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

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

data_felix166
_database_code_depnum_ccdc_archive 'CCDC 1882259'
_audit_update_record             
;
2018-11-30 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H48 Mo N2 P5'
_chemical_formula_weight         1035.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.9372(4)
_cell_length_b                   22.1222(5)
_cell_length_c                   19.5024(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.947(3)
_cell_angle_gamma                90
_cell_volume                     5279.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25674
_cell_measurement_theta_min      1.902
_cell_measurement_theta_max      25.299

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.439
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9063
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25674
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.902
_diffrn_reflns_theta_max         25.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9552
_reflns_number_gt                7003
_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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+1.4878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9552
_refine_ls_number_parameters     659
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53202(3) 0.59054(2) 0.74487(2) 0.04919(15) Uani 1 1 d . . . . .
N1 N 0.6665(3) 0.6019(2) 0.7118(2) 0.0646(11) Uani 1 1 d . . . . .
N2 N 0.7369(4) 0.6082(2) 0.6955(3) 0.0768(13) Uani 1 1 d . . . . .
C1 C 0.4907(3) 0.4293(2) 0.7632(3) 0.0520(10) Uani 1 1 d . . . . .
C2 C 0.5892(3) 0.4259(2) 0.8330(3) 0.0525(10) Uani 1 1 d . . . . .
H2A H 0.6566 0.4249 0.8194 0.063 Uiso 1 1 calc R U . . .
H2B H 0.5852 0.3873 0.8576 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6001(3) 0.4776(2) 0.8877(3) 0.0527(10) Uani 1 1 d . . . . .
C4 C 0.4908(3) 0.4854(2) 0.9020(3) 0.0525(10) Uani 1 1 d . . . . .
H4A H 0.4959 0.5217 0.9326 0.063 Uiso 1 1 calc R U . . .
H4B H 0.4797 0.4501 0.9299 0.063 Uiso 1 1 calc R U . . .
C5 C 0.3888(3) 0.4921(2) 0.8331(3) 0.0515(10) Uani 1 1 d . . . . .
C6 C 0.3853(3) 0.4395(2) 0.7822(3) 0.0527(10) Uani 1 1 d . . . . .
H6A H 0.3243 0.4463 0.7366 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3690 0.4021 0.8045 0.063 Uiso 1 1 calc R U . . .
P1 P 0.51307(9) 0.48710(5) 0.69964(7) 0.0490(3) Uani 1 1 d . . . . .
C11 C 0.4072(3) 0.4656(2) 0.6137(3) 0.0527(10) Uani 1 1 d . . . . .
C12 C 0.3358(4) 0.4161(2) 0.6037(3) 0.0572(11) Uani 1 1 d . . . . .
H12 H 0.3360 0.3921 0.6441 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2652(4) 0.4020(3) 0.5352(3) 0.0689(14) Uani 1 1 d . . . . .
H13 H 0.2161 0.3690 0.5294 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2653(4) 0.4353(3) 0.4756(3) 0.0718(15) Uani 1 1 d . . . . .
H14 H 0.2180 0.4246 0.4287 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3344(4) 0.4843(3) 0.4843(3) 0.0652(13) Uani 1 1 d . . . . .
H15 H 0.3341 0.5077 0.4435 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4043(4) 0.4992(2) 0.5527(3) 0.0581(11) Uani 1 1 d . . . . .
H16 H 0.4513 0.5331 0.5581 0.070 Uiso 1 1 calc R U . . .
C21 C 0.6269(3) 0.4469(2) 0.6799(3) 0.0505(10) Uani 1 1 d . . . . .
C22 C 0.6078(4) 0.3972(2) 0.6337(3) 0.0580(11) Uani 1 1 d . . . . .
H22 H 0.5347 0.3847 0.6097 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6923(4) 0.3654(2) 0.6218(3) 0.0627(12) Uani 1 1 d . . . . .
H23 H 0.6768 0.3316 0.5900 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7994(4) 0.3827(3) 0.6558(3) 0.0697(14) Uani 1 1 d . . . . .
H24 H 0.8579 0.3612 0.6477 0.084 Uiso 1 1 calc R U . . .
C25 C 0.8199(4) 0.4316(2) 0.7016(3) 0.0644(13) Uani 1 1 d . . . . .
H25 H 0.8933 0.4437 0.7254 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7349(4) 0.4638(2) 0.7138(3) 0.0575(11) Uani 1 1 d . . . . .
H26 H 0.7510 0.4975 0.7456 0.069 Uiso 1 1 calc R U . . .
P2 P 0.64393(9) 0.55153(5) 0.86032(7) 0.0502(3) Uani 1 1 d . . . . .
C31 C 0.7914(3) 0.5400(2) 0.8760(3) 0.0528(10) Uani 1 1 d . . . . .
C32 C 0.8484(4) 0.4859(2) 0.8969(3) 0.0627(12) Uani 1 1 d . . . . .
H32 H 0.8109 0.4512 0.9051 0.075 Uiso 1 1 calc R U . . .
C33 C 0.9601(4) 0.4820(3) 0.9059(3) 0.0685(14) Uani 1 1 d . . . . .
H33 H 0.9977 0.4449 0.9202 0.082 Uiso 1 1 calc R U . . .
C34 C 1.0152(4) 0.5318(3) 0.8941(3) 0.0710(14) Uani 1 1 d . . . . .
H34 H 1.0908 0.5291 0.8998 0.085 Uiso 1 1 calc R U . . .
C35 C 0.9607(4) 0.5858(3) 0.8739(3) 0.0700(14) Uani 1 1 d . . . . .
H35 H 0.9991 0.6205 0.8663 0.084 Uiso 1 1 calc R U . . .
C36 C 0.8500(4) 0.5897(2) 0.8647(3) 0.0617(12) Uani 1 1 d . . . . .
H36 H 0.8133 0.6271 0.8504 0.074 Uiso 1 1 calc R U . . .
C41 C 0.6623(3) 0.5909(2) 0.9476(3) 0.0547(11) Uani 1 1 d . . . . .
C42 C 0.7421(4) 0.5742(2) 1.0119(3) 0.0614(12) Uani 1 1 d . . . . .
H42 H 0.7891 0.5413 1.0118 0.074 Uiso 1 1 calc R U . . .
C43 C 0.7545(4) 0.6046(3) 1.0763(3) 0.0673(13) Uani 1 1 d . . . . .
H43 H 0.8100 0.5925 1.1195 0.081 Uiso 1 1 calc R U . . .
C44 C 0.6873(5) 0.6517(3) 1.0780(3) 0.0722(14) Uani 1 1 d . . . . .
H44 H 0.6965 0.6729 1.1220 0.087 Uiso 1 1 calc R U . . .
C45 C 0.6061(4) 0.6684(2) 1.0156(3) 0.0689(14) Uani 1 1 d . . . . .
H45 H 0.5580 0.7006 1.0165 0.083 Uiso 1 1 calc R U . . .
C46 C 0.5943(4) 0.6381(2) 0.9510(3) 0.0614(12) Uani 1 1 d . . . . .
H46 H 0.5381 0.6502 0.9082 0.074 Uiso 1 1 calc R U . . .
P3 P 0.37581(9) 0.56592(6) 0.78563(7) 0.0511(3) Uani 1 1 d . . . . .
C51 C 0.3283(3) 0.6154(2) 0.8459(3) 0.0572(11) Uani 1 1 d . . . . .
C52 C 0.3245(4) 0.6013(2) 0.9144(3) 0.0634(12) Uani 1 1 d . . . . .
H52 H 0.3523 0.5635 0.9355 0.076 Uiso 1 1 calc R U . . .
C53 C 0.2807(4) 0.6415(3) 0.9529(3) 0.0750(15) Uani 1 1 d . . . . .
H53 H 0.2811 0.6314 1.0003 0.090 Uiso 1 1 calc R U . . .
C54 C 0.2373(4) 0.6954(3) 0.9224(4) 0.0751(15) Uani 1 1 d . . . . .
H54 H 0.2068 0.7225 0.9484 0.090 Uiso 1 1 calc R U . . .
C55 C 0.2378(4) 0.7102(3) 0.8541(4) 0.0751(16) Uani 1 1 d . . . . .
H55 H 0.2066 0.7473 0.8324 0.090 Uiso 1 1 calc R U . . .
C56 C 0.2844(4) 0.6708(2) 0.8170(3) 0.0641(13) Uani 1 1 d . . . . .
H56 H 0.2863 0.6821 0.7704 0.077 Uiso 1 1 calc R U . . .
C61 C 0.2361(3) 0.5541(2) 0.7195(3) 0.0552(11) Uani 1 1 d . . . . .
C62 C 0.1429(4) 0.5507(2) 0.7413(3) 0.0665(13) Uani 1 1 d . . . . .
H62 H 0.1505 0.5539 0.7913 0.080 Uiso 1 1 calc R U . . .
C63 C 0.0400(4) 0.5427(3) 0.6908(4) 0.0768(16) Uani 1 1 d . . . . .
H63 H -0.0225 0.5412 0.7061 0.092 Uiso 1 1 calc R U . . .
C64 C 0.0284(4) 0.5369(3) 0.6185(4) 0.0823(17) Uani 1 1 d . . . . .
H64 H -0.0421 0.5311 0.5840 0.099 Uiso 1 1 calc R U . . .
C65 C 0.1180(4) 0.5394(3) 0.5959(3) 0.0778(16) Uani 1 1 d . . . . .
H65 H 0.1100 0.5352 0.5459 0.093 Uiso 1 1 calc R U . . .
C66 C 0.2220(4) 0.5484(2) 0.6472(3) 0.0631(12) Uani 1 1 d . . . . .
H66 H 0.2839 0.5506 0.6312 0.076 Uiso 1 1 calc R U . . .
P4 P 0.55052(10) 0.70147(6) 0.76925(8) 0.0601(3) Uani 1 1 d . . . . .
P5 P 0.43892(11) 0.65313(7) 0.63492(8) 0.0652(4) Uani 1 1 d . . . . .
C71 C 0.5245(5) 0.7537(3) 0.8359(4) 0.0828(17) Uani 1 1 d . . . . .
C72 C 0.6745(5) 0.7383(3) 0.7631(5) 0.095(2) Uani 1 1 d . . . . .
C73 C 0.4478(5) 0.7257(3) 0.6831(4) 0.0829(17) Uani 1 1 d . . . . .
C74 C 0.2994(5) 0.6570(3) 0.5687(4) 0.0867(18) Uani 1 1 d . . . . .
C75 C 0.5146(5) 0.6683(3) 0.5710(4) 0.0850(17) Uani 1 1 d . . . . .
C81 C 0.9157(5) 0.8727(3) 0.8545(4) 0.0806(17) Uani 1 1 d . . . . .
H81 H 0.9009 0.9097 0.8742 0.097 Uiso 1 1 calc R U . . .
C82 C 0.9027(4) 0.8687(3) 0.7825(4) 0.0811(17) Uani 1 1 d . . . . .
H82 H 0.8785 0.9030 0.7521 0.097 Uiso 1 1 calc R U . . .
C83 C 0.9241(5) 0.8159(3) 0.7536(4) 0.0832(17) Uani 1 1 d . . . . .
H83 H 0.9162 0.8135 0.7035 0.100 Uiso 1 1 calc R U . . .
C84 C 0.9575(5) 0.7662(3) 0.7977(4) 0.0832(18) Uani 1 1 d . . . . .
H84 H 0.9710 0.7291 0.7775 0.100 Uiso 1 1 calc R U . . .
C85 C 0.9711(5) 0.7695(3) 0.8694(4) 0.0832(18) Uani 1 1 d . . . . .
H85 H 0.9949 0.7349 0.8994 0.100 Uiso 1 1 calc R U . . .
C86 C 0.9505(5) 0.8229(3) 0.8989(4) 0.0861(18) Uani 1 1 d . . . . .
H86 H 0.9600 0.8255 0.9492 0.103 Uiso 1 1 calc R U . . .
C91 C 1.058(2) 0.7154(17) 0.633(2) 0.117(9) Uani 0.5 1 d D U P A 1
H91 H 1.1084 0.6921 0.6703 0.141 Uiso 0.5 1 calc R U P A 1
C92 C 0.950(2) 0.7009(14) 0.612(2) 0.114(7) Uani 0.5 1 d D U P A 1
H92 H 0.9250 0.6659 0.6295 0.137 Uiso 0.5 1 calc R U P A 1
C93 C 0.8765(17) 0.7395(11) 0.5611(14) 0.107(6) Uani 0.5 1 d D U P A 1
H93 H 0.8006 0.7306 0.5456 0.128 Uiso 0.5 1 calc R U P A 1
C94 C 0.913(3) 0.7894(11) 0.5340(15) 0.117(8) Uani 0.5 1 d D U P A 1
H94 H 0.8622 0.8158 0.5011 0.141 Uiso 0.5 1 calc R U P A 1
C95 C 1.020(2) 0.8004(12) 0.5550(18) 0.125(7) Uani 0.5 1 d D U P A 1
H95 H 1.0464 0.8347 0.5361 0.150 Uiso 0.5 1 calc R U P A 1
C96 C 1.0943(18) 0.7632(13) 0.6030(15) 0.133(7) Uani 0.5 1 d D U P A 1
H96 H 1.1705 0.7706 0.6151 0.159 Uiso 0.5 1 calc R U P A 1
C91' C 1.041(2) 0.7134(16) 0.643(2) 0.108(7) Uani 0.5 1 d D U P B 2
H91' H 1.0663 0.6795 0.6743 0.130 Uiso 0.5 1 calc R U P B 2
C92' C 0.936(2) 0.7144(14) 0.5983(19) 0.113(7) Uani 0.5 1 d D U P B 2
H92' H 0.8857 0.6840 0.6013 0.136 Uiso 0.5 1 calc R U P B 2
C93' C 0.903(2) 0.7611(13) 0.5469(19) 0.125(9) Uani 0.5 1 d D U P B 2
H93' H 0.8319 0.7605 0.5119 0.150 Uiso 0.5 1 calc R U P B 2
C94' C 0.973(2) 0.8076(12) 0.5475(17) 0.115(7) Uani 0.5 1 d D U P B 2
H94' H 0.9493 0.8408 0.5153 0.138 Uiso 0.5 1 calc R U P B 2
C95' C 1.0754(19) 0.8057(10) 0.5940(16) 0.125(6) Uani 0.5 1 d D U P B 2
H95' H 1.1256 0.8364 0.5917 0.149 Uiso 0.5 1 calc R U P B 2
C96' C 1.1099(14) 0.7606(9) 0.6451(12) 0.112(5) Uani 0.5 1 d D U P B 2
H96' H 1.1803 0.7622 0.6807 0.134 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.058(5) . ?
Mo1 P2 2.4070(13) . ?
Mo1 P1 2.4361(12) . ?
Mo1 P3 2.4607(11) . ?
Mo1 P4 2.4964(14) . ?
Mo1 P5 2.5077(15) . ?
N1 N2 1.067(6) . ?
C1 C2 1.536(6) . ?
C1 C6 1.540(6) . ?
C1 P1 1.867(5) . ?
C2 C3 1.539(6) . ?
C3 C4 1.537(6) . ?
C3 P2 1.865(5) . ?
C4 C5 1.554(6) . ?
C5 C6 1.521(6) . ?
C5 P3 1.858(5) . ?
P1 C11 1.849(5) . ?
P1 C21 1.864(4) . ?
C11 C16 1.394(7) . ?
C11 C12 1.404(6) . ?
C12 C13 1.387(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.379(8) . ?
C15 C16 1.386(7) . ?
C21 C26 1.388(6) . ?
C21 C22 1.393(7) . ?
C22 C23 1.381(6) . ?
C23 C24 1.382(7) . ?
C24 C25 1.371(8) . ?
C25 C26 1.394(6) . ?
P2 C31 1.850(4) . ?
P2 C41 1.857(5) . ?
C31 C36 1.393(7) . ?
C31 C32 1.396(7) . ?
C32 C33 1.399(6) . ?
C33 C34 1.372(8) . ?
C34 C35 1.377(8) . ?
C35 C36 1.387(6) . ?
C41 C46 1.381(7) . ?
C41 C42 1.391(7) . ?
C42 C43 1.387(7) . ?
C43 C44 1.364(8) . ?
C44 C45 1.376(8) . ?
C45 C46 1.390(7) . ?
P3 C51 1.851(5) . ?
P3 C61 1.867(5) . ?
C51 C52 1.389(7) . ?
C51 C56 1.391(7) . ?
C52 C53 1.396(7) . ?
C53 C54 1.369(9) . ?
C54 C55 1.373(9) . ?
C55 C56 1.390(7) . ?
C61 C66 1.367(7) . ?
C61 C62 1.405(6) . ?
C62 C63 1.387(8) . ?
C63 C64 1.375(9) . ?
C64 C65 1.368(8) . ?
C65 C66 1.406(7) . ?
P4 C72 1.838(6) . ?
P4 C71 1.849(6) . ?
P4 C73 1.851(7) . ?
P5 C73 1.846(7) . ?
P5 C75 1.849(6) . ?
P5 C74 1.849(6) . ?
C81 C82 1.362(9) . ?
C81 C86 1.382(9) . ?
C82 C83 1.363(9) . ?
C83 C84 1.377(9) . ?
C84 C85 1.354(10) . ?
C85 C86 1.379(9) . ?
C91 C92 1.357(19) . ?
C91 C96 1.37(2) . ?
C92 C93 1.41(2) . ?
C93 C94 1.37(3) . ?
C94 C95 1.34(3) . ?
C95 C96 1.37(3) . ?
C91' C92' 1.355(19) . ?
C91' C96' 1.37(2) . ?
C92' C93' 1.41(2) . ?
C93' C94' 1.37(3) . ?
C94' C95' 1.34(3) . ?
C95' C96' 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 P2 91.38(13) . . ?
N1 Mo1 P1 89.83(12) . . ?
P2 Mo1 P1 87.77(4) . . ?
N1 Mo1 P3 174.16(13) . . ?
P2 Mo1 P3 85.76(4) . . ?
P1 Mo1 P3 84.98(4) . . ?
N1 Mo1 P4 84.33(13) . . ?
P2 Mo1 P4 100.55(5) . . ?
P1 Mo1 P4 169.92(5) . . ?
P3 Mo1 P4 101.19(4) . . ?
N1 Mo1 P5 83.38(13) . . ?
P2 Mo1 P5 166.87(5) . . ?
P1 Mo1 P5 104.19(5) . . ?
P3 Mo1 P5 100.46(4) . . ?
P4 Mo1 P5 67.03(5) . . ?
N2 N1 Mo1 179.0(5) . . ?
C2 C1 C6 109.8(4) . . ?
C2 C1 P1 111.0(3) . . ?
C6 C1 P1 113.6(3) . . ?
C1 C2 C3 116.2(4) . . ?
C4 C3 C2 109.1(4) . . ?
C4 C3 P2 109.6(3) . . ?
C2 C3 P2 114.9(3) . . ?
C3 C4 C5 115.3(4) . . ?
C6 C5 C4 109.1(4) . . ?
C6 C5 P3 111.6(3) . . ?
C4 C5 P3 115.3(3) . . ?
C5 C6 C1 115.4(4) . . ?
C11 P1 C21 95.3(2) . . ?
C11 P1 C1 101.3(2) . . ?
C21 P1 C1 96.56(19) . . ?
C11 P1 Mo1 121.87(15) . . ?
C21 P1 Mo1 121.94(15) . . ?
C1 P1 Mo1 114.93(16) . . ?
C16 C11 C12 117.6(5) . . ?
C16 C11 P1 116.3(3) . . ?
C12 C11 P1 126.0(4) . . ?
C13 C12 C11 120.5(5) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 119.6(5) . . ?
C14 C15 C16 120.0(5) . . ?
C15 C16 C11 121.5(5) . . ?
C26 C21 C22 117.4(4) . . ?
C26 C21 P1 121.0(4) . . ?
C22 C21 P1 121.6(3) . . ?
C23 C22 C21 121.8(4) . . ?
C22 C23 C24 120.2(5) . . ?
C25 C24 C23 118.9(5) . . ?
C24 C25 C26 121.1(5) . . ?
C21 C26 C25 120.6(5) . . ?
C31 P2 C41 95.4(2) . . ?
C31 P2 C3 103.0(2) . . ?
C41 P2 C3 96.3(2) . . ?
C31 P2 Mo1 118.62(16) . . ?
C41 P2 Mo1 123.25(16) . . ?
C3 P2 Mo1 115.84(16) . . ?
C36 C31 C32 117.4(4) . . ?
C36 C31 P2 116.8(3) . . ?
C32 C31 P2 125.8(4) . . ?
C31 C32 C33 121.0(5) . . ?
C34 C33 C32 120.0(5) . . ?
C33 C34 C35 120.0(4) . . ?
C34 C35 C36 120.1(5) . . ?
C35 C36 C31 121.5(5) . . ?
C46 C41 C42 117.1(5) . . ?
C46 C41 P2 120.3(4) . . ?
C42 C41 P2 122.6(4) . . ?
C43 C42 C41 121.5(5) . . ?
C44 C43 C42 120.3(5) . . ?
C43 C44 C45 119.5(5) . . ?
C44 C45 C46 120.1(5) . . ?
C41 C46 C45 121.5(5) . . ?
C51 P3 C5 101.4(2) . . ?
C51 P3 C61 94.3(2) . . ?
C5 P3 C61 97.5(2) . . ?
C51 P3 Mo1 123.42(15) . . ?
C5 P3 Mo1 113.89(13) . . ?
C61 P3 Mo1 121.34(16) . . ?
C52 C51 C56 116.7(5) . . ?
C52 C51 P3 126.9(4) . . ?
C56 C51 P3 116.2(4) . . ?
C51 C52 C53 121.5(5) . . ?
C54 C53 C52 120.1(6) . . ?
C53 C54 C55 120.0(5) . . ?
C54 C55 C56 119.6(6) . . ?
C55 C56 C51 122.1(6) . . ?
C66 C61 C62 117.8(4) . . ?
C66 C61 P3 120.1(3) . . ?
C62 C61 P3 122.1(4) . . ?
C63 C62 C61 120.8(6) . . ?
C64 C63 C62 120.0(5) . . ?
C65 C64 C63 120.4(5) . . ?
C64 C65 C66 119.4(6) . . ?
C61 C66 C65 121.6(5) . . ?
C72 P4 C71 97.5(3) . . ?
C72 P4 C73 101.4(3) . . ?
C71 P4 C73 102.5(3) . . ?
C72 P4 Mo1 117.1(2) . . ?
C71 P4 Mo1 136.0(2) . . ?
C73 P4 Mo1 96.7(2) . . ?
C73 P5 C75 103.1(3) . . ?
C73 P5 C74 101.6(3) . . ?
C75 P5 C74 97.6(3) . . ?
C73 P5 Mo1 96.4(2) . . ?
C75 P5 Mo1 117.7(2) . . ?
C74 P5 Mo1 135.4(2) . . ?
P5 C73 P4 96.8(3) . . ?
C82 C81 C86 120.0(6) . . ?
C81 C82 C83 120.5(6) . . ?
C82 C83 C84 119.4(7) . . ?
C85 C84 C83 120.8(7) . . ?
C84 C85 C86 119.9(7) . . ?
C85 C86 C81 119.3(7) . . ?
C92 C91 C96 120.6(18) . . ?
C91 C92 C93 117.9(19) . . ?
C94 C93 C92 121(2) . . ?
C95 C94 C93 119(2) . . ?
C94 C95 C96 122(2) . . ?
C91 C96 C95 120(2) . . ?
C92' C91' C96' 120.7(18) . . ?
C91' C92' C93' 119.0(19) . . ?
C94' C93' C92' 120(2) . . ?
C95' C94' C93' 119(2) . . ?
C94' C95' C96' 122(2) . . ?
C91' C96' C95' 118.6(19) . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.072

_shelxl_version_number           2014-3

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

data_felix138
_database_code_depnum_ccdc_archive 'CCDC 1882260'
_audit_update_record             
;
2018-11-30 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H39 P3'
_chemical_formula_weight         636.64

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   10.7012(2)
_cell_length_b                   23.6772(6)
_cell_length_c                   13.8942(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3520.44(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    23836
_cell_measurement_theta_min      1.699
_cell_measurement_theta_max      27.005

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_T_max  0.9735
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23836
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.699
_diffrn_reflns_theta_max         27.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7671
_reflns_number_gt                7081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

_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       'X-AREA (STOE, 2008)'
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+0.4162P] 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_abs_structure_details 
;
 Flack x determined using 3130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7671
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6583(3) 0.29055(11) 0.46009(19) 0.0353(5) Uani 1 1 d . . . . .
H1 H 0.7490 0.2837 0.4474 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6397(3) 0.30408(11) 0.5668(2) 0.0363(5) Uani 1 1 d . . . . .
H2A H 0.6725 0.2725 0.6061 0.044 Uiso 1 1 calc R U . . .
H2B H 0.5492 0.3078 0.5804 0.044 Uiso 1 1 calc R U . . .
C3 C 0.7063(3) 0.35883(11) 0.5953(2) 0.0355(5) Uani 1 1 d . . . . .
H3 H 0.7980 0.3543 0.5841 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6581(3) 0.40767(11) 0.5345(2) 0.0384(6) Uani 1 1 d . . . . .
H4A H 0.7032 0.4427 0.5522 0.046 Uiso 1 1 calc R U . . .
H4B H 0.5682 0.4136 0.5477 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6768(2) 0.39571(11) 0.4272(2) 0.0363(5) Uani 1 1 d . . . . .
H5 H 0.7682 0.3930 0.4131 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6128(3) 0.34033(11) 0.3981(2) 0.0377(6) Uani 1 1 d . . . . .
H6A H 0.6307 0.3323 0.3295 0.045 Uiso 1 1 calc R U . . .
H6B H 0.5212 0.3444 0.4054 0.045 Uiso 1 1 calc R U . . .
P1 P 0.56770(6) 0.22659(3) 0.42674(6) 0.03739(16) Uani 1 1 d . . . . .
C11 C 0.6305(3) 0.20962(12) 0.3067(2) 0.0438(7) Uani 1 1 d . . . . .
C12 C 0.7561(3) 0.19660(15) 0.2914(2) 0.0508(7) Uani 1 1 d . . . . .
H12 H 0.8134 0.1992 0.3434 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7985(4) 0.17992(16) 0.2014(3) 0.0636(10) Uani 1 1 d . . . . .
H13 H 0.8842 0.1709 0.1923 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7166(5) 0.17644(18) 0.1256(3) 0.0710(12) Uani 1 1 d . . . . .
H14 H 0.7453 0.1645 0.0642 0.085 Uiso 1 1 calc R U . . .
C15 C 0.5936(5) 0.19027(18) 0.1388(3) 0.0730(12) Uani 1 1 d . . . . .
H15 H 0.5376 0.1888 0.0858 0.088 Uiso 1 1 calc R U . . .
C16 C 0.5494(4) 0.20653(14) 0.2289(3) 0.0570(8) Uani 1 1 d . . . . .
H16 H 0.4636 0.2155 0.2372 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6421(3) 0.16960(11) 0.4962(2) 0.0363(5) Uani 1 1 d . . . . .
C22 C 0.5784(3) 0.11852(12) 0.4963(2) 0.0421(6) Uani 1 1 d . . . . .
H22 H 0.5007 0.1156 0.4636 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6262(4) 0.07195(13) 0.5430(2) 0.0511(8) Uani 1 1 d . . . . .
H23 H 0.5828 0.0370 0.5402 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7367(3) 0.07573(13) 0.5938(2) 0.0513(7) Uani 1 1 d . . . . .
H24 H 0.7688 0.0438 0.6270 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7999(3) 0.12658(13) 0.5959(3) 0.0477(7) Uani 1 1 d . . . . .
H25 H 0.8750 0.1299 0.6319 0.057 Uiso 1 1 calc R U . . .
C26 C 0.7544(3) 0.17286(12) 0.5457(2) 0.0423(6) Uani 1 1 d . . . . .
H26 H 0.8006 0.2071 0.5452 0.051 Uiso 1 1 calc R U . . .
P2 P 0.67856(6) 0.37226(3) 0.72537(5) 0.03663(15) Uani 1 1 d . . . . .
C31 C 0.7825(3) 0.32101(12) 0.7840(2) 0.0392(6) Uani 1 1 d . . . . .
C32 C 0.8855(3) 0.29421(15) 0.7440(2) 0.0534(8) Uani 1 1 d . . . . .
H32 H 0.9062 0.3012 0.6786 0.064 Uiso 1 1 calc R U . . .
C33 C 0.9581(4) 0.25781(17) 0.7968(3) 0.0645(10) Uani 1 1 d . . . . .
H33 H 1.0277 0.2398 0.7676 0.077 Uiso 1 1 calc R U . . .
C34 C 0.9302(4) 0.24730(16) 0.8920(3) 0.0604(9) Uani 1 1 d . . . . .
H34 H 0.9808 0.2222 0.9284 0.072 Uiso 1 1 calc R U . . .
C35 C 0.8297(4) 0.27305(16) 0.9341(3) 0.0593(8) Uani 1 1 d . . . . .
H35 H 0.8107 0.2663 0.9999 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7558(3) 0.30917(14) 0.8798(2) 0.0472(7) Uani 1 1 d . . . . .
H36 H 0.6850 0.3263 0.9090 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7655(3) 0.43823(12) 0.74403(19) 0.0389(6) Uani 1 1 d . . . . .
C42 C 0.8859(3) 0.44728(15) 0.7108(3) 0.0571(9) Uani 1 1 d . . . . .
H42 H 0.9300 0.4175 0.6801 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9424(4) 0.49928(16) 0.7219(3) 0.0671(10) Uani 1 1 d . . . . .
H43 H 1.0245 0.5052 0.6978 0.081 Uiso 1 1 calc R U . . .
C44 C 0.8806(4) 0.54270(15) 0.7677(3) 0.0586(9) Uani 1 1 d . . . . .
H44 H 0.9189 0.5787 0.7741 0.070 Uiso 1 1 calc R U . . .
C45 C 0.7637(4) 0.53344(15) 0.8037(3) 0.0587(9) Uani 1 1 d . . . . .
H45 H 0.7217 0.5627 0.8374 0.070 Uiso 1 1 calc R U . . .
C46 C 0.7063(3) 0.48189(13) 0.7914(2) 0.0474(7) Uani 1 1 d . . . . .
H46 H 0.6244 0.4763 0.8161 0.057 Uiso 1 1 calc R U . . .
P3 P 0.60896(7) 0.45551(3) 0.35824(5) 0.03801(16) Uani 1 1 d . . . . .
C51 C 0.7212(3) 0.51352(12) 0.3782(2) 0.0403(6) Uani 1 1 d . . . . .
C52 C 0.8393(3) 0.50794(14) 0.4185(3) 0.0581(8) Uani 1 1 d . . . . .
H52 H 0.8663 0.4721 0.4410 0.070 Uiso 1 1 calc R U . . .
C53 C 0.9181(4) 0.55413(16) 0.4263(3) 0.0668(10) Uani 1 1 d . . . . .
H53 H 0.9985 0.5494 0.4542 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8824(4) 0.60626(15) 0.3947(3) 0.0601(9) Uani 1 1 d . . . . .
H54 H 0.9376 0.6376 0.3995 0.072 Uiso 1 1 calc R U . . .
C55 C 0.7648(4) 0.61265(13) 0.3557(3) 0.0632(9) Uani 1 1 d . . . . .
H55 H 0.7383 0.6487 0.3336 0.076 Uiso 1 1 calc R U . . .
C56 C 0.6851(3) 0.56688(13) 0.3488(3) 0.0520(7) Uani 1 1 d . . . . .
H56 H 0.6036 0.5722 0.3232 0.062 Uiso 1 1 calc R U . . .
C61 C 0.6498(3) 0.43765(11) 0.2336(2) 0.0418(6) Uani 1 1 d . . . . .
C62 C 0.5617(4) 0.44680(16) 0.1621(3) 0.0573(8) Uani 1 1 d . . . . .
H62 H 0.4797 0.4584 0.1794 0.069 Uiso 1 1 calc R U . . .
C63 C 0.5912(5) 0.43935(19) 0.0656(3) 0.0781(13) Uani 1 1 d . . . . .
H63 H 0.5299 0.4460 0.0175 0.094 Uiso 1 1 calc R U . . .
C64 C 0.7095(6) 0.42223(17) 0.0400(3) 0.0747(13) Uani 1 1 d . . . . .
H64 H 0.7308 0.4184 -0.0260 0.090 Uiso 1 1 calc R U . . .
C65 C 0.7962(4) 0.41079(16) 0.1095(3) 0.0668(10) Uani 1 1 d . . . . .
H65 H 0.8766 0.3973 0.0917 0.080 Uiso 1 1 calc R U . . .
C66 C 0.7675(3) 0.41879(14) 0.2055(3) 0.0524(7) Uani 1 1 d . . . . .
H66 H 0.8290 0.4113 0.2531 0.063 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
C1 C2 1.530(4) . ?
C1 C6 1.539(4) . ?
C1 P1 1.857(3) . ?
C2 C3 1.531(4) . ?
C3 C4 1.522(4) . ?
C3 P2 1.859(3) . ?
C4 C5 1.530(4) . ?
C5 C6 1.533(4) . ?
C5 P3 1.857(3) . ?
P1 C21 1.840(3) . ?
P1 C11 1.843(3) . ?
C11 C16 1.387(4) . ?
C11 C12 1.395(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.372(6) . ?
C14 C15 1.369(7) . ?
C15 C16 1.393(6) . ?
C21 C26 1.387(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.378(4) . ?
C23 C24 1.380(5) . ?
C24 C25 1.381(5) . ?
C25 C26 1.387(4) . ?
P2 C31 1.836(3) . ?
P2 C41 1.836(3) . ?
C31 C32 1.387(4) . ?
C31 C36 1.391(4) . ?
C32 C33 1.372(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.367(6) . ?
C35 C36 1.388(5) . ?
C41 C46 1.380(4) . ?
C41 C42 1.385(4) . ?
C42 C43 1.380(5) . ?
C43 C44 1.378(5) . ?
C44 C45 1.365(6) . ?
C45 C46 1.377(5) . ?
P3 C61 1.836(3) . ?
P3 C51 1.846(3) . ?
C51 C56 1.383(4) . ?
C51 C52 1.389(4) . ?
C52 C53 1.385(5) . ?
C53 C54 1.365(6) . ?
C54 C55 1.379(6) . ?
C55 C56 1.382(5) . ?
C61 C62 1.387(4) . ?
C61 C66 1.392(5) . ?
C62 C63 1.388(6) . ?
C63 C64 1.376(7) . ?
C64 C65 1.366(7) . ?
C65 C66 1.382(5) . ?

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
C2 C1 C6 109.9(2) . . ?
C2 C1 P1 110.16(18) . . ?
C6 C1 P1 108.65(18) . . ?
C1 C2 C3 111.5(2) . . ?
C4 C3 C2 110.0(2) . . ?
C4 C3 P2 110.83(18) . . ?
C2 C3 P2 108.77(18) . . ?
C3 C4 C5 110.9(2) . . ?
C4 C5 C6 110.9(2) . . ?
C4 C5 P3 108.10(18) . . ?
C6 C5 P3 109.96(18) . . ?
C5 C6 C1 111.5(2) . . ?
C21 P1 C11 99.05(13) . . ?
C21 P1 C1 103.96(12) . . ?
C11 P1 C1 102.31(13) . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 P1 119.2(3) . . ?
C12 C11 P1 122.5(2) . . ?
C13 C12 C11 121.0(3) . . ?
C14 C13 C12 119.9(4) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 120.8(4) . . ?
C11 C16 C15 120.2(4) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 P1 126.5(2) . . ?
C22 C21 P1 115.3(2) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C24 120.5(3) . . ?
C23 C24 C25 119.1(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 120.6(3) . . ?
C31 P2 C41 101.10(13) . . ?
C31 P2 C3 102.78(13) . . ?
C41 P2 C3 101.65(12) . . ?
C32 C31 C36 117.0(3) . . ?
C32 C31 P2 127.3(2) . . ?
C36 C31 P2 115.7(2) . . ?
C33 C32 C31 121.6(3) . . ?
C32 C33 C34 120.2(4) . . ?
C35 C34 C33 120.0(3) . . ?
C34 C35 C36 119.4(3) . . ?
C35 C36 C31 121.8(3) . . ?
C46 C41 C42 118.1(3) . . ?
C46 C41 P2 118.1(2) . . ?
C42 C41 P2 123.8(2) . . ?
C43 C42 C41 120.5(3) . . ?
C44 C43 C42 120.5(3) . . ?
C45 C44 C43 119.3(3) . . ?
C44 C45 C46 120.4(3) . . ?
C45 C46 C41 121.2(3) . . ?
C61 P3 C51 99.08(13) . . ?
C61 P3 C5 102.60(13) . . ?
C51 P3 C5 103.63(12) . . ?
C56 C51 C52 117.4(3) . . ?
C56 C51 P3 116.9(2) . . ?
C52 C51 P3 125.6(2) . . ?
C53 C52 C51 120.7(3) . . ?
C54 C53 C52 121.2(4) . . ?
C53 C54 C55 118.8(3) . . ?
C54 C55 C56 120.3(3) . . ?
C55 C56 C51 121.5(3) . . ?
C62 C61 C66 117.7(3) . . ?
C62 C61 P3 118.5(3) . . ?
C66 C61 P3 123.6(2) . . ?
C61 C62 C63 121.1(4) . . ?
C64 C63 C62 119.7(4) . . ?
C65 C64 C63 120.1(4) . . ?
C64 C65 C66 120.2(4) . . ?
C65 C66 C61 121.1(4) . . ?

_refine_diff_density_max         0.178
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.032

_shelxl_version_number           2014-3

