#------------------------------------------------------------------------------
#$Date: 2016-06-08 19:27:52 +0300 (Wed, 08 Jun 2016) $
#$Revision: 183296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119019.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_7119019
loop_
_publ_author_name
'Yuzhong Wang'
'Hunter P. Hickox'
'Yaoming Xie'
'Pingrong Wei'
'Dongtao Cui'
'Melody R. Walter'
'Henry F. Schaefer III'
'Gregory H. Robinson'
_publ_section_title
;
 Protonation of carbene-stabilized diphosphorus: complexation of HP2+
;
_journal_name_full               Chem.Commun.
_journal_page_first              5746
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C62 H89 Cl N4 O2 P2'
_chemical_formula_weight         1019.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.960(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.974(3)
_cell_length_b                   31.717(7)
_cell_length_c                   15.286(3)
_cell_measurement_reflns_used    6780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.33
_cell_measurement_theta_min      2.17
_cell_volume                     6256(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            67749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.961
_diffrn_source                   'SEALED TUBE'
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11336
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0775
_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)+(0.0819P)²+5.5929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2193
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6441
_reflns_number_total             11336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01759b2.cif
_cod_data_source_block           j1
_cod_database_code               7119019
_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_min   0.938
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2014/6
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'
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 0.32584(8) 0.12224(4) 0.39239(6) 0.0557(3) Uani 1 1 d D . . . .
P2 P 0.2085(8) 0.1625(4) 0.4275(9) 0.073(3) Uani 0.3 1 d . U P . .
P2' P 0.1814(4) 0.14838(19) 0.4263(4) 0.0754(15) Uani 0.7 1 d . U P . .
Cl1 Cl 0.20047(13) 0.17054(4) 0.91422(8) 0.1039(5) Uani 1 1 d . . . . .
N1 N 0.2346(2) 0.13115(9) 0.21182(18) 0.0459(7) Uani 1 1 d . . . . .
N2 N 0.3872(2) 0.15780(9) 0.23759(17) 0.0435(7) Uani 1 1 d . . . . .
N3 N 0.1453(2) 0.18081(9) 0.58586(17) 0.0487(7) Uani 1 1 d . . . . .
N4 N 0.2777(2) 0.13932(9) 0.60629(17) 0.0491(7) Uani 1 1 d . . . . .
C1 C 0.3133(2) 0.13776(11) 0.2765(2) 0.0436(8) Uani 1 1 d . . . . .
C2 C 0.2615(3) 0.14673(12) 0.1332(2) 0.0532(9) Uani 1 1 d . . . . .
H2 H 0.2214 0.1459 0.0791 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3556(3) 0.16320(12) 0.1495(2) 0.0523(9) Uani 1 1 d . . . . .
H3 H 0.3935 0.1761 0.1086 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4902(3) 0.16975(12) 0.2773(2) 0.0478(9) Uani 1 1 d . . . . .
C5 C 0.5035(3) 0.20993(13) 0.3124(2) 0.0519(9) Uani 1 1 d . . . . .
C6 C 0.6059(3) 0.22197(15) 0.3397(3) 0.0680(12) Uani 1 1 d . . . . .
H6 H 0.6194 0.2488 0.3626 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6856(3) 0.19469(18) 0.3329(3) 0.0747(13) Uani 1 1 d . . . . .
H7 H 0.7531 0.2036 0.3494 0.090 Uiso 1 1 calc R U . . .
C8 C 0.6686(3) 0.15454(17) 0.3025(3) 0.0721(12) Uani 1 1 d . . . . .
H8 H 0.7242 0.1360 0.3025 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5701(3) 0.14100(13) 0.2715(2) 0.0565(10) Uani 1 1 d . . . . .
C10 C 0.5526(3) 0.09666(14) 0.2363(3) 0.0769(13) Uani 1 1 d . . . . .
H10 H 0.4808 0.0950 0.2093 0.092 Uiso 1 1 calc R U . . .
C11 C 0.5654(6) 0.06430(18) 0.3088(4) 0.136(3) Uani 1 1 d . . . . .
H11A H 0.5538 0.0366 0.2842 0.204 Uiso 1 1 calc R U . . .
H11B H 0.6343 0.0659 0.3382 0.204 Uiso 1 1 calc R U . . .
H11C H 0.5161 0.0697 0.3502 0.204 Uiso 1 1 calc R U . . .
C12 C 0.6234(5) 0.0862(2) 0.1646(4) 0.128(2) Uani 1 1 d . . . . .
H12A H 0.6099 0.0579 0.1440 0.192 Uiso 1 1 calc R U . . .
H12B H 0.6098 0.1055 0.1164 0.192 Uiso 1 1 calc R U . . .
H12C H 0.6945 0.0886 0.1884 0.192 Uiso 1 1 calc R U . . .
C13 C 0.4144(3) 0.23912(13) 0.3235(3) 0.0634(11) Uani 1 1 d . . . . .
H13 H 0.3511 0.2221 0.3176 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4235(5) 0.2589(2) 0.4150(4) 0.125(2) Uani 1 1 d . . . . .
H14A H 0.3656 0.2773 0.4198 0.188 Uiso 1 1 calc R U . . .
H14B H 0.4240 0.2371 0.4585 0.188 Uiso 1 1 calc R U . . .
H14C H 0.4867 0.2748 0.4241 0.188 Uiso 1 1 calc R U . . .
C15 C 0.4026(6) 0.2720(2) 0.2535(5) 0.141(3) Uani 1 1 d . . . . .
H15A H 0.3452 0.2899 0.2627 0.211 Uiso 1 1 calc R U . . .
H15B H 0.4648 0.2885 0.2556 0.211 Uiso 1 1 calc R U . . .
H15C H 0.3902 0.2586 0.1970 0.211 Uiso 1 1 calc R U . . .
C16 C 0.1396(3) 0.10816(12) 0.2207(2) 0.0497(9) Uani 1 1 d . . . . .
C17 C 0.0487(3) 0.13183(13) 0.2235(2) 0.0549(10) Uani 1 1 d . . . . .
C18 C -0.0409(3) 0.10825(17) 0.2292(3) 0.0770(13) Uani 1 1 d . . . . .
H18 H -0.1039 0.1221 0.2305 0.092 Uiso 1 1 calc R U . . .
C19 C -0.0386(4) 0.06567(19) 0.2328(4) 0.0932(16) Uani 1 1 d . . . . .
H19 H -0.0997 0.0510 0.2381 0.112 Uiso 1 1 calc R U . . .
C20 C 0.0521(4) 0.04337(16) 0.2289(3) 0.0870(15) Uani 1 1 d . . . . .
H20 H 0.0513 0.0141 0.2311 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1438(3) 0.06423(14) 0.2217(3) 0.0660(11) Uani 1 1 d . . . . .
C22 C 0.2419(4) 0.03995(15) 0.2094(4) 0.0846(14) Uani 1 1 d . . . . .
H22 H 0.3007 0.0590 0.2239 0.102 Uiso 1 1 calc R U . . .
C23 C 0.2590(5) 0.00125(19) 0.2679(4) 0.124(2) Uani 1 1 d . . . . .
H23A H 0.3222 -0.0124 0.2565 0.187 Uiso 1 1 calc R U . . .
H23B H 0.2634 0.0097 0.3285 0.187 Uiso 1 1 calc R U . . .
H23C H 0.2020 -0.0179 0.2556 0.187 Uiso 1 1 calc R U . . .
C24 C 0.2418(5) 0.0274(2) 0.1135(4) 0.130(2) Uani 1 1 d . . . . .
H24A H 0.3040 0.0121 0.1058 0.196 Uiso 1 1 calc R U . . .
H24B H 0.1826 0.0100 0.0964 0.196 Uiso 1 1 calc R U . . .
H24C H 0.2387 0.0523 0.0775 0.196 Uiso 1 1 calc R U . . .
C25 C 0.0453(3) 0.17887(13) 0.2184(2) 0.0608(10) Uani 1 1 d . . . . .
H25 H 0.1153 0.1894 0.2366 0.073 Uiso 1 1 calc R U . . .
C26 C -0.0279(4) 0.19867(16) 0.2794(3) 0.0818(14) Uani 1 1 d . . . . .
H26A H -0.0269 0.2288 0.2733 0.123 Uiso 1 1 calc R U . . .
H26B H -0.0970 0.1885 0.2638 0.123 Uiso 1 1 calc R U . . .
H26C H -0.0057 0.1911 0.3392 0.123 Uiso 1 1 calc R U . . .
C27 C 0.0145(4) 0.19415(16) 0.1241(3) 0.0888(15) Uani 1 1 d . . . . .
H27A H 0.0131 0.2244 0.1231 0.133 Uiso 1 1 calc R U . . .
H27B H 0.0641 0.1842 0.0865 0.133 Uiso 1 1 calc R U . . .
H27C H -0.0529 0.1834 0.1037 0.133 Uiso 1 1 calc R U . . .
C28 C 0.2109(3) 0.15672(11) 0.5423(2) 0.0464(8) Uani 1 1 d . . . . .
C29 C 0.1730(3) 0.17828(13) 0.6757(2) 0.0601(10) Uani 1 1 d . . . . .
H29 H 0.1403 0.1919 0.7192 0.072 Uiso 1 1 calc R U . . .
C30 C 0.2541(3) 0.15307(13) 0.6883(2) 0.0604(10) Uani 1 1 d . . . . .
H30 H 0.2892 0.1458 0.7424 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3525(3) 0.10666(12) 0.5956(2) 0.0508(9) Uani 1 1 d . . . . .
C32 C 0.4565(3) 0.11751(13) 0.6006(2) 0.0580(10) Uani 1 1 d . . . . .
C33 C 0.5262(4) 0.08413(18) 0.5931(3) 0.0796(13) Uani 1 1 d . . . . .
H33 H 0.5969 0.0897 0.5966 0.095 Uiso 1 1 calc R U . . .
C34 C 0.4921(5) 0.04379(18) 0.5810(3) 0.0913(16) Uani 1 1 d . . . . .
H34 H 0.5399 0.0223 0.5756 0.110 Uiso 1 1 calc R U . . .
C35 C 0.3897(5) 0.03417(15) 0.5766(3) 0.0864(15) Uani 1 1 d . . . . .
H35 H 0.3686 0.0063 0.5681 0.104 Uiso 1 1 calc R U . . .
C36 C 0.3158(4) 0.06545(13) 0.5847(3) 0.0669(11) Uani 1 1 d . . . . .
C37 C 0.2028(4) 0.05387(16) 0.5847(4) 0.0907(15) Uani 1 1 d . . . . .
H37 H 0.1627 0.0800 0.5756 0.109 Uiso 1 1 calc R U . . .
C38 C 0.1645(6) 0.0240(3) 0.5111(6) 0.173(3) Uani 1 1 d . . . . .
H38A H 0.0925 0.0179 0.5145 0.259 Uiso 1 1 calc R U . . .
H38B H 0.1727 0.0370 0.4555 0.259 Uiso 1 1 calc R U . . .
H38C H 0.2038 -0.0016 0.5167 0.259 Uiso 1 1 calc R U . . .
C39 C 0.1839(6) 0.0371(3) 0.6742(5) 0.172(3) Uani 1 1 d . . . . .
H39A H 0.1121 0.0297 0.6742 0.259 Uiso 1 1 calc R U . . .
H39B H 0.2260 0.0125 0.6874 0.259 Uiso 1 1 calc R U . . .
H39C H 0.2017 0.0583 0.7180 0.259 Uiso 1 1 calc R U . . .
C40 C 0.4950(3) 0.16206(15) 0.6123(3) 0.0723(12) Uani 1 1 d . . . . .
H40 H 0.4355 0.1808 0.5986 0.087 Uiso 1 1 calc R U . . .
C41 C 0.5377(5) 0.1704(2) 0.7065(4) 0.127(2) Uani 1 1 d . . . . .
H41A H 0.5616 0.1991 0.7120 0.191 Uiso 1 1 calc R U . . .
H41B H 0.4841 0.1660 0.7444 0.191 Uiso 1 1 calc R U . . .
H41C H 0.5943 0.1516 0.7228 0.191 Uiso 1 1 calc R U . . .
C42 C 0.5756(4) 0.17343(19) 0.5507(4) 0.1026(18) Uani 1 1 d . . . . .
H42A H 0.5975 0.2021 0.5610 0.154 Uiso 1 1 calc R U . . .
H42B H 0.6343 0.1550 0.5614 0.154 Uiso 1 1 calc R U . . .
H42C H 0.5460 0.1704 0.4908 0.154 Uiso 1 1 calc R U . . .
C43 C 0.0503(3) 0.20081(13) 0.5477(2) 0.0509(9) Uani 1 1 d . . . . .
C44 C -0.0408(3) 0.17770(13) 0.5452(3) 0.0589(10) Uani 1 1 d . . . . .
C45 C -0.1320(3) 0.19934(16) 0.5180(3) 0.0707(12) Uani 1 1 d . . . . .
H45 H -0.1949 0.1852 0.5166 0.085 Uiso 1 1 calc R U . . .
C46 C -0.1318(3) 0.24070(16) 0.4936(3) 0.0702(12) Uani 1 1 d . . . . .
H46 H -0.1940 0.2546 0.4776 0.084 Uiso 1 1 calc R U . . .
C47 C -0.0406(3) 0.26163(14) 0.4926(2) 0.0628(11) Uani 1 1 d . . . . .
H47 H -0.0414 0.2895 0.4736 0.075 Uiso 1 1 calc R U . . .
C48 C 0.0544(3) 0.24236(12) 0.5196(2) 0.0523(9) Uani 1 1 d . . . . .
C49 C 0.1545(3) 0.26629(14) 0.5181(3) 0.0682(11) Uani 1 1 d . . . . .
H49 H 0.2105 0.2456 0.5175 0.082 Uiso 1 1 calc R U . . .
C50 C 0.1768(5) 0.2929(2) 0.5989(5) 0.155(3) Uani 1 1 d . . . . .
H50A H 0.2408 0.3077 0.5961 0.232 Uiso 1 1 calc R U . . .
H50B H 0.1216 0.3128 0.6022 0.232 Uiso 1 1 calc R U . . .
H50C H 0.1821 0.2752 0.6501 0.232 Uiso 1 1 calc R U . . .
C51 C 0.1554(5) 0.2938(2) 0.4359(5) 0.144(3) Uani 1 1 d . . . . .
H51A H 0.2204 0.3084 0.4377 0.216 Uiso 1 1 calc R U . . .
H51B H 0.1466 0.2763 0.3844 0.216 Uiso 1 1 calc R U . . .
H51C H 0.1000 0.3139 0.4340 0.216 Uiso 1 1 calc R U . . .
C52 C -0.0444(4) 0.13149(15) 0.5673(3) 0.0779(13) Uani 1 1 d . . . . .
H52 H 0.0274 0.1222 0.5818 0.094 Uiso 1 1 calc R U . . .
C53 C -0.0896(6) 0.10530(19) 0.4898(4) 0.139(3) Uani 1 1 d . . . . .
H53A H -0.0905 0.0762 0.5066 0.208 Uiso 1 1 calc R U . . .
H53B H -0.1591 0.1145 0.4718 0.208 Uiso 1 1 calc R U . . .
H53C H -0.0480 0.1086 0.4419 0.208 Uiso 1 1 calc R U . . .
C54 C -0.1018(6) 0.1223(2) 0.6469(5) 0.145(3) Uani 1 1 d . . . . .
H54A H -0.1015 0.0924 0.6577 0.218 Uiso 1 1 calc R U . . .
H54B H -0.0682 0.1366 0.6974 0.218 Uiso 1 1 calc R U . . .
H54C H -0.1721 0.1320 0.6359 0.218 Uiso 1 1 calc R U . . .
O1 O -0.0701(10) 0.0668(3) 0.8477(5) 0.257(4) Uani 1 1 d . . . . .
C55 C 0.0257(9) 0.0674(5) 0.8990(10) 0.281(8) Uani 1 1 d D . . . .
H55A H 0.0729 0.0876 0.8771 0.337 Uiso 1 1 calc R U . . .
H55B H 0.0579 0.0397 0.9026 0.337 Uiso 1 1 calc R U . . .
C56 C -0.0086(11) 0.0807(5) 0.9850(7) 0.251(6) Uani 1 1 d D . . . .
H56A H -0.0035 0.0569 1.0250 0.302 Uiso 1 1 calc R U . . .
H56B H 0.0375 0.1026 1.0104 0.302 Uiso 1 1 calc R U . . .
C57 C -0.1197(13) 0.0973(6) 0.9762(9) 0.327(10) Uani 1 1 d D . . . .
H57A H -0.1681 0.0775 0.9978 0.392 Uiso 1 1 calc R U . . .
H57B H -0.1256 0.1246 1.0040 0.392 Uiso 1 1 calc R U . . .
C58 C -0.1299(14) 0.1000(4) 0.8808(10) 0.305(10) Uani 1 1 d D . . . .
H58A H -0.2021 0.0972 0.8578 0.366 Uiso 1 1 calc R U . . .
H58B H -0.1050 0.1271 0.8625 0.366 Uiso 1 1 calc R U . . .
O2 O 0.4768(15) 0.1059(4) 0.9141(13) 0.285(6) Uani 0.640(9) 1 d D U P A 1
C59 C 0.5456(13) 0.0727(8) 0.9018(17) 0.260(7) Uani 0.640(9) 1 d D U P A 1
H59A H 0.5716 0.0594 0.9569 0.312 Uiso 0.640(9) 1 calc R U P A 1
H59B H 0.6031 0.0816 0.8704 0.312 Uiso 0.640(9) 1 calc R U P A 1
C60 C 0.4670(17) 0.0438(7) 0.8443(14) 0.246(7) Uani 0.640(9) 1 d D U P A 1
H60A H 0.4467 0.0560 0.7869 0.295 Uiso 0.640(9) 1 calc R U P A 1
H60B H 0.4947 0.0157 0.8370 0.295 Uiso 0.640(9) 1 calc R U P A 1
C61 C 0.3811(18) 0.0434(7) 0.8994(15) 0.252(7) Uani 0.640(9) 1 d D U P A 1
H61A H 0.3144 0.0445 0.8644 0.302 Uiso 0.640(9) 1 calc R U P A 1
H61B H 0.3837 0.0189 0.9375 0.302 Uiso 0.640(9) 1 calc R U P A 1
C62 C 0.4042(18) 0.0849(6) 0.9527(16) 0.248(7) Uani 0.640(9) 1 d D U P A 1
H62A H 0.3418 0.1018 0.9522 0.297 Uiso 0.640(9) 1 calc R U P A 1
H62B H 0.4290 0.0784 1.0133 0.297 Uiso 0.640(9) 1 calc R U P A 1
O2' O 0.403(2) 0.0771(10) 0.8248(14) 0.259(7) Uani 0.360(9) 1 d D U P A 2
C59' C 0.507(2) 0.0648(14) 0.837(2) 0.243(8) Uani 0.360(9) 1 d D U P A 2
H59C H 0.5525 0.0882 0.8547 0.292 Uiso 0.360(9) 1 calc R U P A 2
H59D H 0.5289 0.0516 0.7846 0.292 Uiso 0.360(9) 1 calc R U P A 2
C60' C 0.498(3) 0.0322(12) 0.914(2) 0.249(9) Uani 0.360(9) 1 d D U P A 2
H60C H 0.4539 0.0085 0.8958 0.298 Uiso 0.360(9) 1 calc R U P A 2
H60D H 0.5657 0.0222 0.9390 0.298 Uiso 0.360(9) 1 calc R U P A 2
C61' C 0.450(3) 0.0617(15) 0.9714(17) 0.253(9) Uani 0.360(9) 1 d D U P A 2
H61C H 0.4277 0.0482 1.0230 0.304 Uiso 0.360(9) 1 calc R U P A 2
H61D H 0.4940 0.0858 0.9884 0.304 Uiso 0.360(9) 1 calc R U P A 2
C62' C 0.360(2) 0.0725(14) 0.9005(19) 0.249(9) Uani 0.360(9) 1 d D U P A 2
H62C H 0.3090 0.0499 0.8953 0.299 Uiso 0.360(9) 1 calc R U P A 2
H62D H 0.3255 0.0983 0.9154 0.299 Uiso 0.360(9) 1 calc R U P A 2
H1 H 0.296(4) 0.0843(8) 0.377(4) 0.14(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
H1 P1 C1 95(2) . .
H1 P1 P2 114(2) . .
C1 P1 P2 95.2(4) . .
H1 P1 P2' 99(2) . .
C1 P1 P2' 97.87(19) . .
C28 P2 P1 104.7(5) . .
C28 P2' P1 101.1(3) . .
C1 N1 C2 109.8(3) . .
C1 N1 C16 126.2(3) . .
C2 N1 C16 123.8(3) . .
C1 N2 C3 109.8(3) . .
C1 N2 C4 127.2(3) . .
C3 N2 C4 122.8(3) . .
C28 N3 C29 109.9(3) . .
C28 N3 C43 126.4(3) . .
C29 N3 C43 123.0(3) . .
C28 N4 C30 109.8(3) . .
C28 N4 C31 126.8(3) . .
C30 N4 C31 122.7(3) . .
N1 C1 N2 105.5(3) . .
N1 C1 P1 130.2(3) . .
N2 C1 P1 124.2(2) . .
C3 C2 N1 106.8(3) . .
C2 C3 N2 108.0(3) . .
C5 C4 C9 124.3(3) . .
C5 C4 N2 118.1(3) . .
C9 C4 N2 117.4(3) . .
C6 C5 C4 116.2(4) . .
C6 C5 C13 120.9(4) . .
C4 C5 C13 122.9(3) . .
C7 C6 C5 120.5(4) . .
C8 C7 C6 121.5(4) . .
C7 C8 C9 121.1(4) . .
C4 C9 C8 116.3(4) . .
C4 C9 C10 123.1(3) . .
C8 C9 C10 120.5(4) . .
C9 C10 C12 112.1(4) . .
C9 C10 C11 111.7(4) . .
C12 C10 C11 110.4(5) . .
C5 C13 C15 111.8(4) . .
C5 C13 C14 111.7(4) . .
C15 C13 C14 111.3(5) . .
C17 C16 C21 124.5(3) . .
C17 C16 N1 117.3(3) . .
C21 C16 N1 118.1(3) . .
C16 C17 C18 115.1(4) . .
C16 C17 C25 123.6(3) . .
C18 C17 C25 121.3(4) . .
C19 C18 C17 121.6(4) . .
C18 C19 C20 121.7(4) . .
C21 C20 C19 120.4(5) . .
C20 C21 C16 116.6(4) . .
C20 C21 C22 120.6(4) . .
C16 C21 C22 122.6(4) . .
C21 C22 C23 114.2(5) . .
C21 C22 C24 109.6(4) . .
C23 C22 C24 110.0(5) . .
C17 C25 C27 111.6(3) . .
C17 C25 C26 113.2(4) . .
C27 C25 C26 108.9(4) . .
N4 C28 N3 105.0(3) . .
N4 C28 P2 134.8(5) . .
N3 C28 P2 118.7(5) . .
N4 C28 P2' 135.1(3) . .
N3 C28 P2' 119.0(3) . .
C30 C29 N3 107.5(3) . .
C29 C30 N4 107.7(3) . .
C32 C31 C36 123.8(4) . .
C32 C31 N4 118.6(3) . .
C36 C31 N4 117.5(3) . .
C31 C32 C33 116.1(4) . .
C31 C32 C40 123.3(4) . .
C33 C32 C40 120.6(4) . .
C34 C33 C32 121.1(5) . .
C35 C34 C33 121.4(5) . .
C34 C35 C36 120.9(5) . .
C31 C36 C35 116.6(4) . .
C31 C36 C37 123.1(4) . .
C35 C36 C37 120.2(4) . .
C36 C37 C38 113.3(5) . .
C36 C37 C39 109.5(5) . .
C38 C37 C39 112.4(6) . .
C32 C40 C42 113.0(4) . .
C32 C40 C41 111.3(4) . .
C42 C40 C41 109.9(4) . .
C48 C43 C44 123.6(3) . .
C48 C43 N3 118.6(3) . .
C44 C43 N3 117.7(4) . .
C43 C44 C45 116.3(4) . .
C43 C44 C52 123.6(4) . .
C45 C44 C52 120.1(4) . .
C46 C45 C44 121.9(4) . .
C45 C46 C47 120.0(4) . .
C46 C47 C48 121.7(4) . .
C43 C48 C47 116.4(4) . .
C43 C48 C49 123.0(3) . .
C47 C48 C49 120.7(4) . .
C48 C49 C51 112.4(4) . .
C48 C49 C50 111.4(4) . .
C51 C49 C50 109.8(5) . .
C44 C52 C54 113.3(4) . .
C44 C52 C53 112.1(4) . .
C54 C52 C53 109.8(5) . .
C55 O1 C58 105.9(10) . .
O1 C55 C56 99.7(11) . .
C57 C56 C55 112.7(11) . .
C58 C57 C56 95.5(12) . .
O1 C58 C57 108.4(11) . .
C62 O2 C59 99.9(17) . .
O2 C59 C60 97.3(13) . .
C61 C60 C59 99.8(15) . .
C62 C61 C60 100.2(14) . .
O2 C62 C61 107.1(15) . .
C62' O2' C59' 110(2) . .
O2' C59' C60' 98.1(19) . .
C61' C60' C59' 96(2) . .
C62' C61' C60' 93(2) . .
O2' C62' C61' 105(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 H1 1.278(19) .
P1 C1 1.830(3) .
P1 P2 2.098(13) .
P1 P2' 2.160(6) .
P2 C28 1.760(14) .
P2' C28 1.795(7) .
N1 C1 1.362(4) .
N1 C2 1.377(4) .
N1 C16 1.450(4) .
N2 C1 1.340(4) .
N2 C3 1.377(4) .
N2 C4 1.459(4) .
N3 C28 1.367(4) .
N3 C29 1.385(4) .
N3 C43 1.454(4) .
N4 C28 1.355(4) .
N4 C30 1.391(4) .
N4 C31 1.441(4) .
C2 C3 1.328(5) .
C4 C5 1.387(5) .
C4 C9 1.390(5) .
C5 C6 1.404(5) .
C5 C13 1.504(5) .
C6 C7 1.360(6) .
C7 C8 1.366(6) .
C8 C9 1.384(5) .
C9 C10 1.514(6) .
C10 C12 1.538(7) .
C10 C11 1.507(7) .
C13 C15 1.490(7) .
C13 C14 1.526(6) .
C16 C17 1.402(5) .
C16 C21 1.394(5) .
C17 C18 1.393(5) .
C17 C25 1.494(6) .
C18 C19 1.352(7) .
C19 C20 1.380(7) .
C20 C21 1.376(6) .
C21 C22 1.516(6) .
C22 C23 1.521(7) .
C22 C24 1.520(7) .
C25 C27 1.534(6) .
C25 C26 1.533(6) .
C29 C30 1.320(5) .
C31 C32 1.387(5) .
C31 C36 1.395(6) .
C32 C33 1.405(6) .
C32 C40 1.503(6) .
C33 C34 1.360(7) .
C34 C35 1.358(7) .
C35 C36 1.394(6) .
C36 C37 1.512(6) .
C37 C38 1.513(8) .
C37 C39 1.512(8) .
C40 C42 1.522(6) .
C40 C41 1.510(6) .
C43 C48 1.389(5) .
C43 C44 1.387(5) .
C44 C45 1.394(6) .
C44 C52 1.506(6) .
C45 C46 1.364(6) .
C46 C47 1.357(6) .
C47 C48 1.400(5) .
C48 C49 1.506(6) .
C49 C51 1.531(7) .
C49 C50 1.499(7) .
C52 C54 1.520(7) .
C52 C53 1.515(7) .
O1 C55 1.400(12) .
O1 C58 1.431(13) .
C55 C56 1.493(12) .
C56 C57 1.527(12) .
C57 C58 1.453(13) .
O2 C62 1.340(13) .
O2 C59 1.405(15) .
C59 C60 1.571(15) .
C60 C61 1.465(16) .
C61 C62 1.561(13) .
O2' C62' 1.349(14) .
O2' C59' 1.39(2) .
C59' C60' 1.58(2) .
C60' C61' 1.47(2) .
C61' C62' 1.555(15) .
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
C2 N1 C1 N2 0.8(4) . . . .
C16 N1 C1 N2 176.0(3) . . . .
C2 N1 C1 P1 -177.0(3) . . . .
C16 N1 C1 P1 -1.9(5) . . . .
C3 N2 C1 N1 -0.7(4) . . . .
C4 N2 C1 N1 -176.0(3) . . . .
C3 N2 C1 P1 177.3(3) . . . .
C4 N2 C1 P1 2.1(5) . . . .
H1 P1 C1 N1 47(2) . . . .
P2 P1 C1 N1 -67.7(5) . . . .
P2' P1 C1 N1 -52.6(4) . . . .
H1 P1 C1 N2 -131(2) . . . .
P2 P1 C1 N2 114.8(4) . . . .
P2' P1 C1 N2 129.9(3) . . . .
C1 N1 C2 C3 -0.6(4) . . . .
C16 N1 C2 C3 -175.9(3) . . . .
N1 C2 C3 N2 0.2(4) . . . .
C1 N2 C3 C2 0.4(4) . . . .
C4 N2 C3 C2 175.8(3) . . . .
C1 N2 C4 C5 -93.7(4) . . . .
C3 N2 C4 C5 91.6(4) . . . .
C1 N2 C4 C9 90.9(4) . . . .
C3 N2 C4 C9 -83.7(4) . . . .
C9 C4 C5 C6 2.9(5) . . . .
N2 C4 C5 C6 -172.2(3) . . . .
C9 C4 C5 C13 -175.5(3) . . . .
N2 C4 C5 C13 9.4(5) . . . .
C4 C5 C6 C7 -1.3(6) . . . .
C13 C5 C6 C7 177.1(4) . . . .
C5 C6 C7 C8 -2.3(7) . . . .
C6 C7 C8 C9 4.6(7) . . . .
C5 C4 C9 C8 -0.8(6) . . . .
N2 C4 C9 C8 174.3(3) . . . .
C5 C4 C9 C10 177.4(4) . . . .
N2 C4 C9 C10 -7.5(5) . . . .
C7 C8 C9 C4 -2.9(6) . . . .
C7 C8 C9 C10 178.8(4) . . . .
C4 C9 C10 C12 128.8(5) . . . .
C8 C9 C10 C12 -53.1(6) . . . .
C4 C9 C10 C11 -106.7(5) . . . .
C8 C9 C10 C11 71.4(6) . . . .
C6 C5 C13 C15 79.6(6) . . . .
C4 C5 C13 C15 -102.1(5) . . . .
C6 C5 C13 C14 -45.9(6) . . . .
C4 C5 C13 C14 132.5(4) . . . .
C1 N1 C16 C17 105.7(4) . . . .
C2 N1 C16 C17 -79.8(4) . . . .
C1 N1 C16 C21 -77.1(5) . . . .
C2 N1 C16 C21 97.4(4) . . . .
C21 C16 C17 C18 1.1(5) . . . .
N1 C16 C17 C18 178.0(3) . . . .
C21 C16 C17 C25 -177.3(4) . . . .
N1 C16 C17 C25 -0.4(5) . . . .
C16 C17 C18 C19 0.8(6) . . . .
C25 C17 C18 C19 179.3(4) . . . .
C17 C18 C19 C20 -1.6(8) . . . .
C18 C19 C20 C21 0.5(8) . . . .
C19 C20 C21 C16 1.3(7) . . . .
C19 C20 C21 C22 -174.6(5) . . . .
C17 C16 C21 C20 -2.1(6) . . . .
N1 C16 C21 C20 -179.1(4) . . . .
C17 C16 C21 C22 173.7(4) . . . .
N1 C16 C21 C22 -3.2(6) . . . .
C20 C21 C22 C23 -43.5(7) . . . .
C16 C21 C22 C23 140.8(5) . . . .
C20 C21 C22 C24 80.5(6) . . . .
C16 C21 C22 C24 -95.2(5) . . . .
C16 C17 C25 C27 95.5(4) . . . .
C18 C17 C25 C27 -82.8(5) . . . .
C16 C17 C25 C26 -141.2(4) . . . .
C18 C17 C25 C26 40.5(5) . . . .
C30 N4 C28 N3 -0.8(4) . . . .
C31 N4 C28 N3 170.4(3) . . . .
C30 N4 C28 P2 164.8(6) . . . .
C31 N4 C28 P2 -24.1(8) . . . .
C30 N4 C28 P2' -169.2(4) . . . .
C31 N4 C28 P2' 2.0(6) . . . .
C29 N3 C28 N4 0.5(4) . . . .
C43 N3 C28 N4 -169.9(3) . . . .
C29 N3 C28 P2 -167.8(5) . . . .
C43 N3 C28 P2 21.8(6) . . . .
C29 N3 C28 P2' 171.2(3) . . . .
C43 N3 C28 P2' 0.8(5) . . . .
P1 P2 C28 N4 13.0(9) . . . .
P1 P2 C28 N3 177.0(3) . . . .
P1 P2 C28 P2' -87.1(19) . . . .
P1 P2' C28 N4 -25.6(5) . . . .
P1 P2' C28 N3 167.2(3) . . . .
P1 P2' C28 P2 72.9(18) . . . .
C28 N3 C29 C30 -0.1(5) . . . .
C43 N3 C29 C30 170.7(4) . . . .
N3 C29 C30 N4 -0.4(5) . . . .
C28 N4 C30 C29 0.7(5) . . . .
C31 N4 C30 C29 -170.9(4) . . . .
C28 N4 C31 C32 106.3(4) . . . .
C30 N4 C31 C32 -83.6(4) . . . .
C28 N4 C31 C36 -76.5(5) . . . .
C30 N4 C31 C36 93.6(4) . . . .
C36 C31 C32 C33 0.5(6) . . . .
N4 C31 C32 C33 177.6(3) . . . .
C36 C31 C32 C40 180.0(4) . . . .
N4 C31 C32 C40 -2.9(5) . . . .
C31 C32 C33 C34 0.6(6) . . . .
C40 C32 C33 C34 -178.9(4) . . . .
C32 C33 C34 C35 -0.8(8) . . . .
C33 C34 C35 C36 -0.2(8) . . . .
C32 C31 C36 C35 -1.4(6) . . . .
N4 C31 C36 C35 -178.5(3) . . . .
C32 C31 C36 C37 176.4(4) . . . .
N4 C31 C36 C37 -0.7(6) . . . .
C34 C35 C36 C31 1.2(7) . . . .
C34 C35 C36 C37 -176.6(5) . . . .
C31 C36 C37 C38 134.6(6) . . . .
C35 C36 C37 C38 -47.7(7) . . . .
C31 C36 C37 C39 -99.1(6) . . . .
C35 C36 C37 C39 78.6(6) . . . .
C31 C32 C40 C42 -134.4(4) . . . .
C33 C32 C40 C42 45.1(5) . . . .
C31 C32 C40 C41 101.4(5) . . . .
C33 C32 C40 C41 -79.2(5) . . . .
C28 N3 C43 C48 -94.0(4) . . . .
C29 N3 C43 C48 96.7(4) . . . .
C28 N3 C43 C44 88.9(4) . . . .
C29 N3 C43 C44 -80.4(5) . . . .
C48 C43 C44 C45 -4.4(5) . . . .
N3 C43 C44 C45 172.6(3) . . . .
C48 C43 C44 C52 173.8(4) . . . .
N3 C43 C44 C52 -9.2(5) . . . .
C43 C44 C45 C46 1.3(6) . . . .
C52 C44 C45 C46 -177.0(4) . . . .
C44 C45 C46 C47 2.1(6) . . . .
C45 C46 C47 C48 -2.6(6) . . . .
C44 C43 C48 C47 3.9(5) . . . .
N3 C43 C48 C47 -173.0(3) . . . .
C44 C43 C48 C49 -176.6(4) . . . .
N3 C43 C48 C49 6.5(5) . . . .
C46 C47 C48 C43 -0.3(5) . . . .
C46 C47 C48 C49 -179.9(4) . . . .
C43 C48 C49 C51 139.7(5) . . . .
C47 C48 C49 C51 -40.8(6) . . . .
C43 C48 C49 C50 -96.7(5) . . . .
C47 C48 C49 C50 82.8(6) . . . .
C43 C44 C52 C54 117.0(5) . . . .
C45 C44 C52 C54 -64.9(6) . . . .
C43 C44 C52 C53 -118.1(5) . . . .
C45 C44 C52 C53 60.1(6) . . . .
C58 O1 C55 C56 33.7(15) . . . .
O1 C55 C56 C57 -13.3(19) . . . .
C55 C56 C57 C58 -12(2) . . . .
C55 O1 C58 C57 -46.2(18) . . . .
C56 C57 C58 O1 32.8(18) . . . .
C62 O2 C59 C60 59(2) . . . .
O2 C59 C60 C61 -50(2) . . . .
C59 C60 C61 C62 23(3) . . . .
C59 O2 C62 C61 -45(3) . . . .
C60 C61 C62 O2 12(3) . . . .
C62' O2' C59' C60' 27(5) . . . .
O2' C59' C60' C61' -54(4) . . . .
C59' C60' C61' C62' 55(3) . . . .
C59' O2' C62' C61' 8(5) . . . .
C60' C61' C62' O2' -43(4) . . . .
