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

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

data_hw_a
_database_code_depnum_ccdc_archive 'CCDC 1916045'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 N6 P'
_chemical_formula_sum            'C22 H19 N6 P'
_chemical_formula_weight         398.40
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   17.416(4)
_cell_length_b                   8.4390(17)
_cell_length_c                   40.806(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5997(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    63347
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      1.50
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2496
_exptl_crystal_recrystallization_method 
'The material was recrystallised from toluene by slow evaporation'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            80621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10540
_reflns_number_total             11783
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.379
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 4453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0058(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11783
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.056
_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)+(0.0884P)²+3.0083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.91(13)
 0.09(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C404(H404), C22(H22), C301(H301), C61(H61), C60(H60), C405(H405), C80(H80),
 C50(H50), C20(H20), C40(H40), C52(H52), C30(H30), C62(H62), C203(H203),
 C32(H32), C31(H31), C603(H603), C602(H602), C101(H101), C303(H303), C21(H21),
 C82(H82), C201(H201), C10(H10), C92(H92), C42(H42), C102(H102), C41(H41),
 C12(H12), C70(H70), C302(H302), C601(H601), C9(H9), C11(H11), C304(H304),
 C103(H103), C72(H72), C604(H604), C51(H51), C305(H305), C81(H81), C605(H605),
 C17(H17), C18(H18), C71(H71), C90(H90), C19(H19), C401(H401), C505(H505),
 C403(H403), C1F(H1F), C402(H402), C91(H91), C501(H501), C502(H502), C504(H504),
  C503(H503)
;
_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 0.56700(7) 0.50350(14) 0.48430(3) 0.0417(3) Uani 1 1 d . . . . .
P2 P 0.34972(7) 0.00127(15) 0.35496(3) 0.0408(3) Uani 1 1 d . . . . .
P3 P 0.38232(8) 0.57021(17) 0.68796(3) 0.0496(3) Uani 1 1 d . . . . .
N10 N 0.5810(2) 0.8426(5) 0.48928(10) 0.0417(9) Uani 1 1 d . . . . .
N21 N 0.6634(2) 0.6677(6) 0.43408(10) 0.0460(9) Uani 1 1 d . . . . .
N30 N 0.4716(2) 0.7496(5) 0.46197(10) 0.0417(9) Uani 1 1 d . . . . .
N60 N 0.4472(2) 0.2456(5) 0.37684(10) 0.0407(8) Uani 1 1 d . . . . .
N20 N 0.5911(2) 0.7288(5) 0.43675(10) 0.0407(8) Uani 1 1 d . . . . .
N40 N 0.3379(2) 0.3412(5) 0.34958(10) 0.0438(9) Uani 1 1 d . . . . .
N11 N 0.5521(2) 0.8582(6) 0.51996(10) 0.0479(10) Uani 1 1 d . . . . .
N31 N 0.4296(2) 0.6343(5) 0.44669(11) 0.0465(9) Uani 1 1 d . . . . .
N50 N 0.3277(2) 0.2298(5) 0.40223(10) 0.0414(9) Uani 1 1 d . . . . .
N61 N 0.4879(2) 0.1308(5) 0.39197(11) 0.0471(9) Uani 1 1 d . . . . .
N80 N 0.3742(2) 0.8900(6) 0.69520(12) 0.0518(10) Uani 1 1 d . . . . .
N90 N 0.4990(2) 0.7873(6) 0.69497(11) 0.0515(10) Uani 1 1 d . . . . .
N41 N 0.3658(3) 0.3536(6) 0.31864(11) 0.0517(10) Uani 1 1 d . . . . .
N51 N 0.2563(2) 0.1677(5) 0.40608(10) 0.0449(9) Uani 1 1 d . . . . .
N81 N 0.2973(3) 0.8698(6) 0.69191(15) 0.0639(13) Uani 1 1 d . . . . .
N70 N 0.4325(3) 0.8240(6) 0.64502(11) 0.0501(10) Uani 1 1 d . . . . .
N91 N 0.5033(3) 0.7624(6) 0.72790(12) 0.0576(11) Uani 1 1 d . . . . .
C1 C 0.5517(3) 0.7181(6) 0.46807(12) 0.0413(10) Uani 1 1 d . . . . .
N71 N 0.4612(3) 0.7184(7) 0.62315(13) 0.0647(13) Uani 1 1 d . . . . .
C404 C 0.1505(3) 0.1217(8) 0.30820(15) 0.0593(14) Uani 1 1 d . . . . .
H404 H 0.101762 0.160699 0.314850 0.071 Uiso 1 1 calc R . . . .
C600 C 0.3234(3) 0.5136(6) 0.65288(13) 0.0464(11) Uani 1 1 d . . . . .
C2 C 0.3667(3) 0.2167(6) 0.37069(12) 0.0408(10) Uani 1 1 d . . . . .
C22 C 0.6842(3) 0.7042(6) 0.40359(13) 0.0470(11) Uani 1 1 d . . . . .
H22 H 0.732454 0.677083 0.394272 0.056 Uiso 1 1 calc R . . . .
C301 C 0.4497(3) -0.2142(7) 0.33102(15) 0.0556(13) Uani 1 1 d . . . . .
H301 H 0.417702 -0.282678 0.343476 0.067 Uiso 1 1 calc R . . . .
C300 C 0.4353(3) -0.0521(7) 0.33108(12) 0.0443(10) Uani 1 1 d . . . . .
C100 C 0.4795(3) 0.4508(7) 0.50648(12) 0.0456(10) Uani 1 1 d . . . . .
C61 C 0.5550(3) 0.3587(7) 0.39041(15) 0.0525(12) Uani 1 1 d . . . . .
H61 H 0.595772 0.432109 0.393356 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4861(3) 0.3866(6) 0.37599(13) 0.0460(11) Uani 1 1 d . . . . .
H60 H 0.468488 0.484029 0.367108 0.055 Uiso 1 1 calc R . . . .
C405 C 0.2069(3) 0.0930(7) 0.33137(14) 0.0511(12) Uani 1 1 d . . . . .
H405 H 0.196134 0.111953 0.353856 0.061 Uiso 1 1 calc R . . . .
C80 C 0.3916(4) 1.0220(7) 0.71186(15) 0.0549(13) Uani 1 1 d . . . . .
H80 H 0.441633 1.058389 0.717334 0.066 Uiso 1 1 calc R . . . .
C50 C 0.3519(3) 0.3059(7) 0.42941(13) 0.0474(11) Uani 1 1 d . . . . .
H50 H 0.399979 0.357060 0.432353 0.057 Uiso 1 1 calc R . . . .
C20 C 0.5676(3) 0.8004(7) 0.40876(12) 0.0462(11) Uani 1 1 d . . . . .
H20 H 0.519423 0.850024 0.405007 0.055 Uiso 1 1 calc R . . . .
C40 C 0.2804(3) 0.4460(7) 0.35532(14) 0.0513(12) Uani 1 1 d . . . . .
H40 H 0.252066 0.457600 0.375080 0.062 Uiso 1 1 calc R . . . .
C400 C 0.2789(3) 0.0372(7) 0.32244(13) 0.0472(11) Uani 1 1 d . . . . .
C52 C 0.2362(3) 0.2078(7) 0.43622(13) 0.0468(11) Uani 1 1 d . . . . .
H52 H 0.188578 0.180521 0.446057 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4330(3) 0.8887(6) 0.46341(13) 0.0464(11) Uani 1 1 d . . . . .
H30 H 0.451152 0.985331 0.472516 0.056 Uiso 1 1 calc R . . . .
C62 C 0.5536(3) 0.2004(7) 0.39998(14) 0.0507(12) Uani 1 1 d . . . . .
H62 H 0.594729 0.148547 0.410913 0.061 Uiso 1 1 calc R . . . .
C203 C 0.7434(4) 0.5705(8) 0.56795(16) 0.0633(15) Uani 1 1 d . . . . .
H203 H 0.780827 0.581070 0.584743 0.076 Uiso 1 1 calc R . . . .
C32 C 0.3641(3) 0.7056(7) 0.43949(15) 0.0532(13) Uani 1 1 d . . . . .
H32 H 0.322391 0.654414 0.428830 0.064 Uiso 1 1 calc R . . . .
C31 C 0.3628(3) 0.8635(7) 0.44923(15) 0.0523(12) Uani 1 1 d . . . . .
H31 H 0.322138 0.937583 0.446619 0.063 Uiso 1 1 calc R . . . .
C603 C 0.2188(4) 0.3992(8) 0.60708(15) 0.0607(14) Uani 1 1 d . . . . .
H603 H 0.184090 0.359562 0.591117 0.073 Uiso 1 1 calc R . . . .
C500 C 0.4669(3) 0.4427(7) 0.68373(15) 0.0559(13) Uani 1 1 d . . . . .
C602 C 0.2267(4) 0.5603(8) 0.61100(14) 0.0600(14) Uani 1 1 d . . . . .
H602 H 0.196961 0.631409 0.598172 0.072 Uiso 1 1 calc R . . . .
C101 C 0.4655(3) 0.2897(7) 0.50673(14) 0.0512(12) Uani 1 1 d . . . . .
H101 H 0.498046 0.221854 0.494380 0.061 Uiso 1 1 calc R . . . .
C303 C 0.5578(3) -0.1775(8) 0.29601(15) 0.0595(14) Uani 1 1 d . . . . .
H303 H 0.599788 -0.219907 0.284022 0.071 Uiso 1 1 calc R . . . .
C21 C 0.6271(3) 0.7869(7) 0.38699(14) 0.0541(13) Uani 1 1 d . . . . .
H21 H 0.628894 0.825811 0.365152 0.065 Uiso 1 1 calc R . . . .
C82 C 0.2673(4) 0.9962(7) 0.70679(18) 0.0623(16) Uani 1 1 d . . . . .
H82 H 0.213703 1.015780 0.708418 0.075 Uiso 1 1 calc R . . . .
C201 C 0.7086(3) 0.5864(7) 0.51114(15) 0.0524(12) Uani 1 1 d . . . . .
H201 H 0.722820 0.607670 0.489102 0.063 Uiso 1 1 calc R . . . .
C10 C 0.6386(3) 0.9472(7) 0.48318(14) 0.0509(12) Uani 1 1 d . . . . .
H10 H 0.667392 0.956102 0.463498 0.061 Uiso 1 1 calc R . . . .
C92 C 0.5779(4) 0.7702(8) 0.73379(18) 0.0647(15) Uani 1 1 d . . . . .
H92 H 0.599799 0.758819 0.754974 0.078 Uiso 1 1 calc R . . . .
C42 C 0.3255(4) 0.4721(7) 0.30537(16) 0.0571(14) Uani 1 1 d . . . . .
H42 H 0.333090 0.510894 0.283756 0.069 Uiso 1 1 calc R . . . .
C3 C 0.4240(3) 0.7773(7) 0.67928(13) 0.0510(12) Uani 1 1 d . . . . .
C102 C 0.4054(4) 0.2239(8) 0.52450(15) 0.0601(14) Uani 1 1 d . . . . .
H102 H 0.397407 0.112529 0.524481 0.072 Uiso 1 1 calc R . . . .
C41 C 0.2710(4) 0.5317(8) 0.32711(16) 0.0611(15) Uani 1 1 d . . . . .
H41 H 0.235087 0.614201 0.323206 0.073 Uiso 1 1 calc R . . . .
C12 C 0.5927(3) 0.9772(7) 0.53314(15) 0.0538(13) Uani 1 1 d . . . . .
H12 H 0.585697 1.015985 0.554787 0.065 Uiso 1 1 calc R . . . .
C7 C 0.6336(3) 0.5370(7) 0.51829(13) 0.0480(11) Uani 1 1 d . . . . .
C70 C 0.4245(4) 0.9722(8) 0.63235(16) 0.0609(14) Uani 1 1 d . . . . .
H70 H 0.406533 1.064005 0.643431 0.073 Uiso 1 1 calc R . . . .
C302 C 0.5096(4) -0.2769(8) 0.31319(16) 0.0618(15) Uani 1 1 d . . . . .
H302 H 0.517595 -0.388239 0.312725 0.074 Uiso 1 1 calc R . . . .
C601 C 0.2786(3) 0.6174(8) 0.63392(15) 0.0602(14) Uani 1 1 d . . . . .
H601 H 0.283858 0.728577 0.636860 0.072 Uiso 1 1 calc R . . . .
C9 C 0.6700(4) 0.5208(9) 0.57545(16) 0.0662(16) Uani 1 1 d . . . . .
H9 H 0.656556 0.498649 0.597542 0.079 Uiso 1 1 calc R . . . .
C11 C 0.6159(4) 0.5032(7) 0.55093(15) 0.0567(15) Uani 1 1 d . . . . .
H11 H 0.565792 0.467412 0.556375 0.068 Uiso 1 1 calc R . . . .
C304 C 0.5449(4) -0.0178(8) 0.29629(15) 0.0590(15) Uani 1 1 d . . . . .
H304 H 0.578780 0.050227 0.284661 0.071 Uiso 1 1 calc R . . . .
C103 C 0.3577(4) 0.3218(8) 0.54209(16) 0.0632(15) Uani 1 1 d . . . . .
H103 H 0.316179 0.278376 0.554254 0.076 Uiso 1 1 calc R . . . .
C72 C 0.4702(4) 0.8035(9) 0.59594(15) 0.0691(17) Uani 1 1 d . . . . .
H72 H 0.489482 0.762053 0.575911 0.083 Uiso 1 1 calc R . . . .
C604 C 0.2605(4) 0.2941(8) 0.62589(17) 0.0677(16) Uani 1 1 d . . . . .
H604 H 0.254174 0.183055 0.623224 0.081 Uiso 1 1 calc R . . . .
C51 C 0.2940(3) 0.2954(7) 0.45187(13) 0.0513(12) Uani 1 1 d . . . . .
H51 H 0.293100 0.338197 0.473400 0.062 Uiso 1 1 calc R . . . .
C305 C 0.4837(3) 0.0469(7) 0.31315(14) 0.0527(12) Uani 1 1 d . . . . .
H305 H 0.474569 0.157814 0.312524 0.063 Uiso 1 1 calc R . . . .
C81 C 0.3228(4) 1.0955(8) 0.71958(16) 0.0652(16) Uani 1 1 d . . . . .
H81 H 0.315429 1.192262 0.731067 0.078 Uiso 1 1 calc R . . . .
C605 C 0.3116(4) 0.3535(7) 0.64868(16) 0.0616(14) Uani 1 1 d . . . . .
H605 H 0.339625 0.281255 0.661945 0.074 Uiso 1 1 calc R . . . .
C17 C 0.4308(3) 0.5485(7) 0.52412(14) 0.0526(12) Uani 1 1 d . . . . .
H17 H 0.438803 0.659846 0.523967 0.063 Uiso 1 1 calc R . . . .
C18 C 0.7619(3) 0.6045(8) 0.53593(16) 0.0608(14) Uani 1 1 d . . . . .
H18 H 0.812136 0.640909 0.530790 0.073 Uiso 1 1 calc R . . . .
C71 C 0.4477(4) 0.9622(10) 0.60044(17) 0.0704(17) Uani 1 1 d . . . . .
H71 H 0.448467 1.044787 0.584626 0.085 Uiso 1 1 calc R . . . .
C90 C 0.5693(3) 0.8062(8) 0.68106(17) 0.0619(15) Uani 1 1 d . . . . .
H90 H 0.580167 0.822584 0.658504 0.074 Uiso 1 1 calc R . . . .
C19 C 0.6470(4) 1.0374(8) 0.51082(16) 0.0608(15) Uani 1 1 d . . . . .
H19 H 0.681985 1.122205 0.514220 0.073 Uiso 1 1 calc R . . . .
C401 C 0.2920(4) 0.0035(8) 0.28962(15) 0.0580(15) Uani 1 1 d . . . . .
H401 H 0.340372 -0.037438 0.282932 0.070 Uiso 1 1 calc R . . . .
C505 C 0.4991(4) 0.3917(8) 0.71311(19) 0.0679(16) Uani 1 1 d . . . . .
H505 H 0.477760 0.426280 0.733313 0.081 Uiso 1 1 calc R . . . .
C403 C 0.1649(4) 0.0941(10) 0.27583(15) 0.0674(17) Uani 1 1 d . . . . .
H403 H 0.127223 0.118920 0.259780 0.081 Uiso 1 1 calc R . . . .
C1F C 0.3703(4) 0.4852(8) 0.54204(17) 0.0602(15) Uani 1 1 d . . . . .
H1F H 0.337535 0.553061 0.554261 0.072 Uiso 1 1 calc R . . . .
C402 C 0.2349(4) 0.0294(10) 0.26650(16) 0.0686(17) Uani 1 1 d . . . . .
H402 H 0.243753 0.002833 0.244194 0.082 Uiso 1 1 calc R . . . .
C91 C 0.6204(4) 0.7968(9) 0.70577(19) 0.0698(17) Uani 1 1 d . . . . .
H91 H 0.674631 0.806588 0.704224 0.084 Uiso 1 1 calc R . . . .
C501 C 0.4975(4) 0.3892(8) 0.65410(18) 0.0681(16) Uani 1 1 d . . . . .
H501 H 0.475699 0.421361 0.633821 0.082 Uiso 1 1 calc R . . . .
C502 C 0.5606(4) 0.2877(9) 0.6549(3) 0.088(2) Uani 1 1 d . . . . .
H502 H 0.582065 0.252190 0.634755 0.105 Uiso 1 1 calc R . . . .
C504 C 0.5626(5) 0.2900(10) 0.7132(3) 0.088(2) Uani 1 1 d . . . . .
H504 H 0.584901 0.257284 0.733335 0.105 Uiso 1 1 calc R . . . .
C503 C 0.5926(4) 0.2375(9) 0.6837(3) 0.085(2) Uani 1 1 d . . . . .
H503 H 0.635218 0.167181 0.683479 0.102 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 C1 1.946(5) . ?
P1 C100 1.828(5) . ?
P1 C7 1.831(6) . ?
P2 C2 1.951(5) . ?
P2 C300 1.837(5) . ?
P2 C400 1.836(5) . ?
P3 C600 1.825(5) . ?
P3 C500 1.832(6) . ?
P3 C3 1.925(6) . ?
N10 N11 1.355(6) . ?
N10 C1 1.453(6) . ?
N10 C10 1.360(7) . ?
N21 N20 1.365(5) . ?
N21 C22 1.332(7) . ?
N30 N31 1.367(6) . ?
N30 C1 1.442(6) . ?
N30 C30 1.354(6) . ?
N60 N61 1.349(6) . ?
N60 C2 1.445(6) . ?
N60 C60 1.369(6) . ?
N20 C1 1.454(6) . ?
N20 C20 1.355(6) . ?
N40 N41 1.357(6) . ?
N40 C2 1.449(6) . ?
N40 C40 1.356(7) . ?
N11 C12 1.341(7) . ?
N31 C32 1.323(7) . ?
N50 N51 1.359(5) . ?
N50 C2 1.460(6) . ?
N50 C50 1.349(6) . ?
N61 C62 1.328(7) . ?
N80 N81 1.357(6) . ?
N80 C80 1.340(7) . ?
N80 C3 1.441(7) . ?
N90 N91 1.362(6) . ?
N90 C3 1.458(7) . ?
N90 C90 1.358(7) . ?
N41 C42 1.336(7) . ?
N51 C52 1.322(7) . ?
N81 C82 1.334(8) . ?
N70 N71 1.357(7) . ?
N70 C3 1.460(7) . ?
N70 C70 1.361(8) . ?
N91 C92 1.322(8) . ?
N71 C72 1.332(8) . ?
C404 H404 0.9500 . ?
C404 C405 1.385(8) . ?
C404 C403 1.364(9) . ?
C600 C601 1.406(8) . ?
C600 C605 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(8) . ?
C301 H301 0.9500 . ?
C301 C300 1.390(8) . ?
C301 C302 1.378(8) . ?
C300 C305 1.394(8) . ?
C100 C101 1.381(8) . ?
C100 C17 1.384(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.356(8) . ?
C61 C62 1.392(8) . ?
C60 H60 0.9500 . ?
C405 H405 0.9500 . ?
C405 C400 1.388(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.386(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.365(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.369(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(9) . ?
C400 C401 1.388(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.403(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(8) . ?
C62 H62 0.9500 . ?
C203 H203 0.9500 . ?
C203 C9 1.380(10) . ?
C203 C18 1.376(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.391(8) . ?
C31 H31 0.9500 . ?
C603 H603 0.9500 . ?
C603 C602 1.376(10) . ?
C603 C604 1.379(9) . ?
C500 C505 1.392(9) . ?
C500 C501 1.396(9) . ?
C602 H602 0.9500 . ?
C602 C601 1.387(8) . ?
C101 H101 0.9500 . ?
C101 C102 1.389(8) . ?
C303 H303 0.9500 . ?
C303 C302 1.378(9) . ?
C303 C304 1.367(9) . ?
C21 H21 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.382(9) . ?
C201 H201 0.9500 . ?
C201 C7 1.401(8) . ?
C201 C18 1.382(8) . ?
C10 H10 0.9500 . ?
C10 C19 1.369(8) . ?
C92 H92 0.9500 . ?
C92 C91 1.381(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.393(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(9) . ?
C41 H41 0.9500 . ?
C12 H12 0.9500 . ?
C12 C19 1.408(9) . ?
C7 C11 1.397(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.366(9) . ?
C302 H302 0.9500 . ?
C601 H601 0.9500 . ?
C9 H9 0.9500 . ?
C9 C11 1.382(9) . ?
C11 H11 0.9500 . ?
C304 H304 0.9500 . ?
C304 C305 1.382(8) . ?
C103 H103 0.9500 . ?
C103 C1F 1.396(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.408(11) . ?
C604 H604 0.9500 . ?
C604 C605 1.381(9) . ?
C51 H51 0.9500 . ?
C305 H305 0.9500 . ?
C81 H81 0.9500 . ?
C605 H605 0.9500 . ?
C17 H17 0.9500 . ?
C17 C1F 1.389(8) . ?
C18 H18 0.9500 . ?
C71 H71 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.347(9) . ?
C19 H19 0.9500 . ?
C401 H401 0.9500 . ?
C401 C402 1.388(9) . ?
C505 H505 0.9500 . ?
C505 C504 1.400(10) . ?
C403 H403 0.9500 . ?
C403 C402 1.390(9) . ?
C1F H1F 0.9500 . ?
C402 H402 0.9500 . ?
C91 H91 0.9500 . ?
C501 H501 0.9500 . ?
C501 C502 1.394(10) . ?
C502 H502 0.9500 . ?
C502 C503 1.369(14) . ?
C504 H504 0.9500 . ?
C504 C503 1.386(13) . ?
C503 H503 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
C100 P1 C1 106.3(2) . . ?
C100 P1 C7 101.0(2) . . ?
C7 P1 C1 101.6(2) . . ?
C300 P2 C2 106.2(2) . . ?
C400 P2 C2 100.7(2) . . ?
C400 P2 C300 101.7(2) . . ?
C600 P3 C500 102.9(3) . . ?
C600 P3 C3 107.8(2) . . ?
C500 P3 C3 102.3(2) . . ?
N11 N10 C1 119.4(4) . . ?
N11 N10 C10 112.3(4) . . ?
C10 N10 C1 128.2(4) . . ?
C22 N21 N20 103.8(4) . . ?
N31 N30 C1 117.7(4) . . ?
C30 N30 N31 111.8(4) . . ?
C30 N30 C1 129.3(4) . . ?
N61 N60 C2 117.9(4) . . ?
N61 N60 C60 112.0(4) . . ?
C60 N60 C2 128.5(4) . . ?
N21 N20 C1 118.8(4) . . ?
C20 N20 N21 112.4(4) . . ?
C20 N20 C1 128.7(4) . . ?
N41 N40 C2 119.0(4) . . ?
C40 N40 N41 112.1(4) . . ?
C40 N40 C2 128.8(4) . . ?
C12 N11 N10 104.4(4) . . ?
C32 N31 N30 103.8(4) . . ?
N51 N50 C2 119.9(4) . . ?
C50 N50 N51 112.0(4) . . ?
C50 N50 C2 128.0(4) . . ?
C62 N61 N60 104.3(4) . . ?
N81 N80 C3 117.8(5) . . ?
C80 N80 N81 112.2(5) . . ?
C80 N80 C3 129.9(5) . . ?
N91 N90 C3 118.2(4) . . ?
C90 N90 N91 112.4(5) . . ?
C90 N90 C3 129.1(5) . . ?
C42 N41 N40 104.2(5) . . ?
C52 N51 N50 104.5(4) . . ?
C82 N81 N80 104.0(5) . . ?
N71 N70 C3 119.3(5) . . ?
N71 N70 C70 113.0(5) . . ?
C70 N70 C3 127.0(5) . . ?
C92 N91 N90 103.0(5) . . ?
N10 C1 P1 115.0(3) . . ?
N10 C1 N20 108.3(4) . . ?
N30 C1 P1 111.3(3) . . ?
N30 C1 N10 107.9(4) . . ?
N30 C1 N20 107.1(4) . . ?
N20 C1 P1 107.0(3) . . ?
C72 N71 N70 103.7(5) . . ?
C405 C404 H404 120.0 . . ?
C403 C404 H404 120.0 . . ?
C403 C404 C405 120.1(6) . . ?
C601 C600 P3 125.5(4) . . ?
C605 C600 P3 116.0(4) . . ?
C605 C600 C601 117.4(5) . . ?
N60 C2 P2 111.2(3) . . ?
N60 C2 N40 108.5(4) . . ?
N60 C2 N50 106.6(4) . . ?
N40 C2 P2 115.3(3) . . ?
N40 C2 N50 107.9(4) . . ?
N50 C2 P2 106.9(3) . . ?
N21 C22 H22 124.0 . . ?
N21 C22 C21 112.1(5) . . ?
C21 C22 H22 124.0 . . ?
C300 C301 H301 119.5 . . ?
C302 C301 H301 119.5 . . ?
C302 C301 C300 121.0(6) . . ?
C301 C300 P2 112.9(4) . . ?
C301 C300 C305 118.7(5) . . ?
C305 C300 P2 128.4(4) . . ?
C101 C100 P1 112.9(4) . . ?
C101 C100 C17 118.3(5) . . ?
C17 C100 P1 128.6(4) . . ?
C60 C61 H61 127.1 . . ?
C60 C61 C62 105.9(5) . . ?
C62 C61 H61 127.1 . . ?
N60 C60 H60 127.0 . . ?
C61 C60 N60 106.0(5) . . ?
C61 C60 H60 127.0 . . ?
C404 C405 H405 119.3 . . ?
C404 C405 C400 121.4(5) . . ?
C400 C405 H405 119.3 . . ?
N80 C80 H80 126.5 . . ?
N80 C80 C81 107.0(5) . . ?
C81 C80 H80 126.5 . . ?
N50 C50 H50 126.5 . . ?
N50 C50 C51 106.9(4) . . ?
C51 C50 H50 126.5 . . ?
N20 C20 H20 126.8 . . ?
N20 C20 C21 106.3(5) . . ?
C21 C20 H20 126.8 . . ?
N40 C40 H40 126.7 . . ?
N40 C40 C41 106.7(5) . . ?
C41 C40 H40 126.7 . . ?
C405 C400 P2 118.2(4) . . ?
C401 C400 P2 123.6(4) . . ?
C401 C400 C405 118.1(5) . . ?
N51 C52 H52 124.2 . . ?
N51 C52 C51 111.6(5) . . ?
C51 C52 H52 124.2 . . ?
N30 C30 H30 126.6 . . ?
N30 C30 C31 106.9(5) . . ?
C31 C30 H30 126.6 . . ?
N61 C62 C61 111.7(5) . . ?
N61 C62 H62 124.1 . . ?
C61 C62 H62 124.1 . . ?
C9 C203 H203 120.3 . . ?
C18 C203 H203 120.3 . . ?
C18 C203 C9 119.4(6) . . ?
N31 C32 H32 123.6 . . ?
N31 C32 C31 112.7(5) . . ?
C31 C32 H32 123.6 . . ?
C30 C31 C32 104.8(5) . . ?
C30 C31 H31 127.6 . . ?
C32 C31 H31 127.6 . . ?
C602 C603 H603 119.4 . . ?
C602 C603 C604 121.2(6) . . ?
C604 C603 H603 119.4 . . ?
C505 C500 P3 115.1(5) . . ?
C505 C500 C501 119.5(6) . . ?
C501 C500 P3 125.3(5) . . ?
C603 C602 H602 120.4 . . ?
C603 C602 C601 119.1(6) . . ?
C601 C602 H602 120.4 . . ?
C100 C101 H101 119.0 . . ?
C100 C101 C102 122.0(6) . . ?
C102 C101 H101 119.0 . . ?
C302 C303 H303 120.1 . . ?
C304 C303 H303 120.1 . . ?
C304 C303 C302 119.7(6) . . ?
C22 C21 H21 127.3 . . ?
C20 C21 C22 105.5(5) . . ?
C20 C21 H21 127.3 . . ?
N81 C82 H82 123.8 . . ?
N81 C82 C81 112.5(6) . . ?
C81 C82 H82 123.8 . . ?
C7 C201 H201 119.8 . . ?
C18 C201 H201 119.8 . . ?
C18 C201 C7 120.5(6) . . ?
N10 C10 H10 126.6 . . ?
N10 C10 C19 106.8(5) . . ?
C19 C10 H10 126.6 . . ?
N91 C92 H92 123.7 . . ?
N91 C92 C91 112.6(6) . . ?
C91 C92 H92 123.7 . . ?
N41 C42 H42 124.2 . . ?
N41 C42 C41 111.7(5) . . ?
C41 C42 H42 124.2 . . ?
N80 C3 P3 106.8(4) . . ?
N80 C3 N90 107.6(4) . . ?
N80 C3 N70 108.3(4) . . ?
N90 C3 P3 108.0(4) . . ?
N90 C3 N70 108.3(4) . . ?
N70 C3 P3 117.3(4) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 C101 119.2(6) . . ?
C103 C102 H102 120.4 . . ?
C40 C41 C42 105.3(5) . . ?
C40 C41 H41 127.3 . . ?
C42 C41 H41 127.3 . . ?
N11 C12 H12 124.3 . . ?
N11 C12 C19 111.4(5) . . ?
C19 C12 H12 124.3 . . ?
C201 C7 P1 118.6(4) . . ?
C11 C7 P1 123.4(4) . . ?
C11 C7 C201 117.7(5) . . ?
N70 C70 H70 127.0 . . ?
N70 C70 C71 106.0(6) . . ?
C71 C70 H70 127.0 . . ?
C301 C302 C303 119.7(6) . . ?
C301 C302 H302 120.1 . . ?
C303 C302 H302 120.1 . . ?
C600 C601 H601 119.5 . . ?
C602 C601 C600 121.1(6) . . ?
C602 C601 H601 119.5 . . ?
C203 C9 H9 119.9 . . ?
C203 C9 C11 120.2(6) . . ?
C11 C9 H9 119.9 . . ?
C7 C11 H11 119.4 . . ?
C9 C11 C7 121.2(6) . . ?
C9 C11 H11 119.4 . . ?
C303 C304 H304 119.3 . . ?
C303 C304 C305 121.3(6) . . ?
C305 C304 H304 119.3 . . ?
C102 C103 H103 120.1 . . ?
C102 C103 C1F 119.8(6) . . ?
C1F C103 H103 120.1 . . ?
N71 C72 H72 124.1 . . ?
N71 C72 C71 111.8(6) . . ?
C71 C72 H72 124.1 . . ?
C603 C604 H604 120.6 . . ?
C603 C604 C605 118.7(6) . . ?
C605 C604 H604 120.6 . . ?
C50 C51 C52 105.0(5) . . ?
C50 C51 H51 127.5 . . ?
C52 C51 H51 127.5 . . ?
C300 C305 H305 120.3 . . ?
C304 C305 C300 119.4(6) . . ?
C304 C305 H305 120.3 . . ?
C80 C81 H81 127.8 . . ?
C82 C81 C80 104.4(5) . . ?
C82 C81 H81 127.8 . . ?
C600 C605 C604 122.4(6) . . ?
C600 C605 H605 118.8 . . ?
C604 C605 H605 118.8 . . ?
C100 C17 H17 119.7 . . ?
C100 C17 C1F 120.6(6) . . ?
C1F C17 H17 119.7 . . ?
C203 C18 C201 120.9(6) . . ?
C203 C18 H18 119.5 . . ?
C201 C18 H18 119.5 . . ?
C70 C71 C72 105.4(6) . . ?
C70 C71 H71 127.3 . . ?
C72 C71 H71 127.3 . . ?
N90 C90 H90 127.0 . . ?
C91 C90 N90 106.0(6) . . ?
C91 C90 H90 127.0 . . ?
C10 C19 C12 105.1(5) . . ?
C10 C19 H19 127.5 . . ?
C12 C19 H19 127.5 . . ?
C400 C401 H401 119.8 . . ?
C400 C401 C402 120.4(6) . . ?
C402 C401 H401 119.8 . . ?
C500 C505 H505 119.7 . . ?
C500 C505 C504 120.7(8) . . ?
C504 C505 H505 119.7 . . ?
C404 C403 H403 120.2 . . ?
C404 C403 C402 119.6(6) . . ?
C402 C403 H403 120.2 . . ?
C103 C1F H1F 120.0 . . ?
C17 C1F C103 120.0(6) . . ?
C17 C1F H1F 120.0 . . ?
C401 C402 C403 120.3(6) . . ?
C401 C402 H402 119.8 . . ?
C403 C402 H402 119.8 . . ?
C92 C91 H91 127.0 . . ?
C90 C91 C92 105.9(6) . . ?
C90 C91 H91 127.0 . . ?
C500 C501 H501 120.6 . . ?
C502 C501 C500 118.7(7) . . ?
C502 C501 H501 120.6 . . ?
C501 C502 H502 119.0 . . ?
C503 C502 C501 122.0(8) . . ?
C503 C502 H502 119.0 . . ?
C505 C504 H504 120.3 . . ?
C503 C504 C505 119.5(8) . . ?
C503 C504 H504 120.3 . . ?
C502 C503 C504 119.6(7) . . ?
C502 C503 H503 120.2 . . ?
C504 C503 H503 120.2 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id HW71
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(13)
2 0.09(13)

_vrf_PLAT094_hw_a                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.64 Report
RESPONSE: there is an electron peak with 1.4 resual electron density in one of the three molecules in the asymmetric unit, that could not be modelled as disordered.
;
####################################################################### 
# 
# 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_p2(1)c
_database_code_depnum_ccdc_archive 'CCDC 1916047'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H23 N6 P'
_chemical_formula_sum            'C16 H23 N6 P'
_chemical_formula_weight         330.37
_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                   8.9830(18)
_cell_length_b                   11.438(2)
_cell_length_c                   16.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.07(3)
_cell_angle_gamma                90
_cell_volume                     1714.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21141
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3256
_reflns_number_total             4632
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.257
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.017
_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+0.0290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1014
_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 Ternary CH refined with riding coordinates:
 C200(H200), C100(H100)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C32(H32), C31(H31), C22(H22), C10(H10), C11(H11),
 C21(H21), C12(H12)
2.c Idealised Me refined as rotating group:
 C201(H20A,H20B,H20C), C102(H10A,H10B,H10C), C101(H10D,H10E,H10F), C202(H20D,
 H20E,H20F)
;
_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
C1 C 0.32793(15) 0.85619(12) 0.16255(8) 0.0252(3) Uani 1 1 d . . . . .
C200 C 0.36050(18) 0.60528(13) 0.12563(9) 0.0325(3) Uani 1 1 d . . . . .
H200 H 0.358035 0.592388 0.183080 0.039 Uiso 1 1 calc R . . . .
C100 C 0.06510(17) 0.70560(13) 0.13799(9) 0.0323(3) Uani 1 1 d . . . . .
H100 H 0.032924 0.781423 0.156991 0.039 Uiso 1 1 calc R . . . .
C20 C 0.21829(18) 0.88001(14) 0.29233(9) 0.0340(3) Uani 1 1 d . . . . .
H20 H 0.146110 0.936240 0.276122 0.041 Uiso 1 1 calc R . . . .
C30 C 0.29737(17) 1.07496(13) 0.16145(9) 0.0329(3) Uani 1 1 d . . . . .
H30 H 0.388274 1.095378 0.190740 0.039 Uiso 1 1 calc R . . . .
C32 C 0.07519(18) 1.07761(14) 0.09162(9) 0.0369(3) Uani 1 1 d . . . . .
H32 H -0.014399 1.105254 0.064529 0.044 Uiso 1 1 calc R . . . .
C31 C 0.18772(19) 1.14917(14) 0.13005(9) 0.0373(3) Uani 1 1 d . . . . .
H31 H 0.187567 1.230327 0.133412 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3590(2) 0.74897(14) 0.36049(9) 0.0403(4) Uani 1 1 d . . . . .
H22 H 0.398847 0.700498 0.402187 0.048 Uiso 1 1 calc R . . . .
C10 C 0.60929(17) 0.89280(14) 0.20027(10) 0.0359(3) Uani 1 1 d . . . . .
H10 H 0.618901 0.888530 0.255907 0.043 Uiso 1 1 calc R . . . .
C11 C 0.71962(19) 0.91834(16) 0.15407(12) 0.0448(4) Uani 1 1 d . . . . .
H11 H 0.819875 0.934126 0.171549 0.054 Uiso 1 1 calc R . . . .
C201 C 0.2897(2) 0.49996(14) 0.07853(10) 0.0430(4) Uani 1 1 d . . . . .
H20A H 0.188597 0.489645 0.090166 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.346969 0.430910 0.093817 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.289454 0.513488 0.022150 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.2405(2) 0.82575(15) 0.36522(9) 0.0417(4) Uani 1 1 d . . . . .
H21 H 0.187575 0.837637 0.408724 0.050 Uiso 1 1 calc R . . . .
C102 C 0.0706(2) 0.62284(15) 0.20901(10) 0.0412(4) Uani 1 1 d . . . . .
H10A H 0.089090 0.544716 0.191809 0.062 Uiso 1 1 calc GR . . . .
H10B H -0.023531 0.625242 0.230527 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.149640 0.646280 0.249542 0.062 Uiso 1 1 calc GR . . . .
C12 C 0.6510(2) 0.91583(16) 0.07556(11) 0.0445(4) Uani 1 1 d . . . . .
H12 H 0.700393 0.930608 0.031146 0.053 Uiso 1 1 calc R . . . .
C101 C -0.05640(19) 0.66780(18) 0.07102(11) 0.0468(4) Uani 1 1 d . . . . .
H10D H -0.064772 0.725039 0.028950 0.070 Uiso 1 1 calc GR . . . .
H10E H -0.150672 0.661059 0.092046 0.070 Uiso 1 1 calc GR . . . .
H10F H -0.029957 0.593583 0.050080 0.070 Uiso 1 1 calc GR . . . .
C202 C 0.5224(2) 0.61599(16) 0.10895(12) 0.0462(4) Uani 1 1 d . . . . .
H20D H 0.524836 0.643373 0.055151 0.069 Uiso 1 1 calc GR . . . .
H20E H 0.570243 0.540938 0.115217 0.069 Uiso 1 1 calc GR . . . .
H20F H 0.574422 0.670427 0.145961 0.069 Uiso 1 1 calc GR . . . .
N20 N 0.32186(13) 0.83604(10) 0.24817(6) 0.0270(2) Uani 1 1 d . . . . .
N30 N 0.24871(13) 0.96526(10) 0.14182(7) 0.0265(2) Uani 1 1 d . . . . .
N31 N 0.11151(14) 0.96571(11) 0.09843(7) 0.0329(3) Uani 1 1 d . . . . .
N10 N 0.48301(13) 0.87490(11) 0.14896(7) 0.0287(3) Uani 1 1 d . . . . .
N21 N 0.40883(15) 0.75311(11) 0.28910(7) 0.0345(3) Uani 1 1 d . . . . .
N11 N 0.50667(16) 0.88990(13) 0.07143(8) 0.0396(3) Uani 1 1 d . . . . .
P1 P 0.24166(4) 0.73414(3) 0.09247(2) 0.02627(10) 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
C1 N20 1.4653(16) . ?
C1 N30 1.4572(17) . ?
C1 N10 1.4550(18) . ?
C1 P1 1.9269(14) . ?
C200 C201 1.536(2) . ?
C200 C202 1.520(2) . ?
C200 P1 1.8645(15) . ?
C100 C102 1.520(2) . ?
C100 C101 1.531(2) . ?
C100 P1 1.8726(16) . ?
C20 C21 1.366(2) . ?
C20 N20 1.3564(19) . ?
C30 C31 1.357(2) . ?
C30 N30 1.3561(18) . ?
C32 C31 1.396(2) . ?
C32 N31 1.322(2) . ?
C22 C21 1.390(3) . ?
C22 N21 1.332(2) . ?
C10 C11 1.364(2) . ?
C10 N10 1.3536(19) . ?
C11 C12 1.387(3) . ?
C12 N11 1.323(2) . ?
N20 N21 1.3607(17) . ?
N30 N31 1.3527(17) . ?
N10 N11 1.3570(17) . ?

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
N20 C1 P1 115.21(9) . . ?
N30 C1 N20 107.07(11) . . ?
N30 C1 P1 109.04(9) . . ?
N10 C1 N20 109.24(11) . . ?
N10 C1 N30 106.58(11) . . ?
N10 C1 P1 109.35(9) . . ?
C201 C200 P1 106.29(11) . . ?
C202 C200 C201 108.23(13) . . ?
C202 C200 P1 114.01(11) . . ?
C102 C100 C101 110.67(13) . . ?
C102 C100 P1 118.84(12) . . ?
C101 C100 P1 108.17(11) . . ?
N20 C20 C21 106.76(15) . . ?
N30 C30 C31 106.70(13) . . ?
N31 C32 C31 111.75(14) . . ?
C30 C31 C32 105.24(14) . . ?
N21 C22 C21 111.93(14) . . ?
N10 C10 C11 106.27(14) . . ?
C10 C11 C12 105.56(15) . . ?
C20 C21 C22 105.31(14) . . ?
N11 C12 C11 111.88(16) . . ?
C20 N20 C1 126.18(12) . . ?
C20 N20 N21 111.80(12) . . ?
N21 N20 C1 121.20(11) . . ?
C30 N30 C1 126.92(12) . . ?
N31 N30 C1 121.19(11) . . ?
N31 N30 C30 111.89(12) . . ?
C32 N31 N30 104.42(12) . . ?
C10 N10 C1 131.73(12) . . ?
C10 N10 N11 112.02(13) . . ?
N11 N10 C1 115.83(11) . . ?
C22 N21 N20 104.18(13) . . ?
C12 N11 N10 104.25(14) . . ?
C200 P1 C1 102.57(7) . . ?
C200 P1 C100 102.86(7) . . ?
C100 P1 C1 99.99(6) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id SH019
_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_hw_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1916048'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Cl N6 O P Rh'
_chemical_formula_sum            'C23 H19 Cl N6 O P Rh'
_chemical_formula_weight         564.77
_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'
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      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                   10.430(2)
_cell_length_b                   15.442(3)
_cell_length_c                   14.382(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.04(3)
_cell_angle_gamma                90
_cell_volume                     2247.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24244
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      1.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3905
_reflns_number_total             4393
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.055
_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     298
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.047
_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)+(0.0327P)²+1.0608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0619
_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:
 C20(H20), C10(H10), C201(H201), C101(H101), C205(H205), C105(H105),
 C104(H104), C12(H12), C30(H30), C11(H11), C204(H204), C203(H203), C21(H21),
 C202(H202), C102(H102), C31(H31), C103(H103), C32(H32), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.58287(2) 0.33380(2) 0.30494(2) 0.02601(6) Uani 1 1 d . . . . .
P1 P 0.36740(5) 0.33602(3) 0.29275(3) 0.02449(11) Uani 1 1 d . . . . .
Cl1 Cl 0.80906(5) 0.33345(3) 0.30095(4) 0.03765(12) Uani 1 1 d . . . . .
N11 N 0.52850(15) 0.36164(11) 0.16033(11) 0.0291(3) Uani 1 1 d . . . . .
O1 O 0.67115(16) 0.29281(12) 0.51179(11) 0.0527(4) Uani 1 1 d . . . . .
N20 N 0.26316(15) 0.46902(10) 0.16142(11) 0.0306(3) Uani 1 1 d . . . . .
N10 N 0.39957(15) 0.36558(11) 0.11101(10) 0.0290(3) Uani 1 1 d . . . . .
N30 N 0.18171(16) 0.32997(10) 0.11136(11) 0.0298(3) Uani 1 1 d . . . . .
N21 N 0.34298(17) 0.52135(11) 0.22643(12) 0.0349(4) Uani 1 1 d . . . . .
N31 N 0.06289(16) 0.34680(12) 0.13247(13) 0.0372(4) Uani 1 1 d . . . . .
C200 C 0.29349(18) 0.40116(12) 0.37117(13) 0.0287(4) Uani 1 1 d . . . . .
C1 C 0.29610(17) 0.37817(12) 0.16221(12) 0.0272(4) Uani 1 1 d . . . . .
C100 C 0.28686(18) 0.23071(12) 0.28835(12) 0.0278(4) Uani 1 1 d . . . . .
C20 C 0.1754(2) 0.51514(15) 0.09405(16) 0.0427(5) Uani 1 1 d . . . . .
H20 H 0.113860 0.492995 0.041475 0.051 Uiso 1 1 calc R . . . .
C2 C 0.63299(19) 0.30776(14) 0.43205(15) 0.0362(4) Uani 1 1 d . . . . .
C10 C 0.3912(2) 0.38372(14) 0.01709(13) 0.0353(4) Uani 1 1 d . . . . .
H10 H 0.313909 0.391430 -0.030487 0.042 Uiso 1 1 calc R . . . .
C201 C 0.3738(2) 0.42062(13) 0.46109(13) 0.0341(4) Uani 1 1 d . . . . .
H201 H 0.460323 0.400441 0.478049 0.041 Uiso 1 1 calc R . . . .
C101 C 0.3541(2) 0.15860(13) 0.26670(14) 0.0333(4) Uani 1 1 d . . . . .
H101 H 0.436931 0.165769 0.254314 0.040 Uiso 1 1 calc R . . . .
C205 C 0.1639(2) 0.43180(14) 0.34706(14) 0.0354(4) Uani 1 1 d . . . . .
H205 H 0.108678 0.418553 0.287655 0.043 Uiso 1 1 calc R . . . .
C105 C 0.16228(19) 0.21897(14) 0.30600(13) 0.0343(4) Uani 1 1 d . . . . .
H105 H 0.115744 0.266199 0.320997 0.041 Uiso 1 1 calc R . . . .
C104 C 0.1081(2) 0.13667(16) 0.30109(15) 0.0423(5) Uani 1 1 d . . . . .
H104 H 0.024545 0.129147 0.312024 0.051 Uiso 1 1 calc R . . . .
C12 C 0.5990(2) 0.37483(14) 0.09592(14) 0.0361(4) Uani 1 1 d . . . . .
H12 H 0.690814 0.374876 0.109570 0.043 Uiso 1 1 calc R . . . .
C30 C 0.1779(2) 0.25452(14) 0.06156(14) 0.0375(5) Uani 1 1 d . . . . .
H30 H 0.247688 0.229063 0.041899 0.045 Uiso 1 1 calc R . . . .
C11 C 0.5168(2) 0.38852(14) 0.00559(14) 0.0392(5) Uani 1 1 d . . . . .
H11 H 0.542310 0.398830 -0.051064 0.047 Uiso 1 1 calc R . . . .
C204 C 0.1176(2) 0.48208(15) 0.41187(16) 0.0420(5) Uani 1 1 d . . . . .
H204 H 0.031682 0.503469 0.395187 0.050 Uiso 1 1 calc R . . . .
C203 C 0.1980(2) 0.50060(15) 0.50089(16) 0.0436(5) Uani 1 1 d . . . . .
H203 H 0.165946 0.533840 0.544254 0.052 Uiso 1 1 calc R . . . .
C21 C 0.1953(2) 0.60003(15) 0.11879(18) 0.0487(6) Uani 1 1 d . . . . .
H21 H 0.150043 0.647688 0.087417 0.058 Uiso 1 1 calc R . . . .
C202 C 0.3252(2) 0.46993(15) 0.52541(14) 0.0419(5) Uani 1 1 d . . . . .
H202 H 0.379150 0.482312 0.585538 0.050 Uiso 1 1 calc R . . . .
C102 C 0.3005(2) 0.07673(13) 0.26322(14) 0.0388(5) Uani 1 1 d . . . . .
H102 H 0.347386 0.029130 0.249524 0.047 Uiso 1 1 calc R . . . .
C31 C 0.0520(2) 0.22348(16) 0.04606(15) 0.0449(5) Uani 1 1 d . . . . .
H31 H 0.017539 0.173961 0.012310 0.054 Uiso 1 1 calc R . . . .
C103 C 0.1765(2) 0.06582(15) 0.28024(15) 0.0435(5) Uani 1 1 d . . . . .
H103 H 0.139363 0.010843 0.277618 0.052 Uiso 1 1 calc R . . . .
C32 C -0.0137(2) 0.28220(16) 0.09185(15) 0.0447(5) Uani 1 1 d . . . . .
H32 H -0.101886 0.276541 0.093628 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2981(2) 0.60013(14) 0.20115(18) 0.0440(5) Uani 1 1 d . . . . .
H22 H 0.331422 0.649992 0.234655 0.053 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 P1 2.2116(7) . ?
Rh1 Cl1 2.3737(7) . ?
Rh1 N11 2.0640(16) . ?
Rh1 C2 1.820(2) . ?
P1 C200 1.8167(19) . ?
P1 C1 1.9555(19) . ?
P1 C100 1.8243(19) . ?
N11 N10 1.361(2) . ?
N11 C12 1.330(2) . ?
O1 C2 1.143(2) . ?
N20 N21 1.357(2) . ?
N20 C1 1.444(2) . ?
N20 C20 1.362(3) . ?
N10 C1 1.459(2) . ?
N10 C10 1.361(2) . ?
N30 N31 1.371(2) . ?
N30 C1 1.445(2) . ?
N30 C30 1.363(3) . ?
N21 C22 1.322(3) . ?
N31 C32 1.322(3) . ?
C200 C201 1.392(3) . ?
C200 C205 1.394(3) . ?
C100 C101 1.391(3) . ?
C100 C105 1.395(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(3) . ?
C201 H201 0.9300 . ?
C201 C202 1.385(3) . ?
C101 H101 0.9300 . ?
C101 C102 1.378(3) . ?
C205 H205 0.9300 . ?
C205 C204 1.387(3) . ?
C105 H105 0.9300 . ?
C105 C104 1.386(3) . ?
C104 H104 0.9300 . ?
C104 C103 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.364(3) . ?
C11 H11 0.9300 . ?
C204 H204 0.9300 . ?
C204 C203 1.380(3) . ?
C203 H203 0.9300 . ?
C203 C202 1.372(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(3) . ?
C202 H202 0.9300 . ?
C102 H102 0.9300 . ?
C102 C103 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(3) . ?
C103 H103 0.9300 . ?
C32 H32 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 Cl1 174.192(18) . . ?
N11 Rh1 P1 83.76(5) . . ?
N11 Rh1 Cl1 90.45(5) . . ?
C2 Rh1 P1 97.00(7) . . ?
C2 Rh1 Cl1 88.79(7) . . ?
C2 Rh1 N11 178.94(8) . . ?
C200 P1 Rh1 122.37(7) . . ?
C200 P1 C1 106.98(8) . . ?
C200 P1 C100 104.71(9) . . ?
C1 P1 Rh1 102.93(6) . . ?
C100 P1 Rh1 116.07(6) . . ?
C100 P1 C1 101.46(8) . . ?
N10 N11 Rh1 121.98(12) . . ?
C12 N11 Rh1 132.10(13) . . ?
C12 N11 N10 105.86(15) . . ?
N21 N20 C1 117.91(15) . . ?
N21 N20 C20 111.90(17) . . ?
C20 N20 C1 129.16(17) . . ?
N11 N10 C1 120.08(14) . . ?
N11 N10 C10 110.09(16) . . ?
C10 N10 C1 126.58(16) . . ?
N31 N30 C1 118.04(15) . . ?
C30 N30 N31 111.44(16) . . ?
C30 N30 C1 128.43(17) . . ?
C22 N21 N20 103.95(17) . . ?
C32 N31 N30 103.96(17) . . ?
C201 C200 P1 116.50(15) . . ?
C201 C200 C205 119.08(18) . . ?
C205 C200 P1 124.42(14) . . ?
N20 C1 P1 111.42(12) . . ?
N20 C1 N10 109.22(15) . . ?
N20 C1 N30 109.32(15) . . ?
N10 C1 P1 106.53(12) . . ?
N30 C1 P1 112.91(13) . . ?
N30 C1 N10 107.27(14) . . ?
C101 C100 P1 117.93(15) . . ?
C101 C100 C105 118.63(18) . . ?
C105 C100 P1 123.44(15) . . ?
N20 C20 H20 126.8 . . ?
C21 C20 N20 106.5(2) . . ?
C21 C20 H20 126.8 . . ?
O1 C2 Rh1 176.33(19) . . ?
N10 C10 H10 126.3 . . ?
N10 C10 C11 107.45(18) . . ?
C11 C10 H10 126.3 . . ?
C200 C201 H201 119.9 . . ?
C202 C201 C200 120.26(19) . . ?
C202 C201 H201 119.9 . . ?
C100 C101 H101 119.3 . . ?
C102 C101 C100 121.4(2) . . ?
C102 C101 H101 119.3 . . ?
C200 C205 H205 120.1 . . ?
C204 C205 C200 119.85(19) . . ?
C204 C205 H205 120.1 . . ?
C100 C105 H105 120.1 . . ?
C104 C105 C100 119.7(2) . . ?
C104 C105 H105 120.1 . . ?
C105 C104 H104 119.6 . . ?
C103 C104 C105 120.9(2) . . ?
C103 C104 H104 119.6 . . ?
N11 C12 H12 124.6 . . ?
N11 C12 C11 110.81(18) . . ?
C11 C12 H12 124.6 . . ?
N30 C30 H30 126.5 . . ?
N30 C30 C31 106.90(19) . . ?
C31 C30 H30 126.5 . . ?
C10 C11 C12 105.76(18) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 H11 127.1 . . ?
C205 C204 H204 119.8 . . ?
C203 C204 C205 120.5(2) . . ?
C203 C204 H204 119.8 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 C204 119.94(19) . . ?
C202 C203 H203 120.0 . . ?
C20 C21 H21 127.4 . . ?
C20 C21 C22 105.1(2) . . ?
C22 C21 H21 127.4 . . ?
C201 C202 H202 119.8 . . ?
C203 C202 C201 120.37(19) . . ?
C203 C202 H202 119.8 . . ?
C101 C102 H102 120.2 . . ?
C101 C102 C103 119.6(2) . . ?
C103 C102 H102 120.2 . . ?
C30 C31 H31 127.5 . . ?
C30 C31 C32 104.97(19) . . ?
C32 C31 H31 127.5 . . ?
C104 C103 C102 119.8(2) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 120.1 . . ?
N31 C32 C31 112.7(2) . . ?
N31 C32 H32 123.7 . . ?
C31 C32 H32 123.7 . . ?
N21 C22 C21 112.4(2) . . ?
N21 C22 H22 123.8 . . ?
C21 C22 H22 123.8 . . ?

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
Rh1 P1 C200 C201 -25.94(18) . . . . ?
Rh1 P1 C200 C205 154.25(15) . . . . ?
Rh1 P1 C100 C101 -17.16(16) . . . . ?
Rh1 P1 C100 C105 162.50(13) . . . . ?
Rh1 N11 N10 C1 19.9(2) . . . . ?
Rh1 N11 N10 C10 -179.13(13) . . . . ?
Rh1 N11 C12 C11 177.80(15) . . . . ?
P1 C200 C201 C202 -179.95(16) . . . . ?
P1 C200 C205 C204 -179.17(16) . . . . ?
P1 C100 C101 C102 179.17(15) . . . . ?
P1 C100 C105 C104 179.95(15) . . . . ?
N11 N10 C1 P1 -24.4(2) . . . . ?
N11 N10 C1 N20 96.02(19) . . . . ?
N11 N10 C1 N30 -145.60(16) . . . . ?
N11 N10 C10 C11 2.1(2) . . . . ?
N11 C12 C11 C10 0.4(3) . . . . ?
N20 N21 C22 C21 -2.8(2) . . . . ?
N20 C20 C21 C22 0.8(2) . . . . ?
N10 N11 C12 C11 0.9(2) . . . . ?
N10 C10 C11 C12 -1.5(2) . . . . ?
N30 N31 C32 C31 0.7(2) . . . . ?
N30 C30 C31 C32 -2.2(2) . . . . ?
N21 N20 C1 P1 36.54(19) . . . . ?
N21 N20 C1 N10 -80.88(19) . . . . ?
N21 N20 C1 N30 162.04(15) . . . . ?
N21 N20 C20 C21 -2.7(2) . . . . ?
N31 N30 C1 P1 77.29(18) . . . . ?
N31 N30 C1 N20 -47.3(2) . . . . ?
N31 N30 C1 N10 -165.66(15) . . . . ?
N31 N30 C30 C31 2.8(2) . . . . ?
C200 P1 C100 C101 -155.29(15) . . . . ?
C200 P1 C100 C105 24.37(17) . . . . ?
C200 C201 C202 C203 -0.5(3) . . . . ?
C200 C205 C204 C203 -1.3(3) . . . . ?
C1 P1 C200 C201 -144.01(15) . . . . ?
C1 P1 C200 C205 36.18(19) . . . . ?
C1 P1 C100 C101 93.54(15) . . . . ?
C1 P1 C100 C105 -86.80(16) . . . . ?
C1 N20 N21 C22 172.82(16) . . . . ?
C1 N20 C20 C21 -170.62(19) . . . . ?
C1 N10 C10 C11 161.45(19) . . . . ?
C1 N30 N31 C32 -167.09(17) . . . . ?
C1 N30 C30 C31 165.75(19) . . . . ?
C100 P1 C200 C201 108.83(16) . . . . ?
C100 P1 C200 C205 -70.98(18) . . . . ?
C100 C101 C102 C103 0.9(3) . . . . ?
C100 C105 C104 C103 0.9(3) . . . . ?
C20 N20 N21 C22 3.4(2) . . . . ?
C20 N20 C1 P1 -156.13(17) . . . . ?
C20 N20 C1 N10 86.5(2) . . . . ?
C20 N20 C1 N30 -30.6(3) . . . . ?
C20 C21 C22 N21 1.3(3) . . . . ?
C10 N10 C1 P1 178.03(16) . . . . ?
C10 N10 C1 N20 -61.5(2) . . . . ?
C10 N10 C1 N30 56.9(2) . . . . ?
C201 C200 C205 C204 1.0(3) . . . . ?
C101 C100 C105 C104 -0.4(3) . . . . ?
C101 C102 C103 C104 -0.4(3) . . . . ?
C205 C200 C201 C202 -0.1(3) . . . . ?
C205 C204 C203 C202 0.7(3) . . . . ?
C105 C100 C101 C102 -0.5(3) . . . . ?
C105 C104 C103 C102 -0.5(3) . . . . ?
C12 N11 N10 C1 -162.73(17) . . . . ?
C12 N11 N10 C10 -1.8(2) . . . . ?
C30 N30 N31 C32 -2.1(2) . . . . ?
C30 N30 C1 P1 -84.7(2) . . . . ?
C30 N30 C1 N20 150.62(18) . . . . ?
C30 N30 C1 N10 32.3(2) . . . . ?
C30 C31 C32 N31 0.9(3) . . . . ?
C204 C203 C202 C201 0.2(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id HW82
_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_hw_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1916051'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H28 N6 P Ru, 2(F3 P0.5)'
_chemical_formula_sum            'C21 H28 F6 N6 P2 Ru'
_chemical_formula_weight         641.50
_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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.629(4)
_cell_length_b                   18.438(4)
_cell_length_c                   15.309(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4976.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    90668
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      1.6
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.733
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91924
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.265
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6022
_reflns_number_total             6718
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.947
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.051
_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)+(0.0376P)²+5.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0821
_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. Rigid bond restraints
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N30, N31, C32, C31, C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim C31 \\sim C32: within 2.5A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N31 \\sim N30 \\sim C30 \\sim C31 \\sim C32: within 2.5A with sigma of 0.01 and
sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C200(H200), C100(H100)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C30(H30), C21(H21), C10(H10), C2(H2), C12(H12), C22(H22), C3(H3),
 C11(H11), C4(H4), C6(H6), C5(H5), C32(H32), C31(H31)
4.c Idealised Me refined as rotating group:
 C102(H10A,H10B,H10C), C202(H20A,H20B,H20C), C201(H20D,H20E,H20F), C101(H10D,
 H10E,H10F)
;
_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
Ru1 Ru 0.67978(2) 0.59018(2) 0.39215(2) 0.02518(6) Uani 1 1 d . . . . .
P1 P 0.74999(3) 0.68357(3) 0.33522(4) 0.02826(11) Uani 1 1 d . . . . .
P2 P 0.500000 0.64251(4) 0.750000 0.03488(16) Uani 1 2 d S T P . .
P3 P 1.000000 0.500000 0.500000 0.03758(17) Uani 1 2 d S T P . .
F2 F 0.41154(10) 0.64108(11) 0.77162(12) 0.0659(5) Uani 1 1 d . . . . .
N21 N 0.62203(9) 0.60979(9) 0.27535(10) 0.0259(3) Uani 1 1 d . . . . .
F3 F 0.48847(12) 0.58099(10) 0.67826(12) 0.0653(5) Uani 1 1 d . . . . .
N20 N 0.61866(9) 0.67958(9) 0.24630(11) 0.0265(3) Uani 1 1 d . . . . .
N11 N 0.61742(10) 0.68000(9) 0.43474(11) 0.0287(3) Uani 1 1 d . . . . .
N10 N 0.61547(9) 0.73978(9) 0.38219(11) 0.0277(3) Uani 1 1 d . . . . .
F1 F 0.48751(13) 0.70203(10) 0.67798(14) 0.0820(7) Uani 1 1 d . . . . .
N30 N 0.66083(10) 0.80125(9) 0.25642(13) 0.0331(4) Uani 1 1 d . U . . .
F6 F 1.06495(13) 0.53721(12) 0.44521(17) 0.0895(7) Uani 1 1 d . . . . .
F4 F 0.95652(14) 0.57408(11) 0.50532(19) 0.0919(8) Uani 1 1 d . . . . .
F5 F 0.95798(15) 0.47772(14) 0.41310(15) 0.0942(8) Uani 1 1 d . . . . .
C20 C 0.58031(12) 0.68379(13) 0.16947(13) 0.0343(4) Uani 1 1 d . . . . .
H20 H 0.570224 0.726458 0.136676 0.041 Uiso 1 1 calc R . . . .
C1 C 0.65795(11) 0.73319(10) 0.30027(13) 0.0263(3) Uani 1 1 d . . . . .
C30 C 0.72588(14) 0.83652(12) 0.23727(14) 0.0379(5) Uani 1 1 d . U . . .
H30 H 0.776363 0.820651 0.247545 0.045 Uiso 1 1 calc R . . . .
C21 C 0.55907(13) 0.61456(14) 0.14859(14) 0.0389(5) Uani 1 1 d . . . . .
H21 H 0.531522 0.599597 0.098388 0.047 Uiso 1 1 calc R . . . .
C10 C 0.57874(12) 0.79564(12) 0.42161(16) 0.0361(4) Uani 1 1 d . . . . .
H10 H 0.570596 0.842761 0.398337 0.043 Uiso 1 1 calc R . . . .
C2 C 0.75417(15) 0.53333(13) 0.48364(16) 0.0423(5) Uani 1 1 d . . . . .
H2 H 0.795792 0.555432 0.512718 0.051 Uiso 1 1 calc R . . . .
C12 C 0.58038(14) 0.69898(13) 0.50681(14) 0.0382(5) Uani 1 1 d . . . . .
H12 H 0.571836 0.667914 0.555330 0.046 Uiso 1 1 calc R . . . .
C22 C 0.58594(12) 0.57033(12) 0.21573(14) 0.0334(4) Uani 1 1 d . . . . .
H22 H 0.579382 0.519238 0.218454 0.040 Uiso 1 1 calc R . . . .
C3 C 0.75608(15) 0.49760(13) 0.40081(17) 0.0433(5) Uani 1 1 d . . . . .
H3 H 0.799526 0.491805 0.364766 0.052 Uiso 1 1 calc R . . . .
N31 N 0.59729(15) 0.83907(14) 0.23239(16) 0.0554(6) Uani 1 1 d . U . . .
C11 C 0.55579(14) 0.77061(14) 0.50149(16) 0.0416(5) Uani 1 1 d . . . . .
H11 H 0.528531 0.796863 0.544686 0.050 Uiso 1 1 calc R . . . .
C4 C 0.68302(16) 0.47266(13) 0.38199(19) 0.0459(6) Uani 1 1 d . . . . .
H4 H 0.668432 0.447267 0.330673 0.055 Uiso 1 1 calc R . . . .
C200 C 0.80885(13) 0.67111(13) 0.23515(19) 0.0451(6) Uani 1 1 d . . . . .
H200 H 0.816253 0.719434 0.206731 0.054 Uiso 1 1 calc R . . . .
C6 C 0.67885(16) 0.52952(15) 0.51394(17) 0.0467(6) Uani 1 1 d . . . . .
H6 H 0.660760 0.549291 0.567331 0.056 Uiso 1 1 calc R . . . .
C5 C 0.63435(15) 0.49142(13) 0.45189(19) 0.0466(6) Uani 1 1 d . . . . .
H5 H 0.581820 0.480553 0.456406 0.056 Uiso 1 1 calc R . . . .
C100 C 0.80503(14) 0.74880(14) 0.40156(18) 0.0428(5) Uani 1 1 d . . . . .
H100 H 0.839773 0.775460 0.361125 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6252(2) 0.90099(15) 0.19722(19) 0.0615(8) Uani 1 1 d . U . . .
H32 H 0.595738 0.939581 0.174030 0.074 Uiso 1 1 calc R . . . .
C102 C 0.76063(16) 0.80391(15) 0.45100(18) 0.0497(6) Uani 1 1 d . . . . .
H10A H 0.730997 0.833359 0.410076 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.795396 0.835248 0.483717 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.726281 0.779373 0.491749 0.075 Uiso 1 1 calc GR . . . .
C202 C 0.77375(16) 0.61954(19) 0.16898(18) 0.0565(7) Uani 1 1 d . . . . .
H20A H 0.764618 0.572411 0.196657 0.085 Uiso 1 1 calc GR . . . .
H20B H 0.808455 0.613348 0.119531 0.085 Uiso 1 1 calc GR . . . .
H20C H 0.725574 0.639615 0.148130 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.7034(2) 0.89895(16) 0.20051(19) 0.0611(8) Uani 1 1 d . U . . .
H31 H 0.736182 0.936057 0.179909 0.073 Uiso 1 1 calc R . . . .
C201 C 0.88666(15) 0.64132(19) 0.2624(3) 0.0660(9) Uani 1 1 d . . . . .
H20D H 0.915375 0.679334 0.292518 0.099 Uiso 1 1 calc GR . . . .
H20E H 0.914600 0.625702 0.210331 0.099 Uiso 1 1 calc GR . . . .
H20F H 0.879679 0.599894 0.301679 0.099 Uiso 1 1 calc GR . . . .
C101 C 0.85418(18) 0.70474(18) 0.4638(2) 0.0644(8) Uani 1 1 d . . . . .
H10D H 0.823940 0.690096 0.514529 0.097 Uiso 1 1 calc GR . . . .
H10E H 0.897175 0.734319 0.483241 0.097 Uiso 1 1 calc GR . . . .
H10F H 0.873069 0.661460 0.433673 0.097 Uiso 1 1 calc GR . . . .


_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
Ru1 P1 2.2927(6) . ?
Ru1 N21 2.0890(16) . ?
Ru1 N11 2.0920(17) . ?
Ru1 C2 2.187(2) . ?
Ru1 C3 2.177(2) . ?
Ru1 C4 2.173(2) . ?
Ru1 C6 2.174(2) . ?
Ru1 C5 2.189(2) . ?
P1 C1 1.938(2) . ?
P1 C200 1.865(2) . ?
P1 C100 1.849(2) . ?
P2 F2 1.5944(17) 3_656 ?
P2 F2 1.5943(17) . ?
P2 F3 1.5919(17) 3_656 ?
P2 F3 1.5920(17) . ?
P2 F1 1.5711(18) 3_656 ?
P2 F1 1.5711(18) . ?
P3 F6 1.5765(19) . ?
P3 F6 1.5764(19) 5_766 ?
P3 F4 1.5683(19) 5_766 ?
P3 F4 1.5683(19) . ?
P3 F5 1.577(2) . ?
P3 F5 1.577(2) 5_766 ?
N21 N20 1.363(2) . ?
N21 C22 1.329(3) . ?
N20 C20 1.359(3) . ?
N20 C1 1.463(2) . ?
N11 N10 1.365(2) . ?
N11 C12 1.329(3) . ?
N10 C1 1.466(2) . ?
N10 C10 1.358(3) . ?
N30 C1 1.424(2) . ?
N30 C30 1.351(3) . ?
N30 N31 1.370(3) . ?
C20 C21 1.368(3) . ?
C30 C31 1.341(4) . ?
C21 C22 1.395(3) . ?
C10 C11 1.368(3) . ?
C2 C3 1.429(4) . ?
C2 C6 1.408(4) . ?
C12 C11 1.392(3) . ?
C3 C4 1.398(4) . ?
N31 C32 1.355(4) . ?
C4 C5 1.414(4) . ?
C200 C202 1.521(4) . ?
C200 C201 1.535(4) . ?
C6 C5 1.418(4) . ?
C100 C102 1.489(4) . ?
C100 C101 1.523(4) . ?
C32 C31 1.379(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Ru1 P1 78.92(5) . . ?
N21 Ru1 N11 82.74(6) . . ?
N21 Ru1 C2 157.46(8) . . ?
N21 Ru1 C3 119.27(8) . . ?
N21 Ru1 C4 97.13(8) . . ?
N21 Ru1 C6 145.01(9) . . ?
N21 Ru1 C5 108.86(8) . . ?
N11 Ru1 P1 78.91(5) . . ?
N11 Ru1 C2 119.67(8) . . ?
N11 Ru1 C3 157.86(8) . . ?
N11 Ru1 C4 145.63(9) . . ?
N11 Ru1 C6 97.81(9) . . ?
N11 Ru1 C5 109.63(9) . . ?
C2 Ru1 P1 106.24(7) . . ?
C2 Ru1 C5 63.45(10) . . ?
C3 Ru1 P1 106.16(8) . . ?
C3 Ru1 C2 38.24(10) . . ?
C3 Ru1 C5 63.16(10) . . ?
C4 Ru1 P1 135.03(8) . . ?
C4 Ru1 C2 63.39(10) . . ?
C4 Ru1 C3 37.48(10) . . ?
C4 Ru1 C6 63.17(11) . . ?
C4 Ru1 C5 37.83(11) . . ?
C6 Ru1 P1 135.75(8) . . ?
C6 Ru1 C2 37.68(10) . . ?
C6 Ru1 C3 63.20(10) . . ?
C6 Ru1 C5 37.93(10) . . ?
C5 Ru1 P1 168.78(7) . . ?
C1 P1 Ru1 90.43(6) . . ?
C200 P1 Ru1 121.35(8) . . ?
C200 P1 C1 107.29(11) . . ?
C100 P1 Ru1 124.27(9) . . ?
C100 P1 C1 106.49(10) . . ?
C100 P1 C200 103.85(12) . . ?
F2 P2 F2 178.10(16) . 3_656 ?
F3 P2 F2 88.27(11) 3_656 . ?
F3 P2 F2 90.37(11) . . ?
F3 P2 F2 90.38(11) 3_656 3_656 ?
F3 P2 F2 88.27(11) . 3_656 ?
F3 P2 F3 89.11(15) 3_656 . ?
F1 P2 F2 91.16(11) 3_656 3_656 ?
F1 P2 F2 90.17(11) 3_656 . ?
F1 P2 F2 90.17(11) . 3_656 ?
F1 P2 F2 91.16(11) . . ?
F1 P2 F3 89.75(11) . . ?
F1 P2 F3 89.75(11) 3_656 3_656 ?
F1 P2 F3 178.72(13) . 3_656 ?
F1 P2 F3 178.72(13) 3_656 . ?
F1 P2 F1 91.39(18) 3_656 . ?
F6 P3 F6 180.0 5_766 . ?
F6 P3 F5 89.67(14) . 5_766 ?
F6 P3 F5 90.33(14) 5_766 5_766 ?
F6 P3 F5 89.67(14) 5_766 . ?
F6 P3 F5 90.33(14) . . ?
F4 P3 F6 89.80(13) . 5_766 ?
F4 P3 F6 90.20(13) . . ?
F4 P3 F6 89.80(13) 5_766 . ?
F4 P3 F6 90.20(13) 5_766 5_766 ?
F4 P3 F4 180.00(7) . 5_766 ?
F4 P3 F5 87.65(15) 5_766 . ?
F4 P3 F5 87.65(15) . 5_766 ?
F4 P3 F5 92.35(15) 5_766 5_766 ?
F4 P3 F5 92.35(15) . . ?
F5 P3 F5 180.0 5_766 . ?
N20 N21 Ru1 117.64(12) . . ?
C22 N21 Ru1 136.57(15) . . ?
C22 N21 N20 105.77(16) . . ?
N21 N20 C1 115.67(15) . . ?
C20 N20 N21 110.99(17) . . ?
C20 N20 C1 133.30(17) . . ?
N10 N11 Ru1 117.95(12) . . ?
C12 N11 Ru1 136.50(15) . . ?
C12 N11 N10 105.33(17) . . ?
N11 N10 C1 115.12(15) . . ?
C10 N10 N11 111.25(17) . . ?
C10 N10 C1 133.37(18) . . ?
C30 N30 C1 123.84(19) . . ?
C30 N30 N31 113.01(19) . . ?
N31 N30 C1 123.10(19) . . ?
N20 C20 C21 106.56(19) . . ?
N20 C1 P1 103.50(12) . . ?
N20 C1 N10 107.29(15) . . ?
N10 C1 P1 103.33(12) . . ?
N30 C1 P1 121.09(14) . . ?
N30 C1 N20 110.25(16) . . ?
N30 C1 N10 110.39(16) . . ?
C31 C30 N30 104.6(2) . . ?
C20 C21 C22 106.28(19) . . ?
N10 C10 C11 106.4(2) . . ?
C3 C2 Ru1 70.53(13) . . ?
C6 C2 Ru1 70.69(13) . . ?
C6 C2 C3 106.9(2) . . ?
N11 C12 C11 110.7(2) . . ?
N21 C22 C21 110.4(2) . . ?
C2 C3 Ru1 71.23(13) . . ?
C4 C3 Ru1 71.10(14) . . ?
C4 C3 C2 108.2(2) . . ?
C32 N31 N30 103.8(3) . . ?
C10 C11 C12 106.3(2) . . ?
C3 C4 Ru1 71.42(14) . . ?
C3 C4 C5 108.8(2) . . ?
C5 C4 Ru1 71.71(14) . . ?
C202 C200 P1 113.44(17) . . ?
C202 C200 C201 108.7(2) . . ?
C201 C200 P1 108.6(2) . . ?
C2 C6 Ru1 71.63(13) . . ?
C2 C6 C5 109.0(2) . . ?
C5 C6 Ru1 71.61(14) . . ?
C4 C5 Ru1 70.46(14) . . ?
C4 C5 C6 107.0(2) . . ?
C6 C5 Ru1 70.46(13) . . ?
C102 C100 P1 116.56(18) . . ?
C102 C100 C101 110.2(2) . . ?
C101 C100 P1 107.17(19) . . ?
N31 C32 C31 109.0(2) . . ?
C30 C31 C32 109.5(2) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_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_hw_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1916055'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MGS21
_chemical_formula_moiety         'C22 H19 Cl4 Cu N6 P Pd, 2(C2 H3 N)'
_chemical_formula_sum            'C26 H25 Cl4 Cu N8 P Pd'
_chemical_formula_weight         792.25
_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'
Cu Cu 0.3201 1.2651 '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/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                   11.268(2)
_cell_length_b                   14.819(3)
_cell_length_c                   18.659(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90
_cell_volume                     3082.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5571
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1580
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of MeCN and ether  by slow evaporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0780
_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       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18940
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4098
_reflns_number_total             6055
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.968
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      0.997
_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)+(0.1013P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1639
_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:
 C20(H20), C32(H32), C10(H10), C105(H105), C30(H30), C22(H22), C201(H201),
 C101(H101), C31(H31), C12(H12), C202(H202), C205(H205), C21(H21), C11(H11),
 C203(H203), C204(H204), C102(H102), C104(H104), C103(H103)
2.b Idealised Me refined as rotating group:
 C014(H01D,H01E,H01F), C015(H01A,H01B,H01C)
;
_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
Pd01 Pd 0.16010(4) 0.50695(3) 0.33011(2) 0.02990(17) Uani 1 1 d . . . . .
Cu1 Cu 0.53319(7) 0.25414(6) 0.24184(4) 0.0337(2) Uani 1 1 d . . . . .
P1 P 0.32037(14) 0.42112(11) 0.33867(8) 0.0286(3) Uani 1 1 d . . . . .
Cl1 Cl -0.01929(15) 0.58804(12) 0.33414(9) 0.0406(4) Uani 1 1 d . . . . .
Cl2 Cl 0.28183(16) 0.62272(12) 0.37465(10) 0.0438(4) Uani 1 1 d . . . . .
Cl3 Cl 0.65361(15) 0.30922(13) 0.16877(10) 0.0475(4) Uani 1 1 d . . . . .
Cl4 Cl 0.68206(16) 0.22654(14) 0.33379(9) 0.0479(5) Uani 1 1 d . . . . .
N30 N 0.3032(4) 0.2323(3) 0.3082(2) 0.0284(11) Uani 1 1 d . . . . .
N11 N 0.0716(5) 0.3956(4) 0.2918(2) 0.0313(11) Uani 1 1 d . . . . .
N20 N 0.2800(5) 0.3278(4) 0.2026(2) 0.0295(11) Uani 1 1 d . . . . .
N10 N 0.1306(4) 0.3182(4) 0.2769(3) 0.0297(11) Uani 1 1 d . . . . .
N21 N 0.3881(5) 0.3106(4) 0.1815(3) 0.0327(12) Uani 1 1 d . . . . .
N31 N 0.4132(5) 0.2014(4) 0.3003(3) 0.0344(12) Uani 1 1 d . . . . .
C1 C 0.2595(5) 0.3188(4) 0.2784(3) 0.0269(12) Uani 1 1 d . . . . .
C100 C 0.3518(5) 0.3709(4) 0.4265(3) 0.0296(13) Uani 1 1 d . . . . .
C200 C 0.4519(6) 0.4637(4) 0.3063(3) 0.0324(13) Uani 1 1 d . . . . .
C20 C 0.2005(6) 0.3601(4) 0.1475(3) 0.0341(14) Uani 1 1 d . . . . .
H20 H 0.121969 0.377807 0.149617 0.041 Uiso 1 1 calc R . . . .
C32 C 0.4311(6) 0.1281(5) 0.3412(3) 0.0383(15) Uani 1 1 d . . . . .
H32 H 0.499530 0.092334 0.345149 0.046 Uiso 1 1 calc R . . . .
C10 C 0.0519(6) 0.2536(4) 0.2495(3) 0.0342(14) Uani 1 1 d . . . . .
H10 H 0.071116 0.196919 0.233038 0.041 Uiso 1 1 calc R . . . .
C105 C 0.2653(7) 0.3791(5) 0.4720(3) 0.0397(15) Uani 1 1 d . . . . .
H105 H 0.199636 0.416679 0.458994 0.048 Uiso 1 1 calc R . . . .
C30 C 0.2541(6) 0.1809(5) 0.3573(3) 0.0362(15) Uani 1 1 d . . . . .
H30 H 0.181232 0.190407 0.373924 0.043 Uiso 1 1 calc R . . . .
C22 C 0.3730(6) 0.3311(5) 0.1109(3) 0.0368(15) Uani 1 1 d . . . . .
H22 H 0.432420 0.325475 0.081422 0.044 Uiso 1 1 calc R . . . .
C201 C 0.4375(6) 0.5014(5) 0.2373(4) 0.0373(14) Uani 1 1 d . . . . .
H201 H 0.363420 0.498613 0.207950 0.045 Uiso 1 1 calc R . . . .
C101 C 0.4536(6) 0.3162(5) 0.4474(3) 0.0391(15) Uani 1 1 d . . . . .
H101 H 0.513145 0.311354 0.417905 0.047 Uiso 1 1 calc R . . . .
C31 C 0.3347(6) 0.1120(5) 0.3772(3) 0.0387(15) Uani 1 1 d . . . . .
H31 H 0.325729 0.064451 0.408435 0.046 Uiso 1 1 calc R . . . .
C12 C -0.0445(6) 0.3746(5) 0.2761(3) 0.0374(15) Uani 1 1 d . . . . .
H12 H -0.106965 0.413845 0.281544 0.045 Uiso 1 1 calc R . . . .
C202 C 0.5336(7) 0.5431(5) 0.2123(4) 0.0450(17) Uani 1 1 d . . . . .
H202 H 0.523377 0.568272 0.166130 0.054 Uiso 1 1 calc R . . . .
C205 C 0.5631(6) 0.4700(5) 0.3503(4) 0.0403(16) Uani 1 1 d . . . . .
H205 H 0.572682 0.446900 0.397164 0.048 Uiso 1 1 calc R . . . .
C21 C 0.2584(6) 0.3617(5) 0.0874(3) 0.0413(16) Uani 1 1 d . . . . .
H21 H 0.226786 0.379581 0.040797 0.050 Uiso 1 1 calc R . . . .
C11 C -0.0600(6) 0.2865(5) 0.2504(3) 0.0362(15) Uani 1 1 d . . . . .
H11 H -0.132252 0.256569 0.236736 0.043 Uiso 1 1 calc R . . . .
C203 C 0.6448(7) 0.5478(5) 0.2550(4) 0.0512(19) Uani 1 1 d . . . . .
H203 H 0.709102 0.575462 0.237818 0.061 Uiso 1 1 calc R . . . .
C204 C 0.6587(6) 0.5104(5) 0.3243(4) 0.0481(18) Uani 1 1 d . . . . .
H204 H 0.733075 0.512650 0.353296 0.058 Uiso 1 1 calc R . . . .
C102 C 0.4636(8) 0.2697(5) 0.5125(4) 0.0486(18) Uani 1 1 d . . . . .
H102 H 0.530096 0.233239 0.526689 0.058 Uiso 1 1 calc R . . . .
N00Y N 0.0091(7) 0.2025(7) 0.4409(4) 0.079(3) Uani 1 1 d . . . . .
C104 C 0.2763(8) 0.3315(6) 0.5368(4) 0.0497(19) Uani 1 1 d . . . . .
H104 H 0.217312 0.336168 0.566631 0.060 Uiso 1 1 calc R . . . .
N010 N 0.5764(9) -0.0488(6) 0.4156(6) 0.091(3) Uani 1 1 d . . . . .
C011 C 0.6746(11) -0.0322(6) 0.4254(5) 0.065(2) Uani 1 1 d . . . . .
C012 C -0.0424(8) 0.2676(8) 0.4514(4) 0.062(2) Uani 1 1 d . . . . .
C103 C 0.3751(8) 0.2772(6) 0.5566(4) 0.056(2) Uani 1 1 d . . . . .
H103 H 0.382369 0.245301 0.599927 0.067 Uiso 1 1 calc R . . . .
C014 C 0.8027(12) -0.0121(9) 0.4408(7) 0.108(5) Uani 1 1 d . . . . .
H01D H 0.843626 -0.040663 0.405288 0.163 Uiso 1 1 calc GR . . . .
H01E H 0.834112 -0.034273 0.488123 0.163 Uiso 1 1 calc GR . . . .
H01F H 0.814449 0.052038 0.439258 0.163 Uiso 1 1 calc GR . . . .
C015 C -0.1022(10) 0.3483(8) 0.4667(5) 0.081(3) Uani 1 1 d . . . . .
H01A H -0.062938 0.399168 0.448542 0.122 Uiso 1 1 calc GR . . . .
H01B H -0.099972 0.354255 0.518070 0.122 Uiso 1 1 calc GR . . . .
H01C H -0.184132 0.346014 0.443689 0.122 Uiso 1 1 calc GR . . . .


_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
Pd01 Cu1 6.0361(14) . ?
Pd01 P1 2.1956(17) . ?
Pd01 Cl1 2.3621(17) . ?
Pd01 Cl2 2.2767(18) . ?
Pd01 N11 2.005(5) . ?
Cu1 Cl3 2.2146(19) . ?
Cu1 Cl4 2.256(2) . ?
Cu1 N21 2.026(5) . ?
Cu1 N31 2.014(5) . ?
P1 C1 1.952(6) . ?
P1 C100 1.788(6) . ?
P1 C200 1.794(7) . ?
N30 N31 1.350(7) . ?
N30 C1 1.454(8) . ?
N30 C30 1.368(8) . ?
N11 N10 1.374(7) . ?
N11 C12 1.335(8) . ?
N20 N21 1.358(7) . ?
N20 C1 1.471(7) . ?
N20 C20 1.350(8) . ?
N10 C1 1.449(7) . ?
N10 C10 1.354(8) . ?
N21 C22 1.339(8) . ?
N31 C32 1.326(8) . ?
C100 C105 1.388(9) . ?
C100 C101 1.413(9) . ?
C200 C201 1.391(9) . ?
C200 C205 1.398(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(9) . ?
C32 H32 0.9300 . ?
C32 C31 1.378(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.355(9) . ?
C105 H105 0.9300 . ?
C105 C104 1.390(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(10) . ?
C201 H201 0.9300 . ?
C201 C202 1.385(10) . ?
C101 H101 0.9300 . ?
C101 C102 1.387(9) . ?
C31 H31 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.393(10) . ?
C202 H202 0.9300 . ?
C202 C203 1.386(11) . ?
C205 H205 0.9300 . ?
C205 C204 1.380(10) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C203 H203 0.9300 . ?
C203 C204 1.394(11) . ?
C204 H204 0.9300 . ?
C102 H102 0.9300 . ?
C102 C103 1.387(12) . ?
N00Y C012 1.157(13) . ?
C104 H104 0.9300 . ?
C104 C103 1.379(12) . ?
N010 C011 1.122(13) . ?
C011 C014 1.461(16) . ?
C012 C015 1.421(15) . ?
C103 H103 0.9300 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H01A 0.9600 . ?
C015 H01B 0.9600 . ?
C015 H01C 0.9600 . ?

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 Pd01 Cu1 20.31(4) . . ?
P1 Pd01 Cl1 172.30(6) . . ?
P1 Pd01 Cl2 87.97(7) . . ?
Cl1 Pd01 Cu1 163.25(5) . . ?
Cl2 Pd01 Cu1 99.25(5) . . ?
Cl2 Pd01 Cl1 94.47(7) . . ?
N11 Pd01 Cu1 73.85(15) . . ?
N11 Pd01 P1 84.84(15) . . ?
N11 Pd01 Cl1 92.67(15) . . ?
N11 Pd01 Cl2 172.81(15) . . ?
Cl3 Cu1 Pd01 116.91(6) . . ?
Cl3 Cu1 Cl4 94.63(8) . . ?
Cl4 Cu1 Pd01 112.05(5) . . ?
N21 Cu1 Pd01 50.02(14) . . ?
N21 Cu1 Cl3 91.32(15) . . ?
N21 Cu1 Cl4 161.49(16) . . ?
N31 Cu1 Pd01 62.89(16) . . ?
N31 Cu1 Cl3 174.86(15) . . ?
N31 Cu1 Cl4 90.07(15) . . ?
N31 Cu1 N21 84.8(2) . . ?
C1 P1 Pd01 101.07(18) . . ?
C100 P1 Pd01 111.1(2) . . ?
C100 P1 C1 102.2(3) . . ?
C100 P1 C200 113.1(3) . . ?
C200 P1 Pd01 118.8(2) . . ?
C200 P1 C1 108.5(3) . . ?
N31 N30 C1 121.5(5) . . ?
N31 N30 C30 110.5(5) . . ?
C30 N30 C1 126.9(5) . . ?
N10 N11 Pd01 121.9(4) . . ?
C12 N11 Pd01 133.6(5) . . ?
C12 N11 N10 104.4(5) . . ?
N21 N20 C1 122.3(5) . . ?
C20 N20 N21 111.6(5) . . ?
C20 N20 C1 125.9(5) . . ?
N11 N10 C1 120.3(5) . . ?
C10 N10 N11 110.9(5) . . ?
C10 N10 C1 127.7(5) . . ?
N20 N21 Cu1 127.0(4) . . ?
C22 N21 Cu1 128.1(4) . . ?
C22 N21 N20 104.6(5) . . ?
N30 N31 Cu1 128.8(4) . . ?
C32 N31 Cu1 124.9(5) . . ?
C32 N31 N30 106.2(5) . . ?
N30 C1 P1 113.2(4) . . ?
N30 C1 N20 110.9(5) . . ?
N20 C1 P1 113.1(4) . . ?
N10 C1 P1 106.4(4) . . ?
N10 C1 N30 106.6(5) . . ?
N10 C1 N20 106.2(5) . . ?
C105 C100 P1 117.4(5) . . ?
C105 C100 C101 119.7(6) . . ?
C101 C100 P1 122.5(5) . . ?
C201 C200 P1 117.5(5) . . ?
C201 C200 C205 119.4(6) . . ?
C205 C200 P1 122.6(5) . . ?
N20 C20 H20 126.7 . . ?
N20 C20 C21 106.7(6) . . ?
C21 C20 H20 126.7 . . ?
N31 C32 H32 124.5 . . ?
N31 C32 C31 111.0(6) . . ?
C31 C32 H32 124.5 . . ?
N10 C10 H10 126.3 . . ?
N10 C10 C11 107.4(6) . . ?
C11 C10 H10 126.3 . . ?
C100 C105 H105 119.8 . . ?
C100 C105 C104 120.4(7) . . ?
C104 C105 H105 119.8 . . ?
N30 C30 H30 126.9 . . ?
N30 C30 C31 106.1(6) . . ?
C31 C30 H30 126.9 . . ?
N21 C22 H22 124.3 . . ?
N21 C22 C21 111.5(6) . . ?
C21 C22 H22 124.3 . . ?
C200 C201 H201 120.0 . . ?
C202 C201 C200 119.9(7) . . ?
C202 C201 H201 120.0 . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.1(7) . . ?
C102 C101 H101 120.4 . . ?
C32 C31 C30 106.0(6) . . ?
C32 C31 H31 127.0 . . ?
C30 C31 H31 127.0 . . ?
N11 C12 H12 124.3 . . ?
N11 C12 C11 111.3(6) . . ?
C11 C12 H12 124.3 . . ?
C201 C202 H202 119.5 . . ?
C201 C202 C203 120.9(7) . . ?
C203 C202 H202 119.5 . . ?
C200 C205 H205 120.0 . . ?
C204 C205 C200 120.0(7) . . ?
C204 C205 H205 120.0 . . ?
C20 C21 C22 105.6(6) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 H21 127.2 . . ?
C10 C11 C12 105.8(6) . . ?
C10 C11 H11 127.1 . . ?
C12 C11 H11 127.1 . . ?
C202 C203 H203 120.5 . . ?
C202 C203 C204 119.0(7) . . ?
C204 C203 H203 120.5 . . ?
C205 C204 C203 120.7(7) . . ?
C205 C204 H204 119.7 . . ?
C203 C204 H204 119.7 . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.4(7) . . ?
C103 C102 H102 119.8 . . ?
C105 C104 H104 120.2 . . ?
C103 C104 C105 119.7(7) . . ?
C103 C104 H104 120.2 . . ?
N010 C011 C014 177.8(12) . . ?
N00Y C012 C015 177.7(10) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.7(7) . . ?
C104 C103 H103 119.7 . . ?
C011 C014 H01D 109.5 . . ?
C011 C014 H01E 109.5 . . ?
C011 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C012 C015 H01A 109.5 . . ?
C012 C015 H01B 109.5 . . ?
C012 C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_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_hw_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1916049'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H27 Cl N6 O P Rh'
_chemical_formula_sum            'C19 H27 Cl N6 O P Rh'
_chemical_formula_weight         524.79
_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'
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      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                   17.969(4)
_cell_length_b                   8.9300(18)
_cell_length_c                   15.408(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.01(3)
_cell_angle_gamma                90
_cell_volume                     2323.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17457
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7037
_exptl_absorpt_correction_T_min  0.2181
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3550
_reflns_number_total             4548
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.925
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0042(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.040
_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)+(0.0892P)²+0.9198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C100(H10A,H10B), C202(H20C,H20D), C200(H20E,H20F), C101(H10C,
 H10D), C102(H10E,H10F)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C11(H11), C30(H30), C20(H20), C22(H22), C31(H31),
 C21(H21), C32(H32)
2.c Idealised Me refined as rotating group:
 C203(H20G,H20H,H20I), C103(H10G,H10H,H10I)
;
_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 0.67891(2) 0.50603(3) 0.21904(2) 0.04314(18) Uani 1 1 d . . . . .
P1 P 0.75302(6) 0.62278(14) 0.34378(7) 0.0474(3) Uani 1 1 d . . . . .
Cl1 Cl 0.58973(6) 0.42685(14) 0.07526(7) 0.0575(3) Uani 1 1 d . . . . .
N11 N 0.59486(19) 0.6586(4) 0.2306(2) 0.0449(7) Uani 1 1 d . . . . .
N20 N 0.6641(2) 0.6307(4) 0.4622(2) 0.0474(8) Uani 1 1 d . . . . .
N10 N 0.60450(19) 0.7301(4) 0.3121(2) 0.0467(8) Uani 1 1 d . . . . .
N30 N 0.7037(2) 0.8643(4) 0.4266(3) 0.0549(9) Uani 1 1 d . . . . .
N21 N 0.6591(3) 0.4807(4) 0.4516(3) 0.0631(11) Uani 1 1 d . . . . .
O1 O 0.7975(3) 0.2875(5) 0.2064(3) 0.0990(15) Uani 1 1 d . . . . .
C1 C 0.6780(2) 0.7170(5) 0.3904(3) 0.0466(9) Uani 1 1 d . . . . .
N31 N 0.7680(3) 0.8722(5) 0.5049(3) 0.0691(12) Uani 1 1 d . . . . .
C12 C 0.5206(2) 0.6869(5) 0.1777(3) 0.0533(10) Uani 1 1 d . . . . .
H12 H 0.497633 0.653512 0.117237 0.064 Uiso 1 1 calc R . . . .
C10 C 0.5362(3) 0.7955(5) 0.3094(3) 0.0567(11) Uani 1 1 d . . . . .
H10 H 0.527599 0.847416 0.357482 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4817(3) 0.7719(5) 0.2235(4) 0.0601(11) Uani 1 1 d . . . . .
H11 H 0.429670 0.805776 0.200872 0.072 Uiso 1 1 calc R . . . .
C30 C 0.6817(4) 0.9999(5) 0.3868(5) 0.0659(15) Uani 1 1 d . . . . .
H30 H 0.640846 1.020061 0.331709 0.079 Uiso 1 1 calc R . . . .
C201 C 0.8690(3) 0.4078(5) 0.4286(3) 0.0566(11) Uani 1 1 d . . . . .
H20A H 0.828880 0.334937 0.396923 0.068 Uiso 1 1 calc R . . . .
H20B H 0.898187 0.432927 0.387984 0.068 Uiso 1 1 calc R . . . .
C100 C 0.7998(3) 0.7866(6) 0.3133(3) 0.0630(12) Uani 1 1 d . . . . .
H10A H 0.759113 0.849141 0.271311 0.076 Uiso 1 1 calc R . . . .
H10B H 0.825705 0.844447 0.368675 0.076 Uiso 1 1 calc R . . . .
C202 C 0.9254(3) 0.3371(6) 0.5157(4) 0.0685(13) Uani 1 1 d . . . . .
H20C H 0.966519 0.408601 0.546803 0.082 Uiso 1 1 calc R . . . .
H20D H 0.896711 0.313148 0.556999 0.082 Uiso 1 1 calc R . . . .
C200 C 0.8283(3) 0.5480(7) 0.4460(3) 0.0638(12) Uani 1 1 d . . . . .
H20E H 0.868117 0.624596 0.471559 0.077 Uiso 1 1 calc R . . . .
H20F H 0.804068 0.525479 0.491817 0.077 Uiso 1 1 calc R . . . .
C20 C 0.6383(3) 0.6768(6) 0.5306(4) 0.0687(14) Uani 1 1 d . . . . .
H20 H 0.635356 0.775155 0.549067 0.082 Uiso 1 1 calc R . . . .
C2 C 0.7521(3) 0.3725(6) 0.2132(3) 0.0641(12) Uani 1 1 d . . . . .
C203 C 0.9631(4) 0.1969(7) 0.4958(4) 0.0839(16) Uani 1 1 d . . . . .
H20G H 0.922945 0.132653 0.456218 0.126 Uiso 1 1 calc GR . . . .
H20H H 0.990349 0.145864 0.552673 0.126 Uiso 1 1 calc GR . . . .
H20I H 1.000217 0.222810 0.465802 0.126 Uiso 1 1 calc GR . . . .
C22 C 0.6316(4) 0.4354(6) 0.5165(4) 0.0755(15) Uani 1 1 d . . . . .
H22 H 0.622637 0.335584 0.526902 0.091 Uiso 1 1 calc R . . . .
C101 C 0.8600(3) 0.7469(7) 0.2684(4) 0.0739(14) Uani 1 1 d . . . . .
H10C H 0.834584 0.685077 0.214614 0.089 Uiso 1 1 calc R . . . .
H10D H 0.901859 0.688059 0.311478 0.089 Uiso 1 1 calc R . . . .
C31 C 0.7314(4) 1.0999(7) 0.4435(5) 0.088(2) Uani 1 1 d . . . . .
H31 H 0.731027 1.203290 0.436298 0.105 Uiso 1 1 calc R . . . .
C102 C 0.8963(4) 0.8827(8) 0.2390(4) 0.0913(19) Uani 1 1 d . . . . .
H10E H 0.855752 0.933865 0.189566 0.110 Uiso 1 1 calc R . . . .
H10F H 0.915287 0.951366 0.290730 0.110 Uiso 1 1 calc R . . . .
C21 C 0.6178(4) 0.5531(7) 0.5669(4) 0.0799(16) Uani 1 1 d . . . . .
H21 H 0.598401 0.547940 0.615636 0.096 Uiso 1 1 calc R . . . .
C32 C 0.7824(5) 1.0174(7) 0.5137(6) 0.087(2) Uani 1 1 d . . . . .
H32 H 0.823073 1.059348 0.562607 0.105 Uiso 1 1 calc R . . . .
C103 C 0.9625(5) 0.8435(12) 0.2073(6) 0.137(3) Uani 1 1 d . . . . .
H10G H 0.945076 0.769901 0.159152 0.205 Uiso 1 1 calc GR . . . .
H10H H 1.005409 0.803498 0.258076 0.205 Uiso 1 1 calc GR . . . .
H10I H 0.979955 0.931478 0.184103 0.205 Uiso 1 1 calc GR . . . .


_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 P1 2.1914(13) . ?
Rh1 Cl1 2.3550(14) . ?
Rh1 N11 2.086(3) . ?
Rh1 C2 1.801(5) . ?
P1 C1 1.924(4) . ?
P1 C100 1.827(5) . ?
P1 C200 1.816(5) . ?
N11 N10 1.367(4) . ?
N11 C12 1.328(5) . ?
N20 N21 1.349(5) . ?
N20 C1 1.439(5) . ?
N20 C20 1.353(5) . ?
N10 C1 1.457(5) . ?
N10 C10 1.347(5) . ?
N30 C1 1.442(5) . ?
N30 N31 1.356(6) . ?
N30 C30 1.354(6) . ?
N21 C22 1.320(6) . ?
O1 C2 1.145(6) . ?
N31 C32 1.320(7) . ?
C12 C11 1.378(6) . ?
C10 C11 1.367(7) . ?
C30 C31 1.350(9) . ?
C201 C202 1.516(7) . ?
C201 C200 1.519(7) . ?
C100 C101 1.511(6) . ?
C202 C203 1.504(7) . ?
C20 C21 1.346(7) . ?
C22 C21 1.380(8) . ?
C101 C102 1.519(8) . ?
C31 C32 1.369(11) . ?
C102 C103 1.473(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 Cl1 168.96(5) . . ?
N11 Rh1 P1 81.67(10) . . ?
N11 Rh1 Cl1 89.81(10) . . ?
C2 Rh1 P1 97.12(17) . . ?
C2 Rh1 Cl1 91.59(16) . . ?
C2 Rh1 N11 178.03(17) . . ?
C1 P1 Rh1 104.02(13) . . ?
C100 P1 Rh1 110.50(16) . . ?
C100 P1 C1 100.9(2) . . ?
C200 P1 Rh1 129.38(19) . . ?
C200 P1 C1 104.3(2) . . ?
C200 P1 C100 104.2(3) . . ?
N10 N11 Rh1 121.1(3) . . ?
C12 N11 Rh1 132.6(3) . . ?
C12 N11 N10 105.0(3) . . ?
N21 N20 C1 117.4(3) . . ?
N21 N20 C20 111.8(4) . . ?
C20 N20 C1 129.2(4) . . ?
N11 N10 C1 121.1(3) . . ?
C10 N10 N11 110.3(3) . . ?
C10 N10 C1 128.2(3) . . ?
N31 N30 C1 117.0(4) . . ?
C30 N30 C1 129.4(5) . . ?
C30 N30 N31 112.6(5) . . ?
C22 N21 N20 103.8(4) . . ?
N20 C1 P1 112.4(3) . . ?
N20 C1 N10 109.4(3) . . ?
N20 C1 N30 107.9(3) . . ?
N10 C1 P1 106.2(2) . . ?
N30 C1 P1 111.7(3) . . ?
N30 C1 N10 109.0(4) . . ?
C32 N31 N30 102.7(6) . . ?
N11 C12 C11 111.7(4) . . ?
N10 C10 C11 107.8(4) . . ?
C10 C11 C12 105.1(4) . . ?
C31 C30 N30 105.8(6) . . ?
C202 C201 C200 113.8(4) . . ?
C101 C100 P1 113.2(4) . . ?
C203 C202 C201 112.2(4) . . ?
C201 C200 P1 114.3(3) . . ?
C21 C20 N20 106.8(5) . . ?
O1 C2 Rh1 177.8(4) . . ?
N21 C22 C21 112.3(5) . . ?
C100 C101 C102 113.4(5) . . ?
C30 C31 C32 105.8(5) . . ?
C103 C102 C101 112.8(6) . . ?
C20 C21 C22 105.2(4) . . ?
N31 C32 C31 113.1(6) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id SH167
_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_hw_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1916054'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 Cl2 N6 P Pd'
_chemical_formula_sum            'C22 H19 Cl2 N6 P Pd'
_chemical_formula_weight         575.70
_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                   14.818(3)
_cell_length_b                   9.2710(19)
_cell_length_c                   16.998(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.95(3)
_cell_angle_gamma                90
_cell_volume                     2292.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11884
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      1.40
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.8475
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15955
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_min         1.400
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5251
_reflns_number_total             6154
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.720
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.061
_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)+(0.0525P)²+0.3641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0817
_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:
 C205(H205), C101(H101), C105(H105), C201(H201), C102(H102), C30(H30),
 C10(H10), C12(H12), C11(H11), C204(H204), C104(H104), C103(H103), C202(H202),
 C203(H203), C31(H31), C20(H20), C32(H32), C22(H22), C21(H21)
;
_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 0.24269(2) 0.64756(2) 0.51256(2) 0.02423(6) Uani 1 1 d . . . . .
P1 P 0.24344(3) 0.44704(5) 0.58001(3) 0.02397(10) Uani 1 1 d . . . . .
Cl1 Cl 0.25314(4) 0.87005(5) 0.44619(3) 0.03167(11) Uani 1 1 d . . . . .
Cl2 Cl 0.22355(4) 0.51152(6) 0.39855(3) 0.03776(13) Uani 1 1 d . . . . .
N11 N 0.26544(12) 0.74265(18) 0.62107(10) 0.0292(3) Uani 1 1 d . . . . .
N10 N 0.26378(14) 0.66783(18) 0.68992(10) 0.0304(4) Uani 1 1 d . . . . .
N20 N 0.33391(12) 0.44783(19) 0.74165(10) 0.0310(4) Uani 1 1 d . . . . .
N30 N 0.17228(12) 0.47808(19) 0.72211(10) 0.0300(3) Uani 1 1 d . . . . .
N21 N 0.33814(14) 0.3011(2) 0.74445(11) 0.0377(4) Uani 1 1 d . . . . .
N31 N 0.09200(13) 0.5321(2) 0.67936(11) 0.0394(4) Uani 1 1 d . . . . .
C1 C 0.25420(14) 0.5123(2) 0.69119(12) 0.0276(4) Uani 1 1 d . . . . .
C200 C 0.34822(14) 0.3537(2) 0.57294(12) 0.0273(4) Uani 1 1 d . . . . .
C205 C 0.43145(14) 0.4277(2) 0.59273(13) 0.0336(4) Uani 1 1 d . . . . .
H205 H 0.433063 0.519114 0.615516 0.040 Uiso 1 1 calc R . . . .
C100 C 0.14837(14) 0.3238(2) 0.56357(12) 0.0278(4) Uani 1 1 d . . . . .
C101 C 0.07239(15) 0.3513(2) 0.50313(14) 0.0333(4) Uani 1 1 d . . . . .
H101 H 0.073301 0.427907 0.467966 0.040 Uiso 1 1 calc R . . . .
C105 C 0.14795(15) 0.2057(2) 0.61487(13) 0.0327(4) Uani 1 1 d . . . . .
H105 H 0.199627 0.185091 0.653608 0.039 Uiso 1 1 calc R . . . .
C201 C 0.34505(15) 0.2201(2) 0.53617(13) 0.0336(4) Uani 1 1 d . . . . .
H201 H 0.289483 0.171461 0.521611 0.040 Uiso 1 1 calc R . . . .
C102 C -0.00452(15) 0.2633(3) 0.49597(16) 0.0391(5) Uani 1 1 d . . . . .
H102 H -0.055198 0.280342 0.455557 0.047 Uiso 1 1 calc R . . . .
C30 C 0.15893(17) 0.3895(3) 0.78213(13) 0.0368(5) Uani 1 1 d . . . . .
H30 H 0.203873 0.340917 0.818057 0.044 Uiso 1 1 calc R . . . .
C10 C 0.26379(17) 0.7608(2) 0.75170(13) 0.0385(5) Uani 1 1 d . . . . .
H10 H 0.260614 0.736341 0.804166 0.046 Uiso 1 1 calc R . . . .
C12 C 0.26932(18) 0.8804(2) 0.64079(14) 0.0376(5) Uani 1 1 d . . . . .
H12 H 0.271718 0.956081 0.605344 0.045 Uiso 1 1 calc R . . . .
C11 C 0.2693(2) 0.8964(3) 0.72239(14) 0.0428(6) Uani 1 1 d . . . . .
H11 H 0.272430 0.982377 0.750973 0.051 Uiso 1 1 calc R . . . .
C204 C 0.51164(16) 0.3651(3) 0.57841(15) 0.0404(5) Uani 1 1 d . . . . .
H204 H 0.567492 0.412974 0.592678 0.048 Uiso 1 1 calc R . . . .
C104 C 0.07123(17) 0.1207(3) 0.60785(16) 0.0407(5) Uani 1 1 d . . . . .
H104 H 0.070437 0.043057 0.642369 0.049 Uiso 1 1 calc R . . . .
C103 C -0.00586(17) 0.1506(3) 0.54880(17) 0.0437(6) Uani 1 1 d . . . . .
H103 H -0.058394 0.094144 0.545064 0.052 Uiso 1 1 calc R . . . .
C202 C 0.42583(18) 0.1595(3) 0.52129(18) 0.0449(6) Uani 1 1 d . . . . .
H202 H 0.424276 0.069818 0.496546 0.054 Uiso 1 1 calc R . . . .
C203 C 0.50788(17) 0.2308(3) 0.54276(17) 0.0471(6) Uani 1 1 d . . . . .
H203 H 0.561615 0.188243 0.533208 0.057 Uiso 1 1 calc R . . . .
C31 C 0.06627(19) 0.3858(3) 0.77941(16) 0.0463(6) Uani 1 1 d . . . . .
H31 H 0.034970 0.334774 0.812989 0.056 Uiso 1 1 calc R . . . .
C20 C 0.41082(17) 0.5102(3) 0.78458(15) 0.0435(5) Uani 1 1 d . . . . .
H20 H 0.423064 0.608440 0.790342 0.052 Uiso 1 1 calc R . . . .
C32 C 0.02844(17) 0.4754(3) 0.71504(15) 0.0459(6) Uani 1 1 d . . . . .
H32 H -0.034188 0.492868 0.699276 0.055 Uiso 1 1 calc R . . . .
C22 C 0.41874(18) 0.2748(3) 0.79154(16) 0.0497(6) Uani 1 1 d . . . . .
H22 H 0.440812 0.182636 0.805578 0.060 Uiso 1 1 calc R . . . .
C21 C 0.46634(19) 0.4001(4) 0.81746(17) 0.0558(7) Uani 1 1 d . . . . .
H21 H 0.523973 0.407431 0.850326 0.067 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 P1 2.1830(6) . ?
Pd1 Cl1 2.3702(6) . ?
Pd1 Cl2 2.2842(6) . ?
Pd1 N11 2.0141(16) . ?
P1 C1 1.962(2) . ?
P1 C200 1.801(2) . ?
P1 C100 1.794(2) . ?
N11 N10 1.365(2) . ?
N11 C12 1.319(3) . ?
N10 C1 1.449(2) . ?
N10 C10 1.359(3) . ?
N20 N21 1.362(3) . ?
N20 C1 1.450(3) . ?
N20 C20 1.360(3) . ?
N30 N31 1.366(3) . ?
N30 C1 1.447(3) . ?
N30 C30 1.353(3) . ?
N21 C22 1.328(3) . ?
N31 C32 1.322(3) . ?
C200 C205 1.396(3) . ?
C200 C201 1.384(3) . ?
C205 C204 1.385(3) . ?
C100 C101 1.396(3) . ?
C100 C105 1.401(3) . ?
C101 C102 1.388(3) . ?
C105 C104 1.370(3) . ?
C201 C202 1.388(3) . ?
C102 C103 1.381(4) . ?
C30 C31 1.365(3) . ?
C10 C11 1.360(3) . ?
C12 C11 1.395(3) . ?
C204 C203 1.381(4) . ?
C104 C103 1.398(4) . ?
C202 C203 1.371(4) . ?
C31 C32 1.403(4) . ?
C20 C21 1.363(4) . ?
C22 C21 1.387(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 175.41(2) . . ?
P1 Pd1 Cl2 87.87(2) . . ?
Cl2 Pd1 Cl1 94.91(2) . . ?
N11 Pd1 P1 84.75(5) . . ?
N11 Pd1 Cl1 92.31(5) . . ?
N11 Pd1 Cl2 172.22(5) . . ?
C1 P1 Pd1 103.57(6) . . ?
C200 P1 Pd1 107.02(7) . . ?
C200 P1 C1 107.40(10) . . ?
C100 P1 Pd1 122.34(7) . . ?
C100 P1 C1 105.32(9) . . ?
C100 P1 C200 110.18(9) . . ?
N10 N11 Pd1 122.39(13) . . ?
C12 N11 Pd1 130.41(15) . . ?
C12 N11 N10 106.33(17) . . ?
N11 N10 C1 122.42(16) . . ?
C10 N10 N11 110.06(16) . . ?
C10 N10 C1 127.25(17) . . ?
N21 N20 C1 117.34(17) . . ?
C20 N20 N21 112.19(19) . . ?
C20 N20 C1 130.33(19) . . ?
N31 N30 C1 115.62(16) . . ?
C30 N30 N31 112.72(18) . . ?
C30 N30 C1 131.30(18) . . ?
C22 N21 N20 103.5(2) . . ?
C32 N31 N30 103.6(2) . . ?
N10 C1 P1 106.42(13) . . ?
N10 C1 N20 110.35(17) . . ?
N20 C1 P1 110.52(13) . . ?
N30 C1 P1 111.22(14) . . ?
N30 C1 N10 108.37(16) . . ?
N30 C1 N20 109.88(16) . . ?
C205 C200 P1 118.74(15) . . ?
C201 C200 P1 120.29(16) . . ?
C201 C200 C205 120.11(19) . . ?
C204 C205 C200 120.0(2) . . ?
C101 C100 P1 119.88(16) . . ?
C101 C100 C105 120.18(19) . . ?
C105 C100 P1 119.80(16) . . ?
C102 C101 C100 119.4(2) . . ?
C104 C105 C100 119.8(2) . . ?
C200 C201 C202 119.2(2) . . ?
C103 C102 C101 120.1(2) . . ?
N30 C30 C31 106.3(2) . . ?
N10 C10 C11 107.12(19) . . ?
N11 C12 C11 110.3(2) . . ?
C10 C11 C12 106.1(2) . . ?
C203 C204 C205 119.4(2) . . ?
C105 C104 C103 120.0(2) . . ?
C102 C103 C104 120.4(2) . . ?
C203 C202 C201 120.5(2) . . ?
C202 C203 C204 120.7(2) . . ?
C30 C31 C32 105.2(2) . . ?
N20 C20 C21 106.3(2) . . ?
N31 C32 C31 112.3(2) . . ?
N21 C22 C21 112.5(2) . . ?
C20 C21 C22 105.4(2) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id MGS17
_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_hw_b
_database_code_depnum_ccdc_archive 'CCDC 1916053'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Cl N6 P Pd'
_chemical_formula_sum            'C25 H24 Cl N6 P Pd'
_chemical_formula_weight         581.32
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0270(18)
_cell_length_b                   15.942(3)
_cell_length_c                   17.225(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2478.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12715
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      1.74
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.9261
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9518
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4616
_reflns_number_total             5395
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.798
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 1779 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       0.0058(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.058
_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)+(0.0774P)²+4.5303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1489
_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. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H4BC(0.5) H4BD(0.5) H4AA(0.5) H4AB(0.5) H2AA(0.5) H2AB(0.5)
 H2BC(0.5) H2BD(0.5) C3(0.5) H3(0.5) C5(0.5) H5(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4BC,H4BD), C4(H4AA,H4AB), C2(H2AA,H2AB), C2(H2BC,H2BD)
4.c Aromatic/amide H refined with riding coordinates:
 C205(H205), C103(H103), C20(H20), C102(H102), C32(H32), C10(H10), C22(H22),
 C201(H201), C31(H31), C21(H21), C105(H105), C11(H11), C101(H101), C30(H30),
 C202(H202), C203(H203), C12(H12), C104(H104), C204(H204)
;
_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 0.75800(7) 0.62744(4) 0.64927(3) 0.0418(2) Uani 1 1 d . . . . .
P1 P 0.7059(2) 0.50050(13) 0.58936(11) 0.0371(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0163(2) 0.61155(14) 0.63766(13) 0.0497(5) Uani 1 1 d . . . . .
N21 N 0.5556(8) 0.6264(5) 0.4863(4) 0.0469(16) Uani 1 1 d . . . . .
N20 N 0.4591(8) 0.5731(5) 0.5222(4) 0.0428(16) Uani 1 1 d . . . . .
N30 N 0.4048(8) 0.4528(5) 0.5966(4) 0.0445(16) Uani 1 1 d . . . . .
N31 N 0.4074(9) 0.4798(5) 0.6711(4) 0.0475(17) Uani 1 1 d . . . . .
N10 N 0.5088(9) 0.4394(5) 0.4718(4) 0.0462(16) Uani 1 1 d . . . . .
C100 C 0.7253(9) 0.4141(5) 0.6574(4) 0.0391(16) Uani 1 1 d . . . . .
C200 C 0.8295(10) 0.4754(5) 0.5074(5) 0.0424(18) Uani 1 1 d . . . . .
N11 N 0.5441(10) 0.3566(5) 0.4748(5) 0.057(2) Uani 1 1 d . . . . .
C205 C 0.8859(12) 0.3948(6) 0.4962(5) 0.051(2) Uani 1 1 d . . . . .
H205 H 0.857531 0.351247 0.528925 0.061 Uiso 1 1 calc R . . . .
C103 C 0.7804(11) 0.2897(6) 0.7673(6) 0.054(2) Uani 1 1 d . . . . .
H103 H 0.800419 0.248036 0.803579 0.065 Uiso 1 1 calc R . . . .
C20 C 0.3216(11) 0.6053(7) 0.5275(6) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.239133 0.579606 0.549467 0.068 Uiso 1 1 calc R . . . .
C1 C 0.5092(9) 0.4895(5) 0.5422(5) 0.0410(17) Uani 1 1 d . . . . .
C102 C 0.7107(11) 0.2706(6) 0.7002(5) 0.052(2) Uani 1 1 d . . . . .
H102 H 0.682409 0.215454 0.690891 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2819(11) 0.4485(6) 0.7007(6) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.252039 0.456709 0.751793 0.064 Uiso 1 1 calc R . . . .
C10 C 0.4689(12) 0.4643(8) 0.3982(5) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.439681 0.517684 0.382664 0.068 Uiso 1 1 calc R . . . .
C22 C 0.4743(11) 0.6925(6) 0.4694(6) 0.052(2) Uani 1 1 d . . . . .
H22 H 0.509861 0.739926 0.444109 0.063 Uiso 1 1 calc R . . . .
C201 C 0.8738(11) 0.5394(7) 0.4597(6) 0.053(2) Uani 1 1 d . . . . .
H201 H 0.837788 0.593254 0.468107 0.063 Uiso 1 1 calc R . . . .
C4 C 0.7684(14) 0.7443(6) 0.7119(6) 0.063(2) Uani 1 1 d . U . . .
H4BC H 0.772369 0.740328 0.768053 0.076 Uiso 0.5 1 calc R . P A 2
H4BD H 0.833575 0.786936 0.690786 0.076 Uiso 0.5 1 calc R . P A 2
H4AA H 0.848503 0.750096 0.749026 0.076 Uiso 0.5 1 calc R . P B 1
H4AB H 0.750117 0.794822 0.682017 0.076 Uiso 0.5 1 calc R . P B 1
C31 C 0.2022(11) 0.4029(6) 0.6477(7) 0.057(2) Uani 1 1 d . . . . .
H31 H 0.112758 0.375233 0.655797 0.069 Uiso 1 1 calc R . . . .
C21 C 0.3270(12) 0.6826(7) 0.4944(7) 0.060(3) Uani 1 1 d . . . . .
H21 H 0.249773 0.720828 0.489316 0.072 Uiso 1 1 calc R . . . .
C105 C 0.7948(11) 0.4331(6) 0.7269(5) 0.052(2) Uani 1 1 d . . . . .
H105 H 0.823820 0.487949 0.737008 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4813(13) 0.3945(8) 0.3529(6) 0.067(3) Uani 1 1 d . . . . .
H11 H 0.461603 0.390469 0.300022 0.080 Uiso 1 1 calc R . . . .
C101 C 0.6804(10) 0.3308(6) 0.6453(6) 0.0491(19) Uani 1 1 d . . . . .
H101 H 0.630190 0.316380 0.600120 0.059 Uiso 1 1 calc R . . . .
C30 C 0.2823(10) 0.4067(6) 0.5800(5) 0.050(2) Uani 1 1 d . . . . .
H30 H 0.257785 0.382624 0.532479 0.060 Uiso 1 1 calc R . . . .
C202 C 0.9714(13) 0.5250(7) 0.3992(6) 0.062(3) Uani 1 1 d . . . . .
H202 H 1.000891 0.569046 0.367362 0.075 Uiso 1 1 calc R . . . .
C2 C 0.5438(13) 0.6683(7) 0.6834(7) 0.063(2) Uani 1 1 d . U . . .
H2AA H 0.494257 0.707321 0.648797 0.076 Uiso 0.5 1 calc R . P C 1
H2AB H 0.478307 0.625978 0.704798 0.076 Uiso 0.5 1 calc R . P C 1
H2BC H 0.465443 0.660090 0.645559 0.076 Uiso 0.5 1 calc R . P D 2
H2BD H 0.513869 0.653677 0.735726 0.076 Uiso 0.5 1 calc R . P D 2
C203 C 1.0254(13) 0.4440(8) 0.3863(6) 0.061(3) Uani 1 1 d . . . . .
H203 H 1.088197 0.433134 0.344689 0.073 Uiso 1 1 calc R . . . .
C12 C 0.5295(13) 0.3303(8) 0.4019(6) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.549004 0.275757 0.385572 0.077 Uiso 1 1 calc R . . . .
C104 C 0.8215(13) 0.3712(7) 0.7814(6) 0.062(3) Uani 1 1 d . . . . .
H104 H 0.867585 0.384954 0.827972 0.074 Uiso 1 1 calc R . . . .
C204 C 0.9838(12) 0.3802(7) 0.4364(6) 0.063(3) Uani 1 1 d . . . . .
H204 H 1.022656 0.326649 0.429475 0.076 Uiso 1 1 calc R . . . .
C3 C 0.652(2) 0.7033(13) 0.7354(13) 0.059(4) Uani 0.5 1 d . U P E 1
H3 H 0.652621 0.682471 0.788897 0.071 Uiso 0.5 1 calc R . P E 1
C5 C 0.620(3) 0.7376(14) 0.6763(14) 0.065(4) Uani 0.5 1 d . U P E 2
H5 H 0.595150 0.776176 0.633999 0.078 Uiso 0.5 1 calc R . P E 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
Pd1 P1 2.320(2) . ?
Pd1 Cl1 2.354(2) . ?
Pd1 C4 2.155(9) . ?
Pd1 C2 2.124(10) . ?
Pd1 C3 2.139(16) . ?
Pd1 C5 2.200(19) . ?
P1 C100 1.817(8) . ?
P1 C200 1.843(9) . ?
P1 C1 1.960(9) . ?
N21 N20 1.364(10) . ?
N21 C22 1.318(12) . ?
N20 C20 1.346(12) . ?
N20 C1 1.450(11) . ?
N30 N31 1.353(10) . ?
N30 C1 1.453(10) . ?
N30 C30 1.358(11) . ?
N31 C32 1.340(12) . ?
N10 N11 1.359(11) . ?
N10 C1 1.451(11) . ?
N10 C10 1.376(12) . ?
C100 C105 1.385(11) . ?
C100 C101 1.403(11) . ?
C200 C205 1.395(12) . ?
C200 C201 1.370(13) . ?
N11 C12 1.331(12) . ?
C205 H205 0.9300 . ?
C205 C204 1.378(14) . ?
C103 H103 0.9300 . ?
C103 C102 1.351(14) . ?
C103 C104 1.373(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(15) . ?
C102 H102 0.9300 . ?
C102 C101 1.374(13) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(16) . ?
C22 H22 0.9300 . ?
C22 C21 1.406(14) . ?
C201 H201 0.9300 . ?
C201 C202 1.383(13) . ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 H4AA 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 C3 1.30(2) . ?
C4 C5 1.47(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.374(14) . ?
C21 H21 0.9300 . ?
C105 H105 0.9300 . ?
C105 C104 1.382(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(18) . ?
C101 H101 0.9300 . ?
C30 H30 0.9300 . ?
C202 H202 0.9300 . ?
C202 C203 1.399(16) . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 C3 1.44(3) . ?
C2 C5 1.31(3) . ?
C203 H203 0.9300 . ?
C203 C204 1.386(16) . ?
C12 H12 0.9300 . ?
C104 H104 0.9300 . ?
C204 H204 0.9300 . ?
C3 H3 0.9800 . ?
C5 H5 0.9800 . ?

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 93.97(8) . . ?
C4 Pd1 P1 170.3(3) . . ?
C4 Pd1 Cl1 95.3(4) . . ?
C4 Pd1 C5 39.5(7) . . ?
C2 Pd1 P1 101.9(3) . . ?
C2 Pd1 Cl1 163.5(3) . . ?
C2 Pd1 C4 68.6(5) . . ?
C2 Pd1 C3 39.4(7) . . ?
C2 Pd1 C5 35.2(7) . . ?
C3 Pd1 P1 135.3(6) . . ?
C3 Pd1 Cl1 124.2(6) . . ?
C3 Pd1 C4 35.3(7) . . ?
C5 Pd1 P1 132.5(7) . . ?
C5 Pd1 Cl1 131.5(7) . . ?
C100 P1 Pd1 110.8(3) . . ?
C100 P1 C200 105.7(4) . . ?
C100 P1 C1 106.7(4) . . ?
C200 P1 Pd1 114.0(3) . . ?
C200 P1 C1 102.2(4) . . ?
C1 P1 Pd1 116.5(3) . . ?
C22 N21 N20 104.0(7) . . ?
N21 N20 C1 118.7(7) . . ?
C20 N20 N21 112.5(8) . . ?
C20 N20 C1 128.4(8) . . ?
N31 N30 C1 118.2(7) . . ?
N31 N30 C30 112.8(7) . . ?
C30 N30 C1 127.5(7) . . ?
C32 N31 N30 103.1(8) . . ?
N11 N10 C1 120.1(7) . . ?
N11 N10 C10 112.2(8) . . ?
C10 N10 C1 127.7(8) . . ?
C105 C100 P1 115.9(6) . . ?
C105 C100 C101 117.7(8) . . ?
C101 C100 P1 126.4(6) . . ?
C205 C200 P1 121.8(7) . . ?
C201 C200 P1 118.3(7) . . ?
C201 C200 C205 119.7(9) . . ?
C12 N11 N10 104.3(9) . . ?
C200 C205 H205 120.2 . . ?
C204 C205 C200 119.6(10) . . ?
C204 C205 H205 120.2 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.4(9) . . ?
C104 C103 H103 120.3 . . ?
N20 C20 H20 126.8 . . ?
N20 C20 C21 106.5(9) . . ?
C21 C20 H20 126.8 . . ?
N20 C1 P1 107.3(6) . . ?
N20 C1 N30 108.7(7) . . ?
N20 C1 N10 107.9(6) . . ?
N30 C1 P1 110.8(5) . . ?
N10 C1 P1 113.5(6) . . ?
N10 C1 N30 108.4(7) . . ?
C103 C102 H102 119.2 . . ?
C103 C102 C101 121.6(9) . . ?
C101 C102 H102 119.2 . . ?
N31 C32 H32 123.6 . . ?
N31 C32 C31 112.8(8) . . ?
C31 C32 H32 123.6 . . ?
N10 C10 H10 127.2 . . ?
C11 C10 N10 105.7(11) . . ?
C11 C10 H10 127.2 . . ?
N21 C22 H22 124.2 . . ?
N21 C22 C21 111.7(9) . . ?
C21 C22 H22 124.2 . . ?
C200 C201 H201 119.5 . . ?
C200 C201 C202 121.0(9) . . ?
C202 C201 H201 119.5 . . ?
Pd1 C4 H4BC 116.4 . . ?
Pd1 C4 H4BD 116.4 . . ?
Pd1 C4 H4AA 116.4 . . ?
Pd1 C4 H4AB 116.4 . . ?
H4BC C4 H4BD 113.4 . . ?
H4AA C4 H4AB 113.4 . . ?
C3 C4 Pd1 71.7(8) . . ?
C3 C4 H4AA 116.4 . . ?
C3 C4 H4AB 116.4 . . ?
C5 C4 Pd1 71.9(8) . . ?
C5 C4 H4BC 116.4 . . ?
C5 C4 H4BD 116.4 . . ?
C32 C31 H31 127.3 . . ?
C32 C31 C30 105.4(8) . . ?
C30 C31 H31 127.3 . . ?
C20 C21 C22 105.3(9) . . ?
C20 C21 H21 127.3 . . ?
C22 C21 H21 127.3 . . ?
C100 C105 H105 119.6 . . ?
C104 C105 C100 120.7(8) . . ?
C104 C105 H105 119.6 . . ?
C10 C11 H11 126.9 . . ?
C10 C11 C12 106.1(10) . . ?
C12 C11 H11 126.9 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.1(9) . . ?
C102 C101 H101 120.0 . . ?
N30 C30 C31 105.8(8) . . ?
N30 C30 H30 127.1 . . ?
C31 C30 H30 127.1 . . ?
C201 C202 H202 120.2 . . ?
C201 C202 C203 119.7(10) . . ?
C203 C202 H202 120.2 . . ?
Pd1 C2 H2AA 116.5 . . ?
Pd1 C2 H2AB 116.5 . . ?
Pd1 C2 H2BC 115.9 . . ?
Pd1 C2 H2BD 115.9 . . ?
H2AA C2 H2AB 113.5 . . ?
H2BC C2 H2BD 112.9 . . ?
C3 C2 Pd1 70.9(8) . . ?
C3 C2 H2AA 116.5 . . ?
C3 C2 H2AB 116.5 . . ?
C5 C2 Pd1 75.6(10) . . ?
C5 C2 H2BC 115.9 . . ?
C5 C2 H2BD 115.9 . . ?
C202 C203 H203 120.5 . . ?
C204 C203 C202 119.0(9) . . ?
C204 C203 H203 120.5 . . ?
N11 C12 C11 111.7(10) . . ?
N11 C12 H12 124.1 . . ?
C11 C12 H12 124.1 . . ?
C103 C104 C105 120.5(9) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C205 C204 C203 121.0(10) . . ?
C205 C204 H204 119.5 . . ?
C203 C204 H204 119.5 . . ?
Pd1 C3 H3 117.3 . . ?
C4 C3 Pd1 73.0(9) . . ?
C4 C3 C2 123.3(18) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 Pd1 69.7(8) . . ?
C2 C3 H3 117.3 . . ?
Pd1 C5 H5 118.4 . . ?
C4 C5 Pd1 68.6(9) . . ?
C4 C5 H5 118.4 . . ?
C2 C5 Pd1 69.2(9) . . ?
C2 C5 C4 120(2) . . ?
C2 C5 H5 118.4 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id LS2
_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_hw_a_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1916052'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H19 Au Cl N6 P'
_chemical_formula_sum            'C22 H19 Au Cl N6 P'
_chemical_formula_weight         630.82
_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'
Au Au -2.0133 8.8022 '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'

_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                   8.7640(18)
_cell_length_b                   15.604(3)
_cell_length_c                   16.091(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.76(3)
_cell_angle_gamma                90
_cell_volume                     2200.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18574
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      1.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.903
_exptl_absorpt_correction_T_max  0.2914
_exptl_absorpt_correction_T_min  0.0865
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12511
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.818
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4098
_reflns_number_total             4760
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.024
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.110
_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)+(0.0578P)²+6.4358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1086
_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:
 C30(H30), C101(H101), C105(H105), C205(H205), C10(H10), C12(H12), C31(H31),
 C204(H204), C201(H201), C102(H102), C11(H11), C103(H103), C22(H22), C104(H104),
  C202(H202), C20(H20), C203(H203), C21(H21), C32(H32)
;
_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
Au1 Au 0.47046(2) 0.80895(2) 0.80920(2) 0.03396(12) Uani 1 1 d . . . . .
Cl1 Cl 0.49555(18) 0.94603(9) 0.85586(9) 0.0451(3) Uani 1 1 d . . . . .
P1 P 0.43284(17) 0.67698(9) 0.75918(9) 0.0324(3) Uani 1 1 d . . . . .
N10 N 0.7455(5) 0.6599(3) 0.7769(3) 0.0360(10) Uani 1 1 d . . . . .
N30 N 0.6222(5) 0.5319(3) 0.7400(3) 0.0380(10) Uani 1 1 d . . . . .
N20 N 0.6509(5) 0.6427(3) 0.6407(3) 0.0373(10) Uani 1 1 d . . . . .
N11 N 0.7194(6) 0.6761(4) 0.8581(3) 0.0414(11) Uani 1 1 d . . . . .
N21 N 0.6395(6) 0.7241(4) 0.6153(3) 0.0425(11) Uani 1 1 d . . . . .
N31 N 0.5133(6) 0.4836(4) 0.7016(4) 0.0499(13) Uani 1 1 d . . . . .
C100 C 0.3098(7) 0.6814(3) 0.6678(3) 0.0337(11) Uani 1 1 d . . . . .
C30 C 0.7137(8) 0.4839(4) 0.7913(4) 0.0455(14) Uani 1 1 d . . . . .
H30 H 0.794400 0.503596 0.824203 0.055 Uiso 1 1 calc R . . . .
C200 C 0.3497(6) 0.6020(4) 0.8317(3) 0.0352(11) Uani 1 1 d . . . . .
C101 C 0.2824(7) 0.6127(4) 0.6127(4) 0.0432(13) Uani 1 1 d . . . . .
H101 H 0.333368 0.560944 0.620596 0.052 Uiso 1 1 calc R . . . .
C105 C 0.2320(7) 0.7575(4) 0.6554(4) 0.0388(12) Uani 1 1 d . . . . .
H105 H 0.248809 0.803317 0.691319 0.047 Uiso 1 1 calc R . . . .
C205 C 0.3908(7) 0.6087(4) 0.9163(4) 0.0427(13) Uani 1 1 d . . . . .
H205 H 0.461687 0.649549 0.933498 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6234(6) 0.6238(4) 0.7269(3) 0.0355(11) Uani 1 1 d . . . . .
C10 C 0.8955(6) 0.6671(4) 0.7575(4) 0.0383(12) Uani 1 1 d . . . . .
H10 H 0.939211 0.657399 0.705961 0.046 Uiso 1 1 calc R . . . .
C12 C 0.8556(7) 0.6964(4) 0.8887(4) 0.0438(14) Uani 1 1 d . . . . .
H12 H 0.873705 0.712066 0.943773 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6632(9) 0.4017(4) 0.7846(5) 0.0555(17) Uani 1 1 d . . . . .
H31 H 0.702450 0.353673 0.811568 0.067 Uiso 1 1 calc R . . . .
C204 C 0.3263(8) 0.5547(5) 0.9734(4) 0.0512(15) Uani 1 1 d . . . . .
H204 H 0.356330 0.558662 1.028967 0.061 Uiso 1 1 calc R . . . .
C201 C 0.2416(7) 0.5408(4) 0.8083(4) 0.0419(13) Uani 1 1 d . . . . .
H201 H 0.213527 0.534819 0.752673 0.050 Uiso 1 1 calc R . . . .
C102 C 0.1810(8) 0.6216(4) 0.5474(4) 0.0466(14) Uani 1 1 d . . . . .
H102 H 0.164471 0.576360 0.510776 0.056 Uiso 1 1 calc R . . . .
C11 C 0.9687(7) 0.6916(4) 0.8289(5) 0.0474(16) Uani 1 1 d . . . . .
H11 H 1.072244 0.702703 0.836195 0.057 Uiso 1 1 calc R . . . .
C103 C 0.1031(8) 0.6986(4) 0.5362(4) 0.0466(15) Uani 1 1 d . . . . .
H103 H 0.033443 0.704396 0.492467 0.056 Uiso 1 1 calc R . . . .
C22 C 0.6687(7) 0.7218(5) 0.5354(4) 0.0480(15) Uani 1 1 d . . . . .
H22 H 0.670169 0.769845 0.501250 0.058 Uiso 1 1 calc R . . . .
C104 C 0.1287(7) 0.7658(4) 0.5895(4) 0.0455(14) Uani 1 1 d . . . . .
H104 H 0.076856 0.817242 0.581476 0.055 Uiso 1 1 calc R . . . .
C202 C 0.1759(8) 0.4886(4) 0.8679(5) 0.0502(15) Uani 1 1 d . . . . .
H202 H 0.102307 0.448744 0.851950 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6860(8) 0.5878(5) 0.5768(4) 0.0503(15) Uani 1 1 d . . . . .
H20 H 0.699322 0.528769 0.579755 0.060 Uiso 1 1 calc R . . . .
C203 C 0.2187(8) 0.4954(5) 0.9505(4) 0.0528(16) Uani 1 1 d . . . . .
H203 H 0.174969 0.459973 0.990094 0.063 Uiso 1 1 calc R . . . .
C21 C 0.6970(9) 0.6387(6) 0.5079(5) 0.063(2) Uani 1 1 d . . . . .
H21 H 0.718898 0.621456 0.454014 0.076 Uiso 1 1 calc R . . . .
C32 C 0.5409(9) 0.4048(4) 0.7292(5) 0.0537(16) Uani 1 1 d . . . . .
H32 H 0.484516 0.357001 0.713085 0.064 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
Au1 Cl1 2.2766(15) . ?
Au1 P1 2.2338(15) . ?
P1 C100 1.813(6) . ?
P1 C200 1.813(6) . ?
P1 C1 1.942(6) . ?
N10 N11 1.353(7) . ?
N10 C1 1.445(7) . ?
N10 C10 1.360(7) . ?
N30 N31 1.358(7) . ?
N30 C30 1.366(8) . ?
N30 C1 1.450(7) . ?
N20 N21 1.337(8) . ?
N20 C1 1.441(7) . ?
N20 C20 1.377(8) . ?
N11 C12 1.324(8) . ?
N21 C22 1.316(8) . ?
N31 C32 1.328(9) . ?
C100 C101 1.410(8) . ?
C100 C105 1.382(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(10) . ?
C200 C205 1.407(8) . ?
C200 C201 1.394(8) . ?
C101 H101 0.9300 . ?
C101 C102 1.374(9) . ?
C105 H105 0.9300 . ?
C105 C104 1.392(8) . ?
C205 H205 0.9300 . ?
C205 C204 1.374(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.392(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(11) . ?
C204 H204 0.9300 . ?
C204 C203 1.369(10) . ?
C201 H201 0.9300 . ?
C201 C202 1.388(9) . ?
C102 H102 0.9300 . ?
C102 C103 1.392(9) . ?
C11 H11 0.9300 . ?
C103 H103 0.9300 . ?
C103 C104 1.372(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(12) . ?
C104 H104 0.9300 . ?
C202 H202 0.9300 . ?
C202 C203 1.380(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(10) . ?
C203 H203 0.9300 . ?
C21 H21 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 176.46(5) . . ?
C100 P1 Au1 109.91(18) . . ?
C100 P1 C1 107.7(2) . . ?
C200 P1 Au1 114.93(19) . . ?
C200 P1 C100 107.9(3) . . ?
C200 P1 C1 104.5(2) . . ?
C1 P1 Au1 111.54(18) . . ?
N11 N10 C1 118.6(5) . . ?
N11 N10 C10 112.5(5) . . ?
C10 N10 C1 128.0(5) . . ?
N31 N30 C30 112.0(5) . . ?
N31 N30 C1 119.3(5) . . ?
C30 N30 C1 128.6(5) . . ?
N21 N20 C1 118.4(4) . . ?
N21 N20 C20 112.3(5) . . ?
C20 N20 C1 129.3(5) . . ?
C12 N11 N10 104.0(5) . . ?
C22 N21 N20 104.9(5) . . ?
C32 N31 N30 103.7(5) . . ?
C101 C100 P1 125.1(4) . . ?
C105 C100 P1 115.9(4) . . ?
C105 C100 C101 118.9(5) . . ?
N30 C30 H30 126.8 . . ?
C31 C30 N30 106.3(6) . . ?
C31 C30 H30 126.8 . . ?
C205 C200 P1 118.4(4) . . ?
C201 C200 P1 123.1(4) . . ?
C201 C200 C205 118.5(5) . . ?
C100 C101 H101 119.8 . . ?
C102 C101 C100 120.4(6) . . ?
C102 C101 H101 119.8 . . ?
C100 C105 H105 119.8 . . ?
C100 C105 C104 120.3(5) . . ?
C104 C105 H105 119.8 . . ?
C200 C205 H205 120.0 . . ?
C204 C205 C200 120.0(6) . . ?
C204 C205 H205 120.0 . . ?
N10 C1 P1 108.5(4) . . ?
N10 C1 N30 108.1(4) . . ?
N30 C1 P1 112.1(4) . . ?
N20 C1 P1 109.0(4) . . ?
N20 C1 N10 108.9(5) . . ?
N20 C1 N30 110.1(4) . . ?
N10 C10 H10 127.0 . . ?
N10 C10 C11 105.9(5) . . ?
C11 C10 H10 127.0 . . ?
N11 C12 H12 124.0 . . ?
N11 C12 C11 112.1(6) . . ?
C11 C12 H12 124.0 . . ?
C30 C31 H31 127.3 . . ?
C30 C31 C32 105.4(6) . . ?
C32 C31 H31 127.3 . . ?
C205 C204 H204 119.3 . . ?
C203 C204 C205 121.5(6) . . ?
C203 C204 H204 119.3 . . ?
C200 C201 H201 119.9 . . ?
C202 C201 C200 120.1(6) . . ?
C202 C201 H201 119.9 . . ?
C101 C102 H102 120.1 . . ?
C101 C102 C103 119.9(6) . . ?
C103 C102 H102 120.1 . . ?
C10 C11 C12 105.5(6) . . ?
C10 C11 H11 127.3 . . ?
C12 C11 H11 127.3 . . ?
C102 C103 H103 119.9 . . ?
C104 C103 C102 120.2(6) . . ?
C104 C103 H103 119.9 . . ?
N21 C22 H22 124.0 . . ?
N21 C22 C21 112.0(6) . . ?
C21 C22 H22 124.0 . . ?
C105 C104 H104 119.9 . . ?
C103 C104 C105 120.3(6) . . ?
C103 C104 H104 119.9 . . ?
C201 C202 H202 119.7 . . ?
C203 C202 C201 120.7(6) . . ?
C203 C202 H202 119.7 . . ?
N20 C20 H20 127.4 . . ?
C21 C20 N20 105.3(6) . . ?
C21 C20 H20 127.4 . . ?
C204 C203 C202 119.3(6) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 H203 120.4 . . ?
C22 C21 H21 127.2 . . ?
C20 C21 C22 105.5(6) . . ?
C20 C21 H21 127.2 . . ?
N31 C32 C31 112.5(6) . . ?
N31 C32 H32 123.7 . . ?
C31 C32 H32 123.7 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id LS3
_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_sh
_database_code_depnum_ccdc_archive 'CCDC 1916046'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H27 N6 P'
_chemical_formula_sum            'C18 H27 N6 P'
_chemical_formula_weight         358.42
_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                   8.1293(16)
_cell_length_b                   8.6311(17)
_cell_length_c                   15.582(3)
_cell_angle_alpha                77.76(3)
_cell_angle_beta                 86.99(3)
_cell_angle_gamma                66.40(3)
_cell_volume                     978.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17674
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.266
_diffrn_reflns_theta_min         2.633
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4407
_reflns_number_total             5275
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.049
_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)+(0.0594P)²+0.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C200(H20A,H20B), C201(H20C,H20D), C100(H10A,H10B), C202(H20E,H20F), C101(H10C,
 H10D), C102(H10H,H10I)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C20(H20), C11(H11), C21(H21), C12(H12), C22(H22),
 C32(H32), C31(H31)
2.c Idealised Me refined as rotating group:
 C203(H20G,H20H,H20I), C103(H10E,H10F,H10G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.29369(4) 0.36316(4) 0.23463(2) 0.03974(10) Uani 1 1 d . . . . .
N10 N 0.30059(13) 0.36737(13) 0.41048(7) 0.0373(2) Uani 1 1 d . . . . .
N20 N 0.27766(13) 0.62632(13) 0.31731(7) 0.0391(2) Uani 1 1 d . . . . .
N30 N 0.55582(13) 0.38854(14) 0.33983(8) 0.0413(2) Uani 1 1 d . . . . .
N21 N 0.10033(14) 0.70586(14) 0.29389(8) 0.0449(2) Uani 1 1 d . . . . .
C1 C 0.36256(14) 0.43961(15) 0.32879(8) 0.0366(2) Uani 1 1 d . . . . .
C200 C 0.49720(17) 0.16383(19) 0.23487(9) 0.0463(3) Uani 1 1 d . . . . .
H20A H 0.600890 0.193261 0.224463 0.056 Uiso 1 1 calc R . . . .
H20B H 0.514881 0.087552 0.292216 0.056 Uiso 1 1 calc R . . . .
N11 N 0.31448(17) 0.20207(14) 0.42592(8) 0.0495(3) Uani 1 1 d . . . . .
C10 C 0.24441(17) 0.43975(18) 0.48119(9) 0.0440(3) Uani 1 1 d . . . . .
H10 H 0.225636 0.551681 0.484939 0.053 Uiso 1 1 calc R . . . .
N31 N 0.64685(15) 0.44240(18) 0.27339(10) 0.0567(3) Uani 1 1 d . . . . .
C201 C 0.48376(19) 0.06947(19) 0.16498(9) 0.0470(3) Uani 1 1 d . . . . .
H20C H 0.375148 0.047777 0.172874 0.056 Uiso 1 1 calc R . . . .
H20D H 0.474489 0.143019 0.107400 0.056 Uiso 1 1 calc R . . . .
C30 C 0.66415(17) 0.28164(18) 0.40940(10) 0.0493(3) Uani 1 1 d . . . . .
H30 H 0.629996 0.229450 0.461701 0.059 Uiso 1 1 calc R . . . .
C20 C 0.34380(17) 0.73552(17) 0.33854(10) 0.0453(3) Uani 1 1 d . . . . .
H20 H 0.460986 0.707784 0.357034 0.054 Uiso 1 1 calc R . . . .
C100 C 0.32795(19) 0.5126(2) 0.13895(10) 0.0548(4) Uani 1 1 d . . . . .
H10A H 0.338773 0.607381 0.158817 0.066 Uiso 1 1 calc R . . . .
H10B H 0.439995 0.452078 0.112660 0.066 Uiso 1 1 calc R . . . .
C11 C 0.22046(18) 0.31833(19) 0.54583(9) 0.0482(3) Uani 1 1 d . . . . .
H11 H 0.182456 0.328794 0.602458 0.058 Uiso 1 1 calc R . . . .
C21 C 0.20429(19) 0.89427(18) 0.32738(10) 0.0502(3) Uani 1 1 d . . . . .
H21 H 0.206232 0.996826 0.336120 0.060 Uiso 1 1 calc R . . . .
C12 C 0.2656(2) 0.17504(19) 0.50824(10) 0.0523(3) Uani 1 1 d . . . . .
H12 H 0.261809 0.070981 0.537813 0.063 Uiso 1 1 calc R . . . .
C22 C 0.05814(18) 0.86825(17) 0.29994(10) 0.0491(3) Uani 1 1 d . . . . .
H22 H -0.056224 0.955298 0.287310 0.059 Uiso 1 1 calc R . . . .
C202 C 0.6439(2) -0.1007(2) 0.16857(11) 0.0551(3) Uani 1 1 d . . . . .
H20E H 0.751961 -0.078261 0.159802 0.066 Uiso 1 1 calc R . . . .
H20F H 0.654295 -0.172801 0.226678 0.066 Uiso 1 1 calc R . . . .
C32 C 0.81716(18) 0.3666(2) 0.30436(14) 0.0638(5) Uani 1 1 d . . . . .
H32 H 0.912992 0.380412 0.273365 0.077 Uiso 1 1 calc R . . . .
C31 C 0.83426(18) 0.2660(2) 0.38712(13) 0.0643(5) Uani 1 1 d . . . . .
H31 H 0.939621 0.200705 0.421008 0.077 Uiso 1 1 calc R . . . .
C101 C 0.1807(3) 0.5841(3) 0.07108(12) 0.0709(5) Uani 1 1 d . . . . .
H10C H 0.068525 0.638495 0.098844 0.085 Uiso 1 1 calc R . . . .
H10D H 0.173852 0.488508 0.050254 0.085 Uiso 1 1 calc R . . . .
C203 C 0.6326(3) -0.1990(2) 0.10094(13) 0.0699(5) Uani 1 1 d . . . . .
H20G H 0.636539 -0.134553 0.043086 0.105 Uiso 1 1 calc GR . . . .
H20H H 0.522108 -0.215240 0.106530 0.105 Uiso 1 1 calc GR . . . .
H20I H 0.732076 -0.309607 0.110286 0.105 Uiso 1 1 calc GR . . . .
C103 C 0.0487(4) 0.7845(4) -0.07379(17) 0.1199(11) Uani 1 1 d . . . . .
H10E H 0.067857 0.870708 -0.118307 0.180 Uiso 1 1 calc GR . . . .
H10F H -0.063875 0.836115 -0.047097 0.180 Uiso 1 1 calc GR . . . .
H10G H 0.046725 0.693978 -0.099900 0.180 Uiso 1 1 calc GR . . . .
C102 C 0.1949(3) 0.7120(3) -0.00654(12) 0.0705(5) Uani 1 1 d . . . . .
H10H H 0.202887 0.806933 0.014409 0.085 Uiso 1 1 calc R . . . .
H10I H 0.306705 0.657133 -0.034487 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
P1 C1 1.9221(13) . ?
P1 C200 1.8483(16) . ?
P1 C100 1.8418(16) . ?
N10 C1 1.4527(16) . ?
N10 N11 1.3544(15) . ?
N10 C10 1.3504(17) . ?
N20 N21 1.3563(15) . ?
N20 C1 1.4511(16) . ?
N20 C20 1.3577(17) . ?
N30 C1 1.4608(14) . ?
N30 N31 1.3513(17) . ?
N30 C30 1.3519(19) . ?
N21 C22 1.3262(18) . ?
C200 C201 1.5235(19) . ?
N11 C12 1.323(2) . ?
C10 C11 1.359(2) . ?
N31 C32 1.338(2) . ?
C201 C202 1.516(2) . ?
C30 C31 1.368(2) . ?
C20 C21 1.3673(19) . ?
C100 C101 1.482(2) . ?
C11 C12 1.389(2) . ?
C21 C22 1.397(2) . ?
C202 C203 1.513(2) . ?
C32 C31 1.372(3) . ?
C101 C102 1.488(2) . ?
C103 C102 1.470(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C200 P1 C1 99.06(6) . . ?
C100 P1 C1 100.54(7) . . ?
C100 P1 C200 101.63(8) . . ?
N11 N10 C1 119.97(10) . . ?
C10 N10 C1 127.50(11) . . ?
C10 N10 N11 112.15(11) . . ?
N21 N20 C1 117.97(10) . . ?
N21 N20 C20 112.51(11) . . ?
C20 N20 C1 128.83(11) . . ?
N31 N30 C1 119.64(11) . . ?
N31 N30 C30 112.71(12) . . ?
C30 N30 C1 127.55(12) . . ?
C22 N21 N20 103.63(11) . . ?
N10 C1 P1 108.46(8) . . ?
N10 C1 N30 107.61(10) . . ?
N20 C1 P1 111.26(9) . . ?
N20 C1 N10 107.12(10) . . ?
N20 C1 N30 107.45(10) . . ?
N30 C1 P1 114.64(9) . . ?
C201 C200 P1 111.99(10) . . ?
C12 N11 N10 103.41(12) . . ?
N10 C10 C11 107.11(12) . . ?
C32 N31 N30 103.41(14) . . ?
C202 C201 C200 112.61(12) . . ?
N30 C30 C31 105.93(16) . . ?
N20 C20 C21 106.52(12) . . ?
C101 C100 P1 113.39(11) . . ?
C10 C11 C12 104.38(13) . . ?
C20 C21 C22 104.70(13) . . ?
N11 C12 C11 112.94(13) . . ?
N21 C22 C21 112.63(12) . . ?
C203 C202 C201 113.80(14) . . ?
N31 C32 C31 112.25(15) . . ?
C30 C31 C32 105.70(14) . . ?
C100 C101 C102 116.52(15) . . ?
C103 C102 C101 116.85(18) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id SH045
_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_hw_c
_database_code_depnum_ccdc_archive 'CCDC 1916050'
loop_
_audit_author_name
_audit_author_address
'Hanna Wagner'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-06-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H23 Cl N6 O P Rh'
_chemical_formula_sum            'C17 H23 Cl N6 O P Rh'
_chemical_formula_weight         496.74
_chemical_absolute_configuration ?
_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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.6320(17)
_cell_length_b                   12.927(3)
_cell_length_c                   10.003(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.42(3)
_cell_angle_gamma                90
_cell_volume                     1016.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20768
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.617
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.6291
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'Stoe & Cie, X-RED, version 1.28b: Program for data reduction and absorptioncorrection, Stoe &CieGmbH, Darmatadt, Germany, 2005.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             504
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19391
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                5332
_reflns_number_total             5438
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.544
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 2376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.042(14)
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.073
_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)+(0.0262P)²+0.8475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0687
_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 Ternary CH refined with riding coordinates:
 C200(H200), C100(H100)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C11(H11), C30(H30), C21(H21), C31(H31), C12(H12),
 C32(H32), C22(H22)
2.c Idealised Me refined as rotating group:
 C202(H20A,H20B,H20C), C201(H20D,H20E,H20F), C102(H10A,H10B,H10C), C101(H10D,
 H10E,H10F)
;
_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 0.26451(3) 0.46490(3) 0.08222(3) 0.02813(10) Uani 1 1 d . . . . .
P1 P 0.17651(12) 0.57047(8) 0.21133(11) 0.0278(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40337(16) 0.35140(9) -0.01722(12) 0.0439(3) Uani 1 1 d . . . . .
N20 N 0.3080(4) 0.5490(2) 0.5325(3) 0.0267(6) Uani 1 1 d . . . . .
N21 N 0.3673(5) 0.6482(3) 0.5579(4) 0.0333(7) Uani 1 1 d . . . . .
N10 N 0.4606(3) 0.4789(3) 0.4075(3) 0.0258(6) Uani 1 1 d . . . . .
N11 N 0.4769(3) 0.4573(4) 0.2811(3) 0.0273(6) Uani 1 1 d . . . . .
O1 O -0.0348(5) 0.4834(4) -0.1999(4) 0.0650(12) Uani 1 1 d . . . . .
C1 C 0.2898(5) 0.4988(3) 0.3986(4) 0.0249(7) Uani 1 1 d . . . . .
N30 N 0.2101(4) 0.3983(3) 0.3906(4) 0.0280(6) Uani 1 1 d . . . . .
C20 C 0.3105(5) 0.5044(3) 0.6564(4) 0.0330(8) Uani 1 1 d . . . . .
H20 H 0.278147 0.435454 0.665736 0.040 Uiso 1 1 calc R . . . .
N31 N 0.0533(5) 0.3928(3) 0.3905(6) 0.0451(10) Uani 1 1 d . . . . .
C10 C 0.6125(4) 0.4741(4) 0.5251(4) 0.0314(7) Uani 1 1 d . . . . .
H10 H 0.632693 0.485145 0.624808 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7314(5) 0.4503(4) 0.4725(4) 0.0371(10) Uani 1 1 d . . . . .
H11 H 0.850376 0.442153 0.527784 0.044 Uiso 1 1 calc R . . . .
C2 C 0.0794(6) 0.4770(5) -0.0894(4) 0.0410(10) Uani 1 1 d . . . . .
C202 C 0.4570(6) 0.7027(4) 0.2679(6) 0.0417(10) Uani 1 1 d . . . . .
H20A H 0.516441 0.668442 0.362957 0.063 Uiso 1 1 calc GR . . . .
H20B H 0.497172 0.774205 0.274319 0.063 Uiso 1 1 calc GR . . . .
H20C H 0.480201 0.665601 0.192638 0.063 Uiso 1 1 calc GR . . . .
C200 C 0.2666(6) 0.7024(3) 0.2270(5) 0.0352(8) Uani 1 1 d . . . . .
H200 H 0.243992 0.741642 0.303219 0.042 Uiso 1 1 calc R . . . .
C100 C -0.0443(6) 0.5853(5) 0.1930(6) 0.0484(12) Uani 1 1 d . . . . .
H100 H -0.068159 0.518590 0.231520 0.058 Uiso 1 1 calc R . . . .
C30 C 0.2663(6) 0.3040(3) 0.3739(6) 0.0400(10) Uani 1 1 d . . . . .
H30 H 0.372310 0.288753 0.370632 0.048 Uiso 1 1 calc R . . . .
C21 C 0.3682(6) 0.5770(4) 0.7647(5) 0.0382(9) Uani 1 1 d . . . . .
H21 H 0.382568 0.569973 0.863657 0.046 Uiso 1 1 calc R . . . .
C31 C 0.1437(7) 0.2351(4) 0.3627(6) 0.0477(11) Uani 1 1 d . . . . .
H31 H 0.145664 0.162301 0.350405 0.057 Uiso 1 1 calc R . . . .
C12 C 0.6417(5) 0.4405(3) 0.3208(4) 0.0324(9) Uani 1 1 d . . . . .
H12 H 0.691768 0.423957 0.254926 0.039 Uiso 1 1 calc R . . . .
C32 C 0.0156(6) 0.2930(4) 0.3731(6) 0.0455(11) Uani 1 1 d . . . . .
H32 H -0.088190 0.264748 0.368249 0.055 Uiso 1 1 calc R . . . .
C201 C 0.1724(8) 0.7554(4) 0.0776(6) 0.0552(13) Uani 1 1 d . . . . .
H20D H 0.185205 0.713974 0.000740 0.083 Uiso 1 1 calc GR . . . .
H20E H 0.220392 0.824426 0.080053 0.083 Uiso 1 1 calc GR . . . .
H20F H 0.051356 0.761595 0.056652 0.083 Uiso 1 1 calc GR . . . .
C102 C -0.0642(7) 0.6659(6) 0.2934(7) 0.0668(19) Uani 1 1 d . . . . .
H10A H 0.019934 0.653703 0.393993 0.100 Uiso 1 1 calc GR . . . .
H10B H -0.178966 0.661623 0.290352 0.100 Uiso 1 1 calc GR . . . .
H10C H -0.046537 0.734753 0.261204 0.100 Uiso 1 1 calc GR . . . .
C101 C -0.1765(7) 0.5901(6) 0.0397(8) 0.073(2) Uani 1 1 d . . . . .
H10D H -0.157133 0.651191 -0.009393 0.110 Uiso 1 1 calc GR . . . .
H10E H -0.289295 0.594708 0.040836 0.110 Uiso 1 1 calc GR . . . .
H10F H -0.170294 0.527654 -0.013367 0.110 Uiso 1 1 calc GR . . . .
C22 C 0.4016(6) 0.6640(3) 0.6984(5) 0.0350(8) Uani 1 1 d . . . . .
H22 H 0.444099 0.727324 0.748132 0.042 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 P1 2.2179(11) . ?
Rh1 Cl1 2.3590(12) . ?
Rh1 N11 2.077(3) . ?
Rh1 C2 1.804(4) . ?
P1 C1 1.951(4) . ?
P1 C200 1.854(4) . ?
P1 C100 1.848(4) . ?
N20 N21 1.364(5) . ?
N20 C1 1.438(5) . ?
N20 C20 1.359(5) . ?
N21 C22 1.326(5) . ?
N10 N11 1.357(4) . ?
N10 C1 1.462(4) . ?
N10 C10 1.354(4) . ?
N11 C12 1.327(5) . ?
O1 C2 1.140(5) . ?
C1 N30 1.457(5) . ?
N30 N31 1.355(5) . ?
N30 C30 1.347(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(6) . ?
N31 C32 1.324(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(6) . ?
C202 H20A 0.9800 . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C202 C200 1.521(6) . ?
C200 H200 1.0000 . ?
C200 C201 1.536(7) . ?
C100 H100 1.0000 . ?
C100 C102 1.505(8) . ?
C100 C101 1.487(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.352(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(7) . ?
C12 H12 0.9500 . ?
C32 H32 0.9500 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C22 H22 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
P1 Rh1 Cl1 169.85(4) . . ?
N11 Rh1 P1 81.41(11) . . ?
N11 Rh1 Cl1 88.46(11) . . ?
C2 Rh1 P1 96.84(18) . . ?
C2 Rh1 Cl1 93.27(18) . . ?
C2 Rh1 N11 177.7(3) . . ?
C1 P1 Rh1 96.33(11) . . ?
C200 P1 Rh1 112.49(14) . . ?
C200 P1 C1 109.23(18) . . ?
C100 P1 Rh1 126.41(19) . . ?
C100 P1 C1 103.4(2) . . ?
C100 P1 C200 107.0(2) . . ?
N21 N20 C1 119.1(3) . . ?
C20 N20 N21 111.4(3) . . ?
C20 N20 C1 127.7(3) . . ?
C22 N21 N20 104.1(3) . . ?
N11 N10 C1 118.0(3) . . ?
C10 N10 N11 111.3(3) . . ?
C10 N10 C1 130.6(3) . . ?
N10 N11 Rh1 119.4(2) . . ?
C12 N11 Rh1 135.0(3) . . ?
C12 N11 N10 105.4(3) . . ?
N20 C1 P1 119.9(3) . . ?
N20 C1 N10 107.7(3) . . ?
N20 C1 N30 108.7(3) . . ?
N10 C1 P1 103.6(2) . . ?
N30 C1 P1 109.5(3) . . ?
N30 C1 N10 106.7(3) . . ?
N31 N30 C1 119.7(3) . . ?
C30 N30 C1 128.9(3) . . ?
C30 N30 N31 111.3(4) . . ?
N20 C20 H20 126.4 . . ?
N20 C20 C21 107.2(4) . . ?
C21 C20 H20 126.4 . . ?
C32 N31 N30 104.0(4) . . ?
N10 C10 H10 126.7 . . ?
N10 C10 C11 106.7(3) . . ?
C11 C10 H10 126.7 . . ?
C10 C11 H11 127.1 . . ?
C10 C11 C12 105.8(3) . . ?
C12 C11 H11 127.1 . . ?
O1 C2 Rh1 178.0(5) . . ?
H20A C202 H20B 109.5 . . ?
H20A C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C200 C202 H20A 109.5 . . ?
C200 C202 H20B 109.5 . . ?
C200 C202 H20C 109.5 . . ?
P1 C200 H200 108.9 . . ?
C202 C200 P1 113.2(3) . . ?
C202 C200 H200 108.9 . . ?
C202 C200 C201 109.8(4) . . ?
C201 C200 P1 107.0(3) . . ?
C201 C200 H200 108.9 . . ?
P1 C100 H100 103.9 . . ?
C102 C100 P1 113.8(4) . . ?
C102 C100 H100 103.9 . . ?
C101 C100 P1 115.3(4) . . ?
C101 C100 H100 103.9 . . ?
C101 C100 C102 114.1(5) . . ?
N30 C30 H30 126.4 . . ?
N30 C30 C31 107.3(4) . . ?
C31 C30 H30 126.4 . . ?
C20 C21 H21 127.6 . . ?
C20 C21 C22 104.9(4) . . ?
C22 C21 H21 127.6 . . ?
C30 C31 H31 127.4 . . ?
C30 C31 C32 105.1(4) . . ?
C32 C31 H31 127.4 . . ?
N11 C12 C11 110.8(3) . . ?
N11 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
N31 C32 C31 112.3(4) . . ?
N31 C32 H32 123.9 . . ?
C31 C32 H32 123.9 . . ?
C200 C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
C200 C201 H20F 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C100 C102 H10A 109.5 . . ?
C100 C102 H10B 109.5 . . ?
C100 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N21 C22 C21 112.4(4) . . ?
N21 C22 H22 123.8 . . ?
C21 C22 H22 123.8 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id SH224
_olex2_submission_special_instructions 'No special instructions were received'
