#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:16:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179961 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/55/7025574.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_7025574
loop_
_publ_author_name
'Cui, Peng'
'Chen, Yaofeng'
'Borzov, Maxim V.'
_publ_section_title
;
 Neodymium(III) phosphinidene complexes supported by
 pentamethylcyclopentadienyl and hydrotris(pyrazolyl)borate ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6886
_journal_page_last               6890
_journal_paper_doi               10.1039/C001839B
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C86 H94 B2 N12 Nd2 O2 P2, C4 H8 O'
_chemical_formula_sum            'C90 H102 B2 N12 Nd2 O3 P2'
_chemical_formula_weight         1771.88
_chemical_name_common
;
Bis(bis(3-phenyl-1H-pyrazolyl)(5-phenyl-1H-pyrazolyl)borate-
eta$3!-kappaN$2'!,N$2''!,N$2'''!)bis(mu-(2,6-(1-
methylethyl)phenyl)phosphinidene)di(tetrahydrofuran)dineodymium(iii),
tetrahydrofuran adduct
;
_chemical_name_systematic
;
Bis[bis(3-phenyl-1H-pyrazolyl)(5-phenyl-1H-pyrazolyl)borate-
η³-κN^2'^,N^2''^,N^2'''^]bis{μ-[2,6-
(1-methylethyl)phenyl]phosphinidene}di(tetrahydrofuran)dineodymium(III),
tetrahydrofuran adduct
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-11 # Formatted by publCIF
;
_cell_angle_alpha                98.263(2)
_cell_angle_beta                 109.668(2)
_cell_angle_gamma                109.723(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9838(16)
_cell_length_b                   14.2191(19)
_cell_length_c                   14.739(2)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.26
_cell_volume                     2130.4(5)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 2007)'
_computing_data_collection       'BRUKER AXS APEX-2 V1.0-8 (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008), OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10502
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                5860
_reflns_number_total             7428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001839b.txt
_cod_data_source_block           a
_cod_database_code               7025574
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1S O 0.943(2) 0.5429(18) 0.9373(17) 0.177(7) Uani 0.50 1 d PDU A -1
C1S C 1.033(3) 0.5812(14) 1.0398(17) 0.170(8) Uani 0.50 1 d PDU A -1
H1SB H 1.0226 0.6377 1.0758 0.205 Uiso 0.50 1 calc PR A -1
H1SA H 1.1221 0.6065 1.0451 0.205 Uiso 0.50 1 calc PR A -1
C2S C 1.004(3) 0.491(2) 1.0810(14) 0.151(7) Uani 0.50 1 d PDU A -1
H2SA H 0.9385 0.4866 1.1065 0.181 Uiso 0.50 1 calc PR A -1
H2SB H 1.0821 0.4962 1.1347 0.181 Uiso 0.50 1 calc PR A -1
C3S C 0.956(3) 0.3989(15) 0.993(2) 0.171(8) Uani 0.50 1 d PDU A -1
H3SB H 1.0256 0.3798 0.9914 0.205 Uiso 0.50 1 calc PR A -1
H3SA H 0.8875 0.3393 0.9946 0.205 Uiso 0.50 1 calc PR A -1
C4S C 0.904(3) 0.4337(19) 0.9040(15) 0.171(8) Uani 0.50 1 d PDU A -1
H4SB H 0.9383 0.4177 0.8556 0.206 Uiso 0.50 1 calc PR A -1
H4SA H 0.8100 0.3981 0.8718 0.206 Uiso 0.50 1 calc PR A -1
Nd1 Nd 0.91357(3) 0.87883(2) 0.56220(2) 0.03590(12) Uani 1 1 d . . .
P1 P 0.95021(16) 0.90546(11) 0.38949(11) 0.0416(4) Uani 1 1 d . . .
N1 N 0.9111(4) 0.8442(4) 0.7380(4) 0.0451(12) Uani 1 1 d . . .
N2 N 0.9606(5) 0.7740(4) 0.7701(4) 0.0507(13) Uani 1 1 d . . .
N3 N 1.0999(5) 0.8282(4) 0.6240(4) 0.0484(12) Uani 1 1 d . . .
N4 N 1.1194(5) 0.7733(4) 0.6911(4) 0.0436(12) Uani 1 1 d . . .
N5 N 0.8149(4) 0.6710(4) 0.5393(4) 0.0438(12) Uani 1 1 d . . .
N6 N 0.8847(5) 0.6371(4) 0.6106(4) 0.0481(12) Uani 1 1 d . . .
C1 C 0.8745(5) 0.8086(4) 0.2652(4) 0.0407(13) Uani 1 1 d . . .
C2 C 0.8884(6) 0.7129(5) 0.2559(5) 0.0480(15) Uani 1 1 d . . .
C3 C 0.8311(7) 0.6408(5) 0.1613(5) 0.067(2) Uani 1 1 d . . .
H3 H 0.8401 0.5780 0.1552 0.080 Uiso 1 1 calc R . .
C4 C 0.7616(8) 0.6606(6) 0.0769(5) 0.079(2) Uani 1 1 d . . .
H4 H 0.7232 0.6113 0.0143 0.095 Uiso 1 1 calc R . .
C5 C 0.7489(7) 0.7528(5) 0.0851(5) 0.0609(18) Uani 1 1 d . . .
H5 H 0.7025 0.7660 0.0275 0.073 Uiso 1 1 calc R . .
C6 C 0.8033(6) 0.8266(5) 0.1767(4) 0.0461(14) Uani 1 1 d . . .
C7 C 0.9640(6) 0.6850(5) 0.3468(5) 0.0540(16) Uani 1 1 d . . .
H7 H 0.9623 0.7249 0.4060 0.065 Uiso 1 1 calc R . .
C8 C 1.1065(7) 0.7212(6) 0.3642(6) 0.073(2) Uani 1 1 d . . .
H8B H 1.1533 0.7068 0.4236 0.109 Uiso 1 1 calc R . .
H8C H 1.1434 0.7949 0.3726 0.109 Uiso 1 1 calc R . .
H8A H 1.1127 0.6847 0.3072 0.109 Uiso 1 1 calc R . .
C9 C 0.9070(8) 0.5717(5) 0.3431(6) 0.074(2) Uani 1 1 d . . .
H9B H 0.9169 0.5304 0.2913 0.111 Uiso 1 1 calc R . .
H9A H 0.8162 0.5493 0.3287 0.111 Uiso 1 1 calc R . .
H9C H 0.9515 0.5633 0.4069 0.111 Uiso 1 1 calc R . .
C10 C 0.7768(7) 0.9245(5) 0.1798(5) 0.0561(17) Uani 1 1 d . . .
H10 H 0.8477 0.9783 0.2405 0.067 Uiso 1 1 calc R . .
C11 C 0.7814(10) 0.9677(7) 0.0909(6) 0.102(3) Uani 1 1 d . . .
H11A H 0.7060 0.9224 0.0307 0.152 Uiso 1 1 calc R . .
H11B H 0.8585 0.9714 0.0822 0.152 Uiso 1 1 calc R . .
H11C H 0.7827 1.0362 0.1042 0.152 Uiso 1 1 calc R . .
C12 C 0.6543(8) 0.9084(7) 0.1931(7) 0.088(3) Uani 1 1 d . . .
H12A H 0.5838 0.8476 0.1417 0.131 Uiso 1 1 calc R . .
H12C H 0.6354 0.9684 0.1879 0.131 Uiso 1 1 calc R . .
H12B H 0.6648 0.8988 0.2581 0.131 Uiso 1 1 calc R . .
C20 C 0.9457(8) 0.7620(6) 0.8538(6) 0.074(2) Uani 1 1 d . . .
H20 H 0.9709 0.7184 0.8894 0.089 Uiso 1 1 calc R . .
C21 C 0.8891(9) 0.8219(7) 0.8793(6) 0.083(3) Uani 1 1 d . . .
H21 H 0.8698 0.8287 0.9353 0.100 Uiso 1 1 calc R . .
C22 C 0.8654(6) 0.8715(5) 0.8050(5) 0.0549(16) Uani 1 1 d . . .
C23 C 0.8057(7) 0.9464(5) 0.8007(5) 0.0538(16) Uani 1 1 d . . .
C24 C 0.8547(8) 1.0386(6) 0.7806(6) 0.079(2) Uani 1 1 d . . .
H24 H 0.9245 1.0537 0.7623 0.094 Uiso 1 1 calc R . .
C25 C 0.8006(11) 1.1093(8) 0.7876(8) 0.109(3) Uani 1 1 d . . .
H25 H 0.8355 1.1727 0.7752 0.131 Uiso 1 1 calc R . .
C26 C 0.6974(11) 1.0879(9) 0.8123(7) 0.107(3) Uani 1 1 d . . .
H26 H 0.6610 1.1360 0.8149 0.128 Uiso 1 1 calc R . .
C27 C 0.6467(8) 0.9978(8) 0.8332(6) 0.086(3) Uani 1 1 d . . .
H27 H 0.5767 0.9836 0.8511 0.104 Uiso 1 1 calc R . .
C28 C 0.7017(7) 0.9268(6) 0.8272(5) 0.071(2) Uani 1 1 d . . .
H28 H 0.6676 0.8644 0.8414 0.085 Uiso 1 1 calc R . .
C29 C 1.2069(7) 0.8611(5) 0.6085(5) 0.0600(18) Uani 1 1 d . . .
H29 H 1.2199 0.9001 0.5645 0.072 Uiso 1 1 calc R . .
C30 C 1.2977(6) 0.8296(5) 0.6670(5) 0.0595(18) Uani 1 1 d . . .
H30 H 1.3807 0.8435 0.6701 0.071 Uiso 1 1 calc R . .
C31 C 1.2390(6) 0.7741(5) 0.7188(5) 0.0493(15) Uani 1 1 d . . .
C32 C 1.2951(6) 0.7285(5) 0.7945(5) 0.0505(16) Uani 1 1 d . . .
C33 C 1.3679(7) 0.6760(5) 0.7794(5) 0.0636(19) Uani 1 1 d . . .
H33 H 1.3795 0.6692 0.7200 0.076 Uiso 1 1 calc R . .
C34 C 1.4239(8) 0.6335(6) 0.8502(7) 0.082(3) Uani 1 1 d . . .
H34 H 1.4717 0.5975 0.8379 0.099 Uiso 1 1 calc R . .
C35 C 1.4093(8) 0.6439(7) 0.9383(7) 0.088(3) Uani 1 1 d . . .
H35 H 1.4453 0.6136 0.9854 0.105 Uiso 1 1 calc R . .
C36 C 1.3416(8) 0.6992(7) 0.9575(6) 0.084(3) Uani 1 1 d . . .
H36 H 1.3345 0.7090 1.0187 0.101 Uiso 1 1 calc R . .
C37 C 1.2845(8) 0.7401(6) 0.8859(6) 0.077(2) Uani 1 1 d . . .
H37 H 1.2374 0.7766 0.8990 0.092 Uiso 1 1 calc R . .
C38 C 0.8241(7) 0.5337(5) 0.5872(6) 0.0619(18) Uani 1 1 d . . .
H38 H 0.8535 0.4925 0.6240 0.074 Uiso 1 1 calc R . .
C39 C 0.7148(7) 0.4979(5) 0.5030(6) 0.0651(19) Uani 1 1 d . . .
H39 H 0.6543 0.4289 0.4715 0.078 Uiso 1 1 calc R . .
C40 C 0.7103(6) 0.5850(5) 0.4722(5) 0.0481(15) Uani 1 1 d . . .
C41 C 0.6079(6) 0.5848(5) 0.3817(5) 0.0500(15) Uani 1 1 d . . .
C42 C 0.6363(6) 0.6535(5) 0.3278(5) 0.0538(16) Uani 1 1 d . . .
H42 H 0.7200 0.7053 0.3506 0.065 Uiso 1 1 calc R . .
C43 C 0.5397(8) 0.6449(6) 0.2398(6) 0.074(2) Uani 1 1 d . . .
H43 H 0.5606 0.6900 0.2023 0.089 Uiso 1 1 calc R . .
C44 C 0.4164(8) 0.5739(7) 0.2057(6) 0.083(2) Uani 1 1 d . . .
H44 H 0.3525 0.5713 0.1468 0.099 Uiso 1 1 calc R . .
C45 C 0.3858(7) 0.5043(7) 0.2601(6) 0.084(3) Uani 1 1 d . . .
H45 H 0.3013 0.4539 0.2375 0.100 Uiso 1 1 calc R . .
C46 C 0.4818(7) 0.5107(6) 0.3477(6) 0.068(2) Uani 1 1 d . . .
H46 H 0.4616 0.4645 0.3844 0.081 Uiso 1 1 calc R . .
O1 O 0.6875(4) 0.8509(3) 0.5280(3) 0.0574(11) Uani 1 1 d DU B .
C47 C 0.5903(6) 0.7788(5) 0.5502(5) 0.0623(17) Uani 1 1 d DU . .
H47D H 0.5965 0.8079 0.6164 0.075 Uiso 0.53(2) 1 calc PR B 3
H47C H 0.5999 0.7136 0.5480 0.075 Uiso 0.53(2) 1 calc PR B 3
H47B H 0.6267 0.7739 0.6172 0.075 Uiso 0.47(2) 1 d PR B 2
H47A H 0.5540 0.7109 0.5034 0.075 Uiso 0.47(2) 1 d PR B 2
C48 C 0.4703(12) 0.7971(18) 0.5094(17) 0.101(8) Uani 0.47(2) 1 d PDU B 2
H48B H 0.4676 0.8482 0.5589 0.121 Uiso 0.47(2) 1 calc PR B 2
H48A H 0.3923 0.7330 0.4854 0.121 Uiso 0.47(2) 1 calc PR B 2
C49 C 0.4878(10) 0.8395(12) 0.4213(11) 0.084(5) Uani 0.47(2) 1 d PDU B 2
H49A H 0.4708 0.7847 0.3645 0.101 Uiso 0.47(2) 1 calc PR B 2
H49B H 0.4340 0.8768 0.3992 0.101 Uiso 0.47(2) 1 calc PR B 2
C50 C 0.6297(7) 0.9114(7) 0.4756(8) 0.096(3) Uani 1 1 d DU . .
H50C H 0.6270 0.8997 0.4083 0.115 Uiso 0.53(2) 1 calc PR B 3
H50D H 0.6801 0.9852 0.5111 0.115 Uiso 0.53(2) 1 calc PR B 3
H50A H 0.6579 0.9236 0.4230 0.115 Uiso 0.47(2) 1 d PR B 2
H50B H 0.6526 0.9775 0.5204 0.115 Uiso 0.47(2) 1 d PR B 2
C49A C 0.4949(11) 0.8776(11) 0.4707(17) 0.096(6) Uani 0.53(2) 1 d PDU B 3
H49C H 0.4356 0.8829 0.4099 0.115 Uiso 0.53(2) 1 calc PR B 3
H49D H 0.4932 0.9174 0.5291 0.115 Uiso 0.53(2) 1 calc PR B 3
C48A C 0.4633(8) 0.7622(10) 0.4700(11) 0.065(4) Uani 0.53(2) 1 d PDU B 3
H48D H 0.3911 0.7330 0.4882 0.078 Uiso 0.53(2) 1 calc PR B 3
H48C H 0.4458 0.7185 0.4055 0.078 Uiso 0.53(2) 1 calc PR B 3
B1 B 1.0029(7) 0.7072(6) 0.7096(6) 0.0492(18) Uani 1 1 d . . .
H1 H 1.032(6) 0.658(5) 0.755(5) 0.065(19) Uiso 1 1 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'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 '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_3
C4S O1S C1S 108.7(6) .
O1S C1S C2S 105.5(7) .
O1S C1S H1SB 110.6 .
C2S C1S H1SB 110.6 .
O1S C1S H1SA 110.6 .
C2S C1S H1SA 110.6 .
H1SB C1S H1SA 108.8 .
C1S C2S C3S 103.7(7) .
C1S C2S H2SA 111.0 .
C3S C2S H2SA 111.0 .
C1S C2S H2SB 111.0 .
C3S C2S H2SB 111.0 .
H2SA C2S H2SB 109.0 .
C4S C3S C2S 104.7(6) .
C4S C3S H3SB 110.8 .
C2S C3S H3SB 110.8 .
C4S C3S H3SA 110.8 .
C2S C3S H3SA 110.8 .
H3SB C3S H3SA 108.9 .
O1S C4S C3S 108.1(5) .
O1S C4S H4SB 110.1 .
C3S C4S H4SB 110.1 .
O1S C4S H4SA 110.1 .
C3S C4S H4SA 110.1 .
H4SB C4S H4SA 108.4 .
O1 Nd1 N3 150.98(15) .
O1 Nd1 N5 81.82(13) .
N3 Nd1 N5 72.04(15) .
O1 Nd1 N1 81.49(14) .
N3 Nd1 N1 78.01(15) .
N5 Nd1 N1 70.17(15) .
O1 Nd1 P1 107.16(11) .
N3 Nd1 P1 92.69(12) .
N5 Nd1 P1 107.11(11) .
N1 Nd1 P1 170.70(10) .
O1 Nd1 P1 105.10(10) 2_776
N3 Nd1 P1 99.84(12) 2_776
N5 Nd1 P1 170.95(10) 2_776
N1 Nd1 P1 104.68(11) 2_776
P1 Nd1 P1 76.75(5) 2_776
C1 P1 Nd1 128.01(19) .
C1 P1 Nd1 127.67(19) 2_776
Nd1 P1 Nd1 103.25(5) 2_776
C22 N1 N2 105.5(5) .
C22 N1 Nd1 137.7(4) .
N2 N1 Nd1 116.6(3) .
C20 N2 N1 108.7(5) .
C20 N2 B1 125.3(5) .
N1 N2 B1 125.2(5) .
C29 N3 N4 106.0(5) .
C29 N3 Nd1 126.7(4) .
N4 N3 Nd1 126.7(4) .
C31 N4 N3 110.6(5) .
C31 N4 B1 130.0(5) .
N3 N4 B1 118.5(5) .
C40 N5 N6 106.3(4) .
C40 N5 Nd1 137.1(4) .
N6 N5 Nd1 116.7(3) .
C38 N6 N5 108.9(5) .
C38 N6 B1 124.9(5) .
N5 N6 B1 125.7(5) .
C6 C1 C2 117.8(5) .
C6 C1 P1 122.1(4) .
C2 C1 P1 120.1(4) .
C3 C2 C1 119.4(6) .
C3 C2 C7 118.2(6) .
C1 C2 C7 122.4(5) .
C4 C3 C2 121.1(6) .
C4 C3 H3 119.4 .
C2 C3 H3 119.4 .
C5 C4 C3 119.8(6) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
C4 C5 C6 121.4(7) .
C4 C5 H5 119.3 .
C6 C5 H5 119.3 .
C5 C6 C1 120.5(6) .
C5 C6 C10 117.8(6) .
C1 C6 C10 121.6(5) .
C9 C7 C8 110.7(5) .
C9 C7 C2 115.1(6) .
C8 C7 C2 110.6(6) .
C9 C7 H7 106.7 .
C8 C7 H7 106.7 .
C2 C7 H7 106.7 .
C7 C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C8 H8A 109.5 .
H8B C8 H8A 109.5 .
H8C C8 H8A 109.5 .
C7 C9 H9B 109.5 .
C7 C9 H9A 109.5 .
H9B C9 H9A 109.5 .
C7 C9 H9C 109.5 .
H9B C9 H9C 109.5 .
H9A C9 H9C 109.5 .
C12 C10 C6 111.3(6) .
C12 C10 C11 112.6(7) .
C6 C10 C11 113.5(6) .
C12 C10 H10 106.3 .
C6 C10 H10 106.3 .
C11 C10 H10 106.3 .
C10 C11 H11A 109.5 .
C10 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
C10 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
C10 C12 H12A 109.5 .
C10 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
C10 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
H12C C12 H12B 109.5 .
N2 C20 C21 110.2(6) .
N2 C20 H20 124.9 .
C21 C20 H20 124.9 .
C20 C21 C22 105.8(6) .
C20 C21 H21 127.1 .
C22 C21 H21 127.1 .
N1 C22 C21 109.7(6) .
N1 C22 C23 124.1(6) .
C21 C22 C23 126.1(6) .
C24 C23 C28 118.2(7) .
C24 C23 C22 123.3(6) .
C28 C23 C22 118.2(6) .
C23 C24 C25 119.8(8) .
C23 C24 H24 120.1 .
C25 C24 H24 120.1 .
C26 C25 C24 121.0(9) .
C26 C25 H25 119.5 .
C24 C25 H25 119.5 .
C27 C26 C25 120.9(9) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C26 C27 C28 118.3(8) .
C26 C27 H27 120.9 .
C28 C27 H27 120.9 .
C23 C28 C27 121.8(8) .
C23 C28 H28 119.1 .
C27 C28 H28 119.1 .
N3 C29 C30 110.7(6) .
N3 C29 H29 124.6 .
C30 C29 H29 124.6 .
C31 C30 C29 105.3(6) .
C31 C30 H30 127.3 .
C29 C30 H30 127.3 .
N4 C31 C30 107.4(5) .
N4 C31 C32 125.2(6) .
C30 C31 C32 127.4(6) .
C33 C32 C37 117.1(6) .
C33 C32 C31 120.2(6) .
C37 C32 C31 122.6(6) .
C32 C33 C34 121.6(8) .
C32 C33 H33 119.2 .
C34 C33 H33 119.2 .
C35 C34 C33 120.0(8) .
C35 C34 H34 120.0 .
C33 C34 H34 120.0 .
C34 C35 C36 120.0(8) .
C34 C35 H35 120.0 .
C36 C35 H35 120.0 .
C37 C36 C35 119.6(9) .
C37 C36 H36 120.2 .
C35 C36 H36 120.2 .
C36 C37 C32 121.6(8) .
C36 C37 H37 119.2 .
C32 C37 H37 119.2 .
N6 C38 C39 110.1(6) .
N6 C38 H38 124.9 .
C39 C38 H38 124.9 .
C38 C39 C40 105.7(6) .
C38 C39 H39 127.1 .
C40 C39 H39 127.1 .
N5 C40 C39 109.0(6) .
N5 C40 C41 125.0(5) .
C39 C40 C41 126.0(6) .
C42 C41 C46 119.1(6) .
C42 C41 C40 121.4(6) .
C46 C41 C40 119.3(6) .
C41 C42 C43 119.3(7) .
C41 C42 H42 120.4 .
C43 C42 H42 120.4 .
C44 C43 C42 122.5(8) .
C44 C43 H43 118.7 .
C42 C43 H43 118.7 .
C43 C44 C45 118.8(7) .
C43 C44 H44 120.6 .
C45 C44 H44 120.6 .
C46 C45 C44 119.4(7) .
C46 C45 H45 120.3 .
C44 C45 H45 120.3 .
C45 C46 C41 120.8(7) .
C45 C46 H46 119.6 .
C41 C46 H46 119.6 .
C50 O1 C47 107.3(5) .
C50 O1 Nd1 121.0(4) .
C47 O1 Nd1 131.7(3) .
O1 C47 C48 107.4(6) .
O1 C47 C48A 104.8(6) .
O1 C47 H47D 110.8 .
C48A C47 H47D 110.8 .
O1 C47 H47C 110.8 .
C48A C47 H47C 110.8 .
H47D C47 H47C 108.9 .
O1 C47 H47B 111.2 .
C48 C47 H47B 123.6 .
O1 C47 H47A 109.6 .
C48 C47 H47A 94.9 .
H47B C47 H47A 108.7 .
C47 C48 C49 100.6(8) .
C47 C48 H48B 111.7 .
C49 C48 H48B 111.7 .
C47 C48 H48A 111.7 .
C49 C48 H48A 111.7 .
H48B C48 H48A 109.4 .
C50 C49 C48 98.0(8) .
C50 C49 H49A 112.2 .
C48 C49 H49A 112.2 .
C50 C49 H49B 112.2 .
C48 C49 H49B 112.2 .
H49A C49 H49B 109.8 .
O1 C50 C49A 107.2(6) .
O1 C50 C49 104.2(7) .
O1 C50 H50C 110.3 .
C49A C50 H50C 110.3 .
O1 C50 H50D 110.3 .
C49A C50 H50D 110.3 .
C49 C50 H50D 136.1 .
H50C C50 H50D 108.5 .
O1 C50 H50A 110.4 .
C49 C50 H50A 104.5 .
O1 C50 H50B 111.2 .
C49 C50 H50B 117.5 .
H50A C50 H50B 108.7 .
C50 C49A C48A 100.3(7) .
C50 C49A H49C 111.7 .
C48A C49A H49C 111.7 .
C50 C49A H49D 111.7 .
C48A C49A H49D 111.7 .
H49C C49A H49D 109.5 .
C47 C48A C49A 98.2(8) .
C49A C48A H47A 129.4 .
C47 C48A H48D 112.1 .
C49A C48A H48D 112.1 .
H47A C48A H48D 108.6 .
C47 C48A H48C 112.1 .
C49A C48A H48C 112.1 .
H48D C48A H48C 109.8 .
N2 B1 N4 112.4(5) .
N2 B1 N6 108.4(5) .
N4 B1 N6 112.0(6) .
N2 B1 H1 106(3) .
N4 B1 H1 109(3) .
N6 B1 H1 109(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1S C4S 1.417(6) .
O1S C1S 1.419(6) .
C1S C2S 1.483(6) .
C1S H1SB 0.9700 .
C1S H1SA 0.9700 .
C2S C3S 1.495(6) .
C2S H2SA 0.9700 .
C2S H2SB 0.9700 .
C3S C4S 1.476(6) .
C3S H3SB 0.9700 .
C3S H3SA 0.9700 .
C4S H4SB 0.9700 .
C4S H4SA 0.9700 .
Nd1 O1 2.460(4) .
Nd1 N3 2.497(5) .
Nd1 N5 2.707(5) .
Nd1 N1 2.714(5) .
Nd1 P1 2.7808(16) .
Nd1 P1 2.7911(15) 2_776
P1 C1 1.841(6) .
P1 Nd1 2.7910(15) 2_776
N1 C22 1.350(7) .
N1 N2 1.386(6) .
N2 C20 1.330(8) .
N2 B1 1.530(9) .
N3 C29 1.319(8) .
N3 N4 1.354(6) .
N4 C31 1.346(7) .
N4 B1 1.533(9) .
N5 C40 1.352(7) .
N5 N6 1.366(6) .
N6 C38 1.331(8) .
N6 B1 1.539(9) .
C1 C6 1.409(8) .
C1 C2 1.419(8) .
C2 C3 1.392(8) .
C2 C7 1.534(9) .
C3 C4 1.373(10) .
C3 H3 0.9300 .
C4 C5 1.362(10) .
C4 H4 0.9300 .
C5 C6 1.375(8) .
C5 H5 0.9300 .
C6 C10 1.527(8) .
C7 C9 1.506(9) .
C7 C8 1.524(9) .
C7 H7 0.9800 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C8 H8A 0.9600 .
C9 H9B 0.9600 .
C9 H9A 0.9600 .
C9 H9C 0.9600 .
C10 C12 1.492(10) .
C10 C11 1.535(10) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12C 0.9600 .
C12 H12B 0.9600 .
C20 C21 1.339(10) .
C20 H20 0.9300 .
C21 C22 1.388(9) .
C21 H21 0.9300 .
C22 C23 1.467(9) .
C23 C24 1.365(10) .
C23 C28 1.382(9) .
C24 C25 1.377(11) .
C24 H24 0.9300 .
C25 C26 1.356(13) .
C25 H25 0.9300 .
C26 C27 1.349(13) .
C26 H26 0.9300 .
C27 C28 1.386(11) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.392(9) .
C29 H29 0.9300 .
C30 C31 1.364(9) .
C30 H30 0.9300 .
C31 C32 1.454(8) .
C32 C33 1.374(9) .
C32 C37 1.388(10) .
C33 C34 1.375(10) .
C33 H33 0.9300 .
C34 C35 1.360(12) .
C34 H34 0.9300 .
C35 C36 1.371(12) .
C35 H35 0.9300 .
C36 C37 1.370(10) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.337(9) .
C38 H38 0.9300 .
C39 C40 1.390(8) .
C39 H39 0.9300 .
C40 C41 1.477(9) .
C41 C42 1.372(9) .
C41 C46 1.382(9) .
C42 C43 1.373(9) .
C42 H42 0.9300 .
C43 C44 1.343(10) .
C43 H43 0.9300 .
C44 C45 1.392(11) .
C44 H44 0.9300 .
C45 C46 1.376(10) .
C45 H45 0.9300 .
C46 H46 0.9300 .
O1 C50 1.432(7) .
O1 C47 1.435(6) .
C47 C48 1.488(10) .
C47 C48A 1.495(10) .
C47 H47D 0.9700 .
C47 H47C 0.9700 .
C47 H47B 0.9598 .
C47 H47A 0.9601 .
C48 C49 1.554(15) .
C48 H48B 0.9700 .
C48 H48A 0.9700 .
C49 C50 1.501(10) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C49A 1.495(10) .
C50 H50C 0.9700 .
C50 H50D 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9598 .
C49A C48A 1.551(15) .
C49A H49C 0.9700 .
C49A H49D 0.9700 .
C48A H48D 0.9700 .
C48A H48C 0.9700 .
B1 H1 1.09(6) .
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_4
C4S O1S C1S C2S -25(3) . .
O1S C1S C2S C3S 31(2) . .
C1S C2S C3S C4S -25(3) . .
C1S O1S C4S C3S 9(3) . .
C2S C3S C4S O1S 11(3) . .
O1 Nd1 P1 C1 -66.8(3) . .
N3 Nd1 P1 C1 91.7(3) . .
N5 Nd1 P1 C1 19.7(3) . .
P1 Nd1 P1 C1 -168.8(3) 2_776 .
O1 Nd1 P1 Nd1 101.97(11) . 2_776
N3 Nd1 P1 Nd1 -99.48(12) . 2_776
N5 Nd1 P1 Nd1 -171.52(10) . 2_776
P1 Nd1 P1 Nd1 0.0 2_776 2_776
O1 Nd1 N1 C22 -42.0(6) . .
N3 Nd1 N1 C22 158.6(6) . .
N5 Nd1 N1 C22 -126.4(6) . .
P1 Nd1 N1 C22 61.4(6) 2_776 .
O1 Nd1 N1 N2 132.1(4) . .
N3 Nd1 N1 N2 -27.2(4) . .
N5 Nd1 N1 N2 47.8(4) . .
P1 Nd1 N1 N2 -124.4(4) 2_776 .
C22 N1 N2 C20 -0.8(7) . .
Nd1 N1 N2 C20 -176.7(5) . .
C22 N1 N2 B1 169.3(6) . .
Nd1 N1 N2 B1 -6.6(7) . .
O1 Nd1 N3 C29 165.2(5) . .
N5 Nd1 N3 C29 138.4(6) . .
N1 Nd1 N3 C29 -148.8(6) . .
P1 Nd1 N3 C29 31.3(6) . .
P1 Nd1 N3 C29 -45.7(6) 2_776 .
O1 Nd1 N3 N4 -24.5(7) . .
N5 Nd1 N3 N4 -51.3(4) . .
N1 Nd1 N3 N4 21.5(4) . .
P1 Nd1 N3 N4 -158.4(4) . .
P1 Nd1 N3 N4 124.5(4) 2_776 .
C29 N3 N4 C31 1.4(7) . .
Nd1 N3 N4 C31 -170.5(4) . .
C29 N3 N4 B1 -168.5(6) . .
Nd1 N3 N4 B1 19.6(7) . .
O1 Nd1 N5 C40 48.5(6) . .
N3 Nd1 N5 C40 -144.3(6) . .
N1 Nd1 N5 C40 132.4(6) . .
P1 Nd1 N5 C40 -57.0(6) . .
O1 Nd1 N5 N6 -132.9(4) . .
N3 Nd1 N5 N6 34.3(4) . .
N1 Nd1 N5 N6 -49.0(4) . .
P1 Nd1 N5 N6 121.6(4) . .
C40 N5 N6 C38 0.0(7) . .
Nd1 N5 N6 C38 -179.0(4) . .
C40 N5 N6 B1 -171.9(6) . .
Nd1 N5 N6 B1 9.1(7) . .
Nd1 P1 C1 C6 123.9(4) . .
Nd1 P1 C1 C6 -42.3(6) 2_776 .
Nd1 P1 C1 C2 -57.2(5) . .
Nd1 P1 C1 C2 136.7(4) 2_776 .
C6 C1 C2 C3 -0.7(9) . .
P1 C1 C2 C3 -179.7(5) . .
C6 C1 C2 C7 179.8(5) . .
P1 C1 C2 C7 0.8(8) . .
C1 C2 C3 C4 0.1(11) . .
C7 C2 C3 C4 179.6(7) . .
C2 C3 C4 C5 0.6(12) . .
C3 C4 C5 C6 -0.7(12) . .
C4 C5 C6 C1 0.2(11) . .
C4 C5 C6 C10 -176.1(7) . .
C2 C1 C6 C5 0.5(9) . .
P1 C1 C6 C5 179.5(5) . .
C2 C1 C6 C10 176.6(6) . .
P1 C1 C6 C10 -4.4(8) . .
C3 C2 C7 C9 -36.5(9) . .
C1 C2 C7 C9 143.0(6) . .
C3 C2 C7 C8 89.8(7) . .
C1 C2 C7 C8 -90.7(7) . .
C5 C6 C10 C12 87.6(8) . .
C1 C6 C10 C12 -88.6(7) . .
C5 C6 C10 C11 -40.8(9) . .
C1 C6 C10 C11 143.0(6) . .
N1 N2 C20 C21 -0.5(9) . .
B1 N2 C20 C21 -170.5(7) . .
N2 C20 C21 C22 1.5(10) . .
N2 N1 C22 C21 1.7(8) . .
Nd1 N1 C22 C21 176.2(5) . .
N2 N1 C22 C23 179.1(6) . .
Nd1 N1 C22 C23 -6.4(10) . .
C20 C21 C22 N1 -2.0(10) . .
C20 C21 C22 C23 -179.3(8) . .
N1 C22 C23 C24 -43.4(11) . .
C21 C22 C23 C24 133.5(9) . .
N1 C22 C23 C28 142.6(7) . .
C21 C22 C23 C28 -40.4(11) . .
C28 C23 C24 C25 0.3(12) . .
C22 C23 C24 C25 -173.6(8) . .
C23 C24 C25 C26 -1.3(16) . .
C24 C25 C26 C27 1.6(17) . .
C25 C26 C27 C28 -1.0(16) . .
C24 C23 C28 C27 0.3(11) . .
C22 C23 C28 C27 174.6(7) . .
C26 C27 C28 C23 0.0(13) . .
N4 N3 C29 C30 -1.3(8) . .
Nd1 N3 C29 C30 170.7(4) . .
N3 C29 C30 C31 0.6(8) . .
N3 N4 C31 C30 -1.1(7) . .
B1 N4 C31 C30 167.4(6) . .
N3 N4 C31 C32 175.9(6) . .
B1 N4 C31 C32 -15.7(10) . .
C29 C30 C31 N4 0.3(8) . .
C29 C30 C31 C32 -176.6(6) . .
N4 C31 C32 C33 140.1(7) . .
C30 C31 C32 C33 -43.6(10) . .
N4 C31 C32 C37 -43.5(10) . .
C30 C31 C32 C37 132.8(8) . .
C37 C32 C33 C34 2.4(10) . .
C31 C32 C33 C34 179.0(7) . .
C32 C33 C34 C35 -0.9(12) . .
C33 C34 C35 C36 -1.7(13) . .
C34 C35 C36 C37 2.6(13) . .
C35 C36 C37 C32 -1.1(13) . .
C33 C32 C37 C36 -1.4(11) . .
C31 C32 C37 C36 -177.9(7) . .
N5 N6 C38 C39 -0.9(8) . .
B1 N6 C38 C39 171.2(6) . .
N6 C38 C39 C40 1.3(8) . .
N6 N5 C40 C39 0.8(7) . .
Nd1 N5 C40 C39 179.5(4) . .
N6 N5 C40 C41 -179.8(6) . .
Nd1 N5 C40 C41 -1.1(9) . .
C38 C39 C40 N5 -1.3(8) . .
C38 C39 C40 C41 179.3(6) . .
N5 C40 C41 C42 35.2(10) . .
C39 C40 C41 C42 -145.5(7) . .
N5 C40 C41 C46 -148.1(6) . .
C39 C40 C41 C46 31.2(10) . .
C46 C41 C42 C43 -2.0(10) . .
C40 C41 C42 C43 174.8(6) . .
C41 C42 C43 C44 2.5(12) . .
C42 C43 C44 C45 -1.9(13) . .
C43 C44 C45 C46 0.8(13) . .
C44 C45 C46 C41 -0.3(13) . .
C42 C41 C46 C45 0.9(11) . .
C40 C41 C46 C45 -175.9(7) . .
N3 Nd1 O1 C50 -172.9(6) . .
N5 Nd1 O1 C50 -147.2(6) . .
N1 Nd1 O1 C50 141.7(6) . .
P1 Nd1 O1 C50 -41.8(6) . .
P1 Nd1 O1 C50 38.7(6) 2_776 .
N3 Nd1 O1 C47 6.0(7) . .
N5 Nd1 O1 C47 31.7(5) . .
N1 Nd1 O1 C47 -39.4(5) . .
P1 Nd1 O1 C47 137.1(5) . .
P1 Nd1 O1 C47 -142.4(5) 2_776 .
C50 O1 C47 C48 0.1(13) . .
Nd1 O1 C47 C48 -178.9(11) . .
C50 O1 C47 C48A 26.9(10) . .
Nd1 O1 C47 C48A -152.1(7) . .
O1 C47 C48 C49 27.8(17) . .
C48A C47 C48 C49 -60.4(13) . .
C47 C48 C49 C50 -43.4(17) . .
C47 O1 C50 C49A 2.8(12) . .
Nd1 O1 C50 C49A -178.1(9) . .
C47 O1 C50 C49 -29.4(10) . .
Nd1 O1 C50 C49 149.7(8) . .
C48 C49 C50 O1 45.0(14) . .
C48 C49 C50 C49A -55.0(11) . .
O1 C50 C49A C48A -29.7(15) . .
C49 C50 C49A C48A 59.3(11) . .
O1 C47 C48A C49A -43.9(13) . .
C48 C47 C48A C49A 55.5(13) . .
C50 C49A C48A C47 43.7(15) . .
C20 N2 B1 N4 -127.1(7) . .
N1 N2 B1 N4 64.4(8) . .
C20 N2 B1 N6 108.5(7) . .
N1 N2 B1 N6 -60.0(7) . .
C31 N4 B1 N2 119.6(6) . .
N3 N4 B1 N2 -72.7(7) . .
C31 N4 B1 N6 -118.0(6) . .
N3 N4 B1 N6 49.6(7) . .
C38 N6 B1 N2 -112.0(7) . .
N5 N6 B1 N2 58.8(8) . .
C38 N6 B1 N4 123.5(6) . .
N5 N6 B1 N4 -65.8(7) . .
