#------------------------------------------------------------------------------
#$Date: 2020-08-06 14:48:34 +0200 (jue 06 de ago de 2020) $
#$Revision: 254866 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/66/7126696.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126696
loop_
_publ_author_name
'Kroll, Alexander'
'Steinert, Henning'
'Scharf, Lennart T.'
'Scherpf, Thorsten'
'Mallick, Bert'
'Gessner, Viktoria H.'
_publ_section_title
;
 A diamino-substituted carbodiphosphorane as strong C-donor and weak
 N-donor: isolation of monomeric trigonal-planar
 L·ZnCl₂.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8051
_journal_page_last               8054
_journal_paper_doi               10.1039/d0cc02496a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C35 H40 Cl3 In N2 P2'
_chemical_formula_sum            'C35 H40 Cl3 In N2 P2'
_chemical_formula_weight         771.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.952(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2163(4)
_cell_length_b                   32.6718(11)
_cell_length_c                   10.7854(5)
_cell_measurement_reflns_used    13032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0090
_cell_measurement_theta_min      2.6670
_cell_volume                     3404.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25289
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.406
_diffrn_reflns_theta_min         2.705
_exptl_absorpt_coefficient_mu    8.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51250
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0867P)²+4.4529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6007
_reflns_number_total             7031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02496a2.cif
_cod_data_source_block           ak-055
_cod_depositor_comments
'Adding full bibliography for 7126695--7126700.cif.'
_cod_original_cell_volume        3404.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126696
_shelx_shelxl_version_number     2018/1
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
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'
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 . . ?
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 . ?
