#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:42:46 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224554 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/08/7700873.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_7700873
loop_
_publ_author_name
'Liu, Liu Leo'
'Zhou, Jiliang'
'Kim, Youngsuk'
'Cao, Levy L.'
'Stephan, Douglas W.'
_publ_section_title
;
 Oligomerization of phosphaalkynes mediated by bulky N-heterocyclic
 carbenes: avenues to novel phosphorus frameworks.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14242
_journal_page_last               14245
_journal_paper_doi               10.1039/c9dt03185e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C94.71 H147.5 N4 P6'
_chemical_formula_weight         1528.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-31 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                104.73(8)
_cell_angle_beta                 106.61(9)
_cell_angle_gamma                102.84(10)
_cell_formula_units_Z            1
_cell_length_a                   12.20(4)
_cell_length_b                   13.55(5)
_cell_length_c                   17.59(6)
_cell_measurement_reflns_used    5024
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.45
_cell_volume                     2555(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep 3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.1182
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50094
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.598
_diffrn_reflns_theta_max         24.598
_diffrn_reflns_theta_min         2.535
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1150P)²+3.0963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4432
_reflns_number_total             8436
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03185e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7700871--7700873.cif.'
_cod_original_cell_volume        2554(16)
_cod_original_formula_sum        'C94.71 H147.50 N4 P6'
_cod_database_code               7700873
_shelx_shelxl_version_number     2014/7
_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'
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 -0.26593(12) -0.52778(11) -0.18059(8) 0.0341(4) Uani 1 1 d . . . . .
P2 P -0.08628(12) -0.39176(12) -0.09899(9) 0.0393(4) Uani 1 1 d . . . . .
P3 P -0.03776(19) -0.44347(16) 0.01569(11) 0.0730(6) Uani 1 1 d . . . . .
N1 N -0.2303(3) -0.7172(3) -0.3790(2) 0.0347(10) Uani 1 1 d . . . . .
N2 N -0.3477(3) -0.7565(3) -0.3070(2) 0.0345(10) Uani 1 1 d . . . . .
C1 C -0.2813(4) -0.5589(4) -0.2920(3) 0.0317(11) Uani 1 1 d . . . . .
C2 C -0.2851(4) -0.6676(4) -0.3249(3) 0.0340(12) Uani 1 1 d . . . . .
C3 C -0.2556(5) -0.8289(4) -0.3891(3) 0.0430(13) Uani 1 1 d . . . . .
H3A H -0.2275 -0.8784 -0.4210 0.052 Uiso 1 1 calc R U . . .
C4 C -0.3259(5) -0.8514(4) -0.3454(3) 0.0421(13) Uani 1 1 d . . . . .
H4A H -0.3561 -0.9198 -0.3410 0.051 Uiso 1 1 calc R U . . .
C5 C -0.1375(5) -0.6737(4) -0.4115(3) 0.0367(12) Uani 1 1 d . . . . .
C6 C -0.1733(5) -0.7010(4) -0.5019(3) 0.0416(13) Uani 1 1 d . . . . .
C7 C -0.0803(5) -0.6689(5) -0.5329(4) 0.0504(15) Uani 1 1 d . . . . .
H7A H -0.1000 -0.6856 -0.5920 0.060 Uiso 1 1 calc R U . . .
C8 C 0.0398(6) -0.6129(5) -0.4782(4) 0.0533(16) Uani 1 1 d . . . . .
H8A H 0.0995 -0.5915 -0.5008 0.064 Uiso 1 1 calc R U . . .
C9 C 0.0727(5) -0.5883(5) -0.3906(4) 0.0525(15) Uani 1 1 d . . . . .
H9A H 0.1544 -0.5507 -0.3547 0.063 Uiso 1 1 calc R U . . .
C10 C -0.0151(5) -0.6189(4) -0.3550(3) 0.0412(13) Uani 1 1 d . . . . .
C11 C -0.3047(5) -0.7676(5) -0.5653(3) 0.0511(15) Uani 1 1 d . . . . .
H11A H -0.3589 -0.7721 -0.5322 0.061 Uiso 1 1 calc R U . . .
C12 C -0.3132(6) -0.8846(5) -0.6133(4) 0.0722(19) Uani 1 1 d . . . . .
H12A H -0.3963 -0.9243 -0.6524 0.108 Uiso 1 1 calc R U . . .
H12B H -0.2590 -0.8822 -0.6450 0.108 Uiso 1 1 calc R U . . .
H12C H -0.2897 -0.9210 -0.5727 0.108 Uiso 1 1 calc R U . . .
C13 C -0.3530(6) -0.7134(6) -0.6319(4) 0.075(2) Uani 1 1 d . . . . .
H13A H -0.3480 -0.6398 -0.6023 0.113 Uiso 1 1 calc R U . . .
H13B H -0.3037 -0.7116 -0.6671 0.113 Uiso 1 1 calc R U . . .
H13C H -0.4371 -0.7552 -0.6675 0.113 Uiso 1 1 calc R U . . .
C14 C 0.0241(5) -0.5969(5) -0.2584(3) 0.0469(14) Uani 1 1 d . . . . .
H14A H -0.0465 -0.5898 -0.2420 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0549(7) -0.6957(6) -0.2387(4) 0.077(2) Uani 1 1 d . . . . .
H15A H 0.0796 -0.6819 -0.1778 0.115 Uiso 1 1 calc R U . . .
H15B H -0.0164 -0.7600 -0.2686 0.115 Uiso 1 1 calc R U . . .
H15C H 0.1209 -0.7074 -0.2572 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1323(5) -0.4908(5) -0.2038(4) 0.0639(18) Uani 1 1 d . . . . .
H16A H 0.1521 -0.4821 -0.1439 0.096 Uiso 1 1 calc R U . . .
H16B H 0.2027 -0.4951 -0.2191 0.096 Uiso 1 1 calc R U . . .
H16C H 0.1098 -0.4291 -0.2141 0.096 Uiso 1 1 calc R U . . .
C17 C -0.4565(4) -0.7693(4) -0.2849(3) 0.0344(12) Uani 1 1 d . . . . .
C18 C -0.5688(4) -0.7792(4) -0.3475(3) 0.0390(13) Uani 1 1 d . . . . .
C19 C -0.6756(5) -0.8048(4) -0.3287(4) 0.0476(14) Uani 1 1 d . . . . .
H19A H -0.7507 -0.8111 -0.3684 0.057 Uiso 1 1 calc R U . . .
C20 C -0.6710(5) -0.8209(5) -0.2517(4) 0.0525(15) Uani 1 1 d . . . . .
H20A H -0.7428 -0.8376 -0.2398 0.063 Uiso 1 1 calc R U . . .
C21 C -0.5601(5) -0.8123(4) -0.1923(4) 0.0478(14) Uani 1 1 d . . . . .
H21A H -0.5586 -0.8239 -0.1411 0.057 Uiso 1 1 calc R U . . .
C22 C -0.4507(4) -0.7867(4) -0.2074(3) 0.0383(12) Uani 1 1 d . . . . .
C23 C -0.5781(5) -0.7697(4) -0.4345(3) 0.0455(14) Uani 1 1 d . . . . .
H23A H -0.4962 -0.7278 -0.4293 0.055 Uiso 1 1 calc R U . . .
C24 C -0.6152(6) -0.8825(5) -0.5024(4) 0.0696(19) Uani 1 1 d . . . . .
H24A H -0.6204 -0.8741 -0.5570 0.104 Uiso 1 1 calc R U . . .
H24B H -0.5546 -0.9176 -0.4860 0.104 Uiso 1 1 calc R U . . .
H24C H -0.6938 -0.9266 -0.5071 0.104 Uiso 1 1 calc R U . . .
C25 C -0.6676(5) -0.7093(5) -0.4660(4) 0.0611(17) Uani 1 1 d . . . . .
H25A H -0.6692 -0.7061 -0.5213 0.092 Uiso 1 1 calc R U . . .
H25B H -0.7487 -0.7479 -0.4707 0.092 Uiso 1 1 calc R U . . .
H25C H -0.6410 -0.6360 -0.4257 0.092 Uiso 1 1 calc R U . . .
C26 C -0.3315(5) -0.7847(5) -0.1419(3) 0.0457(14) Uani 1 1 d . . . . .
H26A H -0.2626 -0.7505 -0.1566 0.055 Uiso 1 1 calc R U . . .
C27 C -0.3313(5) -0.9019(5) -0.1477(4) 0.0618(17) Uani 1 1 d . . . . .
H27A H -0.3446 -0.9436 -0.2057 0.093 Uiso 1 1 calc R U . . .
H27B H -0.2533 -0.8993 -0.1098 0.093 Uiso 1 1 calc R U . . .
H27C H -0.3959 -0.9362 -0.1310 0.093 Uiso 1 1 calc R U . . .
C28 C -0.3106(5) -0.7172(5) -0.0503(4) 0.0582(16) Uani 1 1 d . . . . .
H28A H -0.2353 -0.7182 -0.0116 0.087 Uiso 1 1 calc R U . . .
H28B H -0.3053 -0.6428 -0.0467 0.087 Uiso 1 1 calc R U . . .
H28C H -0.3780 -0.7480 -0.0347 0.087 Uiso 1 1 calc R U . . .
C29 C -0.2646(5) -0.4737(4) -0.3391(3) 0.0389(13) Uani 1 1 d . . . . .
C30 C -0.3380(5) -0.5287(4) -0.4359(3) 0.0477(14) Uani 1 1 d . . . . .
H30A H -0.4218 -0.5660 -0.4452 0.072 Uiso 1 1 calc R U . . .
H30B H -0.3359 -0.4739 -0.4631 0.072 Uiso 1 1 calc R U . . .
H30C H -0.3022 -0.5808 -0.4602 0.072 Uiso 1 1 calc R U . . .
C31 C -0.1295(5) -0.4134(5) -0.3234(4) 0.0526(15) Uani 1 1 d . . . . .
H31A H -0.0841 -0.3792 -0.2626 0.079 Uiso 1 1 calc R U . . .
H31B H -0.0934 -0.4653 -0.3475 0.079 Uiso 1 1 calc R U . . .
H31C H -0.1271 -0.3584 -0.3504 0.079 Uiso 1 1 calc R U . . .
C32 C -0.3206(6) -0.3829(5) -0.3100(4) 0.0639(18) Uani 1 1 d . . . . .
H32A H -0.2789 -0.3443 -0.2493 0.096 Uiso 1 1 calc R U . . .
H32B H -0.3110 -0.3323 -0.3406 0.096 Uiso 1 1 calc R U . . .
H32C H -0.4066 -0.4157 -0.3221 0.096 Uiso 1 1 calc R U . . .
C33 C -0.3142(4) -0.4087(4) -0.1353(3) 0.0353(12) Uani 1 1 d . . . . .
C34 C -0.4516(5) -0.4228(4) -0.1505(3) 0.0418(13) Uani 1 1 d . . . . .
C35 C -0.5349(5) -0.5170(5) -0.2324(4) 0.0593(17) Uani 1 1 d . . . . .
H35A H -0.5209 -0.5014 -0.2809 0.089 Uiso 1 1 calc R U . . .
H35B H -0.5173 -0.5834 -0.2296 0.089 Uiso 1 1 calc R U . . .
H35C H -0.6194 -0.5260 -0.2387 0.089 Uiso 1 1 calc R U . . .
C36 C -0.4892(5) -0.3202(5) -0.1573(4) 0.0525(15) Uani 1 1 d . . . . .
H36A H -0.4383 -0.2582 -0.1064 0.079 Uiso 1 1 calc R U . . .
H36B H -0.4786 -0.3050 -0.2068 0.079 Uiso 1 1 calc R U . . .
H36C H -0.5739 -0.3336 -0.1630 0.079 Uiso 1 1 calc R U . . .
C37 C -0.4773(5) -0.4516(5) -0.0755(4) 0.0589(17) Uani 1 1 d . . . . .
H37A H -0.4257 -0.3933 -0.0224 0.088 Uiso 1 1 calc R U . . .
H37B H -0.5622 -0.4611 -0.0830 0.088 Uiso 1 1 calc R U . . .
H37C H -0.4602 -0.5185 -0.0739 0.088 Uiso 1 1 calc R U . . .
C38 C -0.2058(5) -0.3310(4) -0.0779(3) 0.0368(12) Uani 1 1 d . . . . .
C39 C -0.1666(5) -0.2147(4) -0.0130(3) 0.0454(14) Uani 1 1 d . . . . .
C40 C -0.2370(6) -0.2054(5) 0.0484(4) 0.0627(17) Uani 1 1 d . . . . .
H40A H -0.2084 -0.1311 0.0872 0.094 Uiso 1 1 calc R U . . .
H40B H -0.3234 -0.2257 0.0159 0.094 Uiso 1 1 calc R U . . .
H40C H -0.2234 -0.2537 0.0807 0.094 Uiso 1 1 calc R U . . .
C41 C -0.1862(6) -0.1362(5) -0.0652(4) 0.0673(18) Uani 1 1 d . . . . .
H41A H -0.1416 -0.1428 -0.1035 0.101 Uiso 1 1 calc R U . . .
H41B H -0.2724 -0.1555 -0.0980 0.101 Uiso 1 1 calc R U . . .
H41C H -0.1569 -0.0618 -0.0263 0.101 Uiso 1 1 calc R U . . .
C42 C -0.0286(5) -0.1739(5) 0.0412(4) 0.0608(17) Uani 1 1 d . . . . .
H42A H 0.0176 -0.1790 0.0038 0.091 Uiso 1 1 calc R U . . .
H42B H -0.0053 -0.0988 0.0774 0.091 Uiso 1 1 calc R U . . .
H42C H -0.0116 -0.2184 0.0764 0.091 Uiso 1 1 calc R U . . .
C7A C -1.095(2) -1.0709(19) -0.2661(15) 0.164(7) Uani 0.542(12) 1 d . U P A 2
H7AA H -1.1277 -1.0501 -0.3152 0.246 Uiso 0.542(12) 1 calc R U P A 2
H7AB H -1.1532 -1.1367 -0.2699 0.246 Uiso 0.542(12) 1 calc R U P A 2
H7AC H -1.0808 -1.0129 -0.2144 0.246 Uiso 0.542(12) 1 calc R U P A 2
C8A C -1.022(2) -1.084(2) -0.2650(17) 0.175(7) Uani 0.542(12) 1 d . U P A 2
H8AA H -0.9662 -1.0172 -0.2634 0.210 Uiso 0.542(12) 1 calc R U P A 2
H8AB H -1.0383 -1.1405 -0.3186 0.210 Uiso 0.542(12) 1 calc R U P A 2
C9A C -0.956(2) -1.118(2) -0.1906(16) 0.171(6) Uani 0.542(12) 1 d . U P A 2
H9AA H -0.9503 -1.0633 -0.1389 0.205 Uiso 0.542(12) 1 calc R U P A 2
H9AB H -1.0142 -1.1857 -0.1961 0.205 Uiso 0.542(12) 1 calc R U P A 2
C10A C -0.843(3) -1.136(2) -0.1707(18) 0.178(7) Uani 0.542(12) 1 d . U P A 2
H10A H -0.8510 -1.1706 -0.2296 0.214 Uiso 0.542(12) 1 calc R U P A 2
H10B H -0.8670 -1.1975 -0.1519 0.214 Uiso 0.542(12) 1 calc R U P A 2
C11A C -0.692(2) -1.110(2) -0.1271(17) 0.178(8) Uani 0.542(12) 1 d . U P A 2
H11B H -0.6724 -1.1763 -0.1451 0.267 Uiso 0.542(12) 1 calc R U P A 2
H11C H -0.6502 -1.0555 -0.1455 0.267 Uiso 0.542(12) 1 calc R U P A 2
H11D H -0.6666 -1.0833 -0.0655 0.267 Uiso 0.542(12) 1 calc R U P A 2
C7B C -0.901(4) -1.111(3) -0.223(3) 0.100(8) Uani 0.229(6) 1 d D U P A -3
H7BA H -0.8963 -1.0755 -0.2644 0.150 Uiso 0.229(6) 1 calc R U P A -3
H7BB H -0.9627 -1.1819 -0.2506 0.150 Uiso 0.229(6) 1 calc R U P A -3
H7BC H -0.9211 -1.0669 -0.1788 0.150 Uiso 0.229(6) 1 calc R U P A -3
C8B C -0.803(3) -1.122(3) -0.191(2) 0.090(6) Uani 0.229(6) 1 d D U P A -3
H8BA H -0.7459 -1.0480 -0.1695 0.108 Uiso 0.229(6) 1 calc R U P A -3
H8BB H -0.7869 -1.1610 -0.2402 0.108 Uiso 0.229(6) 1 calc R U P A -3
C9B C -0.764(3) -1.160(3) -0.138(2) 0.091(6) Uani 0.229(6) 1 d D U P A -3
H9BA H -0.7769 -1.2381 -0.1629 0.110 Uiso 0.229(6) 1 calc R U P A -3
H9BB H -0.7998 -1.1490 -0.0937 0.110 Uiso 0.229(6) 1 calc R U P A -3
C10B C -0.619(3) -1.089(3) -0.100(3) 0.088(6) Uani 0.229(6) 1 d . U P A -3
H10C H -0.5731 -1.1396 -0.0909 0.106 Uiso 0.229(6) 1 calc R U P A -3
H10D H -0.6024 -1.0646 -0.1450 0.106 Uiso 0.229(6) 1 calc R U P A -3
C11B C -0.576(3) -1.011(2) -0.035(2) 0.073(7) Uani 0.229(6) 1 d . U P A -3
H11E H -0.4900 -0.9790 -0.0225 0.110 Uiso 0.229(6) 1 calc R U P A -3
H11F H -0.6172 -0.9573 -0.0428 0.110 Uiso 0.229(6) 1 calc R U P A -3
H11G H -0.5877 -1.0328 0.0117 0.110 Uiso 0.229(6) 1 calc R U P A -3
C3S C -0.9900(8) -1.0205(10) -0.5757(7) 0.043(3) Uani 0.5 1 d . U P . .
H3SA H -0.9784 -1.0380 -0.6280 0.052 Uiso 0.5 1 calc R U P . .
C1S C -0.9959(9) -1.0566(11) -0.4513(10) 0.067(4) Uani 0.5 1 d . . P . .
H1SA H -0.9870 -1.1001 -0.4167 0.081 Uiso 0.5 1 calc R U P . .
C2S C -0.9899(9) -1.0953(11) -0.5277(11) 0.075(4) Uani 0.5 1 d . . P . .
H2SA H -0.9860 -1.1657 -0.5493 0.090 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 P1 C33 115.6(2) .
C1 P1 P2 108.4(2) .
C33 P1 P2 76.0(3) .
C38 P2 P3 98.1(2) .
C38 P2 P1 76.1(3) .
P3 P2 P1 98.9(2) .
P3 P3 P2 104.1(2) 2_545
C3 N1 C2 110.4(4) .
C3 N1 C5 115.3(4) .
C2 N1 C5 133.1(4) .
C4 N2 C2 110.6(4) .
C4 N2 C17 117.2(4) .
C2 N2 C17 127.9(4) .
C2 C1 C29 124.0(5) .
C2 C1 P1 108.8(3) .
C29 C1 P1 126.0(4) .
C1 C2 N1 132.1(4) .
C1 C2 N2 125.5(5) .
N1 C2 N2 102.4(5) .
C4 C3 N1 107.9(4) .
C4 C3 H3A 126.1 .
N1 C3 H3A 126.1 .
C3 C4 N2 108.7(5) .
C3 C4 H4A 125.7 .
N2 C4 H4A 125.7 .
C10 C5 C6 122.7(5) .
C10 C5 N1 119.9(5) .
C6 C5 N1 117.0(5) .
C7 C6 C5 116.5(5) .
C7 C6 C11 119.9(5) .
C5 C6 C11 123.6(5) .
C8 C7 C6 121.6(6) .
C8 C7 H7A 119.2 .
C6 C7 H7A 119.2 .
C9 C8 C7 120.8(5) .
C9 C8 H8A 119.6 .
C7 C8 H8A 119.6 .
C8 C9 C10 120.8(6) .
C8 C9 H9A 119.6 .
C10 C9 H9A 119.6 .
C9 C10 C5 117.6(5) .
C9 C10 C14 120.1(5) .
C5 C10 C14 122.2(4) .
C12 C11 C6 111.3(5) .
C12 C11 C13 108.8(5) .
C6 C11 C13 112.5(5) .
C12 C11 H11A 108.0 .
C6 C11 H11A 108.0 .
C13 C11 H11A 108.0 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C10 C14 C15 109.5(5) .
C10 C14 C16 113.9(5) .
C15 C14 C16 110.4(6) .
C10 C14 H14A 107.6 .
C15 C14 H14A 107.6 .
C16 C14 H14A 107.6 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C22 C17 C18 122.2(5) .
C22 C17 N2 118.5(4) .
C18 C17 N2 118.6(5) .
C19 C18 C17 117.7(5) .
C19 C18 C23 119.4(5) .
C17 C18 C23 122.8(5) .
C20 C19 C18 120.7(5) .
C20 C19 H19A 119.7 .
C18 C19 H19A 119.7 .
C21 C20 C19 120.2(5) .
C21 C20 H20A 119.9 .
C19 C20 H20A 119.9 .
C20 C21 C22 121.6(5) .
C20 C21 H21A 119.2 .
C22 C21 H21A 119.2 .
C21 C22 C17 117.5(5) .
C21 C22 C26 119.5(5) .
C17 C22 C26 122.9(4) .
C18 C23 C24 111.2(5) .
C18 C23 C25 113.7(4) .
C24 C23 C25 109.0(5) .
C18 C23 H23A 107.6 .
C24 C23 H23A 107.6 .
C25 C23 H23A 107.6 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C28 C26 C22 112.3(5) .
C28 C26 C27 110.4(5) .
C22 C26 C27 110.6(5) .
C28 C26 H26A 107.8 .
C22 C26 H26A 107.8 .
C27 C26 H26A 107.8 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C30 C29 C31 109.9(4) .
C30 C29 C32 104.5(4) .
C31 C29 C32 106.0(5) .
C30 C29 C1 110.3(5) .
C31 C29 C1 114.8(4) .
C32 C29 C1 110.8(4) .
C29 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C29 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C29 C31 H31A 109.5 .
C29 C31 H31B 109.5 .
H31A C31 H31B 109.5 .
C29 C31 H31C 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C29 C32 H32A 109.5 .
C29 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C29 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C38 C33 C34 134.0(5) .
C38 C33 P1 103.7(4) .
C34 C33 P1 120.6(4) .
C35 C34 C37 107.4(5) .
C35 C34 C33 111.4(4) .
C37 C34 C33 107.4(4) .
C35 C34 C36 106.8(5) .
C37 C34 C36 109.3(4) .
C33 C34 C36 114.4(4) .
C34 C35 H35A 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C34 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
C34 C36 H36A 109.5 .
C34 C36 H36B 109.5 .
H36A C36 H36B 109.5 .
C34 C36 H36C 109.5 .
H36A C36 H36C 109.5 .
H36B C36 H36C 109.5 .
C34 C37 H37A 109.5 .
C34 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
C34 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C33 C38 C39 136.5(4) .
C33 C38 P2 103.4(4) .
C39 C38 P2 119.8(4) .
C40 C39 C38 113.5(5) .
C40 C39 C42 108.0(5) .
C38 C39 C42 111.4(4) .
C40 C39 C41 110.3(5) .
C38 C39 C41 107.5(5) .
C42 C39 C41 105.9(5) .
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 .
C39 C41 H41A 109.5 .
C39 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C39 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C39 C42 H42A 109.5 .
C39 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C39 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C8A C7A H7AA 109.5 .
C8A C7A H7AB 109.5 .
H7AA C7A H7AB 109.5 .
C8A C7A H7AC 109.5 .
H7AA C7A H7AC 109.5 .
H7AB C7A H7AC 109.5 .
C7A C8A C9A 117(3) .
C7A C8A H8AA 108.0 .
C9A C8A H8AA 108.0 .
C7A C8A H8AB 108.0 .
C9A C8A H8AB 108.0 .
H8AA C8A H8AB 107.3 .
C10A C9A C8A 129(2) .
C10A C9A H9AA 105.0 .
C8A C9A H9AA 105.0 .
C10A C9A H9AB 105.0 .
C8A C9A H9AB 105.0 .
H9AA C9A H9AB 105.9 .
C9A C10A C11A 160(3) .
C9A C10A H10A 96.3 .
C11A C10A H10A 96.3 .
C9A C10A H10B 96.3 .
C11A C10A H10B 96.3 .
H10A C10A H10B 103.4 .
C10A C11A H11B 109.5 .
C10A C11A H11C 109.5 .
H11B C11A H11C 109.5 .
C10A C11A H11D 109.5 .
H11B C11A H11D 109.5 .
H11C C11A H11D 109.5 .
C8B C7B H7BA 109.5 .
C8B C7B H7BB 109.5 .
H7BA C7B H7BB 109.5 .
C8B C7B H7BC 109.5 .
H7BA C7B H7BC 109.5 .
H7BB C7B H7BC 109.5 .
C7B C8B C9B 134(4) .
C7B C8B H8BA 103.6 .
C9B C8B H8BA 103.6 .
C7B C8B H8BB 103.6 .
C9B C8B H8BB 103.6 .
H8BA C8B H8BB 105.3 .
C8B C9B C10B 101(3) .
C8B C9B H9BA 111.7 .
C10B C9B H9BA 111.7 .
C8B C9B H9BB 111.7 .
C10B C9B H9BB 111.7 .
H9BA C9B H9BB 109.4 .
C11B C10B C9B 121(3) .
C11B C10B H10C 107.1 .
C9B C10B H10C 107.1 .
C11B C10B H10D 107.1 .
C9B C10B H10D 107.1 .
H10C C10B H10D 106.8 .
C10B C11B H11E 109.5 .
C10B C11B H11F 109.5 .
H11E C11B H11F 109.5 .
C10B C11B H11G 109.5 .
H11E C11B H11G 109.5 .
H11F C11B H11G 109.5 .
C1S C3S C2S 117.7(14) 2_334
C1S C3S H3SA 121.2 2_334
C2S C3S H3SA 121.2 .
C3S C1S C2S 126.9(16) 2_334
C3S C1S H1SA 116.5 2_334
C2S C1S H1SA 116.5 .
C1S C2S C3S 115.0(13) .
C1S C2S H2SA 122.5 .
C3S C2S H2SA 122.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.840(8) .
P1 C33 1.903(7) .
P1 P2 2.307(7) .
P2 C38 1.905(7) .
P2 P3 2.265(7) .
P3 P3 1.997(6) 2_545
N1 C3 1.428(8) .
N1 C2 1.431(7) .
N1 C5 1.483(7) .
N2 C4 1.411(7) .
N2 C2 1.432(7) .
N2 C17 1.474(7) .
C1 C2 1.424(8) .
C1 C29 1.593(8) .
C3 C4 1.341(7) .
C3 H3A 0.9500 .
C4 H4A 0.9500 .
C5 C10 1.432(8) .
C5 C6 1.444(9) .
C6 C7 1.424(8) .
C6 C11 1.565(9) .
C7 C8 1.406(9) .
C7 H7A 0.9500 .
C8 C9 1.404(9) .
C8 H8A 0.9500 .
C9 C10 1.424(8) .
C9 H9A 0.9500 .
C10 C14 1.555(9) .
C11 C12 1.561(10) .
C11 C13 1.579(9) .
C11 H11A 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.562(9) .
C14 C16 1.569(9) .
C14 H14A 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.427(8) .
C17 C18 1.446(8) .
C18 C19 1.425(8) .
C18 C23 1.541(9) .
C19 C20 1.414(9) .
C19 H19A 0.9500 .
C20 C21 1.413(8) .
C20 H20A 0.9500 .
C21 C22 1.419(8) .
C21 H21A 0.9500 .
C22 C26 1.566(8) .
C23 C24 1.556(9) .
C23 C25 1.567(8) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.552(9) .
C26 C27 1.566(10) .
C26 H26A 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.563(9) .
C29 C31 1.576(9) .
C29 C32 1.580(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C38 1.398(8) .
C33 C34 1.579(9) .
C34 C35 1.546(9) .
C34 C37 1.561(9) .
C34 C36 1.579(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.566(9) .
C39 C40 1.558(9) .
C39 C42 1.566(9) .
C39 C41 1.586(9) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C7A C8A 0.94(3) .
C7A H7AA 0.9800 .
C7A H7AB 0.9800 .
C7A H7AC 0.9800 .
C8A C9A 1.57(3) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A C10A 1.41(3) .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C10A C11A 1.70(3) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C11A H11D 0.9800 .
C7B C8B 1.22(3) .
C7B H7BA 0.9800 .
C7B H7BB 0.9800 .
C7B H7BC 0.9800 .
C8B C9B 1.22(3) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9B C10B 1.65(5) .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C10B C11B 1.23(5) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C11B H11G 0.9800 .
C3S C1S 1.104(16) 2_334
C3S C2S 1.475(19) .
C3S H3SA 0.9500 .
C1S C3S 1.104(16) 2_334
C1S C2S 1.343(19) .
C1S H1SA 0.9500 .
C2S H2SA 0.9500 .
