#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:07:31 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703277.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_7703277
loop_
_publ_author_name
'Urbanovský, Peter'
'Kotek, Jan'
'Císařová, Ivana'
'Hermann, Petr'
_publ_section_title
;
 The solid-state structures and ligand cavity evaluation of
 lanthanide(iii) complexes of a DOTA analogue with a
 (dibenzylamino)methylphosphinate pendant arm.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1555
_journal_page_last               1569
_journal_paper_doi               10.1039/c9dt04056k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H44 N5 Nd O8 P, 3(H2 O)'
_chemical_formula_sum            'C30 H47 N5 Nd O11 P'
_chemical_formula_weight         828.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                112.071(2)
_cell_angle_beta                 92.429(2)
_cell_angle_gamma                109.292(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5893(5)
_cell_length_b                   12.4277(6)
_cell_length_c                   14.6008(8)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.1533
_cell_measurement_theta_min      2.2324
_cell_volume                     1649.94(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service v6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.232
_diffrn_source                   'I\mS micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       bar
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0433
_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)+(0.0147P)²+5.0899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6521
_reflns_number_total             7581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04056k2.cif
_cod_data_source_block           nd_dbamh
_cod_depositor_comments
'Adding full bibliography for 7703270--7703283.cif.'
_cod_database_code               7703277
_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.
;
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.948
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
Nd1 Nd 0.42573(2) 0.93978(2) 0.66449(2) 0.01026(6) Uani 1 1 d . . . . .
N1 N 0.1773(4) 0.7393(3) 0.5965(3) 0.0135(7) Uani 1 1 d . . . . .
C2 C 0.1613(4) 0.6685(4) 0.6603(3) 0.0157(9) Uani 1 1 d . . . . .
H21 H 0.2226 0.6212 0.6460 0.019 Uiso 1 1 calc R U . . .
H22 H 0.0665 0.6071 0.6421 0.019 Uiso 1 1 calc R U . . .
C3 C 0.1928(4) 0.7513(4) 0.7711(3) 0.0160(9) Uani 1 1 d . . . . .
H31 H 0.1261 0.7927 0.7867 0.019 Uiso 1 1 calc R U . . .
H32 H 0.1829 0.6991 0.8096 0.019 Uiso 1 1 calc R U . . .
N4 N 0.3326(3) 0.8482(3) 0.8036(3) 0.0138(8) Uani 1 1 d . . . . .
C5 C 0.3403(4) 0.9506(4) 0.8999(3) 0.0154(9) Uani 1 1 d . . . . .
H51 H 0.4368 0.9969 0.9347 0.018 Uiso 1 1 calc R U . . .
H52 H 0.2895 0.9142 0.9433 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2833(4) 1.0406(4) 0.8864(3) 0.0163(9) Uani 1 1 d . . . . .
H61 H 0.1857 0.9955 0.8544 0.020 Uiso 1 1 calc R U . . .
H62 H 0.2900 1.1064 0.9532 0.020 Uiso 1 1 calc R U . . .
N7 N 0.3573(4) 1.0999(3) 0.8234(3) 0.0141(8) Uani 1 1 d . . . . .
C8 C 0.2782(4) 1.1616(4) 0.7899(3) 0.0166(9) Uani 1 1 d . . . . .
H81 H 0.3398 1.2240 0.7690 0.020 Uiso 1 1 calc R U . . .
H82 H 0.2420 1.2069 0.8472 0.020 Uiso 1 1 calc R U . . .
C9 C 0.1611(4) 1.0697(4) 0.7034(3) 0.0162(9) Uani 1 1 d . . . . .
H91 H 0.0940 1.0133 0.7265 0.019 Uiso 1 1 calc R U . . .
H92 H 0.1151 1.1162 0.6818 0.019 Uiso 1 1 calc R U . . .
N10 N 0.2068(3) 0.9936(3) 0.6162(3) 0.0131(7) Uani 1 1 d . . . . .
C11 C 0.0878(4) 0.8781(4) 0.5519(3) 0.0168(9) Uani 1 1 d . . . . .
H111 H 0.1056 0.8444 0.4828 0.020 Uiso 1 1 calc R U . . .
H112 H 0.0061 0.8995 0.5483 0.020 Uiso 1 1 calc R U . . .
C12 C 0.0601(4) 0.7788(4) 0.5927(3) 0.0181(10) Uani 1 1 d . . . . .
H121 H 0.0404 0.8120 0.6613 0.022 Uiso 1 1 calc R U . . .
H122 H -0.0215 0.7051 0.5495 0.022 Uiso 1 1 calc R U . . .
C20 C 0.1793(4) 0.6558(4) 0.4938(3) 0.0176(9) Uani 1 1 d . . . . .
H201 H 0.1726 0.6954 0.4472 0.021 Uiso 1 1 calc R U . . .
H202 H 0.0995 0.5761 0.4710 0.021 Uiso 1 1 calc R U . . .
P1 P 0.33677(11) 0.62337(11) 0.49023(8) 0.0144(2) Uani 1 1 d . . . . .
O11 O 0.4386(3) 0.7341(3) 0.5785(2) 0.0145(6) Uani 1 1 d . . . . .
O12 O 0.3114(3) 0.4945(3) 0.4816(2) 0.0221(7) Uani 1 1 d . . . . .
C21 C 0.3954(4) 0.6411(4) 0.3789(3) 0.0163(9) Uani 1 1 d . . . . .
H211 H 0.3766 0.7119 0.3739 0.020 Uiso 1 1 calc R U . . .
H212 H 0.4955 0.6652 0.3901 0.020 Uiso 1 1 calc R U . . .
N22 N 0.3353(3) 0.5294(3) 0.2782(3) 0.0166(7) Uani 1 1 d . . . . .
H221 H 0.3468 0.5629 0.2253 0.020 Uiso 1 1 calc R U . . .
C30 C 0.4129(5) 0.4428(4) 0.2587(3) 0.0192(10) Uani 1 1 d . . . . .
H301 H 0.4264 0.4269 0.3192 0.023 Uiso 1 1 calc R U . . .
H302 H 0.3579 0.3616 0.2024 0.023 Uiso 1 1 calc R U . . .
C31 C 0.5499(4) 0.4958(4) 0.2330(3) 0.0157(8) Uani 1 1 d . . . . .
C32 C 0.6693(5) 0.5549(4) 0.3051(3) 0.0213(10) Uani 1 1 d . . . . .
H321 H 0.6651 0.5654 0.3727 0.026 Uiso 1 1 calc R U . . .
C33 C 0.7946(5) 0.5983(5) 0.2786(4) 0.0257(10) Uani 1 1 d . . . . .
H331 H 0.8757 0.6395 0.3282 0.031 Uiso 1 1 calc R U . . .
C34 C 0.8013(5) 0.5819(4) 0.1806(4) 0.0263(11) Uani 1 1 d . . . . .
H341 H 0.8872 0.6113 0.1627 0.032 Uiso 1 1 calc R U . . .
C35 C 0.6837(5) 0.5227(4) 0.1082(4) 0.0222(11) Uani 1 1 d . . . . .
H351 H 0.6887 0.5102 0.0404 0.027 Uiso 1 1 calc R U . . .
C36 C 0.5582(4) 0.4817(4) 0.1351(3) 0.0181(9) Uani 1 1 d . . . . .
H361 H 0.4772 0.4435 0.0857 0.022 Uiso 1 1 calc R U . . .
C40 C 0.1840(4) 0.4599(4) 0.2661(3) 0.0229(10) Uani 1 1 d . . . . .
H401 H 0.1710 0.4060 0.3033 0.027 Uiso 1 1 calc R U . . .
H402 H 0.1418 0.5217 0.2975 0.027 Uiso 1 1 calc R U . . .
C41 C 0.1100(4) 0.3793(4) 0.1583(4) 0.0227(11) Uani 1 1 d . . . . .
C42 C 0.0947(5) 0.2548(5) 0.1106(4) 0.0363(13) Uani 1 1 d . . . . .
H421 H 0.1389 0.2197 0.1430 0.044 Uiso 1 1 calc R U . . .
C43 C 0.0133(6) 0.1809(6) 0.0142(5) 0.0490(19) Uani 1 1 d . . . . .
H431 H 0.0043 0.0960 -0.0191 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0533(6) 0.2297(7) -0.0328(4) 0.0501(17) Uani 1 1 d . . . . .
H441 H -0.1101 0.1784 -0.0973 0.060 Uiso 1 1 calc R U . . .
C45 C -0.0369(6) 0.3531(6) 0.0145(5) 0.0471(17) Uani 1 1 d . . . . .
H451 H -0.0820 0.3878 -0.0175 0.056 Uiso 1 1 calc R U . . .
C46 C 0.0455(5) 0.4277(5) 0.1091(4) 0.0323(12) Uani 1 1 d . . . . .
H461 H 0.0576 0.5136 0.1404 0.039 Uiso 1 1 calc R U . . .
C50 C 0.4329(4) 0.7946(4) 0.8182(3) 0.0173(9) Uani 1 1 d . . . . .
H501 H 0.4132 0.7138 0.7600 0.021 Uiso 1 1 calc R U . . .
H502 H 0.4238 0.7778 0.8793 0.021 Uiso 1 1 calc R U . . .
C51 C 0.5792(5) 0.8820(4) 0.8293(3) 0.0173(9) Uani 1 1 d . . . . .
O51 O 0.5929(3) 0.9635(3) 0.7931(2) 0.0174(7) Uani 1 1 d . . . . .
O52 O 0.6726(3) 0.8662(3) 0.8687(2) 0.0217(7) Uani 1 1 d . . . . .
C60 C 0.4907(4) 1.1978(4) 0.8833(3) 0.0176(9) Uani 1 1 d . . . . .
H601 H 0.5409 1.1625 0.9152 0.021 Uiso 1 1 calc R U . . .
H602 H 0.4764 1.2677 0.9371 0.021 Uiso 1 1 calc R U . . .
C61 C 0.5724(4) 1.2451(4) 0.8145(3) 0.0149(9) Uani 1 1 d . . . . .
O61 O 0.5586(3) 1.1660(3) 0.7256(2) 0.0174(6) Uani 1 1 d . . . . .
O62 O 0.6468(3) 1.3585(3) 0.8488(2) 0.0221(7) Uani 1 1 d . . . . .
C70 C 0.2611(4) 1.0635(4) 0.5552(3) 0.0163(8) Uani 1 1 d . . . . .
H701 H 0.3231 1.1497 0.6001 0.020 Uiso 1 1 calc R U . . .
H702 H 0.1849 1.0690 0.5178 0.020 Uiso 1 1 calc R U . . .
C71 C 0.3382(4) 0.9999(4) 0.4808(3) 0.0138(9) Uani 1 1 d . . . . .
O71 O 0.3667(3) 0.9144(3) 0.4932(2) 0.0130(6) Uani 1 1 d . . . . .
O72 O 0.3694(3) 1.0378(3) 0.4135(2) 0.0155(6) Uani 1 1 d . . . . .
O1W O 0.2699(3) 0.2453(3) 0.4273(2) 0.0270(8) Uani 1 1 d . . . . .
H11W H 0.2838 0.3141 0.4324 0.032 Uiso 1 1 d R U . . .
H12W H 0.3389 0.2196 0.4122 0.032 Uiso 1 1 d R U . . .
O2WA O 0.1116(8) 0.0811(11) 0.2342(7) 0.053(3) Uani 0.600(13) 1 d . . P A 1
O2WB O 0.1318(14) 0.0293(18) 0.2525(11) 0.053(3) Uani 0.400(13) 1 d . . P A 2
O3WA O 0.1357(6) -0.2025(7) 0.2806(5) 0.0284(16) Uani 0.55 1 d . U P B 3
O3WB O 0.1448(16) -0.2618(15) 0.2858(12) 0.043(4) Uiso 0.3 1 d . . P C 4
O3WC O 0.122(2) -0.079(2) 0.2968(15) 0.023(4) Uiso 0.15 1 d . . P D 5
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'
Nd Nd -0.1943 3.0179 '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'
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
O51 Nd1 O71 147.96(10) . .
O51 Nd1 O11 83.71(10) . .
O71 Nd1 O11 82.47(10) . .
O51 Nd1 O61 80.71(10) . .
O71 Nd1 O61 93.34(10) . .
O11 Nd1 O61 142.91(10) . .
O51 Nd1 O72 77.76(10) . 2_676
O71 Nd1 O72 70.42(9) . 2_676
O11 Nd1 O72 70.75(10) . 2_676
O61 Nd1 O72 73.14(10) . 2_676
O51 Nd1 N7 83.07(10) . .
O71 Nd1 N7 121.91(10) . .
O11 Nd1 N7 148.27(10) . .
O61 Nd1 N7 62.02(10) . .
O72 Nd1 N7 133.42(10) 2_676 .
O51 Nd1 N10 147.74(10) . .
O71 Nd1 N10 61.55(10) . .
O11 Nd1 N10 122.52(10) . .
O61 Nd1 N10 85.92(10) . .
O72 Nd1 N10 125.94(10) 2_676 .
N7 Nd1 N10 64.76(11) . .
O51 Nd1 N4 62.82(10) . .
O71 Nd1 N4 142.91(10) . .
O11 Nd1 N4 83.21(10) . .
O61 Nd1 N4 117.97(10) . .
O72 Nd1 N4 134.79(10) 2_676 .
N7 Nd1 N4 65.09(10) . .
N10 Nd1 N4 99.16(10) . .
O51 Nd1 N1 120.76(10) . .
O71 Nd1 N1 78.35(10) . .
O11 Nd1 N1 64.81(10) . .
O61 Nd1 N1 150.39(10) . .
O72 Nd1 N1 128.11(10) 2_676 .
N7 Nd1 N1 98.18(10) . .
N10 Nd1 N1 65.04(11) . .
N4 Nd1 N1 64.60(10) . .
C20 N1 C12 108.8(3) . .
C20 N1 C2 108.2(3) . .
C12 N1 C2 109.8(3) . .
C20 N1 Nd1 106.8(2) . .
C12 N1 Nd1 112.5(2) . .
C2 N1 Nd1 110.6(2) . .
N1 C2 C3 113.0(3) . .
N1 C2 H21 109.0 . .
C3 C2 H21 109.0 . .
N1 C2 H22 109.0 . .
C3 C2 H22 109.0 . .
H21 C2 H22 107.8 . .
N4 C3 C2 112.1(3) . .
N4 C3 H31 109.2 . .
C2 C3 H31 109.2 . .
N4 C3 H32 109.2 . .
C2 C3 H32 109.2 . .
H31 C3 H32 107.9 . .
C50 N4 C5 108.9(3) . .
C50 N4 C3 110.4(3) . .
C5 N4 C3 109.0(3) . .
C50 N4 Nd1 102.0(2) . .
C5 N4 Nd1 111.0(2) . .
C3 N4 Nd1 115.3(3) . .
N4 C5 C6 112.8(3) . .
N4 C5 H51 109.0 . .
C6 C5 H51 109.0 . .
N4 C5 H52 109.0 . .
C6 C5 H52 109.0 . .
H51 C5 H52 107.8 . .
N7 C6 C5 111.5(3) . .
N7 C6 H61 109.3 . .
C5 C6 H61 109.3 . .
N7 C6 H62 109.3 . .
C5 C6 H62 109.3 . .
H61 C6 H62 108.0 . .
C6 N7 C60 109.8(3) . .
C6 N7 C8 109.9(3) . .
C60 N7 C8 107.7(3) . .
C6 N7 Nd1 113.8(2) . .
C60 N7 Nd1 103.7(2) . .
C8 N7 Nd1 111.6(2) . .
N7 C8 C9 112.6(3) . .
N7 C8 H81 109.1 . .
C9 C8 H81 109.1 . .
N7 C8 H82 109.1 . .
C9 C8 H82 109.1 . .
H81 C8 H82 107.8 . .
N10 C9 C8 112.2(3) . .
N10 C9 H91 109.2 . .
C8 C9 H91 109.2 . .
N10 C9 H92 109.2 . .
C8 C9 H92 109.2 . .
H91 C9 H92 107.9 . .
C70 N10 C9 110.9(3) . .
C70 N10 C11 108.5(3) . .
C9 N10 C11 108.7(3) . .
C70 N10 Nd1 101.4(2) . .
C9 N10 Nd1 115.1(2) . .
C11 N10 Nd1 111.9(2) . .
N10 C11 C12 111.7(3) . .
N10 C11 H111 109.3 . .
C12 C11 H111 109.3 . .
N10 C11 H112 109.3 . .
C12 C11 H112 109.3 . .
H111 C11 H112 107.9 . .
N1 C12 C11 111.9(3) . .
N1 C12 H121 109.2 . .
C11 C12 H121 109.2 . .
N1 C12 H122 109.2 . .
C11 C12 H122 109.2 . .
H121 C12 H122 107.9 . .
N1 C20 P1 110.8(3) . .
N1 C20 H201 109.5 . .
P1 C20 H201 109.5 . .
N1 C20 H202 109.5 . .
P1 C20 H202 109.5 . .
H201 C20 H202 108.1 . .
O12 P1 O11 119.31(19) . .
O12 P1 C21 110.47(19) . .
O11 P1 C21 104.87(18) . .
O12 P1 C20 111.6(2) . .
O11 P1 C20 104.51(18) . .
C21 P1 C20 104.9(2) . .
P1 O11 Nd1 126.61(16) . .
N22 C21 P1 117.7(3) . .
N22 C21 H211 107.9 . .
P1 C21 H211 107.9 . .
N22 C21 H212 107.9 . .
P1 C21 H212 107.9 . .
H211 C21 H212 107.2 . .
C30 N22 C40 111.7(3) . .
C30 N22 C21 111.6(3) . .
C40 N22 C21 112.7(3) . .
C30 N22 H221 106.8 . .
C40 N22 H221 106.8 . .
C21 N22 H221 106.8 . .
C31 C30 N22 112.5(3) . .
C31 C30 H301 109.1 . .
N22 C30 H301 109.1 . .
C31 C30 H302 109.1 . .
N22 C30 H302 109.1 . .
H301 C30 H302 107.8 . .
C36 C31 C32 119.0(4) . .
C36 C31 C30 119.6(4) . .
C32 C31 C30 121.4(4) . .
C33 C32 C31 120.2(4) . .
C33 C32 H321 119.9 . .
C31 C32 H321 119.9 . .
C34 C33 C32 120.1(4) . .
C34 C33 H331 119.9 . .
C32 C33 H331 119.9 . .
C33 C34 C35 120.3(4) . .
C33 C34 H341 119.9 . .
C35 C34 H341 119.9 . .
C34 C35 C36 119.7(4) . .
C34 C35 H351 120.2 . .
C36 C35 H351 120.2 . .
C31 C36 C35 120.7(4) . .
C31 C36 H361 119.6 . .
C35 C36 H361 119.6 . .
C41 C40 N22 114.6(3) . .
C41 C40 H401 108.6 . .
N22 C40 H401 108.6 . .
C41 C40 H402 108.6 . .
N22 C40 H402 108.6 . .
H401 C40 H402 107.6 . .
C46 C41 C42 118.9(5) . .
C46 C41 C40 119.0(4) . .
C42 C41 C40 121.9(5) . .
C41 C42 C43 119.5(6) . .
C41 C42 H421 120.3 . .
C43 C42 H421 120.3 . .
C44 C43 C42 121.0(6) . .
C44 C43 H431 119.5 . .
C42 C43 H431 119.5 . .
C45 C44 C43 119.2(6) . .
C45 C44 H441 120.4 . .
C43 C44 H441 120.4 . .
C44 C45 C46 120.4(6) . .
C44 C45 H451 119.8 . .
C46 C45 H451 119.8 . .
C41 C46 C45 121.1(5) . .
C41 C46 H461 119.4 . .
C45 C46 H461 119.4 . .
N4 C50 C51 112.1(4) . .
N4 C50 H501 109.2 . .
C51 C50 H501 109.2 . .
N4 C50 H502 109.2 . .
C51 C50 H502 109.2 . .
H501 C50 H502 107.9 . .
O52 C51 O51 125.8(4) . .
O52 C51 C50 118.2(4) . .
O51 C51 C50 115.9(4) . .
C51 O51 Nd1 123.2(3) . .
N7 C60 C61 109.0(3) . .
N7 C60 H601 109.9 . .
C61 C60 H601 109.9 . .
N7 C60 H602 109.9 . .
C61 C60 H602 109.9 . .
H601 C60 H602 108.3 . .
O62 C61 O61 125.0(4) . .
O62 C61 C60 118.1(4) . .
O61 C61 C60 116.9(4) . .
C61 O61 Nd1 124.1(3) . .
N10 C70 C71 111.2(4) . .
N10 C70 H701 109.4 . .
C71 C70 H701 109.4 . .
N10 C70 H702 109.4 . .
C71 C70 H702 109.4 . .
H701 C70 H702 108.0 . .
O72 C71 O71 125.6(4) . .
O72 C71 C70 117.2(4) . .
O71 C71 C70 117.2(4) . .
C71 O71 Nd1 117.8(3) . .
C71 O72 Nd1 130.4(3) . 2_676
H11W O1W H12W 114.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O51 2.388(3) .
Nd1 O71 2.427(3) .
Nd1 O11 2.442(3) .
Nd1 O61 2.465(3) .
Nd1 O72 2.476(3) 2_676
Nd1 N7 2.738(3) .
Nd1 N10 2.749(3) .
Nd1 N4 2.749(4) .
Nd1 N1 2.775(3) .
N1 C20 1.474(5) .
N1 C12 1.484(5) .
N1 C2 1.484(5) .
C2 C3 1.505(6) .
C2 H21 0.9900 .
C2 H22 0.9900 .
C3 N4 1.484(5) .
C3 H31 0.9900 .
C3 H32 0.9900 .
N4 C50 1.474(5) .
N4 C5 1.477(5) .
C5 C6 1.503(6) .
C5 H51 0.9900 .
C5 H52 0.9900 .
C6 N7 1.481(5) .
C6 H61 0.9900 .
C6 H62 0.9900 .
N7 C60 1.483(5) .
N7 C8 1.483(5) .
C8 C9 1.512(6) .
C8 H81 0.9900 .
C8 H82 0.9900 .
C9 N10 1.483(5) .
C9 H91 0.9900 .
C9 H92 0.9900 .
N10 C70 1.475(5) .
N10 C11 1.490(5) .
C11 C12 1.514(6) .
C11 H111 0.9900 .
C11 H112 0.9900 .
C12 H121 0.9900 .
C12 H122 0.9900 .
C20 P1 1.839(4) .
C20 H201 0.9900 .
C20 H202 0.9900 .
P1 O12 1.488(3) .
P1 O11 1.512(3) .
P1 C21 1.828(4) .
C21 N22 1.515(5) .
C21 H211 0.9900 .
C21 H212 0.9900 .
N22 C30 1.512(5) .
N22 C40 1.514(5) .
N22 H221 1.0000 .
C30 C31 1.510(6) .
C30 H301 0.9900 .
C30 H302 0.9900 .
C31 C36 1.384(6) .
C31 C32 1.393(6) .
C32 C33 1.388(6) .
C32 H321 0.9500 .
C33 C34 1.375(7) .
C33 H331 0.9500 .
C34 C35 1.381(7) .
C34 H341 0.9500 .
C35 C36 1.388(6) .
C35 H351 0.9500 .
C36 H361 0.9500 .
C40 C41 1.512(6) .
C40 H401 0.9900 .
C40 H402 0.9900 .
C41 C46 1.379(7) .
C41 C42 1.386(7) .
C42 C43 1.404(8) .
C42 H421 0.9500 .
C43 C44 1.375(10) .
C43 H431 0.9500 .
C44 C45 1.370(9) .
C44 H441 0.9500 .
C45 C46 1.389(8) .
C45 H451 0.9500 .
C46 H461 0.9500 .
C50 C51 1.531(6) .
C50 H501 0.9900 .
C50 H502 0.9900 .
C51 O52 1.229(5) .
C51 O51 1.280(5) .
C60 C61 1.511(6) .
C60 H601 0.9900 .
C60 H602 0.9900 .
C61 O62 1.249(5) .
C61 O61 1.266(5) .
C70 C71 1.525(6) .
C70 H701 0.9900 .
C70 H702 0.9900 .
C71 O72 1.253(5) .
C71 O71 1.266(5) .
O72 Nd1 2.476(3) 2_676
O1W H11W 0.7924 .
O1W H12W 0.8936 .
