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

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

data_tj-10
_database_code_depnum_ccdc_archive 'CCDC 2013740'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-13
_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         'C43 H37 N O2 P2 Rh, 2(C H2 Cl2), N O3'
_chemical_formula_sum            'C45 H41 Cl4 N2 O5 P2 Rh'
_chemical_formula_weight         996.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         C45H41Cl4N2O5P2Rh
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   10.32280(9)
_cell_length_b                   18.37790(15)
_cell_length_c                   23.0249(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4368.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11409
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0220
_cell_measurement_theta_min      3.8220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.498
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -15 0.0604
7 1 -1 0.0508
-3 9 7 0.0073
-3 -11 -2 0.0343
7 0 1 0.0492
-5 -3 -8 0.0517
1 2 14 0.0584

_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.0254 -14.9956 -0.1850 -0.9821 -0.0794
6.9973 1.0039 -1.0065 -0.5055 -0.0471 0.9186
-2.9976 8.9754 7.0087 0.9476 0.2930 0.0618
-3.2002 -10.9849 -1.8051 -0.5236 0.0498 -0.9023
6.9972 0.0018 0.9921 -0.5497 0.1006 0.8845
-4.9984 -2.9852 -7.9947 0.0960 -0.4988 -0.8042
1.0000 1.9743 13.9965 0.2302 0.8883 0.2889

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21772
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.180
_diffrn_reflns_theta_min         3.840
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  33.00   1.00    1.29    --  -36.45  38.00  90.00   88
  2  ω   -106.00 -18.00   1.00    1.29    --  -36.45 -38.00  90.00   88
  3  ω     23.00  90.00   1.00    1.29    --   36.45-125.00-180.00   67
  4  ω      1.00  75.00   1.00    1.29    --   36.45 -99.00 -60.00   74
  5  ω     23.00  90.00   1.00    1.29    --   36.45-125.00  30.00   67
  6  ω     39.00 115.00   1.00    4.00    --  108.65-111.00   0.00   76
  7  ω     39.00 115.00   1.00    4.00    --  108.65-111.00  30.00   76
  8  ω     87.00 178.00   1.00    4.00    --  108.65  30.00 120.00   91
  9  ω     39.00 130.00   1.00    4.00    --  108.65 -30.00 120.00   91
 10  ω     91.00 176.00   1.00    4.00    --  108.65  61.00  90.00   85
 11  ω     39.00 109.00   1.00    4.00    --  108.65 -94.00-150.00   70
 12  ω   -104.00 -20.00   1.00    1.29    --  -36.45 -57.00 -60.00   84
 13  ω   -104.00 -10.00   1.00    1.29    --  -36.45 -77.00-150.00   94
 14  ω   -106.00 -18.00   1.00    1.29    --  -36.45 -38.00   0.00   88
 15  ω    -31.00  18.00   1.00    1.29    --   36.45 -77.00-180.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0803484000
_diffrn_orient_matrix_UB_12      0.0690234000
_diffrn_orient_matrix_UB_13      0.0124529000
_diffrn_orient_matrix_UB_21      0.0050956000
_diffrn_orient_matrix_UB_22      -0.0167749000
_diffrn_orient_matrix_UB_23      0.0654661000
_diffrn_orient_matrix_UB_31      0.1256379000
_diffrn_orient_matrix_UB_32      0.0446560000
_diffrn_orient_matrix_UB_33      0.0053694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4083
_reflns_number_total             4374
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.138
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+11.9576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0849
_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 O(H) groups
2. Others
 Fixed Sof: H7A(0.5) H7B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25)
3.c Idealised tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_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 0.49422(3) 0.47577(2) 0.250000 0.01390(9) Uani 1 2 d S T P . .
P1 P 0.49883(6) 0.47598(3) 0.35111(3) 0.01219(14) Uani 1 1 d . . . . .
O1 O 0.7141(3) 0.57895(17) 0.250000 0.0282(7) Uani 1 2 d S T P . .
O2 O 0.2620(4) 0.5188(2) 0.250000 0.0634(14) Uani 1 2 d S T P . .
H2 H 0.222292 0.557421 0.250000 0.095 Uiso 1 2 calc RS T P . .
N1 N 0.3631(4) 0.3866(2) 0.250000 0.0264(8) Uani 1 2 d S T P . .
C1 C 0.6287(4) 0.5381(2) 0.250000 0.0195(8) Uani 1 2 d S T P . .
C2 C 0.4228(5) 0.3182(3) 0.250000 0.0316(11) Uani 1 2 d S T P . .
H2A H 0.512775 0.315517 0.250000 0.038 Uiso 1 2 calc RS T P . .
C3 C 0.3538(6) 0.2563(3) 0.250000 0.0377(12) Uani 1 2 d S T P . .
H3 H 0.395188 0.211375 0.250000 0.045 Uiso 1 2 calc RS T P . .
C4 C 0.2174(6) 0.2605(3) 0.250000 0.0411(13) Uani 1 2 d S T P . .
H4 H 0.167825 0.218289 0.250000 0.049 Uiso 1 2 calc RS T P . .
C5 C 0.1597(5) 0.3260(3) 0.250000 0.0301(10) Uani 1 2 d S T P . .
H5 H 0.069783 0.329514 0.250000 0.036 Uiso 1 2 calc RS T P . .
C6 C 0.2371(5) 0.3900(3) 0.250000 0.0311(10) Uani 1 2 d S T P . .
C7 C 0.1755(5) 0.4620(3) 0.250000 0.0352(11) Uani 1 2 d S T P . .
H7A H 0.120554 0.466058 0.215988 0.042 Uiso 0.5 1 calc R . . . .
H7B H 0.120554 0.466058 0.284012 0.042 Uiso 0.5 1 calc R . . . .
C8 C 0.5333(2) 0.56601(14) 0.38030(11) 0.0132(5) Uani 1 1 d . . . . .
C9 C 0.6190(3) 0.57884(14) 0.42578(12) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.665815 0.540526 0.441792 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6348(3) 0.64934(15) 0.44738(12) 0.0195(6) Uani 1 1 d . . . . .
H10 H 0.692960 0.657972 0.477463 0.023 Uiso 1 1 calc R . . . .
C11 C 0.5643(3) 0.70636(15) 0.42415(13) 0.0213(6) Uani 1 1 d . . . . .
H11 H 0.573376 0.752965 0.439345 0.026 Uiso 1 1 calc R . . . .
C12 C 0.4799(3) 0.69415(15) 0.37819(13) 0.0222(6) Uani 1 1 d . . . . .
H12 H 0.433091 0.732600 0.362384 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4655(3) 0.62456(15) 0.35593(12) 0.0193(6) Uani 1 1 d . . . . .
H13 H 0.410395 0.616665 0.324584 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3483(3) 0.45111(14) 0.38843(11) 0.0141(5) Uani 1 1 d . . . . .
C15 C 0.2767(3) 0.50055(15) 0.42107(12) 0.0191(6) Uani 1 1 d . . . . .
H15 H 0.304705 0.548472 0.424386 0.023 Uiso 1 1 calc R . . . .
C16 C 0.1636(3) 0.47862(17) 0.44874(14) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.117440 0.511770 0.471180 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1191(3) 0.40838(17) 0.44327(13) 0.0254(6) Uani 1 1 d . . . . .
H17 H 0.042409 0.394440 0.461275 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1891(3) 0.35843(16) 0.41083(13) 0.0227(6) Uani 1 1 d . . . . .
H18 H 0.159267 0.310929 0.406982 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3039(3) 0.37941(15) 0.38405(12) 0.0176(5) Uani 1 1 d . . . . .
H19 H 0.351599 0.345472 0.363054 0.021 Uiso 1 1 calc R . . . .
C20 C 0.6148(2) 0.41376(13) 0.38422(11) 0.0132(5) Uani 1 1 d . . . . .
C21 C 0.7116(3) 0.38175(14) 0.35027(12) 0.0165(5) Uani 1 1 d . . . . .
H21 H 0.716484 0.392061 0.310788 0.020 Uiso 1 1 calc R . . . .
C22 C 0.8004(3) 0.33465(15) 0.37541(13) 0.0213(6) Uani 1 1 d . . . . .
H22 H 0.865244 0.313837 0.352814 0.026 Uiso 1 1 calc R . . . .
C23 C 0.7928(3) 0.31850(15) 0.43416(13) 0.0210(6) Uani 1 1 d . . . . .
H23 H 0.852429 0.286837 0.450792 0.025 Uiso 1 1 calc R . . . .
C24 C 0.6966(3) 0.34935(14) 0.46817(12) 0.0196(6) Uani 1 1 d . . . . .
H24 H 0.691859 0.338463 0.507556 0.024 Uiso 1 1 calc R . . . .
C25 C 0.6075(3) 0.39643(14) 0.44340(12) 0.0169(5) Uani 1 1 d . . . . .
H25 H 0.542467 0.416663 0.466206 0.020 Uiso 1 1 calc R . . . .
Cl1 Cl 0.00356(11) 0.66318(5) 0.09114(5) 0.0523(3) Uani 1 1 d . . . . .
Cl2 Cl -0.09027(8) 0.52731(4) 0.14078(4) 0.03351(19) Uani 1 1 d . . . . .
C26 C -0.0802(4) 0.62237(19) 0.14923(16) 0.0373(8) Uani 1 1 d . . . . .
H26A H -0.166941 0.642536 0.151448 0.045 Uiso 1 1 calc R . . . .
H26B H -0.036062 0.633454 0.185339 0.045 Uiso 1 1 calc R . . . .
O3 O 0.1355(5) 0.6430(2) 0.250000 0.0664(13) Uani 1 2 d S T P . .
O4 O 0.3077(3) 0.7099(2) 0.250000 0.0373(8) Uani 1 2 d S T P . .
O5 O 0.1170(4) 0.7562(3) 0.250000 0.0628(14) Uani 1 2 d S T P . .
N2 N 0.1901(4) 0.7037(2) 0.250000 0.0253(8) Uani 1 2 d S T P . .


_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 2.3285(6) 6_556 ?
Rh1 P1 2.3285(6) . ?
Rh1 N1 2.125(4) . ?
Rh1 C1 1.800(4) . ?
P1 C8 1.821(3) . ?
P1 C14 1.833(3) . ?
P1 C20 1.822(3) . ?
O1 C1 1.158(5) . ?
O2 C7 1.373(6) . ?
N1 C2 1.400(6) . ?
N1 C6 1.302(6) . ?
C2 C3 1.342(7) . ?
C3 C4 1.410(8) . ?
C4 C5 1.343(8) . ?
C5 C6 1.422(6) . ?
C6 C7 1.468(7) . ?
C8 C9 1.392(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.384(4) . ?
C11 C12 1.389(4) . ?
C12 C13 1.386(4) . ?
C14 C15 1.392(4) . ?
C14 C19 1.399(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.376(4) . ?
C17 C18 1.386(4) . ?
C18 C19 1.391(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.402(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.385(4) . ?
Cl1 C26 1.761(4) . ?
Cl2 C26 1.761(4) . ?
O3 N2 1.250(5) . ?
O4 N2 1.219(5) . ?
O5 N2 1.225(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
P1 Rh1 P1 177.65(4) . 6_556 ?
N1 Rh1 P1 90.821(17) . . ?
N1 Rh1 P1 90.822(17) . 6_556 ?
C1 Rh1 P1 89.033(17) . 6_556 ?
C1 Rh1 P1 89.035(17) . . ?
C1 Rh1 N1 169.08(18) . . ?
C8 P1 Rh1 112.00(9) . . ?
C8 P1 C14 102.64(12) . . ?
C8 P1 C20 106.71(12) . . ?
C14 P1 Rh1 116.80(9) . . ?
C20 P1 Rh1 115.51(9) . . ?
C20 P1 C14 101.77(12) . . ?
C2 N1 Rh1 114.4(3) . . ?
C6 N1 Rh1 126.8(4) . . ?
C6 N1 C2 118.9(4) . . ?
O1 C1 Rh1 179.1(4) . . ?
C3 C2 N1 121.8(5) . . ?
C2 C3 C4 118.9(5) . . ?
C5 C4 C3 119.5(5) . . ?
C4 C5 C6 119.4(5) . . ?
N1 C6 C5 121.5(5) . . ?
N1 C6 C7 118.4(4) . . ?
C5 C6 C7 120.1(5) . . ?
O2 C7 C6 113.8(4) . . ?
C9 C8 P1 123.8(2) . . ?
C9 C8 C13 119.3(2) . . ?
C13 C8 P1 116.9(2) . . ?
C8 C9 C10 119.9(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 120.2(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C8 120.5(3) . . ?
C15 C14 P1 122.7(2) . . ?
C15 C14 C19 118.7(3) . . ?
C19 C14 P1 118.6(2) . . ?
C16 C15 C14 120.3(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 119.8(3) . . ?
C17 C18 C19 120.0(3) . . ?
C18 C19 C14 120.6(3) . . ?
C21 C20 P1 120.0(2) . . ?
C21 C20 C25 119.1(2) . . ?
C25 C20 P1 121.0(2) . . ?
C22 C21 C20 120.1(3) . . ?
C23 C22 C21 120.2(3) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 119.9(3) . . ?
C24 C25 C20 120.4(3) . . ?
Cl1 C26 Cl2 111.6(2) . . ?
O4 N2 O3 122.2(4) . . ?
O4 N2 O5 122.7(5) . . ?
O5 N2 O3 115.1(5) . . ?

_olex2_date_sample_data_collection 2019-03-30
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.349
_oxdiff_exptl_absorpt_empirical_full_min 0.803
####################################################################### 
# 
# 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_tj-11
_database_code_depnum_ccdc_archive 'CCDC 2013741'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-04-13
_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         'C43 H37 Ir N O2 P2, N O3, C H2 Cl2'
_chemical_formula_sum            'C44 H39 Cl2 Ir N2 O5 P2'
_chemical_formula_weight         1000.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C44H39Cl2IrN2O5P2
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.37212(18)
_cell_length_b                   22.4932(4)
_cell_length_c                   17.6765(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.1411(17)
_cell_angle_gamma                90
_cell_volume                     4092.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21918
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.6990
_cell_measurement_theta_min      2.9460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 11 11 0.0553
13 -11 -11 0.0553
-5 -21 -15 0.1379
7 2 20 0.1554
2 31 2 0.1380
-13 0 13 0.0198
-1 -32 0 0.1172
0 20 -19 0.1119

_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.9717 10.9714 10.9745 -0.7920 0.6062 0.1520
12.9717 -10.9714 -10.9745 0.7920 -0.6062 -0.1520
-4.9924 -20.9756 -14.9602 0.5541 0.2999 0.7593
6.9861 1.9998 19.9679 -0.0340 0.0169 -0.9914
1.9996 30.9633 1.9720 -0.7871 -0.5687 -0.1954
-12.9729 -0.1154 12.9804 -0.5146 0.8273 0.0976
-1.0017 -31.9615 0.0258 0.8248 0.5768 0.0852
0.0020 19.9796 -18.9872 -0.3520 -0.6804 0.6319

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.010
_diffrn_reflns_theta_min         2.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  87.00   1.00   12.00    --   17.49  38.00 -90.00   88
  2  ω     -9.00  85.00   1.00   12.00    --   17.49  77.00  90.00   94
  3  ω      1.00  85.00   1.00   12.00    --   17.49  57.00 -60.00   84
  4  ω    -50.00  34.00   1.00   12.00    --   17.49 -57.00-180.00   84
  5  ω    -50.00  34.00   1.00   12.00    --   17.49 -57.00 120.00   84
  6  ω    -74.00 -27.00   1.00   12.00    --  -17.73 129.00-111.00   47
  7  ω    -50.00 -10.00   1.00   12.00    --   17.49 -77.00 -30.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0302806000
_diffrn_orient_matrix_UB_12      -0.0267635000
_diffrn_orient_matrix_UB_13      -0.0096185000
_diffrn_orient_matrix_UB_21      -0.0452617000
_diffrn_orient_matrix_UB_22      -0.0166132000
_diffrn_orient_matrix_UB_23      0.0183480000
_diffrn_orient_matrix_UB_31      -0.0422577000
_diffrn_orient_matrix_UB_32      -0.0013703000
_diffrn_orient_matrix_UB_33      -0.0347286000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9603
_reflns_number_total             10737
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.966
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10737
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+5.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          
'The disordered nitrate anion was modeled over two positions with similarity restraints placed on the N-O bond distances and atom thermal parameters.'
_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 O(H) groups
2. Restrained distances
 O4-N2 \\sim O3A-N2A \\sim O4A-N2A \\sim O3-N2 \\sim O5A-N2A \\sim O5-N2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A \\sim O4 \\sim O4A \\sim O5 \\sim O5A \\sim N2 \\sim N2A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) = Uanis(N2A)
4. Others
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(N2)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(N2A)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
5.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Ir1 Ir 0.30536(2) 0.60490(2) 0.23991(2) 0.01093(3) Uani 1 1 d . . . . .
P1 P 0.40285(6) 0.69713(3) 0.26489(4) 0.01173(13) Uani 1 1 d . . . . .
P2 P 0.22924(6) 0.50886(3) 0.21508(4) 0.01097(12) Uani 1 1 d . . . . .
O1 O 0.3366(2) 0.61779(9) 0.07585(11) 0.0274(5) Uani 1 1 d . . . . .
O2 O -0.0486(2) 0.64657(9) 0.36928(13) 0.0295(5) Uani 1 1 d . . . . .
H2 H -0.102300 0.619634 0.366366 0.044 Uiso 1 1 calc GR . . . .
O3 O -0.2852(9) 0.5868(4) 0.3689(6) 0.0381(16) Uani 0.565(13) 1 d D U P A 2
O3A O -0.371(2) 0.5064(11) 0.3296(17) 0.032(3) Uani 0.435(13) 1 d D U P A 1
O4 O -0.3643(18) 0.4987(9) 0.3386(12) 0.030(2) Uani 0.565(13) 1 d D U P A 2
O4A O -0.2512(12) 0.5774(6) 0.3786(8) 0.052(2) Uani 0.435(13) 1 d D U P A 1
O5 O -0.1603(6) 0.5154(3) 0.3459(6) 0.0607(18) Uani 0.565(13) 1 d D U P A 2
O5A O -0.1806(8) 0.5186(3) 0.2987(7) 0.047(2) Uani 0.435(13) 1 d D U P A 1
N1 N 0.2804(2) 0.59500(9) 0.35538(12) 0.0130(4) Uani 1 1 d . . . . .
N2 N -0.2722(11) 0.5346(7) 0.3455(12) 0.0334(8) Uani 0.565(13) 1 d D U P A 2
N2A N -0.2634(15) 0.5307(9) 0.3415(15) 0.0334(8) Uani 0.435(13) 1 d D U P A 1
C1 C 0.3266(3) 0.61278(11) 0.13951(16) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.3831(3) 0.57333(11) 0.40151(15) 0.0180(6) Uani 1 1 d . . . . .
H2A H 0.459009 0.564075 0.381042 0.022 Uiso 1 1 calc R . . . .
C3 C 0.3781(3) 0.56459(12) 0.47824(16) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.449573 0.549187 0.508961 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2667(3) 0.57877(13) 0.50911(16) 0.0279(7) Uani 1 1 d . . . . .
H4 H 0.262199 0.573481 0.560890 0.033 Uiso 1 1 calc R . . . .
C5 C 0.1627(3) 0.60081(12) 0.46227(16) 0.0243(6) Uani 1 1 d . . . . .
H5 H 0.086892 0.610900 0.482326 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1700(3) 0.60815(11) 0.38496(15) 0.0163(5) Uani 1 1 d . . . . .
C7 C 0.0563(3) 0.62986(13) 0.33102(17) 0.0217(6) Uani 1 1 d . . . . .
H7A H 0.083156 0.663667 0.302720 0.026 Uiso 1 1 calc R . . . .
H7B H 0.028563 0.598641 0.294760 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4397(3) 0.71695(11) 0.36498(14) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.3386(3) 0.73532(12) 0.40445(15) 0.0196(6) Uani 1 1 d . . . . .
H9 H 0.254352 0.737358 0.379400 0.024 Uiso 1 1 calc R . . . .
C10 C 0.3628(3) 0.75053(12) 0.48064(16) 0.0254(7) Uani 1 1 d . . . . .
H10 H 0.294923 0.762725 0.506796 0.031 Uiso 1 1 calc R . . . .
C11 C 0.4878(3) 0.74761(13) 0.51789(16) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.504204 0.758625 0.568891 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5877(3) 0.72855(12) 0.48010(16) 0.0250(7) Uani 1 1 d . . . . .
H12 H 0.671408 0.726143 0.505829 0.030 Uiso 1 1 calc R . . . .
C13 C 0.5649(3) 0.71277(11) 0.40340(15) 0.0185(6) Uani 1 1 d . . . . .
H13 H 0.632814 0.699517 0.378045 0.022 Uiso 1 1 calc R . . . .
C14 C 0.3065(3) 0.76019(11) 0.22564(14) 0.0148(5) Uani 1 1 d . . . . .
C15 C 0.3346(3) 0.81810(12) 0.25138(16) 0.0202(6) Uani 1 1 d . . . . .
H15 H 0.404614 0.824949 0.288621 0.024 Uiso 1 1 calc R . . . .
C16 C 0.2592(3) 0.86512(12) 0.22182(17) 0.0244(6) Uani 1 1 d . . . . .
H16 H 0.279530 0.903621 0.238392 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1531(3) 0.85514(13) 0.16750(17) 0.0254(6) Uani 1 1 d . . . . .
H17 H 0.101257 0.886792 0.148393 0.030 Uiso 1 1 calc R . . . .
C18 C 0.1246(3) 0.79841(13) 0.14193(16) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.054012 0.791765 0.105064 0.029 Uiso 1 1 calc R . . . .
C19 C 0.2007(3) 0.75111(12) 0.17083(15) 0.0181(6) Uani 1 1 d . . . . .
H19 H 0.180613 0.712827 0.153290 0.022 Uiso 1 1 calc R . . . .
C20 C 0.5596(2) 0.70187(11) 0.22852(14) 0.0140(5) Uani 1 1 d . . . . .
C21 C 0.6198(3) 0.75568(13) 0.21623(15) 0.0200(6) Uani 1 1 d . . . . .
H21 H 0.578354 0.791284 0.224777 0.024 Uiso 1 1 calc R . . . .
C22 C 0.7417(3) 0.75636(14) 0.19121(17) 0.0258(7) Uani 1 1 d . . . . .
H22 H 0.781275 0.792401 0.182594 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8039(3) 0.70358(15) 0.17915(17) 0.0286(7) Uani 1 1 d . . . . .
H23 H 0.885514 0.704210 0.162486 0.034 Uiso 1 1 calc R . . . .
C24 C 0.7460(3) 0.65011(15) 0.19164(19) 0.0310(7) Uani 1 1 d . . . . .
H24 H 0.788378 0.614622 0.183804 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6236(3) 0.64934(13) 0.21605(17) 0.0231(6) Uani 1 1 d . . . . .
H25 H 0.584229 0.613134 0.224111 0.028 Uiso 1 1 calc R . . . .
C26 C 0.2271(3) 0.46297(11) 0.29953(14) 0.0136(5) Uani 1 1 d . . . . .
C27 C 0.3326(3) 0.42713(11) 0.32546(16) 0.0194(6) Uani 1 1 d . . . . .
H27 H 0.400212 0.422652 0.295923 0.023 Uiso 1 1 calc R . . . .
C28 C 0.3381(3) 0.39797(12) 0.39501(17) 0.0258(7) Uani 1 1 d . . . . .
H28 H 0.407989 0.373308 0.411465 0.031 Uiso 1 1 calc R . . . .
C29 C 0.2392(3) 0.40584(13) 0.43959(17) 0.0286(7) Uani 1 1 d . . . . .
H29 H 0.243375 0.387064 0.486706 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1345(3) 0.44138(13) 0.41458(16) 0.0269(7) Uani 1 1 d . . . . .
H30 H 0.068488 0.446587 0.445097 0.032 Uiso 1 1 calc R . . . .
C31 C 0.1264(3) 0.46951(12) 0.34426(15) 0.0192(6) Uani 1 1 d . . . . .
H31 H 0.054194 0.492579 0.327105 0.023 Uiso 1 1 calc R . . . .
C32 C 0.0692(2) 0.50355(11) 0.16134(15) 0.0146(5) Uani 1 1 d . . . . .
C33 C 0.0217(3) 0.55102(12) 0.11604(15) 0.0178(5) Uani 1 1 d . . . . .
H33 H 0.066200 0.586995 0.119261 0.021 Uiso 1 1 calc R . . . .
C34 C -0.0916(3) 0.54524(13) 0.06609(16) 0.0218(6) Uani 1 1 d . . . . .
H34 H -0.123334 0.577492 0.036526 0.026 Uiso 1 1 calc R . . . .
C35 C -0.1572(3) 0.49204(13) 0.06003(16) 0.0217(6) Uani 1 1 d . . . . .
H35 H -0.231217 0.487809 0.024950 0.026 Uiso 1 1 calc R . . . .
C36 C -0.1127(3) 0.44456(13) 0.10642(17) 0.0221(6) Uani 1 1 d . . . . .
H36 H -0.157829 0.408733 0.103091 0.027 Uiso 1 1 calc R . . . .
C37 C -0.0016(3) 0.45070(12) 0.15741(16) 0.0183(6) Uani 1 1 d . . . . .
H37 H 0.026462 0.419269 0.189490 0.022 Uiso 1 1 calc R . . . .
C38 C 0.3337(2) 0.46772(11) 0.15802(14) 0.0124(5) Uani 1 1 d . . . . .
C39 C 0.4655(3) 0.48075(12) 0.16807(17) 0.0216(6) Uani 1 1 d . . . . .
H39 H 0.496810 0.510823 0.201512 0.026 Uiso 1 1 calc R . . . .
C40 C 0.5507(3) 0.44940(14) 0.12877(18) 0.0278(7) Uani 1 1 d . . . . .
H40 H 0.638854 0.458414 0.135904 0.033 Uiso 1 1 calc R . . . .
C41 C 0.5049(3) 0.40471(13) 0.07892(17) 0.0267(7) Uani 1 1 d . . . . .
H41 H 0.562022 0.383847 0.052151 0.032 Uiso 1 1 calc R . . . .
C42 C 0.3739(3) 0.39107(13) 0.06895(16) 0.0257(7) Uani 1 1 d . . . . .
H42 H 0.342970 0.360878 0.035587 0.031 Uiso 1 1 calc R . . . .
C43 C 0.2886(3) 0.42226(12) 0.10849(15) 0.0180(5) Uani 1 1 d . . . . .
H43 H 0.200684 0.412723 0.101865 0.022 Uiso 1 1 calc R . . . .
Cl1 Cl -0.01029(8) 0.29467(3) 0.17431(5) 0.03067(17) Uani 1 1 d . . . . .
Cl2 Cl 0.05383(12) 0.30060(5) 0.01884(5) 0.0552(3) Uani 1 1 d . . . . .
C44 C 0.1059(3) 0.27777(15) 0.1134(2) 0.0339(8) Uani 1 1 d . . . . .
H44A H 0.121531 0.235248 0.114195 0.041 Uiso 1 1 calc R . . . .
H44B H 0.187011 0.297470 0.131589 0.041 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
Ir1 P1 2.3260(6) . ?
Ir1 P2 2.3229(6) . ?
Ir1 N1 2.101(2) . ?
Ir1 C1 1.824(3) . ?
P1 C8 1.819(3) . ?
P1 C14 1.822(3) . ?
P1 C20 1.824(3) . ?
P2 C26 1.817(3) . ?
P2 C32 1.811(3) . ?
P2 C38 1.822(3) . ?
O1 C1 1.148(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.402(3) . ?
O3 N2 1.258(9) . ?
O3A N2A 1.237(12) . ?
O4 N2 1.244(10) . ?
O4A N2A 1.236(12) . ?
O5 N2 1.237(12) . ?
O5A N2A 1.243(13) . ?
N1 C2 1.350(3) . ?
N1 C6 1.350(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(4) . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.393(4) . ?
C8 C13 1.391(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.399(4) . ?
C14 C19 1.386(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(4) . ?
C20 C25 1.386(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(4) . ?
C26 C31 1.394(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.377(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.388(4) . ?
C32 C37 1.394(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.387(4) . ?
C38 C43 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(4) . ?
C43 H43 0.9300 . ?
Cl1 C44 1.754(3) . ?
Cl2 C44 1.768(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P1 174.15(2) . . ?
N1 Ir1 P1 90.76(6) . . ?
N1 Ir1 P2 90.29(6) . . ?
C1 Ir1 P1 89.76(8) . . ?
C1 Ir1 P2 89.19(8) . . ?
C1 Ir1 N1 179.48(10) . . ?
C8 P1 Ir1 115.93(8) . . ?
C8 P1 C14 102.63(12) . . ?
C8 P1 C20 103.86(12) . . ?
C14 P1 Ir1 114.66(9) . . ?
C14 P1 C20 106.91(12) . . ?
C20 P1 Ir1 111.76(8) . . ?
C26 P2 Ir1 114.31(8) . . ?
C26 P2 C38 103.60(12) . . ?
C32 P2 Ir1 115.36(9) . . ?
C32 P2 C26 106.81(12) . . ?
C32 P2 C38 104.22(11) . . ?
C38 P2 Ir1 111.43(8) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Ir1 116.22(18) . . ?
C6 N1 Ir1 124.48(18) . . ?
C6 N1 C2 119.3(2) . . ?
O4 N2 O3 121.6(15) . . ?
O5 N2 O3 117.6(10) . . ?
O5 N2 O4 118.9(18) . . ?
O3A N2A O4A 120(2) . . ?
O5A N2A O3A 118(2) . . ?
O5A N2A O4A 118.4(16) . . ?
O1 C1 Ir1 178.3(3) . . ?
N1 C2 H2A 119.2 . . ?
N1 C2 C3 121.5(3) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 120.5(3) . . ?
N1 C6 C7 117.5(2) . . ?
C5 C6 C7 121.9(3) . . ?
O2 C7 C6 112.1(2) . . ?
O2 C7 H7A 109.2 . . ?
O2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 P1 118.6(2) . . ?
C13 C8 P1 121.9(2) . . ?
C13 C8 C9 119.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.6(3) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P1 121.3(2) . . ?
C19 C14 P1 120.0(2) . . ?
C19 C14 C15 118.7(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 122.9(2) . . ?
C25 C20 P1 118.1(2) . . ?
C25 C20 C21 118.9(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 120.7(2) . . ?
C27 C26 C31 119.3(2) . . ?
C31 C26 P2 119.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.6(3) . . ?
C30 C31 H31 120.2 . . ?
C33 C32 P2 119.2(2) . . ?
C33 C32 C37 118.7(2) . . ?
C37 C32 P2 121.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.7(3) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P2 117.8(2) . . ?
C39 C38 C43 119.1(2) . . ?
C43 C38 P2 123.1(2) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.3(3) . . ?
C42 C43 H43 119.8 . . ?
Cl1 C44 Cl2 111.42(19) . . ?
Cl1 C44 H44A 109.3 . . ?
Cl1 C44 H44B 109.3 . . ?
Cl2 C44 H44A 109.3 . . ?
Cl2 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?

_olex2_date_sample_data_collection 2019-03-29
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.958
_oxdiff_exptl_absorpt_empirical_full_min 0.636
####################################################################### 
# 
# 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_tj-21
_database_code_depnum_ccdc_archive 'CCDC 2013746'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_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         'C43 H37 Ir N O2 P2, N O3'
_chemical_formula_sum            'C43 H37 Ir N2 O5 P2'
_chemical_formula_weight         915.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H36IrN2O5P2
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1415(5)
_cell_length_b                   11.3474(3)
_cell_length_c                   18.5807(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.521(3)
_cell_angle_gamma                90
_cell_volume                     3779.77(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15705
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9010
_cell_measurement_theta_min      2.9360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 12 -2 0.0421
16 -12 2 0.0421
-14 -9 21 0.0914
17 7 -21 0.1120
-12 -14 1 0.0439
-18 12 4 0.0377
13 14 1 0.0347
11 2 -26 0.1203

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.084
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16.0000 12.0000 -2.0001 -0.5555 -0.1170 -0.8270
16.0000 -12.0000 2.0001 0.5555 0.1170 0.8270
-14.0001 -9.0000 21.0001 0.9319 0.2740 -0.2833
17.0001 7.0000 -21.0001 -0.8488 -0.2551 0.4332
-12.0001 -14.0000 1.0001 0.4285 0.8916 0.0145
-18.0000 12.0000 3.9999 -0.3628 -0.2016 -0.9179
13.0001 14.0000 0.9999 -0.3548 -0.9592 0.0072
11.0000 2.0000 -26.0000 -0.8877 0.2218 0.4103

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45522
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.914
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00   20.00    --   17.49 -99.00 -90.00   76
  2  ω     35.00  90.00   1.00   20.00    --   17.49 178.00 -60.00   55
  3  ω    -52.00  36.00   1.00   20.00    --   17.49 -38.00 -60.00   88
  4  ω    -52.00  87.00   1.00   20.00    --   17.49   0.00 -60.00  139
  5  ω    -52.00  26.00   1.00   20.00    --   17.49 -38.00  90.00   78
  6  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056811000
_diffrn_orient_matrix_UB_12      -0.0330478000
_diffrn_orient_matrix_UB_13      0.0340023000
_diffrn_orient_matrix_UB_21      -0.0236656000
_diffrn_orient_matrix_UB_22      -0.0449690000
_diffrn_orient_matrix_UB_23      -0.0220006000
_diffrn_orient_matrix_UB_31      0.0311947000
_diffrn_orient_matrix_UB_32      -0.0281141000
_diffrn_orient_matrix_UB_33      -0.0047448000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8356
_reflns_number_total             9804
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.882
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.063
_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)+(0.0122P)²+2.5915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0556
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Ir1 Ir 0.28462(2) 0.31332(2) 0.51683(2) 0.00990(4) Uani 1 1 d . . . . .
P1 P 0.38208(4) 0.20182(8) 0.50683(4) 0.01176(16) Uani 1 1 d . . . . .
P2 P 0.18499(4) 0.42289(7) 0.52416(4) 0.01002(16) Uani 1 1 d . . . . .
O1 O 0.38725(12) 0.4741(2) 0.63234(13) 0.0295(6) Uani 1 1 d . . . . .
O2 O -0.00404(11) -0.0739(2) 0.29240(13) 0.0228(5) Uani 1 1 d . . . . .
H2 H -0.040009 -0.044504 0.299930 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.20578(12) 0.2068(2) 0.43299(13) 0.0109(5) Uani 1 1 d . . . . .
C1 C 0.34842(16) 0.4109(3) 0.58822(17) 0.0164(7) Uani 1 1 d . . . . .
C2 C 0.17910(16) 0.1062(3) 0.45180(16) 0.0137(6) Uani 1 1 d . . . . .
H2A H 0.199207 0.079277 0.502184 0.016 Uiso 1 1 calc R . . . .
C3 C 0.12330(16) 0.0413(3) 0.39964(16) 0.0145(6) Uani 1 1 d . . . . .
H3 H 0.106400 -0.027677 0.415063 0.017 Uiso 1 1 calc R . . . .
C4 C 0.09233(16) 0.0791(3) 0.32407(16) 0.0145(7) Uani 1 1 d . . . . .
C5 C 0.11948(15) 0.1834(3) 0.30506(16) 0.0132(6) Uani 1 1 d . . . . .
H5 H 0.100118 0.211911 0.255028 0.016 Uiso 1 1 calc R . . . .
C6 C 0.17476(15) 0.2445(3) 0.35976(16) 0.0131(6) Uani 1 1 d . . . . .
H6 H 0.191557 0.314763 0.345832 0.016 Uiso 1 1 calc R . . . .
C7 C 0.03164(17) 0.0120(3) 0.26358(17) 0.0201(7) Uani 1 1 d . . . . .
H7A H -0.005496 0.067724 0.233349 0.024 Uiso 1 1 calc R . . . .
H7B H 0.053121 -0.025815 0.229350 0.024 Uiso 1 1 calc R . . . .
C8 C 0.47375(16) 0.2319(3) 0.57844(16) 0.0147(7) Uani 1 1 d . . . . .
C9 C 0.50599(17) 0.3411(3) 0.57552(19) 0.0230(8) Uani 1 1 d . . . . .
H9 H 0.482204 0.393613 0.536099 0.028 Uiso 1 1 calc R . . . .
C10 C 0.57344(18) 0.3717(4) 0.6313(2) 0.0296(9) Uani 1 1 d . . . . .
H10 H 0.594786 0.444585 0.629053 0.036 Uiso 1 1 calc R . . . .
C11 C 0.60912(18) 0.2942(4) 0.69018(18) 0.0308(10) Uani 1 1 d . . . . .
H11 H 0.654128 0.315253 0.727737 0.037 Uiso 1 1 calc R . . . .
C12 C 0.57813(17) 0.1866(4) 0.69312(17) 0.0262(9) Uani 1 1 d . . . . .
H12 H 0.602499 0.134275 0.732440 0.031 Uiso 1 1 calc R . . . .
C13 C 0.51037(16) 0.1548(3) 0.63769(16) 0.0179(7) Uani 1 1 d . . . . .
H13 H 0.489533 0.081574 0.640344 0.021 Uiso 1 1 calc R . . . .
C14 C 0.36396(15) 0.0467(3) 0.51700(15) 0.0125(6) Uani 1 1 d . . . . .
C15 C 0.34320(16) 0.0149(3) 0.58005(17) 0.0165(7) Uani 1 1 d . . . . .
H15 H 0.342759 0.071871 0.615882 0.020 Uiso 1 1 calc R . . . .
C16 C 0.32361(17) -0.0990(3) 0.58930(18) 0.0211(8) Uani 1 1 d . . . . .
H16 H 0.309542 -0.118623 0.630888 0.025 Uiso 1 1 calc R . . . .
C17 C 0.32481(17) -0.1848(3) 0.53669(18) 0.0227(7) Uani 1 1 d . . . . .
H17 H 0.312119 -0.262124 0.543176 0.027 Uiso 1 1 calc R . . . .
C18 C 0.34492(17) -0.1549(3) 0.47454(17) 0.0185(7) Uani 1 1 d . . . . .
H18 H 0.345631 -0.212380 0.439119 0.022 Uiso 1 1 calc R . . . .
C19 C 0.36398(15) -0.0401(3) 0.46470(16) 0.0143(7) Uani 1 1 d . . . . .
H19 H 0.376994 -0.020925 0.422383 0.017 Uiso 1 1 calc R . . . .
C20 C 0.39915(15) 0.2198(3) 0.41698(16) 0.0132(6) Uani 1 1 d . . . . .
C21 C 0.45733(16) 0.1613(3) 0.40353(17) 0.0182(7) Uani 1 1 d . . . . .
H21 H 0.488103 0.110629 0.440482 0.022 Uiso 1 1 calc R . . . .
C22 C 0.46924(18) 0.1786(3) 0.33495(18) 0.0235(8) Uani 1 1 d . . . . .
H22 H 0.508359 0.139988 0.326197 0.028 Uiso 1 1 calc R . . . .
C23 C 0.42357(18) 0.2528(3) 0.27956(18) 0.0226(8) Uani 1 1 d . . . . .
H23 H 0.431213 0.262081 0.233135 0.027 Uiso 1 1 calc R . . . .
C24 C 0.36641(16) 0.3136(3) 0.29258(16) 0.0179(7) Uani 1 1 d . . . . .
H24 H 0.336492 0.365272 0.255806 0.022 Uiso 1 1 calc R . . . .
C25 C 0.35432(16) 0.2962(3) 0.36150(16) 0.0151(7) Uani 1 1 d . . . . .
H25 H 0.315767 0.336201 0.370481 0.018 Uiso 1 1 calc R . . . .
C26 C 0.16180(15) 0.5424(3) 0.45532(15) 0.0112(6) Uani 1 1 d . . . . .
C27 C 0.20996(16) 0.5645(3) 0.41490(15) 0.0136(6) Uani 1 1 d . . . . .
H27 H 0.252532 0.518690 0.424362 0.016 Uiso 1 1 calc R . . . .
C28 C 0.19468(16) 0.6539(3) 0.36106(16) 0.0153(7) Uani 1 1 d . . . . .
H28 H 0.226833 0.667936 0.334339 0.018 Uiso 1 1 calc R . . . .
C29 C 0.13177(17) 0.7222(3) 0.34701(16) 0.0161(7) Uani 1 1 d . . . . .
H29 H 0.121464 0.782112 0.310608 0.019 Uiso 1 1 calc R . . . .
C30 C 0.08385(16) 0.7022(3) 0.38679(16) 0.0155(7) Uani 1 1 d . . . . .
H30 H 0.041906 0.749357 0.377680 0.019 Uiso 1 1 calc R . . . .
C31 C 0.09833(15) 0.6117(3) 0.44023(15) 0.0119(6) Uani 1 1 d . . . . .
H31 H 0.065465 0.597312 0.466077 0.014 Uiso 1 1 calc R . . . .
C32 C 0.20237(15) 0.4894(3) 0.61794(16) 0.0117(6) Uani 1 1 d . . . . .
C33 C 0.18790(15) 0.6073(3) 0.62751(16) 0.0134(6) Uani 1 1 d . . . . .
H33 H 0.167229 0.655188 0.584665 0.016 Uiso 1 1 calc R . . . .
C34 C 0.20415(16) 0.6541(3) 0.70076(16) 0.0163(7) Uani 1 1 d . . . . .
H34 H 0.194409 0.733002 0.706869 0.020 Uiso 1 1 calc R . . . .
C35 C 0.23486(15) 0.5829(3) 0.76453(16) 0.0148(7) Uani 1 1 d . . . . .
H35 H 0.244727 0.613709 0.813474 0.018 Uiso 1 1 calc R . . . .
C36 C 0.25090(16) 0.4664(3) 0.75590(16) 0.0155(7) Uani 1 1 d . . . . .
H36 H 0.272109 0.419230 0.799010 0.019 Uiso 1 1 calc R . . . .
C37 C 0.23547(15) 0.4195(3) 0.68309(15) 0.0142(6) Uani 1 1 d . . . . .
H37 H 0.247164 0.341274 0.677513 0.017 Uiso 1 1 calc R . . . .
C38 C 0.10062(15) 0.3352(3) 0.50298(15) 0.0110(6) Uani 1 1 d . . . . .
C39 C 0.09527(16) 0.2541(3) 0.55730(16) 0.0145(7) Uani 1 1 d . . . . .
H39 H 0.130628 0.254529 0.606694 0.017 Uiso 1 1 calc R . . . .
C40 C 0.03764(17) 0.1729(3) 0.53804(17) 0.0180(7) Uani 1 1 d . . . . .
H40 H 0.034565 0.119069 0.574578 0.022 Uiso 1 1 calc R . . . .
C41 C -0.01543(17) 0.1712(3) 0.46477(17) 0.0182(7) Uani 1 1 d . . . . .
H41 H -0.054068 0.116552 0.452213 0.022 Uiso 1 1 calc R . . . .
C42 C -0.01092(16) 0.2507(3) 0.41041(17) 0.0166(7) Uani 1 1 d . . . . .
H42 H -0.046583 0.249400 0.361189 0.020 Uiso 1 1 calc R . . . .
C43 C 0.04646(16) 0.3327(3) 0.42866(16) 0.0141(7) Uani 1 1 d . . . . .
H43 H 0.049119 0.386039 0.391701 0.017 Uiso 1 1 calc R . . . .
O3 O 0.18084(13) 0.3824(2) 0.22092(13) 0.0253(6) Uani 1 1 d . . . . .
O4 O 0.12307(12) 0.5488(2) 0.18862(12) 0.0262(6) Uani 1 1 d . . . . .
O5 O 0.24254(13) 0.5392(2) 0.21485(15) 0.0352(7) Uani 1 1 d . . . . .
N2 N 0.18218(15) 0.4896(3) 0.20762(14) 0.0181(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.3148(8) . ?
Ir1 P2 2.3203(7) . ?
Ir1 N1 2.126(2) . ?
Ir1 C1 1.828(3) . ?
P1 C8 1.824(3) . ?
P1 C14 1.817(3) . ?
P1 C20 1.822(3) . ?
P2 C26 1.810(3) . ?
P2 C32 1.819(3) . ?
P2 C38 1.818(3) . ?
O1 C1 1.145(4) . ?
O2 H2 0.8200 . ?
O2 C7 1.400(4) . ?
N1 C2 1.346(4) . ?
N1 C6 1.349(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C4 C5 1.387(4) . ?
C4 C7 1.509(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.394(5) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(4) . ?
C14 C19 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(4) . ?
C20 C25 1.389(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(4) . ?
C26 C31 1.391(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.390(4) . ?
C32 C37 1.399(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.396(4) . ?
C38 C43 1.407(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(4) . ?
C43 H43 0.9300 . ?
O3 N2 1.244(3) . ?
O4 N2 1.255(3) . ?
O5 N2 1.249(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
P1 Ir1 P2 178.60(3) . . ?
N1 Ir1 P1 90.88(6) . . ?
N1 Ir1 P2 87.75(6) . . ?
C1 Ir1 P1 92.13(9) . . ?
C1 Ir1 P2 89.23(9) . . ?
C1 Ir1 N1 176.88(11) . . ?
C8 P1 Ir1 115.81(10) . . ?
C14 P1 Ir1 109.43(9) . . ?
C14 P1 C8 105.97(14) . . ?
C14 P1 C20 107.81(14) . . ?
C20 P1 Ir1 114.89(10) . . ?
C20 P1 C8 102.23(13) . . ?
C26 P2 Ir1 111.29(9) . . ?
C26 P2 C32 106.46(14) . . ?
C26 P2 C38 106.14(13) . . ?
C32 P2 Ir1 113.60(10) . . ?
C38 P2 Ir1 112.34(10) . . ?
C38 P2 C32 106.53(13) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Ir1 121.93(19) . . ?
C2 N1 C6 117.3(3) . . ?
C6 N1 Ir1 120.5(2) . . ?
O1 C1 Ir1 178.5(3) . . ?
N1 C2 H2A 118.6 . . ?
N1 C2 C3 122.8(3) . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 122.9(3) . . ?
C5 C4 C7 120.0(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
N1 C6 C5 122.7(3) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
O2 C7 C4 114.7(2) . . ?
O2 C7 H7A 108.6 . . ?
O2 C7 H7B 108.6 . . ?
C4 C7 H7A 108.6 . . ?
C4 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 P1 117.6(2) . . ?
C13 C8 P1 123.3(3) . . ?
C13 C8 C9 118.9(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.2(3) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 117.0(2) . . ?
C19 C14 P1 124.7(2) . . ?
C19 C14 C15 118.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 P1 121.5(2) . . ?
C25 C20 P1 119.2(2) . . ?
C25 C20 C21 119.3(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 120.8(3) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 117.9(2) . . ?
C31 C26 P2 123.1(2) . . ?
C31 C26 C27 118.9(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.3(3) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P2 122.9(2) . . ?
C33 C32 C37 119.0(3) . . ?
C37 C32 P2 118.0(2) . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P2 119.3(2) . . ?
C39 C38 C43 118.7(3) . . ?
C43 C38 P2 121.1(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
O3 N2 O4 120.0(3) . . ?
O3 N2 O5 120.1(3) . . ?
O5 N2 O4 119.9(3) . . ?

_olex2_date_sample_data_collection 2019-05-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.718
_oxdiff_exptl_absorpt_empirical_full_min 0.597
####################################################################### 
# 
# 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_tj-19
_database_code_depnum_ccdc_archive 'CCDC 2013744'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_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         'C43 H37 N O2 P2 Rh, N O3'
_chemical_formula_sum            'C43 H37 N2 O5 P2 Rh'
_chemical_formula_weight         826.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H37N2O5P2Rh
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1625(6)
_cell_length_b                   11.3328(3)
_cell_length_c                   18.6157(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.478(3)
_cell_angle_gamma                90
_cell_volume                     3787.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14238
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.4500
_cell_measurement_theta_min      2.9490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-25 -2 0 0.1241
25 0 0 0.0417
14 13 -1 0.0920
-14 -13 1 0.0920
15 -12 1 0.0574
-15 13 -1 0.1320
7 -15 1 0.0768
0 13 -14 0.1426
-13 2 26 0.2043
-2 -13 -14 0.0700
18 -4 -23 0.1324

_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.176
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-24.9996 -2.0002 0.0001 0.9662 0.1751 -0.1662
24.9995 0.0002 -0.0000 -0.9316 -0.1624 0.2859
14.0005 13.0002 -1.0001 -0.7403 -0.1340 -0.6238
-14.0005 -13.0002 1.0001 0.7403 0.1340 0.6238
14.9990 -12.0000 1.0001 -0.3577 -0.0608 0.8956
-14.9990 13.0000 -1.0001 0.3403 0.0544 -0.9554
6.9990 -15.0001 1.0001 -0.0076 0.0103 0.9836
0.0010 13.0002 -14.0000 -0.1367 0.4731 -0.8630
-13.0002 1.9997 25.9997 0.2860 -0.9605 -0.1101
-2.0003 -13.0000 -13.9997 0.3877 0.6515 0.6697
18.0000 -3.9998 -22.9997 -0.4566 0.8217 0.3052

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.971
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  85.00   1.00    8.00    --   17.65  77.00 -30.00   94
  2  ω     -9.00  85.00   1.00    8.00    --   17.65  77.00-120.00   94
  3  ω     -9.00  85.00   1.00    8.00    --   17.65  77.00-180.00   94
  4  ω    -44.00  50.00   1.00    8.00    --  -17.73  77.00  90.00   94
  5  ω     35.00  90.00   1.00    8.00    --   17.65 178.00  90.00   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372658000
_diffrn_orient_matrix_UB_12      -0.0173003000
_diffrn_orient_matrix_UB_13      -0.0063032000
_diffrn_orient_matrix_UB_21      -0.0064963000
_diffrn_orient_matrix_UB_22      -0.0063627000
_diffrn_orient_matrix_UB_23      -0.0397028000
_diffrn_orient_matrix_UB_31      0.0114360000
_diffrn_orient_matrix_UB_32      -0.0598311000
_diffrn_orient_matrix_UB_33      0.0060852000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8358
_reflns_number_total             9793
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.563
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.038
_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)+(0.0204P)²+2.6646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0771
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.21645(2) 0.68747(2) 0.48356(2) 0.01000(5) Uani 1 1 d . . . . .
P1 P 0.11787(3) 0.79733(5) 0.49295(3) 0.01153(11) Uani 1 1 d . . . . .
P2 P 0.31579(3) 0.57818(4) 0.47508(3) 0.00979(10) Uani 1 1 d . . . . .
O1 O 0.11518(9) 0.52542(16) 0.36893(10) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.50510(8) 1.07463(13) 0.70765(9) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.541539 1.045174 0.701173 0.033 Uiso 1 1 calc GR . . . .
N1 N 0.29488(9) 0.79395(15) 0.56754(9) 0.0118(3) Uani 1 1 d . . . . .
C1 C 0.15345(12) 0.5889(2) 0.41272(12) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.32609(11) 0.75605(19) 0.64060(11) 0.0137(4) Uani 1 1 d . . . . .
H2A H 0.309177 0.685818 0.654547 0.016 Uiso 1 1 calc R . . . .
C3 C 0.38184(11) 0.81690(18) 0.69527(12) 0.0145(4) Uani 1 1 d . . . . .
H3 H 0.401553 0.787826 0.745047 0.017 Uiso 1 1 calc R . . . .
C4 C 0.40870(11) 0.92154(18) 0.67629(12) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.37748(11) 0.95987(18) 0.60117(12) 0.0143(4) Uani 1 1 d . . . . .
H5 H 0.394258 1.029160 0.585878 0.017 Uiso 1 1 calc R . . . .
C6 C 0.32146(11) 0.89516(18) 0.54903(12) 0.0130(4) Uani 1 1 d . . . . .
H6 H 0.301148 0.922584 0.498895 0.016 Uiso 1 1 calc R . . . .
C7 C 0.46916(12) 0.9889(2) 0.73691(13) 0.0202(5) Uani 1 1 d . . . . .
H7A H 0.447475 1.027277 0.770709 0.024 Uiso 1 1 calc R . . . .
H7B H 0.506106 0.933191 0.767416 0.024 Uiso 1 1 calc R . . . .
C8 C 0.13629(11) 0.95265(18) 0.48267(12) 0.0128(4) Uani 1 1 d . . . . .
C9 C 0.15742(12) 0.98386(19) 0.42026(12) 0.0171(4) Uani 1 1 d . . . . .
H9 H 0.158040 0.926638 0.384679 0.021 Uiso 1 1 calc R . . . .
C10 C 0.17735(13) 1.0987(2) 0.41093(13) 0.0216(5) Uani 1 1 d . . . . .
H10 H 0.191131 1.118416 0.369257 0.026 Uiso 1 1 calc R . . . .
C11 C 0.17667(13) 1.1843(2) 0.46403(13) 0.0230(5) Uani 1 1 d . . . . .
H11 H 0.190026 1.261610 0.458050 0.028 Uiso 1 1 calc R . . . .
C12 C 0.15608(12) 1.1543(2) 0.52584(13) 0.0194(5) Uani 1 1 d . . . . .
H12 H 0.155468 1.211826 0.561246 0.023 Uiso 1 1 calc R . . . .
C13 C 0.13632(11) 1.03918(18) 0.53550(12) 0.0149(4) Uani 1 1 d . . . . .
H13 H 0.123045 1.019886 0.577557 0.018 Uiso 1 1 calc R . . . .
C14 C 0.02613(11) 0.76835(19) 0.42103(12) 0.0151(4) Uani 1 1 d . . . . .
C15 C -0.01056(12) 0.8467(2) 0.36275(12) 0.0187(5) Uani 1 1 d . . . . .
H15 H 0.010274 0.920162 0.360737 0.022 Uiso 1 1 calc R . . . .
C16 C -0.07825(13) 0.8159(2) 0.30739(13) 0.0262(6) Uani 1 1 d . . . . .
H16 H -0.102550 0.869017 0.268600 0.031 Uiso 1 1 calc R . . . .
C17 C -0.10949(13) 0.7074(2) 0.30969(14) 0.0294(6) Uani 1 1 d . . . . .
H17 H -0.154539 0.686860 0.272203 0.035 Uiso 1 1 calc R . . . .
C18 C -0.07389(13) 0.6289(2) 0.36772(15) 0.0295(6) Uani 1 1 d . . . . .
H18 H -0.095254 0.555776 0.369539 0.035 Uiso 1 1 calc R . . . .
C19 C -0.00633(12) 0.6589(2) 0.42329(14) 0.0230(5) Uani 1 1 d . . . . .
H19 H 0.017444 0.605732 0.462238 0.028 Uiso 1 1 calc R . . . .
C20 C 0.10065(11) 0.77923(18) 0.58235(11) 0.0129(4) Uani 1 1 d . . . . .
C21 C 0.14570(11) 0.70380(18) 0.63838(12) 0.0148(4) Uani 1 1 d . . . . .
H21 H 0.184643 0.664283 0.629895 0.018 Uiso 1 1 calc R . . . .
C22 C 0.13338(12) 0.68669(19) 0.70670(13) 0.0181(5) Uani 1 1 d . . . . .
H22 H 0.163940 0.636177 0.743818 0.022 Uiso 1 1 calc R . . . .
C23 C 0.07556(13) 0.7450(2) 0.71934(13) 0.0211(5) Uani 1 1 d . . . . .
H23 H 0.067511 0.734482 0.765374 0.025 Uiso 1 1 calc R . . . .
C24 C 0.02943(13) 0.8191(2) 0.66371(14) 0.0229(5) Uani 1 1 d . . . . .
H24 H -0.009875 0.857356 0.672280 0.027 Uiso 1 1 calc R . . . .
C25 C 0.04158(12) 0.8364(2) 0.59539(13) 0.0183(5) Uani 1 1 d . . . . .
H25 H 0.010410 0.886125 0.558170 0.022 Uiso 1 1 calc R . . . .
C26 C 0.29845(11) 0.51138(18) 0.38146(11) 0.0115(4) Uani 1 1 d . . . . .
C27 C 0.26616(11) 0.58149(19) 0.31640(12) 0.0149(4) Uani 1 1 d . . . . .
H27 H 0.255356 0.660273 0.321830 0.018 Uiso 1 1 calc R . . . .
C28 C 0.25031(12) 0.53395(19) 0.24414(12) 0.0172(4) Uani 1 1 d . . . . .
H28 H 0.229275 0.581111 0.201067 0.021 Uiso 1 1 calc R . . . .
C29 C 0.26552(12) 0.41662(19) 0.23542(12) 0.0165(4) Uani 1 1 d . . . . .
H29 H 0.255118 0.385321 0.186595 0.020 Uiso 1 1 calc R . . . .
C30 C 0.29617(12) 0.34577(19) 0.29924(12) 0.0167(4) Uani 1 1 d . . . . .
H30 H 0.305612 0.266529 0.293365 0.020 Uiso 1 1 calc R . . . .
C31 C 0.31283(11) 0.39323(18) 0.37215(12) 0.0137(4) Uani 1 1 d . . . . .
H31 H 0.333756 0.345620 0.415023 0.016 Uiso 1 1 calc R . . . .
C32 C 0.40051(11) 0.66568(17) 0.49679(12) 0.0118(4) Uani 1 1 d . . . . .
C33 C 0.40617(12) 0.74668(19) 0.44263(12) 0.0150(4) Uani 1 1 d . . . . .
H33 H 0.371142 0.746092 0.393213 0.018 Uiso 1 1 calc R . . . .
C34 C 0.46386(12) 0.82809(19) 0.46227(13) 0.0180(5) Uani 1 1 d . . . . .
H34 H 0.467270 0.881902 0.425930 0.022 Uiso 1 1 calc R . . . .
C35 C 0.51639(12) 0.82973(19) 0.53562(13) 0.0179(5) Uani 1 1 d . . . . .
H35 H 0.555069 0.884297 0.548522 0.021 Uiso 1 1 calc R . . . .
C36 C 0.51106(12) 0.74991(19) 0.58955(13) 0.0170(4) Uani 1 1 d . . . . .
H36 H 0.546375 0.750800 0.638813 0.020 Uiso 1 1 calc R . . . .
C37 C 0.45340(11) 0.66839(18) 0.57075(12) 0.0143(4) Uani 1 1 d . . . . .
H37 H 0.449991 0.615442 0.607550 0.017 Uiso 1 1 calc R . . . .
C38 C 0.33821(11) 0.45882(17) 0.54422(11) 0.0107(4) Uani 1 1 d . . . . .
C39 C 0.40187(11) 0.38852(18) 0.55957(11) 0.0128(4) Uani 1 1 d . . . . .
H39 H 0.434763 0.402112 0.533718 0.015 Uiso 1 1 calc R . . . .
C40 C 0.41583(12) 0.29896(18) 0.61314(12) 0.0148(4) Uani 1 1 d . . . . .
H40 H 0.457807 0.251700 0.622815 0.018 Uiso 1 1 calc R . . . .
C41 C 0.36741(12) 0.27937(19) 0.65252(12) 0.0162(4) Uani 1 1 d . . . . .
H41 H 0.377252 0.219291 0.688738 0.019 Uiso 1 1 calc R . . . .
C42 C 0.30458(12) 0.34866(19) 0.63824(12) 0.0161(4) Uani 1 1 d . . . . .
H42 H 0.272372 0.335528 0.664946 0.019 Uiso 1 1 calc R . . . .
C43 C 0.28986(11) 0.43769(18) 0.58398(11) 0.0132(4) Uani 1 1 d . . . . .
H43 H 0.247346 0.483777 0.573990 0.016 Uiso 1 1 calc R . . . .
O3 O 0.62430(9) 0.95155(14) 0.68921(9) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.74341(9) 0.96066(15) 0.71569(11) 0.0332(4) Uani 1 1 d . . . . .
O5 O 0.68203(9) 1.11842(14) 0.72060(9) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.68337(10) 1.01083(16) 0.70813(10) 0.0169(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 P1 2.3194(5) . ?
Rh1 P2 2.3222(5) . ?
Rh1 N1 2.1249(17) . ?
Rh1 C1 1.825(2) . ?
P1 C8 1.818(2) . ?
P1 C14 1.829(2) . ?
P1 C20 1.818(2) . ?
P2 C26 1.821(2) . ?
P2 C32 1.823(2) . ?
P2 C38 1.812(2) . ?
O1 C1 1.141(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.406(3) . ?
N1 C2 1.350(3) . ?
N1 C6 1.348(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(3) . ?
C4 C5 1.384(3) . ?
C4 C7 1.511(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.403(3) . ?
C8 C13 1.389(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 C19 1.395(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(3) . ?
C20 C25 1.397(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(3) . ?
C26 C31 1.390(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.395(3) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.400(3) . ?
C38 C43 1.394(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
O3 N2 1.256(2) . ?
O4 N2 1.246(2) . ?
O5 N2 1.243(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Rh1 P2 179.53(2) . . ?
N1 Rh1 P1 91.42(5) . . ?
N1 Rh1 P2 88.13(5) . . ?
C1 Rh1 P1 91.88(7) . . ?
C1 Rh1 P2 88.57(7) . . ?
C1 Rh1 N1 176.46(8) . . ?
C8 P1 Rh1 108.58(7) . . ?
C8 P1 C14 105.61(10) . . ?
C14 P1 Rh1 116.62(7) . . ?
C20 P1 Rh1 114.95(7) . . ?
C20 P1 C8 108.03(9) . . ?
C20 P1 C14 102.36(9) . . ?
C26 P2 Rh1 114.04(7) . . ?
C26 P2 C32 106.76(9) . . ?
C32 P2 Rh1 112.49(6) . . ?
C38 P2 Rh1 110.25(7) . . ?
C38 P2 C26 106.74(9) . . ?
C38 P2 C32 106.09(9) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Rh1 120.70(14) . . ?
C6 N1 Rh1 121.90(13) . . ?
C6 N1 C2 117.03(17) . . ?
O1 C1 Rh1 178.6(2) . . ?
N1 C2 H2A 118.6 . . ?
N1 C2 C3 122.8(2) . . ?
C3 C2 H2A 118.6 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.10(19) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 119.83(19) . . ?
C5 C4 C3 117.26(19) . . ?
C5 C4 C7 122.90(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.92(19) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 122.90(19) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
O2 C7 C4 114.28(18) . . ?
O2 C7 H7A 108.7 . . ?
O2 C7 H7B 108.7 . . ?
C4 C7 H7A 108.7 . . ?
C4 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 P1 117.00(16) . . ?
C13 C8 P1 124.13(16) . . ?
C13 C8 C9 118.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 123.50(17) . . ?
C15 C14 C19 118.9(2) . . ?
C19 C14 P1 117.53(17) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P1 119.48(15) . . ?
C21 C20 C25 118.86(19) . . ?
C25 C20 P1 121.63(16) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.93(19) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P2 118.03(15) . . ?
C31 C26 P2 122.82(16) . . ?
C31 C26 C27 119.08(18) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.46(19) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P2 119.08(16) . . ?
C33 C32 C37 119.02(19) . . ?
C37 C32 P2 120.91(15) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.2(2) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P2 122.88(15) . . ?
C43 C38 P2 117.95(15) . . ?
C43 C38 C39 119.17(18) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.01(19) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.17(19) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.68(19) . . ?
C43 C42 H42 120.2 . . ?
C38 C43 H43 119.7 . . ?
C42 C43 C38 120.57(19) . . ?
C42 C43 H43 119.7 . . ?
O4 N2 O3 119.56(19) . . ?
O5 N2 O3 120.10(18) . . ?
O5 N2 O4 120.32(19) . . ?

_olex2_date_sample_data_collection 2019-05-28
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.617
_oxdiff_exptl_absorpt_empirical_full_min 0.623
####################################################################### 
# 
# 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_tj-18
_database_code_depnum_ccdc_archive 'CCDC 2013743'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_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         'C43 H37 Ir N O2 P2, N O3'
_chemical_formula_sum            'C43 H37 Ir N2 O5 P2'
_chemical_formula_weight         915.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H37IrN2O5P2
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8794(3)
_cell_length_b                   11.2620(3)
_cell_length_c                   17.7625(5)
_cell_angle_alpha                108.010(3)
_cell_angle_beta                 95.694(2)
_cell_angle_gamma                94.789(2)
_cell_volume                     1856.52(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11557
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.5020
_cell_measurement_theta_min      2.9990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 6 -25 0.0553
13 2 -12 0.1112
-1 -14 -4 0.0059
1 14 4 0.0129
-14 0 5 0.1021
6 -6 22 0.0940
-7 -5 22 0.0977

_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 6.0000 -25.0001 -0.0306 -0.8154 -0.5801
13.0000 2.0000 -12.0000 0.0039 -0.8989 0.4704
-1.0000 -14.0000 -4.0002 -1.0043 0.0210 -0.1351
1.0000 14.0000 4.0002 1.0043 -0.0210 0.1351
-14.0000 -0.0000 5.0000 0.0009 0.7208 -0.7098
6.0000 -6.0000 22.0001 0.0215 0.4403 0.9224
-7.0000 -5.0000 22.0001 0.0079 0.9666 0.1447

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35005
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.866
_diffrn_reflns_theta_min         2.273
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00   25.00    --   17.49 -99.00  90.00   76
  2  ω      1.00  85.00   1.00   25.00    --   17.49  57.00 -90.00   84
  3  ω     -9.00  85.00   1.00   25.00    --   17.49  77.00-150.00   94
  4  ω     -9.00  85.00   1.00   25.00    --   17.49  77.00 -30.00   94
  5  ω      1.00  85.00   1.00   25.00    --   17.49  57.00-180.00   84
  6  ω    -34.00  50.00   1.00   25.00    --  -17.73  57.00  30.00   84
  7  ω    -85.00  -1.00   1.00   25.00    --  -17.73 -57.00 -90.00   84
  8  ω     34.00  90.00   1.00   25.00    --   17.49-178.00  30.00   56
  9  ω      1.00  79.00   1.00   25.00    --   17.49  57.00  90.00   78
 10  ω    -50.00  34.00   1.00   25.00    --   17.49 -57.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0061444000
_diffrn_orient_matrix_UB_12      0.0663274000
_diffrn_orient_matrix_UB_13      0.0173901000
_diffrn_orient_matrix_UB_21      -0.0410200000
_diffrn_orient_matrix_UB_22      -0.0069414000
_diffrn_orient_matrix_UB_23      0.0293090000
_diffrn_orient_matrix_UB_31      0.0596858000
_diffrn_orient_matrix_UB_32      -0.0017984000
_diffrn_orient_matrix_UB_33      0.0251578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8382
_reflns_number_total             9628
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         1.474
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.040
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0733
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
Ir1 Ir 0.29237(2) 0.34105(2) 0.77849(2) 0.00848(5) Uani 1 1 d . . . . .
P1 P 0.28139(10) 0.23598(10) 0.87238(6) 0.0110(2) Uani 1 1 d . . . . .
P2 P 0.28815(10) 0.45349(10) 0.68849(6) 0.0101(2) Uani 1 1 d . . . . .
O1 O 0.2719(3) 0.5870(3) 0.89895(18) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.1405(3) -0.2421(3) 0.51314(17) 0.0211(7) Uani 1 1 d . . . . .
H2 H 0.169925 -0.241924 0.471606 0.032 Uiso 1 1 calc GR . . . .
N1 N 0.3164(3) 0.1757(3) 0.68819(19) 0.0107(7) Uani 1 1 d . . . . .
C1 C 0.2783(4) 0.4898(4) 0.8532(2) 0.0131(9) Uani 1 1 d . . . . .
C2 C 0.4408(4) 0.1604(4) 0.6630(2) 0.0111(8) Uani 1 1 d . . . . .
H2A H 0.513203 0.223604 0.686589 0.013 Uiso 1 1 calc R . . . .
C3 C 0.4637(4) 0.0547(4) 0.6038(2) 0.0142(9) Uani 1 1 d . . . . .
H3 H 0.550202 0.046785 0.587749 0.017 Uiso 1 1 calc R . . . .
C4 C 0.3567(4) -0.0395(4) 0.5685(2) 0.0144(9) Uani 1 1 d . . . . .
H4 H 0.371067 -0.112702 0.529513 0.017 Uiso 1 1 calc R . . . .
C5 C 0.2275(4) -0.0241(4) 0.5916(2) 0.0119(9) Uani 1 1 d . . . . .
C6 C 0.2129(4) 0.0849(4) 0.6511(2) 0.0106(8) Uani 1 1 d . . . . .
H6 H 0.126287 0.096022 0.666479 0.013 Uiso 1 1 calc R . . . .
C7 C 0.1059(4) -0.1216(4) 0.5528(3) 0.0189(10) Uani 1 1 d . . . . .
H7A H 0.049649 -0.127957 0.593440 0.023 Uiso 1 1 calc R . . . .
H7B H 0.051304 -0.093397 0.514637 0.023 Uiso 1 1 calc R . . . .
C8 C 0.4428(4) 0.1953(4) 0.9101(2) 0.0117(9) Uani 1 1 d . . . . .
C9 C 0.5522(4) 0.1845(4) 0.8658(3) 0.0159(9) Uani 1 1 d . . . . .
H9 H 0.542005 0.197506 0.816402 0.019 Uiso 1 1 calc R . . . .
C10 C 0.6763(4) 0.1546(4) 0.8943(3) 0.0193(10) Uani 1 1 d . . . . .
H10 H 0.748789 0.147937 0.864199 0.023 Uiso 1 1 calc R . . . .
C11 C 0.6918(4) 0.1348(4) 0.9671(3) 0.0217(11) Uani 1 1 d . . . . .
H11 H 0.774912 0.114555 0.986221 0.026 Uiso 1 1 calc R . . . .
C12 C 0.5838(4) 0.1450(4) 1.0121(3) 0.0225(11) Uani 1 1 d . . . . .
H12 H 0.594504 0.131450 1.061287 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4598(4) 0.1753(4) 0.9838(2) 0.0166(9) Uani 1 1 d . . . . .
H13 H 0.387666 0.182366 1.014250 0.020 Uiso 1 1 calc R . . . .
C14 C 0.2206(4) 0.3288(4) 0.9638(2) 0.0138(9) Uani 1 1 d . . . . .
C15 C 0.3055(5) 0.4300(4) 1.0169(3) 0.0247(11) Uani 1 1 d . . . . .
H15 H 0.395159 0.445504 1.007490 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2609(5) 0.5082(4) 1.0831(3) 0.0258(11) Uani 1 1 d . . . . .
H16 H 0.319729 0.576191 1.117634 0.031 Uiso 1 1 calc R . . . .
C17 C 0.1297(5) 0.4860(5) 1.0984(3) 0.0330(13) Uani 1 1 d . . . . .
H17 H 0.098725 0.539694 1.142811 0.040 Uiso 1 1 calc R . . . .
C18 C 0.0439(5) 0.3842(6) 1.0481(3) 0.0461(16) Uani 1 1 d . . . . .
H18 H -0.044419 0.368060 1.059401 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0878(5) 0.3049(5) 0.9804(3) 0.0303(12) Uani 1 1 d . . . . .
H19 H 0.028970 0.236337 0.946375 0.036 Uiso 1 1 calc R . . . .
C20 C 0.1645(4) 0.0907(4) 0.8375(2) 0.0127(9) Uani 1 1 d . . . . .
C21 C 0.0356(4) 0.0914(4) 0.7990(2) 0.0155(9) Uani 1 1 d . . . . .
H21 H 0.010729 0.165067 0.791359 0.019 Uiso 1 1 calc R . . . .
C22 C -0.0560(4) -0.0172(4) 0.7720(3) 0.0203(10) Uani 1 1 d . . . . .
H22 H -0.142617 -0.015842 0.746699 0.024 Uiso 1 1 calc R . . . .
C23 C -0.0201(5) -0.1274(4) 0.7823(3) 0.0254(11) Uani 1 1 d . . . . .
H23 H -0.082180 -0.200211 0.763659 0.031 Uiso 1 1 calc R . . . .
C24 C 0.1086(5) -0.1296(4) 0.8205(3) 0.0252(11) Uani 1 1 d . . . . .
H24 H 0.133292 -0.203533 0.827938 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2006(4) -0.0201(4) 0.8477(3) 0.0197(10) Uani 1 1 d . . . . .
H25 H 0.287260 -0.021309 0.872957 0.024 Uiso 1 1 calc R . . . .
C26 C 0.4077(4) 0.5976(4) 0.7271(2) 0.0113(8) Uani 1 1 d . . . . .
C27 C 0.5342(4) 0.5910(4) 0.7676(3) 0.0176(10) Uani 1 1 d . . . . .
H27 H 0.555080 0.514414 0.772445 0.021 Uiso 1 1 calc R . . . .
C28 C 0.6286(4) 0.6969(4) 0.8005(3) 0.0216(10) Uani 1 1 d . . . . .
H28 H 0.712700 0.691246 0.826866 0.026 Uiso 1 1 calc R . . . .
C29 C 0.5979(4) 0.8111(4) 0.7941(2) 0.0183(10) Uani 1 1 d . . . . .
H29 H 0.661502 0.882317 0.816240 0.022 Uiso 1 1 calc R . . . .
C30 C 0.4732(4) 0.8197(4) 0.7549(3) 0.0190(10) Uani 1 1 d . . . . .
H30 H 0.452371 0.896969 0.751452 0.023 Uiso 1 1 calc R . . . .
C31 C 0.3787(4) 0.7135(4) 0.7208(3) 0.0160(9) Uani 1 1 d . . . . .
H31 H 0.295646 0.719533 0.693438 0.019 Uiso 1 1 calc R . . . .
C32 C 0.1205(4) 0.4992(4) 0.6671(2) 0.0116(9) Uani 1 1 d . . . . .
C33 C 0.0942(4) 0.5568(4) 0.6085(2) 0.0140(9) Uani 1 1 d . . . . .
H33 H 0.163338 0.572140 0.579567 0.017 Uiso 1 1 calc R . . . .
C34 C -0.0334(4) 0.5905(4) 0.5939(2) 0.0154(9) Uani 1 1 d . . . . .
H34 H -0.049760 0.630147 0.555696 0.019 Uiso 1 1 calc R . . . .
C35 C -0.1385(4) 0.5663(4) 0.6354(2) 0.0159(9) Uani 1 1 d . . . . .
H35 H -0.224929 0.589008 0.624644 0.019 Uiso 1 1 calc R . . . .
C36 C -0.1145(4) 0.5085(4) 0.6924(3) 0.0168(9) Uani 1 1 d . . . . .
H36 H -0.184997 0.491453 0.719897 0.020 Uiso 1 1 calc R . . . .
C37 C 0.0148(4) 0.4755(4) 0.7090(2) 0.0123(9) Uani 1 1 d . . . . .
H37 H 0.030913 0.437466 0.748115 0.015 Uiso 1 1 calc R . . . .
C38 C 0.3314(4) 0.3724(4) 0.5902(2) 0.0131(9) Uani 1 1 d . . . . .
C39 C 0.4582(4) 0.3985(4) 0.5667(3) 0.0161(9) Uani 1 1 d . . . . .
H39 H 0.522697 0.461739 0.601059 0.019 Uiso 1 1 calc R . . . .
C40 C 0.4879(5) 0.3298(4) 0.4919(3) 0.0234(11) Uani 1 1 d . . . . .
H40 H 0.571953 0.347861 0.475979 0.028 Uiso 1 1 calc R . . . .
C41 C 0.3929(4) 0.2345(4) 0.4411(3) 0.0206(10) Uani 1 1 d . . . . .
H41 H 0.413122 0.188920 0.390990 0.025 Uiso 1 1 calc R . . . .
C42 C 0.2679(4) 0.2067(4) 0.4645(3) 0.0205(10) Uani 1 1 d . . . . .
H42 H 0.204772 0.141619 0.430599 0.025 Uiso 1 1 calc R . . . .
C43 C 0.2372(4) 0.2760(4) 0.5381(2) 0.0161(9) Uani 1 1 d . . . . .
H43 H 0.152500 0.257995 0.553327 0.019 Uiso 1 1 calc R . . . .
O3 O 0.2720(3) -0.2464(3) 0.38035(17) 0.0185(7) Uani 1 1 d . . . . .
O4 O 0.1059(3) -0.1421(3) 0.36089(19) 0.0366(9) Uani 1 1 d . . . . .
O5 O 0.2180(3) -0.2303(3) 0.26279(18) 0.0299(8) Uani 1 1 d . . . . .
N2 N 0.1987(4) -0.2057(3) 0.3343(2) 0.0202(8) 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
Ir1 P1 2.3298(11) . ?
Ir1 P2 2.3256(10) . ?
Ir1 N1 2.097(3) . ?
Ir1 C1 1.813(4) . ?
P1 C8 1.817(4) . ?
P1 C14 1.826(4) . ?
P1 C20 1.820(4) . ?
P2 C26 1.825(4) . ?
P2 C32 1.814(4) . ?
P2 C38 1.815(4) . ?
O1 C1 1.155(5) . ?
O2 H2 0.8200 . ?
O2 C7 1.410(5) . ?
N1 C2 1.355(5) . ?
N1 C6 1.342(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(5) . ?
C5 C6 1.380(5) . ?
C5 C7 1.507(6) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.390(5) . ?
C8 C13 1.393(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(6) . ?
C14 C19 1.396(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(5) . ?
C20 C25 1.384(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(5) . ?
C26 C31 1.394(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.380(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.386(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(5) . ?
C32 C37 1.395(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.370(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.395(5) . ?
C38 C43 1.392(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9300 . ?
O3 N2 1.254(4) . ?
O4 N2 1.250(4) . ?
O5 N2 1.252(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
P2 Ir1 P1 175.41(4) . . ?
N1 Ir1 P1 92.04(9) . . ?
N1 Ir1 P2 91.14(9) . . ?
C1 Ir1 P1 91.26(13) . . ?
C1 Ir1 P2 85.69(13) . . ?
C1 Ir1 N1 176.18(15) . . ?
C8 P1 Ir1 116.11(14) . . ?
C8 P1 C14 102.43(19) . . ?
C8 P1 C20 105.93(18) . . ?
C14 P1 Ir1 112.91(13) . . ?
C20 P1 Ir1 113.67(13) . . ?
C20 P1 C14 104.53(19) . . ?
C26 P2 Ir1 110.89(13) . . ?
C32 P2 Ir1 112.91(14) . . ?
C32 P2 C26 107.01(18) . . ?
C32 P2 C38 103.33(18) . . ?
C38 P2 Ir1 116.20(13) . . ?
C38 P2 C26 105.74(19) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Ir1 119.2(3) . . ?
C6 N1 Ir1 123.3(2) . . ?
C6 N1 C2 117.4(3) . . ?
O1 C1 Ir1 177.2(4) . . ?
N1 C2 H2A 118.8 . . ?
N1 C2 C3 122.3(4) . . ?
C3 C2 H2A 118.8 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C7 121.7(4) . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C7 120.5(4) . . ?
N1 C6 C5 123.8(4) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O2 C7 C5 114.2(3) . . ?
O2 C7 H7A 108.7 . . ?
O2 C7 H7B 108.7 . . ?
C5 C7 H7A 108.7 . . ?
C5 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 P1 120.3(3) . . ?
C9 C8 C13 118.8(4) . . ?
C13 C8 P1 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C15 C14 P1 119.6(3) . . ?
C15 C14 C19 118.2(4) . . ?
C19 C14 P1 122.1(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P1 118.6(3) . . ?
C25 C20 P1 122.2(3) . . ?
C25 C20 C21 119.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(4) . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 120.8(4) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P2 117.3(3) . . ?
C31 C26 P2 124.1(3) . . ?
C31 C26 C27 118.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 P2 121.3(3) . . ?
C37 C32 P2 119.7(3) . . ?
C37 C32 C33 119.0(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C39 C38 P2 122.4(3) . . ?
C43 C38 P2 118.5(3) . . ?
C43 C38 C39 119.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(4) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
O4 N2 O3 118.9(4) . . ?
O4 N2 O5 121.1(4) . . ?
O5 N2 O3 120.0(4) . . ?

_olex2_date_sample_data_collection 2019-05-23
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.088
_oxdiff_exptl_absorpt_empirical_full_min 0.404
####################################################################### 
# 
# 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_tj-20
_database_code_depnum_ccdc_archive 'CCDC 2013745'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_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         'C43 H37 N O2 P2 Rh, N O3'
_chemical_formula_sum            'C43 H37 N2 O5 P2 Rh'
_chemical_formula_weight         826.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C43H36N2O5P2Rh
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9080(4)
_cell_length_b                   11.2551(5)
_cell_length_c                   17.8041(7)
_cell_angle_alpha                108.050(4)
_cell_angle_beta                 95.964(3)
_cell_angle_gamma                94.620(4)
_cell_volume                     1864.11(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10339
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.5240
_cell_measurement_theta_min      2.8940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -25 0.0931
-1 -5 25 0.0931
-13 2 -8 0.1633
10 -3 15 0.1427
13 2 -9 0.2175
0 15 0 0.0164
0 -15 0 0.0010

_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 5.0000 -25.0000 0.6147 0.2312 -0.7494
-1.0000 -5.0000 25.0000 -0.6147 -0.2312 0.7494
-13.0000 2.0000 -8.0000 0.8911 0.3409 0.3714
10.0000 -3.0000 15.0000 -0.9152 -0.3714 -0.0380
13.0000 2.0000 -9.0000 -0.4263 -0.2070 -0.8521
0.0000 15.0000 -0.0002 0.2922 -0.9560 -0.0593
-0.0000 -15.0000 0.0002 -0.2922 0.9560 0.0593

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32240
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.853
_diffrn_reflns_theta_min         2.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  56.00   1.00   20.00    --   17.49 -99.00 -30.00   76
  2  ω    -50.00  44.00   1.00   20.00    --   17.49 -77.00 -30.00   94
  3  ω    -50.00  34.00   1.00   20.00    --   17.49 -57.00-150.00   84
  4  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00-150.00   94
  5  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00  60.00   94
  6  ω    -12.00  89.00   1.00   20.00    --   17.49  19.00-120.00  101
  7  ω     -9.00  85.00   1.00   20.00    --   17.49  77.00  90.00   94
  8  ω      1.00  85.00   1.00   20.00    --   17.49  57.00   0.00   84
  9  ω    -50.00 -25.00   1.00   20.00    --   17.49 -57.00  90.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0515456000
_diffrn_orient_matrix_UB_12      0.0194774000
_diffrn_orient_matrix_UB_13      -0.0227560000
_diffrn_orient_matrix_UB_21      -0.0219513000
_diffrn_orient_matrix_UB_22      -0.0637313000
_diffrn_orient_matrix_UB_23      -0.0228731000
_diffrn_orient_matrix_UB_31      -0.0460085000
_diffrn_orient_matrix_UB_32      -0.0039559000
_diffrn_orient_matrix_UB_33      0.0273457000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7741
_reflns_number_total             9518
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.891
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.053
_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)+(0.0284P)²+0.3171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0945
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.29171(2) 0.34037(2) 0.77772(2) 0.00907(6) Uani 1 1 d . . . . .
P1 P 0.27973(7) 0.23757(7) 0.87295(4) 0.01085(14) Uani 1 1 d . . . . .
P2 P 0.28927(7) 0.45313(7) 0.68793(4) 0.01059(14) Uani 1 1 d . . . . .
O1 O 0.2706(2) 0.58750(19) 0.89586(11) 0.0256(5) Uani 1 1 d . . . . .
O2 O 0.1413(2) -0.24351(18) 0.51159(11) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.167418 -0.243869 0.469310 0.034 Uiso 1 1 calc GR . . . .
N1 N 0.3162(2) 0.1741(2) 0.68733(12) 0.0103(4) Uani 1 1 d . . . . .
C1 C 0.2781(3) 0.4903(3) 0.85187(16) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.2124(3) 0.0832(3) 0.65054(15) 0.0130(6) Uani 1 1 d . . . . .
H2A H 0.126359 0.094079 0.666201 0.016 Uiso 1 1 calc R . . . .
C3 C 0.2272(3) -0.0258(2) 0.59054(15) 0.0127(5) Uani 1 1 d . . . . .
C4 C 0.3570(3) -0.0399(3) 0.56773(16) 0.0163(6) Uani 1 1 d . . . . .
H4 H 0.371602 -0.112091 0.528060 0.020 Uiso 1 1 calc R . . . .
C5 C 0.4631(3) 0.0534(3) 0.60416(15) 0.0147(6) Uani 1 1 d . . . . .
H5 H 0.549924 0.044895 0.589238 0.018 Uiso 1 1 calc R . . . .
C6 C 0.4399(3) 0.1594(3) 0.66286(15) 0.0125(5) Uani 1 1 d . . . . .
H6 H 0.511798 0.223001 0.686414 0.015 Uiso 1 1 calc R . . . .
C7 C 0.1059(3) -0.1234(3) 0.55118(17) 0.0202(6) Uani 1 1 d . . . . .
H7A H 0.049639 -0.130112 0.591444 0.024 Uiso 1 1 calc R . . . .
H7B H 0.051459 -0.094980 0.513018 0.024 Uiso 1 1 calc R . . . .
C8 C 0.4412(3) 0.1968(3) 0.91130(16) 0.0138(6) Uani 1 1 d . . . . .
C9 C 0.5491(3) 0.1849(3) 0.86668(16) 0.0172(6) Uani 1 1 d . . . . .
H9 H 0.538410 0.197483 0.817297 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6728(3) 0.1541(3) 0.89519(17) 0.0214(7) Uani 1 1 d . . . . .
H10 H 0.744609 0.146541 0.864908 0.026 Uiso 1 1 calc R . . . .
C11 C 0.6897(3) 0.1348(3) 0.96822(17) 0.0211(7) Uani 1 1 d . . . . .
H11 H 0.772565 0.114196 0.987280 0.025 Uiso 1 1 calc R . . . .
C12 C 0.5822(3) 0.1465(3) 1.01303(18) 0.0227(7) Uani 1 1 d . . . . .
H12 H 0.592999 0.133347 1.062266 0.027 Uiso 1 1 calc R . . . .
C13 C 0.4588(3) 0.1775(3) 0.98488(16) 0.0180(6) Uani 1 1 d . . . . .
H13 H 0.387320 0.185406 1.015404 0.022 Uiso 1 1 calc R . . . .
C14 C 0.2162(3) 0.3282(3) 0.96374(15) 0.0137(6) Uani 1 1 d . . . . .
C15 C 0.2995(3) 0.4329(3) 1.01614(17) 0.0242(7) Uani 1 1 d . . . . .
H15 H 0.387697 0.451335 1.006115 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2531(4) 0.5094(3) 1.08259(17) 0.0270(7) Uani 1 1 d . . . . .
H16 H 0.309821 0.579160 1.116812 0.032 Uiso 1 1 calc R . . . .
C17 C 0.1237(4) 0.4831(3) 1.09841(18) 0.0325(8) Uani 1 1 d . . . . .
H17 H 0.091836 0.536038 1.142619 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0407(4) 0.3782(4) 1.0488(2) 0.0413(10) Uani 1 1 d . . . . .
H18 H -0.046152 0.358891 1.060295 0.050 Uiso 1 1 calc R . . . .
C19 C 0.0870(3) 0.3010(3) 0.98128(18) 0.0287(8) Uani 1 1 d . . . . .
H19 H 0.030414 0.230504 0.947744 0.034 Uiso 1 1 calc R . . . .
C20 C 0.1648(3) 0.0917(3) 0.83777(15) 0.0132(5) Uani 1 1 d . . . . .
C21 C 0.0349(3) 0.0917(3) 0.79879(15) 0.0166(6) Uani 1 1 d . . . . .
H21 H 0.009660 0.165287 0.790986 0.020 Uiso 1 1 calc R . . . .
C22 C -0.0563(3) -0.0170(3) 0.77175(16) 0.0207(6) Uani 1 1 d . . . . .
H22 H -0.143024 -0.015761 0.746638 0.025 Uiso 1 1 calc R . . . .
C23 C -0.0193(3) -0.1273(3) 0.78178(17) 0.0248(7) Uani 1 1 d . . . . .
H23 H -0.081050 -0.200152 0.763480 0.030 Uiso 1 1 calc R . . . .
C24 C 0.1097(3) -0.1293(3) 0.81910(18) 0.0268(7) Uani 1 1 d . . . . .
H24 H 0.135035 -0.203729 0.825474 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2013(3) -0.0204(3) 0.84703(16) 0.0186(6) Uani 1 1 d . . . . .
H25 H 0.287920 -0.022179 0.872138 0.022 Uiso 1 1 calc R . . . .
C26 C 0.4091(3) 0.5969(3) 0.72671(15) 0.0133(6) Uani 1 1 d . . . . .
C27 C 0.5353(3) 0.5891(3) 0.76692(16) 0.0181(6) Uani 1 1 d . . . . .
H27 H 0.555835 0.512131 0.771294 0.022 Uiso 1 1 calc R . . . .
C28 C 0.6300(3) 0.6949(3) 0.80031(17) 0.0209(6) Uani 1 1 d . . . . .
H28 H 0.713822 0.688578 0.826723 0.025 Uiso 1 1 calc R . . . .
C29 C 0.6004(3) 0.8096(3) 0.79449(16) 0.0203(6) Uani 1 1 d . . . . .
H29 H 0.663935 0.880661 0.817033 0.024 Uiso 1 1 calc R . . . .
C30 C 0.4761(3) 0.8185(3) 0.75510(16) 0.0201(6) Uani 1 1 d . . . . .
H30 H 0.456340 0.895932 0.751185 0.024 Uiso 1 1 calc R . . . .
C31 C 0.3803(3) 0.7133(3) 0.72127(16) 0.0172(6) Uani 1 1 d . . . . .
H31 H 0.296822 0.720485 0.694915 0.021 Uiso 1 1 calc R . . . .
C32 C 0.1217(3) 0.5000(2) 0.66657(15) 0.0107(5) Uani 1 1 d . . . . .
C33 C 0.0170(3) 0.4754(3) 0.70759(15) 0.0143(6) Uani 1 1 d . . . . .
H33 H 0.033770 0.436780 0.746302 0.017 Uiso 1 1 calc R . . . .
C34 C -0.1126(3) 0.5078(3) 0.69140(16) 0.0168(6) Uani 1 1 d . . . . .
H34 H -0.182817 0.489807 0.718447 0.020 Uiso 1 1 calc R . . . .
C35 C -0.1364(3) 0.5676(3) 0.63423(16) 0.0179(6) Uani 1 1 d . . . . .
H35 H -0.222369 0.591349 0.623897 0.021 Uiso 1 1 calc R . . . .
C36 C -0.0328(3) 0.5916(3) 0.59303(15) 0.0157(6) Uani 1 1 d . . . . .
H36 H -0.049404 0.631009 0.554749 0.019 Uiso 1 1 calc R . . . .
C37 C 0.0956(3) 0.5573(3) 0.60820(15) 0.0135(6) Uani 1 1 d . . . . .
H37 H 0.164572 0.572511 0.579507 0.016 Uiso 1 1 calc R . . . .
C38 C 0.3322(3) 0.3726(2) 0.58946(15) 0.0122(5) Uani 1 1 d . . . . .
C39 C 0.2380(3) 0.2752(3) 0.53824(16) 0.0160(6) Uani 1 1 d . . . . .
H39 H 0.154248 0.256564 0.553815 0.019 Uiso 1 1 calc R . . . .
C40 C 0.2685(3) 0.2062(3) 0.46451(16) 0.0197(6) Uani 1 1 d . . . . .
H40 H 0.205562 0.140854 0.430783 0.024 Uiso 1 1 calc R . . . .
C41 C 0.3923(3) 0.2340(3) 0.44063(17) 0.0214(7) Uani 1 1 d . . . . .
H41 H 0.411707 0.188424 0.390491 0.026 Uiso 1 1 calc R . . . .
C42 C 0.4870(3) 0.3292(3) 0.49104(17) 0.0237(7) Uani 1 1 d . . . . .
H42 H 0.570216 0.347859 0.474903 0.028 Uiso 1 1 calc R . . . .
C43 C 0.4579(3) 0.3977(3) 0.56633(17) 0.0187(6) Uani 1 1 d . . . . .
H43 H 0.522830 0.460143 0.600973 0.022 Uiso 1 1 calc R . . . .
O3 O 0.27392(19) -0.24795(19) 0.37896(11) 0.0207(5) Uani 1 1 d . . . . .
O4 O 0.1062(2) -0.1455(2) 0.35870(13) 0.0391(6) Uani 1 1 d . . . . .
O5 O 0.2180(2) -0.2342(2) 0.26105(11) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.1992(2) -0.2090(2) 0.33270(14) 0.0211(5) 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
Rh1 P1 2.3373(7) . ?
Rh1 P2 2.3285(7) . ?
Rh1 N1 2.107(2) . ?
Rh1 C1 1.817(3) . ?
P1 C8 1.822(3) . ?
P1 C14 1.828(3) . ?
P1 C20 1.816(3) . ?
P2 C26 1.825(3) . ?
P2 C32 1.820(2) . ?
P2 C38 1.819(3) . ?
O1 C1 1.144(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.409(3) . ?
N1 C2 1.345(3) . ?
N1 C6 1.348(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.384(4) . ?
C3 C4 1.395(4) . ?
C3 C7 1.509(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.387(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(4) . ?
C14 C19 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(3) . ?
C20 C25 1.392(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.398(3) . ?
C26 C31 1.393(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.379(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(4) . ?
C32 C37 1.396(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.394(4) . ?
C38 C43 1.386(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.379(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(4) . ?
C43 H43 0.9300 . ?
O3 N2 1.252(3) . ?
O4 N2 1.251(3) . ?
O5 N2 1.255(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
P2 Rh1 P1 175.02(2) . . ?
N1 Rh1 P1 92.84(6) . . ?
N1 Rh1 P2 91.10(6) . . ?
C1 Rh1 P1 90.92(8) . . ?
C1 Rh1 P2 85.26(8) . . ?
C1 Rh1 N1 175.66(10) . . ?
C8 P1 Rh1 115.82(9) . . ?
C8 P1 C14 102.76(12) . . ?
C14 P1 Rh1 114.33(8) . . ?
C20 P1 Rh1 113.34(8) . . ?
C20 P1 C8 105.50(12) . . ?
C20 P1 C14 103.76(13) . . ?
C26 P2 Rh1 111.12(8) . . ?
C32 P2 Rh1 112.52(9) . . ?
C32 P2 C26 106.97(12) . . ?
C38 P2 Rh1 116.69(8) . . ?
C38 P2 C26 105.41(12) . . ?
C38 P2 C32 103.34(11) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Rh1 122.88(17) . . ?
C2 N1 C6 118.1(2) . . ?
C6 N1 Rh1 119.00(18) . . ?
O1 C1 Rh1 176.7(2) . . ?
N1 C2 H2A 118.3 . . ?
N1 C2 C3 123.3(2) . . ?
C3 C2 H2A 118.3 . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C7 120.5(2) . . ?
C4 C3 C7 122.1(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O2 C7 C3 113.9(2) . . ?
O2 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C3 C7 H7A 108.8 . . ?
C3 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 P1 119.84(19) . . ?
C9 C8 C13 119.0(2) . . ?
C13 C8 P1 121.2(2) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 118.6(2) . . ?
C19 C14 P1 123.0(2) . . ?
C19 C14 C15 118.3(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.5(3) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 118.5(2) . . ?
C25 C20 P1 122.8(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 117.2(2) . . ?
C31 C26 P2 124.1(2) . . ?
C31 C26 C27 118.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 P2 119.37(18) . . ?
C33 C32 C37 119.3(2) . . ?
C37 C32 P2 121.3(2) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(2) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 117.8(2) . . ?
C43 C38 P2 122.6(2) . . ?
C43 C38 C39 119.4(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.1(3) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O3 N2 O5 119.9(2) . . ?
O4 N2 O3 119.3(2) . . ?
O4 N2 O5 120.8(2) . . ?

_olex2_date_sample_data_collection 2019-05-28
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.599
_oxdiff_exptl_absorpt_empirical_full_min 0.396
####################################################################### 
# 
# 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_tj-17
_database_code_depnum_ccdc_archive 'CCDC 2013742'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-07-02 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_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         'C43 H37 N O2 P2 Rh, N O3, C3 H3'
_chemical_formula_sum            'C46 H40 N2 O5 P2 Rh'
_chemical_formula_weight         865.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H39N2O5P2Rh
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   23.44630(10)
_cell_length_b                   16.82500(10)
_cell_length_c                   21.39890(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.0310(10)
_cell_angle_gamma                90
_cell_volume                     7930.87(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32049
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.8390
_cell_measurement_theta_min      3.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3560
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 13 0.0506
0 0 -13 0.0506
13 1 -11 0.0474
-13 -1 11 0.0474
8 -8 -9 0.1107
-8 8 9 0.1107
8 8 -7 0.1233
-8 -8 7 0.1233
-14 0 0 0.0417
15 0 -4 0.0512

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.095
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.0000 13.0000 0.3391 -0.5887 0.7283
0.0001 -0.0000 -13.0000 -0.3391 0.5887 -0.7283
13.0000 1.0000 -11.0000 -0.8679 -0.1938 -0.4792
-13.0000 -1.0000 11.0000 0.8679 0.1938 0.4792
8.0001 -8.0000 -9.0000 -0.9133 0.4619 0.1175
-8.0001 8.0000 9.0000 0.9133 -0.4619 -0.1175
8.0000 8.0000 -7.0000 -0.2650 -0.5204 -0.7684
-8.0000 -8.0000 7.0000 0.2650 0.5204 0.7684
-14.0000 -0.0000 -0.0000 0.6658 0.6852 -0.2147
15.0000 0.0000 -4.0000 -0.8177 -0.5529 0.0060

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46102
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.263
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  35.00   1.00    1.00    --  -36.45  19.00  60.00  101
  2  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00-120.00   88
  3  ω     23.00  90.00   1.00    1.00    --   36.45-125.00 150.00   67
  4  ω     20.00 104.00   1.00    1.00    --   36.45  57.00-150.00   84
  5  ω     23.00  90.00   1.00    1.00    --   36.45-125.00   0.00   67
  6  ω     40.00 126.00   1.00    2.83    --  108.65 -45.00-150.00   86
  7  ω     91.00 177.00   1.00    2.83    --  108.65  45.00   0.00   86
  8  ω    100.00 178.00   1.00    2.83    --  108.65 111.00   0.00   78
  9  ω     40.00 126.00   1.00    2.83    --  108.65 -45.00  60.00   86
 10  ω     39.00 109.00   1.00    2.83    --  108.65 -94.00  60.00   70
 11  ω     39.00 115.00   1.00    2.83    --  108.65-111.00  30.00   76
 12  ω     39.00 109.00   1.00    2.83    --  108.65 -94.00-120.00   70
 13  ω     70.00 178.00   1.00    2.83    --  108.65  15.00 120.00  108
 14  ω   -106.00 -18.00   1.00    1.00    --  -36.45 -38.00  90.00   88
 15  ω    -55.00  33.00   1.00    1.00    --  -36.45  38.00-150.00   88
 16  ω   -104.00 -10.00   1.00    1.00    --  -36.45 -77.00  60.00   94
 17  ω     82.00 176.00   1.00    2.83    --  108.65  77.00 150.00   94
 18  ω     87.00 178.00   1.00    2.83    --  108.65  30.00 -60.00   91
 19  ω     82.00 176.00   1.00    2.83    --  108.65  77.00-150.00   94
 20  ω     39.00 109.00   1.00    2.83    --  108.65 -94.00 150.00   70
 21  ω     91.00 177.00   1.00    2.83    --  108.65  45.00  30.00   86
 22  ω     70.00 178.00   1.00    2.83    --  108.65  15.00-120.00  108
 23  ω    -55.00  33.00   1.00    1.00    --  -36.45  38.00 120.00   88
 24  ω   -104.00 -20.00   1.00    1.00    --  -36.45 -57.00 -30.00   84
 25  ω    -53.00  31.00   1.00    1.00    --  -36.45  57.00 -90.00   84
 26  ω     82.00 176.00   1.00    2.83    --  108.65  77.00-120.00   94
 27  ω     87.00 178.00   1.00    2.83    --  108.65  30.00 150.00   91
 28  ω     82.00 120.00   1.00    2.83    --  108.65  77.00  30.00   38
 29  ω     91.00 177.00   1.00    2.83    --  108.65  45.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0475586000
_diffrn_orient_matrix_UB_12      0.0372569000
_diffrn_orient_matrix_UB_13      0.0260857000
_diffrn_orient_matrix_UB_21      -0.0489393000
_diffrn_orient_matrix_UB_22      -0.0557360000
_diffrn_orient_matrix_UB_23      -0.0452855000
_diffrn_orient_matrix_UB_31      0.0153383000
_diffrn_orient_matrix_UB_32      -0.0623716000
_diffrn_orient_matrix_UB_33      0.0560214000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7755
_reflns_number_total             7785
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.781
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+24.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0669
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.75690(2) 0.59606(2) 0.36666(2) 0.01181(5) Uani 1 1 d . . . . .
P1 P 0.86108(2) 0.57708(3) 0.41214(3) 0.01306(11) Uani 1 1 d . . . . .
P2 P 0.65216(2) 0.58511(3) 0.33498(2) 0.01178(10) Uani 1 1 d . . . . .
O1 O 0.75780(8) 0.63889(13) 0.50196(8) 0.0353(5) Uani 1 1 d . . . . .
O2 O 0.71409(12) 0.33841(14) 0.19574(12) 0.0535(6) Uani 1 1 d . . . . .
H2 H 0.737235 0.323419 0.232033 0.080 Uiso 1 1 calc GR . . . .
N1 N 0.75700(8) 0.56716(11) 0.27135(9) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.75768(10) 0.62271(15) 0.44980(11) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.76456(10) 0.62483(15) 0.23117(11) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.769596 0.677024 0.246399 0.026 Uiso 1 1 calc R . . . .
C3 C 0.76507(11) 0.60871(18) 0.16788(12) 0.0302(6) Uani 1 1 d . . . . .
H3 H 0.769978 0.649451 0.140790 0.036 Uiso 1 1 calc R . . . .
C4 C 0.75818(12) 0.5314(2) 0.14588(12) 0.0346(7) Uani 1 1 d . . . . .
H4 H 0.758573 0.519416 0.103611 0.042 Uiso 1 1 calc R . . . .
C5 C 0.75068(11) 0.47154(17) 0.18656(13) 0.0307(6) Uani 1 1 d . . . . .
C6 C 0.75009(10) 0.49220(15) 0.24925(12) 0.0211(5) Uani 1 1 d . . . . .
H6 H 0.744678 0.452389 0.276846 0.025 Uiso 1 1 calc R . . . .
C7 C 0.74588(16) 0.3864(2) 0.16520(18) 0.0498(9) Uani 1 1 d . . . . .
H7A H 0.725705 0.383875 0.117380 0.060 Uiso 1 1 calc R . . . .
H7B H 0.786458 0.365001 0.175183 0.060 Uiso 1 1 calc R . . . .
C8 C 0.90773(10) 0.66509(13) 0.44118(10) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.87936(11) 0.73889(14) 0.43301(11) 0.0207(5) Uani 1 1 d . . . . .
H9 H 0.837239 0.742096 0.415802 0.025 Uiso 1 1 calc R . . . .
C10 C 0.91384(12) 0.80789(15) 0.45051(13) 0.0277(5) Uani 1 1 d . . . . .
H10 H 0.894696 0.857141 0.444338 0.033 Uiso 1 1 calc R . . . .
C11 C 0.97638(12) 0.80359(16) 0.47701(13) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.999168 0.849899 0.489111 0.035 Uiso 1 1 calc R . . . .
C12 C 1.00530(11) 0.73046(16) 0.48563(12) 0.0255(5) Uani 1 1 d . . . . .
H12 H 1.047390 0.727687 0.503970 0.031 Uiso 1 1 calc R . . . .
C13 C 0.97142(10) 0.66155(15) 0.46688(11) 0.0203(5) Uani 1 1 d . . . . .
H13 H 0.990931 0.612671 0.471326 0.024 Uiso 1 1 calc R . . . .
C14 C 0.87526(10) 0.50717(14) 0.48089(11) 0.0182(4) Uani 1 1 d . . . . .
C15 C 0.92451(10) 0.51223(15) 0.54028(11) 0.0201(5) Uani 1 1 d . . . . .
H15 H 0.953192 0.552315 0.546144 0.024 Uiso 1 1 calc R . . . .
C16 C 0.93055(11) 0.45726(17) 0.59053(12) 0.0274(6) Uani 1 1 d . . . . .
H16 H 0.963053 0.461231 0.630291 0.033 Uiso 1 1 calc R . . . .
C17 C 0.88867(13) 0.39658(17) 0.58207(13) 0.0325(6) Uani 1 1 d . . . . .
H17 H 0.893125 0.360035 0.616022 0.039 Uiso 1 1 calc R . . . .
C18 C 0.83995(14) 0.39033(17) 0.52277(14) 0.0350(6) Uani 1 1 d . . . . .
H18 H 0.812065 0.349191 0.516613 0.042 Uiso 1 1 calc R . . . .
C19 C 0.83325(12) 0.44582(16) 0.47293(13) 0.0299(6) Uani 1 1 d . . . . .
H19 H 0.800267 0.442155 0.433572 0.036 Uiso 1 1 calc R . . . .
C20 C 0.89359(9) 0.53089(13) 0.35495(11) 0.0154(4) Uani 1 1 d . . . . .
C21 C 0.89615(10) 0.44871(14) 0.34860(12) 0.0211(5) Uani 1 1 d . . . . .
H21 H 0.887052 0.415389 0.378576 0.025 Uiso 1 1 calc R . . . .
C22 C 0.91249(10) 0.41666(15) 0.29690(13) 0.0259(5) Uani 1 1 d . . . . .
H22 H 0.913733 0.361817 0.292129 0.031 Uiso 1 1 calc R . . . .
C23 C 0.92681(10) 0.46599(16) 0.25285(12) 0.0260(5) Uani 1 1 d . . . . .
H23 H 0.937661 0.444254 0.218556 0.031 Uiso 1 1 calc R . . . .
C24 C 0.92508(10) 0.54750(16) 0.25957(12) 0.0231(5) Uani 1 1 d . . . . .
H24 H 0.935444 0.580620 0.230347 0.028 Uiso 1 1 calc R . . . .
C25 C 0.90781(10) 0.57986(14) 0.31006(11) 0.0176(4) Uani 1 1 d . . . . .
H25 H 0.905744 0.634758 0.313879 0.021 Uiso 1 1 calc R . . . .
C26 C 0.60940(9) 0.55635(13) 0.24963(10) 0.0130(4) Uani 1 1 d . . . . .
C27 C 0.57259(10) 0.48940(13) 0.23187(11) 0.0168(4) Uani 1 1 d . . . . .
H27 H 0.569533 0.454856 0.264504 0.020 Uiso 1 1 calc R . . . .
C28 C 0.54034(10) 0.47424(14) 0.16517(11) 0.0196(5) Uani 1 1 d . . . . .
H28 H 0.515247 0.429891 0.153321 0.024 Uiso 1 1 calc R . . . .
C29 C 0.54542(10) 0.52487(14) 0.11630(11) 0.0195(5) Uani 1 1 d . . . . .
H29 H 0.523962 0.514244 0.071766 0.023 Uiso 1 1 calc R . . . .
C30 C 0.58248(10) 0.59143(13) 0.13371(11) 0.0171(4) Uani 1 1 d . . . . .
H30 H 0.585911 0.625332 0.100854 0.020 Uiso 1 1 calc R . . . .
C31 C 0.61438(9) 0.60735(13) 0.20013(10) 0.0142(4) Uani 1 1 d . . . . .
H31 H 0.639131 0.652022 0.211789 0.017 Uiso 1 1 calc R . . . .
C32 C 0.61096(9) 0.67144(12) 0.34753(10) 0.0132(4) Uani 1 1 d . . . . .
C33 C 0.64178(10) 0.74240(14) 0.37030(11) 0.0188(4) Uani 1 1 d . . . . .
H33 H 0.683486 0.745059 0.379503 0.023 Uiso 1 1 calc R . . . .
C34 C 0.61072(11) 0.80894(14) 0.37930(12) 0.0217(5) Uani 1 1 d . . . . .
H34 H 0.631580 0.855946 0.394970 0.026 Uiso 1 1 calc R . . . .
C35 C 0.54853(10) 0.80533(13) 0.36490(11) 0.0193(4) Uani 1 1 d . . . . .
H35 H 0.527588 0.850141 0.370552 0.023 Uiso 1 1 calc R . . . .
C36 C 0.51739(10) 0.73514(14) 0.34210(12) 0.0193(4) Uani 1 1 d . . . . .
H36 H 0.475676 0.732872 0.332907 0.023 Uiso 1 1 calc R . . . .
C37 C 0.54817(10) 0.66846(13) 0.33298(11) 0.0168(4) Uani 1 1 d . . . . .
H37 H 0.527066 0.621648 0.317173 0.020 Uiso 1 1 calc R . . . .
C38 C 0.64065(9) 0.50753(13) 0.38876(10) 0.0154(4) Uani 1 1 d . . . . .
C39 C 0.62021(10) 0.52497(15) 0.44107(11) 0.0219(5) Uani 1 1 d . . . . .
H39 H 0.605232 0.575359 0.444459 0.026 Uiso 1 1 calc R . . . .
C40 C 0.62210(12) 0.46731(17) 0.48829(13) 0.0296(6) Uani 1 1 d . . . . .
H40 H 0.608860 0.479553 0.523450 0.035 Uiso 1 1 calc R . . . .
C41 C 0.64361(12) 0.39166(17) 0.48327(13) 0.0302(6) Uani 1 1 d . . . . .
H41 H 0.644525 0.353109 0.514746 0.036 Uiso 1 1 calc R . . . .
C42 C 0.66376(11) 0.37379(15) 0.43099(13) 0.0268(5) Uani 1 1 d . . . . .
H42 H 0.678117 0.323088 0.427377 0.032 Uiso 1 1 calc R . . . .
C43 C 0.66254(11) 0.43125(14) 0.38421(12) 0.0211(5) Uani 1 1 d . . . . .
H43 H 0.676398 0.418999 0.349498 0.025 Uiso 1 1 calc R . . . .
O3 O 0.65508(13) 0.24203(14) 0.59662(14) 0.0720(9) Uani 1 1 d . . . . .
O4 O 0.68256(11) 0.21610(13) 0.70018(14) 0.0516(6) Uani 1 1 d . . . . .
O5 O 0.74412(11) 0.19253(14) 0.64876(13) 0.0516(6) Uani 1 1 d . . . . .
N2 N 0.69385(11) 0.21727(13) 0.64634(13) 0.0360(6) Uani 1 1 d . . . . .
C44 C 1.0633(2) 0.77336(19) 0.27726(18) 0.0646(12) Uani 1 1 d . . . . .
H44 H 1.105452 0.773355 0.294819 0.077 Uiso 1 1 calc R . . . .
C45 C 1.0296(2) 0.77363(19) 0.31855(17) 0.0613(12) Uani 1 1 d . . . . .
H45 H 1.049019 0.774170 0.364428 0.074 Uiso 1 1 calc R . . . .
C46 C 0.9669(3) 0.77310(18) 0.29217(17) 0.0633(13) Uani 1 1 d . . . . .
H46 H 0.944459 0.772560 0.320512 0.076 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 2.3209(5) . ?
Rh1 P2 2.3203(5) . ?
Rh1 N1 2.0975(18) . ?
Rh1 C1 1.829(2) . ?
P1 C8 1.819(2) . ?
P1 C14 1.823(2) . ?
P1 C20 1.823(2) . ?
P2 C26 1.822(2) . ?
P2 C32 1.815(2) . ?
P2 C38 1.820(2) . ?
O1 C1 1.148(3) . ?
O2 H2 0.8200 . ?
O2 C7 1.403(4) . ?
N1 C2 1.348(3) . ?
N1 C6 1.337(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 C6 1.390(3) . ?
C5 C7 1.497(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.391(3) . ?
C8 C13 1.405(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(3) . ?
C20 C25 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(3) . ?
C26 C31 1.399(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.394(3) . ?
C32 C37 1.397(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(3) . ?
C38 C43 1.398(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.388(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9300 . ?
O3 N2 1.212(3) . ?
O4 N2 1.267(3) . ?
O5 N2 1.234(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.372(6) . ?
C44 C46 1.410(5) 2_755 ?
C45 H45 0.9300 . ?
C45 C46 1.382(6) . ?
C46 H46 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
P2 Rh1 P1 165.49(2) . . ?
N1 Rh1 P1 91.39(5) . . ?
N1 Rh1 P2 92.93(5) . . ?
C1 Rh1 P1 88.13(7) . . ?
C1 Rh1 P2 87.74(7) . . ?
C1 Rh1 N1 179.01(10) . . ?
C8 P1 Rh1 117.03(7) . . ?
C8 P1 C14 109.11(10) . . ?
C8 P1 C20 103.63(10) . . ?
C14 P1 Rh1 107.58(7) . . ?
C20 P1 Rh1 113.53(7) . . ?
C20 P1 C14 105.32(10) . . ?
C26 P2 Rh1 118.54(7) . . ?
C32 P2 Rh1 117.19(7) . . ?
C32 P2 C26 102.88(9) . . ?
C32 P2 C38 106.18(10) . . ?
C38 P2 Rh1 104.09(7) . . ?
C38 P2 C26 107.07(10) . . ?
C7 O2 H2 109.5 . . ?
C2 N1 Rh1 119.84(16) . . ?
C6 N1 Rh1 121.48(16) . . ?
C6 N1 C2 118.7(2) . . ?
O1 C1 Rh1 179.4(2) . . ?
N1 C2 H2A 119.0 . . ?
N1 C2 C3 122.0(2) . . ?
C3 C2 H2A 119.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C7 121.2(3) . . ?
C6 C5 C7 120.6(3) . . ?
N1 C6 C5 122.5(2) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
O2 C7 C5 113.9(3) . . ?
O2 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C5 C7 H7A 108.8 . . ?
C5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 P1 118.56(17) . . ?
C9 C8 C13 119.0(2) . . ?
C13 C8 P1 122.23(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 124.08(18) . . ?
C19 C14 P1 116.90(17) . . ?
C19 C14 C15 119.0(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P1 122.06(18) . . ?
C25 C20 P1 117.76(16) . . ?
C25 C20 C21 119.5(2) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 124.46(16) . . ?
C27 C26 C31 119.67(19) . . ?
C31 C26 P2 115.86(16) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C33 C32 P2 119.91(16) . . ?
C33 C32 C37 119.3(2) . . ?
C37 C32 P2 120.79(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C39 C38 P2 121.59(18) . . ?
C39 C38 C43 119.0(2) . . ?
C43 C38 P2 118.47(16) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
O3 N2 O4 118.4(3) . . ?
O3 N2 O5 124.8(3) . . ?
O5 N2 O4 116.8(3) . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C46 119.1(4) . 2_755 ?
C46 C44 H44 120.4 2_755 . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C46 H46 119.6 2_755 . ?
C45 C46 C44 120.7(4) . 2_755 ?
C45 C46 H46 119.6 . . ?

_olex2_date_sample_data_collection 2019-05-22
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.151
_oxdiff_exptl_absorpt_empirical_full_min 0.875
