# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_compound-13
_database_code_depnum_ccdc_archive 'CCDC 1943087'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_compound-13         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 3 Report
RESPONSE: The reflections are missing due to low angle diffraction.
Theta min is 2.39 deg. The missing reflection are
(0    1    0), (0    -1    1), (0   0    1)
which have the theta value of 1.66, 1.82,1.28 deg, respectively
and therefore reflections were excluded.
;
# end Validation Reply Form
_audit_creation_date             2019-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 N3 O4 P2 W'
_chemical_formula_sum            'C42 H29 N3 O4 P2 W'
_chemical_formula_weight         885.47
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9297(3)
_cell_length_b                   13.0206(4)
_cell_length_c                   16.7334(5)
_cell_angle_alpha                102.136(2)
_cell_angle_beta                 99.903(2)
_cell_angle_gamma                103.182(2)
_cell_volume                     1801.89(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15528
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2230
_cell_measurement_theta_min      2.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.124
_exptl_special_details           
;
The diffraction data were collected in six sets of
945 frames (0.5 deg. width in omega) at phi = 36, 108 and 180 deg.
A scan time of 8 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22495
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         2.348
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9921
_reflns_number_total             10397
_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.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1268 Note

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.999         3763     3758        5
 23.01     0.550     0.999         5028     5023        5
 25.24     0.600     0.999         6522     6516        6
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999         8303     8295        8
 29.84     0.700     0.970        10375    10068      307
 31.18     0.728     0.891        11671    10397     1274
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -2.014
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10397
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+0.7187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C33, C34, C35, C36, C37, C38, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C33A \\sim C34A
\\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(H37)=Sof(C38)=Sof(H38)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A)
5.b Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C33A(C34A,C35A,C36A,C37A,C38A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
W1 W 0.30509(2) 0.59982(2) 0.33980(2) 0.01605(3) Uani 1 1 d . . . . .
P1 P 0.10662(6) 0.70441(4) 0.31750(3) 0.01629(9) Uani 1 1 d . . . . .
P2 P -0.04219(6) 0.26449(4) 0.12883(3) 0.02086(10) Uani 1 1 d . . . . .
O4 O 0.2754(2) 0.49973(15) 0.14525(11) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.5920(2) 0.77336(14) 0.31938(13) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.3926(2) 0.72406(14) 0.53275(10) 0.0318(4) Uani 1 1 d . . . . .
O1 O 0.5023(2) 0.43729(15) 0.37698(13) 0.0390(4) Uani 1 1 d . . . . .
N1 N -0.08254(19) 0.32498(13) 0.30982(10) 0.0186(3) Uani 1 1 d . . . . .
N2 N 0.06273(19) 0.37778(13) 0.30693(10) 0.0182(3) Uani 1 1 d . . . . .
N3 N 0.08277(19) 0.48162(13) 0.34315(10) 0.0162(3) Uani 1 1 d . . . . .
C1 C -0.0691(2) 0.59862(16) 0.41573(12) 0.0178(4) Uani 1 1 d . . . . .
C2 C -0.1595(2) 0.59565(18) 0.47587(12) 0.0218(4) Uani 1 1 d . . . . .
H2 H -0.2013 0.5281 0.4879 0.026 Uiso 1 1 calc R . . . .
C3 C -0.1894(3) 0.68915(19) 0.51822(13) 0.0259(4) Uani 1 1 d . . . . .
H3 H -0.2522 0.6856 0.5585 0.031 Uiso 1 1 calc R . . . .
C4 C -0.1276(3) 0.78791(19) 0.50183(14) 0.0302(5) Uani 1 1 d . . . . .
H4 H -0.1471 0.8526 0.5312 0.036 Uiso 1 1 calc R . . . .
C5 C -0.0372(3) 0.79239(18) 0.44239(13) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.0055 0.8607 0.4318 0.030 Uiso 1 1 calc R . . . .
C6 C -0.0077(2) 0.69899(16) 0.39797(12) 0.0185(4) Uani 1 1 d . . . . .
C7 C -0.0499(2) 0.49490(16) 0.37019(12) 0.0171(3) Uani 1 1 d . . . . .
C8 C -0.1565(2) 0.39324(16) 0.34833(12) 0.0201(4) Uani 1 1 d . . . . .
H8 H -0.2598 0.3751 0.3582 0.024 Uiso 1 1 calc R . . . .
C9 C -0.1408(2) 0.21001(16) 0.27062(13) 0.0203(4) Uani 1 1 d . . . . .
C10 C -0.2092(3) 0.14376(18) 0.31682(15) 0.0266(4) Uani 1 1 d . . . . .
H10 H -0.2178 0.1745 0.3720 0.032 Uiso 1 1 calc R . . . .
C11 C -0.2650(3) 0.03221(19) 0.28144(16) 0.0307(5) Uani 1 1 d . . . . .
H11 H -0.3127 -0.0145 0.3121 0.037 Uiso 1 1 calc R . . . .
C12 C -0.2508(3) -0.01077(18) 0.20101(16) 0.0300(5) Uani 1 1 d . . . . .
H12 H -0.2884 -0.0874 0.1768 0.036 Uiso 1 1 calc R . . . .
C13 C -0.1827(3) 0.05633(18) 0.15547(15) 0.0267(4) Uani 1 1 d . . . . .
H13 H -0.1748 0.0249 0.1003 0.032 Uiso 1 1 calc R . . . .
C14 C -0.1250(2) 0.16961(17) 0.18895(13) 0.0207(4) Uani 1 1 d . . . . .
C15 C -0.0466(2) 0.65217(16) 0.21995(12) 0.0186(4) Uani 1 1 d . . . . .
C16 C -0.2064(3) 0.6182(2) 0.21800(14) 0.0310(5) Uani 1 1 d . . . . .
H16 H -0.2411 0.6255 0.2690 0.037 Uiso 1 1 calc R . . . .
C17 C -0.3160(3) 0.5734(3) 0.14123(16) 0.0431(7) Uani 1 1 d . . . . .
H17 H -0.4253 0.5497 0.1401 0.052 Uiso 1 1 calc R . . . .
C18 C -0.2671(3) 0.5633(2) 0.06696(15) 0.0367(6) Uani 1 1 d . . . . .
H18 H -0.3425 0.5329 0.0148 0.044 Uiso 1 1 calc R . . . .
C19 C -0.1085(3) 0.5972(2) 0.06847(14) 0.0292(5) Uani 1 1 d . . . . .
H19 H -0.0745 0.5905 0.0173 0.035 Uiso 1 1 calc R . . . .
C20 C 0.0014(3) 0.64108(18) 0.14443(13) 0.0232(4) Uani 1 1 d . . . . .
H20 H 0.1106 0.6639 0.1451 0.028 Uiso 1 1 calc R . . . .
C21 C 0.1793(2) 0.85026(16) 0.32786(12) 0.0187(4) Uani 1 1 d . . . . .
C22 C 0.3275(3) 0.90630(17) 0.37965(13) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.3882 0.8679 0.4079 0.027 Uiso 1 1 calc R . . . .
C23 C 0.3875(3) 1.01765(18) 0.39045(14) 0.0257(4) Uani 1 1 d . . . . .
H23 H 0.4890 1.0553 0.4258 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2986(3) 1.07366(18) 0.34938(13) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.3396 1.1498 0.3560 0.030 Uiso 1 1 calc R . . . .
C25 C 0.1505(3) 1.01882(18) 0.29879(14) 0.0271(4) Uani 1 1 d . . . . .
H25 H 0.0893 1.0578 0.2715 0.033 Uiso 1 1 calc R . . . .
C26 C 0.0902(3) 0.90727(17) 0.28745(13) 0.0233(4) Uani 1 1 d . . . . .
H26 H -0.0115 0.8700 0.2522 0.028 Uiso 1 1 calc R . . . .
C27 C 0.1458(3) 0.23210(18) 0.12279(15) 0.0250(4) Uani 1 1 d . . . . .
C28 C 0.2496(3) 0.23483(18) 0.19654(15) 0.0274(4) Uani 1 1 d . . . . .
H28 H 0.2162 0.2432 0.2479 0.033 Uiso 1 1 calc R . . . .
C29 C 0.4009(3) 0.2254(2) 0.19545(18) 0.0383(6) Uani 1 1 d . . . . .
H29 H 0.4700 0.2271 0.2460 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4518(3) 0.2137(3) 0.1218(2) 0.0481(7) Uani 1 1 d . . . . .
H30 H 0.5558 0.2077 0.1215 0.058 Uiso 1 1 calc R . . . .
C31 C 0.3505(4) 0.2106(3) 0.0482(2) 0.0490(7) Uani 1 1 d . . . . .
H31 H 0.3849 0.2017 -0.0028 0.059 Uiso 1 1 calc R . . . .
C32 C 0.1991(3) 0.2206(2) 0.04842(18) 0.0380(6) Uani 1 1 d . . . . .
H32 H 0.1313 0.2195 -0.0023 0.046 Uiso 1 1 calc R . . . .
C33 C -0.1610(10) 0.1995(7) 0.0219(4) 0.0248(12) Uani 0.578(17) 1 d . U P A 1
C34 C -0.2618(9) 0.2557(6) -0.0102(4) 0.0263(11) Uani 0.578(17) 1 d G U P A 1
H34 H -0.2684 0.3221 0.0238 0.032 Uiso 0.578(17) 1 calc R . P A 1
C35 C -0.3531(7) 0.2147(7) -0.0920(4) 0.0314(12) Uani 0.578(17) 1 d G U P A 1
H35 H -0.4220 0.2531 -0.1138 0.038 Uiso 0.578(17) 1 calc R . P A 1
C36 C -0.3435(6) 0.1175(7) -0.1417(3) 0.0355(15) Uani 0.578(17) 1 d G U P A 1
H36 H -0.4058 0.0895 -0.1976 0.043 Uiso 0.578(17) 1 calc R . P A 1
C37 C -0.2426(9) 0.0614(5) -0.1097(4) 0.0385(14) Uani 0.578(17) 1 d G U P A 1
H37 H -0.2361 -0.0050 -0.1437 0.046 Uiso 0.578(17) 1 calc R . P A 1
C38 C -0.1514(10) 0.1024(6) -0.0279(5) 0.0332(12) Uani 0.578(17) 1 d G U P A 1
H38 H -0.0825 0.0640 -0.0060 0.040 Uiso 0.578(17) 1 calc R . P A 1
C33A C -0.1720(14) 0.2073(9) 0.0216(5) 0.0283(18) Uani 0.422(17) 1 d . U P A 2
C34A C -0.2559(14) 0.2790(9) 0.0001(6) 0.0297(15) Uani 0.422(17) 1 d G U P A 2
H34A H -0.2469 0.3452 0.0400 0.036 Uiso 0.422(17) 1 calc R . P A 2
C35A C -0.3531(10) 0.2539(9) -0.0797(6) 0.0351(16) Uani 0.422(17) 1 d G U P A 2
H35A H -0.4105 0.3030 -0.0944 0.042 Uiso 0.422(17) 1 calc R . P A 2
C36A C -0.3663(9) 0.1571(10) -0.1381(4) 0.0358(18) Uani 0.422(17) 1 d G U P A 2
H36A H -0.4327 0.1399 -0.1926 0.043 Uiso 0.422(17) 1 calc R . P A 2
C37A C -0.2823(12) 0.0853(8) -0.1166(5) 0.0359(17) Uani 0.422(17) 1 d G U P A 2
H37A H -0.2914 0.0191 -0.1565 0.043 Uiso 0.422(17) 1 calc R . P A 2
C38A C -0.1852(13) 0.1104(8) -0.0368(6) 0.0340(16) Uani 0.422(17) 1 d G U P A 2
H38A H -0.1278 0.0614 -0.0221 0.041 Uiso 0.422(17) 1 calc R . P A 2
C42 C 0.2764(2) 0.53199(17) 0.21455(13) 0.0224(4) Uani 1 1 d . . . . .
C40 C 0.4880(3) 0.70822(18) 0.32785(14) 0.0240(4) Uani 1 1 d . . . . .
C41 C 0.3576(2) 0.67659(16) 0.46317(13) 0.0208(4) Uani 1 1 d . . . . .
C39 C 0.4324(2) 0.49825(17) 0.36327(14) 0.0240(4) 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
W1 P1 2.4943(5) . ?
W1 N3 2.2346(16) . ?
W1 C42 2.043(2) . ?
W1 C40 1.970(2) . ?
W1 C41 2.016(2) . ?
W1 C39 1.986(2) . ?
P1 C6 1.827(2) . ?
P1 C15 1.828(2) . ?
P1 C21 1.822(2) . ?
P2 C14 1.857(2) . ?
P2 C27 1.836(2) . ?
P2 C33 1.829(4) . ?
P2 C33A 1.857(6) . ?
O4 C42 1.145(3) . ?
O2 C40 1.157(3) . ?
O3 C41 1.149(3) . ?
O1 C39 1.152(3) . ?
N1 N2 1.337(2) . ?
N1 C8 1.347(3) . ?
N1 C9 1.434(3) . ?
N2 N3 1.317(2) . ?
N3 C7 1.373(2) . ?
C1 C2 1.396(3) . ?
C1 C6 1.410(3) . ?
C1 C7 1.467(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(3) . ?
C9 C14 1.401(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(3) . ?
C15 C16 1.387(3) . ?
C15 C20 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(3) . ?
C27 C32 1.398(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9500 . ?

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
N3 W1 P1 78.11(4) . . ?
C42 W1 P1 94.14(6) . . ?
C42 W1 N3 91.50(7) . . ?
C40 W1 P1 97.29(6) . . ?
C40 W1 N3 174.21(7) . . ?
C40 W1 C42 85.29(9) . . ?
C40 W1 C41 88.48(9) . . ?
C40 W1 C39 93.00(9) . . ?
C41 W1 P1 88.12(6) . . ?
C41 W1 N3 94.83(7) . . ?
C41 W1 C42 173.59(8) . . ?
C39 W1 P1 169.59(6) . . ?
C39 W1 N3 91.72(7) . . ?
C39 W1 C42 88.27(9) . . ?
C39 W1 C41 90.57(8) . . ?
C6 P1 W1 108.58(6) . . ?
C15 P1 W1 117.24(7) . . ?
C15 P1 C6 102.72(9) . . ?
C21 P1 W1 117.96(7) . . ?
C21 P1 C6 103.30(9) . . ?
C21 P1 C15 105.16(9) . . ?
C14 P2 C33A 103.7(5) . . ?
C27 P2 C14 101.18(9) . . ?
C27 P2 C33A 106.2(4) . . ?
C33 P2 C14 102.6(3) . . ?
C33 P2 C27 102.0(3) . . ?
N2 N1 C8 111.84(16) . . ?
N2 N1 C9 118.90(16) . . ?
C8 N1 C9 129.19(17) . . ?
N3 N2 N1 106.39(15) . . ?
N2 N3 W1 117.12(12) . . ?
N2 N3 C7 109.82(16) . . ?
C7 N3 W1 132.81(13) . . ?
C2 C1 C6 119.25(18) . . ?
C2 C1 C7 117.83(18) . . ?
C6 C1 C7 122.82(17) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 P1 120.09(15) . . ?
C5 C6 P1 121.32(15) . . ?
C5 C6 C1 118.58(18) . . ?
N3 C7 C1 125.35(17) . . ?
N3 C7 C8 107.00(17) . . ?
C8 C7 C1 127.63(18) . . ?
N1 C8 C7 104.94(17) . . ?
N1 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
C10 C9 N1 117.46(18) . . ?
C10 C9 C14 123.10(19) . . ?
C14 C9 N1 119.44(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 P2 120.51(15) . . ?
C13 C14 P2 123.36(16) . . ?
C13 C14 C9 116.04(19) . . ?
C16 C15 P1 123.05(16) . . ?
C16 C15 C20 119.00(19) . . ?
C20 C15 P1 117.86(15) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(2) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P1 118.42(15) . . ?
C22 C21 C26 119.32(19) . . ?
C26 C21 P1 122.24(16) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.69(19) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P2 119.43(17) . . ?
C32 C27 P2 121.61(18) . . ?
C32 C27 C28 118.3(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(3) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P2 115.7(4) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 P2 124.2(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C34A C33A P2 111.1(5) . . ?
C34A C33A C38A 120.0 . . ?
C38A C33A P2 128.8(5) . . ?
C33A C34A H34A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A C38A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
O4 C42 W1 173.25(19) . . ?
O2 C40 W1 177.7(2) . . ?
O3 C41 W1 176.85(18) . . ?
O1 C39 W1 178.06(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O1 0.95 2.48 3.320(3) 146.7 1_455
C28 H28 N2 0.95 2.60 3.270(3) 127.9 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 P1 C6 C1 -46.89(16) . . . . ?
W1 P1 C6 C5 133.59(16) . . . . ?
W1 P1 C15 C16 118.07(18) . . . . ?
W1 P1 C15 C20 -58.53(17) . . . . ?
W1 P1 C21 C22 -26.77(19) . . . . ?
W1 P1 C21 C26 154.83(15) . . . . ?
W1 N3 C7 C1 -8.1(3) . . . . ?
W1 N3 C7 C8 173.47(13) . . . . ?
P1 C15 C16 C17 -176.3(2) . . . . ?
P1 C15 C20 C19 176.96(17) . . . . ?
P1 C21 C22 C23 -179.25(17) . . . . ?
P1 C21 C26 C25 178.87(17) . . . . ?
P2 C27 C28 C29 -171.18(19) . . . . ?
P2 C27 C32 C31 171.3(2) . . . . ?
P2 C33 C34 C35 177.9(7) . . . . ?
P2 C33 C38 C37 -177.7(7) . . . . ?
P2 C33A C34A C35A 176.3(9) . . . . ?
P2 C33A C38A C37A -175.6(11) . . . . ?
N1 N2 N3 W1 -174.34(11) . . . . ?
N1 N2 N3 C7 0.7(2) . . . . ?
N1 C9 C10 C11 -179.2(2) . . . . ?
N1 C9 C14 P2 -4.2(3) . . . . ?
N1 C9 C14 C13 179.09(18) . . . . ?
N2 N1 C8 C7 0.3(2) . . . . ?
N2 N1 C9 C10 131.8(2) . . . . ?
N2 N1 C9 C14 -47.5(3) . . . . ?
N2 N3 C7 C1 177.94(17) . . . . ?
N2 N3 C7 C8 -0.5(2) . . . . ?
N3 C7 C8 N1 0.1(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C1 C7 C8 N1 -178.30(18) . . . . ?
C2 C1 C6 P1 -178.35(14) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C1 C7 N3 -145.95(19) . . . . ?
C2 C1 C7 C8 32.2(3) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 P1 178.19(17) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C6 P1 C15 C16 -0.9(2) . . . . ?
C6 P1 C15 C20 -177.45(16) . . . . ?
C6 P1 C21 C22 92.98(17) . . . . ?
C6 P1 C21 C26 -85.42(18) . . . . ?
C6 C1 C2 C3 -0.2(3) . . . . ?
C6 C1 C7 N3 37.7(3) . . . . ?
C6 C1 C7 C8 -144.2(2) . . . . ?
C7 C1 C2 C3 -176.70(19) . . . . ?
C7 C1 C6 P1 -2.0(3) . . . . ?
C7 C1 C6 C5 177.54(18) . . . . ?
C8 N1 N2 N3 -0.7(2) . . . . ?
C8 N1 C9 C10 -51.4(3) . . . . ?
C8 N1 C9 C14 129.3(2) . . . . ?
C9 N1 N2 N3 176.72(16) . . . . ?
C9 N1 C8 C7 -176.71(18) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C9 C14 P2 176.53(17) . . . . ?
C10 C9 C14 C13 -0.1(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 P2 -176.63(17) . . . . ?
C12 C13 C14 C9 -0.1(3) . . . . ?
C14 P2 C27 C28 -53.0(2) . . . . ?
C14 P2 C27 C32 136.7(2) . . . . ?
C14 P2 C33 C34 112.5(4) . . . . ?
C14 P2 C33 C38 -69.7(5) . . . . ?
C14 P2 C33A C34A 115.4(4) . . . . ?
C14 P2 C33A C38A -68.7(8) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C15 P1 C6 C1 77.92(17) . . . . ?
C15 P1 C6 C5 -101.60(18) . . . . ?
C15 P1 C21 C22 -159.66(16) . . . . ?
C15 P1 C21 C26 21.94(19) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C15 -0.4(4) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C21 P1 C6 C1 -172.89(15) . . . . ?
C21 P1 C6 C5 7.59(19) . . . . ?
C21 P1 C15 C16 -108.6(2) . . . . ?
C21 P1 C15 C20 74.76(18) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C27 P2 C14 C9 112.26(17) . . . . ?
C27 P2 C14 C13 -71.31(19) . . . . ?
C27 P2 C33 C34 -143.0(4) . . . . ?
C27 P2 C33 C38 34.8(5) . . . . ?
C27 P2 C33A C34A -138.5(4) . . . . ?
C27 P2 C33A C38A 37.5(8) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C27 C32 C31 0.9(4) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C27 -1.0(5) . . . . ?
C32 C27 C28 C29 -0.5(4) . . . . ?
C33 P2 C14 C9 -142.5(3) . . . . ?
C33 P2 C14 C13 33.9(3) . . . . ?
C33 P2 C27 C28 -158.6(4) . . . . ?
C33 P2 C27 C32 31.0(4) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33A P2 C14 C9 -137.8(4) . . . . ?
C33A P2 C14 C13 38.7(4) . . . . ?
C33A P2 C27 C28 -161.0(5) . . . . ?
C33A P2 C27 C32 28.7(5) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-5
_database_code_depnum_ccdc_archive 'CCDC 1943090'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_compound-5          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during
initial data reduction.
;
# end Validation Reply Form
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 N3 P2'
_chemical_formula_sum            'C38 H29 N3 P2'
_chemical_formula_weight         589.58
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9846(4)
_cell_length_b                   17.0460(6)
_cell_length_c                   17.7261(5)
_cell_angle_alpha                111.601(3)
_cell_angle_beta                 93.453(3)
_cell_angle_gamma                110.334(3)
_cell_volume                     3082.69(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11863
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.5790
_cell_measurement_theta_min      1.8450
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61209
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.163
_exptl_special_details           
;
The diffraction data were collected in five sets of
801 frames (0.5 deg. width in omega) at phi = 36 and 108 deg. 
A scan time of 16 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.265
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  258
  2  ω    -92.50  19.00   0.50   16.00    --  -20.00 -72.00-108.00  223
  3  ω    -37.50  52.50   0.50   16.00    --  -20.00   0.00-180.00  180
  4  ω    -77.50 -11.00   0.50   16.00    --  -20.00 -72.00-180.00  133
  5  ω    -39.00 -35.50   0.50   16.00    --  -20.00 -72.00 -36.00    7
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10024
_reflns_number_total             17742
_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.

PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          4 Note

Theta min = 1.86 deg. The missing reflection are
(-1    1    0), (0    1    0), (0    -1    1), (0    0    1) which have the 
theta value of 1.83,1.40, 1.45, 1.27 deg, respectively, and therefore 
reflections were excluded.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       2266 Note

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.999         6420     6412        8
 23.01     0.550     0.999         8599     8591        8
 25.24     0.600     0.999        11169    11161        8
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999        14195    14185       10
 29.84     0.700     0.971        17713    17192      521
 31.26     0.730     0.886        20016    17742     2274
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17742
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+0.2632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.2320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C64, C63, C62, C61, C60, C32, C31, C30, C29, C28, C27, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C41(H41), C52(H52), C48(H48), C3(H3), C4(H4), C2(H2), C5(H5),
 C14(H14), C43(H43), C18(H18), C50(H50), C38(H38), C19(H19), C40(H40), C56(H56),
  C10(H10), C34(H34), C12(H12), C16(H16), C72(H72), C26(H26), C13(H13),
 C17(H17), C24(H24), C51(H51), C54(H54), C23(H23), C22(H22), C20(H20), C55(H55),
  C58(H58), C25(H25), C49(H49), C11(H11), C57(H57), C76(H76), C35(H35),
 C66(H66), C37(H37), C28(H28), C36(H36), C61(H61), C73(H73), C64(H64), C60(H60),
  C62(H62), C67(H67), C74(H74), C29(H29), C75(H75), C63(H63), C70(H70),
 C32(H32), C68(H68), C69(H69), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.15998(6) -0.17727(4) -0.06612(4) 0.02795(17) Uani 1 1 d . . . . .
P3 P 0.61059(7) 0.31873(5) 0.42703(4) 0.03168(18) Uani 1 1 d . . . . .
P2 P -0.08982(7) -0.25131(5) 0.06484(4) 0.03381(19) Uani 1 1 d . . . . .
P4 P 0.38429(7) 0.23461(5) 0.55319(4) 0.03496(19) Uani 1 1 d . . . . .
N1 N 0.06263(18) -0.33480(14) 0.08533(12) 0.0256(4) Uani 1 1 d . . . . .
N3 N 0.10348(18) -0.40355(14) -0.03063(13) 0.0295(5) Uani 1 1 d . . . . .
N6 N 0.59064(18) 0.09378(15) 0.45604(13) 0.0301(5) Uani 1 1 d . . . . .
N4 N 0.55077(18) 0.16148(14) 0.57267(12) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.12023(18) -0.38944(14) 0.04735(13) 0.0295(5) Uani 1 1 d . . . . .
N5 N 0.61232(19) 0.11004(15) 0.53479(13) 0.0305(5) Uani 1 1 d . . . . .
C1 C 0.0045(2) -0.36434(16) -0.12824(15) 0.0248(5) Uani 1 1 d . . . . .
C9 C 0.0700(2) -0.30326(17) 0.17349(15) 0.0255(5) Uani 1 1 d . . . . .
C45 C 0.5138(2) 0.13359(17) 0.44288(16) 0.0273(5) Uani 1 1 d . . . . .
C47 C 0.5637(2) 0.19533(17) 0.66157(15) 0.0264(5) Uani 1 1 d . . . . .
C39 C 0.4808(2) 0.12778(17) 0.35883(15) 0.0263(5) Uani 1 1 d . . . . .
C42 C 0.4202(2) 0.10780(18) 0.19657(16) 0.0333(6) Uani 1 1 d . . . . .
H42 H 0.3999 0.1014 0.1414 0.040 Uiso 1 1 calc R . . . .
C44 C 0.5235(2) 0.20552(17) 0.34105(15) 0.0266(5) Uani 1 1 d . . . . .
C7 C 0.0350(2) -0.35840(16) -0.04388(15) 0.0252(5) Uani 1 1 d . . . . .
C41 C 0.3791(3) 0.03237(19) 0.21447(17) 0.0376(7) Uani 1 1 d . . . . .
H41 H 0.3298 -0.0265 0.1718 0.045 Uiso 1 1 calc R . . . .
C6 C 0.0576(2) -0.28947(16) -0.14869(14) 0.0247(5) Uani 1 1 d . . . . .
C52 C 0.5128(2) 0.13590(18) 0.69730(16) 0.0325(6) Uani 1 1 d . . . . .
H52 H 0.4658 0.0725 0.6635 0.039 Uiso 1 1 calc R . . . .
C33 C -0.1674(2) -0.26379(19) -0.03306(17) 0.0335(6) Uani 1 1 d . . . . .
C48 C 0.6306(2) 0.28820(18) 0.71038(17) 0.0334(6) Uani 1 1 d . . . . .
H48 H 0.6650 0.3292 0.6854 0.040 Uiso 1 1 calc R . . . .
C3 C -0.0991(2) -0.46205(19) -0.27176(17) 0.0370(7) Uani 1 1 d . . . . .
H3 H -0.1521 -0.5207 -0.3131 0.044 Uiso 1 1 calc R . . . .
C4 C -0.0481(2) -0.38918(18) -0.29299(16) 0.0337(6) Uani 1 1 d . . . . .
H4 H -0.0657 -0.3974 -0.3490 0.040 Uiso 1 1 calc R . . . .
C2 C -0.0729(2) -0.44953(18) -0.19018(16) 0.0343(6) Uani 1 1 d . . . . .
H2 H -0.1083 -0.5000 -0.1760 0.041 Uiso 1 1 calc R . . . .
C5 C 0.0292(2) -0.30338(17) -0.23180(15) 0.0302(6) Uani 1 1 d . . . . .
H5 H 0.0634 -0.2533 -0.2467 0.036 Uiso 1 1 calc R . . . .
C71 C 0.2966(3) 0.2168(2) 0.45504(18) 0.0392(7) Uani 1 1 d . . . . .
C14 C 0.1402(2) -0.21121(18) 0.22426(16) 0.0314(6) Uani 1 1 d . . . . .
H14 H 0.1797 -0.1696 0.2010 0.038 Uiso 1 1 calc R . . . .
C43 C 0.4915(2) 0.19377(18) 0.25932(15) 0.0301(6) Uani 1 1 d . . . . .
H43 H 0.5192 0.2457 0.2464 0.036 Uiso 1 1 calc R . . . .
C18 C 0.5272(3) -0.2064(2) -0.02867(19) 0.0450(8) Uani 1 1 d . . . . .
H18 H 0.6029 -0.2112 -0.0191 0.054 Uiso 1 1 calc R . . . .
C46 C 0.4859(2) 0.17670(17) 0.51759(15) 0.0270(5) Uani 1 1 d . . . . .
C50 C 0.5977(2) 0.26095(19) 0.83193(17) 0.0351(6) Uani 1 1 d . . . . .
H50 H 0.6102 0.2834 0.8907 0.042 Uiso 1 1 calc R . . . .
C38 C -0.1426(3) -0.1849(2) -0.04702(18) 0.0401(7) Uani 1 1 d . . . . .
H38 H -0.0844 -0.1276 -0.0068 0.048 Uiso 1 1 calc R . . . .
C19 C 0.5151(3) -0.1257(2) 0.01398(18) 0.0472(8) Uani 1 1 d . . . . .
H19 H 0.5834 -0.0742 0.0528 0.057 Uiso 1 1 calc R . . . .
C40 C 0.4097(2) 0.04218(18) 0.29504(16) 0.0331(6) Uani 1 1 d . . . . .
H40 H 0.3817 -0.0105 0.3070 0.040 Uiso 1 1 calc R . . . .
C56 C 0.9986(3) 0.3329(2) 0.4906(2) 0.0497(8) Uani 1 1 d . . . . .
H56 H 1.0791 0.3379 0.5056 0.060 Uiso 1 1 calc R . . . .
C10 C 0.0116(2) -0.36403(19) 0.20561(17) 0.0352(6) Uani 1 1 d . . . . .
H10 H -0.0371 -0.4265 0.1701 0.042 Uiso 1 1 calc R . . . .
C34 C -0.2540(3) -0.3464(2) -0.09272(18) 0.0435(7) Uani 1 1 d . . . . .
H34 H -0.2722 -0.4010 -0.0842 0.052 Uiso 1 1 calc R . . . .
C15 C 0.3040(2) -0.19236(17) -0.05569(15) 0.0297(6) Uani 1 1 d . . . . .
C8 C 0.0063(2) -0.31475(16) 0.03023(15) 0.0250(5) Uani 1 1 d . . . . .
C12 C 0.0947(2) -0.24226(19) 0.34229(17) 0.0379(7) Uani 1 1 d . . . . .
H12 H 0.1037 -0.2216 0.4008 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3170(2) -0.27357(18) -0.09850(17) 0.0348(6) Uani 1 1 d . . . . .
H16 H 0.2490 -0.3254 -0.1373 0.042 Uiso 1 1 calc R . . . .
C72 C 0.2233(3) 0.1311(2) 0.39327(19) 0.0488(8) Uani 1 1 d . . . . .
H72 H 0.2207 0.0772 0.3989 0.059 Uiso 1 1 calc R . . . .
C26 C 0.2718(2) -0.10315(18) -0.17643(16) 0.0339(6) Uani 1 1 d . . . . .
H26 H 0.3144 -0.1424 -0.1849 0.041 Uiso 1 1 calc R . . . .
C13 C 0.1514(2) -0.18152(19) 0.30918(17) 0.0340(6) Uani 1 1 d . . . . .
H13 H 0.1986 -0.1188 0.3449 0.041 Uiso 1 1 calc R . . . .
C17 C 0.4284(2) -0.2806(2) -0.08563(19) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.4362 -0.3367 -0.1162 0.049 Uiso 1 1 calc R . . . .
C24 C 0.2277(3) 0.01036(19) -0.20700(17) 0.0411(7) Uani 1 1 d . . . . .
H24 H 0.2393 0.0485 -0.2361 0.049 Uiso 1 1 calc R . . . .
C53 C 0.7615(2) 0.31824(17) 0.44735(15) 0.0310(6) Uani 1 1 d . . . . .
C51 C 0.5307(2) 0.1692(2) 0.78284(17) 0.0370(6) Uani 1 1 d . . . . .
H51 H 0.4965 0.1283 0.8079 0.044 Uiso 1 1 calc R . . . .
C54 C 0.7944(2) 0.24483(19) 0.40763(17) 0.0354(6) Uani 1 1 d . . . . .
H54 H 0.7355 0.1892 0.3657 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1491(3) 0.0110(2) -0.15438(19) 0.0427(7) Uani 1 1 d . . . . .
H23 H 0.1063 0.0500 -0.1468 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1310(3) -0.04534(18) -0.11157(18) 0.0368(6) Uani 1 1 d . . . . .
H22 H 0.0770 -0.0437 -0.0745 0.044 Uiso 1 1 calc R . . . .
C20 C 0.4050(3) -0.1177(2) 0.00162(17) 0.0407(7) Uani 1 1 d . . . . .
H20 H 0.3984 -0.0612 0.0322 0.049 Uiso 1 1 calc R . . . .
C55 C 0.9119(3) 0.2521(2) 0.42860(19) 0.0440(7) Uani 1 1 d . . . . .
H55 H 0.9333 0.2018 0.4006 0.053 Uiso 1 1 calc R . . . .
C58 C 0.8500(3) 0.3975(2) 0.50870(17) 0.0420(7) Uani 1 1 d . . . . .
H58 H 0.8295 0.4482 0.5371 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2906(3) -0.04631(18) -0.21768(16) 0.0371(7) Uani 1 1 d . . . . .
H25 H 0.3466 -0.0461 -0.2534 0.045 Uiso 1 1 calc R . . . .
C21 C 0.1920(2) -0.10393(16) -0.12300(15) 0.0291(6) Uani 1 1 d . . . . .
C49 C 0.6467(2) 0.32030(19) 0.79552(17) 0.0351(6) Uani 1 1 d . . . . .
H49 H 0.6918 0.3839 0.8294 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0248(3) -0.3328(2) 0.29097(17) 0.0419(7) Uani 1 1 d . . . . .
H11 H -0.0147 -0.3744 0.3142 0.050 Uiso 1 1 calc R . . . .
C57 C 0.9667(3) 0.4048(2) 0.52964(18) 0.0492(8) Uani 1 1 d . . . . .
H57 H 1.0256 0.4604 0.5716 0.059 Uiso 1 1 calc R . . . .
C76 C 0.2983(3) 0.2940(3) 0.4458(2) 0.0540(9) Uani 1 1 d . . . . .
H76 H 0.3481 0.3533 0.4875 0.065 Uiso 1 1 calc R . . . .
C35 C -0.3143(3) -0.3507(3) -0.1645(2) 0.0513(8) Uani 1 1 d . . . . .
H35 H -0.3734 -0.4075 -0.2047 0.062 Uiso 1 1 calc R . . . .
C66 C 0.2581(3) 0.0533(2) 0.54393(19) 0.0431(7) Uani 1 1 d . . . . .
H66 H 0.3118 0.0351 0.5110 0.052 Uiso 1 1 calc R . . . .
C37 C -0.2014(3) -0.1886(3) -0.1185(2) 0.0522(9) Uani 1 1 d . . . . .
H37 H -0.1828 -0.1344 -0.1277 0.063 Uiso 1 1 calc R . . . .
C28 C -0.2352(3) -0.4322(2) 0.04994(19) 0.0443(7) Uani 1 1 d . U . . .
H28 H -0.1845 -0.4538 0.0159 0.053 Uiso 1 1 calc R . . . .
C36 C -0.2871(3) -0.2716(3) -0.1766(2) 0.0549(9) Uani 1 1 d . . . . .
H36 H -0.3279 -0.2739 -0.2255 0.066 Uiso 1 1 calc R . . . .
C61 C 0.5955(5) 0.5099(2) 0.3431(3) 0.0842(15) Uani 1 1 d . U . . .
H61 H 0.5483 0.5455 0.3478 0.101 Uiso 1 1 calc R . . . .
C59 C 0.6414(3) 0.39557(18) 0.37377(17) 0.0415(7) Uani 1 1 d . U . . .
C73 C 0.1537(3) 0.1230(3) 0.3232(2) 0.0629(11) Uani 1 1 d . . . . .
H73 H 0.1048 0.0640 0.2807 0.075 Uiso 1 1 calc R . . . .
C64 C 0.7332(3) 0.4062(2) 0.32816(18) 0.0488(8) Uani 1 1 d . U . . .
H64 H 0.7810 0.3709 0.3227 0.059 Uiso 1 1 calc R . . . .
C60 C 0.5723(3) 0.4473(2) 0.3809(2) 0.0604(10) Uani 1 1 d . U . . .
H60 H 0.5094 0.4408 0.4111 0.072 Uiso 1 1 calc R . . . .
C62 C 0.6873(5) 0.5186(3) 0.2995(3) 0.0922(18) Uani 1 1 d . U . . .
H62 H 0.7038 0.5612 0.2749 0.111 Uiso 1 1 calc R . . . .
C65 C 0.2720(2) 0.1448(2) 0.57481(17) 0.0396(7) Uani 1 1 d . . . . .
C67 C 0.1688(3) -0.0113(3) 0.5598(2) 0.0637(11) Uani 1 1 d . . . . .
H67 H 0.1610 -0.0733 0.5383 0.076 Uiso 1 1 calc R . . . .
C74 C 0.1556(3) 0.2002(4) 0.3154(2) 0.0734(13) Uani 1 1 d . . . . .
H74 H 0.1069 0.1947 0.2680 0.088 Uiso 1 1 calc R . . . .
C29 C -0.3319(3) -0.4946(3) 0.0642(3) 0.0658(11) Uani 1 1 d . U . . .
H29 H -0.3472 -0.5582 0.0406 0.079 Uiso 1 1 calc R . . . .
C27 C -0.2100(3) -0.3378(2) 0.08450(18) 0.0413(7) Uani 1 1 d . U . . .
C75 C 0.2278(4) 0.2857(4) 0.3759(3) 0.0768(13) Uani 1 1 d . . . . .
H75 H 0.2295 0.3393 0.3700 0.092 Uiso 1 1 calc R . . . .
C63 C 0.7551(4) 0.4669(2) 0.2913(2) 0.0705(13) Uani 1 1 d . U . . .
H63 H 0.8170 0.4729 0.2602 0.085 Uiso 1 1 calc R . . . .
C70 C 0.1934(4) 0.1697(3) 0.6237(3) 0.0780(13) Uani 1 1 d . . . . .
H70 H 0.2014 0.2318 0.6465 0.094 Uiso 1 1 calc R . . . .
C32 C -0.2838(4) -0.3070(3) 0.1364(3) 0.0763(13) Uani 1 1 d . U . . .
H32 H -0.2675 -0.2433 0.1623 0.092 Uiso 1 1 calc R . . . .
C68 C 0.0915(4) 0.0146(4) 0.6067(3) 0.0930(17) Uani 1 1 d . . . . .
H68 H 0.0287 -0.0303 0.6169 0.112 Uiso 1 1 calc R . . . .
C69 C 0.1017(4) 0.1028(5) 0.6393(3) 0.0994(19) Uani 1 1 d . . . . .
H69 H 0.0474 0.1195 0.6726 0.119 Uiso 1 1 calc R . . . .
C30 C -0.4054(4) -0.4636(4) 0.1129(3) 0.0987(18) Uani 1 1 d . U . . .
H30 H -0.4734 -0.5064 0.1214 0.118 Uiso 1 1 calc R . . . .
C31 C -0.3823(4) -0.3720(5) 0.1493(3) 0.105(2) Uani 1 1 d . U . . .
H31 H -0.4334 -0.3519 0.1838 0.126 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.843(2) . ?
P1 C15 1.839(3) . ?
P1 C21 1.835(3) . ?
P3 C44 1.838(2) . ?
P3 C53 1.827(3) . ?
P3 C59 1.833(3) . ?
P2 C33 1.822(3) . ?
P2 C8 1.826(2) . ?
P2 C27 1.826(3) . ?
P4 C71 1.842(3) . ?
P4 C46 1.823(2) . ?
P4 C65 1.834(3) . ?
N1 N2 1.356(3) . ?
N1 C9 1.439(3) . ?
N1 C8 1.361(3) . ?
N3 N2 1.303(3) . ?
N3 C7 1.368(3) . ?
N6 N5 1.309(3) . ?
N6 C45 1.374(3) . ?
N4 N5 1.356(3) . ?
N4 C47 1.442(3) . ?
N4 C46 1.364(3) . ?
C1 C7 1.475(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.394(3) . ?
C9 C14 1.390(3) . ?
C9 C10 1.366(4) . ?
C45 C39 1.476(3) . ?
C45 C46 1.383(3) . ?
C47 C52 1.374(4) . ?
C47 C48 1.387(3) . ?
C39 C44 1.405(3) . ?
C39 C40 1.392(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.370(4) . ?
C42 C43 1.389(3) . ?
C44 C43 1.397(3) . ?
C7 C8 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.386(4) . ?
C6 C5 1.403(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.382(4) . ?
C33 C38 1.391(4) . ?
C33 C34 1.390(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(4) . ?
C3 C2 1.381(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(3) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C71 C72 1.385(4) . ?
C71 C76 1.378(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(4) . ?
C43 H43 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.368(4) . ?
C18 C17 1.377(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(4) . ?
C50 C49 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C40 H40 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.392(4) . ?
C56 C57 1.364(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(4) . ?
C15 C16 1.381(4) . ?
C15 C20 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(4) . ?
C12 C11 1.374(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.390(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(4) . ?
C26 C21 1.386(4) . ?
C13 H13 0.9500 . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.365(4) . ?
C24 C25 1.388(4) . ?
C53 C54 1.394(4) . ?
C53 C58 1.384(3) . ?
C51 H51 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.399(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.396(4) . ?
C20 H20 0.9500 . ?
C55 H55 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.376(4) . ?
C25 H25 0.9500 . ?
C49 H49 0.9500 . ?
C11 H11 0.9500 . ?
C57 H57 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.390(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.373(5) . ?
C66 H66 0.9500 . ?
C66 C65 1.393(4) . ?
C66 C67 1.372(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(4) . ?
C28 C27 1.404(4) . ?
C36 H36 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.416(5) . ?
C61 C62 1.380(7) . ?
C59 C64 1.405(5) . ?
C59 C60 1.384(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.364(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.379(4) . ?
C60 H60 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.368(6) . ?
C65 C70 1.387(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.361(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.372(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(6) . ?
C27 C32 1.402(4) . ?
C75 H75 0.9500 . ?
C63 H63 0.9500 . ?
C70 H70 0.9500 . ?
C70 C69 1.409(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.410(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.353(7) . ?
C69 H69 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.366(7) . ?
C31 H31 0.9500 . ?

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
C15 P1 C6 101.93(11) . . ?
C21 P1 C6 101.51(11) . . ?
C21 P1 C15 100.95(12) . . ?
C53 P3 C44 103.28(11) . . ?
C53 P3 C59 100.11(14) . . ?
C59 P3 C44 102.21(12) . . ?
C33 P2 C8 102.05(11) . . ?
C33 P2 C27 100.03(13) . . ?
C27 P2 C8 98.67(12) . . ?
C46 P4 C71 102.54(12) . . ?
C46 P4 C65 98.22(12) . . ?
C65 P4 C71 99.25(13) . . ?
N2 N1 C9 120.3(2) . . ?
N2 N1 C8 111.1(2) . . ?
C8 N1 C9 128.6(2) . . ?
N2 N3 C7 109.3(2) . . ?
N5 N6 C45 109.3(2) . . ?
N5 N4 C47 119.51(19) . . ?
N5 N4 C46 111.8(2) . . ?
C46 N4 C47 128.6(2) . . ?
N3 N2 N1 107.3(2) . . ?
N6 N5 N4 106.8(2) . . ?
C6 C1 C7 122.2(2) . . ?
C2 C1 C7 117.9(2) . . ?
C2 C1 C6 119.7(2) . . ?
C14 C9 N1 118.5(2) . . ?
C10 C9 N1 119.9(2) . . ?
C10 C9 C14 121.6(2) . . ?
N6 C45 C39 119.0(2) . . ?
N6 C45 C46 108.8(2) . . ?
C46 C45 C39 132.2(2) . . ?
C52 C47 N4 120.3(2) . . ?
C52 C47 C48 120.7(2) . . ?
C48 C47 N4 119.0(2) . . ?
C44 C39 C45 121.7(2) . . ?
C40 C39 C45 118.8(2) . . ?
C40 C39 C44 119.4(2) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(2) . . ?
C43 C42 H42 120.1 . . ?
C39 C44 P3 118.71(18) . . ?
C43 C44 P3 123.0(2) . . ?
C43 C44 C39 118.2(2) . . ?
N3 C7 C1 119.0(2) . . ?
N3 C7 C8 108.6(2) . . ?
C8 C7 C1 132.4(2) . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C1 C6 P1 119.21(18) . . ?
C5 C6 P1 122.7(2) . . ?
C5 C6 C1 118.1(2) . . ?
C47 C52 H52 120.3 . . ?
C47 C52 C51 119.4(2) . . ?
C51 C52 H52 120.3 . . ?
C38 C33 P2 117.8(2) . . ?
C34 C33 P2 124.0(2) . . ?
C34 C33 C38 118.1(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.2 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C72 C71 P4 124.0(2) . . ?
C76 C71 P4 117.3(2) . . ?
C76 C71 C72 118.6(3) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 C9 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C42 C43 C44 121.5(2) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C17 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
N4 C46 P4 119.26(18) . . ?
N4 C46 C45 103.3(2) . . ?
C45 C46 P4 137.3(2) . . ?
C51 C50 H50 120.1 . . ?
C51 C50 C49 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(3) . . ?
C41 C40 H40 119.4 . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C57 C56 C55 119.2(3) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(3) . . ?
C11 C10 H10 120.6 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.3(3) . . ?
C35 C34 H34 119.3 . . ?
C16 C15 P1 124.24(19) . . ?
C16 C15 C20 118.2(2) . . ?
C20 C15 P1 117.5(2) . . ?
N1 C8 P2 119.06(18) . . ?
N1 C8 C7 103.7(2) . . ?
C7 C8 P2 137.01(19) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.7(3) . . ?
C73 C72 H72 119.6 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C21 121.2(3) . . ?
C21 C26 H26 119.4 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C54 C53 P3 125.77(19) . . ?
C58 C53 P3 116.7(2) . . ?
C58 C53 C54 117.5(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.7 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(3) . . ?
C55 C54 H54 119.6 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C53 C58 H58 119.1 . . ?
C57 C58 C53 121.8(3) . . ?
C57 C58 H58 119.1 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C21 P1 124.5(2) . . ?
C26 C21 C22 118.1(3) . . ?
C22 C21 P1 117.3(2) . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C71 C76 H76 119.7 . . ?
C71 C76 C75 120.5(4) . . ?
C75 C76 H76 119.7 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 H35 120.5 . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C67 C66 C65 121.8(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C27 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C62 C61 C60 119.3(4) . . ?
C64 C59 P3 123.3(2) . . ?
C60 C59 P3 118.0(3) . . ?
C60 C59 C64 118.7(3) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(4) . . ?
C74 C73 H73 120.1 . . ?
C59 C64 H64 119.5 . . ?
C63 C64 C59 121.1(4) . . ?
C63 C64 H64 119.5 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.1(4) . . ?
C59 C60 H60 120.0 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
C66 C65 P4 124.8(2) . . ?
C70 C65 P4 117.3(3) . . ?
C70 C65 C66 117.9(3) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 C66 119.1(4) . . ?
C68 C67 H67 120.4 . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.3(3) . . ?
C75 C74 H74 119.8 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C27 P2 124.7(2) . . ?
C32 C27 P2 116.9(3) . . ?
C32 C27 C28 118.3(3) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0(4) . . ?
C74 C75 H75 120.0 . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.8(4) . . ?
C62 C63 H63 120.1 . . ?
C65 C70 H70 120.1 . . ?
C65 C70 C69 119.9(4) . . ?
C69 C70 H70 120.1 . . ?
C27 C32 H32 120.5 . . ?
C27 C32 C31 118.9(4) . . ?
C31 C32 H32 120.5 . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.7(4) . . ?
C69 C68 H68 119.1 . . ?
C70 C69 H69 120.2 . . ?
C68 C69 C70 119.6(4) . . ?
C68 C69 H69 120.2 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 H30 119.5 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.9(4) . . ?
C30 C31 H31 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C6 C5 C4 179.7(2) . . . . ?
P1 C15 C16 C17 -178.2(2) . . . . ?
P1 C15 C20 C19 178.1(2) . . . . ?
P3 C44 C43 C42 -176.6(2) . . . . ?
P3 C53 C54 C55 -179.6(2) . . . . ?
P3 C53 C58 C57 179.7(2) . . . . ?
P3 C59 C64 C63 -178.1(2) . . . . ?
P3 C59 C60 C61 177.9(2) . . . . ?
P2 C33 C38 C37 -177.7(2) . . . . ?
P2 C33 C34 C35 176.9(2) . . . . ?
P2 C27 C32 C31 176.2(3) . . . . ?
P4 C71 C72 C73 175.8(2) . . . . ?
P4 C71 C76 C75 -175.6(3) . . . . ?
P4 C65 C70 C69 177.2(3) . . . . ?
N1 C9 C14 C13 -177.5(2) . . . . ?
N1 C9 C10 C11 177.0(2) . . . . ?
N3 C7 C8 P2 -172.9(2) . . . . ?
N3 C7 C8 N1 1.4(3) . . . . ?
N6 C45 C39 C44 -110.2(3) . . . . ?
N6 C45 C39 C40 67.0(3) . . . . ?
N6 C45 C46 P4 -173.3(2) . . . . ?
N6 C45 C46 N4 1.2(3) . . . . ?
N4 C47 C52 C51 177.2(2) . . . . ?
N4 C47 C48 C49 -177.8(2) . . . . ?
N2 N1 C9 C14 108.0(3) . . . . ?
N2 N1 C9 C10 -70.1(3) . . . . ?
N2 N1 C8 P2 174.08(16) . . . . ?
N2 N1 C8 C7 -1.4(3) . . . . ?
N2 N3 C7 C1 179.8(2) . . . . ?
N2 N3 C7 C8 -0.8(3) . . . . ?
N5 N6 C45 C39 177.3(2) . . . . ?
N5 N6 C45 C46 -0.2(3) . . . . ?
N5 N4 C47 C52 -71.1(3) . . . . ?
N5 N4 C47 C48 107.3(3) . . . . ?
N5 N4 C46 P4 173.95(17) . . . . ?
N5 N4 C46 C45 -1.7(3) . . . . ?
C1 C7 C8 P2 6.3(5) . . . . ?
C1 C7 C8 N1 -179.4(2) . . . . ?
C1 C6 C5 C4 -0.9(4) . . . . ?
C9 N1 N2 N3 -176.9(2) . . . . ?
C9 N1 C8 P2 -8.3(3) . . . . ?
C9 N1 C8 C7 176.2(2) . . . . ?
C9 C14 C13 C12 0.4(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C45 N6 N5 N4 -0.8(3) . . . . ?
C45 C39 C44 P3 -5.9(3) . . . . ?
C45 C39 C44 C43 177.8(2) . . . . ?
C45 C39 C40 C41 -178.0(2) . . . . ?
C47 N4 N5 N6 -176.0(2) . . . . ?
C47 N4 C46 P4 -8.6(3) . . . . ?
C47 N4 C46 C45 175.7(2) . . . . ?
C47 C52 C51 C50 0.6(4) . . . . ?
C47 C48 C49 C50 0.5(4) . . . . ?
C39 C45 C46 P4 9.6(5) . . . . ?
C39 C45 C46 N4 -175.9(3) . . . . ?
C39 C44 C43 C42 -0.4(4) . . . . ?
C42 C41 C40 C39 0.6(4) . . . . ?
C44 P3 C53 C54 -3.1(3) . . . . ?
C44 P3 C53 C58 178.1(2) . . . . ?
C44 P3 C59 C64 -78.6(2) . . . . ?
C44 P3 C59 C60 103.0(2) . . . . ?
C44 C39 C40 C41 -0.8(4) . . . . ?
C7 N3 N2 N1 -0.1(3) . . . . ?
C7 C1 C6 P1 -4.7(3) . . . . ?
C7 C1 C6 C5 175.8(2) . . . . ?
C7 C1 C2 C3 -175.6(2) . . . . ?
C41 C42 C43 C44 0.3(4) . . . . ?
C6 P1 C15 C16 -4.2(3) . . . . ?
C6 P1 C15 C20 178.4(2) . . . . ?
C6 P1 C21 C26 -76.8(2) . . . . ?
C6 P1 C21 C22 103.0(2) . . . . ?
C6 C1 C7 N3 -108.4(3) . . . . ?
C6 C1 C7 C8 72.5(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C52 C47 C48 C49 0.5(4) . . . . ?
C33 P2 C8 N1 -168.3(2) . . . . ?
C33 P2 C8 C7 5.3(3) . . . . ?
C33 P2 C27 C28 82.9(3) . . . . ?
C33 P2 C27 C32 -95.4(3) . . . . ?
C33 C38 C37 C36 0.8(4) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C48 C47 C52 C51 -1.1(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C3 C2 C1 0.0(4) . . . . ?
C2 C1 C7 N3 66.9(3) . . . . ?
C2 C1 C7 C8 -112.2(3) . . . . ?
C2 C1 C6 P1 -179.93(19) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C71 P4 C46 N4 -168.6(2) . . . . ?
C71 P4 C46 C45 5.2(3) . . . . ?
C71 P4 C65 C66 86.2(3) . . . . ?
C71 P4 C65 C70 -92.0(3) . . . . ?
C71 C72 C73 C74 -1.1(5) . . . . ?
C71 C76 C75 C74 0.0(5) . . . . ?
C14 C9 C10 C11 -1.0(4) . . . . ?
C43 C42 C41 C40 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.6(5) . . . . ?
C46 P4 C71 C72 60.8(3) . . . . ?
C46 P4 C71 C76 -123.7(2) . . . . ?
C46 P4 C65 C66 -18.0(3) . . . . ?
C46 P4 C65 C70 163.8(3) . . . . ?
C46 N4 N5 N6 1.7(3) . . . . ?
C46 N4 C47 C52 111.6(3) . . . . ?
C46 N4 C47 C48 -70.0(3) . . . . ?
C46 C45 C39 C44 66.6(4) . . . . ?
C46 C45 C39 C40 -116.1(3) . . . . ?
C38 C33 C34 C35 0.1(4) . . . . ?
C38 C37 C36 C35 -0.5(5) . . . . ?
C19 C18 C17 C16 -1.0(5) . . . . ?
C40 C39 C44 P3 176.94(19) . . . . ?
C40 C39 C44 C43 0.6(4) . . . . ?
C10 C9 C14 C13 0.6(4) . . . . ?
C34 C33 C38 C37 -0.6(4) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C15 P1 C6 C1 80.7(2) . . . . ?
C15 P1 C6 C5 -99.9(2) . . . . ?
C15 P1 C21 C26 28.0(2) . . . . ?
C15 P1 C21 C22 -152.3(2) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C8 P2 C33 C38 -114.4(2) . . . . ?
C8 P2 C33 C34 68.8(3) . . . . ?
C8 P2 C27 C28 -21.0(3) . . . . ?
C8 P2 C27 C32 160.6(3) . . . . ?
C8 N1 N2 N3 1.0(3) . . . . ?
C8 N1 C9 C14 -69.4(3) . . . . ?
C8 N1 C9 C10 112.5(3) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C72 C71 C76 C75 0.1(5) . . . . ?
C72 C73 C74 C75 1.2(5) . . . . ?
C13 C12 C11 C10 0.5(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C24 C23 C22 C21 -0.9(4) . . . . ?
C53 P3 C44 C39 77.7(2) . . . . ?
C53 P3 C44 C43 -106.2(2) . . . . ?
C53 P3 C59 C64 27.5(2) . . . . ?
C53 P3 C59 C60 -150.9(2) . . . . ?
C53 C54 C55 C56 0.8(5) . . . . ?
C53 C58 C57 C56 -0.7(5) . . . . ?
C51 C50 C49 C48 -1.0(4) . . . . ?
C54 C53 C58 C57 0.8(4) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C23 C22 C21 P1 -178.6(2) . . . . ?
C23 C22 C21 C26 1.2(4) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C55 C56 C57 C58 0.6(5) . . . . ?
C58 C53 C54 C55 -0.8(4) . . . . ?
C25 C26 C21 P1 179.5(2) . . . . ?
C25 C26 C21 C22 -0.2(4) . . . . ?
C25 C24 C23 C22 -0.3(4) . . . . ?
C21 P1 C6 C1 -175.37(19) . . . . ?
C21 P1 C6 C5 4.0(2) . . . . ?
C21 P1 C15 C16 -108.6(2) . . . . ?
C21 P1 C15 C20 74.0(2) . . . . ?
C21 C26 C25 C24 -1.0(4) . . . . ?
C49 C50 C51 C52 0.4(4) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C57 C56 C55 C54 -0.7(5) . . . . ?
C76 C71 C72 C73 0.4(5) . . . . ?
C66 C65 C70 C69 -1.1(5) . . . . ?
C66 C67 C68 C69 -1.2(6) . . . . ?
C28 C29 C30 C31 -2.0(6) . . . . ?
C28 C27 C32 C31 -2.3(5) . . . . ?
C61 C62 C63 C64 -1.2(5) . . . . ?
C59 P3 C44 C39 -178.7(2) . . . . ?
C59 P3 C44 C43 -2.6(3) . . . . ?
C59 P3 C53 C54 -108.4(3) . . . . ?
C59 P3 C53 C58 72.8(2) . . . . ?
C59 C64 C63 C62 0.6(5) . . . . ?
C73 C74 C75 C76 -0.7(6) . . . . ?
C64 C59 C60 C61 -0.5(4) . . . . ?
C60 C61 C62 C63 0.9(6) . . . . ?
C60 C59 C64 C63 0.2(4) . . . . ?
C62 C61 C60 C59 -0.1(5) . . . . ?
C65 P4 C71 C72 -39.9(3) . . . . ?
C65 P4 C71 C76 135.6(2) . . . . ?
C65 P4 C46 N4 -67.1(2) . . . . ?
C65 P4 C46 C45 106.7(3) . . . . ?
C65 C66 C67 C68 0.3(5) . . . . ?
C65 C70 C69 C68 0.3(7) . . . . ?
C67 C66 C65 P4 -177.3(2) . . . . ?
C67 C66 C65 C70 0.9(4) . . . . ?
C67 C68 C69 C70 0.9(7) . . . . ?
C29 C28 C27 P2 -176.6(2) . . . . ?
C29 C28 C27 C32 1.7(5) . . . . ?
C29 C30 C31 C32 1.4(7) . . . . ?
C27 P2 C33 C38 144.4(2) . . . . ?
C27 P2 C33 C34 -32.4(3) . . . . ?
C27 P2 C8 N1 -66.0(2) . . . . ?
C27 P2 C8 C7 107.6(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C27 C32 C31 C30 0.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-15
_database_code_depnum_ccdc_archive 'CCDC 1943097'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_compound-15         
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       2.28 eA-3  
RESPONSE: The alert was mainly due to there is q peak that not assigned
to any element. However, when observed closely the electron density near to the
metal center.Thus,such residual density is likely not from unaccounted atom
types.
;
# end Validation Reply Form
_audit_creation_date             2019-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 Cl2 N3 P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C39 H29 Cl4 N3 P2 Pt'
_chemical_formula_weight         938.48
_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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.5113(3)
_cell_length_b                   13.1944(5)
_cell_length_c                   25.2877(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.149(3)
_cell_angle_gamma                90
_cell_volume                     3740.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14366
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.2370
_cell_measurement_theta_min      1.9510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.035
_exptl_special_details           
;
The diffraction data were collected in seven sets of
1082 frames (0.5 deg. width in omega) at phi = 36, 108 and 180 deg. 
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29109
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.161
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -13.00   0.50   10.00    --  -20.00   0.00 108.00  194
  2  ω    -50.00  39.00   0.50   10.00    --  -20.00  72.00  36.00  178
  3  ω    -57.00  25.00   0.50   10.00    --  -20.00  72.00 108.00  164
  4  ω    -44.00 -14.00   0.50   10.00    --  -20.00  72.00 -36.00   60
  5  ω    -89.00   0.00   0.50   10.00    --  -20.00 -72.00  36.00  178
  6  ω    -56.50 -26.00   0.50   10.00    --  -20.00 -72.00 -36.00   61
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4661
_reflns_number_total             6575
_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.

PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3

This is most likely a low angle reflection. Please refer to the missing
reflections below sin(th)/lambda = 0.5

#===============================================================================
Missing Reflections (Asym. Refl. Unit) below sin(th)/lambda = 0.5
#===============================================================================
   Nr       H    K    L    sin(th)/lambda   Theta      I(calc)  I(calc)/I(max)
#-------------------------------------------------------------------------------
    1       1    0    0        0.045         1.82*    30143.85      0.14714
    2       0    1    1        0.043         1.75*     4000.21      0.01953
    3       0    0    2        0.041         1.65*    60172.56      0.29372
 
  ** Note: I(max) is the maximum I(obs) encountered in the fcf-file **
 
      Starred Reflections have a Theta below Theta(Min) =  2.16
 
                                   From CIF: Theta(Min) =  2.16
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.381
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+20.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl4A-C39
 1.74 with sigma of 0.02
 Cl4-C39 \\sim Cl4A-C39
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C30, C27, C28, C29, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl4, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cl4(0.82) H39A(0.82) H39B(0.82) H39C(0.18) H39D(0.18) Cl4A(0.18)
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39(H39C,H39D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C34(H34), C35(H35), C14(H14), C4(H4), C13(H13), C16(H16), C26(H26),
 C20(H20), C25(H25), C23(H23), C3(H3), C38(H38), C18(H18), C19(H19), C22(H22),
 C10(H10), C37(H37), C12(H12), C2(H2), C24(H24), C17(H17), C11(H11), C28(H28),
 C29(H29), C31(H31), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pt1 Pt 0.66806(3) 0.27333(3) 0.29714(2) 0.01794(13) Uani 1 1 d . U . . .
Cl1 Cl 0.7525(2) 0.25597(19) 0.22196(10) 0.0264(6) Uani 1 1 d . U . . .
P1 P 0.57396(19) 0.26443(18) 0.36635(10) 0.0170(5) Uani 1 1 d . U . . .
Cl2 Cl 0.47980(19) 0.2590(2) 0.23743(10) 0.0297(6) Uani 1 1 d . U . . .
P2 P 0.8428(2) 0.3159(2) 0.35125(10) 0.0199(5) Uani 1 1 d . U . . .
N1 N 0.8392(7) 0.5086(7) 0.4061(3) 0.035(2) Uani 1 1 d . U . . .
C5 C 0.6351(8) 0.1288(8) 0.4551(4) 0.030(2) Uani 1 1 d . U . . .
H5 H 0.5838 0.0819 0.4325 0.036 Uiso 1 1 calc R . . . .
C34 C 0.9147(8) 0.4425(7) 0.2756(4) 0.022(2) Uani 1 1 d . U . . .
H34 H 0.8321 0.4569 0.2631 0.026 Uiso 1 1 calc R . . . .
C35 C 0.9968(8) 0.4893(7) 0.2516(4) 0.024(2) Uani 1 1 d . U . . .
H35 H 0.9699 0.5347 0.2222 0.029 Uiso 1 1 calc R . . . .
N3 N 0.7770(9) 0.4711(7) 0.4765(4) 0.048(3) Uani 1 1 d . U . . .
C1 C 0.7404(8) 0.2868(8) 0.4668(4) 0.0241(19) Uani 1 1 d . U . . .
C6 C 0.6558(7) 0.2235(7) 0.4334(4) 0.0195(18) Uani 1 1 d . U . . .
C14 C 0.9987(8) 0.6010(8) 0.3779(4) 0.030(2) Uani 1 1 d . U . . .
H14 H 1.0547 0.5672 0.4057 0.036 Uiso 1 1 calc R . . . .
N2 N 0.8119(9) 0.5486(7) 0.4509(4) 0.046(3) Uani 1 1 d . U . . .
C4 C 0.6858(9) 0.1018(8) 0.5072(4) 0.035(2) Uani 1 1 d . U . . .
H4 H 0.6675 0.0379 0.5206 0.041 Uiso 1 1 calc R . . . .
C13 C 1.0367(8) 0.6717(7) 0.3447(4) 0.027(2) Uani 1 1 d . U . . .
H13 H 1.1195 0.6852 0.3492 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4563(8) 0.1687(7) 0.3521(4) 0.0218(19) Uani 1 1 d . U . . .
C16 C 0.4922(8) 0.4611(7) 0.3396(4) 0.026(2) Uani 1 1 d . U . . .
H16 H 0.5222 0.4521 0.3079 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7760(8) 0.3840(8) 0.4475(4) 0.026(2) Uani 1 1 d . U . . .
C27 C 0.9217(8) 0.2137(9) 0.3921(5) 0.0365(19) Uani 1 1 d . U . . .
C8 C 0.8185(7) 0.4076(7) 0.4027(4) 0.0197(18) Uani 1 1 d . U . . .
C33 C 0.9529(8) 0.3731(7) 0.3186(4) 0.023(2) Uani 1 1 d . U . . .
C26 C 0.3516(8) 0.1798(8) 0.3699(4) 0.029(2) Uani 1 1 d . U . . .
H26 H 0.3344 0.2419 0.3855 0.035 Uiso 1 1 calc R . . . .
C20 C 0.4658(8) 0.4000(8) 0.4256(4) 0.029(2) Uani 1 1 d . U . . .
H20 H 0.4785 0.3498 0.4532 0.034 Uiso 1 1 calc R . . . .
C36 C 1.1188(8) 0.4707(8) 0.2698(4) 0.030(2) Uani 1 1 d . U . . .
C9 C 0.8779(9) 0.5806(8) 0.3699(4) 0.029(2) Uani 1 1 d . U . . .
C15 C 0.5047(7) 0.3833(7) 0.3782(4) 0.0187(18) Uani 1 1 d . U . . .
C25 C 0.2717(8) 0.0988(8) 0.3647(4) 0.033(2) Uani 1 1 d . U . . .
H25 H 0.1995 0.1064 0.3765 0.040 Uiso 1 1 calc R . . . .
C23 C 0.3999(8) -0.0028(8) 0.3236(4) 0.032(2) Uani 1 1 d . U . . .
H23 H 0.4161 -0.0646 0.3074 0.039 Uiso 1 1 calc R . . . .
C3 C 0.7639(9) 0.1666(9) 0.5409(4) 0.038(3) Uani 1 1 d . U . . .
H3 H 0.7982 0.1488 0.5775 0.046 Uiso 1 1 calc R . . . .
C32 C 0.9033(9) 0.1166(9) 0.3701(5) 0.041(2) Uani 1 1 d . U . . .
C38 C 1.0740(8) 0.3532(7) 0.3366(4) 0.026(2) Uani 1 1 d . U . . .
H38 H 1.1009 0.3067 0.3655 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3946(8) 0.5661(8) 0.3932(4) 0.034(2) Uani 1 1 d . U . . .
H18 H 0.3563 0.6281 0.3979 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4085(8) 0.4899(8) 0.4328(4) 0.032(2) Uani 1 1 d . U . . .
H19 H 0.3788 0.4998 0.4646 0.038 Uiso 1 1 calc R . . . .
C22 C 0.4791(8) 0.0779(7) 0.3286(4) 0.026(2) Uani 1 1 d . U . . .
H22 H 0.5500 0.0709 0.3157 0.032 Uiso 1 1 calc R . . . .
C10 C 0.7963(9) 0.6294(8) 0.3300(4) 0.033(2) Uani 1 1 d . U . . .
H10 H 0.7139 0.6138 0.3246 0.039 Uiso 1 1 calc R . . . .
C37 C 1.1566(8) 0.4020(8) 0.3120(4) 0.027(2) Uani 1 1 d . U . . .
H37 H 1.2393 0.3879 0.3244 0.033 Uiso 1 1 calc R . . . .
C12 C 0.9547(9) 0.7222(8) 0.3054(5) 0.038(3) Uani 1 1 d . U . . .
H12 H 0.9811 0.7718 0.2835 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7906(9) 0.2588(8) 0.5194(4) 0.036(2) Uani 1 1 d . U . . .
H2 H 0.8451 0.3037 0.5419 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2963(9) 0.0084(8) 0.3427(4) 0.034(2) Uani 1 1 d . U . . .
H24 H 0.2424 -0.0468 0.3404 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4374(8) 0.5495(8) 0.3472(5) 0.036(2) Uani 1 1 d . U . . .
H17 H 0.4283 0.6009 0.3202 0.044 Uiso 1 1 calc R . . . .
C11 C 0.8337(9) 0.7012(8) 0.2975(5) 0.039(3) Uani 1 1 d . U . . .
H11 H 0.7772 0.7357 0.2701 0.047 Uiso 1 1 calc R . . . .
C28 C 1.0014(9) 0.2316(10) 0.4414(5) 0.045(2) Uani 1 1 d . U . . .
H28 H 1.0130 0.2984 0.4556 0.054 Uiso 1 1 calc R . . . .
C29 C 1.0647(10) 0.1503(10) 0.4699(5) 0.052(2) Uani 1 1 d . U . . .
H29 H 1.1201 0.1618 0.5034 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9681(10) 0.0370(10) 0.4004(5) 0.053(2) Uani 1 1 d . U . . .
H31 H 0.9578 -0.0304 0.3869 0.063 Uiso 1 1 calc R . . . .
C30 C 1.0466(10) 0.0561(11) 0.4496(5) 0.057(3) Uani 1 1 d . U . . .
H30 H 1.0888 0.0012 0.4695 0.068 Uiso 1 1 calc R . . . .
Cl3 Cl 0.2836(3) 0.3844(3) 0.10750(13) 0.0540(8) Uani 1 1 d . U . . .
Cl4 Cl 0.4306(5) 0.3137(4) 0.0373(2) 0.0842(17) Uani 0.82 1 d D U P A 1
C39 C 0.3769(11) 0.2886(9) 0.0944(5) 0.054(3) Uani 1 1 d D U . . .
H39A H 0.4449 0.2808 0.1261 0.065 Uiso 0.82 1 calc R . P A 1
H39B H 0.3324 0.2238 0.0893 0.065 Uiso 0.82 1 calc R . P A 1
H39C H 0.4372 0.3188 0.0768 0.065 Uiso 0.18 1 calc R . P A 2
H39D H 0.4198 0.2591 0.1294 0.065 Uiso 0.18 1 calc R . P A 2
Cl4A Cl 0.3069(18) 0.1945(15) 0.0546(8) 0.079(6) Uani 0.18 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.335(2) . ?
Pt1 P1 2.261(2) . ?
Pt1 Cl2 2.350(2) . ?
Pt1 P2 2.232(2) . ?
P1 C6 1.824(9) . ?
P1 C21 1.827(9) . ?
P1 C15 1.815(9) . ?
P2 C27 1.812(11) . ?
P2 C8 1.842(9) . ?
P2 C33 1.826(9) . ?
N1 N2 1.350(11) . ?
N1 C8 1.353(12) . ?
N1 C9 1.458(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(13) . ?
C5 C4 1.363(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(12) . ?
C34 C33 1.413(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(12) . ?
N3 N2 1.322(12) . ?
N3 C7 1.362(13) . ?
C1 C6 1.409(13) . ?
C1 C7 1.463(13) . ?
C1 C2 1.376(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.391(13) . ?
C14 C9 1.385(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(14) . ?
C21 C26 1.386(12) . ?
C21 C22 1.389(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(13) . ?
C16 C17 1.360(13) . ?
C7 C8 1.370(12) . ?
C27 C32 1.395(16) . ?
C27 C28 1.389(15) . ?
C33 C38 1.390(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.396(13) . ?
C20 H20 0.9500 . ?
C20 C15 1.389(12) . ?
C20 C19 1.390(13) . ?
C36 C37 1.393(14) . ?
C9 C10 1.372(14) . ?
C25 H25 0.9500 . ?
C25 C24 1.374(14) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(13) . ?
C23 C24 1.391(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.395(14) . ?
C32 C31 1.408(15) . ?
C38 H38 0.9500 . ?
C38 C37 1.404(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(14) . ?
C18 C17 1.380(14) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(14) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.390(13) . ?
C2 H2 0.9500 . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.401(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.343(18) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(17) . ?
C30 H30 0.9500 . ?
Cl3 C39 1.740(11) . ?
Cl4 C39 1.727(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 Cl4A 1.683(13) . ?

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
Cl1 Pt1 Cl2 87.87(8) . . ?
P1 Pt1 Cl1 170.59(9) . . ?
P1 Pt1 Cl2 87.65(8) . . ?
P2 Pt1 Cl1 92.29(8) . . ?
P2 Pt1 P1 93.55(8) . . ?
P2 Pt1 Cl2 170.01(10) . . ?
C6 P1 Pt1 119.8(3) . . ?
C6 P1 C21 100.5(4) . . ?
C21 P1 Pt1 110.4(3) . . ?
C15 P1 Pt1 112.9(3) . . ?
C15 P1 C6 104.9(4) . . ?
C15 P1 C21 107.2(4) . . ?
C27 P2 Pt1 115.3(4) . . ?
C27 P2 C8 102.8(5) . . ?
C27 P2 C33 104.8(4) . . ?
C8 P2 Pt1 109.8(3) . . ?
C33 P2 Pt1 116.6(3) . . ?
C33 P2 C8 106.3(4) . . ?
N2 N1 C8 111.6(8) . . ?
N2 N1 C9 115.7(8) . . ?
C8 N1 C9 132.6(8) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(10) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.3(8) . . ?
C33 C34 H34 119.9 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(9) . . ?
C36 C35 H35 119.5 . . ?
N2 N3 C7 110.8(8) . . ?
C6 C1 C7 121.9(9) . . ?
C2 C1 C6 120.1(9) . . ?
C2 C1 C7 118.0(9) . . ?
C5 C6 P1 121.9(7) . . ?
C5 C6 C1 116.6(9) . . ?
C1 C6 P1 121.5(7) . . ?
C13 C14 H14 120.5 . . ?
C9 C14 H14 120.5 . . ?
C9 C14 C13 119.0(10) . . ?
N3 N2 N1 105.3(8) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C3 C4 H4 119.7 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.1(9) . . ?
C12 C13 H13 119.9 . . ?
C26 C21 P1 121.6(8) . . ?
C26 C21 C22 119.5(9) . . ?
C22 C21 P1 118.5(7) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.5(10) . . ?
N3 C7 C1 122.0(8) . . ?
N3 C7 C8 107.1(9) . . ?
C8 C7 C1 130.9(9) . . ?
C32 C27 P2 116.5(9) . . ?
C28 C27 P2 121.9(9) . . ?
C28 C27 C32 121.5(10) . . ?
N1 C8 P2 129.7(7) . . ?
N1 C8 C7 105.2(8) . . ?
C7 C8 P2 125.1(7) . . ?
C34 C33 P2 119.3(7) . . ?
C38 C33 P2 121.5(7) . . ?
C38 C33 C34 119.2(8) . . ?
C21 C26 H26 120.3 . . ?
C21 C26 C25 119.5(10) . . ?
C25 C26 H26 120.3 . . ?
C15 C20 H20 119.8 . . ?
C15 C20 C19 120.4(10) . . ?
C19 C20 H20 119.8 . . ?
C37 C36 C35 118.9(9) . . ?
C14 C9 N1 118.3(10) . . ?
C10 C9 N1 120.8(9) . . ?
C10 C9 C14 120.9(9) . . ?
C16 C15 P1 119.9(7) . . ?
C20 C15 P1 121.3(7) . . ?
C20 C15 C16 118.8(9) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(9) . . ?
C24 C25 H25 119.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.9(10) . . ?
C24 C23 H23 120.5 . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.0(10) . . ?
C2 C3 H3 121.0 . . ?
C27 C32 C31 117.1(12) . . ?
C33 C38 H38 120.1 . . ?
C33 C38 C37 119.9(9) . . ?
C37 C38 H38 120.1 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(10) . . ?
C20 C19 C18 119.8(10) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(9) . . ?
C23 C22 H22 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(9) . . ?
C11 C10 H10 119.9 . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.5(10) . . ?
C11 C12 H12 119.7 . . ?
C1 C2 C3 121.9(10) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C25 C24 C23 120.3(10) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C16 C17 C18 121.4(11) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C10 C11 C12 119.2(11) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(13) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(13) . . ?
C30 C29 H29 120.2 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.5(13) . . ?
C30 C31 H31 119.7 . . ?
C29 C30 C31 121.7(13) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
Cl3 C39 H39A 109.2 . . ?
Cl3 C39 H39B 109.2 . . ?
Cl3 C39 H39C 108.6 . . ?
Cl3 C39 H39D 108.6 . . ?
Cl4 C39 Cl3 111.9(7) . . ?
Cl4 C39 H39A 109.2 . . ?
Cl4 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
H39C C39 H39D 107.6 . . ?
Cl4A C39 Cl3 114.7(11) . . ?
Cl4A C39 H39C 108.6 . . ?
Cl4A C39 H39D 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-14
_database_code_depnum_ccdc_archive 'CCDC 1943092'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_compound-14         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 6 Note
RESPONSE: The reflections are missing due to low angle diffraction.
Theta min is 2.39 deg. The missing reflection are
(-1    0    1), (1    0    1), (-1   1    1), (0   1    1), (0    0    2)
(0    1    2) which have the theta value of 1.82,
2.16, 2.39, 1.76, 1.65, 2.27 deg, respectively, and therefore 
reflections were excluded.
;
_vrf_PLAT911_compound-14         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during
initial data reduction.
;
# end Validation Reply Form
_audit_creation_date             2019-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 Cl2 N3 P2 Pd, 1(C H2 Cl2)'
_chemical_formula_sum            'C39 H31 Cl4 N3 P2 Pd'
_chemical_formula_weight         851.81
_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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   11.5130(2)
_cell_length_b                   13.1004(2)
_cell_length_c                   25.2960(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.1600(10)
_cell_angle_gamma                90
_cell_volume                     3715.07(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    62576
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2820
_cell_measurement_theta_min      2.1440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84201
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.128
_exptl_special_details           
;
The diffraction data were collected in 13 sets of
2026 frames (0.5 deg. width in omega) at phi = 36 and 108 deg. 
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            98012
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10690
_reflns_number_total             11376
_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.
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        640 Note
The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below
#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.998         3888     3880        8
 23.01     0.550     0.998         5183     5175        8
 25.24     0.600     0.999         6724     6716        8
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999         8527     8519        8
 29.84     0.700     0.995        10671    10615       56
 31.18     0.728     0.946        12024    11376      648
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         11376
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+2.3111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C1S-Cl11 = C1S-Cl12
 1.76701 with sigma of 0.02
 C1T-Cl21 = C1T-Cl22
 1.76701 with sigma of 0.02
 C1U-Cl31 = C1U-Cl32
 1.76701 with sigma of 0.02
 Cl11-Cl12 = Cl21-Cl22 = Cl31-Cl32
 2.885527 with sigma of 0.02
3. Rigid bond restraints
 C33, C34, C35, C36, C37, C38, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl11, Cl12, C1T, Cl21, Cl22, C1U, Cl31, Cl32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C33A \\sim C34A
\\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Cl11 \\sim Cl12 \\sim C1T \\sim Cl21 \\sim Cl22 \\sim C1U \\sim Cl31 \\sim
Cl32: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(C1S)+Sof(H1SA)+Sof(H1SB)+Sof(Cl11)+Sof(Cl12)]+1*[Sof(C1T)+Sof(H1TA)+
 Sof(H1TB)+Sof(Cl21)+Sof(Cl22)]+1*[Sof(C1U)+Sof(H1UA)+Sof(H1UB)+Sof(Cl31)+
 Sof(Cl32)]=1 with esd of 0.0001
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1.633*FVAR(2)
 Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(Cl11)=Sof(Cl12)=FVAR(2)
 Sof(C1T)=Sof(H1TA)=Sof(H1TB)=Sof(Cl21)=Sof(Cl22)=FVAR(3)
 Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(Cl31)=Sof(Cl32)=FVAR(4)
 Sof(C33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(5)
 Sof(C33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=
 Sof(H37)=Sof(C38)=Sof(H38)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C1T(H1TA,H1TB), C1U(H1UA,H1UB)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C34A(H34A),
 C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A)
6.c Fitted hexagon refined as free rotating group:
 C33(C34,C35,C36,C37,C38), C33A(C34A,C35A,C36A,C37A,C38A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.63000(2) 0.72667(2) 0.29656(2) 0.01520(3) Uani 1 1 d . . . . .
Cl1 Cl 0.46791(3) 0.74761(3) 0.22307(2) 0.02501(6) Uani 1 1 d . . . . .
Cl2 Cl 0.76061(3) 0.73827(3) 0.23810(2) 0.02561(7) Uani 1 1 d . . . . .
P1 P 0.79368(3) 0.73602(2) 0.36614(2) 0.01537(6) Uani 1 1 d . . . . .
P2 P 0.50935(3) 0.68245(2) 0.35124(2) 0.01623(6) Uani 1 1 d . . . . .
N1 N 0.56981(11) 0.48851(10) 0.40518(5) 0.0282(3) Uani 1 1 d . . . . .
N2 N 0.64356(14) 0.44965(11) 0.45043(6) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.70552(13) 0.52566(11) 0.47620(6) 0.0390(3) Uani 1 1 d . . . . .
C1 C 0.72870(12) 0.71201(11) 0.46695(5) 0.0228(2) Uani 1 1 d . . . . .
C6 C 0.77767(11) 0.77685(9) 0.43364(5) 0.0185(2) Uani 1 1 d . . . . .
C5 C 0.82204(12) 0.87182(10) 0.45439(5) 0.0238(2) Uani 1 1 d . . . . .
H5 H 0.8527 0.9178 0.4319 0.029 Uiso 1 1 calc R . . . .
C4 C 0.82191(14) 0.89977(12) 0.50746(6) 0.0312(3) Uani 1 1 d . . . . .
H4 H 0.8516 0.9647 0.5208 0.037 Uiso 1 1 calc R . . . .
C3 C 0.77869(15) 0.83312(14) 0.54065(6) 0.0357(3) Uani 1 1 d . . . . .
H3 H 0.7812 0.8510 0.5773 0.043 Uiso 1 1 calc R . . . .
C2 C 0.73168(15) 0.74028(14) 0.52031(6) 0.0332(3) Uani 1 1 d . . . . .
H2 H 0.7009 0.6950 0.5431 0.040 Uiso 1 1 calc R . . . .
C7 C 0.67375(12) 0.61342(11) 0.44765(5) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.58485(11) 0.59161(10) 0.40211(5) 0.0200(2) Uani 1 1 d . . . . .
C9 C 0.49349(12) 0.41752(10) 0.36998(6) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.38111(13) 0.39811(11) 0.37866(6) 0.0262(3) Uani 1 1 d . . . . .
H10 H 0.3535 0.4328 0.4065 0.031 Uiso 1 1 calc R . . . .
C11 C 0.30968(13) 0.32695(11) 0.34587(6) 0.0277(3) Uani 1 1 d . . . . .
H11 H 0.2320 0.3128 0.3509 0.033 Uiso 1 1 calc R . . . .
C12 C 0.35143(14) 0.27643(11) 0.30574(7) 0.0303(3) Uani 1 1 d . . . . .
H12 H 0.3022 0.2275 0.2835 0.036 Uiso 1 1 calc R . . . .
C13 C 0.46465(14) 0.29667(13) 0.29775(7) 0.0340(3) Uani 1 1 d . . . . .
H13 H 0.4926 0.2617 0.2702 0.041 Uiso 1 1 calc R . . . .
C14 C 0.53689(13) 0.36814(12) 0.33018(7) 0.0310(3) Uani 1 1 d . . . . .
H14 H 0.6144 0.3827 0.3251 0.037 Uiso 1 1 calc R . . . .
C15 C 0.87243(10) 0.61557(9) 0.37802(5) 0.0187(2) Uani 1 1 d . . . . .
C16 C 0.96024(12) 0.59798(11) 0.42531(6) 0.0255(3) Uani 1 1 d . . . . .
H16 H 0.9777 0.6488 0.4528 0.031 Uiso 1 1 calc R . . . .
C17 C 1.02201(14) 0.50589(13) 0.43211(6) 0.0324(3) Uani 1 1 d . . . . .
H17 H 1.0828 0.4943 0.4639 0.039 Uiso 1 1 calc R . . . .
C18 C 0.99477(14) 0.43104(12) 0.39252(7) 0.0337(3) Uani 1 1 d . . . . .
H18 H 1.0370 0.3682 0.3974 0.040 Uiso 1 1 calc R . . . .
C19 C 0.90665(13) 0.44709(11) 0.34600(7) 0.0297(3) Uani 1 1 d . . . . .
H19 H 0.8878 0.3951 0.3192 0.036 Uiso 1 1 calc R . . . .
C20 C 0.84583(11) 0.53929(10) 0.33855(6) 0.0227(2) Uani 1 1 d . . . . .
H20 H 0.7858 0.5506 0.3065 0.027 Uiso 1 1 calc R . . . .
C21 C 0.89617(11) 0.83238(10) 0.35217(5) 0.0189(2) Uani 1 1 d . . . . .
C22 C 1.01921(11) 0.82152(11) 0.37024(6) 0.0247(3) Uani 1 1 d . . . . .
H22 H 1.0519 0.7592 0.3862 0.030 Uiso 1 1 calc R . . . .
C23 C 1.09406(13) 0.90246(13) 0.36474(6) 0.0314(3) Uani 1 1 d . . . . .
H23 H 1.1780 0.8948 0.3766 0.038 Uiso 1 1 calc R . . . .
C24 C 1.04717(14) 0.99347(12) 0.34223(6) 0.0309(3) Uani 1 1 d . . . . .
H24 H 1.0987 1.0487 0.3393 0.037 Uiso 1 1 calc R . . . .
C25 C 0.92434(14) 1.00460(11) 0.32380(6) 0.0295(3) Uani 1 1 d . . . . .
H25 H 0.8921 1.0673 0.3082 0.035 Uiso 1 1 calc R . . . .
C26 C 0.84928(12) 0.92393(11) 0.32824(6) 0.0250(3) Uani 1 1 d . . . . .
H26 H 0.7656 0.9310 0.3149 0.030 Uiso 1 1 calc R . . . .
C27 C 0.36742(10) 0.62418(10) 0.31917(5) 0.0180(2) Uani 1 1 d . . . . .
C28 C 0.36192(11) 0.55668(10) 0.27593(5) 0.0199(2) Uani 1 1 d . . . . .
H28 H 0.4312 0.5438 0.2626 0.024 Uiso 1 1 calc R . . . .
C29 C 0.25544(12) 0.50852(11) 0.25252(5) 0.0246(2) Uani 1 1 d . . . . .
H29 H 0.2521 0.4620 0.2234 0.030 Uiso 1 1 calc R . . . .
C30 C 0.15346(12) 0.52811(12) 0.27151(6) 0.0290(3) Uani 1 1 d . . . . .
H30 H 0.0808 0.4946 0.2556 0.035 Uiso 1 1 calc R . . . .
C31 C 0.15782(12) 0.59633(12) 0.31356(6) 0.0296(3) Uani 1 1 d . . . . .
H31 H 0.0877 0.6104 0.3261 0.036 Uiso 1 1 calc R . . . .
C32 C 0.26460(11) 0.64465(11) 0.33767(6) 0.0243(2) Uani 1 1 d . . . . .
H32 H 0.2673 0.6914 0.3666 0.029 Uiso 1 1 calc R . . . .
C33 C 0.4707(6) 0.7891(3) 0.38970(19) 0.0233(8) Uani 0.625(13) 1 d . U P A 1
C34 C 0.4649(5) 0.8842(3) 0.36484(19) 0.0280(7) Uani 0.625(13) 1 d G U P A 1
H34 H 0.4833 0.8907 0.3302 0.034 Uiso 0.625(13) 1 calc R . P A 1
C35 C 0.4323(4) 0.9697(3) 0.3906(3) 0.0392(9) Uani 0.625(13) 1 d G U P A 1
H35 H 0.4283 1.0346 0.3736 0.047 Uiso 0.625(13) 1 calc R . P A 1
C36 C 0.4054(3) 0.9601(4) 0.4412(2) 0.0445(11) Uani 0.625(13) 1 d G U P A 1
H36 H 0.3830 1.0185 0.4588 0.053 Uiso 0.625(13) 1 calc R . P A 1
C37 C 0.4111(4) 0.8650(5) 0.46608(17) 0.0437(11) Uani 0.625(13) 1 d G U P A 1
H37 H 0.3928 0.8585 0.5007 0.052 Uiso 0.625(13) 1 calc R . P A 1
C38 C 0.4438(6) 0.7795(4) 0.44032(18) 0.0350(8) Uani 0.625(13) 1 d G U P A 1
H38 H 0.4478 0.7145 0.4573 0.042 Uiso 0.625(13) 1 calc R . P A 1
C33A C 0.4731(10) 0.7797(5) 0.3952(3) 0.0267(14) Uani 0.375(13) 1 d . U P A 2
C34A C 0.4686(8) 0.8813(6) 0.3790(4) 0.0332(13) Uani 0.375(13) 1 d G U P A 2
H34A H 0.4904 0.8997 0.3463 0.040 Uiso 0.375(13) 1 calc R . P A 2
C35A C 0.4322(6) 0.9560(5) 0.4108(4) 0.0381(13) Uani 0.375(13) 1 d G U P A 2
H35A H 0.4292 1.0255 0.3998 0.046 Uiso 0.375(13) 1 calc R . P A 2
C36A C 0.4003(5) 0.9291(7) 0.4588(4) 0.0409(15) Uani 0.375(13) 1 d G U P A 2
H36A H 0.3755 0.9802 0.4805 0.049 Uiso 0.375(13) 1 calc R . P A 2
C37A C 0.4048(7) 0.8275(7) 0.4749(3) 0.0425(14) Uani 0.375(13) 1 d G U P A 2
H37A H 0.3830 0.8091 0.5077 0.051 Uiso 0.375(13) 1 calc R . P A 2
C38A C 0.4412(9) 0.7528(6) 0.4431(3) 0.0308(12) Uani 0.375(13) 1 d G U P A 2
H38A H 0.4442 0.6834 0.4542 0.037 Uiso 0.375(13) 1 calc R . P A 2
C1S C 1.2224(4) 0.7847(6) 0.59310(19) 0.0449(11) Uani 0.815(3) 1 d D . P B 1
H1SA H 1.2640 0.7226 0.5848 0.054 Uiso 0.815(3) 1 calc R . P B 1
H1SB H 1.1905 0.7707 0.6256 0.054 Uiso 0.815(3) 1 calc R . P B 1
Cl11 Cl 1.3246(2) 0.88825(12) 0.60653(9) 0.0424(3) Uani 0.815(3) 1 d D U P B 1
Cl12 Cl 1.1057(2) 0.81450(16) 0.53821(10) 0.0832(8) Uani 0.815(3) 1 d D U P B 1
C1T C 1.201(3) 0.787(3) 0.5964(10) 0.040(4) Uani 0.113(3) 1 d D U P C 2
H1TA H 1.2235 0.7166 0.6079 0.048 Uiso 0.113(3) 1 calc R . P C 2
H1TB H 1.1478 0.8137 0.6191 0.048 Uiso 0.113(3) 1 calc R . P C 2
Cl21 Cl 1.3290(13) 0.8641(7) 0.6052(6) 0.0296(16) Uani 0.113(3) 1 d D U P C 2
Cl22 Cl 1.1248(15) 0.7887(12) 0.5278(6) 0.066(3) Uani 0.113(3) 1 d D U P C 2
C1U C 1.204(4) 0.803(4) 0.5936(19) 0.039(4) Uani 0.0717(13) 1 d D U P D 3
H1UA H 1.2653 0.8579 0.5989 0.047 Uiso 0.0717(13) 1 calc R . P D 3
H1UB H 1.1979 0.7787 0.6298 0.047 Uiso 0.0717(13) 1 calc R . P D 3
Cl31 Cl 1.2479(5) 0.7016(4) 0.5564(2) 0.0294(12) Uani 0.0717(13) 1 d D U P D 3
Cl32 Cl 1.0642(6) 0.8541(6) 0.5586(3) 0.0501(19) Uani 0.0717(13) 1 d D U P D 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3311(3) . ?
Pd1 Cl2 2.3417(3) . ?
Pd1 P1 2.2703(3) . ?
Pd1 P2 2.2480(3) . ?
P1 C6 1.8382(13) . ?
P1 C15 1.8105(13) . ?
P1 C21 1.8168(12) . ?
P2 C8 1.8216(13) . ?
P2 C27 1.8186(12) . ?
P2 C33 1.815(3) . ?
P2 C33A 1.802(5) . ?
N1 N2 1.3592(17) . ?
N1 C8 1.3662(17) . ?
N1 C9 1.4401(17) . ?
N2 N3 1.3091(19) . ?
N3 C7 1.3627(19) . ?
C1 C6 1.4021(18) . ?
C1 C2 1.3925(19) . ?
C1 C7 1.4718(19) . ?
C6 C5 1.4007(18) . ?
C5 H5 0.9500 . ?
C5 C4 1.3917(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(2) . ?
C2 H2 0.9500 . ?
C7 C8 1.3853(17) . ?
C9 C10 1.3844(19) . ?
C9 C14 1.382(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3865(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3985(17) . ?
C15 C20 1.3965(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3873(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.3932(17) . ?
C21 C26 1.3955(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.3932(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3857(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3967(17) . ?
C27 C32 1.3944(17) . ?
C28 H28 0.9500 . ?
C28 C29 1.3860(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.3938(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9500 . ?
C36A C37A 1.3900 . ?
C37A H37A 0.9500 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl11 1.777(7) . ?
C1S Cl12 1.743(4) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T Cl21 1.76(2) . ?
C1T Cl22 1.76(2) . ?
C1U H1UA 0.9900 . ?
C1U H1UB 0.9900 . ?
C1U Cl31 1.77(2) . ?
C1U Cl32 1.78(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
Cl1 Pd1 Cl2 90.077(12) . . ?
P1 Pd1 Cl1 169.880(12) . . ?
P1 Pd1 Cl2 86.968(11) . . ?
P2 Pd1 Cl1 91.515(11) . . ?
P2 Pd1 Cl2 168.786(13) . . ?
P2 Pd1 P1 93.261(11) . . ?
C6 P1 Pd1 119.66(4) . . ?
C15 P1 Pd1 112.18(4) . . ?
C15 P1 C6 104.58(6) . . ?
C15 P1 C21 108.36(6) . . ?
C21 P1 Pd1 110.36(4) . . ?
C21 P1 C6 100.68(6) . . ?
C8 P2 Pd1 109.92(4) . . ?
C27 P2 Pd1 116.87(4) . . ?
C27 P2 C8 106.06(6) . . ?
C33 P2 Pd1 113.12(17) . . ?
C33 P2 C8 105.07(18) . . ?
C33 P2 C27 104.9(2) . . ?
C33A P2 Pd1 117.4(3) . . ?
C33A P2 C8 99.6(3) . . ?
C33A P2 C27 105.1(4) . . ?
N2 N1 C8 110.81(11) . . ?
N2 N1 C9 117.07(12) . . ?
C8 N1 C9 132.12(11) . . ?
N3 N2 N1 107.43(12) . . ?
N2 N3 C7 109.13(12) . . ?
C6 C1 C7 122.24(12) . . ?
C2 C1 C6 119.79(13) . . ?
C2 C1 C7 117.97(12) . . ?
C1 C6 P1 121.40(10) . . ?
C5 C6 P1 120.10(10) . . ?
C5 C6 C1 118.37(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.98(13) . . ?
C4 C5 H5 119.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.00(14) . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.2 . . ?
C4 C3 C2 119.67(13) . . ?
C2 C3 H3 120.2 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.07(14) . . ?
C3 C2 H2 119.5 . . ?
N3 C7 C1 121.42(12) . . ?
N3 C7 C8 108.97(12) . . ?
C8 C7 C1 129.58(13) . . ?
N1 C8 P2 129.77(10) . . ?
N1 C8 C7 103.64(11) . . ?
C7 C8 P2 126.59(10) . . ?
C10 C9 N1 118.76(13) . . ?
C14 C9 N1 118.81(13) . . ?
C14 C9 C10 122.37(13) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.49(14) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.11(13) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.57(14) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.86(15) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 118.58(14) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 P1 121.52(10) . . ?
C20 C15 P1 119.01(9) . . ?
C20 C15 C16 119.46(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.89(13) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.95(14) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.58(14) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.83(14) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.28(13) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P1 121.47(10) . . ?
C22 C21 C26 119.61(12) . . ?
C26 C21 P1 118.52(9) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.69(14) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.46(14) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.12(13) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.84(14) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.25(13) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 P2 119.41(9) . . ?
C32 C27 P2 120.99(10) . . ?
C32 C27 C28 119.60(11) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.05(12) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.19(13) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.01(12) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.29(13) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.84(13) . . ?
C31 C32 H32 120.1 . . ?
C34 C33 P2 116.1(2) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 P2 123.9(2) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C37 C38 H38 120.0 . . ?
C34A C33A P2 119.6(4) . . ?
C34A C33A C38A 120.0 . . ?
C38A C33A P2 120.2(4) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl11 C1S H1SA 109.7 . . ?
Cl11 C1S H1SB 109.7 . . ?
Cl12 C1S H1SA 109.7 . . ?
Cl12 C1S H1SB 109.7 . . ?
Cl12 C1S Cl11 109.8(4) . . ?
H1TA C1T H1TB 108.2 . . ?
Cl21 C1T H1TA 109.8 . . ?
Cl21 C1T H1TB 109.8 . . ?
Cl22 C1T H1TA 109.8 . . ?
Cl22 C1T H1TB 109.8 . . ?
Cl22 C1T Cl21 109.6(14) . . ?
H1UA C1U H1UB 108.1 . . ?
Cl31 C1U H1UA 109.5 . . ?
Cl31 C1U H1UB 109.5 . . ?
Cl31 C1U Cl32 110.5(14) . . ?
Cl32 C1U H1UA 109.5 . . ?
Cl32 C1U H1UB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 Cl22 0.95 2.89 3.784(12) 156.7 .
C20 H20 Cl2 0.95 2.98 3.6166(14) 125.4 .
C1S H1SB Cl2 0.99 2.78 3.606(5) 141.4 4_676
C1U H1UB Cl2 0.99 2.68 3.61(6) 156.1 4_676

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C6 C1 74.28(11) . . . . ?
Pd1 P1 C6 C5 -110.06(10) . . . . ?
Pd1 P1 C15 C16 -166.57(10) . . . . ?
Pd1 P1 C15 C20 14.42(11) . . . . ?
Pd1 P1 C21 C22 -146.89(10) . . . . ?
Pd1 P1 C21 C26 40.46(11) . . . . ?
Pd1 P2 C8 N1 -104.08(13) . . . . ?
Pd1 P2 C8 C7 75.60(13) . . . . ?
Pd1 P2 C27 C28 37.50(11) . . . . ?
Pd1 P2 C27 C32 -143.52(10) . . . . ?
Pd1 P2 C33 C34 30.8(3) . . . . ?
Pd1 P2 C33 C38 -151.3(2) . . . . ?
Pd1 P2 C33A C34A 30.0(6) . . . . ?
Pd1 P2 C33A C38A -154.7(3) . . . . ?
P1 C6 C5 C4 -173.33(11) . . . . ?
P1 C15 C16 C17 -177.58(11) . . . . ?
P1 C15 C20 C19 178.54(11) . . . . ?
P1 C21 C22 C23 -171.93(11) . . . . ?
P1 C21 C26 C25 171.03(11) . . . . ?
P2 C27 C28 C29 177.39(10) . . . . ?
P2 C27 C32 C31 -177.83(11) . . . . ?
P2 C33 C34 C35 177.9(4) . . . . ?
P2 C33 C38 C37 -177.8(5) . . . . ?
P2 C33A C34A C35A 175.3(8) . . . . ?
P2 C33A C38A C37A -175.3(8) . . . . ?
N1 N2 N3 C7 -0.8(2) . . . . ?
N1 C9 C10 C11 -177.71(13) . . . . ?
N1 C9 C14 C13 177.44(14) . . . . ?
N2 N1 C8 P2 -179.22(12) . . . . ?
N2 N1 C8 C7 1.05(17) . . . . ?
N2 N1 C9 C10 90.43(18) . . . . ?
N2 N1 C9 C14 -86.95(18) . . . . ?
N2 N3 C7 C1 179.82(15) . . . . ?
N2 N3 C7 C8 1.5(2) . . . . ?
N3 C7 C8 P2 178.72(11) . . . . ?
N3 C7 C8 N1 -1.53(16) . . . . ?
C1 C6 C5 C4 2.5(2) . . . . ?
C1 C7 C8 P2 0.6(2) . . . . ?
C1 C7 C8 N1 -179.65(14) . . . . ?
C6 P1 C15 C16 -35.41(12) . . . . ?
C6 P1 C15 C20 145.59(10) . . . . ?
C6 P1 C21 C22 85.73(11) . . . . ?
C6 P1 C21 C26 -86.92(11) . . . . ?
C6 C1 C2 C3 2.2(2) . . . . ?
C6 C1 C7 N3 129.12(16) . . . . ?
C6 C1 C7 C8 -53.0(2) . . . . ?
C6 C5 C4 C3 0.6(2) . . . . ?
C5 C4 C3 C2 -2.4(3) . . . . ?
C4 C3 C2 C1 0.9(3) . . . . ?
C2 C1 C6 P1 171.90(12) . . . . ?
C2 C1 C6 C5 -3.8(2) . . . . ?
C2 C1 C7 N3 -50.6(2) . . . . ?
C2 C1 C7 C8 127.29(17) . . . . ?
C7 C1 C6 P1 -7.84(18) . . . . ?
C7 C1 C6 C5 176.43(13) . . . . ?
C7 C1 C2 C3 -178.06(16) . . . . ?
C8 P2 C27 C28 -85.41(11) . . . . ?
C8 P2 C27 C32 93.56(12) . . . . ?
C8 P2 C33 C34 150.7(2) . . . . ?
C8 P2 C33 C38 -31.4(3) . . . . ?
C8 P2 C33A C34A 148.5(4) . . . . ?
C8 P2 C33A C38A -36.2(5) . . . . ?
C8 N1 N2 N3 -0.2(2) . . . . ?
C8 N1 C9 C10 -90.27(19) . . . . ?
C8 N1 C9 C14 92.4(2) . . . . ?
C9 N1 N2 N3 179.28(14) . . . . ?
C9 N1 C8 P2 1.4(2) . . . . ?
C9 N1 C8 C7 -178.29(15) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C9 C14 C13 0.2(2) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C12 C13 C14 C9 0.1(2) . . . . ?
C14 C9 C10 C11 -0.4(2) . . . . ?
C15 P1 C6 C1 -52.38(12) . . . . ?
C15 P1 C6 C5 123.28(11) . . . . ?
C15 P1 C21 C22 -23.69(12) . . . . ?
C15 P1 C21 C26 163.65(10) . . . . ?
C15 C16 C17 C18 -1.3(2) . . . . ?
C16 C15 C20 C19 -0.5(2) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C15 -0.6(2) . . . . ?
C20 C15 C16 C17 1.4(2) . . . . ?
C21 P1 C6 C1 -164.74(11) . . . . ?
C21 P1 C6 C5 10.93(12) . . . . ?
C21 P1 C15 C16 71.35(12) . . . . ?
C21 P1 C15 C20 -107.66(11) . . . . ?
C21 C22 C23 C24 0.9(2) . . . . ?
C22 C21 C26 C25 -1.8(2) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C25 C26 C21 1.4(2) . . . . ?
C26 C21 C22 C23 0.6(2) . . . . ?
C27 P2 C8 N1 23.12(14) . . . . ?
C27 P2 C8 C7 -157.19(12) . . . . ?
C27 P2 C33 C34 -97.6(3) . . . . ?
C27 P2 C33 C38 80.2(3) . . . . ?
C27 P2 C33A C34A -101.9(5) . . . . ?
C27 P2 C33A C38A 73.4(5) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C27 C32 C31 1.1(2) . . . . ?
C28 C29 C30 C31 0.5(2) . . . . ?
C29 C30 C31 C32 -0.9(2) . . . . ?
C30 C31 C32 C27 0.1(2) . . . . ?
C32 C27 C28 C29 -1.60(19) . . . . ?
C33 P2 C8 N1 133.9(2) . . . . ?
C33 P2 C8 C7 -46.4(2) . . . . ?
C33 P2 C27 C28 163.69(18) . . . . ?
C33 P2 C27 C32 -17.3(2) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33A P2 C8 N1 132.0(4) . . . . ?
C33A P2 C8 C7 -48.3(4) . . . . ?
C33A P2 C27 C28 169.7(3) . . . . ?
C33A P2 C27 C32 -11.3(3) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-16
_database_code_depnum_ccdc_archive 'CCDC 1943089'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_compound-16         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595         55 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during
initial data reduction.
;
# end Validation Reply Form
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Cl N3 P2 Pd, C H Cl3'
_chemical_formula_sum            'C39 H29 Cl4 N3 P2 Pd'
_chemical_formula_weight         849.79
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.0043(6)
_cell_length_b                   10.0057(3)
_cell_length_c                   19.8886(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.908(3)
_cell_angle_gamma                90
_cell_volume                     3598.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20038
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2470
_cell_measurement_theta_min      2.2110
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
The diffraction data were collected in six sets of
1073 frames (0.5 deg. width in omega) at phi = 36 and 108 deg. 
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6281
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5621
_reflns_number_total             6281
_reflns_special_details          
;
 _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.
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note 
Theta min = 2.25 deg. The missing reflection are
(1    0    0), (-1    0    2), (0    0    2) which have the 
theta value of 1.13,2.10, 2.15 deg, respectively, and therefore 
reflections were excluded.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+33.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1607
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.838(3)
 0.162(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Ternary CH refined with riding coordinates:
 C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C16(H16), C18(H18), C2(H2), C34(H34), C10(H10), C26(H26), C12(H12),
 C11(H11), C28(H28), C37(H37), C36(H36), C22(H22), C20(H20), C31(H31), C3(H3),
 C38(H38), C35(H35), C30(H30), C17(H17), C5(H5), C4(H4), C32(H32), C19(H19),
 C25(H25), C24(H24), C29(H29), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.26255(2) 0.50884(4) 0.74796(2) 0.01594(15) Uani 1 1 d . . . . .
Cl1 Cl 0.34108(9) 0.52042(17) 0.67732(8) 0.0242(3) Uani 1 1 d . . . . .
P1 P 0.15937(8) 0.49605(15) 0.65071(8) 0.0162(3) Uani 1 1 d . . . . .
P2 P 0.36233(9) 0.51253(16) 0.84971(8) 0.0170(3) Uani 1 1 d . . . . .
Cl4 Cl 0.29645(15) 0.0089(3) 0.71889(14) 0.0722(8) Uani 1 1 d . . . . .
Cl3 Cl 0.2396(2) -0.1317(3) 0.8158(2) 0.0951(12) Uani 1 1 d . . . . .
Cl2 Cl 0.1714(3) 0.1102(4) 0.75469(17) 0.1200(17) Uani 1 1 d . . . . .
C8 C 0.2112(3) 0.5441(6) 0.8785(3) 0.0139(12) Uani 1 1 d . . . . .
N3 N 0.1521(3) 0.5174(6) 0.9030(3) 0.0247(12) Uani 1 1 d . . . . .
N1 N 0.1253(3) 0.4502(6) 0.7945(3) 0.0250(12) Uani 1 1 d . . . . .
N2 N 0.1010(3) 0.4609(6) 0.8528(3) 0.0238(12) Uani 1 1 d . . . . .
C14 C 0.3447(3) 0.6077(6) 0.9205(3) 0.0188(13) Uani 1 1 d . . . . .
C27 C 0.3841(3) 0.3429(6) 0.8825(3) 0.0187(13) Uani 1 1 d . . . . .
C13 C 0.4012(4) 0.6804(7) 0.9682(3) 0.0249(14) Uani 1 1 d . . . . .
H13 H 0.4502 0.6757 0.9655 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2727(4) 0.6145(6) 0.9255(3) 0.0197(13) Uani 1 1 d . . . . .
C1 C 0.0846(3) 0.3984(6) 0.6647(3) 0.0197(13) Uani 1 1 d . . . . .
C7 C 0.1958(3) 0.5010(6) 0.8085(3) 0.0173(12) Uani 1 1 d . . . . .
C21 C 0.1194(3) 0.6589(6) 0.6220(3) 0.0195(13) Uani 1 1 d . . . . .
C15 C 0.1726(3) 0.4221(6) 0.5720(3) 0.0206(13) Uani 1 1 d . . . . .
C16 C 0.2045(4) 0.2947(7) 0.5771(4) 0.0266(15) Uani 1 1 d . . . . .
H16 H 0.2195 0.2494 0.6212 0.032 Uiso 1 1 calc R . . . .
C18 C 0.1941(4) 0.3008(7) 0.4540(4) 0.0328(17) Uani 1 1 d . . . . .
H18 H 0.2017 0.2594 0.4138 0.039 Uiso 1 1 calc R . . . .
C2 C 0.0343(4) 0.3338(7) 0.6072(3) 0.0253(15) Uani 1 1 d . . . . .
H2 H 0.0417 0.3378 0.5621 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0746(3) 0.3902(6) 0.7312(3) 0.0195(13) Uani 1 1 d . . . . .
C34 C 0.5156(4) 0.5175(7) 0.8729(3) 0.0264(15) Uani 1 1 d . . . . .
H34 H 0.5169 0.4312 0.8931 0.032 Uiso 1 1 calc R . . . .
C10 C 0.2593(4) 0.6950(7) 0.9780(4) 0.0313(16) Uani 1 1 d . . . . .
H10 H 0.2106 0.7015 0.9812 0.038 Uiso 1 1 calc R . . . .
C33 C 0.4488(4) 0.5823(7) 0.8442(3) 0.0227(14) Uani 1 1 d . . . . .
C26 C 0.1676(4) 0.7623(7) 0.6179(4) 0.0336(17) Uani 1 1 d . . . . .
H26 H 0.2194 0.7467 0.6316 0.040 Uiso 1 1 calc R . . . .
C12 C 0.3863(4) 0.7596(7) 1.0196(4) 0.0310(16) Uani 1 1 d . . . . .
H12 H 0.4249 0.8101 1.0511 0.037 Uiso 1 1 calc R . . . .
C11 C 0.3163(4) 0.7652(8) 1.0252(4) 0.0361(18) Uani 1 1 d . . . . .
H11 H 0.3067 0.8173 1.0614 0.043 Uiso 1 1 calc R . . . .
C28 C 0.3792(4) 0.3009(7) 0.9472(4) 0.0298(16) Uani 1 1 d . . . . .
H28 H 0.3652 0.3618 0.9775 0.036 Uiso 1 1 calc R . . . .
C37 C 0.5125(4) 0.7706(7) 0.8146(4) 0.0331(17) Uani 1 1 d . . . . .
H37 H 0.5113 0.8574 0.7950 0.040 Uiso 1 1 calc R . . . .
C36 C 0.5794(4) 0.7067(8) 0.8437(4) 0.0340(17) Uani 1 1 d . . . . .
H36 H 0.6242 0.7496 0.8442 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0439(4) 0.6835(8) 0.6024(3) 0.0308(16) Uani 1 1 d . . . . .
H22 H 0.0107 0.6141 0.6048 0.037 Uiso 1 1 calc R . . . .
C20 C 0.1526(4) 0.4877(7) 0.5071(3) 0.0271(15) Uani 1 1 d . . . . .
H20 H 0.1317 0.5747 0.5032 0.033 Uiso 1 1 calc R . . . .
C31 C 0.4259(5) 0.1232(8) 0.8628(5) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.4434 0.0631 0.8346 0.053 Uiso 1 1 calc R . . . .
C3 C -0.0258(4) 0.2644(7) 0.6148(4) 0.0300(16) Uani 1 1 d . . . . .
H3 H -0.0589 0.2195 0.5757 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4472(4) 0.7092(7) 0.8140(4) 0.0290(15) Uani 1 1 d . . . . .
H38 H 0.4013 0.7529 0.7930 0.035 Uiso 1 1 calc R . . . .
C35 C 0.5812(4) 0.5795(8) 0.8721(4) 0.0333(17) Uani 1 1 d . . . . .
H35 H 0.6271 0.5346 0.8910 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4189(5) 0.0809(8) 0.9264(5) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.4305 -0.0088 0.9414 0.052 Uiso 1 1 calc R . . . .
C17 C 0.2141(4) 0.2351(8) 0.5177(4) 0.0344(17) Uani 1 1 d . . . . .
H17 H 0.2348 0.1480 0.5211 0.041 Uiso 1 1 calc R . . . .
C5 C 0.0134(4) 0.3219(7) 0.7389(4) 0.0265(15) Uani 1 1 d . . . . .
H5 H 0.0062 0.3168 0.7841 0.032 Uiso 1 1 calc R . . . .
C4 C -0.0368(4) 0.2617(7) 0.6812(4) 0.0311(16) Uani 1 1 d . . . . .
H4 H -0.0791 0.2181 0.6867 0.037 Uiso 1 1 calc R . . . .
C32 C 0.4076(4) 0.2529(7) 0.8400(4) 0.0318(16) Uani 1 1 d . . . . .
H32 H 0.4110 0.2809 0.7955 0.038 Uiso 1 1 calc R . . . .
C19 C 0.1630(4) 0.4270(8) 0.4481(4) 0.0333(17) Uani 1 1 d . . . . .
H19 H 0.1488 0.4719 0.4038 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1396(5) 0.8871(8) 0.5939(4) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.1724 0.9570 0.5911 0.056 Uiso 1 1 calc R . . . .
C24 C 0.0644(5) 0.9109(8) 0.5740(4) 0.042(2) Uani 1 1 d . . . . .
H24 H 0.0456 0.9963 0.5567 0.051 Uiso 1 1 calc R . . . .
C29 C 0.3952(5) 0.1680(8) 0.9677(4) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.3896 0.1377 1.0110 0.049 Uiso 1 1 calc R . . . .
C23 C 0.0170(4) 0.8106(8) 0.5793(4) 0.038(2) Uani 1 1 d . . . . .
H23 H -0.0345 0.8280 0.5671 0.046 Uiso 1 1 calc R . . . .
C39 C 0.2450(7) 0.0182(13) 0.7807(7) 0.083(4) Uani 1 1 d . . . . .
H39 H 0.2783 0.0699 0.8211 0.099 Uiso 1 1 calc R . . . .


_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
Pd1 Cl1 2.3461(15) . ?
Pd1 P1 2.2957(16) . ?
Pd1 P2 2.3091(16) . ?
Pd1 C7 2.001(6) . ?
P1 C1 1.815(6) . ?
P1 C21 1.814(6) . ?
P1 C15 1.818(6) . ?
P2 C14 1.813(6) . ?
P2 C27 1.820(6) . ?
P2 C33 1.819(7) . ?
Cl4 C39 1.793(12) . ?
Cl3 C39 1.671(12) . ?
Cl2 C39 1.621(12) . ?
C8 N3 1.380(8) . ?
C8 C9 1.438(8) . ?
C8 C7 1.400(8) . ?
N3 N2 1.290(8) . ?
N1 N2 1.378(7) . ?
N1 C7 1.378(8) . ?
N1 C6 1.459(8) . ?
C14 C13 1.400(9) . ?
C14 C9 1.405(9) . ?
C27 C28 1.385(9) . ?
C27 C32 1.399(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(10) . ?
C9 C10 1.401(9) . ?
C1 C2 1.402(9) . ?
C1 C6 1.396(9) . ?
C21 C26 1.401(10) . ?
C21 C22 1.389(10) . ?
C15 C16 1.401(9) . ?
C15 C20 1.392(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(10) . ?
C18 H18 0.9500 . ?
C18 C17 1.373(11) . ?
C18 C19 1.384(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(10) . ?
C6 C5 1.397(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(9) . ?
C34 C35 1.396(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(10) . ?
C33 C38 1.401(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.370(11) . ?
C11 H11 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.397(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.382(11) . ?
C37 C38 1.380(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.389(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(10) . ?
C31 H31 0.9500 . ?
C31 C30 1.377(13) . ?
C31 C32 1.384(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(10) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.366(12) . ?
C17 H17 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.386(10) . ?
C4 H4 0.9500 . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.381(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(12) . ?
C29 H29 0.9500 . ?
C23 H23 0.9500 . ?
C39 H39 1.0000 . ?

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
P1 Pd1 Cl1 91.95(6) . . ?
P1 Pd1 P2 176.16(6) . . ?
P2 Pd1 Cl1 91.25(6) . . ?
C7 Pd1 Cl1 179.39(18) . . ?
C7 Pd1 P1 88.24(17) . . ?
C7 Pd1 P2 88.58(17) . . ?
C1 P1 Pd1 114.0(2) . . ?
C1 P1 C15 103.6(3) . . ?
C21 P1 Pd1 112.4(2) . . ?
C21 P1 C1 105.1(3) . . ?
C21 P1 C15 104.5(3) . . ?
C15 P1 Pd1 116.1(2) . . ?
C14 P2 Pd1 113.0(2) . . ?
C14 P2 C27 106.7(3) . . ?
C14 P2 C33 103.4(3) . . ?
C27 P2 Pd1 109.5(2) . . ?
C33 P2 Pd1 117.8(2) . . ?
C33 P2 C27 105.7(3) . . ?
N3 C8 C9 116.8(5) . . ?
N3 C8 C7 110.4(5) . . ?
C7 C8 C9 132.7(5) . . ?
N2 N3 C8 108.1(5) . . ?
N2 N1 C7 111.0(5) . . ?
N2 N1 C6 117.0(5) . . ?
C7 N1 C6 132.0(5) . . ?
N3 N2 N1 108.5(5) . . ?
C13 C14 P2 120.9(5) . . ?
C13 C14 C9 119.1(6) . . ?
C9 C14 P2 119.9(5) . . ?
C28 C27 P2 122.9(5) . . ?
C28 C27 C32 119.4(6) . . ?
C32 C27 P2 117.6(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C9 C8 123.0(5) . . ?
C10 C9 C8 118.0(6) . . ?
C10 C9 C14 119.0(6) . . ?
C2 C1 P1 119.5(5) . . ?
C6 C1 P1 121.2(5) . . ?
C6 C1 C2 119.2(6) . . ?
C8 C7 Pd1 127.5(4) . . ?
N1 C7 Pd1 130.5(4) . . ?
N1 C7 C8 101.9(5) . . ?
C26 C21 P1 117.7(5) . . ?
C22 C21 P1 123.0(5) . . ?
C22 C21 C26 119.3(6) . . ?
C16 C15 P1 118.6(5) . . ?
C20 C15 P1 122.4(5) . . ?
C20 C15 C16 119.0(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.3(7) . . ?
C19 C18 H18 119.8 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 H2 119.3 . . ?
C1 C6 N1 123.1(6) . . ?
C1 C6 C5 119.6(6) . . ?
C5 C6 N1 117.3(6) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(7) . . ?
C35 C34 H34 120.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.6 . . ?
C34 C33 P2 121.8(5) . . ?
C34 C33 C38 119.8(6) . . ?
C38 C33 P2 118.3(5) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(7) . . ?
C25 C26 H26 120.0 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12 119.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.3(7) . . ?
C29 C28 H28 120.4 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C38 C37 C36 120.4(7) . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.9(7) . . ?
C35 C36 H36 120.1 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(7) . . ?
C19 C20 H20 119.7 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(8) . . ?
C32 C31 H31 119.9 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(6) . . ?
C4 C3 H3 120.6 . . ?
C33 C38 H38 120.0 . . ?
C37 C38 C33 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 119.9 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 119.9(7) . . ?
C29 C30 H30 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(7) . . ?
C18 C17 H17 119.7 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(8) . . ?
C24 C25 H25 119.7 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.9(7) . . ?
C23 C24 H24 120.1 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(8) . . ?
C30 C29 H29 119.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
Cl4 C39 H39 103.5 . . ?
Cl3 C39 Cl4 110.9(7) . . ?
Cl3 C39 H39 103.5 . . ?
Cl2 C39 Cl4 114.2(7) . . ?
Cl2 C39 Cl3 119.0(8) . . ?
Cl2 C39 H39 103.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.838(3)
2 0.162(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_compound-12
_database_code_depnum_ccdc_archive 'CCDC 1943091'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_compound-12         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during initial data 
reduction.
;
# end Validation Reply Form
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Mo N3 O4 P2, C2 H3 N'
_chemical_formula_sum            'C44 H32 Mo N4 O4 P2'
_chemical_formula_weight         838.61
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8012(3)
_cell_length_b                   16.0063(7)
_cell_length_c                   16.2933(7)
_cell_angle_alpha                110.228(4)
_cell_angle_beta                 102.707(4)
_cell_angle_gamma                105.324(4)
_cell_volume                     1950.37(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6088
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.9240
_cell_measurement_theta_min      2.4300
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72556
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.063
_exptl_special_details           
;
The diffraction data were collected in six sets of
887 frames (0.5 deg. width in omega) at phi = 36 and 108 deg. 
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22899
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.202
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   0.50   12.00    --  -20.00   0.00 -36.00  270
  2  ω   -110.00  19.00   0.50   12.00    --  -20.00 -72.00 -36.00  258
  3  ω    -71.00  19.00   0.50   12.00    --  -20.00 -72.00 108.00  180
  4  ω    -49.50   2.00   0.50   12.00    --  -20.00  72.00-108.00  103
  5  ω    -39.00  -9.00   0.50   12.00    --  -20.00 -72.00  36.00   60
  6  ω    -96.00 -88.00   0.50   12.00    --  -20.00   0.00-108.00   16
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6742
_reflns_number_total             11269
_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.
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note  

Theta min = 2.43 deg. The missing reflection are
(0    1    0), (0    -1    1), (0    0    1) which have the theta value
of 1.46,1.54, 1.42 deg, respectively, and therefore reflections were excluded.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       1363 Note

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below.

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.998         4091     4083        8
 23.01     0.550     0.999         5453     5445        8
 25.24     0.600     0.999         7079     7071        8
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999         8988     8980        8
 29.84     0.700     0.971        11212    10883      329
 31.20     0.729     0.892        12640    11269     1371
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.546
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         11269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C3(H3), C4(H4), C5(H5), C10(H10), C16(H16), C19(H19),
 C23(H23), C18(H18), C20(H20), C22(H22), C25(H25), C24(H24), C28(H28), C11(H11),
  C17(H17), C26(H26), C34(H34), C12(H12), C30(H30), C38(H38), C13(H13),
 C35(H35), C36(H36), C37(H37), C29(H29), C31(H31), C32(H32)
2.b Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.40657(4) 0.14131(3) 0.73588(3) 0.02451(12) Uani 1 1 d . . . . .
P1 P 0.19253(13) 0.13678(8) 0.81508(8) 0.0250(3) Uani 1 1 d . . . . .
P2 P 0.17682(15) 0.41281(9) 0.65486(9) 0.0336(3) Uani 1 1 d . . . . .
O3 O 0.2998(4) -0.0845(2) 0.6517(2) 0.0406(8) Uani 1 1 d . . . . .
N1 N 0.1113(4) 0.2084(2) 0.5413(3) 0.0253(8) Uani 1 1 d . . . . .
O1 O 0.6428(4) 0.1591(2) 0.6187(3) 0.0409(9) Uani 1 1 d . . . . .
N2 N 0.2515(4) 0.2055(2) 0.5918(3) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.2028(4) 0.1508(2) 0.6332(2) 0.0226(8) Uani 1 1 d . . . . .
O2 O 0.6843(4) 0.1359(2) 0.8868(3) 0.0458(9) Uani 1 1 d . . . . .
C1 C -0.0689(5) 0.0551(3) 0.6412(3) 0.0218(9) Uani 1 1 d . . . . .
C2 C -0.2283(5) -0.0079(3) 0.5789(3) 0.0259(10) Uani 1 1 d . . . . .
H2 H -0.2614 -0.0114 0.5178 0.031 Uiso 1 1 calc R . . . .
C8 C -0.0254(5) 0.1570(3) 0.5510(3) 0.0246(9) Uani 1 1 d . . . . .
H8 H -0.1385 0.1484 0.5229 0.030 Uiso 1 1 calc R . . . .
C6 C -0.0188(5) 0.0592(3) 0.7305(3) 0.0242(9) Uani 1 1 d . . . . .
O4 O 0.5856(5) 0.3662(3) 0.8495(3) 0.0566(11) Uani 1 1 d . . . . .
C9 C 0.1314(5) 0.2640(3) 0.4888(3) 0.0255(10) Uani 1 1 d . . . . .
C7 C 0.0313(5) 0.1195(3) 0.6097(3) 0.0236(9) Uani 1 1 d . . . . .
C3 C -0.3406(5) -0.0656(3) 0.6029(4) 0.0321(11) Uani 1 1 d . . . . .
H3 H -0.4484 -0.1088 0.5591 0.039 Uiso 1 1 calc R . . . .
C4 C -0.2913(6) -0.0583(3) 0.6921(4) 0.0327(11) Uani 1 1 d . . . . .
H4 H -0.3679 -0.0950 0.7110 0.039 Uiso 1 1 calc R . . . .
C5 C -0.1322(5) 0.0013(3) 0.7543(3) 0.0305(10) Uani 1 1 d . . . . .
H5 H -0.0994 0.0029 0.8146 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1125(5) 0.2181(3) 0.3969(3) 0.0327(11) Uani 1 1 d . . . . .
H10 H 0.0759 0.1502 0.3669 0.039 Uiso 1 1 calc R . . . .
C41 C 0.3303(5) -0.0024(3) 0.6784(3) 0.0270(10) Uani 1 1 d . . . . .
C16 C 0.0224(5) 0.2655(3) 0.8466(3) 0.0316(11) Uani 1 1 d . . . . .
H16 H -0.0720 0.2163 0.7954 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2120(5) 0.0914(3) 0.9037(3) 0.0280(10) Uani 1 1 d . . . . .
C15 C 0.1693(5) 0.2495(3) 0.8733(3) 0.0270(10) Uani 1 1 d . . . . .
C40 C 0.5810(6) 0.1381(3) 0.8306(3) 0.0303(10) Uani 1 1 d . . . . .
C39 C 0.5559(5) 0.1504(3) 0.6600(3) 0.0297(10) Uani 1 1 d . . . . .
C19 C 0.2947(6) 0.4095(3) 0.9973(4) 0.0415(12) Uani 1 1 d . . . . .
H19 H 0.3875 0.4585 1.0497 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1832(6) 0.0885(4) 1.0457(4) 0.0383(12) Uani 1 1 d . . . . .
H23 H 0.1515 0.1129 1.0986 0.046 Uiso 1 1 calc R . . . .
C18 C 0.1484(6) 0.4250(4) 0.9688(4) 0.0432(13) Uani 1 1 d . . . . .
H18 H 0.1418 0.4853 1.0006 0.052 Uiso 1 1 calc R . . . .
C20 C 0.3045(6) 0.3228(3) 0.9494(4) 0.0371(12) Uani 1 1 d . . . . .
H20 H 0.4054 0.3126 0.9686 0.045 Uiso 1 1 calc R . . . .
C22 C 0.1676(5) 0.1264(3) 0.9815(3) 0.0328(11) Uani 1 1 d . . . . .
H22 H 0.1262 0.1768 0.9907 0.039 Uiso 1 1 calc R . . . .
C25 C 0.2871(6) -0.0195(4) 0.9566(4) 0.0463(14) Uani 1 1 d . . . . .
H25 H 0.3274 -0.0704 0.9474 0.056 Uiso 1 1 calc R . . . .
C24 C 0.2438(6) 0.0162(4) 1.0345(4) 0.0422(13) Uani 1 1 d . . . . .
H24 H 0.2557 -0.0089 1.0795 0.051 Uiso 1 1 calc R . . . .
C27 C -0.0452(6) 0.3984(3) 0.6319(4) 0.0358(12) Uani 1 1 d . . . . .
C14 C 0.1753(5) 0.3629(3) 0.5349(3) 0.0291(10) Uani 1 1 d . . . . .
C33 C 0.2787(6) 0.5421(3) 0.6928(4) 0.0377(12) Uani 1 1 d . . . . .
N4 N -0.0345(7) 0.7113(5) 0.8659(4) 0.0816(18) Uani 1 1 d . . . . .
C28 C -0.1656(6) 0.3565(4) 0.5454(4) 0.0443(14) Uani 1 1 d . . . . .
H28 H -0.1365 0.3339 0.4912 0.053 Uiso 1 1 calc R . . . .
C42 C 0.5127(6) 0.2858(4) 0.8063(3) 0.0327(11) Uani 1 1 d . . . . .
C11 C 0.1475(6) 0.2722(4) 0.3484(4) 0.0436(13) Uani 1 1 d . . . . .
H11 H 0.1362 0.2419 0.2847 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0139(6) 0.3536(4) 0.8951(4) 0.0440(13) Uani 1 1 d . . . . .
H17 H -0.0868 0.3643 0.8766 0.053 Uiso 1 1 calc R . . . .
C26 C 0.2724(6) 0.0179(3) 0.8928(4) 0.0365(12) Uani 1 1 d . . . . .
H26 H 0.3042 -0.0069 0.8400 0.044 Uiso 1 1 calc R . . . .
C34 C 0.1950(6) 0.5997(3) 0.6759(4) 0.0414(13) Uani 1 1 d . . . . .
H34 H 0.0787 0.5719 0.6402 0.050 Uiso 1 1 calc R . . . .
C12 C 0.1988(6) 0.3705(4) 0.3929(4) 0.0442(13) Uani 1 1 d . . . . .
H12 H 0.2258 0.4079 0.3601 0.053 Uiso 1 1 calc R . . . .
C30 C -0.3701(8) 0.3814(5) 0.6164(7) 0.071(2) Uani 1 1 d . . . . .
H30 H -0.4829 0.3747 0.6108 0.085 Uiso 1 1 calc R . . . .
C38 C 0.4475(6) 0.5840(4) 0.7459(4) 0.0466(14) Uani 1 1 d . . . . .
H38 H 0.5053 0.5451 0.7589 0.056 Uiso 1 1 calc R . . . .
C13 C 0.2115(6) 0.4153(3) 0.4846(4) 0.0367(12) Uani 1 1 d . . . . .
H13 H 0.2456 0.4831 0.5138 0.044 Uiso 1 1 calc R . . . .
C35 C 0.2802(7) 0.6976(4) 0.7107(4) 0.0517(15) Uani 1 1 d . . . . .
H35 H 0.2223 0.7367 0.6985 0.062 Uiso 1 1 calc R . . . .
C36 C 0.4491(7) 0.7385(4) 0.7633(4) 0.0549(15) Uani 1 1 d . . . . .
H36 H 0.5070 0.8058 0.7874 0.066 Uiso 1 1 calc R . . . .
C37 C 0.5335(6) 0.6815(4) 0.7805(4) 0.0521(15) Uani 1 1 d . . . . .
H37 H 0.6499 0.7092 0.8160 0.063 Uiso 1 1 calc R . . . .
C29 C -0.3306(7) 0.3472(4) 0.5370(5) 0.0611(18) Uani 1 1 d . . . . .
H29 H -0.4152 0.3175 0.4773 0.073 Uiso 1 1 calc R . . . .
C43 C 0.0809(9) 0.6972(5) 0.8914(5) 0.0665(18) Uani 1 1 d . . . . .
C31 C -0.2500(9) 0.4247(5) 0.7026(6) 0.072(2) Uani 1 1 d . . . . .
H31 H -0.2782 0.4496 0.7566 0.086 Uiso 1 1 calc R . . . .
C44 C 0.2324(8) 0.6796(5) 0.9251(5) 0.076(2) Uani 1 1 d . . . . .
H44A H 0.2200 0.6522 0.9697 0.114 Uiso 1 1 calc GR . . . .
H44B H 0.3295 0.7402 0.9558 0.114 Uiso 1 1 calc GR . . . .
H44C H 0.2490 0.6346 0.8724 0.114 Uiso 1 1 calc GR . . . .
C32 C -0.0890(7) 0.4320(4) 0.7107(4) 0.0529(15) Uani 1 1 d . . . . .
H32 H -0.0058 0.4603 0.7708 0.063 Uiso 1 1 calc R . . . .


_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 P1 2.5062(11) . ?
Mo1 N3 2.244(3) . ?
Mo1 C41 2.009(5) . ?
Mo1 C40 1.948(5) . ?
Mo1 C39 2.004(5) . ?
Mo1 C42 2.022(5) . ?
P1 C6 1.835(4) . ?
P1 C21 1.823(4) . ?
P1 C15 1.816(4) . ?
P2 C27 1.841(5) . ?
P2 C14 1.833(5) . ?
P2 C33 1.832(5) . ?
O3 C41 1.164(5) . ?
N1 N2 1.347(4) . ?
N1 C8 1.342(5) . ?
N1 C9 1.437(5) . ?
O1 C39 1.137(5) . ?
N2 N3 1.320(4) . ?
N3 C7 1.374(5) . ?
O2 C40 1.158(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.397(6) . ?
C1 C7 1.479(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.367(5) . ?
C6 C5 1.392(5) . ?
O4 C42 1.141(5) . ?
C9 C10 1.370(6) . ?
C9 C14 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.382(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(5) . ?
C16 C17 1.389(6) . ?
C21 C22 1.384(6) . ?
C21 C26 1.388(6) . ?
C15 C20 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.385(6) . ?
C19 C20 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.380(6) . ?
C23 C24 1.370(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.364(7) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.383(7) . ?
C25 C26 1.367(6) . ?
C24 H24 0.9500 . ?
C27 C28 1.369(7) . ?
C27 C32 1.391(7) . ?
C14 C13 1.389(6) . ?
C33 C34 1.384(6) . ?
C33 C38 1.383(7) . ?
N4 C43 1.120(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(7) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(9) . ?
C30 C31 1.363(10) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(7) . ?
C13 H13 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.382(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(7) . ?
C37 H37 0.9500 . ?
C29 H29 0.9500 . ?
C43 C44 1.464(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C32 H32 0.9500 . ?

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
N3 Mo1 P1 80.20(9) . . ?
C41 Mo1 P1 91.49(12) . . ?
C41 Mo1 N3 96.89(15) . . ?
C41 Mo1 C42 171.68(17) . . ?
C40 Mo1 P1 97.39(13) . . ?
C40 Mo1 N3 176.78(16) . . ?
C40 Mo1 C41 85.27(17) . . ?
C40 Mo1 C39 91.00(18) . . ?
C40 Mo1 C42 86.50(19) . . ?
C39 Mo1 P1 171.38(12) . . ?
C39 Mo1 N3 91.35(15) . . ?
C39 Mo1 C41 91.18(17) . . ?
C39 Mo1 C42 87.72(18) . . ?
C42 Mo1 P1 90.80(13) . . ?
C42 Mo1 N3 91.39(15) . . ?
C6 P1 Mo1 110.85(14) . . ?
C21 P1 Mo1 117.99(13) . . ?
C21 P1 C6 103.7(2) . . ?
C15 P1 Mo1 116.69(14) . . ?
C15 P1 C6 103.09(19) . . ?
C15 P1 C21 102.8(2) . . ?
C14 P2 C27 99.7(2) . . ?
C33 P2 C27 101.6(2) . . ?
C33 P2 C14 102.4(2) . . ?
N2 N1 C9 117.1(3) . . ?
C8 N1 N2 111.1(3) . . ?
C8 N1 C9 131.8(3) . . ?
N3 N2 N1 106.4(3) . . ?
N2 N3 Mo1 116.5(2) . . ?
N2 N3 C7 109.6(3) . . ?
C7 N3 Mo1 133.4(3) . . ?
C2 C1 C6 119.1(4) . . ?
C2 C1 C7 116.5(4) . . ?
C6 C1 C7 124.3(4) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2 118.9 . . ?
N1 C8 H8 127.0 . . ?
N1 C8 C7 105.9(3) . . ?
C7 C8 H8 127.0 . . ?
C1 C6 P1 121.7(3) . . ?
C5 C6 P1 119.8(4) . . ?
C5 C6 C1 118.5(4) . . ?
C10 C9 N1 118.6(4) . . ?
C10 C9 C14 123.1(4) . . ?
C14 C9 N1 118.3(4) . . ?
N3 C7 C1 125.2(4) . . ?
C8 C7 N3 106.9(3) . . ?
C8 C7 C1 127.9(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.0(4) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
O3 C41 Mo1 173.4(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C22 C21 P1 122.9(3) . . ?
C22 C21 C26 118.2(4) . . ?
C26 C21 P1 119.0(3) . . ?
C16 C15 P1 123.2(4) . . ?
C16 C15 C20 118.6(4) . . ?
C20 C15 P1 118.2(3) . . ?
O2 C40 Mo1 179.8(4) . . ?
O1 C39 Mo1 177.5(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.5(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.0(5) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C26 C25 C24 120.4(5) . . ?
C23 C24 C25 118.9(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C28 C27 P2 125.1(4) . . ?
C28 C27 C32 119.6(5) . . ?
C32 C27 P2 115.3(4) . . ?
C9 C14 P2 118.1(3) . . ?
C13 C14 P2 125.4(4) . . ?
C13 C14 C9 116.5(4) . . ?
C34 C33 P2 123.9(4) . . ?
C38 C33 P2 117.0(4) . . ?
C38 C33 C34 119.0(5) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
O4 C42 Mo1 173.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(5) . . ?
C25 C26 H26 119.4 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(5) . . ?
C35 C34 H34 119.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.0(6) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 C33 121.1(5) . . ?
C37 C38 H38 119.4 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.0 . . ?
C38 C37 H37 120.2 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.2 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.4(6) . . ?
C30 C29 H29 120.3 . . ?
N4 C43 C44 179.5(10) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(7) . . ?
C32 C31 H31 120.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.7(6) . . ?
C31 C32 H32 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 P1 C6 C1 -37.1(4) . . . . ?
Mo1 P1 C6 C5 141.7(3) . . . . ?
Mo1 P1 C21 C22 146.1(3) . . . . ?
Mo1 P1 C21 C26 -34.4(4) . . . . ?
Mo1 P1 C15 C16 116.6(4) . . . . ?
Mo1 P1 C15 C20 -64.6(4) . . . . ?
Mo1 N3 C7 C1 -9.4(6) . . . . ?
Mo1 N3 C7 C8 172.2(3) . . . . ?
P1 C6 C5 C4 -179.4(3) . . . . ?
P1 C21 C22 C23 179.2(3) . . . . ?
P1 C21 C26 C25 -179.1(4) . . . . ?
P1 C15 C20 C19 -179.2(4) . . . . ?
P2 C27 C28 C29 178.0(4) . . . . ?
P2 C27 C32 C31 -179.6(4) . . . . ?
P2 C14 C13 C12 -176.7(4) . . . . ?
P2 C33 C34 C35 177.0(4) . . . . ?
P2 C33 C38 C37 -177.6(4) . . . . ?
N1 N2 N3 Mo1 -174.0(2) . . . . ?
N1 N2 N3 C7 -0.5(4) . . . . ?
N1 C8 C7 N3 0.2(5) . . . . ?
N1 C8 C7 C1 -178.2(4) . . . . ?
N1 C9 C10 C11 -173.8(4) . . . . ?
N1 C9 C14 P2 -8.0(5) . . . . ?
N1 C9 C14 C13 173.1(3) . . . . ?
N2 N1 C8 C7 -0.5(5) . . . . ?
N2 N1 C9 C10 95.7(5) . . . . ?
N2 N1 C9 C14 -82.0(5) . . . . ?
N2 N3 C7 C1 178.7(4) . . . . ?
N2 N3 C7 C8 0.2(5) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C6 C5 C4 -0.6(6) . . . . ?
C2 C1 C6 P1 177.5(3) . . . . ?
C2 C1 C6 C5 -1.3(6) . . . . ?
C2 C1 C7 N3 -146.7(4) . . . . ?
C2 C1 C7 C8 31.4(6) . . . . ?
C2 C3 C4 C5 -2.9(6) . . . . ?
C8 N1 N2 N3 0.6(5) . . . . ?
C8 N1 C9 C10 -84.9(6) . . . . ?
C8 N1 C9 C14 97.3(6) . . . . ?
C6 P1 C21 C22 -90.9(4) . . . . ?
C6 P1 C21 C26 88.5(4) . . . . ?
C6 P1 C15 C16 -5.2(4) . . . . ?
C6 P1 C15 C20 173.6(4) . . . . ?
C6 C1 C2 C3 1.2(6) . . . . ?
C6 C1 C7 N3 38.5(6) . . . . ?
C6 C1 C7 C8 -143.4(5) . . . . ?
C9 N1 N2 N3 -179.9(3) . . . . ?
C9 N1 C8 C7 -179.9(4) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C9 C14 C13 C12 2.1(6) . . . . ?
C7 C1 C2 C3 -173.9(4) . . . . ?
C7 C1 C6 P1 -7.9(5) . . . . ?
C7 C1 C6 C5 173.3(4) . . . . ?
C3 C4 C5 C6 2.8(6) . . . . ?
C10 C9 C14 P2 174.4(3) . . . . ?
C10 C9 C14 C13 -4.5(6) . . . . ?
C10 C11 C12 C13 -1.7(7) . . . . ?
C16 C15 C20 C19 -0.4(7) . . . . ?
C21 P1 C6 C1 -164.6(3) . . . . ?
C21 P1 C6 C5 14.1(4) . . . . ?
C21 P1 C15 C16 -112.7(4) . . . . ?
C21 P1 C15 C20 66.1(4) . . . . ?
C15 P1 C6 C1 88.5(4) . . . . ?
C15 P1 C6 C5 -92.7(4) . . . . ?
C15 P1 C21 C22 16.2(4) . . . . ?
C15 P1 C21 C26 -164.4(4) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C19 C18 C17 C16 -1.2(8) . . . . ?
C18 C19 C20 C15 -0.8(8) . . . . ?
C20 C19 C18 C17 1.6(8) . . . . ?
C22 C21 C26 C25 0.4(7) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C24 C23 C22 C21 0.5(7) . . . . ?
C24 C25 C26 C21 -0.8(8) . . . . ?
C27 P2 C14 C9 -86.3(3) . . . . ?
C27 P2 C14 C13 92.5(4) . . . . ?
C27 P2 C33 C34 -18.2(5) . . . . ?
C27 P2 C33 C38 158.0(4) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C14 P2 C27 C28 2.6(5) . . . . ?
C14 P2 C27 C32 -178.7(4) . . . . ?
C14 P2 C33 C34 84.6(5) . . . . ?
C14 P2 C33 C38 -99.2(4) . . . . ?
C14 C9 C10 C11 3.8(6) . . . . ?
C33 P2 C27 C28 107.5(4) . . . . ?
C33 P2 C27 C32 -73.8(4) . . . . ?
C33 P2 C14 C9 169.4(3) . . . . ?
C33 P2 C14 C13 -11.8(4) . . . . ?
C33 C34 C35 C36 -0.4(9) . . . . ?
C33 C38 C37 C36 1.2(9) . . . . ?
C28 C27 C32 C31 -0.8(8) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C17 C16 C15 P1 179.6(4) . . . . ?
C17 C16 C15 C20 0.8(7) . . . . ?
C26 C21 C22 C23 -0.2(7) . . . . ?
C26 C25 C24 C23 1.1(8) . . . . ?
C34 C33 C38 C37 -1.2(8) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C30 C31 C32 C27 2.0(9) . . . . ?
C38 C33 C34 C35 0.8(8) . . . . ?
C35 C36 C37 C38 -0.8(9) . . . . ?
C29 C30 C31 C32 -1.8(9) . . . . ?
C31 C30 C29 C28 0.4(9) . . . . ?
C32 C27 C28 C29 -0.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-9
_database_code_depnum_ccdc_archive 'CCDC 1943088'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 N3 O4 P2 W, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H33 Cl4 N3 O4 P2 W'
_chemical_formula_weight         1055.32
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.93180(10)
_cell_length_b                   12.0240(2)
_cell_length_c                   17.6156(3)
_cell_angle_alpha                94.8810(10)
_cell_angle_beta                 106.2740(10)
_cell_angle_gamma                101.0640(10)
_cell_volume                     2157.55(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20407
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2490
_cell_measurement_theta_min      2.0090
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68870
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
The diffraction data were collected in five sets of
863 frames (0.5 deg. width in omega) at phi = 36 and 108 deg. 
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.093
_diffrn_reflns_theta_min         1.745
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  30.00   0.50   10.00    --  -20.00   0.00 -36.00  280
  2  ω    -98.00  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  234
  3  ω    -75.50  19.00   0.50   10.00    --  -20.00 -72.00 108.00  189
  4  ω    -76.50 -11.00   0.50   10.00    --  -20.00 -72.00-108.00  131
  5  ω     -9.00   5.50   0.50   10.00    --  -20.00  72.00  36.00   29
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11626
_reflns_number_total             12412
_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.

PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note  

Theta min = 1.75 deg. The missing reflection is (0 0 1) which has
a theta value of 1.22 deg. and therefore was excluded.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       1455 Note

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.998         4510     4502        8
 23.01     0.550     0.999         6003     5995        8
 25.24     0.600     0.999         7815     7807        8
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999         9921     9912        9
 29.84     0.700     0.970        12405    12039      366
 31.09     0.727     0.895        13875    12412     1463
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         12412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+2.6081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0657
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C20(H20), C22(H22), C3(H3), C26(H26), C36(H36), C34(H34),
 C25(H25), C38(H38), C28(H28), C11(H11), C16(H16), C24(H24), C19(H19), C10(H10),
  C12(H12), C2(H2), C37(H37), C13(H13), C35(H35), C32(H32), C23(H23), C14(H14),
 C29(H29), C31(H31), C30(H30), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
W1 W 0.42505(2) 0.20117(2) 0.70431(2) 0.01517(3) Uani 1 1 d . . . . .
P2 P 0.49468(6) 0.71818(5) 0.69987(4) 0.01727(12) Uani 1 1 d . . . . .
P1 P 0.43234(6) 0.31925(5) 0.82971(4) 0.01496(11) Uani 1 1 d . . . . .
Cl4 Cl 1.11157(10) 0.73486(10) 1.03429(7) 0.0584(3) Uani 1 1 d . . . . .
Cl3 Cl 1.17645(19) 0.97879(13) 1.09427(10) 0.1001(5) Uani 1 1 d . . . . .
O1 O 0.4501(2) 0.09504(19) 0.54126(12) 0.0347(5) Uani 1 1 d . . . . .
O4 O 0.7313(2) 0.2246(2) 0.76580(14) 0.0359(5) Uani 1 1 d . . . . .
O3 O 0.1161(2) 0.1250(2) 0.62703(17) 0.0512(7) Uani 1 1 d . . . . .
O2 O 0.4065(2) -0.03114(16) 0.77185(13) 0.0327(5) Uani 1 1 d . . . . .
C4 C 0.7864(3) 0.5449(2) 0.93906(16) 0.0229(5) Uani 1 1 d . . . . .
H4 H 0.8509 0.5599 0.9900 0.027 Uiso 1 1 calc R . . . .
N2 N 0.3579(2) 0.38823(17) 0.59765(12) 0.0179(4) Uani 1 1 d . . . . .
N1 N 0.3767(2) 0.50143(17) 0.59391(12) 0.0165(4) Uani 1 1 d . . . . .
C5 C 0.6722(3) 0.4615(2) 0.92525(15) 0.0194(5) Uani 1 1 d . . . . .
H5 H 0.6590 0.4203 0.9670 0.023 Uiso 1 1 calc R . . . .
C20 C 0.3966(3) 0.2840(2) 0.97936(15) 0.0225(5) Uani 1 1 d . . . . .
H20 H 0.3377 0.3336 0.9696 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1725(3) 0.3229(2) 0.81008(17) 0.0245(5) Uani 1 1 d . . . . .
H22 H 0.1574 0.2426 0.7948 0.029 Uiso 1 1 calc R . . . .
C41 C 0.2272(3) 0.1579(2) 0.65620(17) 0.0263(6) Uani 1 1 d . . . . .
C21 C 0.2992(2) 0.3912(2) 0.82893(14) 0.0178(5) Uani 1 1 d . . . . .
C6 C 0.5765(2) 0.4375(2) 0.85071(14) 0.0157(4) Uani 1 1 d . . . . .
C39 C 0.4381(3) 0.1319(2) 0.59991(16) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.8066(2) 0.6059(2) 0.87926(16) 0.0224(5) Uani 1 1 d . . . . .
H3 H 0.8848 0.6628 0.8888 0.027 Uiso 1 1 calc R . . . .
C42 C 0.6217(3) 0.2215(2) 0.74562(15) 0.0214(5) Uani 1 1 d . . . . .
C26 C 0.3192(3) 0.5089(2) 0.84944(16) 0.0237(5) Uani 1 1 d . . . . .
H26 H 0.4045 0.5562 0.8621 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4578(2) 0.2583(2) 0.92266(15) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.8217(3) 0.9110(2) 0.60984(18) 0.0273(6) Uani 1 1 d . . . . .
H36 H 0.8884 0.9531 0.5919 0.033 Uiso 1 1 calc R . . . .
N3 N 0.4332(2) 0.37682(17) 0.66804(12) 0.0167(4) Uani 1 1 d . . . . .
C27 C 0.3476(2) 0.7563(2) 0.63928(15) 0.0179(5) Uani 1 1 d . . . . .
C34 C 0.6868(2) 0.7315(2) 0.61644(15) 0.0203(5) Uani 1 1 d . . . . .
H34 H 0.6626 0.6503 0.6037 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3082(2) 0.5339(2) 0.51974(14) 0.0170(4) Uani 1 1 d . . . . .
C25 C 0.2139(3) 0.5575(3) 0.85147(19) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.2278 0.6381 0.8652 0.038 Uiso 1 1 calc R . . . .
C38 C 0.6638(3) 0.9068(2) 0.68139(18) 0.0259(6) Uani 1 1 d . . . . .
H38 H 0.6235 0.9461 0.7131 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3443(3) 0.8216(2) 0.57762(16) 0.0229(5) Uani 1 1 d . . . . .
H28 H 0.4211 0.8463 0.5628 0.027 Uiso 1 1 calc R . . . .
C1 C 0.5969(2) 0.5002(2) 0.78956(14) 0.0152(4) Uani 1 1 d . . . . .
C11 C 0.3112(3) 0.6247(2) 0.40519(16) 0.0256(6) Uani 1 1 d . . . . .
H11 H 0.3579 0.6695 0.3761 0.031 Uiso 1 1 calc R . . . .
C16 C 0.5434(3) 0.1850(2) 0.93781(16) 0.0227(5) Uani 1 1 d . . . . .
H16 H 0.5839 0.1655 0.8990 0.027 Uiso 1 1 calc R . . . .
C24 C 0.0895(3) 0.4892(3) 0.83367(19) 0.0351(7) Uani 1 1 d . . . . .
H24 H 0.0182 0.5228 0.8353 0.042 Uiso 1 1 calc R . . . .
C19 C 0.4215(3) 0.2376(3) 1.05009(17) 0.0293(6) Uani 1 1 d . . . . .
H19 H 0.3788 0.2548 1.0883 0.035 Uiso 1 1 calc R . . . .
C10 C 0.3785(3) 0.5987(2) 0.47825(16) 0.0221(5) Uani 1 1 d . . . . .
H10 H 0.4707 0.6247 0.4993 0.026 Uiso 1 1 calc R . . . .
C12 C 0.1777(3) 0.5865(3) 0.37434(17) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.1327 0.6052 0.3243 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7120(2) 0.5840(2) 0.80463(16) 0.0199(5) Uani 1 1 d . . . . .
H2 H 0.7260 0.6265 0.7636 0.024 Uiso 1 1 calc R . . . .
C33 C 0.6241(2) 0.7878(2) 0.66113(15) 0.0182(5) Uani 1 1 d . . . . .
C37 C 0.7617(3) 0.9682(2) 0.65556(19) 0.0291(6) Uani 1 1 d . . . . .
H37 H 0.7877 1.0492 0.6691 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1088(3) 0.5205(3) 0.41645(18) 0.0322(6) Uani 1 1 d . . . . .
H13 H 0.0166 0.4937 0.3951 0.039 Uiso 1 1 calc R . . . .
C8 C 0.4644(2) 0.5650(2) 0.66268(14) 0.0160(4) Uani 1 1 d . . . . .
C35 C 0.7846(3) 0.7930(2) 0.59028(17) 0.0252(5) Uani 1 1 d . . . . .
H35 H 0.8258 0.7540 0.5590 0.030 Uiso 1 1 calc R . . . .
C32 C 0.2337(3) 0.7224(2) 0.66076(17) 0.0243(5) Uani 1 1 d . . . . .
H32 H 0.2353 0.6792 0.7036 0.029 Uiso 1 1 calc R . . . .
C23 C 0.0689(3) 0.3723(3) 0.81357(19) 0.0320(6) Uani 1 1 d . . . . .
H23 H -0.0164 0.3253 0.8021 0.038 Uiso 1 1 calc R . . . .
C40 C 0.4128(3) 0.0545(2) 0.74587(15) 0.0214(5) Uani 1 1 d . . . . .
C14 C 0.1746(3) 0.4936(2) 0.48978(17) 0.0256(5) Uani 1 1 d . . . . .
H14 H 0.1283 0.4481 0.5188 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2284(3) 0.8509(3) 0.53750(19) 0.0307(6) Uani 1 1 d . . . . .
H29 H 0.2265 0.8957 0.4954 0.037 Uiso 1 1 calc R . . . .
C31 C 0.1189(3) 0.7510(3) 0.62041(19) 0.0300(6) Uani 1 1 d . . . . .
H31 H 0.0419 0.7267 0.6351 0.036 Uiso 1 1 calc R . . . .
C30 C 0.1162(3) 0.8152(3) 0.55862(19) 0.0319(6) Uani 1 1 d . . . . .
H30 H 0.0371 0.8347 0.5307 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5010(2) 0.4825(2) 0.70963(14) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.5697(3) 0.1405(2) 1.00881(18) 0.0293(6) Uani 1 1 d . . . . .
H17 H 0.6300 0.0922 1.0192 0.035 Uiso 1 1 calc R . . . .
C18 C 0.5084(3) 0.1661(3) 1.06507(17) 0.0327(7) Uani 1 1 d . . . . .
H18 H 0.5259 0.1348 1.1137 0.039 Uiso 1 1 calc R . . . .
C44 C 1.0550(6) 0.8564(5) 1.0385(4) 0.0850(17) Uani 1 1 d . . . . .
H44A H 0.9829 0.8439 1.0627 0.102 Uiso 1 1 calc R . . . .
H44B H 1.0185 0.8719 0.9833 0.102 Uiso 1 1 calc R . . . .
Cl1 Cl 0.17997(10) 1.02652(8) 0.87288(7) 0.0535(2) Uani 1 1 d . . . . .
Cl2 Cl 0.02437(14) 0.79596(10) 0.80434(7) 0.0717(4) Uani 1 1 d . . . . .
C43 C 0.0986(5) 0.9273(4) 0.7873(3) 0.0705(14) Uani 1 1 d . . . . .
H43A H 0.0311 0.9598 0.7519 0.085 Uiso 1 1 calc R . . . .
H43B H 0.1620 0.9156 0.7585 0.085 Uiso 1 1 calc R . . . .


_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
W1 P1 2.4952(6) . ?
W1 C41 2.032(3) . ?
W1 C39 2.007(3) . ?
W1 C42 2.025(3) . ?
W1 N3 2.251(2) . ?
W1 C40 1.961(3) . ?
P2 C27 1.827(3) . ?
P2 C33 1.831(3) . ?
P2 C8 1.836(2) . ?
P1 C21 1.828(2) . ?
P1 C6 1.835(2) . ?
P1 C15 1.823(2) . ?
Cl4 C44 1.696(6) . ?
Cl3 C44 1.780(6) . ?
O1 C39 1.141(3) . ?
O4 C42 1.143(3) . ?
O3 C41 1.153(4) . ?
O2 C40 1.160(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C3 1.377(4) . ?
N2 N1 1.347(3) . ?
N2 N3 1.317(3) . ?
N1 C9 1.439(3) . ?
N1 C8 1.371(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(3) . ?
C20 H20 0.9500 . ?
C20 C15 1.393(4) . ?
C20 C19 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.400(4) . ?
C22 C23 1.389(4) . ?
C21 C26 1.390(4) . ?
C6 C1 1.409(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.394(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(4) . ?
C15 C16 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(4) . ?
C36 C35 1.384(4) . ?
N3 C7 1.370(3) . ?
C27 C28 1.390(3) . ?
C27 C32 1.398(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(3) . ?
C34 C35 1.390(4) . ?
C9 C10 1.383(3) . ?
C9 C14 1.378(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(5) . ?
C38 H38 0.9500 . ?
C38 C33 1.398(3) . ?
C38 C37 1.387(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(4) . ?
C1 C2 1.396(3) . ?
C1 C7 1.471(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(4) . ?
C11 C12 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.386(4) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.390(4) . ?
C2 H2 0.9500 . ?
C37 H37 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.389(4) . ?
C8 C7 1.391(3) . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.380(4) . ?
C23 H23 0.9500 . ?
C14 H14 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Cl1 C43 1.739(5) . ?
Cl2 C43 1.723(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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
C41 W1 P1 97.11(8) . . ?
C41 W1 N3 91.32(10) . . ?
C39 W1 P1 169.76(7) . . ?
C39 W1 C41 88.18(11) . . ?
C39 W1 C42 86.20(11) . . ?
C39 W1 N3 93.27(9) . . ?
C42 W1 P1 89.36(7) . . ?
C42 W1 C41 171.88(11) . . ?
C42 W1 N3 94.84(9) . . ?
N3 W1 P1 77.90(5) . . ?
C40 W1 P1 96.14(7) . . ?
C40 W1 C41 87.73(12) . . ?
C40 W1 C39 92.81(10) . . ?
C40 W1 C42 86.71(11) . . ?
C40 W1 N3 173.81(9) . . ?
C27 P2 C33 104.05(11) . . ?
C27 P2 C8 101.83(11) . . ?
C33 P2 C8 105.05(11) . . ?
C21 P1 W1 118.92(8) . . ?
C21 P1 C6 103.82(11) . . ?
C6 P1 W1 105.39(8) . . ?
C15 P1 W1 119.88(8) . . ?
C15 P1 C21 103.26(11) . . ?
C15 P1 C6 103.48(11) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
N3 N2 N1 106.68(19) . . ?
N2 N1 C9 116.3(2) . . ?
N2 N1 C8 111.91(19) . . ?
C8 N1 C9 131.7(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C15 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
O3 C41 W1 174.7(3) . . ?
C22 C21 P1 117.78(19) . . ?
C26 C21 P1 123.0(2) . . ?
C26 C21 C22 119.2(2) . . ?
C5 C6 P1 120.88(18) . . ?
C5 C6 C1 118.9(2) . . ?
C1 C6 P1 120.07(18) . . ?
O1 C39 W1 177.5(2) . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
O4 C42 W1 174.6(2) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C20 C15 P1 122.39(19) . . ?
C16 C15 P1 118.49(19) . . ?
C16 C15 C20 119.1(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
N2 N3 W1 119.38(15) . . ?
N2 N3 C7 109.80(19) . . ?
C7 N3 W1 130.71(16) . . ?
C28 C27 P2 124.4(2) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 P2 116.54(19) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C10 C9 N1 119.4(2) . . ?
C14 C9 N1 118.7(2) . . ?
C14 C9 C10 121.8(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C33 120.5(3) . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C6 C1 C7 122.9(2) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 C7 117.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C34 C33 P2 125.36(19) . . ?
C34 C33 C38 118.9(2) . . ?
C38 C33 P2 115.70(19) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
N1 C8 P2 129.78(18) . . ?
N1 C8 C7 103.4(2) . . ?
C7 C8 P2 124.76(18) . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.7(3) . . ?
C31 C32 H32 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
O2 C40 W1 178.8(2) . . ?
C9 C14 C13 118.9(3) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
N3 C7 C1 123.8(2) . . ?
N3 C7 C8 108.2(2) . . ?
C8 C7 C1 128.0(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
Cl4 C44 Cl3 113.8(3) . . ?
Cl4 C44 H44A 108.8 . . ?
Cl4 C44 H44B 108.8 . . ?
Cl3 C44 H44A 108.8 . . ?
Cl3 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
Cl1 C43 H43A 108.6 . . ?
Cl1 C43 H43B 108.6 . . ?
Cl2 C43 Cl1 114.8(3) . . ?
Cl2 C43 H43A 108.6 . . ?
Cl2 C43 H43B 108.6 . . ?
H43A C43 H43B 107.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-17
_database_code_depnum_ccdc_archive 'CCDC 1943093'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_compound-17         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note  
RESPONSE: Theta min = 2.23 deg. The missing reflection are
(1    0    0), (0    1    0), (0   -1    1), (0    0    1)
(0    1    1), (0    0    2) which have the theta value of 2.15,
1.92, 2.14, 0.93, 2.14, 1.86 deg, respectively, and therefore 
reflections were excluded.
;
_vrf_PLAT911_compound-17         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         13 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during
initial data reduction.
;
_vrf_PLAT913_compound-17         
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....          7 Note  
RESPONSE: This is most likely a low angle reflection, 
which are out side of the limits 2.227 to 31.214 deg.
;
# end Validation Reply Form
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 Cl N3 Ni P2, 3(C6 H6)'
_chemical_formula_sum            'C56 H46 Cl N3 Ni P2'
_chemical_formula_weight         917.06
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.05434(14)
_cell_length_b                   11.14458(16)
_cell_length_c                   22.0783(3)
_cell_angle_alpha                87.1739(12)
_cell_angle_beta                 81.6515(12)
_cell_angle_gamma                71.6855(13)
_cell_volume                     2323.69(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33716
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2860
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
The diffraction data were collected in nine sets of
1510 frames (0.5 deg. width in omega) at phi = 36, 108 and 180 deg. 
A scan time of 16 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.214
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00-180.00  258
  2  ω   -110.00  16.00   0.50   16.00    --  -20.00   0.00-180.00  252
  3  ω    -79.00  19.00   0.50   16.00    --  -20.00 -72.00 -36.00  196
  4  ω    -58.50 -24.50   0.50   16.00    --  -20.00 -72.00 108.00   68
  5  ω    -34.50   5.00   0.50   16.00    --  -20.00 -72.00  36.00   79
  6  ω    -59.00 -28.50   0.50   16.00    --  -20.00  72.00-180.00   61
  7  ω    -63.00  70.00   0.50   16.00    --  -20.00   0.00  36.00  266
  8  ω   -110.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  258
  9  ω    -59.00 -23.00   0.50   16.00    --  -20.00  72.00 108.00   72
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12000
_reflns_number_total             13613
_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.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       1457

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.996         4868     4849       19
 23.01     0.550     0.997         6475     6456       19
 25.24     0.600     0.998         8414     8395       19
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.998        10696    10677       19
 29.84     0.700     0.978        13351    13059      292
 31.21     0.729     0.902        15089    13613     1476
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13613
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+0.6418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P1-C15 \\sim P1-C0
 with sigma of 0.02
 C15-C20 \\sim C0-C2AA
 with sigma of 0.02
 C15-C16 \\sim C0-C4BA
 with sigma of 0.02
 C20-C19 \\sim C2AA-C1AA
 with sigma of 0.02
 C16-C17 \\sim C4BA-C0AA
 with sigma of 0.02
 C18-C19 \\sim C5BA-C1AA
 with sigma of 0.02
 C18-C17 \\sim C5BA-C0AA
 with sigma of 0.02
 P1-C20 \\sim P1-C2AA
 with sigma of 0.04
 P1-C16 \\sim P1-C4BA
 with sigma of 0.04
 C15-C19 \\sim C0-C1AA
 with sigma of 0.04
 C15-C17 \\sim C0-C0AA
 with sigma of 0.04
 C20-C16 \\sim C2AA-C4BA
 with sigma of 0.04
 C20-C18 \\sim C2AA-C5BA
 with sigma of 0.04
 C16-C18 \\sim C4BA-C5BA
 with sigma of 0.04
 C19-C17 \\sim C1AA-C0AA
 with sigma of 0.04
 P1-C21 \\sim P1-C3AA
 with sigma of 0.02
 C21-C26 \\sim C3AA-C4AA
 with sigma of 0.02
 C21-C22 \\sim C3AA-C8AA
 with sigma of 0.02
 C26-C25 \\sim C4AA-C5AA
 with sigma of 0.02
 C23-C24 \\sim C7AA-C6AA
 with sigma of 0.02
 C23-C22 \\sim C7AA-C8AA
 with sigma of 0.02
 C24-C25 \\sim C6AA-C5AA
 with sigma of 0.02
 P1-C26 \\sim P1-C4AA
 with sigma of 0.04
 P1-C22 \\sim P1-C8AA
 with sigma of 0.04
 C21-C23 \\sim C3AA-C7AA
 with sigma of 0.04
 C21-C25 \\sim C3AA-C5AA
 with sigma of 0.04
 C26-C24 \\sim C4AA-C6AA
 with sigma of 0.04
 C26-C22 \\sim C4AA-C8AA
 with sigma of 0.04
 C23-C25 \\sim C7AA-C5AA
 with sigma of 0.04
 C24-C22 \\sim C6AA-C8AA
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C50-C45 \\sim C50A-C45A
 with sigma of 0.02
 C49-C48 \\sim C49A-C48A
 with sigma of 0.02
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C47-C46 \\sim C47A-C46A
 with sigma of 0.02
 C46-C45 \\sim C46A-C45A
 with sigma of 0.02
 C50-C48 \\sim C50A-C48A
 with sigma of 0.04
 C50-C46 \\sim C50A-C46A
 with sigma of 0.04
 C49-C47 \\sim C49A-C47A
 with sigma of 0.04
 C49-C45 \\sim C49A-C45A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 C47-C45 \\sim C47A-C45A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3AA, C8AA, C7AA, C6AA, C5AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 C0, C4BA, C0AA, C5BA, C1AA, C2AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C48A, C47A, C46A, C45A, C50A, C49A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, C50, C49, C48, C47, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C0)=Sof(C4BA)=Sof(H4BA)=Sof(C0AA)=Sof(H0AA)=Sof(C5BA)=Sof(H5BA)=Sof(C1AA)=
 Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=1-FVAR(1)
 Sof(C15)=Sof(C20)=Sof(H20)=Sof(C16)=Sof(H16)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C17)=Sof(H17)=FVAR(1)
 Sof(C3AA)=Sof(C4AA)=Sof(H4AA)=Sof(C5AA)=Sof(H5AA)=Sof(C6AA)=Sof(H6AA)=
 Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=Sof(H8AA)=1-FVAR(2)
 Sof(C21)=Sof(C26)=Sof(H26)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C22)=
 Sof(H22)=Sof(C25)=Sof(H25)=FVAR(2)
 Sof(C50A)=Sof(H50A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=
 Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=1-FVAR(3)
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=
 Sof(C46)=Sof(H46)=Sof(C45)=Sof(H45)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C38(H38), C13(H13), C4(H4), C30(H30), C32(H32), C5(H5), C34(H34),
 C3(H3), C12(H12), C2(H2), C28(H28), C11(H11), C37(H37), C35(H35), C36(H36),
 C20(H20), C10(H10), C42(H42), C16(H16), C29(H29), C54(H54), C43(H43), C52(H52),
  C56(H56), C41(H41), C55(H55), C39(H39), C18(H18), C19(H19), C53(H53),
 C17(H17), C40(H40), C51(H51), C44(H44), C26(H26), C23(H23), C24(H24), C22(H22),
  C25(H25), C4BA(H4BA), C0AA(H0AA), C5BA(H5BA), C1AA(H1AA), C2AA(H2AA),
 C4AA(H4AA), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA), C8AA(H8AA), C50(H50), C49(H49),
  C48(H48), C47(H47), C46(H46), C45(H45), C50A(H50A), C45A(H45A), C46A(H46A),
 C47A(H47A), C48A(H48A), C49A(H49A)
5.b Fitted hexagon refined as free rotating group:
 C50(C49,C48,C47,C46,C45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57494(2) 0.67363(2) 0.24120(2) 0.02472(5) Uani 1 1 d . . . . .
P2 P 0.69680(3) 0.63276(3) 0.31841(2) 0.02507(7) Uani 1 1 d . . . . .
Cl1 Cl 0.38633(3) 0.78894(4) 0.29727(2) 0.03755(8) Uani 1 1 d . . . . .
P1 P 0.47801(3) 0.72139(3) 0.15676(2) 0.02679(7) Uani 1 1 d D . . . .
N3 N 0.93100(15) 0.39587(12) 0.16712(6) 0.0474(3) Uani 1 1 d . . . . .
C15 C 0.4082(10) 0.5974(8) 0.1375(3) 0.0243(11) Uani 0.57(3) 1 d D U P A 1
N2 N 0.90870(14) 0.46697(12) 0.11901(6) 0.0456(3) Uani 1 1 d . . . . .
C27 C 0.83248(13) 0.70999(12) 0.30391(5) 0.0276(2) Uani 1 1 d . . . . .
C31 C 1.05838(14) 0.72928(14) 0.31600(7) 0.0376(3) Uani 1 1 d . . . . .
H31 H 1.1452 0.6984 0.3324 0.045 Uiso 1 1 calc R . . . .
C38 C 0.63508(15) 0.77140(15) 0.42766(7) 0.0394(3) Uani 1 1 d . . . . .
H38 H 0.7044 0.8095 0.4105 0.047 Uiso 1 1 calc R . . . .
C8 C 0.82851(13) 0.45143(11) 0.21437(6) 0.0293(2) Uani 1 1 d . . . . .
N1 N 0.79075(13) 0.56799(11) 0.13440(5) 0.0356(2) Uani 1 1 d . . . . .
C13 C 0.80718(14) 0.40696(13) 0.38378(6) 0.0331(3) Uani 1 1 d . . . . .
H13 H 0.7763 0.4563 0.4200 0.040 Uiso 1 1 calc R . . . .
C4 C 0.80073(18) 0.75291(14) -0.00929(6) 0.0407(3) Uani 1 1 d . . . . .
H4 H 0.8681 0.7611 -0.0428 0.049 Uiso 1 1 calc R . . . .
C30 C 1.03169(15) 0.83789(15) 0.28068(7) 0.0391(3) Uani 1 1 d . . . . .
H30 H 1.1002 0.8811 0.2727 0.047 Uiso 1 1 calc R . . . .
C32 C 0.95945(14) 0.66491(13) 0.32777(6) 0.0330(3) Uani 1 1 d . . . . .
H32 H 0.9786 0.5903 0.3521 0.040 Uiso 1 1 calc R . . . .
C5 C 0.84400(16) 0.67018(14) 0.03790(6) 0.0354(3) Uani 1 1 d . . . . .
H5 H 0.9406 0.6211 0.0366 0.042 Uiso 1 1 calc R . . . .
C1 C 0.60331(14) 0.73228(12) 0.09012(5) 0.0297(2) Uani 1 1 d . . . . .
C34 C 0.50309(16) 0.62789(14) 0.42027(6) 0.0395(3) Uani 1 1 d . . . . .
H34 H 0.4816 0.5676 0.3977 0.047 Uiso 1 1 calc R . . . .
C3 C 0.65993(19) 0.82389(15) -0.00805(6) 0.0436(3) Uani 1 1 d . . . . .
H3 H 0.6306 0.8792 -0.0411 0.052 Uiso 1 1 calc R . . . .
C33 C 0.60683(13) 0.68168(12) 0.39485(5) 0.0294(2) Uani 1 1 d . . . . .
C12 C 0.87118(15) 0.27709(13) 0.38787(6) 0.0367(3) Uani 1 1 d . . . . .
H12 H 0.8847 0.2381 0.4267 0.044 Uiso 1 1 calc R . . . .
C6 C 0.74476(14) 0.65900(12) 0.08768(5) 0.0300(2) Uani 1 1 d . . . . .
C2 C 0.56176(17) 0.81416(14) 0.04157(6) 0.0379(3) Uani 1 1 d . . . . .
H2 H 0.4654 0.8637 0.0425 0.045 Uiso 1 1 calc R . . . .
C14 C 0.78801(13) 0.46528(12) 0.32686(6) 0.0286(2) Uani 1 1 d . . . . .
C9 C 0.83663(13) 0.39206(12) 0.27374(6) 0.0307(2) Uani 1 1 d . . . . .
C28 C 0.80567(16) 0.81956(14) 0.26847(7) 0.0408(3) Uani 1 1 d . . . . .
H28 H 0.7189 0.8508 0.2520 0.049 Uiso 1 1 calc R . . . .
C11 C 0.91506(16) 0.20482(13) 0.33525(7) 0.0386(3) Uani 1 1 d . . . . .
H11 H 0.9563 0.1158 0.3381 0.046 Uiso 1 1 calc R . . . .
C37 C 0.56139(19) 0.80575(18) 0.48608(8) 0.0521(4) Uani 1 1 d . . . . .
H37 H 0.5805 0.8674 0.5086 0.062 Uiso 1 1 calc R . . . .
C35 C 0.43164(18) 0.66232(17) 0.47835(7) 0.0482(4) Uani 1 1 d . . . . .
H35 H 0.3619 0.6248 0.4957 0.058 Uiso 1 1 calc R . . . .
C36 C 0.46086(18) 0.75032(18) 0.51110(7) 0.0516(4) Uani 1 1 d . . . . .
H36 H 0.4118 0.7731 0.5510 0.062 Uiso 1 1 calc R . . . .
C20 C 0.3988(8) 0.5649(7) 0.0782(3) 0.0379(12) Uani 0.57(3) 1 d D U P A 1
H20 H 0.4373 0.6033 0.0436 0.045 Uiso 0.57(3) 1 calc R . P A 1
C10 C 0.89907(15) 0.26165(13) 0.27837(7) 0.0371(3) Uani 1 1 d . . . . .
H10 H 0.9308 0.2116 0.2424 0.045 Uiso 1 1 calc R . . . .
C7 C 0.73583(13) 0.56244(11) 0.19536(5) 0.0277(2) Uani 1 1 d . . . . .
C42 C 0.3171(3) 1.1493(2) 0.33593(11) 0.0703(6) Uani 1 1 d . . . . .
H42 H 0.2515 1.1028 0.3411 0.084 Uiso 1 1 calc R . . . .
C16 C 0.3345(12) 0.5517(10) 0.1866(3) 0.0432(16) Uani 0.57(3) 1 d D U P A 1
H16 H 0.3354 0.5768 0.2270 0.052 Uiso 0.57(3) 1 calc R . P A 1
C29 C 0.90529(18) 0.88352(16) 0.25706(8) 0.0471(4) Uani 1 1 d . . . . .
H29 H 0.8864 0.9586 0.2330 0.057 Uiso 1 1 calc R . . . .
C54 C 0.0472(3) 1.05457(18) 0.54344(10) 0.0618(5) Uani 1 1 d . . . . .
H54 H 0.0807 1.0922 0.5732 0.074 Uiso 1 1 calc R . . . .
C43 C 0.2700(2) 1.2767(2) 0.33060(11) 0.0724(6) Uani 1 1 d . . . . .
H43 H 0.1715 1.3197 0.3332 0.087 Uiso 1 1 calc R . . . .
C52 C -0.0754(3) 0.62487(19) 0.51068(10) 0.0658(6) Uani 1 1 d . . . . .
H52 H -0.1277 0.7112 0.5183 0.079 Uiso 1 1 calc R . . . .
C56 C 0.0890(2) 0.94502(17) 0.44872(9) 0.0618(5) Uani 1 1 d . . . . .
H56 H 0.1512 0.9073 0.4134 0.074 Uiso 1 1 calc R . . . .
C41 C 0.4585(3) 1.0871(2) 0.33383(11) 0.0714(6) Uani 1 1 d . . . . .
H41 H 0.4910 0.9978 0.3382 0.086 Uiso 1 1 calc R . . . .
C55 C 0.1372(2) 0.99943(18) 0.49206(11) 0.0647(5) Uani 1 1 d . . . . .
H55 H 0.2329 0.9990 0.4866 0.078 Uiso 1 1 calc R . . . .
C39 C 0.5076(3) 1.2816(3) 0.31905(10) 0.0743(7) Uani 1 1 d . . . . .
H39 H 0.5738 1.3274 0.3130 0.089 Uiso 1 1 calc R . . . .
C18 C 0.2580(11) 0.4324(10) 0.1199(4) 0.0491(15) Uani 0.57(3) 1 d D U P A 1
H18 H 0.2061 0.3770 0.1136 0.059 Uiso 0.57(3) 1 calc R . P A 1
C19 C 0.3320(12) 0.4753(10) 0.0708(4) 0.0485(14) Uani 0.57(3) 1 d D U P A 1
H19 H 0.3378 0.4432 0.0311 0.058 Uiso 0.57(3) 1 calc R . P A 1
C53 C 0.0574(3) 0.59369(19) 0.47841(9) 0.0625(5) Uani 1 1 d . . . . .
H53 H 0.0969 0.6582 0.4633 0.075 Uiso 1 1 calc R . . . .
C21 C 0.3245(5) 0.8645(4) 0.1528(2) 0.0344(8) Uani 0.533(7) 1 d D U P A 1
C17 C 0.2596(14) 0.4699(12) 0.1776(3) 0.059(2) Uani 0.57(3) 1 d D U P A 1
H17 H 0.2093 0.4400 0.2117 0.071 Uiso 0.57(3) 1 calc R . P A 1
C40 C 0.5522(2) 1.1530(3) 0.32553(12) 0.0776(7) Uani 1 1 d . . . . .
H40 H 0.6504 1.1094 0.3242 0.093 Uiso 1 1 calc R . . . .
C51 C -0.1339(2) 0.5319(2) 0.53225(9) 0.0649(5) Uani 1 1 d . . . . .
H51 H -0.2266 0.5541 0.5544 0.078 Uiso 1 1 calc R . . . .
C44 C 0.3646(3) 1.3437(2) 0.32142(11) 0.0731(6) Uani 1 1 d . . . . .
H44 H 0.3317 1.4330 0.3167 0.088 Uiso 1 1 calc R . . . .
C26 C 0.2040(4) 0.8638(4) 0.12908(18) 0.0425(8) Uani 0.533(7) 1 d D U P A 1
H26 H 0.1959 0.7867 0.1160 0.051 Uiso 0.533(7) 1 calc R . P A 1
C23 C 0.2241(7) 1.0910(4) 0.16892(19) 0.0556(11) Uani 0.533(7) 1 d D U P A 1
H23 H 0.2300 1.1676 0.1836 0.067 Uiso 0.533(7) 1 calc R . P A 1
C24 C 0.1074(5) 1.0881(4) 0.14398(15) 0.0532(10) Uani 0.533(7) 1 d D U P A 1
H24 H 0.0333 1.1646 0.1400 0.064 Uiso 0.533(7) 1 calc R . P A 1
C22 C 0.3333(5) 0.9779(3) 0.17195(16) 0.0425(8) Uani 0.533(7) 1 d D U P A 1
H22 H 0.4162 0.9786 0.1876 0.051 Uiso 0.533(7) 1 calc R . P A 1
C25 C 0.0954(4) 0.9762(4) 0.12451(16) 0.0557(10) Uani 0.533(7) 1 d D U P A 1
H25 H 0.0132 0.9762 0.1081 0.067 Uiso 0.533(7) 1 calc R . P A 1
C0 C 0.3838(13) 0.6178(12) 0.1402(4) 0.0291(16) Uani 0.43(3) 1 d D U P A 2
C4BA C 0.3017(17) 0.5739(17) 0.1857(4) 0.054(3) Uani 0.43(3) 1 d D U P A 2
H4BA H 0.2967 0.5960 0.2271 0.065 Uiso 0.43(3) 1 calc R . P A 2
C0AA C 0.2272(19) 0.4983(19) 0.1709(5) 0.066(3) Uani 0.43(3) 1 d D U P A 2
H0AA H 0.1686 0.4698 0.2022 0.080 Uiso 0.43(3) 1 calc R . P A 2
C5BA C 0.2364(15) 0.4625(16) 0.1104(5) 0.054(2) Uani 0.43(3) 1 d D U P A 2
H5BA H 0.1848 0.4094 0.1007 0.065 Uiso 0.43(3) 1 calc R . P A 2
C1AA C 0.3199(17) 0.5041(17) 0.0651(5) 0.054(2) Uani 0.43(3) 1 d D U P A 2
H1AA H 0.3203 0.4865 0.0234 0.065 Uiso 0.43(3) 1 calc R . P A 2
C2AA C 0.4039(14) 0.5722(13) 0.0808(5) 0.064(3) Uani 0.43(3) 1 d D U P A 2
H2AA H 0.4751 0.5878 0.0511 0.076 Uiso 0.43(3) 1 calc R . P A 2
C3AA C 0.3576(6) 0.8799(5) 0.1578(3) 0.0379(10) Uani 0.467(7) 1 d D U P A 2
C4AA C 0.2266(5) 0.9060(5) 0.1396(2) 0.0462(10) Uani 0.467(7) 1 d D U P A 2
H4AA H 0.1977 0.8393 0.1265 0.055 Uiso 0.467(7) 1 calc R . P A 2
C5AA C 0.1358(6) 1.0295(6) 0.1402(3) 0.0658(15) Uani 0.467(7) 1 d D U P A 2
H5AA H 0.0455 1.0476 0.1271 0.079 Uiso 0.467(7) 1 calc R . P A 2
C6AA C 0.1776(7) 1.1233(5) 0.1596(2) 0.0633(16) Uani 0.467(7) 1 d D U P A 2
H6AA H 0.1156 1.2076 0.1601 0.076 Uiso 0.467(7) 1 calc R . P A 2
C7AA C 0.3093(7) 1.0996(4) 0.1790(2) 0.0627(15) Uani 0.467(7) 1 d D U P A 2
H7AA H 0.3368 1.1669 0.1925 0.075 Uiso 0.467(7) 1 calc R . P A 2
C8AA C 0.3996(6) 0.9770(3) 0.17851(18) 0.0454(9) Uani 0.467(7) 1 d D U P A 2
H8AA H 0.4893 0.9590 0.1921 0.054 Uiso 0.467(7) 1 calc R . P A 2
C50 C 0.6533(6) 0.2393(5) 0.1429(3) 0.0732(16) Uani 0.510(13) 1 d D U P B 1
H50 H 0.6048 0.2958 0.1755 0.088 Uiso 0.510(13) 1 calc R . P B 1
C49 C 0.6702(7) 0.1110(6) 0.1498(2) 0.0736(17) Uani 0.510(13) 1 d DG U P B 1
H49 H 0.6333 0.0797 0.1871 0.088 Uiso 0.510(13) 1 calc R . P B 1
C48 C 0.7412(10) 0.0283(4) 0.1021(3) 0.089(3) Uani 0.510(13) 1 d DG U P B 1
H48 H 0.7528 -0.0595 0.1068 0.106 Uiso 0.510(13) 1 calc R . P B 1
C47 C 0.7952(8) 0.0739(4) 0.0475(3) 0.086(3) Uani 0.510(13) 1 d DG U P B 1
H47 H 0.8437 0.0174 0.0149 0.103 Uiso 0.510(13) 1 calc R . P B 1
C46 C 0.7782(7) 0.2023(5) 0.0405(3) 0.0686(15) Uani 0.510(13) 1 d DG U P B 1
H46 H 0.8151 0.2335 0.0032 0.082 Uiso 0.510(13) 1 calc R . P B 1
C45 C 0.7073(8) 0.2850(3) 0.0882(4) 0.0749(16) Uani 0.510(13) 1 d DG U P B 1
H45 H 0.6957 0.3728 0.0835 0.090 Uiso 0.510(13) 1 calc R . P B 1
C50A C 0.6528(9) 0.1521(8) 0.1410(4) 0.0822(18) Uani 0.490(13) 1 d D U P B 2
H50A H 0.6021 0.1430 0.1798 0.099 Uiso 0.490(13) 1 calc R . P B 2
C45A C 0.7016(11) 0.0539(7) 0.0993(4) 0.0810(17) Uani 0.490(13) 1 d D U P B 2
H45A H 0.6827 -0.0238 0.1085 0.097 Uiso 0.490(13) 1 calc R . P B 2
C46A C 0.7763(12) 0.0700(7) 0.0456(4) 0.0828(19) Uani 0.490(13) 1 d D U P B 2
H46A H 0.8044 0.0033 0.0166 0.099 Uiso 0.490(13) 1 calc R . P B 2
C47A C 0.8133(12) 0.1727(9) 0.0303(4) 0.0844(19) Uani 0.490(13) 1 d D U P B 2
H47A H 0.8733 0.1767 -0.0067 0.101 Uiso 0.490(13) 1 calc R . P B 2
C48A C 0.7621(14) 0.2722(7) 0.0696(4) 0.092(2) Uani 0.490(13) 1 d D U P B 2
H48A H 0.7834 0.3485 0.0591 0.110 Uiso 0.490(13) 1 calc R . P B 2
C49A C 0.6805(11) 0.2642(7) 0.1240(5) 0.0884(19) Uani 0.490(13) 1 d D U P B 2
H49A H 0.6428 0.3355 0.1502 0.106 Uiso 0.490(13) 1 calc R . 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
Ni1 P2 2.1896(3) . ?
Ni1 Cl1 2.1734(3) . ?
Ni1 P1 2.1937(3) . ?
Ni1 C7 1.8882(12) . ?
P2 C27 1.8133(12) . ?
P2 C33 1.8170(12) . ?
P2 C14 1.8163(13) . ?
P1 C15 1.827(5) . ?
P1 C1 1.8185(12) . ?
P1 C21 1.847(4) . ?
P1 C0 1.788(8) . ?
P1 C3AA 1.800(5) . ?
N3 N2 1.2964(18) . ?
N3 C8 1.3727(16) . ?
C15 C20 1.399(6) . ?
C15 C16 1.391(5) . ?
N2 N1 1.3678(16) . ?
C27 C32 1.3877(18) . ?
C27 C28 1.3914(18) . ?
C31 C30 1.382(2) . ?
C31 C32 1.3880(19) . ?
C38 C33 1.3838(19) . ?
C38 C37 1.397(2) . ?
C8 C9 1.4403(17) . ?
C8 C7 1.3831(17) . ?
N1 C6 1.4308(17) . ?
N1 C7 1.3847(16) . ?
C13 C12 1.3913(19) . ?
C13 C14 1.3964(17) . ?
C4 C5 1.382(2) . ?
C4 C3 1.385(2) . ?
C30 C29 1.380(2) . ?
C5 C6 1.4019(17) . ?
C1 C6 1.3945(19) . ?
C1 C2 1.3965(18) . ?
C34 C33 1.3971(19) . ?
C34 C35 1.384(2) . ?
C3 C2 1.388(2) . ?
C12 C11 1.383(2) . ?
C14 C9 1.3992(18) . ?
C9 C10 1.3954(18) . ?
C28 C29 1.3902(19) . ?
C11 C10 1.386(2) . ?
C37 C36 1.380(3) . ?
C35 C36 1.372(3) . ?
C20 C19 1.395(6) . ?
C42 C43 1.354(3) . ?
C42 C41 1.367(3) . ?
C16 C17 1.390(5) . ?
C54 C56 1.354(3) 2_576 ?
C54 C55 1.380(3) . ?
C43 C44 1.370(3) . ?
C52 C53 1.366(3) . ?
C52 C51 1.379(3) . ?
C56 C54 1.354(3) 2_576 ?
C56 C55 1.377(3) . ?
C41 C40 1.354(3) . ?
C39 C40 1.367(4) . ?
C39 C44 1.381(4) . ?
C18 C19 1.377(5) . ?
C18 C17 1.365(6) . ?
C53 C51 1.382(3) 2_566 ?
C21 C26 1.390(5) . ?
C21 C22 1.385(5) . ?
C51 C53 1.382(3) 2_566 ?
C26 C25 1.389(4) . ?
C23 C24 1.376(8) . ?
C23 C22 1.394(6) . ?
C24 C25 1.385(7) . ?
C0 C4BA 1.376(8) . ?
C0 C2AA 1.393(9) . ?
C4BA C0AA 1.368(8) . ?
C0AA C5BA 1.395(8) . ?
C5BA C1AA 1.370(8) . ?
C1AA C2AA 1.387(9) . ?
C3AA C4AA 1.372(6) . ?
C3AA C8AA 1.398(6) . ?
C4AA C5AA 1.392(6) . ?
C5AA C6AA 1.352(9) . ?
C6AA C7AA 1.393(8) . ?
C7AA C8AA 1.382(5) . ?
C50 C49 1.3900 . ?
C50 C45 1.3900 . ?
C49 C48 1.3900 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C46 C45 1.3900 . ?
C50A C45A 1.384(7) . ?
C50A C49A 1.386(8) . ?
C45A C46A 1.345(8) . ?
C46A C47A 1.324(8) . ?
C47A C48A 1.362(8) . ?
C48A C49A 1.369(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ni1 P1 172.004(13) . . ?
Cl1 Ni1 P2 92.422(13) . . ?
Cl1 Ni1 P1 92.814(13) . . ?
C7 Ni1 P2 86.51(4) . . ?
C7 Ni1 Cl1 175.60(4) . . ?
C7 Ni1 P1 88.71(4) . . ?
C27 P2 Ni1 108.04(4) . . ?
C27 P2 C33 105.44(6) . . ?
C27 P2 C14 106.50(6) . . ?
C33 P2 Ni1 119.25(4) . . ?
C14 P2 Ni1 112.80(4) . . ?
C14 P2 C33 103.93(6) . . ?
C15 P1 Ni1 110.7(3) . . ?
C15 P1 C21 101.8(4) . . ?
C1 P1 Ni1 113.19(4) . . ?
C1 P1 C15 104.5(2) . . ?
C1 P1 C21 104.68(15) . . ?
C21 P1 Ni1 120.42(15) . . ?
C0 P1 Ni1 113.9(4) . . ?
C0 P1 C1 109.2(3) . . ?
C0 P1 C3AA 107.3(5) . . ?
C3AA P1 Ni1 112.28(18) . . ?
C3AA P1 C1 99.81(19) . . ?
N2 N3 C8 108.12(12) . . ?
C20 C15 P1 125.4(4) . . ?
C16 C15 P1 114.9(4) . . ?
C16 C15 C20 118.5(5) . . ?
N3 N2 N1 108.02(11) . . ?
C32 C27 P2 122.32(10) . . ?
C32 C27 C28 119.54(12) . . ?
C28 C27 P2 118.13(10) . . ?
C30 C31 C32 120.60(13) . . ?
C33 C38 C37 119.79(15) . . ?
N3 C8 C9 117.93(11) . . ?
N3 C8 C7 110.95(11) . . ?
C7 C8 C9 131.05(11) . . ?
N2 N1 C6 117.80(11) . . ?
N2 N1 C7 111.20(11) . . ?
C7 N1 C6 131.00(11) . . ?
C12 C13 C14 120.51(13) . . ?
C5 C4 C3 120.51(13) . . ?
C29 C30 C31 119.89(13) . . ?
C27 C32 C31 119.77(13) . . ?
C4 C5 C6 119.70(14) . . ?
C6 C1 P1 119.48(9) . . ?
C6 C1 C2 119.00(12) . . ?
C2 C1 P1 121.51(11) . . ?
C35 C34 C33 120.05(15) . . ?
C4 C3 C2 119.88(13) . . ?
C38 C33 P2 122.54(10) . . ?
C38 C33 C34 119.46(12) . . ?
C34 C33 P2 117.99(10) . . ?
C11 C12 C13 119.85(13) . . ?
C5 C6 N1 118.65(12) . . ?
C1 C6 N1 121.05(11) . . ?
C1 C6 C5 120.27(12) . . ?
C3 C2 C1 120.62(14) . . ?
C13 C14 P2 122.83(10) . . ?
C13 C14 C9 119.26(12) . . ?
C9 C14 P2 117.88(9) . . ?
C14 C9 C8 120.26(11) . . ?
C10 C9 C8 119.91(12) . . ?
C10 C9 C14 119.76(12) . . ?
C29 C28 C27 120.27(13) . . ?
C12 C11 C10 120.29(13) . . ?
C36 C37 C38 120.19(16) . . ?
C36 C35 C34 120.41(16) . . ?
C35 C36 C37 120.08(14) . . ?
C19 C20 C15 118.8(5) . . ?
C11 C10 C9 120.27(13) . . ?
C8 C7 Ni1 128.39(9) . . ?
C8 C7 N1 101.70(10) . . ?
N1 C7 Ni1 129.90(10) . . ?
C43 C42 C41 120.3(2) . . ?
C17 C16 C15 121.1(5) . . ?
C30 C29 C28 119.93(14) . . ?
C56 C54 C55 119.9(2) 2_576 . ?
C42 C43 C44 120.0(2) . . ?
C53 C52 C51 120.42(19) . . ?
C54 C56 C55 119.90(19) 2_576 . ?
C40 C41 C42 119.9(2) . . ?
C56 C55 C54 120.2(2) . . ?
C40 C39 C44 118.8(2) . . ?
C17 C18 C19 119.5(5) . . ?
C18 C19 C20 121.4(5) . . ?
C52 C53 C51 119.8(2) . 2_566 ?
C26 C21 P1 122.8(3) . . ?
C22 C21 P1 118.1(3) . . ?
C22 C21 C26 119.0(4) . . ?
C18 C17 C16 120.1(5) . . ?
C41 C40 C39 120.9(2) . . ?
C52 C51 C53 119.8(2) . 2_566 ?
C43 C44 C39 120.1(2) . . ?
C25 C26 C21 119.8(4) . . ?
C24 C23 C22 117.8(4) . . ?
C23 C24 C25 121.5(4) . . ?
C21 C22 C23 121.9(4) . . ?
C24 C25 C26 119.8(4) . . ?
C4BA C0 P1 121.4(7) . . ?
C4BA C0 C2AA 119.4(8) . . ?
C2AA C0 P1 118.9(7) . . ?
C0AA C4BA C0 119.7(8) . . ?
C4BA C0AA C5BA 120.7(8) . . ?
C1AA C5BA C0AA 119.9(7) . . ?
C5BA C1AA C2AA 119.2(8) . . ?
C1AA C2AA C0 119.9(9) . . ?
C4AA C3AA P1 121.5(4) . . ?
C4AA C3AA C8AA 120.1(4) . . ?
C8AA C3AA P1 118.4(4) . . ?
C3AA C4AA C5AA 120.5(5) . . ?
C6AA C5AA C4AA 119.2(5) . . ?
C5AA C6AA C7AA 121.7(5) . . ?
C8AA C7AA C6AA 119.2(5) . . ?
C7AA C8AA C3AA 119.3(5) . . ?
C49 C50 C45 120.0 . . ?
C48 C49 C50 120.0 . . ?
C49 C48 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C45 C50 120.0 . . ?
C45A C50A C49A 117.6(6) . . ?
C46A C45A C50A 119.1(6) . . ?
C47A C46A C45A 124.3(6) . . ?
C46A C47A C48A 117.5(7) . . ?
C47A C48A C49A 121.1(6) . . ?
C48A C49A C50A 120.1(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-6
_database_code_depnum_ccdc_archive 'CCDC 1943094'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_compound-6          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during
initial data reduction.
;
# end Validation Reply Form
_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H29 N3 P2'
_chemical_formula_sum            'C38 H29 N3 P2'
_chemical_formula_weight         589.58
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.9547(5)
_cell_length_b                   10.9927(4)
_cell_length_c                   23.6721(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.244(4)
_cell_angle_gamma                90
_cell_volume                     3105.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7177
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.6040
_cell_measurement_theta_min      2.0500
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77131
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.098
_exptl_special_details           
;
The diffraction data were collected in six sets of
585 frames (0.5 deg. width in omega) at phi = 36,108 
and 180 deg. A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            20849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.126
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  258
  2  ω    -51.50  16.00   0.50   10.00    --  -20.00  72.00 -36.00  135
  3  ω     34.00  66.00   0.50   10.00    --  -20.00  72.00-180.00   64
  4  ω    -20.00  10.00   0.50   10.00    --  -20.00 -72.00  36.00   60
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5594
_reflns_number_total             9083
_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.

PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note  

Theta min = 2.04 deg. The missing reflection are
(1    0    0), (0    0    2) which have the 
theta value of 1.71, 1.72 deg, respectively, and therefore 
reflections were excluded.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        919 Note  

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below
#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.998         3238     3231        7
 23.01     0.550     0.998         4311     4304        7
 25.24     0.600     0.999         5620     5613        7
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999         7155     7147        8
 29.84     0.700     0.979         8926     8741      185
 31.13     0.727     0.907        10009     9083      926
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         9083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.7951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4), C7(H7), C17(H17), C2(H2), C16(H16), C26(H26),
 C12(H12), C11(H11), C13(H13), C10(H10), C20(H20), C30(H30), C28(H28), C18(H18),
  C22(H22), C32(H32), C19(H19), C29(H29), C23(H23), C25(H25), C34(H34),
 C38(H38), C36(H36), C31(H31), C35(H35), C37(H37), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.22357(5) 0.28122(5) 0.63106(2) 0.02358(14) Uani 1 1 d . . . . .
P2 P 0.27099(5) 0.68152(5) 0.87242(2) 0.02468(15) Uani 1 1 d . . . . .
N1 N 0.17770(17) 0.43828(16) 0.73257(8) 0.0286(4) Uani 1 1 d . . . . .
N3 N 0.25710(18) 0.32762(16) 0.79817(8) 0.0320(5) Uani 1 1 d . . . . .
N2 N 0.18224(18) 0.32527(16) 0.75569(8) 0.0327(5) Uani 1 1 d . . . . .
C14 C 0.38579(18) 0.57054(19) 0.88242(9) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.30171(18) 0.44236(17) 0.80340(9) 0.0200(4) Uani 1 1 d . . . . .
C3 C -0.0416(2) 0.5894(2) 0.64121(10) 0.0289(5) Uani 1 1 d . . . . .
H3 H -0.0925 0.6555 0.6432 0.035 Uiso 1 1 calc R . . . .
C5 C 0.03669(19) 0.4268(2) 0.58851(10) 0.0266(5) Uani 1 1 d . . . . .
H5 H 0.0376 0.3812 0.5544 0.032 Uiso 1 1 calc R . . . .
C6 C 0.11100(19) 0.39571(18) 0.63414(9) 0.0232(5) Uani 1 1 d . . . . .
C4 C -0.03814(19) 0.5224(2) 0.59192(10) 0.0283(5) Uani 1 1 d . . . . .
H4 H -0.0872 0.5420 0.5603 0.034 Uiso 1 1 calc R . . . .
C7 C 0.25161(19) 0.5123(2) 0.76159(9) 0.0257(5) Uani 1 1 d . . . . .
H7 H 0.2656 0.5957 0.7543 0.031 Uiso 1 1 calc R . . . .
C17 C -0.0037(2) 0.0051(2) 0.65730(10) 0.0311(5) Uani 1 1 d . . . . .
H17 H -0.0823 -0.0082 0.6538 0.037 Uiso 1 1 calc R . . . .
C2 C 0.02905(19) 0.56028(19) 0.68770(10) 0.0272(5) Uani 1 1 d . . . . .
H2 H 0.0261 0.6050 0.7219 0.033 Uiso 1 1 calc R . . . .
C16 C 0.03989(19) 0.1172(2) 0.64308(9) 0.0269(5) Uani 1 1 d . . . . .
H16 H -0.0093 0.1806 0.6303 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3321(2) 0.3255(2) 0.53389(11) 0.0355(6) Uani 1 1 d . . . . .
H26 H 0.3833 0.3670 0.5593 0.043 Uiso 1 1 calc R . . . .
C27 C 0.24736(18) 0.72385(19) 0.94569(9) 0.0247(5) Uani 1 1 d . . . . .
C9 C 0.38791(18) 0.46777(19) 0.84754(9) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.5544(2) 0.5002(2) 0.93344(10) 0.0334(6) Uani 1 1 d . . . . .
H12 H 0.6115 0.5119 0.9625 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2390(2) 0.26856(19) 0.55450(10) 0.0271(5) Uani 1 1 d . . . . .
C11 C 0.5557(2) 0.3981(2) 0.89924(11) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.6131 0.3389 0.9052 0.041 Uiso 1 1 calc R . . . .
C13 C 0.4701(2) 0.5847(2) 0.92518(10) 0.0292(5) Uani 1 1 d . . . . .
H13 H 0.4692 0.6541 0.9491 0.035 Uiso 1 1 calc R . . . .
C1 C 0.10428(19) 0.46473(19) 0.68357(9) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.15478(19) 0.13782(19) 0.64732(9) 0.0240(5) Uani 1 1 d . . . . .
C10 C 0.4738(2) 0.3823(2) 0.85651(10) 0.0306(5) Uani 1 1 d . . . . .
H10 H 0.4756 0.3125 0.8329 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2250(2) 0.0440(2) 0.66638(10) 0.0316(5) Uani 1 1 d . . . . .
H20 H 0.3037 0.0566 0.6696 0.038 Uiso 1 1 calc R . . . .
C33 C 0.3419(2) 0.8139(2) 0.84441(9) 0.0262(5) Uani 1 1 d . . . . .
C30 C 0.1839(2) 0.7754(2) 1.05474(11) 0.0409(7) Uani 1 1 d . . . . .
H30 H 0.1624 0.7935 1.0918 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1882(2) 0.6398(2) 0.97658(11) 0.0365(6) Uani 1 1 d . . . . .
H28 H 0.1681 0.5638 0.9598 0.044 Uiso 1 1 calc R . . . .
C18 C 0.0668(2) -0.0872(2) 0.67643(10) 0.0345(6) Uani 1 1 d . . . . .
H18 H 0.0370 -0.1637 0.6866 0.041 Uiso 1 1 calc R . . . .
C22 C 0.1663(2) 0.2055(2) 0.51664(10) 0.0352(6) Uani 1 1 d . . . . .
H22 H 0.1034 0.1640 0.5300 0.042 Uiso 1 1 calc R . . . .
C32 C 0.2729(2) 0.8349(2) 0.97068(11) 0.0383(6) Uani 1 1 d . . . . .
H32 H 0.3126 0.8944 0.9507 0.046 Uiso 1 1 calc R . . . .
C19 C 0.1812(2) -0.0677(2) 0.68067(11) 0.0389(6) Uani 1 1 d . . . . .
H19 H 0.2300 -0.1313 0.6935 0.047 Uiso 1 1 calc R . . . .
C29 C 0.1583(2) 0.6643(3) 1.03075(11) 0.0421(7) Uani 1 1 d . . . . .
H29 H 0.1201 0.6046 1.0514 0.050 Uiso 1 1 calc R . . . .
C23 C 0.1862(3) 0.2036(2) 0.45920(11) 0.0441(7) Uani 1 1 d . . . . .
H23 H 0.1360 0.1617 0.4335 0.053 Uiso 1 1 calc R . . . .
C25 C 0.3512(2) 0.3225(3) 0.47650(12) 0.0468(7) Uani 1 1 d . . . . .
H25 H 0.4148 0.3623 0.4628 0.056 Uiso 1 1 calc R . . . .
C34 C 0.2751(2) 0.9143(2) 0.82996(11) 0.0381(6) Uani 1 1 d . . . . .
H34 H 0.1971 0.9114 0.8358 0.046 Uiso 1 1 calc R . . . .
C38 C 0.4544(2) 0.8196(2) 0.83392(11) 0.0403(6) Uani 1 1 d . . . . .
H38 H 0.5016 0.7522 0.8431 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4320(3) 1.0217(3) 0.79717(12) 0.0496(8) Uani 1 1 d . . . . .
H36 H 0.4631 1.0926 0.7812 0.060 Uiso 1 1 calc R . . . .
C31 C 0.2404(3) 0.8594(2) 1.02500(12) 0.0502(8) Uani 1 1 d . . . . .
H31 H 0.2580 0.9361 1.0417 0.060 Uiso 1 1 calc R . . . .
C35 C 0.3202(3) 1.0179(2) 0.80729(11) 0.0448(7) Uani 1 1 d . . . . .
H35 H 0.2738 1.0864 0.7987 0.054 Uiso 1 1 calc R . . . .
C37 C 0.4988(3) 0.9230(3) 0.81010(13) 0.0557(8) Uani 1 1 d . . . . .
H37 H 0.5760 0.9254 0.8027 0.067 Uiso 1 1 calc R . . . .
C24 C 0.2779(3) 0.2620(3) 0.43953(12) 0.0471(8) Uani 1 1 d . . . . .
H24 H 0.2907 0.2604 0.4003 0.057 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C6 1.847(2) . ?
P1 C21 1.837(2) . ?
P1 C15 1.829(2) . ?
P2 C14 1.842(2) . ?
P2 C27 1.833(2) . ?
P2 C33 1.827(2) . ?
N1 N2 1.357(2) . ?
N1 C7 1.358(3) . ?
N1 C1 1.444(3) . ?
N3 N2 1.308(3) . ?
N3 C8 1.372(3) . ?
C14 C9 1.400(3) . ?
C14 C13 1.396(3) . ?
C8 C7 1.364(3) . ?
C8 C9 1.453(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C3 C2 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C5 C4 1.386(3) . ?
C6 C1 1.401(3) . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C17 C18 1.379(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C21 1.389(3) . ?
C26 C25 1.391(3) . ?
C27 C28 1.395(3) . ?
C27 C32 1.383(3) . ?
C9 C10 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C12 C13 1.377(3) . ?
C21 C22 1.397(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(3) . ?
C13 H13 0.9500 . ?
C15 C20 1.389(3) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.385(3) . ?
C33 C34 1.393(3) . ?
C33 C38 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(4) . ?
C30 C31 1.363(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.390(3) . ?
C19 H19 0.9500 . ?
C29 H29 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(4) . ?
C36 C37 1.372(4) . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C24 H24 0.9500 . ?

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
C21 P1 C6 101.82(10) . . ?
C15 P1 C6 103.99(10) . . ?
C15 P1 C21 102.35(10) . . ?
C27 P2 C14 101.54(10) . . ?
C33 P2 C14 102.51(10) . . ?
C33 P2 C27 103.92(10) . . ?
N2 N1 C7 109.52(19) . . ?
N2 N1 C1 121.11(19) . . ?
C7 N1 C1 129.35(19) . . ?
N2 N3 C8 109.45(18) . . ?
N3 N2 N1 107.57(18) . . ?
C9 C14 P2 119.79(17) . . ?
C13 C14 P2 121.44(17) . . ?
C13 C14 C9 118.8(2) . . ?
N3 C8 C9 119.86(19) . . ?
C7 C8 N3 107.4(2) . . ?
C7 C8 C9 132.7(2) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(2) . . ?
C5 C6 P1 124.55(17) . . ?
C1 C6 P1 118.59(17) . . ?
C1 C6 C5 116.6(2) . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C7 C8 106.01(19) . . ?
N1 C7 H7 127.0 . . ?
C8 C7 H7 127.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.1(2) . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C1 C2 H2 120.4 . . ?
C17 C16 H16 119.6 . . ?
C17 C16 C15 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C28 C27 P2 115.94(17) . . ?
C32 C27 P2 125.93(18) . . ?
C32 C27 C28 117.8(2) . . ?
C14 C9 C8 122.92(19) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 C8 117.7(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C26 C21 P1 116.08(19) . . ?
C26 C21 C22 118.7(2) . . ?
C22 C21 P1 125.23(19) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C14 C13 H13 119.3 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C6 C1 N1 120.06(19) . . ?
C2 C1 N1 117.51(19) . . ?
C2 C1 C6 122.4(2) . . ?
C16 C15 P1 125.41(17) . . ?
C20 C15 P1 115.94(18) . . ?
C20 C15 C16 118.6(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C34 C33 P2 116.64(18) . . ?
C38 C33 P2 125.26(18) . . ?
C38 C33 C34 118.0(2) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.6(2) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C30 C29 C28 119.6(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C38 H38 119.7 . . ?
C33 C38 C37 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C6 C1 N1 -5.6(3) . . . . ?
P1 C6 C1 C2 173.91(17) . . . . ?
P1 C21 C22 C23 179.23(18) . . . . ?
P1 C15 C20 C19 179.01(19) . . . . ?
P2 C14 C9 C8 -0.9(3) . . . . ?
P2 C14 C9 C10 -178.22(17) . . . . ?
P2 C14 C13 C12 178.47(18) . . . . ?
P2 C27 C28 C29 -175.5(2) . . . . ?
P2 C27 C32 C31 173.6(2) . . . . ?
P2 C33 C34 C35 -178.6(2) . . . . ?
P2 C33 C38 C37 177.0(2) . . . . ?
N3 C8 C7 N1 0.4(2) . . . . ?
N3 C8 C9 C14 -133.8(2) . . . . ?
N3 C8 C9 C10 43.5(3) . . . . ?
N2 N1 C7 C8 -0.2(2) . . . . ?
N2 N1 C1 C6 -55.4(3) . . . . ?
N2 N1 C1 C2 125.0(2) . . . . ?
N2 N3 C8 C7 -0.5(3) . . . . ?
N2 N3 C8 C9 -179.47(19) . . . . ?
C14 P2 C27 C28 -77.0(2) . . . . ?
C14 P2 C27 C32 109.7(2) . . . . ?
C14 P2 C33 C34 177.44(19) . . . . ?
C14 P2 C33 C38 0.9(2) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C8 N3 N2 N1 0.3(3) . . . . ?
C8 C9 C10 C11 -177.3(2) . . . . ?
C3 C2 C1 N1 179.1(2) . . . . ?
C3 C2 C1 C6 -0.5(3) . . . . ?
C5 C6 C1 N1 179.81(19) . . . . ?
C5 C6 C1 C2 -0.6(3) . . . . ?
C6 P1 C21 C26 104.26(18) . . . . ?
C6 P1 C21 C22 -76.8(2) . . . . ?
C6 P1 C15 C16 19.5(2) . . . . ?
C6 P1 C15 C20 -159.21(17) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C4 C3 C2 C1 1.2(3) . . . . ?
C4 C5 C6 P1 -173.06(17) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C7 N1 N2 N3 -0.1(3) . . . . ?
C7 N1 C1 C6 122.8(2) . . . . ?
C7 N1 C1 C2 -56.8(3) . . . . ?
C7 C8 C9 C14 47.5(4) . . . . ?
C7 C8 C9 C10 -135.2(2) . . . . ?
C17 C16 C15 P1 -179.06(18) . . . . ?
C17 C16 C15 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C26 C21 C22 C23 -1.8(4) . . . . ?
C26 C25 C24 C23 -0.4(4) . . . . ?
C27 P2 C14 C9 142.24(18) . . . . ?
C27 P2 C14 C13 -36.1(2) . . . . ?
C27 P2 C33 C34 -77.1(2) . . . . ?
C27 P2 C33 C38 106.3(2) . . . . ?
C27 C28 C29 C30 2.0(4) . . . . ?
C27 C32 C31 C30 0.4(4) . . . . ?
C9 C14 C13 C12 0.1(3) . . . . ?
C9 C8 C7 N1 179.2(2) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C21 P1 C6 C5 18.8(2) . . . . ?
C21 P1 C6 C1 -155.28(17) . . . . ?
C21 P1 C15 C16 -86.2(2) . . . . ?
C21 P1 C15 C20 95.09(18) . . . . ?
C21 C26 C25 C24 -0.5(4) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C13 C14 C9 C8 177.5(2) . . . . ?
C13 C14 C9 C10 0.2(3) . . . . ?
C13 C12 C11 C10 1.0(4) . . . . ?
C1 N1 N2 N3 178.47(19) . . . . ?
C1 N1 C7 C8 -178.6(2) . . . . ?
C15 P1 C6 C5 -87.3(2) . . . . ?
C15 P1 C6 C1 98.62(18) . . . . ?
C15 P1 C21 C26 -148.37(18) . . . . ?
C15 P1 C21 C22 30.6(2) . . . . ?
C15 C20 C19 C18 -0.3(4) . . . . ?
C33 P2 C14 C9 -110.49(18) . . . . ?
C33 P2 C14 C13 71.1(2) . . . . ?
C33 P2 C27 C28 176.80(18) . . . . ?
C33 P2 C27 C32 3.5(2) . . . . ?
C33 C34 C35 C36 1.9(4) . . . . ?
C33 C38 C37 C36 0.7(5) . . . . ?
C28 C27 C32 C31 0.4(4) . . . . ?
C18 C17 C16 C15 0.7(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C32 C27 C28 C29 -1.6(4) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C25 C26 C21 P1 -179.37(19) . . . . ?
C25 C26 C21 C22 1.6(3) . . . . ?
C34 C33 C38 C37 0.5(4) . . . . ?
C38 C33 C34 C35 -1.8(4) . . . . ?
C31 C30 C29 C28 -1.1(4) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C37 C36 C35 C34 -0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-21
_database_code_depnum_ccdc_archive 'CCDC 1943095'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H28 N3 O P2 Rh'
_chemical_formula_sum            'C39 H28 N3 O P2 Rh'
_chemical_formula_weight         719.49
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2700(4)
_cell_length_b                   12.3139(5)
_cell_length_c                   13.2062(5)
_cell_angle_alpha                85.921(3)
_cell_angle_beta                 80.350(3)
_cell_angle_gamma                74.358(3)
_cell_volume                     1584.91(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21476
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0950
_cell_measurement_theta_min      2.2020
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89386
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
The diffraction data were collected in 12 sets of
1979 frames (0.5 deg. width in omega) at phi = 36, 108 and 180 deg.
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.208
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-180.00  360
  2  ω    -78.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  194
  3  ω    -73.00   5.00   0.50   10.00    --  -20.00 -72.00 -36.00  156
  4  ω    -58.50   1.00   0.50   10.00    --  -20.00  72.00 108.00  119
  5  ω    -39.00  -9.00   0.50   10.00    --  -20.00 -72.00-108.00   60
  6  ω    -59.00  70.00   0.50   10.00    --  -20.00  72.00  36.00  258
  7  ω    -98.00  19.00   0.50   10.00    --  -20.00 -72.00 108.00  234
  8  ω    -59.00   5.00   0.50   10.00    --  -20.00  72.00 -36.00  128
  9  ω    -94.00  30.00   0.50   10.00    --  -20.00   0.00 108.00  248
 10  ω    -39.00  -7.00   0.50   10.00    --  -20.00  72.00-108.00   64
 11  ω    -43.50 -12.00   0.50   10.00    --  -20.00 -72.00  36.00   63
 12  ω   -110.00 -62.50   0.50   10.00    --  -20.00   0.00-108.00   95
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7676
_reflns_number_total             9428
_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.

PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          3 Note

This is most likely a low angle reflection. Please refer to the missing
reflections below sin(th)/lambda = 0.5

#===============================================================================
Missing Reflections (Asym. Refl. Unit) below sin(th)/lambda = 0.5
#===============================================================================
   Nr       H    K    L    sin(th)/lambda   Theta      I(calc)  I(calc)/I(max)
#-------------------------------------------------------------------------------
    1       1    0    0        0.051         2.08*     8435.20      0.11320
    2       0    1    0        0.042         1.72*     1567.77      0.02104
    3       0    0    1        0.038         1.56*       70.25      0.00094
    4       2    1    1        0.101         4.11     14838.92      0.19914
 
  ** Note: I(max) is the maximum I(obs) encountered in the fcf-file **
 
      Starred Reflections have a Theta below Theta(Min) =  2.29
 
                                   From CIF: Theta(Min) =  2.29
  
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        839 Note

The data collection strategy used was to collect fully complete data to
2TH= 50.484 deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below.

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.999         3316     3312        4
 23.01     0.550     0.999         4423     4419        4
 25.24     0.600     0.999         5731     5727        4
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999         7282     7278        4
 29.84     0.700     0.984         9133     8986      147
 31.21     0.729     0.918        10271     9428      843
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.646
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.0662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C37(H37), C20(H20), C13(H13), C28(H28), C36(H36), C2(H2), C12(H12),
 C19(H19), C18(H18), C29(H29), C32(H32), C26(H26), C34(H34), C3(H3), C35(H35),
 C11(H11), C22(H22), C5(H5), C10(H10), C16(H16), C23(H23), C30(H30), C17(H17),
 C4(H4), C31(H31), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Rh1 Rh 0.49085(2) 0.73396(2) 0.76157(2) 0.02055(6) Uani 1 1 d . . . . .
P2 P 0.30086(6) 0.84854(5) 0.85090(5) 0.01869(12) Uani 1 1 d . . . . .
P1 P 0.68476(6) 0.64084(5) 0.65911(5) 0.01830(12) Uani 1 1 d . . . . .
N3 N 0.5678(2) 1.05849(18) 0.68897(19) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.6333(2) 1.00824(18) 0.60521(19) 0.0307(5) Uani 1 1 d . . . . .
O1 O 0.4287(2) 0.52238(17) 0.86162(19) 0.0501(6) Uani 1 1 d . . . . .
C38 C 0.0810(2) 0.7860(2) 0.98001(19) 0.0231(5) Uani 1 1 d . . . . .
H38 H 0.0241 0.8225 0.9312 0.028 Uiso 1 1 calc R . . . .
C37 C 0.0264(3) 0.7341(2) 1.0678(2) 0.0277(5) Uani 1 1 d . . . . .
H37 H -0.0677 0.7351 1.0783 0.033 Uiso 1 1 calc R . . . .
N1 N 0.6189(2) 0.89975(18) 0.61219(18) 0.0278(5) Uani 1 1 d . . . . .
C21 C 0.8400(2) 0.62853(19) 0.71433(19) 0.0222(5) Uani 1 1 d . . . . .
C20 C 0.8232(2) 0.4135(2) 0.61609(18) 0.0209(5) Uani 1 1 d . . . . .
H20 H 0.9051 0.4330 0.6217 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2593(3) 1.0139(2) 0.9972(2) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.1947 0.9776 1.0347 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5083(2) 0.98464(19) 0.74990(19) 0.0195(4) Uani 1 1 d . . . . .
C27 C 0.1658(2) 0.90874(19) 0.77376(18) 0.0198(4) Uani 1 1 d . . . . .
C28 C 0.0527(3) 0.9962(2) 0.80843(19) 0.0252(5) Uani 1 1 d . . . . .
H28 H 0.0477 1.0292 0.8723 0.030 Uiso 1 1 calc R . . . .
C36 C 0.1067(3) 0.6818(2) 1.1393(2) 0.0305(6) Uani 1 1 d . . . . .
H36 H 0.0681 0.6475 1.1994 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6809(2) 0.8289(2) 0.52524(19) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.7714(2) 0.6478(2) 0.44615(19) 0.0260(5) Uani 1 1 d . . . . .
H2 H 0.7935 0.5678 0.4516 0.031 Uiso 1 1 calc R . . . .
C12 C 0.2796(3) 1.1076(2) 1.0373(2) 0.0308(6) Uani 1 1 d . . . . .
H12 H 0.2310 1.1346 1.1022 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3315(2) 0.97117(19) 0.90306(19) 0.0218(5) Uani 1 1 d . . . . .
C33 C 0.2180(2) 0.78439(19) 0.96378(18) 0.0207(5) Uani 1 1 d . . . . .
C19 C 0.8278(3) 0.3030(2) 0.5965(2) 0.0267(5) Uani 1 1 d . . . . .
H19 H 0.9128 0.2470 0.5899 0.032 Uiso 1 1 calc R . . . .
C15 C 0.6987(2) 0.49582(19) 0.62748(17) 0.0191(4) Uani 1 1 d . . . . .
C18 C 0.7107(3) 0.2739(2) 0.5865(2) 0.0309(6) Uani 1 1 d . . . . .
H18 H 0.7150 0.1981 0.5732 0.037 Uiso 1 1 calc R . . . .
C1 C 0.7145(2) 0.7104(2) 0.53447(19) 0.0215(5) Uani 1 1 d . . . . .
C29 C -0.0522(3) 1.0356(2) 0.7515(2) 0.0294(6) Uani 1 1 d . . . . .
H29 H -0.1283 1.0960 0.7757 0.035 Uiso 1 1 calc R . . . .
C32 C 0.1727(3) 0.8627(2) 0.6793(2) 0.0284(5) Uani 1 1 d . . . . .
H32 H 0.2502 0.8042 0.6536 0.034 Uiso 1 1 calc R . . . .
C26 C 0.8324(3) 0.6098(2) 0.8200(2) 0.0324(6) Uani 1 1 d . . . . .
H26 H 0.7474 0.6092 0.8613 0.039 Uiso 1 1 calc R . . . .
C34 C 0.2996(3) 0.7294(2) 1.0363(2) 0.0274(5) Uani 1 1 d . . . . .
H34 H 0.3942 0.7268 1.0252 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7965(3) 0.6993(2) 0.3511(2) 0.0295(6) Uani 1 1 d . . . . .
H3 H 0.8342 0.6552 0.2918 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2449(3) 0.6787(2) 1.1238(2) 0.0318(6) Uani 1 1 d . . . . .
H35 H 0.3013 0.6421 1.1729 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3713(3) 1.1614(2) 0.9818(2) 0.0359(7) Uani 1 1 d . . . . .
H11 H 0.3842 1.2271 1.0079 0.043 Uiso 1 1 calc R . . . .
C22 C 0.9645(3) 0.6310(2) 0.6554(2) 0.0324(6) Uani 1 1 d . . . . .
H22 H 0.9703 0.6452 0.5833 0.039 Uiso 1 1 calc R . . . .
C7 C 0.5392(2) 0.88076(19) 0.70414(19) 0.0213(5) Uani 1 1 d . . . . .
C9 C 0.4276(2) 1.0240(2) 0.8479(2) 0.0236(5) Uani 1 1 d . . . . .
C5 C 0.7081(3) 0.8806(2) 0.4290(2) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.6869 0.9605 0.4224 0.037 Uiso 1 1 calc R . . . .
C10 C 0.4448(3) 1.1204(2) 0.8884(2) 0.0336(6) Uani 1 1 d . . . . .
H10 H 0.5078 1.1583 0.8512 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5807(3) 0.4655(2) 0.6164(2) 0.0284(5) Uani 1 1 d . . . . .
H16 H 0.4955 0.5211 0.6228 0.034 Uiso 1 1 calc R . . . .
C23 C 1.0807(3) 0.6127(3) 0.7018(3) 0.0459(8) Uani 1 1 d . . . . .
H23 H 1.1659 0.6142 0.6612 0.055 Uiso 1 1 calc R . . . .
C30 C -0.0463(3) 0.9872(2) 0.6591(2) 0.0322(6) Uani 1 1 d . . . . .
H30 H -0.1200 1.0125 0.6210 0.039 Uiso 1 1 calc R . . . .
C17 C 0.5861(3) 0.3548(2) 0.5960(2) 0.0356(6) Uani 1 1 d . . . . .
H17 H 0.5051 0.3349 0.5886 0.043 Uiso 1 1 calc R . . . .
C4 C 0.7658(3) 0.8158(2) 0.3434(2) 0.0320(6) Uani 1 1 d . . . . .
H4 H 0.7846 0.8518 0.2786 0.038 Uiso 1 1 calc R . . . .
C31 C 0.0659(3) 0.9026(2) 0.6224(2) 0.0358(6) Uani 1 1 d . . . . .
H31 H 0.0707 0.8711 0.5578 0.043 Uiso 1 1 calc R . . . .
C39 C 0.4512(3) 0.6020(2) 0.8223(2) 0.0305(6) Uani 1 1 d . . . . .
C24 C 1.0732(3) 0.5926(3) 0.8057(3) 0.0501(9) Uani 1 1 d . . . . .
H24 H 1.1532 0.5793 0.8369 0.060 Uiso 1 1 calc R . . . .
C25 C 0.9498(4) 0.5918(3) 0.8647(3) 0.0469(8) Uani 1 1 d . . . . .
H25 H 0.9447 0.5789 0.9369 0.056 Uiso 1 1 calc R . . . .


_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
Rh1 P2 2.2738(6) . ?
Rh1 P1 2.2798(6) . ?
Rh1 C7 2.062(2) . ?
Rh1 C39 1.874(3) . ?
P2 C27 1.823(2) . ?
P2 C14 1.825(2) . ?
P2 C33 1.828(2) . ?
P1 C21 1.827(2) . ?
P1 C15 1.825(2) . ?
P1 C1 1.819(2) . ?
N3 N2 1.297(3) . ?
N3 C8 1.370(3) . ?
N2 N1 1.378(3) . ?
O1 C39 1.138(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.392(3) . ?
C38 C33 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.369(4) . ?
N1 C6 1.443(3) . ?
N1 C7 1.388(3) . ?
C21 C26 1.390(4) . ?
C21 C22 1.388(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(3) . ?
C20 C15 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.382(4) . ?
C13 C14 1.395(3) . ?
C8 C7 1.389(3) . ?
C8 C9 1.453(3) . ?
C27 C28 1.391(3) . ?
C27 C32 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(4) . ?
C6 C1 1.407(3) . ?
C6 C5 1.400(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.398(3) . ?
C2 C3 1.382(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(4) . ?
C14 C9 1.402(3) . ?
C33 C34 1.395(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(4) . ?
C15 C16 1.393(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.389(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C35 H35 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C9 C10 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(4) . ?
C10 H10 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(4) . ?
C17 H17 0.9500 . ?
C4 H4 0.9500 . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(5) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Rh1 P1 172.11(2) . . ?
C7 Rh1 P2 85.77(7) . . ?
C7 Rh1 P1 86.57(7) . . ?
C39 Rh1 P2 93.37(8) . . ?
C39 Rh1 P1 94.40(8) . . ?
C39 Rh1 C7 175.97(11) . . ?
C27 P2 Rh1 113.49(8) . . ?
C27 P2 C14 104.05(11) . . ?
C27 P2 C33 105.02(11) . . ?
C14 P2 Rh1 114.00(8) . . ?
C14 P2 C33 102.91(11) . . ?
C33 P2 Rh1 116.04(8) . . ?
C21 P1 Rh1 112.95(8) . . ?
C15 P1 Rh1 117.62(8) . . ?
C15 P1 C21 103.20(11) . . ?
C1 P1 Rh1 113.45(8) . . ?
C1 P1 C21 104.43(11) . . ?
C1 P1 C15 103.76(11) . . ?
N2 N3 C8 108.4(2) . . ?
N3 N2 N1 107.8(2) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C33 C38 C37 120.0(2) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.8(2) . . ?
C36 C37 H37 119.6 . . ?
N2 N1 C6 117.3(2) . . ?
N2 N1 C7 111.1(2) . . ?
C7 N1 C6 131.5(2) . . ?
C26 C21 P1 117.4(2) . . ?
C22 C21 P1 123.1(2) . . ?
C22 C21 C26 119.4(2) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C15 120.1(2) . . ?
C15 C20 H20 119.9 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.2 . . ?
N3 C8 C7 111.1(2) . . ?
N3 C8 C9 117.8(2) . . ?
C7 C8 C9 131.0(2) . . ?
C28 C27 P2 122.04(18) . . ?
C32 C27 P2 119.06(18) . . ?
C32 C27 C28 118.8(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C1 C6 N1 122.1(2) . . ?
C5 C6 N1 118.5(2) . . ?
C5 C6 C1 119.4(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.2(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C14 P2 120.70(19) . . ?
C13 C14 C9 119.3(2) . . ?
C9 C14 P2 119.96(18) . . ?
C38 C33 P2 123.79(19) . . ?
C38 C33 C34 118.8(2) . . ?
C34 C33 P2 117.37(18) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C15 P1 122.23(18) . . ?
C16 C15 P1 119.03(18) . . ?
C16 C15 C20 118.7(2) . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C6 C1 P1 120.45(18) . . ?
C2 C1 P1 120.94(19) . . ?
C2 C1 C6 118.6(2) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 119.9(2) . . ?
C31 C32 H32 120.1 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(2) . . ?
C35 C34 H34 119.5 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
N1 C7 Rh1 129.10(17) . . ?
N1 C7 C8 101.5(2) . . ?
C8 C7 Rh1 129.24(18) . . ?
C14 C9 C8 123.0(2) . . ?
C10 C9 C8 118.5(2) . . ?
C10 C9 C14 118.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 H31 119.8 . . ?
O1 C39 Rh1 178.0(3) . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-8
_database_code_depnum_ccdc_archive 'CCDC 1943096'
loop_
_audit_author_name
_audit_author_address
'Latchupatula Radhakrishna'
;Chemistry Department, I I T Bombay, Powai, Mumbai
India
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT911_compound-8          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: These reflections were probably affected by 
unexpected deviations in their intensities for symmetry 
equivalent measurements and omitted during initial data 
reduction.
;
# end Validation Reply Form

_audit_creation_date             2019-12-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H29 Mo N3 O4 P2'
_chemical_formula_sum            'C42 H29 Mo N3 O4 P2'
_chemical_formula_weight         797.56
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.9968(8)
_cell_length_b                   19.0202(9)
_cell_length_c                   17.4142(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.220(6)
_cell_angle_gamma                90
_cell_volume                     4350.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7821
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8550
_cell_measurement_theta_min      2.4320
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72508
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.086
_exptl_special_details           
;
The diffraction data were collected in four sets of
670 frames (0.5 deg. width in omega) at phi = 36 and 108 deg. 
A scan time of 10 sec/frame was used.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.1456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.120
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7761
_reflns_number_total             12655
_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.

PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          4 Note

Theta min = 2.23 deg. The missing reflection are
(1    0    0), (1    1    0), (-1   1    1), (0    1    1)
which have the theta value of 1.55, 1.88, 1.94, 1.64 deg, respectively,
and therefore reflections were excluded.

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       1341 Note

#===============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#===============================================================================
Theta sin(th)/Lambda Complete  Expected Measured  Missing
#-------------------------------------------------------------------------------
 20.82     0.500     0.998         4546     4538        8
 23.01     0.550     0.999         6058     6050        8
 25.24     0.600     0.999         7873     7865        8
------------------------------------------------------------ ACTA Min. Res. ---
 27.51     0.650     0.999        10020    10012        8
 29.84     0.700     0.976        12504    12200      304
 31.12     0.727     0.904        14004    12655     1349
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         12655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+9.9686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C2(H2), C5(H5), C22(H22), C26(H26), C10(H10), C16(H16), C3(H3),
 C13(H13), C23(H23), C4(H4), C24(H24), C17(H17), C25(H25), C32(H32), C38(H38),
 C34(H34), C11(H11), C36(H36), C29(H29), C37(H37), C30(H30), C12(H12), C28(H28),
  C20(H20), C18(H18), C31(H31), C19(H19), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73239(3) 0.59916(2) 0.83652(3) 0.02380(12) Uani 1 1 d . . . . .
P2 P 0.32865(10) 0.43730(7) 0.75596(8) 0.0265(3) Uani 1 1 d . . . . .
P1 P 0.63557(9) 0.57125(7) 0.68880(8) 0.0223(3) Uani 1 1 d . . . . .
N1 N 0.4462(3) 0.5477(2) 0.8642(2) 0.0254(9) Uani 1 1 d . . . . .
O3 O 0.6519(3) 0.7538(2) 0.8449(3) 0.0487(11) Uani 1 1 d . . . . .
O1 O 0.8392(3) 0.6037(2) 1.0276(2) 0.0492(11) Uani 1 1 d . . . . .
O2 O 0.9191(3) 0.6788(2) 0.8214(3) 0.0534(12) Uani 1 1 d . . . . .
C9 C 0.3761(4) 0.5747(3) 0.9008(3) 0.0266(11) Uani 1 1 d . . . . .
C21 C 0.5109(4) 0.6116(3) 0.6420(3) 0.0243(11) Uani 1 1 d . . . . .
C14 C 0.3589(4) 0.5382(3) 0.9640(3) 0.0320(12) Uani 1 1 d . . . . .
H14 H 0.3899 0.4937 0.9813 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6064(3) 0.4761(3) 0.6876(3) 0.0215(10) Uani 1 1 d . . . . .
N3 N 0.5848(3) 0.5501(2) 0.8387(2) 0.0242(9) Uani 1 1 d . . . . .
N2 N 0.5332(3) 0.5826(2) 0.8792(2) 0.0277(10) Uani 1 1 d . . . . .
C1 C 0.5627(3) 0.4489(2) 0.7425(3) 0.0207(10) Uani 1 1 d . . . . .
C2 C 0.5459(4) 0.3775(3) 0.7449(3) 0.0298(12) Uani 1 1 d . . . . .
H2 H 0.5168 0.3594 0.7826 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6313(4) 0.4301(3) 0.6356(3) 0.0273(11) Uani 1 1 d . . . . .
H5 H 0.6606 0.4482 0.5979 0.033 Uiso 1 1 calc R . . . .
C33 C 0.3259(4) 0.3696(3) 0.8295(3) 0.0280(11) Uani 1 1 d . . . . .
C22 C 0.4237(4) 0.5738(3) 0.5991(3) 0.0268(11) Uani 1 1 d . . . . .
H22 H 0.4274 0.5240 0.5965 0.032 Uiso 1 1 calc R . . . .
O4 O 0.8688(4) 0.4641(2) 0.8508(3) 0.0625(14) Uani 1 1 d . . . . .
C26 C 0.5039(4) 0.6846(3) 0.6441(3) 0.0322(12) Uani 1 1 d . . . . .
H26 H 0.5626 0.7119 0.6718 0.039 Uiso 1 1 calc R . . . .
C10 C 0.3326(4) 0.6395(3) 0.8757(4) 0.0377(13) Uani 1 1 d . . . . .
H10 H 0.3464 0.6643 0.8333 0.045 Uiso 1 1 calc R . . . .
C16 C 0.6303(4) 0.5903(3) 0.5266(3) 0.0280(11) Uani 1 1 d . . . . .
H16 H 0.5586 0.5946 0.5122 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5714(4) 0.3316(3) 0.6920(4) 0.0345(13) Uani 1 1 d . . . . .
H3 H 0.5592 0.2826 0.6936 0.041 Uiso 1 1 calc R . . . .
C8 C 0.4380(4) 0.4920(3) 0.8115(3) 0.0235(10) Uani 1 1 d . . . . .
C7 C 0.5286(3) 0.4951(2) 0.7964(3) 0.0212(10) Uani 1 1 d . . . . .
C13 C 0.2965(4) 0.5676(3) 1.0004(3) 0.0381(14) Uani 1 1 d . . . . .
H13 H 0.2839 0.5432 1.0435 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6911(4) 0.5789(3) 0.6076(3) 0.0254(11) Uani 1 1 d . . . . .
C23 C 0.3319(4) 0.6072(3) 0.5602(3) 0.0303(12) Uani 1 1 d . . . . .
H23 H 0.2733 0.5805 0.5310 0.036 Uiso 1 1 calc R . . . .
C27 C 0.2233(4) 0.4953(3) 0.7526(3) 0.0264(11) Uani 1 1 d . . . . .
C41 C 0.6738(4) 0.6975(3) 0.8391(3) 0.0316(12) Uani 1 1 d . . . . .
C4 C 0.6145(4) 0.3580(3) 0.6375(3) 0.0354(13) Uani 1 1 d . . . . .
H4 H 0.6324 0.3273 0.6016 0.043 Uiso 1 1 calc R . . . .
C24 C 0.3258(4) 0.6785(3) 0.5639(3) 0.0367(13) Uani 1 1 d . . . . .
H24 H 0.2626 0.7015 0.5377 0.044 Uiso 1 1 calc R . . . .
C17 C 0.6745(4) 0.5954(3) 0.4672(3) 0.0340(12) Uani 1 1 d . . . . .
H17 H 0.6332 0.6036 0.4118 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4114(5) 0.7175(3) 0.6057(4) 0.0435(15) Uani 1 1 d . . . . .
H25 H 0.4066 0.7672 0.6082 0.052 Uiso 1 1 calc R . . . .
C32 C 0.1993(4) 0.5468(3) 0.6937(3) 0.0371(13) Uani 1 1 d . . . . .
H32 H 0.2355 0.5490 0.6567 0.044 Uiso 1 1 calc R . . . .
C38 C 0.2458(4) 0.3219(3) 0.8016(4) 0.0386(14) Uani 1 1 d . . . . .
H38 H 0.1992 0.3247 0.7470 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3980(4) 0.3617(3) 0.9076(3) 0.0325(12) Uani 1 1 d . . . . .
H34 H 0.4549 0.3924 0.9257 0.039 Uiso 1 1 calc R . . . .
C11 C 0.2678(5) 0.6684(3) 0.9133(4) 0.0475(16) Uani 1 1 d . . . . .
H11 H 0.2357 0.7125 0.8959 0.057 Uiso 1 1 calc R . . . .
C36 C 0.3029(5) 0.2642(3) 0.9317(4) 0.0465(16) Uani 1 1 d . . . . .
H36 H 0.2933 0.2293 0.9674 0.056 Uiso 1 1 calc R . . . .
C29 C 0.0881(4) 0.5386(3) 0.7959(4) 0.0414(15) Uani 1 1 d . . . . .
H29 H 0.0480 0.5351 0.8300 0.050 Uiso 1 1 calc R . . . .
C37 C 0.2344(5) 0.2702(3) 0.8542(4) 0.0434(15) Uani 1 1 d . . . . .
H37 H 0.1784 0.2387 0.8360 0.052 Uiso 1 1 calc R . . . .
C30 C 0.0696(4) 0.5920(3) 0.7388(4) 0.0458(15) Uani 1 1 d . . . . .
H30 H 0.0191 0.6264 0.7355 0.055 Uiso 1 1 calc R . . . .
C12 C 0.2516(5) 0.6319(4) 0.9759(4) 0.0461(16) Uani 1 1 d . . . . .
H12 H 0.2088 0.6514 1.0025 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1647(4) 0.4902(3) 0.8037(3) 0.0330(12) Uani 1 1 d . . . . .
H28 H 0.1775 0.4537 0.8433 0.040 Uiso 1 1 calc R . . . .
C40 C 0.8502(4) 0.6484(3) 0.8261(3) 0.0336(13) Uani 1 1 d . . . . .
C20 C 0.7946(4) 0.5728(3) 0.6276(3) 0.0359(13) Uani 1 1 d . . . . .
H20 H 0.8365 0.5655 0.6830 0.043 Uiso 1 1 calc R . . . .
C18 C 0.7778(4) 0.5885(3) 0.4879(4) 0.0422(15) Uani 1 1 d . . . . .
H18 H 0.8079 0.5914 0.4468 0.051 Uiso 1 1 calc R . . . .
C31 C 0.1239(5) 0.5953(4) 0.6871(4) 0.0490(16) Uani 1 1 d . . . . .
H31 H 0.1097 0.6311 0.6467 0.059 Uiso 1 1 calc R . . . .
C42 C 0.8138(4) 0.5099(3) 0.8439(3) 0.0355(13) Uani 1 1 d . . . . .
C19 C 0.8381(4) 0.5773(4) 0.5683(4) 0.0480(17) Uani 1 1 d . . . . .
H19 H 0.9097 0.5726 0.5826 0.058 Uiso 1 1 calc R . . . .
C35 C 0.3868(5) 0.3089(3) 0.9589(4) 0.0436(15) Uani 1 1 d . . . . .
H35 H 0.4358 0.3033 1.0122 0.052 Uiso 1 1 calc R . . . .
C39 C 0.7978(4) 0.6037(3) 0.9583(3) 0.0342(12) 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 P1 2.5152(14) . ?
Mo1 N3 2.279(4) . ?
Mo1 C41 2.049(6) . ?
Mo1 C40 1.959(5) . ?
Mo1 C42 2.024(6) . ?
Mo1 C39 2.000(6) . ?
P2 C33 1.826(5) . ?
P2 C8 1.826(5) . ?
P2 C27 1.826(5) . ?
P1 C21 1.821(5) . ?
P1 C6 1.854(5) . ?
P1 C15 1.839(5) . ?
N1 C9 1.438(6) . ?
N1 N2 1.331(5) . ?
N1 C8 1.380(6) . ?
O3 C41 1.129(6) . ?
O1 C39 1.144(6) . ?
O2 C40 1.151(6) . ?
C9 C14 1.391(7) . ?
C9 C10 1.377(7) . ?
C21 C22 1.391(7) . ?
C21 C26 1.393(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.364(7) . ?
C6 C1 1.400(6) . ?
C6 C5 1.386(6) . ?
N3 N2 1.324(5) . ?
N3 C7 1.363(6) . ?
C1 C2 1.382(7) . ?
C1 C7 1.478(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(7) . ?
C33 C38 1.392(7) . ?
C33 C34 1.393(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(7) . ?
O4 C42 1.141(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(7) . ?
C16 C17 1.381(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C8 C7 1.383(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.374(9) . ?
C15 C20 1.374(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(8) . ?
C27 C32 1.374(7) . ?
C27 C28 1.407(6) . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.382(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(7) . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.376(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.390(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.363(8) . ?
C36 C35 1.393(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(8) . ?
C29 C28 1.383(8) . ?
C37 H37 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.365(8) . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(8) . ?
C31 H31 0.9500 . ?
C19 H19 0.9500 . ?
C35 H35 0.9500 . ?

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
N3 Mo1 P1 76.10(10) . . ?
C41 Mo1 P1 97.85(15) . . ?
C41 Mo1 N3 90.06(18) . . ?
C40 Mo1 P1 100.35(15) . . ?
C40 Mo1 N3 173.9(2) . . ?
C40 Mo1 C41 85.5(2) . . ?
C40 Mo1 C42 86.2(2) . . ?
C40 Mo1 C39 89.2(2) . . ?
C42 Mo1 P1 88.87(16) . . ?
C42 Mo1 N3 98.62(19) . . ?
C42 Mo1 C41 170.1(2) . . ?
C39 Mo1 P1 168.78(16) . . ?
C39 Mo1 N3 94.90(18) . . ?
C39 Mo1 C41 88.7(2) . . ?
C39 Mo1 C42 85.8(2) . . ?
C33 P2 C8 104.3(2) . . ?
C33 P2 C27 103.6(2) . . ?
C8 P2 C27 101.1(2) . . ?
C21 P1 Mo1 117.57(16) . . ?
C21 P1 C6 103.5(2) . . ?
C21 P1 C15 102.5(2) . . ?
C6 P1 Mo1 104.87(15) . . ?
C15 P1 Mo1 123.22(17) . . ?
C15 P1 C6 102.6(2) . . ?
N2 N1 C9 116.9(4) . . ?
N2 N1 C8 112.0(4) . . ?
C8 N1 C9 131.0(4) . . ?
C14 C9 N1 120.2(5) . . ?
C10 C9 N1 118.3(5) . . ?
C10 C9 C14 121.4(5) . . ?
C22 C21 P1 123.3(4) . . ?
C22 C21 C26 118.2(5) . . ?
C26 C21 P1 118.3(4) . . ?
C9 C14 H14 120.8 . . ?
C13 C14 C9 118.4(5) . . ?
C13 C14 H14 120.8 . . ?
C1 C6 P1 119.9(3) . . ?
C5 C6 P1 121.2(4) . . ?
C5 C6 C1 118.8(5) . . ?
N2 N3 Mo1 118.9(3) . . ?
N2 N3 C7 109.1(4) . . ?
C7 N3 Mo1 131.5(3) . . ?
N3 N2 N1 107.0(4) . . ?
C6 C1 C7 121.9(4) . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 C7 118.0(4) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C38 C33 P2 115.1(4) . . ?
C38 C33 C34 119.6(5) . . ?
C34 C33 P2 125.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.8(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.2 . . ?
N1 C8 P2 130.7(3) . . ?
N1 C8 C7 102.8(4) . . ?
C7 C8 P2 125.4(4) . . ?
N3 C7 C1 123.1(4) . . ?
N3 C7 C8 109.0(4) . . ?
C8 C7 C1 127.9(4) . . ?
C14 C13 H13 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C16 C15 P1 121.3(4) . . ?
C20 C15 P1 119.2(4) . . ?
C20 C15 C16 119.5(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C32 C27 P2 116.2(4) . . ?
C32 C27 C28 118.4(5) . . ?
C28 C27 P2 125.4(4) . . ?
O3 C41 Mo1 172.6(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(5) . . ?
C25 C24 H24 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 H25 119.7 . . ?
C27 C32 H32 119.2 . . ?
C27 C32 C31 121.6(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.5(6) . . ?
C37 C38 H38 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 120.0 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C37 C36 H36 119.7 . . ?
C37 C36 C35 120.5(6) . . ?
C35 C36 H36 119.7 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.6(6) . . ?
C36 C37 H37 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.2 . . ?
O2 C40 Mo1 178.1(5) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(5) . . ?
C19 C18 H18 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
O4 C42 Mo1 172.6(5) . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
O1 C39 Mo1 176.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 P1 C21 C22 -129.1(4) . . . . ?
Mo1 P1 C21 C26 55.8(4) . . . . ?
Mo1 P1 C6 C1 49.8(4) . . . . ?
Mo1 P1 C6 C5 -127.1(4) . . . . ?
Mo1 P1 C15 C16 -154.5(3) . . . . ?
Mo1 P1 C15 C20 25.9(5) . . . . ?
Mo1 N3 N2 N1 173.7(3) . . . . ?
Mo1 N3 C7 C1 6.9(7) . . . . ?
Mo1 N3 C7 C8 -171.9(3) . . . . ?
P2 C33 C38 C37 -177.2(4) . . . . ?
P2 C33 C34 C35 178.6(4) . . . . ?
P2 C8 C7 N3 169.0(3) . . . . ?
P2 C8 C7 C1 -9.8(7) . . . . ?
P2 C27 C32 C31 -177.5(5) . . . . ?
P2 C27 C28 C29 178.7(4) . . . . ?
P1 C21 C22 C23 -175.9(4) . . . . ?
P1 C21 C26 C25 176.9(4) . . . . ?
P1 C6 C1 C2 -176.5(4) . . . . ?
P1 C6 C1 C7 6.6(6) . . . . ?
P1 C6 C5 C4 176.6(4) . . . . ?
P1 C15 C20 C19 179.0(5) . . . . ?
N1 C9 C14 C13 176.2(5) . . . . ?
N1 C9 C10 C11 -177.0(5) . . . . ?
N1 C8 C7 N3 0.0(5) . . . . ?
N1 C8 C7 C1 -178.8(5) . . . . ?
C9 N1 N2 N3 -178.7(4) . . . . ?
C9 N1 C8 P2 9.5(8) . . . . ?
C9 N1 C8 C7 177.7(5) . . . . ?
C9 C14 C13 C12 -0.2(8) . . . . ?
C9 C10 C11 C12 1.6(9) . . . . ?
C21 P1 C6 C1 -74.0(4) . . . . ?
C21 P1 C6 C5 109.1(4) . . . . ?
C21 P1 C15 C16 -19.1(5) . . . . ?
C21 P1 C15 C20 161.3(4) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C21 C26 C25 C24 -1.2(9) . . . . ?
C14 C9 C10 C11 -1.5(8) . . . . ?
C14 C13 C12 C11 0.4(9) . . . . ?
C6 P1 C21 C22 -14.0(4) . . . . ?
C6 P1 C21 C26 170.9(4) . . . . ?
C6 P1 C15 C16 88.0(4) . . . . ?
C6 P1 C15 C20 -91.5(5) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
C6 C1 C7 N3 -44.4(7) . . . . ?
C6 C1 C7 C8 134.2(5) . . . . ?
C6 C5 C4 C3 0.3(8) . . . . ?
N2 N1 C9 C14 -110.0(5) . . . . ?
N2 N1 C9 C10 65.6(6) . . . . ?
N2 N1 C8 P2 -167.3(4) . . . . ?
N2 N1 C8 C7 0.9(5) . . . . ?
N2 N3 C7 C1 178.1(4) . . . . ?
N2 N3 C7 C8 -0.8(5) . . . . ?
C1 C6 C5 C4 -0.4(8) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C1 C7 N3 138.7(5) . . . . ?
C2 C1 C7 C8 -42.7(7) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C5 C6 C1 C2 0.5(7) . . . . ?
C5 C6 C1 C7 -176.4(4) . . . . ?
C33 P2 C8 N1 -84.7(5) . . . . ?
C33 P2 C8 C7 109.5(4) . . . . ?
C33 P2 C27 C32 -172.1(4) . . . . ?
C33 P2 C27 C28 6.5(5) . . . . ?
C33 C38 C37 C36 -2.3(9) . . . . ?
C33 C34 C35 C36 -0.1(8) . . . . ?
C22 C21 C26 C25 1.5(7) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C26 C21 C22 C23 -0.8(7) . . . . ?
C10 C9 C14 C13 0.7(8) . . . . ?
C10 C11 C12 C13 -1.1(10) . . . . ?
C16 C15 C20 C19 -0.6(8) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C8 P2 C33 C38 178.1(4) . . . . ?
C8 P2 C33 C34 -4.0(5) . . . . ?
C8 P2 C27 C32 80.1(5) . . . . ?
C8 P2 C27 C28 -101.4(5) . . . . ?
C8 N1 C9 C14 73.4(7) . . . . ?
C8 N1 C9 C10 -111.1(6) . . . . ?
C8 N1 N2 N3 -1.4(5) . . . . ?
C7 N3 N2 N1 1.3(5) . . . . ?
C7 C1 C2 C3 176.4(5) . . . . ?
C15 P1 C21 C22 92.4(4) . . . . ?
C15 P1 C21 C26 -82.7(4) . . . . ?
C15 P1 C6 C1 179.6(4) . . . . ?
C15 P1 C6 C5 2.7(5) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C15 C20 C19 C18 0.5(10) . . . . ?
C23 C24 C25 C26 0.1(9) . . . . ?
C27 P2 C33 C38 72.7(4) . . . . ?
C27 P2 C33 C34 -109.5(5) . . . . ?
C27 P2 C8 N1 22.7(5) . . . . ?
C27 P2 C8 C7 -143.2(4) . . . . ?
C27 C32 C31 C30 -1.4(10) . . . . ?
C17 C16 C15 P1 -179.6(4) . . . . ?
C17 C16 C15 C20 0.0(8) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C32 C27 C28 C29 -2.9(8) . . . . ?
C38 C33 C34 C35 -3.6(8) . . . . ?
C34 C33 C38 C37 4.8(8) . . . . ?
C29 C30 C31 C32 -2.1(10) . . . . ?
C37 C36 C35 C34 2.6(9) . . . . ?
C30 C29 C28 C27 -0.5(9) . . . . ?
C28 C27 C32 C31 3.8(9) . . . . ?
C28 C29 C30 C31 3.0(10) . . . . ?
C35 C36 C37 C38 -1.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
