#------------------------------------------------------------------------------
#$Date: 2022-10-05 00:59:04 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/08/7130807.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_7130807
loop_
_publ_author_name
'Löwe, Pawel'
'Dielmann, Fabian'
_publ_section_title
;
 Crystalline phosphino(silyl)carbenes that readily form transition metal
 complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04321A
_journal_year                    2022
_chemical_formula_moiety         'Cl, 2(C11 H22 N3 P0.5), 2(C6 H5 F)'
_chemical_formula_sum            'C34 H54 Cl F2 N6 P'
_chemical_formula_weight         651.25
_chemical_name_systematic        (sItBuN)2PCl
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-27 deposited with the CCDC.	2022-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3923(6)
_cell_length_b                   5.86980(10)
_cell_length_c                   26.0141(6)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.28
_cell_volume                     3593.12(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54469
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.605
_diffrn_reflns_theta_min         2.387
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8527.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_preparation       'via EXP PL787'
_exptl_crystal_recrystallization_method
'crystallized by cooling down a saturated solution of fluorobenzene'
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.458
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0484
_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)+(0.0644P)²+0.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9609
_reflns_number_total             10031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04321a2.cif
_cod_data_source_block           p21c_a
_cod_original_cell_volume        3593.12(13)
_cod_database_code               7130807
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: P1B(0.5) P1A(0.5) N1B(0.5) N4B(0.5) N4A(0.5) N1A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C24(H24), C34(H34), C26(H26), C27(H27), C30(H30), C31(H31),
 C25(H25), C32(H32), C33(H33)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C), C16(H16A,H16B,
 H16C), C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C10(H10A,
 H10B,H10C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C9(H9A,H9B,H9C),
 C14(H14A,H14B,H14C)
;
_olex2_date_sample_data_collection 2022-03-03
_olex2_date_sample_submission    2022-03-03
_olex2_exptl_crystal_mounting_method 'mounted on glass capillary'
_olex2_submission_original_sample_id PL787
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl1 Cl 0.79531(2) 0.52346(5) 0.59318(2) 0.03107(8) Uani 1 1 d . . . . .
P1B P 0.98727(2) 0.10602(8) 0.48404(2) 0.01381(10) Uani 0.5 1 d . . P . .
P1A P 0.50440(2) -0.10383(8) 0.51849(2) 0.01294(10) Uani 0.5 1 d . . P . .
F1 F 1.21780(3) 0.55324(14) 0.66721(3) 0.03310(17) Uani 1 1 d . . . . .
F2 F 0.50885(3) 0.07205(16) 0.22189(4) 0.0401(2) Uani 1 1 d . . . . .
N2 N 0.64624(3) 0.12003(14) 0.56797(3) 0.01525(15) Uani 1 1 d . . . . .
N6 N 0.94188(3) 0.16314(14) 0.59477(3) 0.01522(15) Uani 1 1 d . . . . .
N3 N 0.62917(3) -0.11537(15) 0.49437(4) 0.01709(16) Uani 1 1 d . . . . .
N5 N 0.88185(3) -0.06224(15) 0.52432(3) 0.01613(15) Uani 1 1 d . . . . .
N1B N 0.5532(2) -0.0295(6) 0.5146(2) 0.0135(6) Uani 0.5 1 d . . P A 1
C1 C 0.60590(4) 0.00192(15) 0.52355(4) 0.01358(16) Uani 1 1 d . . . . .
N4B N 0.97249(18) -0.0110(5) 0.53034(18) 0.0142(6) Uani 0.5 1 d . . P B 2
C5 C 0.84983(4) 0.01933(18) 0.55469(4) 0.01998(19) Uani 1 1 d . . . . .
H5A H 0.8279 -0.1054 0.5609 0.024 Uiso 1 1 calc R U . . .
H5B H 0.8237 0.1447 0.5334 0.024 Uiso 1 1 calc R U . . .
C4 C 0.93338(4) 0.03899(16) 0.54732(4) 0.01409(16) Uani 1 1 d . . . . .
C7 C 0.63929(4) 0.23039(16) 0.61602(4) 0.01562(17) Uani 1 1 d . . . . .
C19 C 0.99752(4) 0.25197(17) 0.63902(4) 0.01782(18) Uani 1 1 d . . . . .
C6 C 0.89707(4) 0.10191(19) 0.61113(4) 0.02095(19) Uani 1 1 d . . . . .
H6A H 0.8849 0.2357 0.6260 0.025 Uiso 1 1 calc R U . . .
H6B H 0.9099 -0.0200 0.6406 0.025 Uiso 1 1 calc R U . . .
C11 C 0.59708(4) -0.21858(18) 0.43608(4) 0.01856(18) Uani 1 1 d . . . . .
C23 C 1.19937(4) 0.52205(19) 0.70795(4) 0.0214(2) Uani 1 1 d . . . . .
C15 C 0.85440(4) -0.18933(17) 0.46871(4) 0.01586(17) Uani 1 1 d . . . . .
C28 C 1.21232(4) 0.31910(18) 0.73798(4) 0.02140(19) Uani 1 1 d . . . . .
H28 H 1.2327 0.2029 0.7299 0.026 Uiso 1 1 calc R U . . .
C21 C 1.03898(5) 0.0566(2) 0.66726(5) 0.0310(3) Uani 1 1 d . . . . .
H21A H 1.0745 0.1169 0.6977 0.047 Uiso 1 1 calc R U . . .
H21B H 1.0468 -0.0210 0.6382 0.047 Uiso 1 1 calc R U . . .
H21C H 1.0223 -0.0518 0.6840 0.047 Uiso 1 1 calc R U . . .
C24 C 1.16953(4) 0.69525(19) 0.71770(5) 0.0237(2) Uani 1 1 d . . . . .
H24 H 1.1608 0.8318 0.6958 0.028 Uiso 1 1 calc R U . . .
C34 C 0.59126(5) -0.1422(2) 0.24282(5) 0.0285(2) Uani 1 1 d . . . . .
H34 H 0.5689 -0.2622 0.2188 0.034 Uiso 1 1 calc R U . . .
C26 C 1.16523(4) 0.4623(2) 0.79192(5) 0.0228(2) Uani 1 1 d . . . . .
H26 H 1.1537 0.4424 0.8213 0.027 Uiso 1 1 calc R U . . .
C2 C 0.70257(4) 0.0445(2) 0.57555(4) 0.0214(2) Uani 1 1 d . . . . .
H2A H 0.7183 -0.0774 0.6049 0.026 Uiso 1 1 calc R U . . .
H2B H 0.7298 0.1729 0.5867 0.026 Uiso 1 1 calc R U . . .
C27 C 1.19461(4) 0.28966(18) 0.78042(4) 0.02123(19) Uani 1 1 d . . . . .
H27 H 1.2026 0.1512 0.8016 0.025 Uiso 1 1 calc R U . . .
C29 C 0.56635(5) 0.0542(2) 0.24981(5) 0.0247(2) Uani 1 1 d . . . . .
C30 C 0.59682(5) 0.2331(2) 0.28408(5) 0.0264(2) Uani 1 1 d . . . . .
H30 H 0.5782 0.3657 0.2880 0.032 Uiso 1 1 calc R U . . .
C17 C 0.85011(5) -0.04207(19) 0.41851(4) 0.0245(2) Uani 1 1 d . . . . .
H17A H 0.8884 -0.0040 0.4239 0.037 Uiso 1 1 calc R U . . .
H17B H 0.8294 0.0984 0.4171 0.037 Uiso 1 1 calc R U . . .
H17C H 0.8298 -0.1260 0.3823 0.037 Uiso 1 1 calc R U . . .
C12 C 0.56144(5) -0.41776(19) 0.43888(5) 0.0268(2) Uani 1 1 d . . . . .
H12A H 0.5345 -0.3637 0.4526 0.040 Uiso 1 1 calc R U . . .
H12B H 0.5864 -0.5334 0.4655 0.040 Uiso 1 1 calc R U . . .
H12C H 0.5405 -0.4844 0.4004 0.040 Uiso 1 1 calc R U . . .
C31 C 0.65562(5) 0.2137(2) 0.31281(5) 0.0272(2) Uani 1 1 d . . . . .
H31 H 0.6778 0.3346 0.3367 0.033 Uiso 1 1 calc R U . . .
C16 C 0.88704(5) -0.40968(17) 0.47359(5) 0.0235(2) Uani 1 1 d . . . . .
H16A H 0.8685 -0.4946 0.4373 0.035 Uiso 1 1 calc R U . . .
H16B H 0.8874 -0.5026 0.5051 0.035 Uiso 1 1 calc R U . . .
H16C H 0.9261 -0.3733 0.4815 0.035 Uiso 1 1 calc R U . . .
C25 C 1.15264(4) 0.6637(2) 0.76063(5) 0.0253(2) Uani 1 1 d . . . . .
H25 H 1.1324 0.7808 0.7686 0.030 Uiso 1 1 calc R U . . .
C3 C 0.68884(4) -0.0436(2) 0.51595(5) 0.0218(2) Uani 1 1 d . . . . .
H3A H 0.6927 0.0777 0.4915 0.026 Uiso 1 1 calc R U . . .
H3B H 0.7135 -0.1736 0.5179 0.026 Uiso 1 1 calc R U . . .
C8 C 0.59711(5) 0.4273(2) 0.59271(5) 0.0277(2) Uani 1 1 d . . . . .
H8A H 0.5931 0.5002 0.6246 0.042 Uiso 1 1 calc R U . . .
H8B H 0.5601 0.3690 0.5645 0.042 Uiso 1 1 calc R U . . .
H8C H 0.6110 0.5390 0.5741 0.042 Uiso 1 1 calc R U . . .
C32 C 0.68209(5) 0.0187(2) 0.30681(5) 0.0285(2) Uani 1 1 d . . . . .
H32 H 0.7223 0.0066 0.3266 0.034 Uiso 1 1 calc R U . . .
C20 C 0.98717(5) 0.3782(2) 0.68505(5) 0.0292(2) Uani 1 1 d . . . . .
H20A H 0.9731 0.2706 0.7045 0.044 Uiso 1 1 calc R U . . .
H20B H 0.9589 0.4985 0.6667 0.044 Uiso 1 1 calc R U . . .
H20C H 1.0229 0.4461 0.7134 0.044 Uiso 1 1 calc R U . . .
C33 C 0.65006(5) -0.1587(2) 0.27206(5) 0.0302(2) Uani 1 1 d . . . . .
H33 H 0.6684 -0.2922 0.2683 0.036 Uiso 1 1 calc R U . . .
C18 C 0.79400(5) -0.2531(3) 0.45745(5) 0.0335(3) Uani 1 1 d . . . . .
H18A H 0.7720 -0.1140 0.4537 0.050 Uiso 1 1 calc R U . . .
H18B H 0.7956 -0.3441 0.4897 0.050 Uiso 1 1 calc R U . . .
H18C H 0.7758 -0.3419 0.4218 0.050 Uiso 1 1 calc R U . . .
C10 C 0.69656(5) 0.3335(2) 0.65754(5) 0.0303(3) Uani 1 1 d . . . . .
H10A H 0.7091 0.4398 0.6365 0.045 Uiso 1 1 calc R U . . .
H10B H 0.7247 0.2116 0.6743 0.045 Uiso 1 1 calc R U . . .
H10C H 0.6926 0.4151 0.6884 0.045 Uiso 1 1 calc R U . . .
C13 C 0.56102(6) -0.0389(2) 0.39238(5) 0.0328(3) Uani 1 1 d . . . . .
H13A H 0.5423 -0.1073 0.3539 0.049 Uiso 1 1 calc R U . . .
H13B H 0.5854 0.0868 0.3923 0.049 Uiso 1 1 calc R U . . .
H13C H 0.5322 0.0193 0.4029 0.049 Uiso 1 1 calc R U . . .
C22 C 1.02168(6) 0.4248(2) 0.61209(5) 0.0318(3) Uani 1 1 d . . . . .
H22A H 1.0573 0.4873 0.6420 0.048 Uiso 1 1 calc R U . . .
H22B H 0.9942 0.5484 0.5944 0.048 Uiso 1 1 calc R U . . .
H22C H 1.0290 0.3495 0.5825 0.048 Uiso 1 1 calc R U . . .
C9 C 0.62200(6) 0.0564(2) 0.64847(5) 0.0305(2) Uani 1 1 d . . . . .
H9A H 0.6211 0.1294 0.6819 0.046 Uiso 1 1 calc R U . . .
H9B H 0.6496 -0.0688 0.6615 0.046 Uiso 1 1 calc R U . . .
H9C H 0.5842 -0.0035 0.6229 0.046 Uiso 1 1 calc R U . . .
C14 C 0.64019(6) -0.3154(3) 0.41745(6) 0.0410(3) Uani 1 1 d . . . . .
H14A H 0.6658 -0.4206 0.4470 0.061 Uiso 1 1 calc R U . . .
H14B H 0.6623 -0.1905 0.4126 0.061 Uiso 1 1 calc R U . . .
H14C H 0.6200 -0.3969 0.3808 0.061 Uiso 1 1 calc R U . . .
N4A N 0.96834(18) 0.0548(5) 0.52244(18) 0.0148(6) Uani 0.5 1 d . . P B 1
N1A N 0.5496(2) 0.0304(6) 0.5062(2) 0.0137(6) Uani 0.5 1 d . . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4B P1B N4B 120.79(17) 3_756 . ?
N1A P1A N1A 118.6(2) 3_656 . ?
C1 N2 C7 126.16(8) . . ?
C1 N2 C2 108.36(8) . . ?
C2 N2 C7 121.14(7) . . ?
C4 N6 C19 125.97(8) . . ?
C4 N6 C6 107.90(8) . . ?
C6 N6 C19 120.13(8) . . ?
C1 N3 C11 125.56(8) . . ?
C1 N3 C3 108.51(8) . . ?
C3 N3 C11 121.37(8) . . ?
C5 N5 C15 122.53(7) . . ?
C4 N5 C5 109.05(8) . . ?
C4 N5 C15 126.81(8) . . ?
C1 N1B P1A 135.2(2) . 3_656 ?
N2 C1 N3 110.87(8) . . ?
N2 C1 N1A 122.8(2) . . ?
N1B C1 N2 125.6(2) . . ?
N1B C1 N3 122.6(2) . . ?
N1A C1 N3 125.5(2) . . ?
C4 N4B P1B 130.9(2) . . ?
N5 C5 H5A 111.4 . . ?
N5 C5 H5B 111.4 . . ?
N5 C5 C6 101.76(7) . . ?
H5A C5 H5B 109.3 . . ?
C6 C5 H5A 111.4 . . ?
C6 C5 H5B 111.4 . . ?
N5 C4 N6 110.89(8) . . ?
N4B C4 N6 125.9(2) . . ?
N4B C4 N5 122.3(2) . . ?
N4A C4 N6 122.0(2) . . ?
N4A C4 N5 126.0(2) . . ?
N2 C7 C8 109.89(8) . . ?
N2 C7 C10 107.85(8) . . ?
N2 C7 C9 110.82(8) . . ?
C8 C7 C10 106.90(9) . . ?
C9 C7 C8 112.38(9) . . ?
C9 C7 C10 108.82(9) . . ?
N6 C19 C21 110.49(9) . . ?
N6 C19 C20 108.07(8) . . ?
N6 C19 C22 110.38(8) . . ?
C21 C19 C20 109.26(9) . . ?
C21 C19 C22 111.29(10) . . ?
C22 C19 C20 107.24(9) . . ?
N6 C6 C5 102.40(8) . . ?
N6 C6 H6A 111.3 . . ?
N6 C6 H6B 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N3 C11 C12 110.01(8) . . ?
N3 C11 C13 110.62(9) . . ?
N3 C11 C14 108.13(8) . . ?
C12 C11 C13 112.07(10) . . ?
C12 C11 C14 107.05(10) . . ?
C13 C11 C14 108.80(11) . . ?
F1 C23 C28 118.15(10) . . ?
F1 C23 C24 118.60(10) . . ?
C24 C23 C28 123.25(10) . . ?
N5 C15 C17 111.20(8) . . ?
N5 C15 C16 109.57(8) . . ?
N5 C15 C18 108.31(8) . . ?
C17 C15 C16 111.79(8) . . ?
C17 C15 C18 107.90(9) . . ?
C16 C15 C18 107.95(9) . . ?
C23 C28 H28 121.0 . . ?
C23 C28 C27 118.07(10) . . ?
C27 C28 H28 121.0 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.89(10) . . ?
C25 C24 H24 121.1 . . ?
C29 C34 H34 121.1 . . ?
C29 C34 C33 117.88(11) . . ?
C33 C34 H34 121.1 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.28(10) . . ?
N2 C2 H2A 111.4 . . ?
N2 C2 H2B 111.4 . . ?
N2 C2 C3 101.89(8) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.11(10) . . ?
C26 C27 H27 119.9 . . ?
F2 C29 C34 118.54(11) . . ?
F2 C29 C30 118.13(11) . . ?
C30 C29 C34 123.32(11) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 117.95(11) . . ?
C31 C30 H30 121.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.30(11) . . ?
C32 C31 H31 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.40(10) . . ?
C26 C25 H25 119.8 . . ?
N3 C3 C2 101.92(8) . . ?
N3 C3 H3A 111.4 . . ?
N3 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.25(11) . . ?
C33 C32 H32 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.30(11) . . ?
C32 C33 H33 119.9 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 N4A P1B 135.7(2) . 3_756 ?
C1 N1A P1A 133.4(2) . . ?
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
P1B N4B 1.392(4) 3_756 ?
P1B N4B 1.581(4) . ?
P1B N4A 1.572(4) 3_756 ?
P1A N1B 1.575(4) 3_656 ?
P1A N1A 1.578(5) . ?
P1A N1A 1.341(5) 3_656 ?
F1 C23 1.3638(12) . ?
F2 C29 1.3576(13) . ?
N2 C1 1.3546(11) . ?
N2 C7 1.4910(12) . ?
N2 C2 1.4766(12) . ?
N6 C4 1.3618(12) . ?
N6 C19 1.4907(12) . ?
N6 C6 1.4712(12) . ?
N3 C1 1.3598(12) . ?
N3 C11 1.4902(12) . ?
N3 C3 1.4736(12) . ?
N5 C5 1.4738(12) . ?
N5 C4 1.3503(12) . ?
N5 C15 1.4917(12) . ?
N1B P1A 1.575(4) 3_656 ?
N1B C1 1.315(5) . ?
C1 N1A 1.355(5) . ?
N4B C4 1.327(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5122(14) . ?
C4 N4A 1.349(4) . ?
C7 C8 1.5268(14) . ?
C7 C10 1.5293(14) . ?
C7 C9 1.5208(14) . ?
C19 C21 1.5248(15) . ?
C19 C20 1.5341(14) . ?
C19 C22 1.5267(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.5228(14) . ?
C11 C13 1.5268(16) . ?
C11 C14 1.5334(15) . ?
C23 C28 1.3801(15) . ?
C23 C24 1.3781(16) . ?
C15 C17 1.5269(14) . ?
C15 C16 1.5271(14) . ?
C15 C18 1.5309(14) . ?
C28 H28 0.9500 . ?
C28 C27 1.3908(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.3895(16) . ?
C34 H34 0.9500 . ?
C34 C29 1.3793(17) . ?
C34 C33 1.3883(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3882(15) . ?
C26 C25 1.3881(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5146(14) . ?
C27 H27 0.9500 . ?
C29 C30 1.3764(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.3890(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.3859(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.3874(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C33 H33 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N4A P1B 1.572(4) 3_756 ?
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
P1B N4B C4 N6 -97.3(4) . . . . ?
P1B N4B C4 N5 94.5(4) . . . . ?
P1B N4B C4 N4A -13.2(8) . . . . ?
P1A N1B C1 N2 89.0(5) 3_656 . . . ?
P1A N1B C1 N3 -102.9(5) 3_656 . . . ?
P1A N1B C1 N1A 2.5(10) 3_656 . . . ?
F1 C23 C28 C27 178.56(9) . . . . ?
F1 C23 C24 C25 -177.95(9) . . . . ?
F2 C29 C30 C31 179.68(10) . . . . ?
N2 C1 N1A P1A -97.9(5) . . . . ?
N2 C2 C3 N3 -27.99(11) . . . . ?
N6 C4 N4A P1B 111.2(4) . . . 3_756 ?
N3 C1 N1A P1A 93.4(5) . . . . ?
N5 C5 C6 N6 27.18(10) . . . . ?
N5 C4 N4A P1B -81.6(5) . . . 3_756 ?
N1B P1A N1A C1 178.4(3) 3_656 . . . ?
N1B C1 N1A P1A 7.3(10) . . . . ?
C1 N2 C7 C8 -66.55(12) . . . . ?
C1 N2 C7 C10 177.27(10) . . . . ?
C1 N2 C7 C9 58.26(13) . . . . ?
C1 N2 C2 C3 24.60(11) . . . . ?
C1 N3 C11 C12 -68.37(13) . . . . ?
C1 N3 C11 C13 55.99(13) . . . . ?
C1 N3 C11 C14 175.03(11) . . . . ?
C1 N3 C3 C2 23.53(11) . . . . ?
N4B P1B N4B C4 -174.4(5) 3_756 . . . ?
N4B C4 N4A P1B 3.1(7) . . . 3_756 ?
C5 N5 C4 N6 6.70(11) . . . . ?
C5 N5 C4 N4B 176.53(17) . . . . ?
C5 N5 C4 N4A -161.67(17) . . . . ?
C5 N5 C15 C17 107.91(10) . . . . ?
C5 N5 C15 C16 -128.01(10) . . . . ?
C5 N5 C15 C18 -10.48(13) . . . . ?
C4 N6 C19 C21 -59.59(13) . . . . ?
C4 N6 C19 C20 -179.08(10) . . . . ?
C4 N6 C19 C22 63.93(13) . . . . ?
C4 N6 C6 C5 -24.96(10) . . . . ?
C4 N5 C5 C6 -21.71(11) . . . . ?
C4 N5 C15 C17 -56.02(13) . . . . ?
C4 N5 C15 C16 68.06(12) . . . . ?
C4 N5 C15 C18 -174.41(10) . . . . ?
C7 N2 C1 N3 -167.21(9) . . . . ?
C7 N2 C1 N1B 2.0(2) . . . . ?
C7 N2 C1 N1A 22.6(2) . . . . ?
C7 N2 C2 C3 -177.44(9) . . . . ?
C19 N6 C4 N5 164.56(9) . . . . ?
C19 N6 C4 N4B -4.8(2) . . . . ?
C19 N6 C4 N4A -26.5(2) . . . . ?
C19 N6 C6 C5 -179.27(8) . . . . ?
C6 N6 C4 N5 12.16(11) . . . . ?
C6 N6 C4 N4B -157.22(17) . . . . ?
C6 N6 C4 N4A -178.93(17) . . . . ?
C6 N6 C19 C21 89.77(11) . . . . ?
C6 N6 C19 C20 -29.72(12) . . . . ?
C6 N6 C19 C22 -146.71(10) . . . . ?
C11 N3 C1 N2 -164.91(9) . . . . ?
C11 N3 C1 N1B 25.5(2) . . . . ?
C11 N3 C1 N1A 4.9(2) . . . . ?
C11 N3 C3 C2 -179.18(9) . . . . ?
C23 C28 C27 C26 -0.54(15) . . . . ?
C23 C24 C25 C26 -0.67(16) . . . . ?
C15 N5 C5 C6 171.86(9) . . . . ?
C15 N5 C4 N6 172.40(9) . . . . ?
C15 N5 C4 N4B -17.8(2) . . . . ?
C15 N5 C4 N4A 4.0(2) . . . . ?
C28 C23 C24 C25 1.08(16) . . . . ?
C24 C23 C28 C27 -0.48(16) . . . . ?
C34 C29 C30 C31 0.17(17) . . . . ?
C2 N2 C1 N3 -10.65(11) . . . . ?
C2 N2 C1 N1B 158.59(18) . . . . ?
C2 N2 C1 N1A 179.20(18) . . . . ?
C2 N2 C7 C8 139.63(10) . . . . ?
C2 N2 C7 C10 23.44(13) . . . . ?
C2 N2 C7 C9 -95.57(11) . . . . ?
C27 C26 C25 C24 -0.31(16) . . . . ?
C29 C34 C33 C32 -0.31(18) . . . . ?
C29 C30 C31 C32 -0.21(17) . . . . ?
C30 C31 C32 C33 -0.01(18) . . . . ?
C31 C32 C33 C34 0.28(19) . . . . ?
C25 C26 C27 C28 0.93(16) . . . . ?
C3 N3 C1 N2 -8.81(11) . . . . ?
C3 N3 C1 N1B -178.44(18) . . . . ?
C3 N3 C1 N1A 161.01(18) . . . . ?
C3 N3 C11 C12 138.37(10) . . . . ?
C3 N3 C11 C13 -97.27(11) . . . . ?
C3 N3 C11 C14 21.78(14) . . . . ?
C33 C34 C29 F2 -179.42(10) . . . . ?
C33 C34 C29 C30 0.08(17) . . . . ?
N4A P1B N4B C4 -171.9(2) 3_756 . . . ?
N1A P1A N1A C1 -179.7(6) 3_656 . . . ?
