# Electronic Supplementary Material (ESI) for ChemComm.
# 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_AK-001
_database_code_depnum_ccdc_archive 'CCDC 1993242'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H41 N2 P2, C7 H8, Cl'
_chemical_formula_sum            'C42 H49 Cl N2 P2'
_chemical_formula_weight         679.22

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'
P P 0.2955 0.4335 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   23.6941(5)
_cell_length_b                   10.0307(3)
_cell_length_c                   15.1078(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.655(2)
_cell_angle_gamma                90
_cell_volume                     3583.36(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.95(10)
_cell_measurement_reflns_used    3961
_cell_measurement_theta_min      3.7130
_cell_measurement_theta_max      75.5640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    2.026
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  1.000
_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.
;
_diffrn_ambient_temperature      99.95(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            7873
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         72.121
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3532
_reflns_number_gt                3203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+2.7549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3532
_refine_ls_number_parameters     246
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40996(5) 0.17671(11) 0.29022(7) 0.0131(2) Uani 1 1 d . . . . .
P1 P 0.43793(2) 0.08244(3) 0.21330(2) 0.01118(11) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.59865(5) 0.250000 0.02000(13) Uani 1 2 d S T P . .
C1 C 0.500000 0.00817(19) 0.250000 0.0132(4) Uani 1 2 d S T P . .
H1 H 0.500000 -0.086540 0.250001 0.016 Uiso 1 2 calc R U P . .
C2 C 0.35664(6) 0.24924(14) 0.26761(9) 0.0161(3) Uani 1 1 d . . . . .
H2A H 0.324000 0.189794 0.275589 0.019 Uiso 1 1 calc R U . . .
H2AB H 0.355300 0.277685 0.204767 0.019 Uiso 1 1 calc R U . . .
C3 C 0.35317(6) 0.37098(15) 0.32744(10) 0.0194(3) Uani 1 1 d . . . . .
H3A H 0.317225 0.418853 0.312944 0.023 Uiso 1 1 calc R U . . .
H3AB H 0.384759 0.432472 0.317104 0.023 Uiso 1 1 calc R U . . .
C4 C 0.35623(6) 0.32850(15) 0.42479(9) 0.0194(3) Uani 1 1 d . . . . .
H4A H 0.357354 0.408576 0.463164 0.023 Uiso 1 1 calc R U . . .
H4AB H 0.322045 0.276520 0.436880 0.023 Uiso 1 1 calc R U . . .
C5 C 0.40893(6) 0.24384(15) 0.44631(9) 0.0178(3) Uani 1 1 d . . . . .
H5A H 0.443087 0.299890 0.442549 0.021 Uiso 1 1 calc R U . . .
H5AB H 0.408394 0.209776 0.507751 0.021 Uiso 1 1 calc R U . . .
C6 C 0.41174(6) 0.12688(14) 0.38241(9) 0.0153(3) Uani 1 1 d . . . . .
H6A H 0.447125 0.076209 0.395685 0.018 Uiso 1 1 calc R U . . .
H6AB H 0.379429 0.066164 0.389734 0.018 Uiso 1 1 calc R U . . .
C7 C 0.44191(5) 0.19294(14) 0.11959(9) 0.0134(3) Uani 1 1 d . . . . .
C8 C 0.44344(6) 0.13654(15) 0.03508(9) 0.0170(3) Uani 1 1 d . . . . .
H8 H 0.441953 0.042435 0.028217 0.020 Uiso 1 1 calc R U . . .
C9 C 0.44712(6) 0.21764(16) -0.03878(9) 0.0191(3) Uani 1 1 d . . . . .
H9 H 0.448995 0.178944 -0.095913 0.023 Uiso 1 1 calc R U . . .
C10 C 0.44806(6) 0.35586(16) -0.02916(10) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.449031 0.411525 -0.079912 0.023 Uiso 1 1 calc R U . . .
C11 C 0.44758(6) 0.41212(14) 0.05504(10) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.448609 0.506291 0.061632 0.022 Uiso 1 1 calc R U . . .
C12 C 0.44561(5) 0.33117(14) 0.12964(9) 0.0149(3) Uani 1 1 d . . . . .
H12 H 0.446768 0.369783 0.187150 0.018 Uiso 1 1 calc R U . . .
C13 C 0.38818(5) -0.04709(14) 0.17730(9) 0.0137(3) Uani 1 1 d . . . . .
C14 C 0.33863(6) -0.00955(15) 0.12756(9) 0.0172(3) Uani 1 1 d . . . . .
H14 H 0.333465 0.080441 0.109197 0.021 Uiso 1 1 calc R U . . .
C15 C 0.29714(6) -0.10378(16) 0.10515(10) 0.0200(3) Uani 1 1 d . . . . .
H15 H 0.263691 -0.078043 0.071449 0.024 Uiso 1 1 calc R U . . .
C16 C 0.30447(6) -0.23551(15) 0.13190(10) 0.0205(3) Uani 1 1 d . . . . .
H16 H 0.275851 -0.299513 0.117117 0.025 Uiso 1 1 calc R U . . .
C17 C 0.35348(6) -0.27347(15) 0.18010(10) 0.0205(3) Uani 1 1 d . . . . .
H17 H 0.358687 -0.363934 0.197370 0.025 Uiso 1 1 calc R U . . .
C18 C 0.39521(6) -0.17980(14) 0.20344(9) 0.0171(3) Uani 1 1 d . . . . .
H18 H 0.428518 -0.206307 0.237209 0.021 Uiso 1 1 calc R U . . .
C1_1 C 0.25537(14) 0.7858(3) 0.4626(2) 0.0276(7) Uani 0.5 1 d D . P A -1
C2_1 C 0.2080(7) 0.8084(19) 0.5105(13) 0.038(3) Uani 0.5 1 d D . P A -1
H2_1 H 0.181242 0.873755 0.490116 0.045 Uiso 0.5 1 calc R U P A -1
C3_1 C 0.19912(16) 0.7385(5) 0.5864(3) 0.0432(10) Uani 0.5 1 d D . P A -1
H3_1 H 0.166537 0.757137 0.617755 0.052 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.2368(6) 0.6410(18) 0.6183(15) 0.046(3) Uani 0.5 1 d D . P A -1
H4_1 H 0.230675 0.593205 0.671098 0.056 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.28419(16) 0.6157(4) 0.5697(3) 0.0364(8) Uani 0.5 1 d D . P A -1
H5_1 H 0.310422 0.548667 0.589250 0.044 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.2931(6) 0.6868(15) 0.4942(13) 0.029(3) Uani 0.5 1 d D . P A -1
H6_1 H 0.325588 0.668356 0.462698 0.035 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.2662(6) 0.8647(17) 0.3831(14) 0.052(4) Uani 0.5 1 d D . P A -1
H7A_1 H 0.270821 0.804559 0.332993 0.077 Uiso 0.5 1 calc R U P A -1
H7AB_1 H 0.300710 0.917341 0.394505 0.077 Uiso 0.5 1 calc R U P A -1
H7AC_1 H 0.234170 0.924557 0.369107 0.077 Uiso 0.5 1 calc R U P A -1


_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
N1 C6 1.4777(16) . ?
N1 C2 1.4787(17) . ?
N1 P1 1.6680(11) . ?
P1 C1 1.7091(9) . ?
P1 C7 1.8052(14) . ?
P1 C13 1.8144(14) . ?
C2 C3 1.525(2) . ?
C3 C4 1.528(2) . ?
C4 C5 1.5279(19) . ?
C5 C6 1.5234(19) . ?
C7 C12 1.3970(19) . ?
C7 C8 1.3992(19) . ?
C8 C9 1.388(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.392(2) . ?
C13 C18 1.395(2) . ?
C13 C14 1.4043(19) . ?
C14 C15 1.390(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.384(2) . ?
C17 C18 1.393(2) . ?
C1_1 C2_1 1.392(13) . ?
C1_1 C6_1 1.399(12) . ?
C1_1 C7_1 1.473(19) . ?
C2_1 C3_1 1.372(19) . ?
C3_1 C4_1 1.389(15) . ?
C4_1 C5_1 1.404(14) . ?
C5_1 C6_1 1.372(18) . ?

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
C6 N1 C2 110.90(10) . . ?
C6 N1 P1 118.43(9) . . ?
C2 N1 P1 119.31(9) . . ?
N1 P1 C1 113.14(5) . . ?
N1 P1 C7 103.96(6) . . ?
C1 P1 C7 115.80(5) . . ?
N1 P1 C13 109.59(6) . . ?
C1 P1 C13 108.32(7) . . ?
C7 P1 C13 105.67(6) . . ?
P1 C1 P1 128.31(12) 2_655 . ?
N1 C2 C3 109.56(11) . . ?
C2 C3 C4 110.25(12) . . ?
C5 C4 C3 110.35(11) . . ?
C6 C5 C4 111.18(11) . . ?
N1 C6 C5 109.70(11) . . ?
C12 C7 C8 119.70(13) . . ?
C12 C7 P1 122.02(11) . . ?
C8 C7 P1 118.24(10) . . ?
C9 C8 C7 120.21(13) . . ?
C8 C9 C10 120.03(14) . . ?
C11 C10 C9 119.83(13) . . ?
C12 C11 C10 120.39(13) . . ?
C11 C12 C7 119.73(13) . . ?
C18 C13 C14 119.20(13) . . ?
C18 C13 P1 122.33(10) . . ?
C14 C13 P1 118.26(11) . . ?
C15 C14 C13 120.15(13) . . ?
C16 C15 C14 120.16(13) . . ?
C17 C16 C15 119.98(13) . . ?
C16 C17 C18 120.38(14) . . ?
C17 C18 C13 120.12(13) . . ?
C2_1 C1_1 C6_1 117.1(13) . . ?
C2_1 C1_1 C7_1 121.6(9) . . ?
C6_1 C1_1 C7_1 121.3(8) . . ?
C3_1 C2_1 C1_1 121.6(11) . . ?
C2_1 C3_1 C4_1 121.3(10) . . ?
C3_1 C4_1 C5_1 117.6(16) . . ?
C6_1 C5_1 C4_1 120.7(10) . . ?
C5_1 C6_1 C1_1 121.7(9) . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_ak-055
_database_code_depnum_ccdc_archive 'CCDC 1993244'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Cl3 In N2 P2'
_chemical_formula_sum            'C35 H40 Cl3 In N2 P2'
_chemical_formula_weight         771.80

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'
P P 0.2955 0.4335 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.2163(4)
_cell_length_b                   32.6718(11)
_cell_length_c                   10.7854(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.952(5)
_cell_angle_gamma                90
_cell_volume                     3404.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13032
_cell_measurement_theta_min      2.6670
_cell_measurement_theta_max      75.0090

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    8.811
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.51250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25289
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.705
_diffrn_reflns_theta_max         77.406
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7031
_reflns_number_gt                6007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0867P)²+4.4529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7031
_refine_ls_number_parameters     443
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.02422(3) 0.37144(2) 0.16714(3) 0.04953(13) Uani 1 1 d . . . . .
Cl1 Cl -0.04077(17) 0.37948(5) -0.06673(12) 0.0728(4) Uani 1 1 d . . . . .
N1 N 0.3124(4) 0.45963(12) 0.2540(4) 0.0499(9) Uani 1 1 d . . . . .
P1 P 0.31345(12) 0.41854(3) 0.34705(10) 0.0424(2) Uani 1 1 d . . . . .
C1 C 0.2467(5) 0.37535(14) 0.2611(4) 0.0462(10) Uani 1 1 d . . . . .
C3 C 0.2360(8) 0.48875(16) 0.0306(5) 0.0754(18) Uani 1 1 d . . . . .
H3A H 0.152548 0.497355 -0.041504 0.091 Uiso 1 1 calc R U . . .
H3AB H 0.285616 0.468206 -0.004949 0.091 Uiso 1 1 calc R U . . .
Cl3 Cl -0.08391(14) 0.31241(4) 0.21673(16) 0.0693(4) Uani 1 1 d . . . . .
P2 P 0.34776(14) 0.33697(3) 0.23571(12) 0.0482(3) Uani 1 1 d D . . . .
Cl2 Cl -0.10155(14) 0.42680(4) 0.21856(12) 0.0602(3) Uani 1 1 d . . . . .
C2 C 0.1926(6) 0.46945(16) 0.1378(5) 0.0624(13) Uani 1 1 d . . . . .
H2A H 0.130401 0.488427 0.163490 0.075 Uiso 1 1 calc R U . . .
H2AB H 0.140275 0.444054 0.104186 0.075 Uiso 1 1 calc R U . . .
C5 C 0.4489(6) 0.51463(17) 0.2001(5) 0.0605(13) Uani 1 1 d . . . . .
H5A H 0.504647 0.539370 0.234960 0.073 Uiso 1 1 calc R U . . .
H5AB H 0.509280 0.494513 0.176455 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3297(7) 0.52581(17) 0.0792(6) 0.0696(15) Uani 1 1 d . . . . .
H4A H 0.365869 0.535368 0.009534 0.083 Uiso 1 1 calc R U . . .
H4AB H 0.275666 0.548387 0.100165 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3966(6) 0.49656(14) 0.3049(5) 0.0526(11) Uani 1 1 d . . . . .
H6A H 0.476076 0.489256 0.382845 0.063 Uiso 1 1 calc R U . . .
H6AB H 0.339806 0.517098 0.331786 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2246(4) 0.42888(13) 0.4644(4) 0.0431(9) Uani 1 1 d . . . . .
C9 C 0.1562(5) 0.47566(17) 0.6042(5) 0.0582(12) Uani 1 1 d . . . . .
H9 H 0.146904 0.502907 0.630945 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2108(5) 0.46863(15) 0.5042(5) 0.0530(11) Uani 1 1 d . . . . .
H8 H 0.238839 0.491056 0.462767 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1152(5) 0.44336(18) 0.6650(5) 0.0574(12) Uani 1 1 d . . . . .
H10 H 0.078739 0.448313 0.734261 0.069 Uiso 1 1 calc R U . . .
C11 C 0.1272(5) 0.40362(16) 0.6250(5) 0.0517(11) Uani 1 1 d . . . . .
H11 H 0.099032 0.381293 0.666860 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1800(5) 0.39651(15) 0.5245(4) 0.0468(9) Uani 1 1 d . . . . .
H12 H 0.185944 0.369272 0.495988 0.056 Uiso 1 1 calc R U . . .
C13 C 0.4940(5) 0.41350(14) 0.4460(4) 0.0450(9) Uani 1 1 d . . . . .
C14 C 0.5270(5) 0.40068(13) 0.5759(4) 0.0433(9) Uani 1 1 d . . . . .
H14 H 0.455699 0.396328 0.613157 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6644(5) 0.39428(15) 0.6508(5) 0.0503(10) Uani 1 1 d . . . . .
H15 H 0.686941 0.385377 0.739079 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7681(5) 0.40081(16) 0.5974(6) 0.0588(12) Uani 1 1 d . . . . .
H16 H 0.861929 0.396715 0.649405 0.071 Uiso 1 1 calc R U . . .
C17 C 0.7364(6) 0.41325(18) 0.4689(6) 0.0651(14) Uani 1 1 d . . . . .
H17 H 0.808511 0.417757 0.432855 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5996(5) 0.41923(16) 0.3920(5) 0.0569(12) Uani 1 1 d . . . . .
H18 H 0.577953 0.427199 0.302876 0.068 Uiso 1 1 calc R U . . .
C24 C 0.2424(6) 0.29277(15) 0.1650(5) 0.0531(11) Uani 1 1 d . . . . .
C25 C 0.1626(6) 0.29389(17) 0.0336(5) 0.0624(13) Uani 1 1 d . . . . .
H25 H 0.163382 0.317705 -0.016665 0.075 Uiso 1 1 calc R U . . .
C26 C 0.0819(6) 0.26073(19) -0.0251(6) 0.0656(14) Uani 1 1 d . . . . .
H26 H 0.024431 0.262442 -0.114085 0.079 Uiso 1 1 calc R U . . .
C27 C 0.0843(6) 0.22543(18) 0.0444(6) 0.0623(13) Uani 1 1 d . . . . .
H27 H 0.030710 0.202443 0.003285 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1648(6) 0.22358(17) 0.1738(6) 0.0630(13) Uani 1 1 d . . . . .
H28 H 0.166009 0.199202 0.222131 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2443(6) 0.25669(15) 0.2350(5) 0.0578(12) Uani 1 1 d . . . . .
H29 H 0.299969 0.254866 0.324509 0.069 Uiso 1 1 calc R U . . .
C30 C 0.4722(5) 0.31779(14) 0.3872(5) 0.0502(10) Uani 1 1 d . . . . .
C31 C 0.4236(5) 0.30728(13) 0.4891(5) 0.0469(10) Uani 1 1 d . . . . .
H31 H 0.328616 0.311204 0.479214 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5118(6) 0.29112(16) 0.6050(6) 0.0647(14) Uani 1 1 d . . . . .
H32 H 0.477388 0.283988 0.674091 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6488(7) 0.2855(2) 0.6194(8) 0.086(2) Uani 1 1 d . . . . .
H33 H 0.709115 0.274008 0.698164 0.104 Uiso 1 1 calc R U . . .
C34 C 0.6987(6) 0.2961(2) 0.5226(10) 0.099(3) Uani 1 1 d . . . . .
H34 H 0.793950 0.292040 0.533901 0.119 Uiso 1 1 calc R U . . .
C35 C 0.6121(6) 0.31311(18) 0.4056(8) 0.0757(18) Uani 1 1 d . . . . .
H35 H 0.648919 0.321385 0.339254 0.091 Uiso 1 1 calc R U . . .
N2A N 0.4496(9) 0.3496(3) 0.1461(8) 0.043(2) Uani 0.608(8) 1 d D U P A 1
C19A C 0.4532(9) 0.3892(2) 0.0824(7) 0.0470(17) Uani 0.608(8) 1 d . . P A 1
H19A H 0.549367 0.399591 0.110754 0.056 Uiso 0.608(8) 1 calc R U P A 1
H19B H 0.395403 0.409166 0.110136 0.056 Uiso 0.608(8) 1 calc R U P A 1
C20A C 0.4001(11) 0.3853(3) -0.0669(9) 0.0569(19) Uani 0.608(8) 1 d . U P A 1
H20A H 0.407788 0.412048 -0.106906 0.068 Uiso 0.608(8) 1 calc R U P A 1
H20B H 0.301275 0.377287 -0.096206 0.068 Uiso 0.608(8) 1 calc R U P A 1
C21A C 0.4839(12) 0.3531(3) -0.1127(10) 0.058(2) Uani 0.608(8) 1 d . U P A 1
H21A H 0.442918 0.349016 -0.208498 0.069 Uiso 0.608(8) 1 calc R U P A 1
H21B H 0.580235 0.362730 -0.093828 0.069 Uiso 0.608(8) 1 calc R U P A 1
C22A C 0.4836(10) 0.3134(3) -0.0434(8) 0.056(2) Uani 0.608(8) 1 d . . P A 1
H22A H 0.388868 0.301842 -0.073334 0.067 Uiso 0.608(8) 1 calc R U P A 1
H22B H 0.545205 0.293728 -0.067446 0.067 Uiso 0.608(8) 1 calc R U P A 1
C23A C 0.5307(10) 0.3179(3) 0.1032(9) 0.0495(17) Uani 0.608(8) 1 d . U P A 1
H23A H 0.520844 0.291279 0.143187 0.059 Uiso 0.608(8) 1 calc R U P A 1
H23B H 0.629940 0.325453 0.134764 0.059 Uiso 0.608(8) 1 calc R U P A 1
N2B N 0.4013(16) 0.3455(5) 0.1095(12) 0.046(3) Uani 0.392(8) 1 d D U P A 2
C19B C 0.3502(16) 0.3819(4) 0.0227(14) 0.057(3) Uani 0.392(8) 1 d . . P A 2
H19C H 0.315773 0.403074 0.070062 0.068 Uiso 0.392(8) 1 calc R U P A 2
H19D H 0.273140 0.373763 -0.056256 0.068 Uiso 0.392(8) 1 calc R U P A 2
C20B C 0.4672(19) 0.3986(5) -0.0164(16) 0.066(3) Uani 0.392(8) 1 d . U P A 2
H20C H 0.433630 0.422060 -0.076617 0.080 Uiso 0.392(8) 1 calc R U P A 2
H20D H 0.540232 0.408850 0.062508 0.080 Uiso 0.392(8) 1 calc R U P A 2
C21B C 0.528(2) 0.3673(6) -0.0821(18) 0.067(3) Uani 0.392(8) 1 d . U P A 2
H21C H 0.607913 0.379120 -0.101772 0.080 Uiso 0.392(8) 1 calc R U P A 2
H21D H 0.457781 0.359124 -0.166049 0.080 Uiso 0.392(8) 1 calc R U P A 2
C22B C 0.5732(17) 0.3302(6) 0.0046(16) 0.071(4) Uani 0.392(8) 1 d . . P A 2
H22C H 0.651841 0.337650 0.083136 0.085 Uiso 0.392(8) 1 calc R U P A 2
H22D H 0.605218 0.308678 -0.043559 0.085 Uiso 0.392(8) 1 calc R U P A 2
C23B C 0.4562(16) 0.3137(4) 0.0466(15) 0.053(3) Uani 0.392(8) 1 d . U P A 2
H23C H 0.381872 0.303209 -0.030876 0.063 Uiso 0.392(8) 1 calc R U P A 2
H23D H 0.490167 0.290634 0.108390 0.063 Uiso 0.392(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 C1 2.171(5) . ?
In1 Cl3 2.3687(14) . ?
In1 Cl2 2.3860(12) . ?
In1 Cl1 2.4051(13) . ?
N1 C2 1.475(6) . ?
N1 C6 1.480(6) . ?
N1 P1 1.674(4) . ?
P1 C1 1.705(5) . ?
P1 C7 1.812(4) . ?
P1 C13 1.814(5) . ?
C1 P2 1.702(5) . ?
C3 C2 1.505(9) . ?
C3 C4 1.527(8) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
P2 N2B 1.647(11) . ?
P2 N2A 1.685(7) . ?
P2 C24 1.814(6) . ?
P2 C30 1.824(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C5 C4 1.512(8) . ?
C5 C6 1.518(7) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.390(6) . ?
C7 C12 1.393(7) . ?
C9 C10 1.378(8) . ?
C9 C8 1.384(7) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.394(6) . ?
C13 C14 1.396(6) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C24 C25 1.387(8) . ?
C24 C29 1.397(7) . ?
C25 C26 1.384(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.386(7) . ?
C30 C31 1.388(7) . ?
C31 C32 1.387(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.370(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.348(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(11) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N2A C19A 1.469(12) . ?
N2A C23A 1.492(12) . ?
C19A C20A 1.528(12) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.535(14) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.498(13) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.502(12) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
N2B C23B 1.45(2) . ?
N2B C19B 1.50(2) . ?
C19B C20B 1.49(2) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.49(2) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.51(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.51(2) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 In1 Cl3 115.90(13) . . ?
C1 In1 Cl2 114.09(12) . . ?
Cl3 In1 Cl2 103.83(5) . . ?
C1 In1 Cl1 111.94(13) . . ?
Cl3 In1 Cl1 109.61(6) . . ?
Cl2 In1 Cl1 100.07(5) . . ?
C2 N1 C6 111.1(4) . . ?
C2 N1 P1 121.7(4) . . ?
C6 N1 P1 122.8(3) . . ?
N1 P1 C1 114.5(2) . . ?
N1 P1 C7 111.2(2) . . ?
C1 P1 C7 109.4(2) . . ?
N1 P1 C13 103.5(2) . . ?
C1 P1 C13 113.3(2) . . ?
C7 P1 C13 104.5(2) . . ?
P2 C1 P1 122.7(3) . . ?
P2 C1 In1 118.7(2) . . ?
P1 C1 In1 118.4(2) . . ?
C2 C3 C4 112.1(5) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3AB 109.2 . . ?
C4 C3 H3AB 109.2 . . ?
H3A C3 H3AB 107.9 . . ?
N2B P2 C1 113.0(6) . . ?
N2A P2 C1 115.5(4) . . ?
N2B P2 C24 95.6(5) . . ?
N2A P2 C24 110.3(4) . . ?
C1 P2 C24 110.2(2) . . ?
N2B P2 C30 118.5(6) . . ?
N2A P2 C30 102.6(3) . . ?
C1 P2 C30 113.1(2) . . ?
C24 P2 C30 104.4(2) . . ?
N1 C2 C3 112.0(5) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2AB 109.2 . . ?
C3 C2 H2AB 109.2 . . ?
H2A C2 H2AB 107.9 . . ?
C4 C5 C6 110.9(5) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5AB 109.5 . . ?
C6 C5 H5AB 109.5 . . ?
H5A C5 H5AB 108.1 . . ?
C5 C4 C3 110.1(4) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4AB 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.1 . . ?
N1 C6 C5 110.1(4) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6AB 109.6 . . ?
C5 C6 H6AB 109.6 . . ?
H6A C6 H6AB 108.2 . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 P1 121.0(4) . . ?
C12 C7 P1 119.9(3) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C8 C7 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P1 121.3(4) . . ?
C14 C13 P1 119.1(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.3(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C25 C24 C29 118.3(5) . . ?
C25 C24 P2 118.7(4) . . ?
C29 C24 P2 122.8(4) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 121.1(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C24 119.9(5) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C35 C30 C31 118.4(5) . . ?
C35 C30 P2 123.5(4) . . ?
C31 C30 P2 118.0(3) . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.6(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.9(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 119.6(6) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C19A N2A C23A 111.4(6) . . ?
C19A N2A P2 126.7(7) . . ?
C23A N2A P2 121.1(7) . . ?
N2A C19A C20A 111.4(7) . . ?
N2A C19A H19A 109.3 . . ?
C20A C19A H19A 109.3 . . ?
N2A C19A H19B 109.3 . . ?
C20A C19A H19B 109.3 . . ?
H19A C19A H19B 108.0 . . ?
C19A C20A C21A 110.6(8) . . ?
C19A C20A H20A 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C21A C20A H20B 109.5 . . ?
H20A C20A H20B 108.1 . . ?
C22A C21A C20A 110.0(7) . . ?
C22A C21A H21A 109.7 . . ?
C20A C21A H21A 109.7 . . ?
C22A C21A H21B 109.7 . . ?
C20A C21A H21B 109.7 . . ?
H21A C21A H21B 108.2 . . ?
C23A C22A C21A 112.8(7) . . ?
C23A C22A H22A 109.0 . . ?
C21A C22A H22A 109.0 . . ?
C23A C22A H22B 109.0 . . ?
C21A C22A H22B 109.0 . . ?
H22A C22A H22B 107.8 . . ?
N2A C23A C22A 112.0(7) . . ?
N2A C23A H23A 109.2 . . ?
C22A C23A H23A 109.2 . . ?
N2A C23A H23B 109.2 . . ?
C22A C23A H23B 109.2 . . ?
H23A C23A H23B 107.9 . . ?
C23B N2B C19B 112.7(11) . . ?
C23B N2B P2 123.2(12) . . ?
C19B N2B P2 120.6(12) . . ?
N2B C19B C20B 108.6(13) . . ?
N2B C19B H19C 110.0 . . ?
C20B C19B H19C 110.0 . . ?
N2B C19B H19D 110.0 . . ?
C20B C19B H19D 110.0 . . ?
H19C C19B H19D 108.4 . . ?
C21B C20B C19B 112.1(14) . . ?
C21B C20B H20C 109.2 . . ?
C19B C20B H20C 109.2 . . ?
C21B C20B H20D 109.2 . . ?
C19B C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C20B C21B C22B 110.5(14) . . ?
C20B C21B H21C 109.6 . . ?
C22B C21B H21C 109.6 . . ?
C20B C21B H21D 109.6 . . ?
C22B C21B H21D 109.6 . . ?
H21C C21B H21D 108.1 . . ?
C21B C22B C23B 111.0(13) . . ?
C21B C22B H22C 109.4 . . ?
C23B C22B H22C 109.4 . . ?
C21B C22B H22D 109.4 . . ?
C23B C22B H22D 109.4 . . ?
H22C C22B H22D 108.0 . . ?
N2B C23B C22B 110.4(12) . . ?
N2B C23B H23C 109.6 . . ?
C22B C23B H23C 109.6 . . ?
N2B C23B H23D 109.6 . . ?
C22B C23B H23D 109.6 . . ?
H23C C23B H23D 108.1 . . ?

_refine_diff_density_max         1.011
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_ST093
_database_code_depnum_ccdc_archive 'CCDC 1993245'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 N2 P2'
_chemical_formula_sum            'C35 H40 N2 P2'
_chemical_formula_weight         550.63

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   15.260(2)
_cell_length_b                   9.5382(11)
_cell_length_c                   20.529(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.766(13)
_cell_angle_gamma                90
_cell_volume                     2977.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    99.8(2)
_cell_measurement_reflns_used    4786
_cell_measurement_theta_min      4.2750
_cell_measurement_theta_max      73.0500

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_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   ?

_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_ambient_temperature      99.8(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4409
_diffrn_reflns_number            8174
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.322
_diffrn_reflns_theta_max         67.171
_diffrn_reflns_theta_full        67.171
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2664
_reflns_number_gt                2392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+9.8679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2664
_refine_ls_number_parameters     286
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.53859(5) 0.19837(8) 0.32048(3) 0.0274(2) Uani 1 1 d D . . . .
C1 C 0.500000 0.2618(5) 0.250000 0.0356(10) Uani 1 2 d S T P A .
N1A N 0.4772(10) 0.0933(10) 0.3662(8) 0.0305(19) Uani 0.592(12) 1 d D U P A 1
C2A C 0.4002(7) 0.1549(9) 0.3939(5) 0.029(2) Uani 0.592(12) 1 d D U P A 1
H2A1 H 0.352906 0.168854 0.358460 0.035 Uiso 0.592(12) 1 calc R U P A 1
H2A2 H 0.416302 0.247992 0.412544 0.035 Uiso 0.592(12) 1 calc R U P A 1
C3A C 0.3656(6) 0.0643(9) 0.4466(4) 0.0375(18) Uani 0.592(12) 1 d D U P A 1
H3A1 H 0.410875 0.055651 0.483791 0.045 Uiso 0.592(12) 1 calc R U P A 1
H3A2 H 0.312849 0.108538 0.462695 0.045 Uiso 0.592(12) 1 calc R U P A 1
C4A C 0.3425(10) -0.0785(11) 0.4195(8) 0.040(2) Uani 0.592(12) 1 d D U P A 1
H4A1 H 0.291669 -0.070760 0.386442 0.048 Uiso 0.592(12) 1 calc R U P A 1
H4A2 H 0.325168 -0.139931 0.455159 0.048 Uiso 0.592(12) 1 calc R U P A 1
C5A C 0.4190(5) -0.1430(8) 0.3887(4) 0.0396(17) Uani 0.592(12) 1 d D U P A 1
H5A1 H 0.400225 -0.232382 0.367338 0.047 Uiso 0.592(12) 1 calc R U P A 1
H5A2 H 0.466590 -0.164026 0.423049 0.047 Uiso 0.592(12) 1 calc R U P A 1
C6A C 0.4535(11) -0.0458(13) 0.3387(8) 0.032(2) Uani 0.592(12) 1 d D U P A 1
H6A1 H 0.505949 -0.088580 0.321467 0.038 Uiso 0.592(12) 1 calc R U P A 1
H6A2 H 0.408089 -0.034334 0.301738 0.038 Uiso 0.592(12) 1 calc R U P A 1
N1B N 0.6366(11) 0.112(3) 0.3217(10) 0.024(2) Uani 0.408(12) 1 d D U P A 2
C2B C 0.7083(8) 0.1702(13) 0.2863(6) 0.030(2) Uani 0.408(12) 1 d D U P A 2
H2B1 H 0.740696 0.240446 0.314465 0.036 Uiso 0.408(12) 1 calc R U P A 2
H2B2 H 0.682645 0.219138 0.246685 0.036 Uiso 0.408(12) 1 calc R U P A 2
C3B C 0.7725(15) 0.060(3) 0.2663(10) 0.047(3) Uani 0.408(12) 1 d D U P A 2
H3B1 H 0.742140 -0.005306 0.234630 0.056 Uiso 0.408(12) 1 calc R U P A 2
H3B2 H 0.820745 0.106230 0.244790 0.056 Uiso 0.408(12) 1 calc R U P A 2
C4B C 0.8098(16) -0.019(3) 0.3256(14) 0.042(3) Uani 0.408(12) 1 d D U P A 2
H4B1 H 0.846164 0.045056 0.354652 0.051 Uiso 0.408(12) 1 calc R U P A 2
H4B2 H 0.848154 -0.095313 0.311932 0.051 Uiso 0.408(12) 1 calc R U P A 2
C5B C 0.7375(13) -0.0800(19) 0.3625(11) 0.036(4) Uani 0.408(12) 1 d D U P A 2
H5B1 H 0.763134 -0.125689 0.403045 0.044 Uiso 0.408(12) 1 calc R U P A 2
H5B2 H 0.704978 -0.151782 0.335391 0.044 Uiso 0.408(12) 1 calc R U P A 2
C6B C 0.6753(10) 0.0357(14) 0.3795(7) 0.028(3) Uani 0.408(12) 1 d D U P A 2
H6B1 H 0.627440 -0.005455 0.403054 0.033 Uiso 0.408(12) 1 calc R U P A 2
H6B2 H 0.707624 0.103060 0.409314 0.033 Uiso 0.408(12) 1 calc R U P A 2
C7A C 0.6413(11) 0.095(3) 0.3214(10) 0.035(3) Uani 0.592(12) 1 d D U P A 1
C8A C 0.6948(6) 0.1310(11) 0.2733(5) 0.042(2) Uani 0.592(12) 1 d D U P A 1
H8A H 0.674973 0.193133 0.239033 0.050 Uiso 0.592(12) 1 calc R U P A 1
C9A C 0.7791(10) 0.073(2) 0.2763(8) 0.056(4) Uani 0.592(12) 1 d D U P A 1
H9A H 0.819235 0.105471 0.246674 0.068 Uiso 0.592(12) 1 calc R U P A 1
C10A C 0.8057(12) -0.029(3) 0.3213(10) 0.049(4) Uani 0.592(12) 1 d D U P A 1
H10A H 0.860144 -0.076458 0.319417 0.059 Uiso 0.592(12) 1 calc R U P A 1
C11A C 0.7500(9) -0.0599(15) 0.3692(8) 0.036(3) Uani 0.592(12) 1 d D U P A 1
H11A H 0.769370 -0.122838 0.403208 0.043 Uiso 0.592(12) 1 calc R U P A 1
C12A C 0.6664(7) -0.0013(11) 0.3689(5) 0.033(2) Uani 0.592(12) 1 d D U P A 1
H12A H 0.627695 -0.027629 0.400741 0.040 Uiso 0.592(12) 1 calc R U P A 1
C7B C 0.4673(18) 0.0780(17) 0.3621(14) 0.033(3) Uani 0.408(12) 1 d D U P A 2
C8B C 0.4134(10) 0.1312(15) 0.4064(8) 0.035(3) Uani 0.408(12) 1 d D U P A 2
H8B H 0.421756 0.223125 0.423592 0.042 Uiso 0.408(12) 1 calc R U P A 2
C9B C 0.3461(9) 0.0454(17) 0.4251(6) 0.048(3) Uani 0.408(12) 1 d D U P A 2
H9B H 0.303633 0.083491 0.451377 0.058 Uiso 0.408(12) 1 calc R U P A 2
C10B C 0.3395(17) -0.0935(19) 0.4065(13) 0.059(5) Uani 0.408(12) 1 d D U P A 2
H10B H 0.297811 -0.154243 0.423603 0.070 Uiso 0.408(12) 1 calc R U P A 2
C11B C 0.3959(8) -0.1408(12) 0.3619(7) 0.050(3) Uani 0.408(12) 1 d D U P A 2
H11B H 0.388299 -0.233298 0.345208 0.060 Uiso 0.408(12) 1 calc R U P A 2
C12B C 0.4632(17) -0.059(2) 0.3406(14) 0.042(4) Uani 0.408(12) 1 d D U P A 2
H12B H 0.504253 -0.095182 0.312681 0.051 Uiso 0.408(12) 1 calc R U P A 2
C13 C 0.5638(2) 0.3407(3) 0.37681(13) 0.0296(7) Uani 1 1 d . . . . .
C14 C 0.5674(2) 0.4763(3) 0.35250(16) 0.0400(8) Uani 1 1 d . . . . .
H14 H 0.554910 0.492618 0.307028 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5891(3) 0.5883(4) 0.39391(18) 0.0495(9) Uani 1 1 d . . . . .
H15 H 0.586135 0.681315 0.377360 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6151(3) 0.5648(4) 0.45958(17) 0.0450(9) Uani 1 1 d . . . . .
H16 H 0.634747 0.640453 0.487106 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6120(3) 0.4297(4) 0.48452(16) 0.0484(9) Uani 1 1 d . . . . .
H17 H 0.623797 0.414042 0.530108 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5916(2) 0.3176(4) 0.44297(15) 0.0416(8) Uani 1 1 d . . . . .
H18 H 0.596449 0.224521 0.459327 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.6324(18) . ?
P1 N1A 1.706(10) . ?
P1 N1B 1.708(12) . ?
P1 C13 1.804(3) . ?
P1 C7B 1.840(14) . ?
P1 C7A 1.848(12) . ?
N1A C2A 1.470(11) . ?
N1A C6A 1.475(10) . ?
C2A C3A 1.512(11) . ?
C3A C4A 1.502(10) . ?
C4A C5A 1.505(11) . ?
C5A C6A 1.510(12) . ?
N1B C6B 1.472(12) . ?
N1B C2B 1.473(12) . ?
C2B C3B 1.514(13) . ?
C3B C4B 1.505(13) . ?
C4B C5B 1.506(13) . ?
C5B C6B 1.515(13) . ?
C7A C12A 1.374(10) . ?
C7A C8A 1.375(10) . ?
C8A C9A 1.395(13) . ?
C9A C10A 1.382(12) . ?
C10A C11A 1.383(12) . ?
C11A C12A 1.393(13) . ?
C7B C8B 1.372(12) . ?
C7B C12B 1.376(12) . ?
C8B C9B 1.392(14) . ?
C9B C10B 1.380(13) . ?
C10B C11B 1.381(13) . ?
C11B C12B 1.391(14) . ?
C13 C14 1.390(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.387(5) . ?
C15 C16 1.392(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.387(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
C1 P1 N1A 122.1(7) . . ?
C1 P1 N1B 116.3(6) . . ?
C1 P1 C13 109.35(18) . . ?
N1A P1 C13 100.8(4) . . ?
N1B P1 C13 102.5(11) . . ?
C1 P1 C7B 117.3(11) . . ?
N1B P1 C7B 104.0(9) . . ?
C13 P1 C7B 106.0(6) . . ?
C1 P1 C7A 116.7(5) . . ?
N1A P1 C7A 100.8(6) . . ?
C13 P1 C7A 104.9(10) . . ?
P1 C1 P1 136.5(3) . 2_655 ?
C2A N1A C6A 109.2(10) . . ?
C2A N1A P1 118.1(9) . . ?
C6A N1A P1 116.5(8) . . ?
N1A C2A C3A 112.7(8) . . ?
C4A C3A C2A 109.8(7) . . ?
C3A C4A C5A 111.1(10) . . ?
C4A C5A C6A 111.2(8) . . ?
N1A C6A C5A 112.3(10) . . ?
C6B N1B C2B 108.6(13) . . ?
C6B N1B P1 122.8(10) . . ?
C2B N1B P1 119.6(10) . . ?
N1B C2B C3B 113.3(12) . . ?
C4B C3B C2B 109.7(13) . . ?
C3B C4B C5B 111.0(16) . . ?
C4B C5B C6B 109.4(13) . . ?
N1B C6B C5B 112.9(12) . . ?
C12A C7A C8A 121.9(11) . . ?
C12A C7A P1 123.4(8) . . ?
C8A C7A P1 114.6(8) . . ?
C7A C8A C9A 118.1(9) . . ?
C10A C9A C8A 121.8(10) . . ?
C9A C10A C11A 117.5(14) . . ?
C10A C11A C12A 121.9(10) . . ?
C7A C12A C11A 118.2(9) . . ?
C8B C7B C12B 123.2(14) . . ?
C8B C7B P1 119.1(10) . . ?
C12B C7B P1 117.1(11) . . ?
C7B C8B C9B 117.5(11) . . ?
C10B C9B C8B 121.8(12) . . ?
C9B C10B C11B 117.5(16) . . ?
C10B C11B C12B 122.7(12) . . ?
C7B C12B C11B 116.6(11) . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 P1 118.9(2) . . ?
C18 C13 P1 122.2(2) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 C16 120.3(3) . . ?
C17 C16 C15 119.4(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C13 120.5(3) . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_AK-032_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 1993247'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Cl3 Ga N2 P2'
_chemical_formula_sum            'C35 H40 Cl3 Ga N2 P2'
_chemical_formula_weight         726.70

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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.22942(16)
_cell_length_b                   18.8800(3)
_cell_length_c                   17.9216(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.0445(14)
_cell_angle_gamma                90
_cell_volume                     3357.77(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    29947
_cell_measurement_theta_min      3.3970
_cell_measurement_theta_max      76.2020

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.014
_exptl_absorpt_coefficient_mu    4.430
_exptl_absorpt_correction_T_min  0.78559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.20a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11224
_diffrn_reflns_av_unetI/netI     0.0056
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.456
_diffrn_reflns_theta_max         67.122
_diffrn_reflns_theta_full        67.122
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11224
_reflns_number_gt                10691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+1.9210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11224
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.26248(3) 0.31212(2) 0.73608(2) 0.02425(9) Uani 1 1 d . . . . .
Cl1 Cl 0.12967(6) 0.22504(3) 0.75547(3) 0.03378(14) Uani 1 1 d . . . . .
N1 N 0.4774(2) 0.14781(11) 0.79194(12) 0.0320(4) Uani 1 1 d . . . . .
P1 P 0.44845(6) 0.18745(3) 0.70391(3) 0.02589(13) Uani 1 1 d . . . . .
C1 C 0.4265(2) 0.27730(12) 0.70702(13) 0.0266(5) Uani 1 1 d . . . . .
Cl2 Cl 0.30457(6) 0.36826(3) 0.84878(3) 0.03289(14) Uani 1 1 d . . . . .
C2 C 0.5021(3) 0.07153(14) 0.79977(15) 0.0381(6) Uani 1 1 d . . . . .
H2A H 0.536536 0.055537 0.756757 0.046 Uiso 1 1 calc R U . . .
H2AB H 0.416879 0.047733 0.796449 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6725(2) 0.35324(11) 0.76038(11) 0.0305(4) Uani 1 1 d . . . . .
P2 P 0.54047(6) 0.33654(3) 0.68718(3) 0.02620(13) Uani 1 1 d . . . . .
Cl3 Cl 0.12939(6) 0.38009(3) 0.65095(3) 0.03312(14) Uani 1 1 d . . . . .
C3 C 0.5971(4) 0.04974(16) 0.87150(17) 0.0540(8) Uani 1 1 d . . . . .
H3A H 0.687628 0.063268 0.869385 0.065 Uiso 1 1 calc R U . . .
H3AB H 0.594963 -0.001426 0.875916 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5653(3) 0.08239(15) 0.94147(15) 0.0417(6) Uani 1 1 d . . . . .
H4A H 0.484448 0.060829 0.950486 0.050 Uiso 1 1 calc R U . . .
H4AB H 0.638761 0.073259 0.986039 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4488(3) 0.18074(14) 0.85991(15) 0.0367(6) Uani 1 1 d . . . . .
H6A H 0.358736 0.167491 0.863105 0.044 Uiso 1 1 calc R U . . .
H6AB H 0.450705 0.231810 0.854351 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4391(3) 0.46456(13) 0.72033(15) 0.0340(5) Uani 1 1 d . . . . .
H29 H 0.460350 0.447421 0.770481 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4636(2) 0.42261(13) 0.66095(14) 0.0306(5) Uani 1 1 d . . . . .
C23 C 0.6727(3) 0.33504(16) 0.84040(14) 0.0381(6) Uani 1 1 d . . . . .
H23A H 0.614264 0.294702 0.840959 0.046 Uiso 1 1 calc R U . . .
H23B H 0.638722 0.374678 0.864512 0.046 Uiso 1 1 calc R U . . .
C22 C 0.8138(3) 0.31753(17) 0.88456(17) 0.0447(7) Uani 1 1 d . . . . .
H22A H 0.844954 0.275821 0.862372 0.054 Uiso 1 1 calc R U . . .
H22B H 0.813654 0.306727 0.937450 0.054 Uiso 1 1 calc R U . . .
C21 C 0.9100(3) 0.37869(17) 0.88309(17) 0.0451(7) Uani 1 1 d . . . . .
H21A H 0.885189 0.418935 0.910358 0.054 Uiso 1 1 calc R U . . .
H21B H 1.001072 0.364754 0.908817 0.054 Uiso 1 1 calc R U . . .
C20 C 0.9047(3) 0.39951(17) 0.80054(17) 0.0447(7) Uani 1 1 d . . . . .
H20A H 0.941185 0.361418 0.775388 0.054 Uiso 1 1 calc R U . . .
H20B H 0.959755 0.441284 0.800142 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6135(3) 0.31039(13) 0.60854(14) 0.0315(5) Uani 1 1 d . . . . .
C35 C 0.5309(3) 0.29961(14) 0.53524(15) 0.0352(6) Uani 1 1 d . . . . .
H35 H 0.437969 0.304493 0.526572 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7521(3) 0.30017(16) 0.62076(17) 0.0425(6) Uani 1 1 d . . . . .
H31 H 0.807752 0.306889 0.669630 0.051 Uiso 1 1 calc R U . . .
C34 C 0.5889(3) 0.28140(15) 0.47489(15) 0.0428(7) Uani 1 1 d . . . . .
H34 H 0.534707 0.275923 0.425455 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4322(3) 0.45008(15) 0.58649(16) 0.0388(6) Uani 1 1 d . . . . .
H25 H 0.447947 0.422987 0.546210 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0961(3) 0.08944(14) 0.52287(15) 0.0389(6) Uani 1 1 d . . . . .
H16 H 0.026628 0.069804 0.485244 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1833(3) 0.04629(15) 0.57353(18) 0.0493(7) Uani 1 1 d . . . . .
H15 H 0.171891 -0.002572 0.570232 0.059 Uiso 1 1 calc R U . . .
C14 C 0.2880(3) 0.07482(14) 0.62946(15) 0.0375(6) Uani 1 1 d . . . . .
H14 H 0.346422 0.045017 0.663247 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3062(2) 0.14842(12) 0.63535(13) 0.0263(5) Uani 1 1 d . . . . .
C12 C 0.7183(3) 0.15737(17) 0.72597(18) 0.0435(7) Uani 1 1 d . . . . .
H12 H 0.727885 0.178514 0.773866 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8275(3) 0.12621(18) 0.7071(2) 0.0592(9) Uani 1 1 d . . . . .
H11 H 0.908953 0.123320 0.743842 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8178(3) 0.09908(19) 0.6343(2) 0.0596(9) Uani 1 1 d . . . . .
H10 H 0.893503 0.080467 0.621254 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6938(4) 0.0998(2) 0.5805(2) 0.0630(9) Uani 1 1 d . . . . .
H9 H 0.685536 0.079186 0.532481 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5838(3) 0.13094(16) 0.59816(16) 0.0420(6) Uani 1 1 d . . . . .
H8 H 0.503454 0.134667 0.560630 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5917(2) 0.15722(13) 0.67249(14) 0.0289(5) Uani 1 1 d . . . . .
C28 C 0.3837(3) 0.53117(15) 0.70519(17) 0.0424(6) Uani 1 1 d . . . . .
H28 H 0.366268 0.558342 0.744977 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2171(3) 0.19136(13) 0.58346(15) 0.0336(5) Uani 1 1 d . . . . .
H18 H 0.228148 0.240268 0.586038 0.040 Uiso 1 1 calc R U . . .
C19 C 0.7603(3) 0.41478(16) 0.75659(16) 0.0394(6) Uani 1 1 d . . . . .
H19A H 0.726966 0.455997 0.778499 0.047 Uiso 1 1 calc R U . . .
H19B H 0.758139 0.425137 0.703295 0.047 Uiso 1 1 calc R U . . .
C17 C 0.1122(3) 0.16233(14) 0.52809(15) 0.0347(5) Uani 1 1 d . . . . .
H17 H 0.052614 0.191721 0.494434 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7266(3) 0.27149(17) 0.48829(18) 0.0491(7) Uani 1 1 d . . . . .
H33 H 0.764342 0.258897 0.447921 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5447(4) 0.16041(16) 0.93145(16) 0.0488(7) Uani 1 1 d . . . . .
H5A H 0.513050 0.178730 0.974490 0.059 Uiso 1 1 calc R U . . .
H5AB H 0.630860 0.182520 0.932827 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3540(3) 0.55760(16) 0.63129(19) 0.0489(7) Uani 1 1 d . . . . .
H27 H 0.317653 0.602782 0.621477 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8078(3) 0.28013(19) 0.56088(18) 0.0510(8) Uani 1 1 d . . . . .
H32 H 0.900087 0.272512 0.569807 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3779(3) 0.51730(16) 0.57198(18) 0.0488(7) Uani 1 1 d . . . . .
H26 H 0.357673 0.535239 0.522159 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C1 1.986(2) . ?
Ga1 Cl3 2.1953(6) . ?
Ga1 Cl1 2.2133(6) . ?
Ga1 Cl2 2.2286(6) . ?
N1 C6 1.459(3) . ?
N1 C2 1.463(3) . ?
N1 P1 1.706(2) . ?
P1 C1 1.714(2) . ?
P1 C7 1.786(2) . ?
P1 C13 1.817(2) . ?
C1 P2 1.714(2) . ?
C2 C3 1.469(4) . ?
N2 C23 1.474(3) . ?
N2 C19 1.480(3) . ?
N2 P2 1.668(2) . ?
P2 C30 1.817(2) . ?
P2 C24 1.817(3) . ?
C3 C4 1.502(4) . ?
C4 C5 1.493(4) . ?
C6 C5 1.464(4) . ?
C29 C28 1.379(4) . ?
C29 C24 1.397(4) . ?
C24 C25 1.395(4) . ?
C23 C22 1.505(4) . ?
C22 C21 1.521(4) . ?
C21 C20 1.519(4) . ?
C20 C19 1.524(4) . ?
C30 C35 1.394(4) . ?
C30 C31 1.395(4) . ?
C35 C34 1.397(4) . ?
C31 C32 1.384(4) . ?
C34 C33 1.382(4) . ?
C25 C26 1.385(4) . ?
C16 C15 1.375(4) . ?
C16 C17 1.386(4) . ?
C15 C14 1.386(4) . ?
C14 C13 1.403(3) . ?
C13 C18 1.394(4) . ?
C12 C11 1.375(4) . ?
C12 C7 1.412(4) . ?
C11 C10 1.383(5) . ?
C10 C9 1.395(5) . ?
C9 C8 1.372(4) . ?
C8 C7 1.405(4) . ?
C28 C27 1.378(4) . ?
C18 C17 1.385(4) . ?
C33 C32 1.373(4) . ?
C27 C26 1.377(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
C1 Ga1 Cl3 115.61(7) . . ?
C1 Ga1 Cl1 112.66(7) . . ?
Cl3 Ga1 Cl1 104.04(3) . . ?
C1 Ga1 Cl2 113.92(7) . . ?
Cl3 Ga1 Cl2 107.62(2) . . ?
Cl1 Ga1 Cl2 101.65(2) . . ?
C6 N1 C2 113.9(2) . . ?
C6 N1 P1 124.07(17) . . ?
C2 N1 P1 120.51(17) . . ?
N1 P1 C1 113.51(11) . . ?
N1 P1 C7 100.36(11) . . ?
C1 P1 C7 116.77(11) . . ?
N1 P1 C13 112.23(11) . . ?
C1 P1 C13 109.49(11) . . ?
C7 P1 C13 103.92(11) . . ?
P2 C1 P1 122.56(13) . . ?
P2 C1 Ga1 119.93(12) . . ?
P1 C1 Ga1 117.51(12) . . ?
N1 C2 C3 114.9(2) . . ?
C23 N2 C19 111.7(2) . . ?
C23 N2 P2 122.08(17) . . ?
C19 N2 P2 119.78(17) . . ?
N2 P2 C1 114.94(11) . . ?
N2 P2 C30 104.74(11) . . ?
C1 P2 C30 114.35(11) . . ?
N2 P2 C24 104.55(11) . . ?
C1 P2 C24 111.34(11) . . ?
C30 P2 C24 106.03(11) . . ?
C2 C3 C4 112.6(3) . . ?
C5 C4 C3 110.9(2) . . ?
N1 C6 C5 113.1(2) . . ?
C28 C29 C24 120.5(3) . . ?
C25 C24 C29 118.4(2) . . ?
C25 C24 P2 124.4(2) . . ?
C29 C24 P2 117.15(19) . . ?
N2 C23 C22 109.8(2) . . ?
C23 C22 C21 111.5(2) . . ?
C20 C21 C22 110.1(2) . . ?
C21 C20 C19 110.7(2) . . ?
C35 C30 C31 119.2(2) . . ?
C35 C30 P2 120.09(19) . . ?
C31 C30 P2 120.7(2) . . ?
C30 C35 C34 119.4(3) . . ?
C32 C31 C30 120.6(3) . . ?
C33 C34 C35 120.3(3) . . ?
C26 C25 C24 120.6(3) . . ?
C15 C16 C17 119.8(3) . . ?
C16 C15 C14 120.7(3) . . ?
C15 C14 C13 120.3(2) . . ?
C18 C13 C14 118.2(2) . . ?
C18 C13 P1 120.15(19) . . ?
C14 C13 P1 121.51(19) . . ?
C11 C12 C7 119.9(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C10 C9 119.5(3) . . ?
C8 C9 C10 120.3(3) . . ?
C9 C8 C7 120.5(3) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 P1 123.3(2) . . ?
C12 C7 P1 118.2(2) . . ?
C27 C28 C29 120.2(3) . . ?
C17 C18 C13 121.0(2) . . ?
N2 C19 C20 110.5(2) . . ?
C18 C17 C16 120.0(2) . . ?
C32 C33 C34 120.3(2) . . ?
C6 C5 C4 114.2(3) . . ?
C26 C27 C28 120.2(3) . . ?
C33 C32 C31 120.0(3) . . ?
C27 C26 C25 120.0(3) . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_ak-056
_database_code_depnum_ccdc_archive 'CCDC 1993246'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H40 Cl2 N2 P2 Zn'
_chemical_formula_sum            'C35 H40 Cl2 N2 P2 Zn'
_chemical_formula_weight         686.90

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'
P P 0.2955 0.4335 '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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.10050(10)
_cell_length_b                   18.2003(2)
_cell_length_c                   18.2051(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.8830(10)
_cell_angle_gamma                90
_cell_volume                     3322.56(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15753
_cell_measurement_theta_min      3.4260
_cell_measurement_theta_max      76.9420

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    3.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.80917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25646
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.446
_diffrn_reflns_theta_max         77.390
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6879
_reflns_number_gt                6258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+1.9714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6879
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.10450(2) 0.24659(2) 0.52664(2) 0.01835(7) Uani 1 1 d . . . . .
Cl1 Cl -0.01631(4) 0.18937(2) 0.43340(2) 0.02563(10) Uani 1 1 d . . . . .
N1 N 0.52644(15) 0.17279(8) 0.58926(8) 0.0196(3) Uani 1 1 d . . . . .
P1 P 0.38629(4) 0.18065(2) 0.52965(2) 0.01539(9) Uani 1 1 d . . . . .
C1 C 0.30127(16) 0.26025(9) 0.53190(9) 0.0171(3) Uani 1 1 d . . . . .
P2 P 0.36183(4) 0.34411(2) 0.51561(2) 0.01488(9) Uani 1 1 d . . . . .
Cl2 Cl -0.01283(4) 0.29340(3) 0.61119(2) 0.02801(10) Uani 1 1 d . . . . .
C2 C 0.58870(19) 0.09964(10) 0.59698(10) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.580034 0.074727 0.548297 0.031 Uiso 1 1 calc R U . . .
H2AB H 0.542887 0.069315 0.631358 0.031 Uiso 1 1 calc R U . . .
N2 N 0.41955(14) 0.39012(7) 0.59252(7) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.7504(2) 0.14663(13) 0.70091(10) 0.0327(4) Uani 1 1 d . . . . .
H4A H 0.846086 0.155800 0.717137 0.039 Uiso 1 1 calc R U . . .
H4AB H 0.715251 0.114996 0.738342 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7354(2) 0.10751(12) 0.62655(11) 0.0328(4) Uani 1 1 d . . . . .
H3A H 0.776977 0.058275 0.632211 0.039 Uiso 1 1 calc R U . . .
H3AB H 0.781811 0.135839 0.590900 0.039 Uiso 1 1 calc R U . . .
C7 C 0.27394(16) 0.10921(9) 0.55313(9) 0.0180(3) Uani 1 1 d . . . . .
C6 C 0.53062(19) 0.20946(10) 0.66147(10) 0.0252(4) Uani 1 1 d . . . . .
H6A H 0.482064 0.179542 0.694946 0.030 Uiso 1 1 calc R U . . .
H6AB H 0.486483 0.257999 0.655188 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6752(2) 0.21932(12) 0.69524(10) 0.0303(4) Uani 1 1 d . . . . .
H5A H 0.720406 0.253849 0.664373 0.036 Uiso 1 1 calc R U . . .
H5AB H 0.677202 0.241060 0.745204 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1722(2) -0.01074(10) 0.53848(10) 0.0258(4) Uani 1 1 d . . . . .
H9 H 0.162354 -0.056395 0.513116 0.031 Uiso 1 1 calc R U . . .
C8 C 0.25871(18) 0.04175(9) 0.51652(10) 0.0232(4) Uani 1 1 d . . . . .
H8 H 0.307938 0.031805 0.476329 0.028 Uiso 1 1 calc R U . . .
C10 C 0.09991(19) 0.00284(10) 0.59723(10) 0.0255(4) Uani 1 1 d . . . . .
H10 H 0.040303 -0.033233 0.611834 0.031 Uiso 1 1 calc R U . . .
C13 C 0.43931(17) 0.15698(9) 0.44093(9) 0.0185(3) Uani 1 1 d . . . . .
C12 C 0.20363(19) 0.12163(9) 0.61370(10) 0.0231(4) Uani 1 1 d . . . . .
H12 H 0.216562 0.166185 0.640793 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1151(2) 0.06937(10) 0.63456(10) 0.0265(4) Uani 1 1 d . . . . .
H11 H 0.064894 0.079171 0.674383 0.032 Uiso 1 1 calc R U . . .
C14 C 0.57313(18) 0.15713(10) 0.42883(9) 0.0223(3) Uani 1 1 d . . . . .
H14 H 0.640478 0.166104 0.468900 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6084(2) 0.14427(11) 0.35861(10) 0.0284(4) Uani 1 1 d . . . . .
H15 H 0.699740 0.144249 0.350868 0.034 Uiso 1 1 calc R U . . .
C16 C 0.5108(2) 0.13142(11) 0.29968(10) 0.0307(4) Uani 1 1 d . . . . .
H16 H 0.535116 0.122041 0.251744 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3772(2) 0.13237(11) 0.31119(10) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.310322 0.123773 0.270812 0.036 Uiso 1 1 calc R U . . .
C18 C 0.34058(18) 0.14573(10) 0.38104(10) 0.0234(4) Uani 1 1 d . . . . .
H18 H 0.249004 0.147253 0.388228 0.028 Uiso 1 1 calc R U . . .
C19 C 0.34169(19) 0.38871(10) 0.65619(10) 0.0238(4) Uani 1 1 d . . . . .
H19A H 0.288227 0.343027 0.654742 0.029 Uiso 1 1 calc R U . . .
H19B H 0.279487 0.430939 0.652959 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4338(2) 0.39240(10) 0.72896(10) 0.0274(4) Uani 1 1 d . . . . .
H20A H 0.485975 0.346342 0.735725 0.033 Uiso 1 1 calc R U . . .
H20B H 0.379426 0.396754 0.770525 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5293(2) 0.45770(10) 0.73043(10) 0.0270(4) Uani 1 1 d . . . . .
H21A H 0.478268 0.503995 0.732150 0.032 Uiso 1 1 calc R U . . .
H21B H 0.594332 0.455153 0.775571 0.032 Uiso 1 1 calc R U . . .
C22 C 0.60349(18) 0.45783(10) 0.66232(9) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.659715 0.502392 0.662423 0.027 Uiso 1 1 calc R U . . .
H22B H 0.662396 0.414274 0.663271 0.027 Uiso 1 1 calc R U . . .
C23 C 0.50380(17) 0.45643(9) 0.59279(9) 0.0202(3) Uani 1 1 d . . . . .
H23A H 0.447039 0.500890 0.591006 0.024 Uiso 1 1 calc R U . . .
H23B H 0.551949 0.456449 0.548520 0.024 Uiso 1 1 calc R U . . .
C24 C 0.22959(16) 0.39709(9) 0.46350(9) 0.0178(3) Uani 1 1 d . . . . .
C25 C 0.20772(17) 0.47077(9) 0.48064(10) 0.0214(3) Uani 1 1 d . . . . .
H25 H 0.260045 0.493050 0.521487 0.026 Uiso 1 1 calc R U . . .
C26 C 0.11021(19) 0.51161(10) 0.43847(11) 0.0264(4) Uani 1 1 d . . . . .
H26 H 0.096662 0.561650 0.450391 0.032 Uiso 1 1 calc R U . . .
C27 C 0.03286(18) 0.47963(11) 0.37922(11) 0.0278(4) Uani 1 1 d . . . . .
H27 H -0.032859 0.507851 0.350008 0.033 Uiso 1 1 calc R U . . .
C28 C 0.05138(18) 0.40616(11) 0.36246(10) 0.0258(4) Uani 1 1 d . . . . .
H28 H -0.002858 0.384015 0.322241 0.031 Uiso 1 1 calc R U . . .
C29 C 0.14887(17) 0.36485(10) 0.40423(9) 0.0206(3) Uani 1 1 d . . . . .
H29 H 0.160770 0.314593 0.392529 0.025 Uiso 1 1 calc R U . . .
C30 C 0.50028(16) 0.34335(9) 0.46075(9) 0.0171(3) Uani 1 1 d . . . . .
C31 C 0.63188(17) 0.33477(9) 0.49411(10) 0.0211(3) Uani 1 1 d . . . . .
H31 H 0.650192 0.333907 0.546524 0.025 Uiso 1 1 calc R U . . .
C32 C 0.73502(18) 0.32759(10) 0.45120(11) 0.0261(4) Uani 1 1 d . . . . .
H32 H 0.824127 0.322953 0.474241 0.031 Uiso 1 1 calc R U . . .
C33 C 0.70911(19) 0.32710(10) 0.37457(11) 0.0267(4) Uani 1 1 d . . . . .
H33 H 0.780285 0.321799 0.345272 0.032 Uiso 1 1 calc R U . . .
C34 C 0.57907(18) 0.33436(10) 0.34080(10) 0.0249(4) Uani 1 1 d . . . . .
H34 H 0.561211 0.333488 0.288371 0.030 Uiso 1 1 calc R U . . .
C35 C 0.47515(17) 0.34290(9) 0.38345(9) 0.0201(3) Uani 1 1 d . . . . .
H35 H 0.386462 0.348473 0.360076 0.024 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 C1 1.9938(17) . ?
Zn1 Cl2 2.2218(5) . ?
Zn1 Cl1 2.2267(4) . ?
N1 C6 1.470(2) . ?
N1 C2 1.472(2) . ?
N1 P1 1.6834(15) . ?
P1 C1 1.6871(16) . ?
P1 C7 1.8104(17) . ?
P1 C13 1.8133(17) . ?
C1 P2 1.6839(16) . ?
P2 N2 1.6751(14) . ?
P2 C30 1.8132(17) . ?
P2 C24 1.8194(17) . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
N2 C23 1.476(2) . ?
N2 C19 1.477(2) . ?
C4 C3 1.521(3) . ?
C4 C5 1.523(3) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C7 C8 1.397(2) . ?
C7 C12 1.400(2) . ?
C6 C5 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C9 C8 1.385(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C18 1.402(2) . ?
C12 C11 1.389(3) . ?
C12 H12 0.9500 . ?
C11 H11 0.9500 . ?
C14 C15 1.387(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.529(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.400(2) . ?
C24 C29 1.401(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.400(2) . ?
C30 C31 1.402(2) . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zn1 Cl2 122.03(5) . . ?
C1 Zn1 Cl1 123.16(5) . . ?
Cl2 Zn1 Cl1 114.728(19) . . ?
C6 N1 C2 111.04(13) . . ?
C6 N1 P1 118.01(12) . . ?
C2 N1 P1 117.07(11) . . ?
N1 P1 C1 116.65(8) . . ?
N1 P1 C7 106.81(7) . . ?
C1 P1 C7 106.01(8) . . ?
N1 P1 C13 103.81(8) . . ?
C1 P1 C13 115.54(8) . . ?
C7 P1 C13 107.46(8) . . ?
P2 C1 P1 125.27(10) . . ?
P2 C1 Zn1 119.06(9) . . ?
P1 C1 Zn1 113.52(8) . . ?
N2 P2 C1 113.78(7) . . ?
N2 P2 C30 104.49(7) . . ?
C1 P2 C30 114.24(8) . . ?
N2 P2 C24 109.34(7) . . ?
C1 P2 C24 108.22(8) . . ?
C30 P2 C24 106.46(7) . . ?
N1 C2 C3 109.60(16) . . ?
N1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
N1 C2 H2AB 109.8 . . ?
C3 C2 H2AB 109.8 . . ?
H2A C2 H2AB 108.2 . . ?
C23 N2 C19 111.87(13) . . ?
C23 N2 P2 123.65(11) . . ?
C19 N2 P2 118.86(11) . . ?
C3 C4 C5 110.51(15) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C4 C3 C2 110.40(16) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3AB 109.6 . . ?
C2 C3 H3AB 109.6 . . ?
H3A C3 H3AB 108.1 . . ?
C8 C7 C12 118.73(16) . . ?
C8 C7 P1 123.71(14) . . ?
C12 C7 P1 117.50(12) . . ?
N1 C6 C5 109.70(15) . . ?
N1 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N1 C6 H6AB 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C4 C5 C6 111.76(16) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5AB 109.3 . . ?
C6 C5 H5AB 109.3 . . ?
H5A C5 H5AB 107.9 . . ?
C8 C9 C10 120.52(16) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C8 C7 120.38(17) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C9 C10 C11 119.69(17) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C14 C13 C18 119.33(16) . . ?
C14 C13 P1 122.36(13) . . ?
C18 C13 P1 117.97(13) . . ?
C11 C12 C7 120.58(16) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C10 C11 C12 120.03(17) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C15 C14 C13 120.37(17) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.27(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.60(17) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.70(17) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.69(17) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N2 C19 C20 110.73(15) . . ?
N2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 111.53(15) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.96(14) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.63(15) . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N2 C23 C22 109.90(13) . . ?
N2 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
N2 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C29 118.68(15) . . ?
C25 C24 P2 121.13(13) . . ?
C29 C24 P2 120.18(13) . . ?
C26 C25 C24 120.62(17) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.20(17) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.88(17) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.37(17) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.22(16) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C35 C30 C31 118.89(15) . . ?
C35 C30 P2 119.66(13) . . ?
C31 C30 P2 121.05(13) . . ?
C32 C31 C30 120.37(16) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.32(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.92(17) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.13(17) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 120.35(16) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_AK-030_twin1_hklf5_sq_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 1993243'
loop_
_audit_author_name
_audit_author_address
'Bert Mallick'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H94 N4 O6 P4 Rh2'
_chemical_formula_sum            'C82 H94 N4 O6 P4 Rh2'
_chemical_formula_weight         1561.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0618(2)
_cell_length_b                   16.9278(3)
_cell_length_c                   19.7394(3)
_cell_angle_alpha                88.8630(10)
_cell_angle_beta                 89.7720(10)
_cell_angle_gamma                77.8600(10)
_cell_volume                     4592.69(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29583
_cell_measurement_theta_min      3.7260
_cell_measurement_theta_max      76.7190

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.922
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_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   ?

_diffrn_ambient_temperature      100(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29512
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.215
_diffrn_reflns_theta_max         77.144
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29512
_reflns_number_gt                27267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.20a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+3.1721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29512
_refine_ls_number_parameters     888
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.3382(2) 0.3683(2) 0.80582(17) 0.0384(7) Uani 1 1 d . . . . .
H2A H 0.270030 0.395632 0.814830 0.046 Uiso 1 1 calc R U . . .
H2AB H 0.361275 0.395071 0.765814 0.046 Uiso 1 1 calc R U . . .
N2 N -0.05304(18) 0.32255(16) 0.76022(15) 0.0375(6) Uani 1 1 d . . . . .
P2 P 0.04706(5) 0.36038(4) 0.76660(4) 0.02869(14) Uani 1 1 d . U . . .
O2 O 0.09808(18) 0.24216(14) 1.00959(11) 0.0409(5) Uani 1 1 d . . . . .
Rh2 Rh 0.49942(2) 0.27494(2) 0.41013(2) 0.03020(6) Uani 1 1 d . . . . .
C10 C 0.2436(3) 0.2007(3) 0.54303(18) 0.0601(11) Uani 1 1 d . . . . .
H10 H 0.244565 0.189604 0.496019 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1740(3) 0.1775(3) 0.58480(19) 0.0538(10) Uani 1 1 d . . . . .
H11 H 0.126732 0.151397 0.566347 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1608(2) 0.36397(19) 0.92858(15) 0.0346(6) Uani 1 1 d . . . . .
C12 C 0.1742(2) 0.1928(2) 0.65351(16) 0.0407(7) Uani 1 1 d . . . . .
H12 H 0.126753 0.176743 0.682064 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0674(3) 0.1106(2) 0.92079(18) 0.0418(7) Uani 1 1 d . . . . .
C18 C 0.3043(3) 0.1350(2) 0.87697(17) 0.0428(7) Uani 1 1 d . . . . .
H18 H 0.307877 0.181595 0.902135 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0253(3) 0.3825(2) 0.62642(18) 0.0477(8) Uani 1 1 d . . . . .
H35 H -0.026604 0.354805 0.631077 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1785(3) 0.4621(2) 0.6118(2) 0.0553(10) Uani 1 1 d . . . . .
H32 H 0.230860 0.489230 0.606901 0.066 Uiso 1 1 calc R U . . .
C8 C 0.3118(3) 0.2550(2) 0.63875(18) 0.0465(8) Uani 1 1 d . . . . .
H8 H 0.359139 0.281458 0.656633 0.056 Uiso 1 1 calc R U . . .
C26 C -0.0187(3) 0.5944(2) 0.8355(2) 0.0486(8) Uani 1 1 d . . . . .
H26 H -0.011581 0.646534 0.820405 0.058 Uiso 1 1 calc R U . . .
P1 P 0.24480(5) 0.24612(4) 0.77245(4) 0.02769(15) Uani 1 1 d . . . . .
Rh1 Rh 0.12185(2) 0.27309(2) 0.90903(2) 0.02958(6) Uani 1 1 d . . . . .
O1 O 0.08056(17) 0.16727(13) 0.88127(11) 0.0370(5) Uani 1 1 d . . . . .
N1 N 0.34226(19) 0.28362(17) 0.79147(14) 0.0383(6) Uani 1 1 d . . . . .
C1 C 0.1405(2) 0.29772(17) 0.80607(14) 0.0282(5) Uani 1 1 d . . . . .
C22 C -0.1262(3) 0.2098(2) 0.7979(2) 0.0533(9) Uani 1 1 d . . . . .
H22A H -0.110417 0.215700 0.846171 0.064 Uiso 1 1 calc R U . . .
H22B H -0.125432 0.151993 0.790449 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1265(4) 0.4480(3) 0.55591(19) 0.0642(12) Uani 1 1 d . . . . .
H33 H 0.143669 0.465018 0.512207 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0776(2) 0.39621(18) 0.68338(16) 0.0341(6) Uani 1 1 d . . . . .
C13 C 0.2796(2) 0.14323(18) 0.80829(15) 0.0325(6) Uani 1 1 d . . . . .
C38 C 0.0677(3) 0.1112(2) 0.99166(19) 0.0530(10) Uani 1 1 d . . . . .
H38 H 0.058772 0.063571 1.014856 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2978(3) -0.0023(2) 0.8041(2) 0.0567(10) Uani 1 1 d . . . . .
H15 H 0.296099 -0.049271 0.778966 0.068 Uiso 1 1 calc R U . . .
C25 C 0.0114(3) 0.52809(19) 0.79340(18) 0.0404(6) Uani 1 1 d . U . . .
H25 H 0.038596 0.535442 0.750200 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0799(3) 0.1760(2) 1.03128(18) 0.0485(8) Uani 1 1 d . . . . .
C24 C 0.0014(2) 0.45147(18) 0.81485(16) 0.0337(5) Uani 1 1 d . U . . .
C20 C -0.2265(3) 0.3494(3) 0.7889(3) 0.0624(11) Uani 1 1 d . . . . .
H20A H -0.290922 0.382278 0.776023 0.075 Uiso 1 1 calc R U . . .
H20B H -0.213887 0.360943 0.836657 0.075 Uiso 1 1 calc R U . . .
C34 C 0.0492(4) 0.4092(3) 0.5630(2) 0.0650(12) Uani 1 1 d . . . . .
H34 H 0.012664 0.400973 0.524418 0.078 Uiso 1 1 calc R U . . .
C31 C 0.1537(3) 0.4363(2) 0.67547(18) 0.0439(8) Uani 1 1 d . . . . .
H31 H 0.189199 0.446210 0.714094 0.053 Uiso 1 1 calc R U . . .
C40 C 0.0689(5) 0.1697(3) 1.1071(2) 0.0705(14) Uani 1 1 d . . . . .
H40A H 0.007508 0.204583 1.120996 0.106 Uiso 1 1 calc R U . . .
H40B H 0.123261 0.186731 1.129329 0.106 Uiso 1 1 calc R U . . .
H40C H 0.068855 0.113542 1.120236 0.106 Uiso 1 1 calc R U . . .
C36 C 0.0491(3) 0.0362(2) 0.8853(2) 0.0539(9) Uani 1 1 d . . . . .
H36A H 0.072318 -0.011869 0.913923 0.081 Uiso 1 1 calc R U . . .
H36B H 0.083961 0.030286 0.841957 0.081 Uiso 1 1 calc R U . . .
H36C H -0.020770 0.042315 0.877033 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5053(3) 0.3289(3) 0.8576(2) 0.0538(9) Uani 1 1 d . . . . .
H4A H 0.536568 0.353176 0.819863 0.065 Uiso 1 1 calc R U . . .
H4AB H 0.543087 0.331647 0.899398 0.065 Uiso 1 1 calc R U . . .
O4 O 0.60027(17) 0.17116(13) 0.38422(10) 0.0367(5) Uani 1 1 d . . . . .
N4 N 0.27193(19) 0.27479(17) 0.29850(13) 0.0354(5) Uani 1 1 d . . . . .
C5 C 0.5056(3) 0.2408(3) 0.8425(2) 0.0572(10) Uani 1 1 d . . . . .
H5A H 0.572968 0.211382 0.833514 0.069 Uiso 1 1 calc R U . . .
H5AB H 0.480693 0.214799 0.882196 0.069 Uiso 1 1 calc R U . . .
O5 O 0.54130(17) 0.25086(13) 0.51060(10) 0.0383(5) Uani 1 1 d . . . . .
C7 C 0.2424(2) 0.23100(18) 0.68112(15) 0.0340(6) Uani 1 1 d . . . . .
C76 C 0.4799(2) 0.1909(2) 0.15290(15) 0.0366(7) Uani 1 1 d . . . . .
H76 H 0.537187 0.171685 0.178750 0.044 Uiso 1 1 calc R U . . .
C71 C 0.3933(2) 0.22686(18) 0.18548(14) 0.0330(6) Uani 1 1 d . . . . .
C65 C 0.4123(2) 0.13877(18) 0.31557(15) 0.0337(6) Uani 1 1 d . . . . .
P3 P 0.52218(5) 0.35854(4) 0.26467(4) 0.02870(14) Uani 1 1 d . . . . .
C3 C 0.4009(3) 0.3763(2) 0.86682(19) 0.0483(8) Uani 1 1 d . . . . .
H3A H 0.372543 0.356089 0.907962 0.058 Uiso 1 1 calc R U . . .
H3AB H 0.401451 0.434102 0.873274 0.058 Uiso 1 1 calc R U . . .
O3 O 0.18694(18) 0.42314(14) 0.93948(12) 0.0427(5) Uani 1 1 d . . . . .
N3 N 0.64120(19) 0.32251(16) 0.25343(15) 0.0386(6) Uani 1 1 d . . . . .
C78 C 0.6494(2) 0.11954(19) 0.42539(16) 0.0373(7) Uani 1 1 d . . . . .
P4 P 0.38843(6) 0.24005(5) 0.27694(4) 0.02914(15) Uani 1 1 d . . . . .
C55 C 0.4658(3) 0.5245(2) 0.29545(18) 0.0441(8) Uani 1 1 d . . . . .
H55 H 0.430884 0.531450 0.253920 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5216(2) 0.44953(18) 0.31289(15) 0.0328(6) Uani 1 1 d . . . . .
C6 C 0.4427(3) 0.2361(3) 0.7816(2) 0.0536(10) Uani 1 1 d . . . . .
H6A H 0.471647 0.257059 0.741061 0.064 Uiso 1 1 calc R U . . .
H6AB H 0.440500 0.178928 0.773784 0.064 Uiso 1 1 calc R U . . .
O6 O 0.35328(18) 0.42268(15) 0.44074(12) 0.0455(6) Uani 1 1 d . . . . .
C48 C 0.4690(3) 0.39494(18) 0.18295(16) 0.0371(7) Uani 1 1 d . . . . .
C42 C 0.4653(2) 0.29441(17) 0.30732(13) 0.0280(5) Uani 1 1 d . . . . .
C72 C 0.3114(3) 0.2563(2) 0.14579(17) 0.0406(7) Uani 1 1 d . . . . .
H72 H 0.252718 0.282060 0.167245 0.049 Uiso 1 1 calc R U . . .
C66 C 0.3900(2) 0.1326(2) 0.38420(16) 0.0380(7) Uani 1 1 d . . . . .
H66 H 0.355762 0.178761 0.407171 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2790(3) 0.0740(2) 0.77174(17) 0.0417(7) Uani 1 1 d . . . . .
H14 H 0.265927 0.078387 0.724482 0.050 Uiso 1 1 calc R U . . .
C82 C 0.4110(2) 0.3651(2) 0.42956(15) 0.0359(6) Uani 1 1 d . . . . .
C79 C 0.6528(3) 0.12533(19) 0.49553(16) 0.0384(7) Uani 1 1 d . . . . .
H79 H 0.692778 0.081761 0.519761 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3184(3) -0.0090(2) 0.8717(2) 0.0612(11) Uani 1 1 d . . . . .
H16 H 0.329343 -0.060354 0.893990 0.073 Uiso 1 1 calc R U . . .
C80 C 0.6023(3) 0.18980(19) 0.53340(16) 0.0378(7) Uani 1 1 d . . . . .
C19 C -0.1490(3) 0.3730(2) 0.7440(2) 0.0521(9) Uani 1 1 d . . . . .
H19A H -0.164760 0.366255 0.695927 0.062 Uiso 1 1 calc R U . . .
H19B H -0.147738 0.430555 0.750702 0.062 Uiso 1 1 calc R U . . .
C74 C 0.3996(3) 0.2123(2) 0.04514(17) 0.0517(9) Uani 1 1 d . . . . .
H74 H 0.401767 0.207184 -0.002705 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6833(2) 0.23639(19) 0.24731(18) 0.0380(7) Uani 1 1 d . . . . .
H47A H 0.695374 0.223439 0.198935 0.046 Uiso 1 1 calc R U . . .
H47B H 0.636766 0.204544 0.264993 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4175(3) 0.0592(2) 0.41918(18) 0.0466(8) Uani 1 1 d . . . . .
H67 H 0.403757 0.055836 0.466183 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3721(3) 0.4345(2) 0.17744(18) 0.0457(8) Uani 1 1 d . . . . .
H49 H 0.332283 0.442358 0.216759 0.055 Uiso 1 1 calc R U . . .
C70 C 0.4589(3) 0.0691(2) 0.28237(18) 0.0455(8) Uani 1 1 d . . . . .
H70 H 0.472094 0.071707 0.235235 0.055 Uiso 1 1 calc R U . . .
C59 C 0.5761(3) 0.4423(2) 0.37242(18) 0.0418(7) Uani 1 1 d . . . . .
H59 H 0.618017 0.392261 0.384125 0.050 Uiso 1 1 calc R U . . .
C58 C 0.5696(3) 0.5082(2) 0.41490(19) 0.0474(8) Uani 1 1 d . . . . .
H58 H 0.605618 0.502362 0.455990 0.057 Uiso 1 1 calc R U . . .
C60 C 0.2310(2) 0.3613(2) 0.30998(17) 0.0412(7) Uani 1 1 d . . . . .
H60A H 0.196011 0.386004 0.268819 0.049 Uiso 1 1 calc R U . . .
H60B H 0.284405 0.389572 0.318882 0.049 Uiso 1 1 calc R U . . .
C63 C 0.1286(3) 0.2347(3) 0.3490(2) 0.0550(10) Uani 1 1 d . . . . .
H63A H 0.164558 0.210600 0.389960 0.066 Uiso 1 1 calc R U . . .
H63B H 0.076829 0.204599 0.340163 0.066 Uiso 1 1 calc R U . . .
C50 C 0.3328(4) 0.4629(3) 0.1145(2) 0.0648(12) Uani 1 1 d . . . . .
H50 H 0.266638 0.490175 0.111225 0.078 Uiso 1 1 calc R U . . .
C77 C 0.7093(3) 0.0452(2) 0.39323(19) 0.0517(9) Uani 1 1 d . . . . .
H77A H 0.725291 0.001676 0.427375 0.078 Uiso 1 1 calc R U . . .
H77B H 0.769535 0.057718 0.374976 0.078 Uiso 1 1 calc R U . . .
H77C H 0.672138 0.028090 0.356459 0.078 Uiso 1 1 calc R U . . .
C75 C 0.4821(3) 0.1833(2) 0.08265(17) 0.0453(8) Uani 1 1 d . . . . .
H75 H 0.540649 0.158135 0.060759 0.054 Uiso 1 1 calc R U . . .
C21 C -0.2281(3) 0.2597(3) 0.7829(3) 0.0660(13) Uani 1 1 d . . . . .
H21A H -0.248117 0.248806 0.736539 0.079 Uiso 1 1 calc R U . . .
H21B H -0.275437 0.244827 0.815386 0.079 Uiso 1 1 calc R U . . .
C64 C 0.1976(3) 0.2264(2) 0.2892(2) 0.0470(8) Uani 1 1 d . . . . .
H64A H 0.229747 0.168842 0.284221 0.056 Uiso 1 1 calc R U . . .
H64B H 0.160457 0.244507 0.247194 0.056 Uiso 1 1 calc R U . . .
C23 C -0.0491(2) 0.2355(2) 0.75377(18) 0.0384(7) Uani 1 1 d . . . . .
H23A H 0.016018 0.204724 0.767523 0.046 Uiso 1 1 calc R U . . .
H23B H -0.059788 0.223368 0.705893 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5113(3) 0.5817(2) 0.3974(2) 0.0491(9) Uani 1 1 d . . . . .
H57 H 0.506452 0.626331 0.426539 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0582(3) 0.5854(2) 0.8978(2) 0.0480(8) Uani 1 1 d . . . . .
H27 H -0.076628 0.630530 0.926416 0.058 Uiso 1 1 calc R U . . .
C61 C 0.1613(3) 0.3713(3) 0.3699(2) 0.0537(9) Uani 1 1 d . . . . .
H61A H 0.130479 0.429226 0.374258 0.064 Uiso 1 1 calc R U . . .
H61B H 0.198341 0.353444 0.411979 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0711(3) 0.5099(2) 0.91883(19) 0.0481(8) Uani 1 1 d . . . . .
H28 H -0.099512 0.503466 0.961792 0.058 Uiso 1 1 calc R U . . .
C62 C 0.0824(3) 0.3227(3) 0.3618(2) 0.0579(10) Uani 1 1 d . . . . .
H62A H 0.042231 0.326551 0.403365 0.069 Uiso 1 1 calc R U . . .
H62B H 0.039516 0.345205 0.323349 0.069 Uiso 1 1 calc R U . . .
C29 C -0.0427(2) 0.4429(2) 0.87750(17) 0.0400(6) Uani 1 1 d . U . . .
H29 H -0.053321 0.391614 0.891926 0.048 Uiso 1 1 calc R U . . .
C45 C 0.8495(3) 0.2659(3) 0.2643(3) 0.0726(14) Uani 1 1 d . . . . .
H45A H 0.908763 0.252807 0.292773 0.087 Uiso 1 1 calc R U . . .
H45B H 0.868854 0.255134 0.216571 0.087 Uiso 1 1 calc R U . . .
C51 C 0.3894(5) 0.4515(3) 0.0574(2) 0.0799(14) Uani 1 1 d . U . . .
H51 H 0.362774 0.471226 0.014676 0.096 Uiso 1 1 calc R U . . .
C46 C 0.7782(3) 0.2132(3) 0.2864(2) 0.0556(10) Uani 1 1 d . . . . .
H46A H 0.807986 0.155695 0.278607 0.067 Uiso 1 1 calc R U . . .
H46B H 0.764933 0.219624 0.335520 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7077(3) 0.3749(2) 0.2325(3) 0.0628(12) Uani 1 1 d . . . . .
H43A H 0.676114 0.432049 0.240024 0.075 Uiso 1 1 calc R U . . .
H43B H 0.721737 0.368498 0.183466 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3099(3) 0.2390(3) 0.5691(2) 0.0578(10) Uani 1 1 d . . . . .
H9 H 0.356252 0.255420 0.539828 0.069 Uiso 1 1 calc R U . . .
C81 C 0.6214(3) 0.1897(2) 0.60918(17) 0.0471(8) Uani 1 1 d . . . . .
H81A H 0.654677 0.135514 0.624306 0.071 Uiso 1 1 calc R U . . .
H81B H 0.559456 0.205296 0.633320 0.071 Uiso 1 1 calc R U . . .
H81C H 0.662389 0.228405 0.618760 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4834(5) 0.4120(3) 0.0621(2) 0.0785(14) Uani 1 1 d . U . . .
H52 H 0.522208 0.404097 0.022330 0.094 Uiso 1 1 calc R U . . .
C44 C 0.8012(3) 0.3542(3) 0.2716(3) 0.0815(17) Uani 1 1 d . . . . .
H44A H 0.787884 0.365792 0.320125 0.098 Uiso 1 1 calc R U . . .
H44B H 0.845852 0.388353 0.254992 0.098 Uiso 1 1 calc R U . . .
C53 C 0.5245(4) 0.3828(2) 0.12401(19) 0.0564(10) Uani 1 1 d . . . . .
H53 H 0.590411 0.354640 0.126115 0.068 Uiso 1 1 calc R U . . .
C56 C 0.4603(3) 0.5901(2) 0.3379(2) 0.0526(9) Uani 1 1 d . . . . .
H56 H 0.420731 0.640943 0.325498 0.063 Uiso 1 1 calc R U . . .
C73 C 0.3128(3) 0.2492(2) 0.07625(18) 0.0510(9) Uani 1 1 d . . . . .
H73 H 0.255848 0.269037 0.050129 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3235(3) 0.0604(3) 0.9083(2) 0.0538(9) Uani 1 1 d . . . . .
H17 H 0.340291 0.055588 0.954958 0.065 Uiso 1 1 calc R U . . .
C68 C 0.4643(3) -0.0082(2) 0.3861(2) 0.0545(9) Uani 1 1 d . . . . .
H68 H 0.482090 -0.058353 0.409995 0.065 Uiso 1 1 calc R U . . .
C69 C 0.4860(4) -0.0035(2) 0.3176(2) 0.0587(10) Uani 1 1 d . . . . .
H69 H 0.519468 -0.050242 0.294915 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 N1 1.456(4) . ?
C2 C3 1.521(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
N2 C19 1.470(4) . ?
N2 C23 1.470(4) . ?
N2 P2 1.671(3) . ?
P2 C1 1.687(3) . ?
P2 C30 1.821(3) . ?
P2 C24 1.826(3) . ?
O2 C39 1.266(4) . ?
O2 Rh1 2.086(2) . ?
Rh2 C82 1.801(3) . ?
Rh2 O5 2.079(2) . ?
Rh2 O4 2.084(2) . ?
Rh2 C42 2.091(3) . ?
C10 C9 1.350(7) . ?
C10 C11 1.391(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C41 O3 1.161(4) . ?
C41 Rh1 1.787(3) . ?
C12 C7 1.385(5) . ?
C12 H12 0.9500 . ?
C37 O1 1.268(4) . ?
C37 C38 1.399(5) . ?
C37 C36 1.522(5) . ?
C18 C17 1.370(5) . ?
C18 C13 1.398(4) . ?
C18 H18 0.9500 . ?
C35 C34 1.386(6) . ?
C35 C30 1.395(5) . ?
C35 H35 0.9500 . ?
C32 C33 1.378(7) . ?
C32 C31 1.389(5) . ?
C32 H32 0.9500 . ?
C8 C7 1.401(5) . ?
C8 C9 1.408(5) . ?
C8 H8 0.9500 . ?
C26 C27 1.367(6) . ?
C26 C25 1.402(5) . ?
C26 H26 0.9500 . ?
P1 N1 1.674(3) . ?
P1 C1 1.683(3) . ?
P1 C7 1.827(3) . ?
P1 C13 1.835(3) . ?
Rh1 O1 2.080(2) . ?
Rh1 C1 2.093(3) . ?
N1 C6 1.485(4) . ?
C22 C23 1.517(5) . ?
C22 C21 1.530(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C33 C34 1.389(7) . ?
C33 H33 0.9500 . ?
C30 C31 1.389(5) . ?
C13 C14 1.389(5) . ?
C38 C39 1.400(5) . ?
C38 H38 0.9500 . ?
C15 C16 1.364(6) . ?
C15 C14 1.405(5) . ?
C15 H15 0.9500 . ?
C25 C24 1.391(4) . ?
C25 H25 0.9500 . ?
C39 C40 1.508(5) . ?
C24 C29 1.400(5) . ?
C20 C19 1.514(6) . ?
C20 C21 1.529(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C34 H34 0.9500 . ?
C31 H31 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C4 C5 1.526(6) . ?
C4 C3 1.530(5) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
O4 C78 1.274(4) . ?
N4 C64 1.471(4) . ?
N4 C60 1.478(4) . ?
N4 P4 1.676(3) . ?
C5 C6 1.507(6) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
O5 C80 1.272(4) . ?
C76 C75 1.395(4) . ?
C76 C71 1.401(5) . ?
C76 H76 0.9500 . ?
C71 C72 1.393(4) . ?
C71 P4 1.823(3) . ?
C65 C66 1.396(4) . ?
C65 C70 1.397(5) . ?
C65 P4 1.828(3) . ?
P3 N3 1.672(3) . ?
P3 C42 1.688(3) . ?
P3 C48 1.821(3) . ?
P3 C54 1.825(3) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N3 C47 1.461(4) . ?
N3 C43 1.471(4) . ?
C78 C79 1.392(4) . ?
C78 C77 1.509(5) . ?
P4 C42 1.680(3) . ?
C55 C54 1.382(5) . ?
C55 C56 1.393(5) . ?
C55 H55 0.9500 . ?
C54 C59 1.395(5) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
O6 C82 1.154(4) . ?
C48 C49 1.390(5) . ?
C48 C53 1.393(5) . ?
C72 C73 1.380(5) . ?
C72 H72 0.9500 . ?
C66 C67 1.391(5) . ?
C66 H66 0.9500 . ?
C14 H14 0.9500 . ?
C79 C80 1.398(5) . ?
C79 H79 0.9500 . ?
C16 C17 1.406(6) . ?
C16 H16 0.9500 . ?
C80 C81 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C74 C75 1.374(6) . ?
C74 C73 1.396(6) . ?
C74 H74 0.9500 . ?
C47 C46 1.519(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C67 C68 1.368(6) . ?
C67 H67 0.9500 . ?
C49 C50 1.396(5) . ?
C49 H49 0.9500 . ?
C70 C69 1.383(5) . ?
C70 H70 0.9500 . ?
C59 C58 1.396(5) . ?
C59 H59 0.9500 . ?
C58 C57 1.376(6) . ?
C58 H58 0.9500 . ?
C60 C61 1.522(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C63 C64 1.515(5) . ?
C63 C62 1.520(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C50 C51 1.370(8) . ?
C50 H50 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C75 H75 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C57 C56 1.368(6) . ?
C57 H57 0.9500 . ?
C27 C28 1.384(6) . ?
C27 H27 0.9500 . ?
C61 C62 1.524(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C28 C29 1.397(5) . ?
C28 H28 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C29 H29 0.9500 . ?
C45 C44 1.515(7) . ?
C45 C46 1.533(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C51 C52 1.352(9) . ?
C51 H51 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C43 C44 1.501(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C9 H9 0.9500 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C52 C53 1.389(6) . ?
C52 H52 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C53 H53 0.9500 . ?
C56 H56 0.9500 . ?
C73 H73 0.9500 . ?
C17 H17 0.9500 . ?
C68 C69 1.389(6) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C2 C3 110.8(3) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2AB 109.5 . . ?
C3 C2 H2AB 109.5 . . ?
H2A C2 H2AB 108.1 . . ?
C19 N2 C23 113.3(3) . . ?
C19 N2 P2 122.7(2) . . ?
C23 N2 P2 122.4(2) . . ?
N2 P2 C1 113.93(14) . . ?
N2 P2 C30 109.08(15) . . ?
C1 P2 C30 114.03(14) . . ?
N2 P2 C24 101.26(14) . . ?
C1 P2 C24 112.13(14) . . ?
C30 P2 C24 105.35(14) . . ?
C39 O2 Rh1 126.7(2) . . ?
C82 Rh2 O5 93.84(11) . . ?
C82 Rh2 O4 178.05(11) . . ?
O5 Rh2 O4 88.11(8) . . ?
C82 Rh2 C42 89.53(12) . . ?
O5 Rh2 C42 176.45(10) . . ?
O4 Rh2 C42 88.53(10) . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O3 C41 Rh1 178.1(3) . . ?
C7 C12 C11 120.9(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
O1 C37 C38 126.4(3) . . ?
O1 C37 C36 114.6(3) . . ?
C38 C37 C36 119.0(3) . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C34 C35 C30 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N1 P1 C1 113.75(14) . . ?
N1 P1 C7 109.02(15) . . ?
C1 P1 C7 115.48(14) . . ?
N1 P1 C13 101.39(14) . . ?
C1 P1 C13 111.98(14) . . ?
C7 P1 C13 103.88(14) . . ?
C41 Rh1 O1 176.87(11) . . ?
C41 Rh1 O2 95.08(11) . . ?
O1 Rh1 O2 87.82(9) . . ?
C41 Rh1 C1 88.92(12) . . ?
O1 Rh1 C1 88.20(10) . . ?
O2 Rh1 C1 175.91(10) . . ?
C37 O1 Rh1 126.5(2) . . ?
C2 N1 C6 113.5(3) . . ?
C2 N1 P1 123.9(2) . . ?
C6 N1 P1 121.6(2) . . ?
P1 C1 P2 128.56(17) . . ?
P1 C1 Rh1 114.61(15) . . ?
P2 C1 Rh1 116.66(14) . . ?
C23 C22 C21 112.2(4) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C31 C30 C35 119.2(3) . . ?
C31 C30 P2 120.8(3) . . ?
C35 C30 P2 120.1(3) . . ?
C14 C13 C18 118.8(3) . . ?
C14 C13 P1 123.7(2) . . ?
C18 C13 P1 117.5(2) . . ?
C37 C38 C39 125.5(3) . . ?
C37 C38 H38 117.2 . . ?
C39 C38 H38 117.2 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
O2 C39 C38 126.2(3) . . ?
O2 C39 C40 115.0(3) . . ?
C38 C39 C40 118.8(3) . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 P2 123.2(2) . . ?
C29 C24 P2 118.0(2) . . ?
C19 C20 C21 111.5(4) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C4 C3 110.2(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4AB 109.6 . . ?
C3 C4 H4AB 109.6 . . ?
H4A C4 H4AB 108.1 . . ?
C78 O4 Rh2 126.2(2) . . ?
C64 N4 C60 113.7(3) . . ?
C64 N4 P4 121.7(2) . . ?
C60 N4 P4 122.7(2) . . ?
C6 C5 C4 110.0(4) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5AB 109.7 . . ?
C4 C5 H5AB 109.7 . . ?
H5A C5 H5AB 108.2 . . ?
C80 O5 Rh2 126.7(2) . . ?
C12 C7 C8 119.3(3) . . ?
C12 C7 P1 120.1(2) . . ?
C8 C7 P1 120.5(3) . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C71 C76 H76 119.9 . . ?
C72 C71 C76 118.3(3) . . ?
C72 C71 P4 120.3(3) . . ?
C76 C71 P4 121.4(2) . . ?
C66 C65 C70 118.6(3) . . ?
C66 C65 P4 117.2(2) . . ?
C70 C65 P4 124.0(2) . . ?
N3 P3 C42 113.85(14) . . ?
N3 P3 C48 108.19(16) . . ?
C42 P3 C48 115.30(15) . . ?
N3 P3 C54 101.98(14) . . ?
C42 P3 C54 111.29(14) . . ?
C48 P3 C54 105.06(14) . . ?
C2 C3 C4 111.3(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
C4 C3 H3AB 109.4 . . ?
H3A C3 H3AB 108.0 . . ?
C47 N3 C43 113.5(3) . . ?
C47 N3 P3 122.8(2) . . ?
C43 N3 P3 122.1(2) . . ?
O4 C78 C79 126.7(3) . . ?
O4 C78 C77 115.2(3) . . ?
C79 C78 C77 118.1(3) . . ?
N4 P4 C42 114.01(14) . . ?
N4 P4 C71 107.86(14) . . ?
C42 P4 C71 115.03(14) . . ?
N4 P4 C65 101.49(14) . . ?
C42 P4 C65 110.70(14) . . ?
C71 P4 C65 106.67(14) . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C55 C54 C59 118.1(3) . . ?
C55 C54 P3 123.4(2) . . ?
C59 C54 P3 118.4(2) . . ?
N1 C6 C5 111.3(3) . . ?
N1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
N1 C6 H6AB 109.4 . . ?
C5 C6 H6AB 109.4 . . ?
H6A C6 H6AB 108.0 . . ?
C49 C48 C53 118.2(3) . . ?
C49 C48 P3 121.2(3) . . ?
C53 C48 P3 120.6(3) . . ?
P4 C42 P3 128.26(16) . . ?
P4 C42 Rh2 115.15(15) . . ?
P3 C42 Rh2 116.51(14) . . ?
C73 C72 C71 122.0(3) . . ?
C73 C72 H72 119.0 . . ?
C71 C72 H72 119.0 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
O6 C82 Rh2 178.5(3) . . ?
C78 C79 C80 125.6(3) . . ?
C78 C79 H79 117.2 . . ?
C80 C79 H79 117.2 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
O5 C80 C79 126.3(3) . . ?
O5 C80 C81 115.1(3) . . ?
C79 C80 C81 118.6(3) . . ?
N2 C19 C20 110.5(3) . . ?
N2 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N2 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
N3 C47 C46 110.9(3) . . ?
N3 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C69 C70 C65 120.5(3) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C54 C59 C58 120.5(3) . . ?
C54 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C57 C58 C59 120.2(3) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
N4 C60 C61 110.6(3) . . ?
N4 C60 H60A 109.5 . . ?
C61 C60 H60A 109.5 . . ?
N4 C60 H60B 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C64 C63 C62 111.6(3) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 108.0 . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C75 C76 119.9(3) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C20 C21 C22 108.8(3) . . ?
C20 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N4 C64 C63 110.9(3) . . ?
N4 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
N4 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
N2 C23 C22 110.4(3) . . ?
N2 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N2 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C56 C57 C58 119.7(3) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C60 C61 C62 111.8(3) . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C63 C62 C61 110.0(3) . . ?
C63 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C28 C29 C24 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C44 C45 C46 109.4(4) . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C52 C51 C50 119.7(4) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C47 C46 C45 111.0(4) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N3 C43 C44 111.0(4) . . ?
N3 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
N3 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C51 C52 C53 121.4(5) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C52 C53 C48 120.0(5) . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C57 C56 C55 120.5(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C72 C73 C74 118.5(3) . . ?
C72 C73 H73 120.7 . . ?
C74 C73 H73 120.7 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C67 C68 C69 120.3(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.0(4) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N2 P2 C1 163.9(3) . . . . ?
C23 N2 P2 C1 -31.4(3) . . . . ?
C19 N2 P2 C30 -67.4(3) . . . . ?
C23 N2 P2 C30 97.3(3) . . . . ?
C19 N2 P2 C24 43.4(3) . . . . ?
C23 N2 P2 C24 -151.9(3) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C7 0.2(5) . . . . ?
C38 C37 O1 Rh1 7.4(5) . . . . ?
C36 C37 O1 Rh1 -173.1(2) . . . . ?
C3 C2 N1 C6 -55.4(4) . . . . ?
C3 C2 N1 P1 136.2(3) . . . . ?
C1 P1 N1 C2 -28.0(3) . . . . ?
C7 P1 N1 C2 102.5(3) . . . . ?
C13 P1 N1 C2 -148.3(3) . . . . ?
C1 P1 N1 C6 164.5(3) . . . . ?
C7 P1 N1 C6 -65.1(3) . . . . ?
C13 P1 N1 C6 44.1(3) . . . . ?
N1 P1 C1 P2 106.9(2) . . . . ?
C7 P1 C1 P2 -20.2(3) . . . . ?
C13 P1 C1 P2 -138.9(2) . . . . ?
N1 P1 C1 Rh1 -78.04(19) . . . . ?
C7 P1 C1 Rh1 154.79(15) . . . . ?
C13 P1 C1 Rh1 36.2(2) . . . . ?
N2 P2 C1 P1 108.5(2) . . . . ?
C30 P2 C1 P1 -17.7(3) . . . . ?
C24 P2 C1 P1 -137.3(2) . . . . ?
N2 P2 C1 Rh1 -66.49(19) . . . . ?
C30 P2 C1 Rh1 167.39(15) . . . . ?
C24 P2 C1 Rh1 47.8(2) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C34 C35 C30 C31 -0.4(5) . . . . ?
C34 C35 C30 P2 -179.5(3) . . . . ?
N2 P2 C30 C31 175.0(3) . . . . ?
C1 P2 C30 C31 -56.4(3) . . . . ?
C24 P2 C30 C31 67.0(3) . . . . ?
N2 P2 C30 C35 -6.0(3) . . . . ?
C1 P2 C30 C35 122.6(3) . . . . ?
C24 P2 C30 C35 -114.0(3) . . . . ?
C17 C18 C13 C14 -2.9(5) . . . . ?
C17 C18 C13 P1 174.8(3) . . . . ?
N1 P1 C13 C14 -126.6(3) . . . . ?
C1 P1 C13 C14 111.8(3) . . . . ?
C7 P1 C13 C14 -13.5(3) . . . . ?
N1 P1 C13 C18 55.9(3) . . . . ?
C1 P1 C13 C18 -65.7(3) . . . . ?
C7 P1 C13 C18 169.0(3) . . . . ?
O1 C37 C38 C39 1.9(7) . . . . ?
C36 C37 C38 C39 -177.6(4) . . . . ?
C27 C26 C25 C24 -0.1(6) . . . . ?
Rh1 O2 C39 C38 -3.1(6) . . . . ?
Rh1 O2 C39 C40 178.3(3) . . . . ?
C37 C38 C39 O2 -4.3(7) . . . . ?
C37 C38 C39 C40 174.3(4) . . . . ?
C26 C25 C24 C29 2.7(5) . . . . ?
C26 C25 C24 P2 -175.1(3) . . . . ?
N2 P2 C24 C25 -126.1(3) . . . . ?
C1 P2 C24 C25 112.1(3) . . . . ?
C30 P2 C24 C25 -12.5(3) . . . . ?
N2 P2 C24 C29 56.1(3) . . . . ?
C1 P2 C24 C29 -65.7(3) . . . . ?
C30 P2 C24 C29 169.7(3) . . . . ?
C30 C35 C34 C33 1.5(6) . . . . ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C32 C31 C30 0.3(6) . . . . ?
C35 C30 C31 C32 -0.5(5) . . . . ?
P2 C30 C31 C32 178.5(3) . . . . ?
C3 C4 C5 C6 55.5(4) . . . . ?
C11 C12 C7 C8 0.4(5) . . . . ?
C11 C12 C7 P1 -177.1(3) . . . . ?
C9 C8 C7 C12 -0.2(5) . . . . ?
C9 C8 C7 P1 177.2(3) . . . . ?
N1 P1 C7 C12 173.4(3) . . . . ?
C1 P1 C7 C12 -57.1(3) . . . . ?
C13 P1 C7 C12 66.0(3) . . . . ?
N1 P1 C7 C8 -4.0(3) . . . . ?
C1 P1 C7 C8 125.5(3) . . . . ?
C13 P1 C7 C8 -111.5(3) . . . . ?
C75 C76 C71 C72 -1.7(5) . . . . ?
C75 C76 C71 P4 -178.4(3) . . . . ?
N1 C2 C3 C4 54.3(4) . . . . ?
C5 C4 C3 C2 -54.9(4) . . . . ?
C42 P3 N3 C47 30.1(3) . . . . ?
C48 P3 N3 C47 -99.4(3) . . . . ?
C54 P3 N3 C47 150.1(3) . . . . ?
C42 P3 N3 C43 -165.1(3) . . . . ?
C48 P3 N3 C43 65.3(4) . . . . ?
C54 P3 N3 C43 -45.2(4) . . . . ?
Rh2 O4 C78 C79 -6.3(5) . . . . ?
Rh2 O4 C78 C77 173.7(2) . . . . ?
C64 N4 P4 C42 -166.9(3) . . . . ?
C60 N4 P4 C42 30.3(3) . . . . ?
C64 N4 P4 C71 64.1(3) . . . . ?
C60 N4 P4 C71 -98.8(3) . . . . ?
C64 N4 P4 C65 -47.8(3) . . . . ?
C60 N4 P4 C65 149.3(2) . . . . ?
C72 C71 P4 N4 9.7(3) . . . . ?
C76 C71 P4 N4 -173.6(3) . . . . ?
C72 C71 P4 C42 -118.8(3) . . . . ?
C76 C71 P4 C42 57.9(3) . . . . ?
C72 C71 P4 C65 118.0(3) . . . . ?
C76 C71 P4 C65 -65.3(3) . . . . ?
C66 C65 P4 N4 -52.4(3) . . . . ?
C70 C65 P4 N4 133.5(3) . . . . ?
C66 C65 P4 C42 69.0(3) . . . . ?
C70 C65 P4 C42 -105.1(3) . . . . ?
C66 C65 P4 C71 -165.2(2) . . . . ?
C70 C65 P4 C71 20.7(3) . . . . ?
C56 C55 C54 C59 -3.4(5) . . . . ?
C56 C55 C54 P3 173.1(3) . . . . ?
N3 P3 C54 C55 129.5(3) . . . . ?
C42 P3 C54 C55 -108.7(3) . . . . ?
C48 P3 C54 C55 16.7(3) . . . . ?
N3 P3 C54 C59 -54.0(3) . . . . ?
C42 P3 C54 C59 67.8(3) . . . . ?
C48 P3 C54 C59 -166.8(3) . . . . ?
C2 N1 C6 C5 57.0(4) . . . . ?
P1 N1 C6 C5 -134.3(3) . . . . ?
C4 C5 C6 N1 -55.9(4) . . . . ?
N3 P3 C48 C49 -174.6(3) . . . . ?
C42 P3 C48 C49 56.6(3) . . . . ?
C54 P3 C48 C49 -66.2(3) . . . . ?
N3 P3 C48 C53 6.2(3) . . . . ?
C42 P3 C48 C53 -122.6(3) . . . . ?
C54 P3 C48 C53 114.5(3) . . . . ?
N4 P4 C42 P3 -106.8(2) . . . . ?
C71 P4 C42 P3 18.6(3) . . . . ?
C65 P4 C42 P3 139.6(2) . . . . ?
N4 P4 C42 Rh2 76.58(19) . . . . ?
C71 P4 C42 Rh2 -158.08(15) . . . . ?
C65 P4 C42 Rh2 -37.1(2) . . . . ?
N3 P3 C42 P4 -107.0(2) . . . . ?
C48 P3 C42 P4 18.9(3) . . . . ?
C54 P3 C42 P4 138.4(2) . . . . ?
N3 P3 C42 Rh2 69.63(19) . . . . ?
C48 P3 C42 Rh2 -164.46(15) . . . . ?
C54 P3 C42 Rh2 -44.9(2) . . . . ?
C76 C71 C72 C73 1.6(5) . . . . ?
P4 C71 C72 C73 178.4(3) . . . . ?
C70 C65 C66 C67 2.7(5) . . . . ?
P4 C65 C66 C67 -171.7(3) . . . . ?
C18 C13 C14 C15 3.5(5) . . . . ?
P1 C13 C14 C15 -174.0(3) . . . . ?
C16 C15 C14 C13 -1.2(6) . . . . ?
O4 C78 C79 C80 -0.2(6) . . . . ?
C77 C78 C79 C80 179.8(4) . . . . ?
C14 C15 C16 C17 -1.8(7) . . . . ?
Rh2 O5 C80 C79 -1.2(5) . . . . ?
Rh2 O5 C80 C81 177.8(2) . . . . ?
C78 C79 C80 O5 4.4(6) . . . . ?
C78 C79 C80 C81 -174.6(3) . . . . ?
C23 N2 C19 C20 57.4(4) . . . . ?
P2 N2 C19 C20 -136.6(3) . . . . ?
C21 C20 C19 N2 -56.6(5) . . . . ?
C43 N3 C47 C46 55.4(4) . . . . ?
P3 N3 C47 C46 -138.7(3) . . . . ?
C65 C66 C67 C68 -1.9(6) . . . . ?
C53 C48 C49 C50 -1.5(5) . . . . ?
P3 C48 C49 C50 179.2(3) . . . . ?
C66 C65 C70 C69 -2.7(5) . . . . ?
P4 C65 C70 C69 171.2(3) . . . . ?
C55 C54 C59 C58 3.8(5) . . . . ?
P3 C54 C59 C58 -172.9(3) . . . . ?
C54 C59 C58 C57 -1.8(6) . . . . ?
C64 N4 C60 C61 55.4(4) . . . . ?
P4 N4 C60 C61 -140.5(3) . . . . ?
C48 C49 C50 C51 0.4(6) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C71 C76 C75 C74 1.1(5) . . . . ?
C19 C20 C21 C22 54.9(5) . . . . ?
C23 C22 C21 C20 -54.3(5) . . . . ?
C60 N4 C64 C63 -56.1(4) . . . . ?
P4 N4 C64 C63 139.6(3) . . . . ?
C62 C63 C64 N4 55.3(4) . . . . ?
C19 N2 C23 C22 -56.3(4) . . . . ?
P2 N2 C23 C22 137.6(3) . . . . ?
C21 C22 C23 N2 54.9(4) . . . . ?
C59 C58 C57 C56 -0.6(6) . . . . ?
C25 C26 C27 C28 -1.8(6) . . . . ?
N4 C60 C61 C62 -54.1(4) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C64 C63 C62 C61 -54.5(4) . . . . ?
C60 C61 C62 C63 54.1(5) . . . . ?
C27 C28 C29 C24 1.6(6) . . . . ?
C25 C24 C29 C28 -3.4(5) . . . . ?
P2 C24 C29 C28 174.5(3) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
N3 C47 C46 C45 -54.7(5) . . . . ?
C44 C45 C46 C47 55.1(6) . . . . ?
C47 N3 C43 C44 -56.2(5) . . . . ?
P3 N3 C43 C44 137.7(3) . . . . ?
C11 C10 C9 C8 1.2(6) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C50 C51 C52 C53 -0.3(8) . . . . ?
N3 C43 C44 C45 56.2(6) . . . . ?
C46 C45 C44 C43 -56.0(6) . . . . ?
C51 C52 C53 C48 -0.9(7) . . . . ?
C49 C48 C53 C52 1.7(6) . . . . ?
P3 C48 C53 C52 -179.0(3) . . . . ?
C58 C57 C56 C55 1.0(6) . . . . ?
C54 C55 C56 C57 1.1(6) . . . . ?
C71 C72 C73 C74 -0.9(6) . . . . ?
C75 C74 C73 C72 0.2(6) . . . . ?
C13 C18 C17 C16 -0.1(6) . . . . ?
C15 C16 C17 C18 2.4(7) . . . . ?
C66 C67 C68 C69 1.0(6) . . . . ?
C65 C70 C69 C68 1.9(7) . . . . ?
C67 C68 C69 C70 -1.0(7) . . . . ?

_refine_diff_density_max         1.222
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.070




