2) 0.7054(2) 0.0364(6) Uani 1 1 d . . . . .
H19A H 0.9015 0.7609 0.6732 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6751(2) 0.7343(2) 0.86692(17) 0.0287(5) Uani 1 1 d . . . . .
C21 C 0.7777(2) 0.7253(2) 0.89088(19) 0.0332(6) Uani 1 1 d . . . . .
H21A H 0.7956 0.7837 0.8656 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8536(2) 0.6299(3) 0.9523(2) 0.0433(7) Uani 1 1 d . . . . .
H22A H 0.9232 0.6237 0.9687 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8290(3) 0.5446(3) 0.9894(2) 0.0474(8) Uani 1 1 d . . . . .
H23A H 0.8812 0.4803 1.0314 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7282(3) 0.5524(3) 0.9654(2) 0.0502(8) Uani 1 1 d . . . . .
H24A H 0.7112 0.4934 0.9904 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6520(3) 0.6470(3) 0.9046(2) 0.0411(7) Uani 1 1 d . . . . .
H25A H 0.5828 0.6522 0.8884 0.049 Uiso 1 1 calc R U . . .
C26 C 0.4428(2) 0.8649(2) 0.82744(18) 0.0275(5) Uani 1 1 d . . . . .
C27 C 0.4278(2) 0.8638(3) 0.9151(2) 0.0376(6) Uani 1 1 d . . . . .
H27A H 0.4872 0.8529 0.9525 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3272(3) 0.8786(3) 0.9483(2) 0.0456(8) Uani 1 1 d . . . . .
H28A H 0.3176 0.8785 1.0080 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2408(3) 0.8934(3) 0.8946(2) 0.0444(7) Uani 1 1 d . . . . .
H29A H 0.1720 0.9028 0.9175 0.053 Uiso 1 1 calc R U . . .
C30 C 0.2548(3) 0.8944(3) 0.8075(2) 0.0408(7) Uani 1 1 d . . . . .
H30A H 0.1955 0.9045 0.7706 0.049 Uiso 1 1 calc R U . . .
C31 C 0.3556(2) 0.8808(2) 0.77351(19) 0.0316(6) Uani 1 1 d . . . . .
H31A H 0.3646 0.8824 0.7134 0.038 Uiso 1 1 calc R U . . .
C32 C 0.8680(3) 0.5273(2) 0.68190(19) 0.0361(6) Uani 1 1 d . . . . .
C33 C 0.9169(3) 0.5244(3) 0.7575(3) 0.0556(9) Uani 1 1 d . . . . .
H33A H 0.8721 0.5499 0.8004 0.067 Uiso 1 1 calc R U . . .
C34 C 1.0295(4) 0.4850(3) 0.7717(3) 0.0684(12) Uani 1 1 d . . . . .
H34A H 1.0612 0.4840 0.8240 0.082 Uiso 1 1 calc R U . . .
C35 C 1.0962(3) 0.4472(3) 0.7110(3) 0.0649(11) Uani 1 1 d . . . . .
H35A H 1.1737 0.4216 0.7201 0.078 Uiso 1 1 calc R U . . .
C36 C 1.0485(4) 0.4470(4) 0.6364(3) 0.0760(14) Uani 1 1 d . . . . .
H36A H 1.0939 0.4190 0.5948 0.091 Uiso 1 1 calc R U . . .
C37 C 0.9366(3) 0.4866(4) 0.6217(2) 0.0585(10) Uani 1 1 d . . . . .
H37A H 0.9053 0.4864 0.5698 0.070 Uiso 1 1 calc R U . . .
C38 C 0.6895(2) 0.5445(2) 0.5785(2) 0.0330(6) Uani 1 1 d . . . . .
C39 C 0.6776(3) 0.5980(3) 0.4869(2) 0.0391(7) Uani 1 1 d . . . . .
H39A H 0.6860 0.6622 0.4650 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6535(3) 0.5585(3) 0.4266(2) 0.0475(8) Uani 1 1 d . . . . .
H40A H 0.6443 0.5965 0.3639 0.057 Uiso 1 1 calc R U . . .
C41 C 0.6430(3) 0.4649(3) 0.4572(3) 0.0537(9) Uani 1 1 d . . . . .
H41A H 0.6280 0.4375 0.4158 0.064 Uiso 1 1 calc R U . . .
C42 C 0.6543(3) 0.4110(3) 0.5478(3) 0.0575(10) Uani 1 1 d . . . . .
H42A H 0.6467 0.3464 0.5689 0.069 Uiso 1 1 calc R U . . .
C43 C 0.6770(3) 0.4503(3) 0.6089(2) 0.0453(7) Uani 1 1 d . . . . .
H43A H 0.6840 0.4129 0.6715 0.054 Uiso 1 1 calc R U . . .
O50 O 0.42978(15) 1.10063(16) 0.82461(13) 0.0309(4) Uani 1 1 d . . . . .
C51 C 0.4374(3) 1.1440(3) 0.8926(2) 0.0374(6) Uani 1 1 d . . . . .
H51A H 0.4875 1.1787 0.8768 0.045 Uiso 1 1 calc R U . . .
H51B H 0.4652 1.0869 0.9520 0.045 Uiso 1 1 calc R U . . .
C52 C 0.3220(3) 1.2243(3) 0.8941(2) 0.0444(7) Uani 1 1 d . . . . .
H52A H 0.3075 1.2961 0.8517 0.053 Uiso 1 1 calc R U . . .
H52B H 0.3084 1.2278 0.9551 0.053 Uiso 1 1 calc R U . . .
C53 C 0.2521(3) 1.1805(3) 0.8649(2) 0.0427(7) Uani 1 1 d . . . . .
H53A H 0.2478 1.1213 0.9152 0.051 Uiso 1 1 calc R U . . .
H53B H 0.1768 1.2368 0.8410 0.051 Uiso 1 1 calc R U . . .
C54 C 0.3141(2) 1.1422(3) 0.7927(2) 0.0370(6) Uani 1 1 d . . . . .
H54A H 0.2984 1.0856 0.7855 0.044 Uiso 1 1 calc R U . . .
H54B H 0.2944 1.2015 0.7346 0.044 Uiso 1 1 calc R U . . .
O60 O 0.9162(5) 0.7803(8) 0.4887(4) 0.0582(18) Uani 0.645(16) 1 d D U P A 1
C61 C 0.8704(7) 0.8228(13) 0.3972(6) 0.075(3) Uani 0.645(16) 1 d D U P A 1
H61A H 0.8118 0.8963 0.3834 0.090 Uiso 0.645(16) 1 calc R U P A 1
H61B H 0.8381 0.7785 0.3864 0.090 Uiso 0.645(16) 1 calc R U P A 1
C62 C 0.9599(6) 0.8227(9) 0.3399(5) 0.080(3) Uani 0.645(16) 1 d D U P A 1
H62A H 0.9362 0.8916 0.2898 0.096 Uiso 0.645(16) 1 calc R U P A 1
H62B H 0.9828 0.7648 0.3145 0.096 Uiso 0.645(16) 1 calc R U P A 1
C63 C 1.0509(8) 0.8055(14) 0.3991(8) 0.091(3) Uani 0.645(16) 1 d D U P A 1
H63A H 1.0462 0.8739 0.3997 0.109 Uiso 0.645(16) 1 calc R U P A 1
H63B H 1.1232 0.7655 0.3806 0.109 Uiso 0.645(16) 1 calc R U P A 1
C64 C 1.0327(8) 0.7411(16) 0.4892(7) 0.067(3) Uani 0.645(16) 1 d D U P A 1
H64A H 1.0674 0.6643 0.4971 0.081 Uiso 0.645(16) 1 calc R U P A 1
H64B H 1.0640 0.7512 0.5383 0.081 Uiso 0.645(16) 1 calc R U P A 1
O60' O 0.9186(14) 0.7580(13) 0.4795(10) 0.064(4) Uiso 0.355(16) 1 d D U P A 2
C61' C 0.8799(13) 0.8442(18) 0.3950(14) 0.065(5) Uiso 0.355(16) 1 d D U P A 2
H61C H 0.8201 0.9081 0.4032 0.078 Uiso 0.355(16) 1 calc R U P A 2
H61D H 0.8508 0.8241 0.3519 0.078 Uiso 0.355(16) 1 calc R U P A 2
C62' C 0.9729(12) 0.8676(12) 0.3601(10) 0.070(4) Uiso 0.355(16) 1 d D U P A 2
H62C H 0.9669 0.9331 0.3683 0.084 Uiso 0.355(16) 1 calc R U P A 2
H62D H 0.9755 0.8767 0.2955 0.084 Uiso 0.355(16) 1 calc R U P A 2
C63' C 1.0716(12) 0.7734(18) 0.4139(15) 0.084(7) Uiso 0.355(16) 1 d D U P A 2
H63C H 1.1298 0.7938 0.4231 0.101 Uiso 0.355(16) 1 calc R U P A 2
H63D H 1.1012 0.7192 0.3842 0.101 Uiso 0.355(16) 1 calc R U P A 2
C64' C 1.0305(17) 0.733(3) 0.5005(13) 0.068(6) Uiso 0.355(16) 1 d D U P A 2
H64C H 1.0740 0.6546 0.5285 0.082 Uiso 0.355(16) 1 calc R U P A 2
H64D H 1.0359 0.7671 0.5426 0.082 Uiso 0.355(16) 1 calc R U P A 2
O70 O 0.3238(10) 0.5874(10) 0.8193(12) 0.112(5) Uani 0.53(2) 1 d D U P B 1
C71 C 0.4201(9) 0.5900(8) 0.8416(11) 0.051(3) Uani 0.53(2) 1 d D U P B 1
H71A H 0.4130 0.6101 0.8960 0.062 Uiso 0.53(2) 1 calc R U P B 1
H71B H 0.4334 0.6440 0.7920 0.062 Uiso 0.53(2) 1 calc R U P B 1
C72 C 0.5129(8) 0.4848(12) 0.8585(17) 0.094(5) Uani 0.53(2) 1 d D U P B 1
H72A H 0.5468 0.4547 0.9211 0.113 Uiso 0.53(2) 1 calc R U P B 1
H72B H 0.5695 0.4900 0.8174 0.113 Uiso 0.53(2) 1 calc R U P B 1
C73 C 0.4662(8) 0.4158(9) 0.8421(13) 0.086(4) Uani 0.53(2) 1 d D U P B 1
H73A H 0.4731 0.3569 0.8981 0.103 Uiso 0.53(2) 1 calc R U P B 1
H73B H 0.5040 0.3854 0.7960 0.103 Uiso 0.53(2) 1 calc R U P B 1
C74 C 0.3469(9) 0.4910(11) 0.8097(10) 0.067(3) Uani 0.53(2) 1 d D U P B 1
H74A H 0.3323 0.5019 0.7458 0.081 Uiso 0.53(2) 1 calc R U P B 1
H74B H 0.2991 0.4603 0.8451 0.081 Uiso 0.53(2) 1 calc R U P B 1
O70' O 0.3205(6) 0.5874(7) 0.8302(7) 0.040(2) Uiso 0.47(2) 1 d D U P B 2
C71' C 0.4190(13) 0.5816(14) 0.8620(15) 0.071(6) Uiso 0.47(2) 1 d D U P B 2
H71C H 0.4121 0.5898 0.9217 0.085 Uiso 0.47(2) 1 calc R U P B 2
H71D H 0.4349 0.6395 0.8203 0.085 Uiso 0.47(2) 1 calc R U P B 2
C72' C 0.5100(13) 0.4757(19) 0.869(2) 0.117(7) Uiso 0.47(2) 1 d D U P B 2
H72C H 0.5192 0.4215 0.9284 0.140 Uiso 0.47(2) 1 calc R U P B 2
H72D H 0.5806 0.4801 0.8558 0.140 Uiso 0.47(2) 1 calc R U P B 2
C73' C 0.4677(9) 0.4517(12) 0.7956(11) 0.074(4) Uiso 0.47(2) 1 d D U P B 2
H73C H 0.4916 0.4808 0.7368 0.089 Uiso 0.47(2) 1 calc R U P B 2
H73D H 0.4936 0.3741 0.8107 0.089 Uiso 0.47(2) 1 calc R U P B 2
C74' C 0.3459(11) 0.5067(17) 0.7949(19) 0.099(7) Uiso 0.47(2) 1 d D U P B 2
H74C H 0.3105 0.5371 0.7327 0.119 Uiso 0.47(2) 1 calc R U P B 2
H74D H 0.3183 0.4552 0.8313 0.119 Uiso 0.47(2) 1 calc R U P B 2
O80 O 0.9250(7) 0.1027(6) 0.9003(5) 0.139(3) Uani 0.792(10) 1 d D U P C 1
C81 C 0.8370(6) 0.1961(8) 0.8455(5) 0.099(3) Uani 0.792(10) 1 d D . P C 1
H81A H 0.7706 0.1840 0.8445 0.119 Uiso 0.792(10) 1 calc R U P C 1
H81B H 0.8564 0.2175 0.7832 0.119 Uiso 0.792(10) 1 calc R U P C 1
C82 C 0.8162(7) 0.2803(7) 0.8845(7) 0.129(4) Uani 0.792(10) 1 d D U P C 1
H82A H 0.7657 0.2787 0.9319 0.155 Uiso 0.792(10) 1 calc R U P C 1
H82B H 0.7857 0.3521 0.8379 0.155 Uiso 0.792(10) 1 calc R U P C 1
C83 C 0.9312(7) 0.2483(6) 0.9229(7) 0.106(3) Uani 0.792(10) 1 d D U P C 1
H83A H 0.9596 0.2995 0.8873 0.127 Uiso 0.792(10) 1 calc R U P C 1
H83B H 0.9313 0.2459 0.9859 0.127 Uiso 0.792(10) 1 calc R U P C 1
C84 C 0.9984(7) 0.1422(8) 0.9179(10) 0.125(4) Uani 0.792(10) 1 d D U P C 1
H84A H 1.0470 0.1466 0.8692 0.150 Uiso 0.792(10) 1 calc R U P C 1
H84B H 1.0449 0.0940 0.9752 0.150 Uiso 0.792(10) 1 calc R U P C 1
O80' O 0.977(3) 0.126(2) 0.952(2) 0.148(9) Uiso 0.208(10) 1 d D U P C 2
C81' C 0.918(4) 0.171(3) 0.865(3) 0.177(11) Uiso 0.208(10) 1 d D U P C 2
H81C H 0.8791 0.1290 0.8608 0.212 Uiso 0.208(10) 1 calc R U P C 2
H81D H 0.9702 0.1686 0.8184 0.212 Uiso 0.208(10) 1 calc R U P C 2
C82' C 0.839(3) 0.282(3) 0.851(2) 0.100(8) Uiso 0.208(10) 1 d D U P C 2
H82C H 0.7622 0.2932 0.8410 0.120 Uiso 0.208(10) 1 calc R U P C 2
H82D H 0.8543 0.3328 0.7998 0.120 Uiso 0.208(10) 1 calc R U P C 2
C83' C 0.858(3) 0.295(3) 0.940(2) 0.147(18) Uiso 0.208(10) 1 d D . P C 2
H83C H 0.8156 0.2690 0.9868 0.176 Uiso 0.208(10) 1 calc R U P C 2
H83E H 0.8411 0.3695 0.9321 0.176 Uiso 0.208(10) 1 calc R U P C 2
C84' C 0.981(2) 0.221(3) 0.957(2) 0.108(9) Uiso 0.208(10) 1 d D U P C 2
H84E H 1.0227 0.2484 0.9097 0.129 Uiso 0.208(10) 1 calc R U P C 2
H84C H 1.0125 0.2096 1.0166 0.129 Uiso 0.208(10) 1 calc R U P C 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 O50 2.2223(18) . ?
Mo1 Cl2 2.4035(6) . ?
Mo1 Cl1 2.4046(7) . ?
Mo1 Cl3 2.4186(6) . ?
Mo1 P3 2.5130(7) . ?
Mo1 P5 2.5340(7) . ?
N1 C4 1.465(3) . ?
N1 C2 1.467(3) . ?
N1 C6 1.479(3) . ?
C2 P3 1.851(3) . ?
P3 C14 1.812(3) . ?
P3 C8 1.829(3) . ?
C4 P5 1.843(2) . ?
P5 C26 1.818(3) . ?
P5 C20 1.823(3) . ?
C6 P7 1.861(3) . ?
P7 C32 1.831(3) . ?
P7 C38 1.835(3) . ?
C8 C9 1.393(4) . ?
C8 C13 1.396(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.377(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.388(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.375(4) . ?
C16 C17 1.391(6) . ?
C17 C18 1.381(5) . ?
C18 C19 1.386(4) . ?
C20 C25 1.390(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.375(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.388(5) . ?
C26 C31 1.387(4) . ?
C26 C27 1.392(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.383(5) . ?
C29 C30 1.383(5) . ?
C30 C31 1.395(4) . ?
C32 C33 1.384(5) . ?
C32 C37 1.394(5) . ?
C33 C34 1.379(6) . ?
C34 C35 1.374(7) . ?
C35 C36 1.384(6) . ?
C36 C37 1.370(6) . ?
C38 C39 1.385(4) . ?
C38 C43 1.395(4) . ?
C39 C40 1.394(4) . ?
C40 C41 1.373(5) . ?
C41 C42 1.372(6) . ?
C42 C43 1.394(5) . ?
O50 C51 1.458(3) . ?
O50 C54 1.463(3) . ?
C51 C52 1.508(4) . ?
C52 C53 1.518(5) . ?
C53 C54 1.504(4) . ?
O60 C64 1.426(8) . ?
O60 C61 1.433(8) . ?
C61 C62 1.473(9) . ?
C62 C63 1.473(11) . ?
C63 C64 1.506(10) . ?
O60' C64' 1.425(13) . ?
O60' C61' 1.438(13) . ?
C61' C62' 1.475(12) . ?
C62' C63' 1.481(13) . ?
C63' C64' 1.488(13) . ?
O70 C74 1.383(11) . ?
O70 C71 1.389(10) . ?
C71 C72 1.468(10) . ?
C72 C73 1.503(11) . ?
C73 C74 1.510(11) . ?
O70' C74' 1.391(12) . ?
O70' C71' 1.411(11) . ?
C71' C72' 1.494(12) . ?
C72' C73' 1.523(13) . ?
C73' C74' 1.491(12) . ?
O80 C81 1.410(10) . ?
O80 C84 1.430(10) . ?
C81 C82 1.488(10) . ?
C82 C83 1.517(10) . ?
C83 C84 1.466(10) . ?
O80' C81' 1.435(16) . ?
O80' C84' 1.460(18) . ?
C81' C82' 1.482(15) . ?
C82' C83' 1.528(15) . ?
C83' C84' 1.533(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O50 Mo1 Cl2 86.07(5) . . ?
O50 Mo1 Cl1 88.04(6) . . ?
Cl2 Mo1 Cl1 90.13(3) . . ?
O50 Mo1 Cl3 87.82(5) . . ?
Cl2 Mo1 Cl3 171.32(2) . . ?
Cl1 Mo1 Cl3 95.81(3) . . ?
O50 Mo1 P3 173.27(5) . . ?
Cl2 Mo1 P3 100.55(2) . . ?
Cl1 Mo1 P3 93.13(2) . . ?
Cl3 Mo1 P3 85.48(2) . . ?
O50 Mo1 P5 95.82(5) . . ?
Cl2 Mo1 P5 90.49(2) . . ?
Cl1 Mo1 P5 176.13(2) . . ?
Cl3 Mo1 P5 84.01(2) . . ?
P3 Mo1 P5 83.00(2) . . ?
C4 N1 C2 112.4(2) . . ?
C4 N1 C6 107.7(2) . . ?
C2 N1 C6 107.5(2) . . ?
N1 C2 P3 117.63(17) . . ?
C14 P3 C8 104.27(13) . . ?
C14 P3 C2 106.36(13) . . ?
C8 P3 C2 96.80(12) . . ?
C14 P3 Mo1 114.11(9) . . ?
C8 P3 Mo1 117.88(9) . . ?
C2 P3 Mo1 115.37(8) . . ?
N1 C4 P5 111.50(17) . . ?
C26 P5 C20 103.75(13) . . ?
C26 P5 C4 103.39(12) . . ?
C20 P5 C4 101.93(12) . . ?
C26 P5 Mo1 108.03(9) . . ?
C20 P5 Mo1 124.10(9) . . ?
C4 P5 Mo1 113.48(9) . . ?
N1 C6 P7 111.66(18) . . ?
C32 P7 C38 103.11(13) . . ?
C32 P7 C6 98.89(13) . . ?
C38 P7 C6 100.30(13) . . ?
C9 C8 C13 118.9(3) . . ?
C9 C8 P3 120.8(2) . . ?
C13 C8 P3 120.0(2) . . ?
C8 C9 C10 120.2(3) . . ?
C11 C10 C9 120.5(3) . . ?
C10 C11 C12 119.8(3) . . ?
C11 C12 C13 120.3(3) . . ?
C12 C13 C8 120.4(3) . . ?
C15 C14 C19 119.3(3) . . ?
C15 C14 P3 116.7(2) . . ?
C19 C14 P3 123.9(2) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.9(3) . . ?
C18 C17 C16 119.2(3) . . ?
C17 C18 C19 120.8(3) . . ?
C18 C19 C14 119.7(3) . . ?
C25 C20 C21 118.8(3) . . ?
C25 C20 P5 120.0(2) . . ?
C21 C20 P5 121.2(2) . . ?
C22 C21 C20 119.4(3) . . ?
C23 C22 C21 120.9(3) . . ?
C22 C23 C24 120.0(3) . . ?
C23 C24 C25 119.6(3) . . ?
C24 C25 C20 121.3(3) . . ?
C31 C26 C27 119.2(2) . . ?
C31 C26 P5 123.0(2) . . ?
C27 C26 P5 117.7(2) . . ?
C28 C27 C26 120.6(3) . . ?
C29 C28 C27 120.0(3) . . ?
C30 C29 C28 119.8(3) . . ?
C29 C30 C31 120.3(3) . . ?
C26 C31 C30 120.0(3) . . ?
C33 C32 C37 117.8(3) . . ?
C33 C32 P7 117.9(3) . . ?
C37 C32 P7 124.2(2) . . ?
C34 C33 C32 121.1(4) . . ?
C35 C34 C33 120.7(4) . . ?
C34 C35 C36 118.8(4) . . ?
C37 C36 C35 120.7(4) . . ?
C36 C37 C32 120.9(4) . . ?
C39 C38 C43 118.6(3) . . ?
C39 C38 P7 124.8(2) . . ?
C43 C38 P7 116.6(2) . . ?
C38 C39 C40 120.5(3) . . ?
C41 C40 C39 120.4(3) . . ?
C42 C41 C40 119.8(3) . . ?
C41 C42 C43 120.4(3) . . ?
C42 C43 C38 120.2(3) . . ?
C51 O50 C54 109.3(2) . . ?
C51 O50 Mo1 121.52(16) . . ?
C54 O50 Mo1 125.12(16) . . ?
O50 C51 C52 105.5(2) . . ?
C51 C52 C53 102.6(3) . . ?
C54 C53 C52 102.1(2) . . ?
O50 C54 C53 104.2(2) . . ?
C64 O60 C61 107.7(6) . . ?
O60 C61 C62 107.7(5) . . ?
C61 C62 C63 105.5(6) . . ?
C62 C63 C64 102.4(7) . . ?
O60 C64 C63 105.1(6) . . ?
C64' O60' C61' 107.6(10) . . ?
O60' C61' C62' 108.4(8) . . ?
C61' C62' C63' 104.5(9) . . ?
C62' C63' C64' 103.8(10) . . ?
O60' C64' C63' 106.2(10) . . ?
C74 O70 C71 110.5(8) . . ?
O70 C71 C72 109.6(6) . . ?
C71 C72 C73 106.2(6) . . ?
C72 C73 C74 103.9(6) . . ?
O70 C74 C73 109.1(6) . . ?
C74' O70' C71' 109.0(7) . . ?
O70' C71' C72' 108.2(8) . . ?
C71' C72' C73' 101.2(9) . . ?
C74' C73' C72' 103.1(9) . . ?
O70' C74' C73' 108.6(8) . . ?
C81 O80 C84 102.5(8) . . ?
O80 C81 C82 106.8(6) . . ?
C81 C82 C83 101.3(6) . . ?
C84 C83 C82 105.5(6) . . ?
O80 C84 C83 107.5(7) . . ?
C81' O80' C84' 99.0(16) . . ?
O80' C81' C82' 108.1(12) . . ?
C81' C82' C83' 102.7(10) . . ?
C82' C83' C84' 96.5(12) . . ?
O80' C84' C83' 98.4(14) . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1581755'
_audit_update_record             
;
2018-02-20 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H60 Mo N P5, 0.3(C6 H14), 0.2(C4 H8 O)'
_chemical_formula_sum            'C66.60 H65.80 Mo N O0.20 P5'
_chemical_formula_weight         1134.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.2167(3)
_cell_length_b                   18.8351(2)
_cell_length_c                   25.8766(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11315.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7804
_cell_measurement_theta_min      4.5450
_cell_measurement_theta_max      73.6650

_exptl_crystal_description       needles
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             4728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.554
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            23664
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.416
_diffrn_reflns_theta_max         73.910
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             11040
_reflns_number_gt                8652
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+5.6010P] 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         11040
_refine_ls_number_parameters     648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_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 0.67912(2) 0.22902(2) 0.64318(2) 0.01794(6) Uani 1 1 d . . . . .
H1 H 0.7371(15) 0.1839(18) 0.6255(14) 0.029(9) Uiso 1 1 d . . . . .
H2 H 0.6203(18) 0.242(2) 0.6169(17) 0.049(12) Uiso 1 1 d . . . . .
N1 N 0.68944(10) 0.42064(12) 0.63251(10) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.68144(12) 0.39632(14) 0.57964(11) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.707598 0.423935 0.557079 0.029 Uiso 1 1 calc R U . . .
H2B H 0.641517 0.407746 0.569076 0.029 Uiso 1 1 calc R U . . .
P3 P 0.69415(3) 0.29980(3) 0.56699(3) 0.02149(14) Uani 1 1 d . . . . .
C4 C 0.74448(12) 0.40201(14) 0.65520(12) 0.0246(6) Uani 1 1 d . . . . .
H4A H 0.752276 0.435711 0.683715 0.029 Uiso 1 1 calc R U . . .
H4B H 0.774617 0.409512 0.628687 0.029 Uiso 1 1 calc R U . . .
P5 P 0.75295(3) 0.30909(3) 0.68141(3) 0.02052(14) Uani 1 1 d . . . . .
C6 C 0.63997(12) 0.41298(14) 0.66629(12) 0.0251(6) Uani 1 1 d . . . . .
H6A H 0.606760 0.436707 0.649633 0.030 Uiso 1 1 calc R U . . .
H6B H 0.648189 0.438902 0.698743 0.030 Uiso 1 1 calc R U . . .
P7 P 0.61725(3) 0.31853(3) 0.68396(3) 0.02091(14) Uani 1 1 d . . . . .
C8 C 0.64765(13) 0.29806(15) 0.50842(12) 0.0273(6) Uani 1 1 d . . . . .
C9 C 0.59734(14) 0.25874(17) 0.50687(14) 0.0328(7) Uani 1 1 d . . . . .
H9 H 0.589365 0.226011 0.533875 0.039 Uiso 1 1 calc R U . . .
C10 C 0.55806(16) 0.2662(2) 0.46638(15) 0.0423(8) Uani 1 1 d . . . . .
H10 H 0.523865 0.238547 0.465794 0.051 Uiso 1 1 calc R U . . .
C11 C 0.56912(17) 0.3141(2) 0.42716(15) 0.0450(9) Uani 1 1 d . . . . .
H11 H 0.542188 0.320099 0.399872 0.054 Uiso 1 1 calc R U . . .
C12 C 0.61954(18) 0.3534(2) 0.42771(15) 0.0450(8) Uani 1 1 d . . . . .
H12 H 0.627235 0.386207 0.400709 0.054 Uiso 1 1 calc R U . . .
C13 C 0.65903(16) 0.34484(18) 0.46780(14) 0.0382(7) Uani 1 1 d . . . . .
H13 H 0.693975 0.371072 0.467496 0.046 Uiso 1 1 calc R U . . .
C14 C 0.76520(13) 0.29965(15) 0.53409(12) 0.0257(6) Uani 1 1 d . . . . .
C15 C 0.78245(15) 0.23432(16) 0.51384(14) 0.0343(7) Uani 1 1 d . . . . .
H15 H 0.757246 0.194724 0.516269 0.041 Uiso 1 1 calc R U . . .
C16 C 0.83565(15) 0.22610(18) 0.49027(15) 0.0400(8) Uani 1 1 d . . . . .
H16 H 0.846642 0.181190 0.476783 0.048 Uiso 1 1 calc R U . . .
C17 C 0.87289(15) 0.28365(19) 0.48637(15) 0.0423(8) Uani 1 1 d . . . . .
H17 H 0.909687 0.278071 0.470835 0.051 Uiso 1 1 calc R U . . .
C18 C 0.85598(16) 0.34897(19) 0.50525(16) 0.0436(9) Uani 1 1 d . . . . .
H18 H 0.880982 0.388666 0.502127 0.052 Uiso 1 1 calc R U . . .
C19 C 0.80237(14) 0.35698(16) 0.52887(14) 0.0342(7) Uani 1 1 d . . . . .
H19 H 0.791140 0.402235 0.541563 0.041 Uiso 1 1 calc R U . . .
C20 C 0.83087(12) 0.29857(15) 0.66828(12) 0.0259(6) Uani 1 1 d . . . . .
C21 C 0.85248(14) 0.24615(19) 0.63693(16) 0.0389(8) Uani 1 1 d . . . . .
H21 H 0.827310 0.211455 0.622782 0.047 Uiso 1 1 calc R U . . .
C22 C 0.91143(15) 0.2436(2) 0.62569(19) 0.0554(11) Uani 1 1 d . . . . .
H22 H 0.926143 0.207212 0.603930 0.066 Uiso 1 1 calc R U . . .
C23 C 0.94825(14) 0.2939(2) 0.64624(18) 0.0511(10) Uani 1 1 d . . . . .
H23 H 0.988320 0.291716 0.638967 0.061 Uiso 1 1 calc R U . . .
C24 C 0.92686(14) 0.3469(2) 0.67721(15) 0.0407(8) Uani 1 1 d . . . . .
H24 H 0.952049 0.382013 0.690810 0.049 Uiso 1 1 calc R U . . .
C25 C 0.86836(13) 0.34934(17) 0.68864(14) 0.0330(7) Uani 1 1 d . . . . .
H25 H 0.853818 0.385751 0.710445 0.040 Uiso 1 1 calc R U . . .
C26 C 0.75925(11) 0.32667(14) 0.75164(12) 0.0228(6) Uani 1 1 d . . . . .
C27 C 0.78105(12) 0.27210(15) 0.78239(13) 0.0271(6) Uani 1 1 d . . . . .
H27 H 0.793238 0.229156 0.766539 0.033 Uiso 1 1 calc R U . . .
C28 C 0.78530(13) 0.27917(16) 0.83541(13) 0.0299(6) Uani 1 1 d . . . . .
H28 H 0.799844 0.241005 0.855564 0.036 Uiso 1 1 calc R U . . .
C29 C 0.76837(14) 0.34202(17) 0.85948(13) 0.0326(7) Uani 1 1 d . . . . .
H29 H 0.771096 0.347051 0.895925 0.039 Uiso 1 1 calc R U . . .
C30 C 0.74746(14) 0.39705(16) 0.82921(13) 0.0320(7) Uani 1 1 d . . . . .
H30 H 0.736073 0.440304 0.845096 0.038 Uiso 1 1 calc R U . . .
C31 C 0.74298(12) 0.38973(15) 0.77611(13) 0.0275(6) Uani 1 1 d . . . . .
H31 H 0.728647 0.428087 0.756030 0.033 Uiso 1 1 calc R U . . .
C32 C 0.60830(11) 0.33304(15) 0.75415(12) 0.0248(6) Uani 1 1 d . . . . .
C33 C 0.63199(12) 0.28628(16) 0.78978(13) 0.0294(6) Uani 1 1 d . . . . .
H33 H 0.651590 0.245065 0.778005 0.035 Uiso 1 1 calc R U . . .
C34 C 0.62729(15) 0.2992(2) 0.84246(14) 0.0399(8) Uani 1 1 d . . . . .
H34 H 0.643981 0.267136 0.866534 0.048 Uiso 1 1 calc R U . . .
C35 C 0.59833(15) 0.3587(2) 0.85982(14) 0.0438(9) Uani 1 1 d . . . . .
H35 H 0.594737 0.367092 0.895867 0.053 Uiso 1 1 calc R U . . .
C36 C 0.57449(15) 0.40603(19) 0.82490(14) 0.0399(8) Uani 1 1 d . . . . .
H36 H 0.555044 0.447201 0.836963 0.048 Uiso 1 1 calc R U . . .
C37 C 0.57911(13) 0.39316(16) 0.77210(13) 0.0305(6) Uani 1 1 d . . . . .
H37 H 0.562360 0.425330 0.748149 0.037 Uiso 1 1 calc R U . . .
C38 C 0.54058(12) 0.32093(14) 0.66440(12) 0.0250(6) Uani 1 1 d . . . . .
C39 C 0.49636(13) 0.30218(17) 0.69764(14) 0.0315(7) Uani 1 1 d . . . . .
H39 H 0.504857 0.290509 0.732537 0.038 Uiso 1 1 calc R U . . .
C40 C 0.43953(14) 0.3003(2) 0.68037(16) 0.0423(8) Uani 1 1 d . . . . .
H40 H 0.409561 0.287455 0.703556 0.051 Uiso 1 1 calc R U . . .
C41 C 0.42655(14) 0.3170(2) 0.62978(17) 0.0466(9) Uani 1 1 d . . . . .
H41 H 0.387771 0.315644 0.618097 0.056 Uiso 1 1 calc R U . . .
C42 C 0.47038(15) 0.33563(19) 0.59611(15) 0.0407(8) Uani 1 1 d . . . . .
H42 H 0.461701 0.346823 0.561170 0.049 Uiso 1 1 calc R U . . .
C43 C 0.52684(13) 0.33801(17) 0.61329(13) 0.0324(7) Uani 1 1 d . . . . .
H43 H 0.556601 0.351406 0.590062 0.039 Uiso 1 1 calc R U . . .
P51 P 0.67498(3) 0.12946(3) 0.70547(3) 0.02194(14) Uani 1 1 d . . . . .
C52 C 0.67759(13) 0.05846(14) 0.65614(12) 0.0260(6) Uani 1 1 d . . . . .
H52A H 0.716878 0.039544 0.650540 0.031 Uiso 1 1 calc R U . . .
H52B H 0.650261 0.019283 0.663158 0.031 Uiso 1 1 calc R U . . .
P53 P 0.65345(3) 0.11762(3) 0.60389(3) 0.02071(14) Uani 1 1 d . . . . .
C54 C 0.73449(14) 0.10521(14) 0.74980(13) 0.0292(6) Uani 1 1 d . . . . .
C55 C 0.78848(15) 0.09096(17) 0.72847(17) 0.0402(8) Uani 1 1 d . . . . .
H55 H 0.793247 0.090144 0.692017 0.048 Uiso 1 1 calc R U . . .
C56 C 0.83546(17) 0.07790(19) 0.7608(2) 0.0569(12) Uani 1 1 d . . . . .
H56 H 0.871988 0.067230 0.746153 0.068 Uiso 1 1 calc R U . . .
C57 C 0.8292(2) 0.08039(19) 0.8137(2) 0.0636(14) Uani 1 1 d . . . . .
H57 H 0.861445 0.071649 0.835443 0.076 Uiso 1 1 calc R U . . .
C58 C 0.7765(2) 0.0955(2) 0.83516(18) 0.0568(12) Uani 1 1 d . . . . .
H58 H 0.772362 0.097387 0.871661 0.068 Uiso 1 1 calc R U . . .
C59 C 0.72894(18) 0.10809(17) 0.80358(14) 0.0407(8) Uani 1 1 d . . . . .
H59 H 0.692624 0.118677 0.818632 0.049 Uiso 1 1 calc R U . . .
C60 C 0.61170(13) 0.09912(15) 0.74300(13) 0.0296(6) Uani 1 1 d . . . . .
C61 C 0.56180(14) 0.13923(18) 0.74202(16) 0.0397(8) Uani 1 1 d . . . . .
H61 H 0.561355 0.182925 0.723685 0.048 Uiso 1 1 calc R U . . .
C62 C 0.51242(17) 0.1167(2) 0.7673(2) 0.0539(11) Uani 1 1 d . . . . .
H62 H 0.478692 0.145265 0.766539 0.065 Uiso 1 1 calc R U . . .
C63 C 0.51211(19) 0.0528(2) 0.79378(19) 0.0574(11) Uani 1 1 d . . . . .
H63 H 0.478477 0.037587 0.811508 0.069 Uiso 1 1 calc R U . . .
C64 C 0.56136(19) 0.0114(2) 0.79410(17) 0.0535(11) Uani 1 1 d . . . . .
H64 H 0.561189 -0.032913 0.811579 0.064 Uiso 1 1 calc R U . . .
C65 C 0.61100(16) 0.03405(18) 0.76915(15) 0.0390(8) Uani 1 1 d . . . . .
H65 H 0.644608 0.005282 0.769817 0.047 Uiso 1 1 calc R U . . .
C66 C 0.57903(13) 0.08650(15) 0.59326(12) 0.0257(6) Uani 1 1 d . . . . .
C67 C 0.53226(13) 0.13121(16) 0.60139(13) 0.0309(7) Uani 1 1 d . . . . .
H67 H 0.538532 0.178655 0.612517 0.037 Uiso 1 1 calc R U . . .
C68 C 0.47635(14) 0.10703(19) 0.59337(16) 0.0412(8) Uani 1 1 d . . . . .
H68 H 0.444702 0.138142 0.598706 0.049 Uiso 1 1 calc R U . . .
C69 C 0.46670(15) 0.0380(2) 0.57771(15) 0.0445(9) Uani 1 1 d . . . . .
H69 H 0.428526 0.021940 0.571589 0.053 Uiso 1 1 calc R U . . .
C70 C 0.51267(16) -0.00754(19) 0.57095(15) 0.0426(8) Uani 1 1 d . . . . .
H70 H 0.505962 -0.055249 0.560660 0.051 Uiso 1 1 calc R U . . .
C71 C 0.56831(15) 0.01577(17) 0.57904(14) 0.0347(7) Uani 1 1 d . . . . .
H71 H 0.599584 -0.016277 0.574966 0.042 Uiso 1 1 calc R U . . .
C72 C 0.68890(12) 0.08167(13) 0.54555(12) 0.0234(6) Uani 1 1 d . . . . .
C73 C 0.66103(13) 0.07417(16) 0.49841(12) 0.0299(6) Uani 1 1 d . . . . .
H73 H 0.621395 0.086180 0.495772 0.036 Uiso 1 1 calc R U . . .
C74 C 0.69004(16) 0.04938(19) 0.45495(14) 0.0387(7) Uani 1 1 d . . . . .
H74 H 0.670145 0.044296 0.423083 0.046 Uiso 1 1 calc R U . . .
C75 C 0.74804(15) 0.03209(17) 0.45816(13) 0.0358(7) Uani 1 1 d . . . . .
H75 H 0.767859 0.014572 0.428685 0.043 Uiso 1 1 calc R U . . .
C76 C 0.77670(14) 0.04051(15) 0.50443(13) 0.0303(6) Uani 1 1 d . . . . .
H76 H 0.816562 0.029566 0.506664 0.036 Uiso 1 1 calc R U . . .
C77 C 0.74748(13) 0.06495(14) 0.54785(13) 0.0274(6) Uani 1 1 d . . . . .
H77 H 0.767656 0.070365 0.579543 0.033 Uiso 1 1 calc R U . . .


_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 P3 2.4053(7) . ?
Mo1 P53 2.4065(7) . ?
Mo1 P7 2.4533(7) . ?
Mo1 P51 2.4748(7) . ?
Mo1 P5 2.4881(7) . ?
N1 C4 1.449(4) . ?
N1 C6 1.451(4) . ?
N1 C2 1.455(4) . ?
C2 P3 1.871(3) . ?
P3 C14 1.856(3) . ?
P3 C8 1.861(3) . ?
C4 P5 1.887(3) . ?
P5 C20 1.851(3) . ?
P5 C26 1.853(3) . ?
C6 P7 1.911(3) . ?
P7 C32 1.849(3) . ?
P7 C38 1.851(3) . ?
C8 C9 1.384(4) . ?
C8 C13 1.397(5) . ?
C9 C10 1.396(5) . ?
C10 C11 1.382(6) . ?
C11 C12 1.385(6) . ?
C12 C13 1.394(5) . ?
C14 C19 1.389(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.386(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.395(5) . ?
C20 C21 1.373(5) . ?
C20 C25 1.396(4) . ?
C21 C22 1.400(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.374(6) . ?
C24 C25 1.391(5) . ?
C26 C27 1.395(4) . ?
C26 C31 1.398(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.394(5) . ?
C29 C30 1.387(5) . ?
C30 C31 1.385(4) . ?
C32 C33 1.388(4) . ?
C32 C37 1.399(4) . ?
C33 C34 1.389(5) . ?
C34 C35 1.382(6) . ?
C35 C36 1.385(6) . ?
C36 C37 1.392(5) . ?
C38 C39 1.385(4) . ?
C38 C43 1.398(5) . ?
C39 C40 1.394(5) . ?
C40 C41 1.380(6) . ?
C41 C42 1.385(6) . ?
C42 C43 1.385(5) . ?
P51 C52 1.850(3) . ?
P51 C60 1.851(3) . ?
P51 C54 1.853(3) . ?
P51 P53 2.6849(10) . ?
C52 P53 1.839(3) . ?
P53 C66 1.845(3) . ?
P53 C72 1.848(3) . ?
C54 C55 1.396(5) . ?
C54 C59 1.399(5) . ?
C55 C56 1.396(5) . ?
C56 C57 1.379(7) . ?
C57 C58 1.375(8) . ?
C58 C59 1.393(6) . ?
C60 C61 1.383(5) . ?
C60 C65 1.400(5) . ?
C61 C62 1.387(5) . ?
C62 C63 1.384(6) . ?
C63 C64 1.384(6) . ?
C64 C65 1.388(5) . ?
C66 C67 1.390(4) . ?
C66 C71 1.404(4) . ?
C67 C68 1.391(4) . ?
C68 C69 1.379(5) . ?
C69 C70 1.381(6) . ?
C70 C71 1.380(5) . ?
C72 C73 1.388(4) . ?
C72 C77 1.397(4) . ?
C73 C74 1.392(5) . ?
C74 C75 1.388(5) . ?
C75 C76 1.379(5) . ?
C76 C77 1.391(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Mo1 P53 99.96(3) . . ?
P3 Mo1 P7 93.25(2) . . ?
P53 Mo1 P7 129.48(2) . . ?
P3 Mo1 P51 163.63(2) . . ?
P53 Mo1 P51 66.72(2) . . ?
P7 Mo1 P51 102.58(2) . . ?
P3 Mo1 P5 83.68(2) . . ?
P53 Mo1 P5 150.11(2) . . ?
P7 Mo1 P5 79.39(2) . . ?
P51 Mo1 P5 103.12(2) . . ?
C4 N1 C6 115.5(2) . . ?
C4 N1 C2 114.7(2) . . ?
C6 N1 C2 115.7(2) . . ?
N1 C2 P3 116.77(19) . . ?
C14 P3 C8 98.16(14) . . ?
C14 P3 C2 102.82(13) . . ?
C8 P3 C2 93.91(13) . . ?
C14 P3 Mo1 120.26(10) . . ?
C8 P3 Mo1 125.00(10) . . ?
C2 P3 Mo1 111.86(9) . . ?
N1 C4 P5 117.51(18) . . ?
C20 P5 C26 97.00(13) . . ?
C20 P5 C4 97.76(13) . . ?
C26 P5 C4 101.24(13) . . ?
C20 P5 Mo1 122.37(10) . . ?
C26 P5 Mo1 123.55(9) . . ?
C4 P5 Mo1 110.33(9) . . ?
N1 C6 P7 117.09(18) . . ?
C32 P7 C38 99.03(13) . . ?
C32 P7 C6 97.38(13) . . ?
C38 P7 C6 100.21(13) . . ?
C32 P7 Mo1 126.16(10) . . ?
C38 P7 Mo1 117.54(9) . . ?
C6 P7 Mo1 112.03(9) . . ?
C9 C8 C13 118.4(3) . . ?
C9 C8 P3 121.5(2) . . ?
C13 C8 P3 119.5(2) . . ?
C8 C9 C10 121.3(3) . . ?
C11 C10 C9 119.7(3) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 C13 120.1(3) . . ?
C12 C13 C8 120.6(3) . . ?
C19 C14 C15 118.1(3) . . ?
C19 C14 P3 126.5(2) . . ?
C15 C14 P3 115.4(2) . . ?
C16 C15 C14 121.3(3) . . ?
C15 C16 C17 119.9(3) . . ?
C18 C17 C16 119.5(3) . . ?
C17 C18 C19 120.3(3) . . ?
C14 C19 C18 120.9(3) . . ?
C21 C20 C25 119.2(3) . . ?
C21 C20 P5 122.9(2) . . ?
C25 C20 P5 117.8(2) . . ?
C20 C21 C22 120.3(3) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 120.0(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C20 120.4(3) . . ?
C27 C26 C31 117.8(3) . . ?
C27 C26 P5 117.2(2) . . ?
C31 C26 P5 125.1(2) . . ?
C28 C27 C26 121.4(3) . . ?
C27 C28 C29 120.3(3) . . ?
C30 C29 C28 118.8(3) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C26 120.9(3) . . ?
C33 C32 C37 119.0(3) . . ?
C33 C32 P7 120.9(2) . . ?
C37 C32 P7 120.0(2) . . ?
C32 C33 C34 120.6(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.3(3) . . ?
C35 C36 C37 119.8(3) . . ?
C36 C37 C32 120.3(3) . . ?
C39 C38 C43 118.5(3) . . ?
C39 C38 P7 122.5(2) . . ?
C43 C38 P7 118.9(2) . . ?
C38 C39 C40 120.6(3) . . ?
C41 C40 C39 120.4(3) . . ?
C40 C41 C42 119.6(3) . . ?
C41 C42 C43 120.1(4) . . ?
C42 C43 C38 120.8(3) . . ?
C52 P51 C60 99.49(13) . . ?
C52 P51 C54 102.99(14) . . ?
C60 P51 C54 101.01(15) . . ?
C52 P51 Mo1 95.57(9) . . ?
C60 P51 Mo1 127.32(11) . . ?
C54 P51 Mo1 124.13(10) . . ?
C52 P51 P53 43.15(9) . . ?
C60 P51 P53 109.88(11) . . ?
C54 P51 P53 136.42(11) . . ?
Mo1 P51 P53 55.42(2) . . ?
P53 C52 P51 93.40(12) . . ?
C52 P53 C66 101.67(13) . . ?
C52 P53 C72 104.05(13) . . ?
C66 P53 C72 100.30(13) . . ?
C52 P53 Mo1 98.18(9) . . ?
C66 P53 Mo1 124.88(10) . . ?
C72 P53 Mo1 123.67(8) . . ?
C52 P53 P51 43.45(9) . . ?
C66 P53 P51 110.28(10) . . ?
C72 P53 P51 138.35(10) . . ?
Mo1 P53 P51 57.86(2) . . ?
C55 C54 C59 118.9(3) . . ?
C55 C54 P51 118.2(3) . . ?
C59 C54 P51 122.5(3) . . ?
C54 C55 C56 119.9(4) . . ?
C57 C56 C55 120.5(4) . . ?
C58 C57 C56 120.1(4) . . ?
C57 C58 C59 120.3(4) . . ?
C58 C59 C54 120.3(4) . . ?
C61 C60 C65 118.5(3) . . ?
C61 C60 P51 119.1(2) . . ?
C65 C60 P51 122.2(3) . . ?
C60 C61 C62 121.1(3) . . ?
C63 C62 C61 120.2(4) . . ?
C64 C63 C62 119.2(4) . . ?
C63 C64 C65 120.7(4) . . ?
C64 C65 C60 120.2(4) . . ?
C67 C66 C71 118.4(3) . . ?
C67 C66 P53 121.1(2) . . ?
C71 C66 P53 120.4(2) . . ?
C66 C67 C68 120.5(3) . . ?
C69 C68 C67 120.3(3) . . ?
C68 C69 C70 119.8(3) . . ?
C71 C70 C69 120.4(3) . . ?
C70 C71 C66 120.5(3) . . ?
C73 C72 C77 117.9(3) . . ?
C73 C72 P53 123.2(2) . . ?
C77 C72 P53 118.8(2) . . ?
C72 C73 C74 121.2(3) . . ?
C75 C74 C73 120.0(3) . . ?
C76 C75 C74 119.5(3) . . ?
C75 C76 C77 120.3(3) . . ?
C76 C77 C72 121.0(3) . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.068



#===END

####################################################################### 
# 
# 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 1581754'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.
2018-07-23 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         'C64 H58 Mo N3 P5'
_chemical_formula_sum            'C64 H58 Mo N3 P5'
_chemical_formula_weight         1119.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.2089(4)
_cell_length_b                   10.65052(16)
_cell_length_c                   25.2105(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.6516(19)
_cell_angle_gamma                90
_cell_volume                     5249.74(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7873
_cell_measurement_theta_min      4.5020
_cell_measurement_theta_max      73.6260

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.833
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            17062
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.624
_diffrn_reflns_theta_max         74.006
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10121
_reflns_number_gt                8288
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0371P)²+1.2848P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10121
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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 0.25100(2) 0.53308(2) 0.33756(2) 0.01612(6) Uani 1 1 d . . . . .
N1 N 0.15270(11) 0.8177(2) 0.30256(9) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.14473(13) 0.7908(3) 0.35712(10) 0.0227(5) Uani 1 1 d . . . . .
H2A H 0.0979 0.7586 0.3536 0.027 Uiso 1 1 calc R U . . .
H2B H 0.1492 0.8704 0.3780 0.027 Uiso 1 1 calc R U . . .
P3 P 0.20746(3) 0.67421(6) 0.39789(2) 0.01871(13) Uani 1 1 d . . . . .
C4 C 0.22051(13) 0.8557(2) 0.29972(11) 0.0234(5) Uani 1 1 d . . . . .
H4A H 0.2425 0.9021 0.3336 0.028 Uiso 1 1 calc R U . . .
H4B H 0.2162 0.9141 0.2685 0.028 Uiso 1 1 calc R U . . .
P5 P 0.27750(3) 0.72168(6) 0.29137(2) 0.01928(13) Uani 1 1 d . . . . .
C6 C 0.11801(13) 0.7307(3) 0.25988(10) 0.0235(5) Uani 1 1 d . . . . .
H6A H 0.1318 0.7505 0.2258 0.028 Uiso 1 1 calc R U . . .
H6B H 0.0681 0.7453 0.2525 0.028 Uiso 1 1 calc R U . . .
P7 P 0.13523(3) 0.55820(6) 0.27599(2) 0.01842(13) Uani 1 1 d . . . . .
C8 C 0.15716(13) 0.6323(3) 0.44816(10) 0.0238(5) Uani 1 1 d . . . . .
C9 C 0.12193(16) 0.7232(3) 0.46994(12) 0.0329(6) Uani 1 1 d . . . . .
H9A H 0.1238 0.8086 0.4596 0.039 Uiso 1 1 calc R U . . .
C10 C 0.08412(17) 0.6898(3) 0.50660(13) 0.0378(7) Uani 1 1 d . . . . .
H10A H 0.0597 0.7525 0.5206 0.045 Uiso 1 1 calc R U . . .
C11 C 0.08152(16) 0.5659(3) 0.52301(12) 0.0356(7) Uani 1 1 d . . . . .
H11A H 0.0554 0.5436 0.5481 0.043 Uiso 1 1 calc R U . . .
C12 C 0.11712(16) 0.4758(3) 0.50268(11) 0.0326(6) Uani 1 1 d . . . . .
H12A H 0.1161 0.3908 0.5139 0.039 Uiso 1 1 calc R U . . .
C13 C 0.15483(15) 0.5094(3) 0.46538(10) 0.0263(6) Uani 1 1 d . . . . .
H13A H 0.1794 0.4466 0.4516 0.032 Uiso 1 1 calc R U . . .
C14 C 0.27018(13) 0.7734(3) 0.44710(10) 0.0220(5) Uani 1 1 d . . . . .
C15 C 0.26736(15) 0.9037(3) 0.45235(11) 0.0281(6) Uani 1 1 d . . . . .
H15A H 0.2302 0.9493 0.4300 0.034 Uiso 1 1 calc R U . . .
C16 C 0.31834(16) 0.9672(3) 0.48992(13) 0.0356(7) Uani 1 1 d . . . . .
H16A H 0.3155 1.0558 0.4931 0.043 Uiso 1 1 calc R U . . .
C17 C 0.37310(16) 0.9041(3) 0.52281(13) 0.0368(7) Uani 1 1 d . . . . .
H17A H 0.4085 0.9489 0.5476 0.044 Uiso 1 1 calc R U . . .
C18 C 0.37579(15) 0.7746(3) 0.51919(12) 0.0339(7) Uani 1 1 d . . . . .
H18A H 0.4125 0.7295 0.5423 0.041 Uiso 1 1 calc R U . . .
C19 C 0.32476(15) 0.7111(3) 0.48172(11) 0.0279(6) Uani 1 1 d . . . . .
H19A H 0.3272 0.6222 0.4796 0.033 Uiso 1 1 calc R U . . .
C20 C 0.36237(13) 0.7967(2) 0.31544(10) 0.0223(5) Uani 1 1 d . . . . .
C21 C 0.38154(15) 0.8585(3) 0.36589(11) 0.0299(6) Uani 1 1 d . . . . .
H21A H 0.3494 0.8663 0.3875 0.036 Uiso 1 1 calc R U . . .
C22 C 0.44645(15) 0.9085(3) 0.38504(12) 0.0335(6) Uani 1 1 d . . . . .
H22A H 0.4580 0.9520 0.4190 0.040 Uiso 1 1 calc R U . . .
C23 C 0.49445(15) 0.8953(3) 0.35494(13) 0.0381(7) Uani 1 1 d . . . . .
H23A H 0.5393 0.9278 0.3686 0.046 Uiso 1 1 calc R U . . .
C24 C 0.47692(16) 0.8352(4) 0.30537(14) 0.0427(8) Uani 1 1 d . . . . .
H24A H 0.5097 0.8263 0.2845 0.051 Uiso 1 1 calc R U . . .
C25 C 0.41103(15) 0.7868(3) 0.28526(12) 0.0340(7) Uani 1 1 d . . . . .
H25A H 0.3993 0.7465 0.2505 0.041 Uiso 1 1 calc R U . . .
C26 C 0.27086(13) 0.7275(3) 0.21620(10) 0.0233(5) Uani 1 1 d . . . . .
C27 C 0.25821(17) 0.8366(3) 0.18503(13) 0.0359(7) Uani 1 1 d . . . . .
H27A H 0.2535 0.9144 0.2021 0.043 Uiso 1 1 calc R U . . .
C28 C 0.25232(19) 0.8321(4) 0.12849(13) 0.0447(8) Uani 1 1 d . . . . .
H28A H 0.2427 0.9067 0.1073 0.054 Uiso 1 1 calc R U . . .
C29 C 0.26031(16) 0.7205(4) 0.10343(12) 0.0385(7) Uani 1 1 d . . . . .
H29A H 0.2554 0.7177 0.0650 0.046 Uiso 1 1 calc R U . . .
C30 C 0.27528(19) 0.6138(3) 0.13403(12) 0.0416(8) Uani 1 1 d . . . . .
H30A H 0.2829 0.5373 0.1171 0.050 Uiso 1 1 calc R U . . .
C31 C 0.27941(18) 0.6166(3) 0.19025(12) 0.0357(7) Uani 1 1 d . . . . .
H31A H 0.2882 0.5412 0.2109 0.043 Uiso 1 1 calc R U . . .
C32 C 0.05685(13) 0.5202(2) 0.29856(10) 0.0213(5) Uani 1 1 d . . . . .
C33 C -0.00854(14) 0.5586(3) 0.26948(11) 0.0262(6) Uani 1 1 d . . . . .
H33A H -0.0137 0.6072 0.2371 0.031 Uiso 1 1 calc R U . . .
C34 C -0.06572(14) 0.5269(3) 0.28722(12) 0.0298(6) Uani 1 1 d . . . . .
H34A H -0.1097 0.5545 0.2672 0.036 Uiso 1 1 calc R U . . .
C35 C -0.05918(14) 0.4547(3) 0.33417(12) 0.0296(6) Uani 1 1 d . . . . .
H35A H -0.0984 0.4338 0.3466 0.036 Uiso 1 1 calc R U . . .
C36 C 0.00508(16) 0.4133(3) 0.36277(12) 0.0313(6) Uani 1 1 d . . . . .
H36A H 0.0100 0.3621 0.3944 0.038 Uiso 1 1 calc R U . . .
C37 C 0.06240(14) 0.4472(3) 0.34481(11) 0.0247(5) Uani 1 1 d . . . . .
H37A H 0.1063 0.4196 0.3648 0.030 Uiso 1 1 calc R U . . .
C38 C 0.10408(13) 0.4931(3) 0.20529(10) 0.0225(5) Uani 1 1 d . . . . .
C39 C 0.06819(14) 0.3801(3) 0.19727(11) 0.0265(5) Uani 1 1 d . . . . .
H39A H 0.0586 0.3389 0.2279 0.032 Uiso 1 1 calc R U . . .
C40 C 0.04616(14) 0.3264(3) 0.14583(12) 0.0311(6) Uani 1 1 d . . . . .
H40A H 0.0217 0.2493 0.1415 0.037 Uiso 1 1 calc R U . . .
C41 C 0.05985(15) 0.3852(3) 0.10046(11) 0.0316(6) Uani 1 1 d . . . . .
H41A H 0.0452 0.3484 0.0651 0.038 Uiso 1 1 calc R U . . .
C42 C 0.09492(16) 0.4975(3) 0.10749(11) 0.0330(6) Uani 1 1 d . . . . .
H42A H 0.1040 0.5386 0.0766 0.040 Uiso 1 1 calc R U . . .
C43 C 0.11728(15) 0.5516(3) 0.15956(11) 0.0286(6) Uani 1 1 d . . . . .
H43A H 0.1416 0.6287 0.1638 0.034 Uiso 1 1 calc R U . . .
P51 P 0.30055(3) 0.36183(6) 0.29111(3) 0.02010(13) Uani 1 1 d . . . . .
C52 C 0.27361(14) 0.2292(3) 0.32864(11) 0.0257(5) Uani 1 1 d . . . . .
H52A H 0.2329 0.1849 0.3064 0.031 Uiso 1 1 calc R U . . .
H52B H 0.3111 0.1685 0.3427 0.031 Uiso 1 1 calc R U . . .
P53 P 0.25379(3) 0.32408(6) 0.38363(2) 0.01905(13) Uani 1 1 d . . . . .
C54 C 0.39471(14) 0.3502(3) 0.30814(11) 0.0256(5) Uani 1 1 d . . . . .
C55 C 0.43230(15) 0.4601(3) 0.31216(12) 0.0324(6) Uani 1 1 d . . . . .
H55A H 0.4091 0.5384 0.3056 0.039 Uiso 1 1 calc R U . . .
C56 C 0.50408(16) 0.4577(4) 0.32572(14) 0.0450(8) Uani 1 1 d . . . . .
H56A H 0.5292 0.5337 0.3279 0.054 Uiso 1 1 calc R U . . .
C57 C 0.53775(16) 0.3446(4) 0.33577(14) 0.0477(9) Uani 1 1 d . . . . .
H57A H 0.5863 0.3424 0.3465 0.057 Uiso 1 1 calc R U . . .
C58 C 0.50086(18) 0.2346(4) 0.33020(15) 0.0477(9) Uani 1 1 d . . . . .
H58A H 0.5243 0.1565 0.3361 0.057 Uiso 1 1 calc R U . . .
C59 C 0.42974(17) 0.2362(3) 0.31606(13) 0.0366(7) Uani 1 1 d . . . . .
H59A H 0.4050 0.1595 0.3118 0.044 Uiso 1 1 calc R U . . .
C60 C 0.28203(14) 0.2966(3) 0.22048(10) 0.0236(5) Uani 1 1 d . . . . .
C61 C 0.32929(16) 0.3046(3) 0.18871(12) 0.0334(6) Uani 1 1 d . . . . .
H61A H 0.3718 0.3456 0.2031 0.040 Uiso 1 1 calc R U . . .
C62 C 0.31514(18) 0.2534(3) 0.13620(12) 0.0386(7) Uani 1 1 d . . . . .
H62A H 0.3481 0.2587 0.1153 0.046 Uiso 1 1 calc R U . . .
C63 C 0.25348(18) 0.1950(3) 0.11462(12) 0.0376(7) Uani 1 1 d . . . . .
H63A H 0.2441 0.1591 0.0790 0.045 Uiso 1 1 calc R U . . .
C64 C 0.20495(17) 0.1886(3) 0.14490(12) 0.0363(7) Uani 1 1 d . . . . .
H64A H 0.1620 0.1496 0.1299 0.044 Uiso 1 1 calc R U . . .
C65 C 0.21951(15) 0.2396(3) 0.19732(12) 0.0304(6) Uani 1 1 d . . . . .
H65A H 0.1860 0.2355 0.2178 0.036 Uiso 1 1 calc R U . . .
C66 C 0.19212(13) 0.2211(2) 0.40718(10) 0.0212(5) Uani 1 1 d . . . . .
C67 C 0.13534(14) 0.1709(3) 0.36953(11) 0.0271(6) Uani 1 1 d . . . . .
H67A H 0.1299 0.1842 0.3314 0.033 Uiso 1 1 calc R U . . .
C68 C 0.08669(15) 0.1015(3) 0.38733(13) 0.0320(6) Uani 1 1 d . . . . .
H68A H 0.0490 0.0662 0.3611 0.038 Uiso 1 1 calc R U . . .
C69 C 0.09233(15) 0.0833(3) 0.44244(13) 0.0329(6) Uani 1 1 d . . . . .
H69A H 0.0582 0.0380 0.4542 0.039 Uiso 1 1 calc R U . . .
C70 C 0.14831(16) 0.1319(3) 0.48043(12) 0.0318(6) Uani 1 1 d . . . . .
H70A H 0.1531 0.1187 0.5185 0.038 Uiso 1 1 calc R U . . .
C71 C 0.19769(14) 0.2003(3) 0.46279(11) 0.0257(5) Uani 1 1 d . . . . .
H71A H 0.2359 0.2333 0.4892 0.031 Uiso 1 1 calc R U . . .
C72 C 0.32907(14) 0.3083(3) 0.44198(11) 0.0270(6) Uani 1 1 d . . . . .
C73 C 0.33183(17) 0.3827(3) 0.48781(12) 0.0356(7) Uani 1 1 d . . . . .
H73A H 0.2935 0.4329 0.4892 0.043 Uiso 1 1 calc R U . . .
C74 C 0.3896(2) 0.3851(4) 0.53172(15) 0.0534(11) Uani 1 1 d . . . . .
H74A H 0.3908 0.4369 0.5626 0.064 Uiso 1 1 calc R U . . .
C75 C 0.44531(19) 0.3113(5) 0.53000(18) 0.0678(15) Uani 1 1 d . . . . .
H75A H 0.4853 0.3129 0.5595 0.081 Uiso 1 1 calc R U . . .
C76 C 0.44235(18) 0.2357(5) 0.48525(19) 0.0665(14) Uani 1 1 d . . . . .
H76A H 0.4805 0.1842 0.4845 0.080 Uiso 1 1 calc R U . . .
C77 C 0.38510(16) 0.2329(4) 0.44119(14) 0.0448(9) Uani 1 1 d . . . . .
H77A H 0.3841 0.1798 0.4107 0.054 Uiso 1 1 calc R U . . .
N81 N 0.34722(11) 0.5542(2) 0.38673(9) 0.0239(5) Uani 1 1 d . . . . .
N82 N 0.40014(13) 0.5683(3) 0.41228(10) 0.0340(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N81 2.037(2) . ?
Mo1 P5 2.4480(6) . ?
Mo1 P3 2.4543(6) . ?
Mo1 P7 2.4733(6) . ?
Mo1 P53 2.5049(7) . ?
Mo1 P51 2.5088(7) . ?
N1 C4 1.448(3) . ?
N1 C2 1.453(3) . ?
N1 C6 1.458(3) . ?
C2 P3 1.883(3) . ?
P3 C14 1.862(3) . ?
P3 C8 1.868(3) . ?
C4 P5 1.879(3) . ?
P5 C20 1.850(3) . ?
P5 C26 1.867(3) . ?
C6 P7 1.894(3) . ?
P7 C32 1.858(3) . ?
P7 C38 1.867(3) . ?
C8 C13 1.383(4) . ?
C8 C9 1.394(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.374(4) . ?
C12 C13 1.399(4) . ?
C14 C19 1.390(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.384(5) . ?
C18 C19 1.386(4) . ?
C20 C25 1.391(4) . ?
C20 C21 1.397(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.382(4) . ?
C23 C24 1.369(5) . ?
C24 C25 1.398(4) . ?
C26 C31 1.382(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.401(4) . ?
C28 C29 1.374(5) . ?
C29 C30 1.364(5) . ?
C30 C31 1.399(4) . ?
C32 C37 1.382(4) . ?
C32 C33 1.400(4) . ?
C33 C34 1.382(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.388(4) . ?
C36 C37 1.394(4) . ?
C38 C39 1.393(4) . ?
C38 C43 1.394(4) . ?
C39 C40 1.384(4) . ?
C40 C41 1.392(4) . ?
C41 C42 1.378(4) . ?
C42 C43 1.400(4) . ?
P51 C54 1.846(3) . ?
P51 C52 1.857(3) . ?
P51 C60 1.859(3) . ?
C52 P53 1.840(3) . ?
P53 C72 1.837(3) . ?
P53 C66 1.866(3) . ?
C54 C55 1.385(4) . ?
C54 C59 1.395(4) . ?
C55 C56 1.404(4) . ?
C56 C57 1.375(5) . ?
C57 C58 1.377(6) . ?
C58 C59 1.391(5) . ?
C60 C65 1.390(4) . ?
C60 C61 1.396(4) . ?
C61 C62 1.393(4) . ?
C62 C63 1.376(5) . ?
C63 C64 1.388(5) . ?
C64 C65 1.390(4) . ?
C66 C71 1.395(4) . ?
C66 C67 1.398(4) . ?
C67 C68 1.392(4) . ?
C68 C69 1.379(4) . ?
C69 C70 1.384(4) . ?
C70 C71 1.396(4) . ?
C72 C73 1.390(5) . ?
C72 C77 1.393(4) . ?
C73 C74 1.391(4) . ?
C74 C75 1.382(7) . ?
C75 C76 1.375(7) . ?
C76 C77 1.387(5) . ?
N81 N82 1.110(3) . ?

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
N81 Mo1 P5 84.76(7) . . ?
N81 Mo1 P3 89.53(6) . . ?
P5 Mo1 P3 87.03(2) . . ?
N81 Mo1 P7 167.37(7) . . ?
P5 Mo1 P7 84.19(2) . . ?
P3 Mo1 P7 83.81(2) . . ?
N81 Mo1 P53 84.84(7) . . ?
P5 Mo1 P53 165.41(2) . . ?
P3 Mo1 P53 103.09(2) . . ?
P7 Mo1 P53 107.09(2) . . ?
N81 Mo1 P51 86.11(6) . . ?
P5 Mo1 P51 102.32(2) . . ?
P3 Mo1 P51 169.26(2) . . ?
P7 Mo1 P51 102.22(2) . . ?
P53 Mo1 P51 66.77(2) . . ?
C4 N1 C2 115.8(2) . . ?
C4 N1 C6 115.2(2) . . ?
C2 N1 C6 115.2(2) . . ?
N1 C2 P3 115.21(17) . . ?
C14 P3 C8 94.54(11) . . ?
C14 P3 C2 103.91(12) . . ?
C8 P3 C2 96.96(12) . . ?
C14 P3 Mo1 118.04(8) . . ?
C8 P3 Mo1 128.01(9) . . ?
C2 P3 Mo1 111.29(8) . . ?
N1 C4 P5 114.07(18) . . ?
C20 P5 C26 98.12(12) . . ?
C20 P5 C4 100.30(12) . . ?
C26 P5 C4 101.53(12) . . ?
C20 P5 Mo1 119.65(8) . . ?
C26 P5 Mo1 122.81(9) . . ?
C4 P5 Mo1 110.85(8) . . ?
N1 C6 P7 115.47(17) . . ?
C32 P7 C38 95.96(11) . . ?
C32 P7 C6 98.76(12) . . ?
C38 P7 C6 98.96(12) . . ?
C32 P7 Mo1 121.91(8) . . ?
C38 P7 Mo1 126.59(8) . . ?
C6 P7 Mo1 109.44(8) . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 P3 120.4(2) . . ?
C9 C8 P3 121.4(2) . . ?
C10 C9 C8 120.5(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 119.3(3) . . ?
C11 C12 C13 119.9(3) . . ?
C8 C13 C12 121.4(3) . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 P3 116.5(2) . . ?
C15 C14 P3 126.1(2) . . ?
C16 C15 C14 120.5(3) . . ?
C17 C16 C15 121.2(3) . . ?
C16 C17 C18 119.0(3) . . ?
C17 C18 C19 119.8(3) . . ?
C18 C19 C14 122.0(3) . . ?
C25 C20 C21 117.5(3) . . ?
C25 C20 P5 120.8(2) . . ?
C21 C20 P5 121.5(2) . . ?
C22 C21 C20 121.3(3) . . ?
C23 C22 C21 120.3(3) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 C25 120.4(3) . . ?
C20 C25 C24 120.9(3) . . ?
C31 C26 C27 118.3(3) . . ?
C31 C26 P5 117.8(2) . . ?
C27 C26 P5 123.9(2) . . ?
C26 C27 C28 120.2(3) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 119.7(3) . . ?
C29 C30 C31 120.2(3) . . ?
C26 C31 C30 121.1(3) . . ?
C37 C32 C33 118.1(2) . . ?
C37 C32 P7 119.2(2) . . ?
C33 C32 P7 122.7(2) . . ?
C34 C33 C32 121.0(3) . . ?
C33 C34 C35 120.2(3) . . ?
C36 C35 C34 119.6(3) . . ?
C35 C36 C37 119.6(3) . . ?
C32 C37 C36 121.5(3) . . ?
C39 C38 C43 117.8(2) . . ?
C39 C38 P7 119.8(2) . . ?
C43 C38 P7 122.3(2) . . ?
C40 C39 C38 121.7(3) . . ?
C39 C40 C41 120.0(3) . . ?
C42 C41 C40 119.2(3) . . ?
C41 C42 C43 120.7(3) . . ?
C38 C43 C42 120.5(3) . . ?
C54 P51 C52 104.38(13) . . ?
C54 P51 C60 98.26(12) . . ?
C52 P51 C60 100.95(12) . . ?
C54 P51 Mo1 116.74(9) . . ?
C52 P51 Mo1 96.44(8) . . ?
C60 P51 Mo1 135.34(9) . . ?
P53 C52 P51 96.53(13) . . ?
C72 P53 C52 105.02(13) . . ?
C72 P53 C66 100.13(12) . . ?
C52 P53 C66 101.94(12) . . ?
C72 P53 Mo1 111.69(9) . . ?
C52 P53 Mo1 97.04(9) . . ?
C66 P53 Mo1 136.99(8) . . ?
C55 C54 C59 118.4(3) . . ?
C55 C54 P51 118.3(2) . . ?
C59 C54 P51 123.2(2) . . ?
C54 C55 C56 121.1(3) . . ?
C57 C56 C55 119.6(4) . . ?
C56 C57 C58 119.8(3) . . ?
C57 C58 C59 120.9(3) . . ?
C58 C59 C54 120.1(3) . . ?
C65 C60 C61 117.8(3) . . ?
C65 C60 P51 120.5(2) . . ?
C61 C60 P51 121.7(2) . . ?
C62 C61 C60 121.1(3) . . ?
C63 C62 C61 120.0(3) . . ?
C62 C63 C64 120.0(3) . . ?
C63 C64 C65 119.6(3) . . ?
C64 C65 C60 121.4(3) . . ?
C71 C66 C67 117.7(2) . . ?
C71 C66 P53 121.5(2) . . ?
C67 C66 P53 120.57(19) . . ?
C68 C67 C66 120.6(3) . . ?
C69 C68 C67 121.0(3) . . ?
C68 C69 C70 119.3(3) . . ?
C69 C70 C71 120.0(3) . . ?
C66 C71 C70 121.4(3) . . ?
C73 C72 C77 118.6(3) . . ?
C73 C72 P53 117.7(2) . . ?
C77 C72 P53 123.6(3) . . ?
C72 C73 C74 121.4(4) . . ?
C75 C74 C73 119.4(4) . . ?
C76 C75 C74 119.5(3) . . ?
C75 C76 C77 121.6(4) . . ?
C76 C77 C72 119.5(4) . . ?
N82 N81 Mo1 177.7(2) . . ?

_refine_diff_density_max         0.472
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1849359'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_date             2018-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H58 Mo N P5, B C24 F20, C6 H5 F'
_chemical_formula_sum            'C94 H63 B F21 Mo N P5'
_chemical_formula_weight         1867.05
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.1523(4)
_cell_length_b                   40.9129(12)
_cell_length_c                   15.2959(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.818(2)
_cell_angle_gamma                90
_cell_volume                     8220.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7650
_cell_measurement_theta_min      2.4500

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             3780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.748
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.082
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27499
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         27.832
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             16056
_reflns_number_gt                12592
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0263P)²+9.6133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         16056
_refine_ls_number_parameters     1113


_refine_diff_density_max         0.907
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.075
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1119

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C59(H59), C17(H17), C77(H77), C61(H61), C15(H15), C64(H64),
 C18(H18), C63(H63), C25(H25), C16(H16), C58(H58), C71(H71), C13(H13), C73(H73),
  C65(H65), C27(H27), C43(H43), C62(H62), C68(H68), C36(H36), C35(H35),
 C19(H19), C67(H67), C11(H11), C75(H75), C33(H33), C41(H41), C31(H31), C69(H69),
  C9(H9), C34(H34), C74(H74), C55(H55), C37(H37), C115(H115), C42(H42),
 C56(H56), C76(H76), C28(H28), C12(H12), C70(H70), C24(H24), C57(H57), C23(H23),
  C29(H29), C10(H10), C30(H30), C40(H40), C113(H113), C114(H114), C22(H22),
 C39(H39), C112(H112), C111(H111)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;

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 0.75641(2) 0.63832(2) 0.41416(2) 0.01731(7) Uani 1 1 d . . . . .
P7 P 0.93205(6) 0.61296(2) 0.40957(6) 0.02123(19) Uani 1 1 d . . . . .
P53 P 0.59548(6) 0.66332(2) 0.35677(5) 0.01993(19) Uani 1 1 d . . . . .
P3 P 0.67160(7) 0.59012(2) 0.46955(5) 0.02108(19) Uani 1 1 d . . . . .
P51 P 0.78435(6) 0.67494(2) 0.28145(5) 0.02020(19) Uani 1 1 d . . . . .
P5 P 0.80946(7) 0.67903(2) 0.52599(6) 0.0243(2) Uani 1 1 d . . . . .
F92 F 0.44028(16) 0.65445(5) 0.02477(12) 0.0347(5) Uani 1 1 d . . . . .
F98 F 0.38317(15) 0.54739(5) 0.01127(13) 0.0333(5) Uani 1 1 d . . . . .
F88 F 0.63144(16) 0.62046(6) -0.21370(13) 0.0384(6) Uani 1 1 d . . . . .
F82 F 0.58620(17) 0.55225(6) -0.22331(13) 0.0414(6) Uani 1 1 d . . . . .
F83 F 0.72743(19) 0.51185(6) -0.15984(15) 0.0536(7) Uani 1 1 d . . . . .
F101 F 0.2863(2) 0.52810(7) -0.33419(17) 0.0675(8) Uani 1 1 d . . . . .
F104 F 0.44032(17) 0.64879(5) -0.26938(13) 0.0379(5) Uani 1 1 d . . . . .
F91 F 0.56382(19) 0.70451(6) 0.05016(14) 0.0477(6) Uani 1 1 d . . . . .
F95 F 0.12974(16) 0.65034(6) -0.04871(15) 0.0441(6) Uani 1 1 d . . . . .
F86 F 0.53601(15) 0.59020(5) 0.06440(12) 0.0316(5) Uani 1 1 d . . . . .
F94 F 0.30510(16) 0.64891(5) -0.12713(13) 0.0343(5) Uani 1 1 d . . . . .
F97 F 0.21169(16) 0.55100(6) 0.09233(14) 0.0410(6) Uani 1 1 d . . . . .
F85 F 0.67317(17) 0.54769(6) 0.12656(13) 0.0444(6) Uani 1 1 d . . . . .
F96 F 0.08222(16) 0.60226(6) 0.06619(15) 0.0457(6) Uani 1 1 d . . . . .
F103 F 0.33791(19) 0.63709(7) -0.41826(14) 0.0567(7) Uani 1 1 d . . . . .
F84 F 0.77264(18) 0.50802(6) 0.01631(15) 0.0513(7) Uani 1 1 d . . . . .
F100 F 0.38088(18) 0.53967(5) -0.18035(14) 0.0436(6) Uani 1 1 d . . . . .
F90 F 0.72040(19) 0.71497(6) -0.05557(18) 0.0606(8) Uani 1 1 d . . . . .
F89 F 0.75336(17) 0.67166(7) -0.18759(16) 0.0569(7) Uani 1 1 d . . . . .
C26 C 0.7483(3) 0.71749(9) 0.5505(2) 0.0301(8) Uani 1 1 d . . . . .
F102 F 0.2589(2) 0.57688(8) -0.45494(14) 0.0666(9) Uani 1 1 d . . . . .
C4 C 0.7349(2) 0.64465(8) 0.5405(2) 0.0227(8) Uani 1 1 d . . . . .
C14 C 0.7497(3) 0.55546(8) 0.5086(2) 0.0244(8) Uani 1 1 d . . . . .
C21 C 0.9832(3) 0.70724(11) 0.6046(3) 0.0494(12) Uani 1 1 d . . . . .
H21 H 0.972901 0.723783 0.561464 0.059 Uiso 1 1 calc R . . . .
C52 C 0.6470(2) 0.68356(10) 0.2613(2) 0.0292(8) Uani 1 1 d . . . . .
H52A H 0.632801 0.707322 0.260891 0.035 Uiso 1 1 calc R . . . .
H52B H 0.620130 0.673750 0.205662 0.035 Uiso 1 1 calc R . . . .
C59 C 0.8962(3) 0.67848(9) 0.1281(2) 0.0279(8) Uani 1 1 d . . . . .
H59 H 0.930386 0.696641 0.154673 0.033 Uiso 1 1 calc R . . . .
C87 C 0.5272(3) 0.63451(8) -0.0975(2) 0.0222(7) Uani 1 1 d . . . . .
N1 N 0.6810(2) 0.63032(8) 0.60306(18) 0.0294(7) Uani 1 1 d D . . . .
C6 C 0.9815(3) 0.59276(10) 0.5101(2) 0.0313(9) Uani 1 1 d . . . . .
H6A H 0.971744 0.607078 0.560368 0.047 Uiso 1 1 calc GR . . . .
H6B H 1.054223 0.588235 0.505644 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.944892 0.572184 0.517958 0.047 Uiso 1 1 calc GR . . . .
C93 C 0.3570(3) 0.59890(9) -0.0599(2) 0.0221(7) Uani 1 1 d . . . . .
C92 C 0.5167(3) 0.65713(9) -0.0309(2) 0.0266(8) Uani 1 1 d . . . . .
C32 C 0.9600(3) 0.58223(8) 0.3270(2) 0.0224(7) Uani 1 1 d . . . . .
C17 C 0.8769(3) 0.50388(10) 0.5594(3) 0.0418(10) Uani 1 1 d . . . . .
H17 H 0.921172 0.486453 0.576715 0.050 Uiso 1 1 calc R . . . .
C38 C 1.0366(2) 0.64132(9) 0.3907(2) 0.0253(8) Uani 1 1 d . . . . .
C83 C 0.6767(3) 0.53039(10) -0.1043(3) 0.0350(9) Uani 1 1 d . . . . .
C77 C 0.4636(3) 0.63467(11) 0.2264(2) 0.0409(11) Uani 1 1 d . . . . .
H77 H 0.510541 0.641731 0.185124 0.049 Uiso 1 1 calc R . . . .
C2 C 0.6126(3) 0.60453(9) 0.5706(2) 0.0274(8) Uani 1 1 d . . . . .
H2A H 0.543305 0.613171 0.557156 0.033 Uiso 1 1 calc R . . . .
H2B H 0.608749 0.586629 0.613843 0.033 Uiso 1 1 calc R . . . .
C61 C 0.8055(3) 0.74196(9) 0.2451(2) 0.0274(8) Uani 1 1 d . . . . .
H61 H 0.749461 0.739141 0.204142 0.033 Uiso 1 1 calc R . . . .
C15 C 0.7775(3) 0.55052(10) 0.5973(2) 0.0360(9) Uani 1 1 d . . . . .
H15 H 0.754123 0.565005 0.640548 0.043 Uiso 1 1 calc R . . . .
C64 C 0.9720(3) 0.75019(10) 0.3600(2) 0.0353(9) Uani 1 1 d . . . . .
H64 H 1.030736 0.752943 0.397992 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8501(3) 0.50867(10) 0.4721(3) 0.0375(10) Uani 1 1 d . . . . .
H18 H 0.875874 0.494550 0.429084 0.045 Uiso 1 1 calc R . . . .
C8 C 0.5687(3) 0.56651(9) 0.4146(2) 0.0259(8) Uani 1 1 d . . . . .
C94 C 0.2855(3) 0.62366(9) -0.0727(2) 0.0270(8) Uani 1 1 d . . . . .
C63 C 0.9312(3) 0.77649(10) 0.3147(2) 0.0376(10) Uani 1 1 d . . . . .
H63 H 0.960416 0.797554 0.323402 0.045 Uiso 1 1 calc R . . . .
C25 C 0.9331(3) 0.65721(11) 0.6703(2) 0.0400(10) Uani 1 1 d . . . . .
H25 H 0.888166 0.639073 0.672371 0.048 Uiso 1 1 calc R . . . .
C16 C 0.8395(3) 0.52434(11) 0.6213(3) 0.0424(10) Uani 1 1 d . . . . .
H16 H 0.856355 0.520459 0.681535 0.051 Uiso 1 1 calc R . . . .
C58 C 0.9200(3) 0.66869(10) 0.0449(2) 0.0351(9) Uani 1 1 d . . . . .
H58 H 0.969331 0.680479 0.014324 0.042 Uiso 1 1 calc R . . . .
C72 C 0.4832(2) 0.64075(9) 0.3141(2) 0.0223(7) Uani 1 1 d . . . . .
C71 C 0.5172(3) 0.69355(10) 0.5024(2) 0.0348(9) Uani 1 1 d . . . . .
H71 H 0.550308 0.676500 0.534897 0.042 Uiso 1 1 calc R . . . .
C13 C 0.5623(3) 0.56329(10) 0.3244(2) 0.0348(9) Uani 1 1 d . . . . .
H13 H 0.607818 0.575078 0.289736 0.042 Uiso 1 1 calc R . . . .
C73 C 0.4137(3) 0.62988(9) 0.3728(2) 0.0283(8) Uani 1 1 d . . . . .
H73 H 0.425771 0.634061 0.433547 0.034 Uiso 1 1 calc R . . . .
C65 C 0.9273(3) 0.71965(9) 0.3502(2) 0.0276(8) Uani 1 1 d . . . . .
H65 H 0.954134 0.701647 0.383052 0.033 Uiso 1 1 calc R . . . .
C96 C 0.1692(3) 0.60101(10) 0.0246(2) 0.0303(9) Uani 1 1 d . . . . .
C98 C 0.3251(3) 0.57436(9) -0.0051(2) 0.0250(8) Uani 1 1 d . . . . .
C27 C 0.7232(3) 0.74001(9) 0.4848(2) 0.0331(9) Uani 1 1 d . . . . .
H27 H 0.736651 0.734860 0.425893 0.040 Uiso 1 1 calc R . . . .
C66 C 0.5278(3) 0.69545(9) 0.4128(2) 0.0271(8) Uani 1 1 d . . . . .
C100 C 0.3746(3) 0.56465(10) -0.2385(2) 0.0328(9) Uani 1 1 d . . . . .
C85 C 0.6500(3) 0.54839(10) 0.0397(2) 0.0307(9) Uani 1 1 d . . . . .
C101 C 0.3247(3) 0.55813(11) -0.3176(3) 0.0419(10) Uani 1 1 d . . . . .
C104 C 0.4038(3) 0.61811(10) -0.2803(2) 0.0297(9) Uani 1 1 d . . . . .
C43 C 1.0602(3) 0.64931(9) 0.3052(3) 0.0350(9) Uani 1 1 d . . . . .
H43 H 1.023121 0.639600 0.257052 0.042 Uiso 1 1 calc R . . . .
C62 C 0.8487(3) 0.77268(9) 0.2568(2) 0.0329(9) Uani 1 1 d . . . . .
H62 H 0.821443 0.790928 0.225190 0.039 Uiso 1 1 calc R . . . .
C60 C 0.8434(3) 0.71522(8) 0.2925(2) 0.0220(7) Uani 1 1 d . . . . .
C68 C 0.4210(3) 0.74328(11) 0.4100(3) 0.0494(12) Uani 1 1 d . . . . .
H68 H 0.388790 0.760686 0.378282 0.059 Uiso 1 1 calc R . . . .
B80 B 0.4632(3) 0.60016(10) -0.1143(2) 0.0230(9) Uani 1 1 d . . . . .
C54 C 0.8228(2) 0.66198(9) 0.1728(2) 0.0229(7) Uani 1 1 d . . . . .
C36 C 0.9128(3) 0.54762(11) 0.2047(3) 0.0456(11) Uani 1 1 d . . . . .
H36 H 0.861950 0.539662 0.163848 0.055 Uiso 1 1 calc R . . . .
C35 C 1.0111(3) 0.53609(11) 0.2023(3) 0.0405(10) Uani 1 1 d . . . . .
H35 H 1.028202 0.520246 0.160071 0.049 Uiso 1 1 calc R . . . .
C19 C 0.7860(3) 0.53396(9) 0.4474(2) 0.0289(8) Uani 1 1 d . . . . .
H19 H 0.766335 0.536753 0.387273 0.035 Uiso 1 1 calc R . . . .
C67 C 0.4774(3) 0.72047(10) 0.3669(3) 0.0388(10) Uani 1 1 d . . . . .
H67 H 0.481850 0.721868 0.305211 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4226(3) 0.52592(11) 0.3344(3) 0.0493(12) Uani 1 1 d . . . . .
H11 H 0.372909 0.511977 0.306815 0.059 Uiso 1 1 calc R . . . .
C75 C 0.3079(3) 0.60753(11) 0.2564(3) 0.0424(11) Uani 1 1 d . . . . .
H75 H 0.247926 0.596312 0.236378 0.051 Uiso 1 1 calc R . . . .
C33 C 1.0590(3) 0.57026(9) 0.3231(2) 0.0283(8) Uani 1 1 d . . . . .
H33 H 1.110292 0.577924 0.364000 0.034 Uiso 1 1 calc R . . . .
C97 C 0.2351(3) 0.57528(9) 0.0375(2) 0.0288(8) Uani 1 1 d . . . . .
C41 C 1.1916(3) 0.68596(11) 0.3592(4) 0.0546(13) Uani 1 1 d . . . . .
H41 H 1.244185 0.701114 0.348263 0.066 Uiso 1 1 calc R . . . .
C95 C 0.1942(3) 0.62525(9) -0.0327(2) 0.0300(8) Uani 1 1 d . . . . .
C88 C 0.6106(3) 0.64119(10) -0.1471(2) 0.0303(9) Uani 1 1 d . . . . .
C31 C 0.7261(4) 0.72567(11) 0.6362(3) 0.0489(12) Uani 1 1 d . . . . .
H31 H 0.742527 0.710786 0.682388 0.059 Uiso 1 1 calc R . . . .
C86 C 0.5789(3) 0.57013(9) 0.0059(2) 0.0272(8) Uani 1 1 d . . . . .
C99 C 0.4175(3) 0.59477(10) -0.2161(2) 0.0279(8) Uani 1 1 d . . . . .
C69 C 0.4115(3) 0.74085(11) 0.4990(3) 0.0516(12) Uani 1 1 d . . . . .
H69 H 0.371691 0.756368 0.528396 0.062 Uiso 1 1 calc R . . . .
C89 C 0.6747(3) 0.66726(11) -0.1354(3) 0.0371(10) Uani 1 1 d . . . . .
C84 C 0.6996(3) 0.52846(10) -0.0161(3) 0.0361(9) Uani 1 1 d . . . . .
C9 C 0.5010(3) 0.54936(10) 0.4639(3) 0.0359(9) Uani 1 1 d . . . . .
H9 H 0.504796 0.551388 0.525862 0.043 Uiso 1 1 calc R . . . .
C34 C 1.0839(3) 0.54769(9) 0.2615(2) 0.0318(9) Uani 1 1 d . . . . .
H34 H 1.152033 0.540063 0.259766 0.038 Uiso 1 1 calc R . . . .
C74 C 0.3268(3) 0.61302(11) 0.3444(2) 0.0363(10) Uani 1 1 d . . . . .
H74 H 0.280638 0.605291 0.385557 0.044 Uiso 1 1 calc R . . . .
C55 C 0.7757(3) 0.63479(10) 0.1333(2) 0.0345(9) Uani 1 1 d . . . . .
H55 H 0.726556 0.622815 0.163619 0.041 Uiso 1 1 calc R . . . .
C82 C 0.6024(3) 0.55193(9) -0.1348(2) 0.0299(8) Uani 1 1 d . . . . .
C37 C 0.8875(3) 0.57075(10) 0.2663(2) 0.0320(9) Uani 1 1 d . . . . .
H37 H 0.819721 0.578757 0.266648 0.038 Uiso 1 1 calc R . . . .
C115 C 0.9515(4) 0.55709(13) 0.9164(3) 0.0616(14) Uani 1 1 d . . . . .
H115 H 0.910193 0.557051 0.965645 0.074 Uiso 1 1 calc R . . . .
C42 C 1.1375(3) 0.67133(11) 0.2902(3) 0.0500(12) Uani 1 1 d . . . . .
H42 H 1.153438 0.676403 0.231847 0.060 Uiso 1 1 calc R . . . .
C56 C 0.8004(3) 0.62521(10) 0.0503(2) 0.0395(10) Uani 1 1 d . . . . .
H56 H 0.767205 0.606879 0.023620 0.047 Uiso 1 1 calc R . . . .
C103 C 0.3505(3) 0.61280(12) -0.3601(2) 0.0383(10) Uani 1 1 d . . . . .
C76 C 0.3757(3) 0.61831(12) 0.1980(3) 0.0518(13) Uani 1 1 d . . . . .
H76 H 0.362468 0.614557 0.137185 0.062 Uiso 1 1 calc R . . . .
C28 C 0.6792(4) 0.76967(10) 0.5033(3) 0.0471(11) Uani 1 1 d . . . . .
H28 H 0.663260 0.784808 0.457549 0.057 Uiso 1 1 calc R . . . .
C12 C 0.4897(3) 0.54290(11) 0.2843(3) 0.0475(12) Uani 1 1 d . . . . .
H12 H 0.485991 0.540599 0.222401 0.057 Uiso 1 1 calc R . . . .
C70 C 0.4591(3) 0.71614(12) 0.5450(3) 0.0491(12) Uani 1 1 d . . . . .
H70 H 0.452222 0.714464 0.606381 0.059 Uiso 1 1 calc R . . . .
C24 C 1.0148(4) 0.65975(14) 0.7317(3) 0.0623(14) Uani 1 1 d . . . . .
H24 H 1.025322 0.643532 0.775628 0.075 Uiso 1 1 calc R . . . .
C81 C 0.5483(3) 0.57239(9) -0.0823(2) 0.0245(8) Uani 1 1 d . . . . .
C57 C 0.8725(3) 0.64195(10) 0.0061(2) 0.0371(10) Uani 1 1 d . . . . .
H57 H 0.889516 0.635161 -0.050749 0.044 Uiso 1 1 calc R . . . .
C23 C 1.0800(4) 0.68598(15) 0.7279(3) 0.0731(17) Uani 1 1 d . . . . .
H23 H 1.136325 0.687744 0.768945 0.088 Uiso 1 1 calc R . . . .
C29 C 0.6585(4) 0.77722(12) 0.5881(3) 0.0627(15) Uani 1 1 d . . . . .
H29 H 0.628898 0.797715 0.601267 0.075 Uiso 1 1 calc R . . . .
C10 C 0.4276(3) 0.52919(10) 0.4235(3) 0.0438(11) Uani 1 1 d . . . . .
H10 H 0.380995 0.517709 0.457812 0.053 Uiso 1 1 calc R . . . .
C30 C 0.6808(4) 0.75492(12) 0.6543(3) 0.0631(15) Uani 1 1 d . . . . .
H30 H 0.664631 0.759906 0.712712 0.076 Uiso 1 1 calc R . . . .
C40 C 1.1694(3) 0.67863(11) 0.4435(3) 0.0495(12) Uani 1 1 d . . . . .
H40 H 1.206008 0.688977 0.490891 0.059 Uiso 1 1 calc R . . . .
C90 C 0.6598(3) 0.68875(10) -0.0691(3) 0.0392(10) Uani 1 1 d . . . . .
C20 C 0.9169(3) 0.68088(10) 0.6064(2) 0.0307(9) Uani 1 1 d . . . . .
C113 C 1.1029(4) 0.54269(14) 0.8459(4) 0.0647(14) Uani 1 1 d . . . . .
H113 H 1.167779 0.532415 0.848439 0.078 Uiso 1 1 calc R . . . .
C114 C 1.0442(4) 0.54187(12) 0.9178(3) 0.0567(13) Uani 1 1 d . . . . .
H114 H 1.068193 0.530589 0.969072 0.068 Uiso 1 1 calc R . . . .
C22 C 1.0640(4) 0.70947(14) 0.6653(3) 0.0711(16) Uani 1 1 d . . . . .
H22 H 1.109063 0.727578 0.663605 0.085 Uiso 1 1 calc R . . . .
C102 C 0.3109(3) 0.58229(13) -0.3782(2) 0.0436(11) Uani 1 1 d . . . . .
C91 C 0.5800(3) 0.68366(9) -0.0157(2) 0.0327(9) Uani 1 1 d . . . . .
C39 C 1.0935(3) 0.65609(10) 0.4600(3) 0.0371(9) Uani 1 1 d . . . . .
H39 H 1.080004 0.650653 0.518725 0.045 Uiso 1 1 calc R . . . .
C110 C 0.9218(4) 0.57253(13) 0.8390(5) 0.0698(17) Uani 1 1 d . . . . .
C112 C 1.0683(5) 0.55839(15) 0.7698(4) 0.0848(19) Uani 1 1 d . . . . .
H112 H 1.108677 0.558685 0.719915 0.102 Uiso 1 1 calc R . . . .
C111 C 0.9777(6) 0.57305(15) 0.7674(4) 0.0808(19) Uani 1 1 d . . . . .
H111 H 0.952674 0.583798 0.715691 0.097 Uiso 1 1 calc R . . . .
F110 F 0.8323(3) 0.58815(12) 0.8329(3) 0.1403(17) Uani 1 1 d . . . . .
H1 H 0.675(3) 0.6405(8) 0.6554(15) 0.034(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 P7 2.5366(9) . ?
Mo1 P53 2.4727(9) . ?
Mo1 P3 2.4378(9) . ?
Mo1 P51 2.5640(9) . ?
Mo1 P5 2.4637(9) . ?
Mo1 C4 1.984(3) . ?
P7 C6 1.836(3) . ?
P7 C32 1.832(3) . ?
P7 C38 1.834(4) . ?
P53 C52 1.837(3) . ?
P53 C72 1.834(3) . ?
P53 C66 1.825(4) . ?
P3 C14 1.834(4) . ?
P3 C2 1.859(3) . ?
P3 C8 1.833(4) . ?
P51 C52 1.851(3) . ?
P51 C60 1.826(3) . ?
P51 C54 1.839(3) . ?
P5 C26 1.815(4) . ?
P5 C4 1.735(4) . ?
P5 C20 1.829(4) . ?
F92 C92 1.354(4) . ?
F98 C98 1.358(4) . ?
F88 C88 1.364(4) . ?
F82 C82 1.360(4) . ?
F83 C83 1.342(4) . ?
F101 C101 1.348(5) . ?
F104 C104 1.352(4) . ?
F91 C91 1.345(4) . ?
F95 C95 1.346(4) . ?
F86 C86 1.358(4) . ?
F94 C94 1.360(4) . ?
F97 C97 1.346(4) . ?
F85 C85 1.348(4) . ?
F96 C96 1.338(4) . ?
F103 C103 1.339(5) . ?
F84 C84 1.350(4) . ?
F100 C100 1.355(4) . ?
F90 C90 1.346(4) . ?
F89 C89 1.350(4) . ?
C26 C27 1.392(5) . ?
C26 C31 1.397(5) . ?
F102 C102 1.348(4) . ?
C4 N1 1.352(4) . ?
C14 C15 1.403(5) . ?
C14 C19 1.387(5) . ?
C21 C20 1.388(5) . ?
C21 C22 1.380(6) . ?
C59 C58 1.384(5) . ?
C59 C54 1.386(5) . ?
C87 C92 1.388(5) . ?
C87 B80 1.652(5) . ?
C87 C88 1.390(5) . ?
N1 C2 1.458(5) . ?
C93 C94 1.390(5) . ?
C93 C98 1.387(5) . ?
C93 B80 1.661(5) . ?
C92 C91 1.381(5) . ?
C32 C33 1.395(5) . ?
C32 C37 1.381(5) . ?
C17 C18 1.378(5) . ?
C17 C16 1.373(6) . ?
C38 C43 1.398(5) . ?
C38 C39 1.404(5) . ?
C83 C84 1.370(5) . ?
C83 C82 1.380(5) . ?
C77 C72 1.375(5) . ?
C77 C76 1.388(5) . ?
C61 C62 1.387(5) . ?
C61 C60 1.391(5) . ?
C15 C16 1.385(5) . ?
C64 C63 1.375(5) . ?
C64 C65 1.386(5) . ?
C18 C19 1.376(5) . ?
C8 C13 1.385(5) . ?
C8 C9 1.385(5) . ?
C94 C95 1.376(5) . ?
C63 C62 1.376(5) . ?
C25 C24 1.395(5) . ?
C25 C20 1.385(5) . ?
C58 C57 1.379(5) . ?
C72 C73 1.386(5) . ?
C71 C66 1.385(5) . ?
C71 C70 1.383(5) . ?
C13 C12 1.388(5) . ?
C73 C74 1.386(5) . ?
C65 C60 1.391(5) . ?
C96 C97 1.371(5) . ?
C96 C95 1.373(5) . ?
C98 C97 1.380(5) . ?
C27 C28 1.380(5) . ?
C66 C67 1.391(5) . ?
C100 C101 1.374(5) . ?
C100 C99 1.391(5) . ?
C85 C86 1.374(5) . ?
C85 C84 1.368(5) . ?
C101 C102 1.361(6) . ?
C104 C99 1.375(5) . ?
C104 C103 1.394(5) . ?
C43 C42 1.385(5) . ?
C68 C67 1.380(5) . ?
C68 C69 1.376(6) . ?
B80 C99 1.656(5) . ?
B80 C81 1.652(5) . ?
C54 C55 1.396(5) . ?
C36 C35 1.379(5) . ?
C36 C37 1.387(5) . ?
C35 C34 1.370(5) . ?
C11 C12 1.384(6) . ?
C11 C10 1.369(6) . ?
C75 C74 1.375(5) . ?
C75 C76 1.367(5) . ?
C33 C34 1.371(5) . ?
C41 C42 1.380(6) . ?
C41 C40 1.368(6) . ?
C88 C89 1.366(5) . ?
C31 C30 1.371(6) . ?
C86 C81 1.392(5) . ?
C69 C70 1.366(6) . ?
C89 C90 1.363(6) . ?
C9 C10 1.392(5) . ?
C55 C56 1.382(5) . ?
C82 C81 1.382(5) . ?
C115 C114 1.367(7) . ?
C115 C110 1.382(7) . ?
C56 C57 1.375(5) . ?
C103 C102 1.376(6) . ?
C28 C29 1.374(6) . ?
C24 C23 1.377(7) . ?
C23 C22 1.365(7) . ?
C29 C30 1.384(6) . ?
C40 C39 1.391(5) . ?
C90 C91 1.377(5) . ?
C113 C114 1.376(7) . ?
C113 C112 1.387(8) . ?
C110 C111 1.348(8) . ?
C110 F110 1.339(6) . ?
C112 C111 1.333(8) . ?

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
P7 Mo1 P51 92.92(3) . . ?
P53 Mo1 P7 157.56(3) . . ?
P53 Mo1 P51 68.33(3) . . ?
P3 Mo1 P7 96.41(3) . . ?
P3 Mo1 P53 93.42(3) . . ?
P3 Mo1 P51 146.48(3) . . ?
P3 Mo1 P5 115.11(3) . . ?
P5 Mo1 P7 93.93(3) . . ?
P5 Mo1 P53 100.08(3) . . ?
P5 Mo1 P51 96.19(3) . . ?
C4 Mo1 P7 104.73(10) . . ?
C4 Mo1 P53 97.52(10) . . ?
C4 Mo1 P3 71.17(10) . . ?
C4 Mo1 P51 136.70(10) . . ?
C4 Mo1 P5 44.32(10) . . ?
C6 P7 Mo1 116.51(12) . . ?
C32 P7 Mo1 120.92(11) . . ?
C32 P7 C6 101.15(17) . . ?
C32 P7 C38 98.51(16) . . ?
C38 P7 Mo1 115.90(11) . . ?
C38 P7 C6 100.34(16) . . ?
C52 P53 Mo1 97.23(11) . . ?
C72 P53 Mo1 125.31(12) . . ?
C72 P53 C52 105.42(15) . . ?
C66 P53 Mo1 124.04(11) . . ?
C66 P53 C52 104.86(17) . . ?
C66 P53 C72 97.32(16) . . ?
C14 P3 Mo1 118.72(11) . . ?
C14 P3 C2 102.95(16) . . ?
C2 P3 Mo1 104.44(12) . . ?
C8 P3 Mo1 127.39(12) . . ?
C8 P3 C14 97.50(16) . . ?
C8 P3 C2 102.68(16) . . ?
C52 P51 Mo1 93.82(11) . . ?
C60 P51 Mo1 122.06(11) . . ?
C60 P51 C52 104.50(17) . . ?
C60 P51 C54 102.09(15) . . ?
C54 P51 Mo1 127.12(12) . . ?
C54 P51 C52 102.34(16) . . ?
C26 P5 Mo1 128.05(12) . . ?
C26 P5 C20 99.27(17) . . ?
C4 P5 Mo1 53.00(11) . . ?
C4 P5 C26 114.66(17) . . ?
C4 P5 C20 111.76(17) . . ?
C20 P5 Mo1 132.68(13) . . ?
C27 C26 P5 121.1(3) . . ?
C27 C26 C31 117.8(4) . . ?
C31 C26 P5 121.1(3) . . ?
P5 C4 Mo1 82.68(14) . . ?
N1 C4 Mo1 137.5(3) . . ?
N1 C4 P5 139.6(3) . . ?
C15 C14 P3 122.8(3) . . ?
C19 C14 P3 118.5(3) . . ?
C19 C14 C15 118.6(3) . . ?
C22 C21 C20 120.1(4) . . ?
P53 C52 P51 100.18(17) . . ?
C58 C59 C54 120.5(3) . . ?
C92 C87 B80 127.8(3) . . ?
C92 C87 C88 112.3(3) . . ?
C88 C87 B80 119.5(3) . . ?
C4 N1 C2 114.1(3) . . ?
C94 C93 B80 119.2(3) . . ?
C98 C93 C94 112.9(3) . . ?
C98 C93 B80 127.8(3) . . ?
F92 C92 C87 120.8(3) . . ?
F92 C92 C91 114.7(3) . . ?
C91 C92 C87 124.5(3) . . ?
C33 C32 P7 119.3(3) . . ?
C37 C32 P7 122.8(3) . . ?
C37 C32 C33 117.8(3) . . ?
C16 C17 C18 119.9(4) . . ?
C43 C38 P7 119.9(3) . . ?
C43 C38 C39 118.2(3) . . ?
C39 C38 P7 121.9(3) . . ?
F83 C83 C84 119.9(3) . . ?
F83 C83 C82 120.8(3) . . ?
C84 C83 C82 119.2(3) . . ?
C72 C77 C76 120.4(3) . . ?
N1 C2 P3 103.7(2) . . ?
C62 C61 C60 120.7(3) . . ?
C16 C15 C14 119.3(4) . . ?
C63 C64 C65 119.9(4) . . ?
C19 C18 C17 119.8(4) . . ?
C13 C8 P3 121.0(3) . . ?
C13 C8 C9 119.0(3) . . ?
C9 C8 P3 119.8(3) . . ?
F94 C94 C93 119.5(3) . . ?
F94 C94 C95 115.6(3) . . ?
C95 C94 C93 124.9(3) . . ?
C64 C63 C62 120.8(4) . . ?
C20 C25 C24 120.6(4) . . ?
C17 C16 C15 121.0(4) . . ?
C57 C58 C59 120.4(4) . . ?
C77 C72 P53 123.2(3) . . ?
C77 C72 C73 118.4(3) . . ?
C73 C72 P53 118.4(2) . . ?
C70 C71 C66 120.9(4) . . ?
C8 C13 C12 120.3(4) . . ?
C74 C73 C72 121.1(3) . . ?
C64 C65 C60 120.4(3) . . ?
F96 C96 C97 120.6(3) . . ?
F96 C96 C95 120.8(3) . . ?
C97 C96 C95 118.5(3) . . ?
F98 C98 C93 121.1(3) . . ?
F98 C98 C97 115.0(3) . . ?
C97 C98 C93 123.9(3) . . ?
C28 C27 C26 121.4(4) . . ?
C71 C66 P53 120.0(3) . . ?
C71 C66 C67 118.1(3) . . ?
C67 C66 P53 121.6(3) . . ?
F100 C100 C101 116.3(4) . . ?
F100 C100 C99 119.7(3) . . ?
C101 C100 C99 124.0(4) . . ?
F85 C85 C86 120.1(3) . . ?
F85 C85 C84 120.7(3) . . ?
C84 C85 C86 119.1(3) . . ?
F101 C101 C100 120.1(4) . . ?
F101 C101 C102 119.8(4) . . ?
C102 C101 C100 120.0(4) . . ?
F104 C104 C99 121.5(3) . . ?
F104 C104 C103 114.4(3) . . ?
C99 C104 C103 124.0(4) . . ?
C42 C43 C38 120.3(4) . . ?
C63 C62 C61 119.4(3) . . ?
C61 C60 P51 121.4(3) . . ?
C65 C60 P51 119.8(3) . . ?
C65 C60 C61 118.8(3) . . ?
C69 C68 C67 120.1(4) . . ?
C87 B80 C93 112.5(3) . . ?
C87 B80 C99 114.7(3) . . ?
C99 B80 C93 101.0(3) . . ?
C81 B80 C87 101.9(3) . . ?
C81 B80 C93 113.8(3) . . ?
C81 B80 C99 113.4(3) . . ?
C59 C54 P51 122.4(3) . . ?
C59 C54 C55 118.6(3) . . ?
C55 C54 P51 119.0(3) . . ?
C35 C36 C37 120.5(4) . . ?
C34 C35 C36 119.4(4) . . ?
C18 C19 C14 121.3(3) . . ?
C68 C67 C66 120.7(4) . . ?
C10 C11 C12 120.1(4) . . ?
C76 C75 C74 119.7(4) . . ?
C34 C33 C32 121.4(3) . . ?
F97 C97 C96 119.6(3) . . ?
F97 C97 C98 120.1(3) . . ?
C96 C97 C98 120.2(3) . . ?
C40 C41 C42 120.0(4) . . ?
F95 C95 C94 120.7(3) . . ?
F95 C95 C96 119.9(3) . . ?
C96 C95 C94 119.3(3) . . ?
F88 C88 C87 118.6(3) . . ?
F88 C88 C89 116.0(3) . . ?
C89 C88 C87 125.5(4) . . ?
C30 C31 C26 120.8(4) . . ?
F86 C86 C85 116.2(3) . . ?
F86 C86 C81 119.3(3) . . ?
C85 C86 C81 124.6(3) . . ?
C100 C99 B80 118.3(3) . . ?
C104 C99 C100 113.7(3) . . ?
C104 C99 B80 127.4(3) . . ?
C70 C69 C68 120.1(4) . . ?
F89 C89 C88 120.8(4) . . ?
F89 C89 C90 119.8(4) . . ?
C90 C89 C88 119.4(4) . . ?
F84 C84 C83 121.0(4) . . ?
F84 C84 C85 119.5(3) . . ?
C85 C84 C83 119.4(3) . . ?
C8 C9 C10 120.6(4) . . ?
C35 C34 C33 120.3(4) . . ?
C75 C74 C73 119.7(3) . . ?
C56 C55 C54 120.3(4) . . ?
F82 C82 C83 114.7(3) . . ?
F82 C82 C81 120.9(3) . . ?
C83 C82 C81 124.5(3) . . ?
C32 C37 C36 120.5(4) . . ?
C114 C115 C110 115.8(5) . . ?
C41 C42 C43 120.7(4) . . ?
C57 C56 C55 120.6(4) . . ?
F103 C103 C104 120.4(4) . . ?
F103 C103 C102 120.5(3) . . ?
C102 C103 C104 119.1(4) . . ?
C75 C76 C77 120.7(4) . . ?
C29 C28 C27 119.8(4) . . ?
C11 C12 C13 120.1(4) . . ?
C69 C70 C71 120.1(4) . . ?
C23 C24 C25 119.4(5) . . ?
C86 C81 B80 119.5(3) . . ?
C82 C81 B80 127.2(3) . . ?
C82 C81 C86 113.0(3) . . ?
C56 C57 C58 119.5(4) . . ?
C22 C23 C24 120.2(4) . . ?
C28 C29 C30 119.9(4) . . ?
C11 C10 C9 119.9(4) . . ?
C31 C30 C29 120.4(4) . . ?
C41 C40 C39 120.3(4) . . ?
F90 C90 C89 121.5(4) . . ?
F90 C90 C91 119.4(4) . . ?
C89 C90 C91 119.0(4) . . ?
C21 C20 P5 118.9(3) . . ?
C25 C20 P5 122.2(3) . . ?
C25 C20 C21 118.9(4) . . ?
C114 C113 C112 120.6(6) . . ?
C115 C114 C113 120.8(5) . . ?
C23 C22 C21 120.8(5) . . ?
F102 C102 C101 121.2(4) . . ?
F102 C102 C103 119.7(4) . . ?
C101 C102 C103 119.1(3) . . ?
F91 C91 C92 120.6(3) . . ?
F91 C91 C90 120.2(4) . . ?
C90 C91 C92 119.3(4) . . ?
C40 C39 C38 120.5(4) . . ?
C111 C110 C115 124.1(5) . . ?
F110 C110 C115 119.3(6) . . ?
F110 C110 C111 116.6(6) . . ?
C111 C112 C113 119.1(6) . . ?
C112 C111 C110 119.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
