#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014050.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_7014050
loop_
_publ_author_name
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Gitlits, Alex'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Reactions of lanthanoid metals with 3,5-diphenylpyrazole at elevated
 temperatures: synthesis and structures of both homoleptic,
 [Ln3(Ph2pz)9] (Ln = La, Nd), [Ln2(Ph2pz)6] (Ln = Er, Lu), and
 heteroleptic, [Ln(Ph2pz)3(Ph2pzH)2] (Ln = La, Nd, Gd, Tb, Er or Yb),
 pyrazolate complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1239
_journal_page_last               1247
_journal_paper_doi               10.1039/b400541d
_journal_year                    2004
_chemical_formula_sum            'C135 H99 N18 Nd3'
_chemical_formula_weight         2406.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.7650(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   19.0940(10)
_cell_length_b                   20.0330(10)
_cell_length_c                   28.573(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     10771.1(11)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_av_sigmaI/netI    .05
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            103792
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pale_blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       plate
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .12
_refine_diff_density_max         2.193
_refine_diff_density_min         -1.221
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_goodness_of_fit_all   1.463
_refine_ls_goodness_of_fit_ref   1.569
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1407
_refine_ls_number_reflns         22183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .06
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .023
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .065
_refine_ls_wR_factor_ref         .062
_reflns_d_resolution_high        .729
_reflns_d_resolution_low         14.04
_reflns_Friedel_coverage         0
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              38
_reflns_limit_l_min              -39
_reflns_number_gt                22183
_reflns_number_total             27157
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b400541d.txt
_cod_data_source_block           ag79b3
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_database_code               7014050
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 .844070(13) .819436(12) .244496(9) .02152(11) Uani ? ? 1.00000 ? ?
Nd2 .987556(13) .712083(12) .190397(9) .02113(11) Uani ? ? 1.00000 ? ?
Nd3 1.150003(12) .596245(12) .238225(9) .02005(11) Uani ? ? 1.00000 ? ?
N11 .7320(2) .8363(2) .26772(15) .0250(19) Uani ? ? 1.00000 ? ?
N12 .7144(2) .8315(2) .21910(15) .0247(19) Uani ? ? 1.00000 ? ?
C13 .6429(2) .8308(2) .20805(18) .025(2) Uani ? ? 1.00000 ? ?
C131 .6039(3) .8230(2) .15911(18) .028(2) Uani ? ? 1.00000 ? ?
C132 .6261(3) .8522(3) .1203(2) .036(3) Uani ? ? 1.00000 ? ?
C133 .5882(3) .8430(3) .0743(2) .042(3) Uani ? ? 1.00000 ? ?
C134 .5260(3) .8058(3) .0679(2) .046(3) Uani ? ? 1.00000 ? ?
C135 .5030(3) .7764(3) .1062(2) .047(3) Uani ? ? 1.00000 ? ?
C136 .5410(3) .7846(3) .1513(2) .039(3) Uani ? ? 1.00000 ? ?
C14 .6136(2) .8367(2) .24924(19) .027(2) Uani ? ? 1.00000 ? ?
C15 .6713(2) .8395(2) .28594(19) .027(2) Uani ? ? 1.00000 ? ?
C151 .6744(3) .8439(3) .3374(2) .034(3) Uani ? ? 1.00000 ? ?
C152 .7376(3) .8601(4) .3677(2) .046(3) Uani ? ? 1.00000 ? ?
C153 .7416(4) .8608(5) .4156(2) .064(4) Uani ? ? 1.00000 ? ?
C154 .6825(4) .8447(5) .4354(2) .066(5) Uani ? ? 1.00000 ? ?
C155 .6186(4) .8299(4) .4069(2) .061(4) Uani ? ? 1.00000 ? ?
C156 .6137(3) .8303(3) .3580(2) .042(3) Uani ? ? 1.00000 ? ?
N21 .8965(2) .8933(2) .30788(16) .029(2) Uani ? ? 1.00000 ? ?
N22 .8813(2) .9313(2) .26679(15) .027(2) Uani ? ? 1.00000 ? ?
C23 .9075(3) .9931(2) .2764(2) .032(2) Uani ? ? 1.00000 ? ?
C231 .8978(3) 1.0460(2) .2404(2) .030(2) Uani ? ? 1.00000 ? ?
C232 .8670(3) 1.0311(3) .1933(2) .033(3) Uani ? ? 1.00000 ? ?
C233 .8575(3) 1.0808(3) .1588(2) .041(3) Uani ? ? 1.00000 ? ?
C234 .8780(3) 1.1462(3) .1708(2) .043(3) Uani ? ? 1.00000 ? ?
C235 .9071(3) 1.1612(3) .2161(3) .044(3) Uani ? ? 1.00000 ? ?
C236 .9175(3) 1.1114(3) .2517(2) .038(3) Uani ? ? 1.00000 ? ?
C24 .9387(3) .9958(3) .3239(2) .037(3) Uani ? ? 1.00000 ? ?
C25 .9315(3) .9323(3) .3427(2) .034(3) Uani ? ? 1.00000 ? ?
C251 .9551(3) .9071(3) .3914(2) .037(3) Uani ? ? 1.00000 ? ?
C252 .9299(3) .8482(3) .4062(2) .044(3) Uani ? ? 1.00000 ? ?
C253 .9506(4) .8251(4) .4529(2) .052(4) Uani ? ? 1.00000 ? ?
C254 .9971(3) .8613(4) .4844(2) .054(4) Uani ? ? 1.00000 ? ?
C255 1.0241(4) .9202(5) .4688(3) .075(5) Uani ? ? 1.00000 ? ?
C256 1.0034(4) .9440(4) .4229(3) .062(4) Uani ? ? 1.00000 ? ?
N31 .9118(2) .8386(2) .17760(16) .028(2) Uani ? ? 1.00000 ? ?
N32 .9666(2) .8317(2) .21650(15) .026(2) Uani ? ? 1.00000 ? ?
C332 1.0795(3) .8817(3) .2951(2) .036(3) Uani ? ? 1.00000 ? ?
C333 1.1399(3) .8941(3) .3285(2) .046(3) Uani ? ? 1.00000 ? ?
C334 1.2040(3) .9083(3) .3150(3) .046(3) Uani ? ? 1.00000 ? ?
C335 1.2074(3) .9123(3) .2669(3) .044(3) Uani ? ? 1.00000 ? ?
C336 1.1481(3) .9006(3) .2326(2) .041(3) Uani ? ? 1.00000 ? ?
C34 .9995(3) .9103(2) .1688(2) .031(2) Uani ? ? 1.00000 ? ?
C35 .9322(3) .8867(2) .1491(2) .029(2) Uani ? ? 1.00000 ? ?
C351 .8862(3) .9097(3) .1060(2) .034(3) Uani ? ? 1.00000 ? ?
C352 .8130(3) .9009(3) .0999(2) .047(3) Uani ? ? 1.00000 ? ?
C353 .7702(4) .9278(4) .0607(3) .063(4) Uani ? ? 1.00000 ? ?
C354 .7992(4) .9642(4) .0279(2) .056(4) Uani ? ? 1.00000 ? ?
C355 .8719(4) .9731(3) .0334(2) .048(3) Uani ? ? 1.00000 ? ?
C356 .9152(3) .9464(3) .0723(2) .041(3) Uani ? ? 1.00000 ? ?
C33 1.0188(2) .8760(2) .2107(2) .028(2) Uani ? ? 1.00000 ? ?
C331 1.0832(3) .8849(2) .2464(2) .031(2) Uani ? ? 1.00000 ? ?
N41 .8701(2) .69908(19) .21404(15) .0257(19) Uani ? ? 1.00000 ? ?
N42 .9034(2) .6999(2) .26091(17) .030(2) Uani ? ? 1.00000 ? ?
C43 .8529(3) .6862(2) .2880(2) .029(2) Uani ? ? 1.00000 ? ?
C431 .8678(3) .6783(3) .3401(2) .039(3) Uani ? ? 1.00000 ? ?
C432 .9347(4) .6577(3) .3631(2) .051(3) Uani ? ? 1.00000 ? ?
C433 .9457(4) .6449(4) .4112(3) .070(4) Uani ? ? 1.00000 ? ?
C434 .8889(5) .6524(5) .4361(3) .088(6) Uani ? ? 1.00000 ? ?
C435 .8239(5) .6743(5) .4143(3) .078(5) Uani ? ? 1.00000 ? ?
C436 .8130(4) .6881(4) .3665(2) .054(4) Uani ? ? 1.00000 ? ?
C44 .7867(3) .6777(2) .25850(19) .029(2) Uani ? ? 1.00000 ? ?
C45 .8001(3) .6853(2) .21241(19) .027(2) Uani ? ? 1.00000 ? ?
C451 .7512(3) .6837(2) .1661(2) .031(2) Uani ? ? 1.00000 ? ?
C452 .7647(3) .7236(3) .1294(2) .033(3) Uani ? ? 1.00000 ? ?
C453 .7186(3) .7236(3) .0862(2) .041(3) Uani ? ? 1.00000 ? ?
C454 .6584(3) .6828(3) .0800(2) .045(3) Uani ? ? 1.00000 ? ?
C455 .6466(3) .6417(3) .1168(2) .049(3) Uani ? ? 1.00000 ? ?
C456 .6916(3) .6422(3) .1607(2) .038(3) Uani ? ? 1.00000 ? ?
N51 .9357(2) .6957(2) .10867(16) .034(2) Uani ? ? 1.00000 ? ?
N52 .9924(2) .7392(2) .10922(16) .032(2) Uani ? ? 1.00000 ? ?
C53 .9956(3) .7556(3) .0634(2) .041(3) Uani ? ? 1.00000 ? ?
C531 1.0530(4) .7994(3) .0519(2) .049(3) Uani ? ? 1.00000 ? ?
C532 1.0923(4) .8392(3) .0853(3) .058(4) Uani ? ? 1.00000 ? ?
C533 1.1477(5) .8777(4) .0752(3) .073(5) Uani ? ? 1.00000 ? ?
C534 1.1642(5) .8762(5) .0293(4) .092(6) Uani ? ? 1.00000 ? ?
C535 1.1228(5) .8374(5) -.0049(3) .092(6) Uani ? ? 1.00000 ? ?
C536 1.0682(5) .7977(5) .0054(3) .076(5) Uani ? ? 1.00000 ? ?
C54 .9411(4) .7233(3) .0332(2) .048(3) Uani ? ? 1.00000 ? ?
C55 .9049(3) .6851(3) .0626(2) .039(3) Uani ? ? 1.00000 ? ?
C551 .8443(3) .6391(3) .0502(2) .045(3) Uani ? ? 1.00000 ? ?
C552 .8274(3) .5929(3) .0823(2) .044(3) Uani ? ? 1.00000 ? ?
C553 .7698(4) .5500(3) .0708(3) .055(4) Uani ? ? 1.00000 ? ?
C554 .7286(4) .5535(4) .0270(3) .062(4) Uani ? ? 1.00000 ? ?
C555 .7440(4) .5977(4) -.0054(3) .061(4) Uani ? ? 1.00000 ? ?
C556 .8016(4) .6425(4) .0051(2) .054(4) Uani ? ? 1.00000 ? ?
N61 1.0112(2) .5893(2) .20812(15) .0249(19) Uani ? ? 1.00000 ? ?
N62 1.0482(2) .5902(2) .16955(15) .027(2) Uani ? ? 1.00000 ? ?
C63 1.0186(3) .5424(2) .13872(19) .030(2) Uani ? ? 1.00000 ? ?
C631 1.0450(3) .5324(3) .0939(2) .035(3) Uani ? ? 1.00000 ? ?
C632 1.0686(3) .5861(3) .0698(2) .040(3) Uani ? ? 1.00000 ? ?
C633 1.0947(4) .5759(4) .0285(2) .054(4) Uani ? ? 1.00000 ? ?
C634 1.0969(3) .5112(4) .0099(2) .057(4) Uani ? ? 1.00000 ? ?
C635 1.0727(4) .4584(4) .0329(2) .054(4) Uani ? ? 1.00000 ? ?
C636 1.0460(3) .4684(3) .0742(2) .046(3) Uani ? ? 1.00000 ? ?
C64 .9634(3) .5113(3) .1558(2) .035(3) Uani ? ? 1.00000 ? ?
C65 .9604(2) .5414(2) .1989(2) .030(2) Uani ? ? 1.00000 ? ?
C651 .9099(3) .5282(2) .2318(2) .032(2) Uani ? ? 1.00000 ? ?
C652 .9309(3) .5301(3) .2801(2) .039(3) Uani ? ? 1.00000 ? ?
C653 .8833(3) .5152(3) .3106(3) .048(3) Uani ? ? 1.00000 ? ?
C654 .8139(3) .4988(3) .2919(3) .056(4) Uani ? ? 1.00000 ? ?
C655 .7913(3) .4980(3) .2434(3) .052(4) Uani ? ? 1.00000 ? ?
C656 .8392(3) .5115(3) .2134(3) .046(3) Uani ? ? 1.00000 ? ?
N71 1.1009(2) .7167(2) .25543(14) .0232(18) Uani ? ? 1.00000 ? ?
N72 1.1177(2) .72271(18) .21015(14) .0228(18) Uani ? ? 1.00000 ? ?
C73 1.1887(2) .7349(2) .21408(19) .027(2) Uani ? ? 1.00000 ? ?
C731 1.2213(3) .7429(2) .17102(18) .027(2) Uani ? ? 1.00000 ? ?
C732 1.1949(3) .7085(3) .1300(2) .035(3) Uani ? ? 1.00000 ? ?
C733 1.2260(3) .7164(3) .0893(2) .041(3) Uani ? ? 1.00000 ? ?
C734 1.2811(3) .7587(3) .0901(2) .043(3) Uani ? ? 1.00000 ? ?
C735 1.3081(3) .7937(4) .1297(2) .051(4) Uani ? ? 1.00000 ? ?
C736 1.2782(3) .7872(3) .1709(2) .045(3) Uani ? ? 1.00000 ? ?
C74 1.2185(2) .7358(2) .26170(19) .027(2) Uani ? ? 1.00000 ? ?
C75 1.1622(3) .7256(2) .28678(18) .026(2) Uani ? ? 1.00000 ? ?
C751 1.1640(3) .7253(3) .33867(18) .030(2) Uani ? ? 1.00000 ? ?
C752 1.1029(3) .7373(3) .3577(2) .041(3) Uani ? ? 1.00000 ? ?
C753 1.1044(4) .7432(3) .4057(2) .051(4) Uani ? ? 1.00000 ? ?
C754 1.1680(4) .7362(4) .4363(2) .058(4) Uani ? ? 1.00000 ? ?
C755 1.2296(4) .7223(4) .4180(2) .056(4) Uani ? ? 1.00000 ? ?
C756 1.2278(3) .7168(3) .3695(2) .043(3) Uani ? ? 1.00000 ? ?
N81 1.2744(2) .5781(2) .26214(15) .0255(19) Uani ? ? 1.00000 ? ?
N82 1.2627(2) .5800(2) .21306(14) .0243(18) Uani ? ? 1.00000 ? ?
C83 1.3268(2) .5785(2) .19837(17) .024(2) Uani ? ? 1.00000 ? ?
C831 1.3343(3) .5811(2) .14847(18) .029(2) Uani ? ? 1.00000 ? ?
C832 1.2810(3) .5582(3) .1125(2) .035(3) Uani ? ? 1.00000 ? ?
C833 1.2896(3) .5605(3) .0655(2) .040(3) Uani ? ? 1.00000 ? ?
C834 1.3522(3) .5867(3) .0530(2) .038(3) Uani ? ? 1.00000 ? ?
C835 1.4046(3) .6101(3) .0886(2) .039(3) Uani ? ? 1.00000 ? ?
C836 1.3961(3) .6074(3) .1354(2) .034(3) Uani ? ? 1.00000 ? ?
C84 1.3801(2) .5761(2) .23870(18) .027(2) Uani ? ? 1.00000 ? ?
C85 1.3453(2) .5756(2) .27789(18) .025(2) Uani ? ? 1.00000 ? ?
C851 1.3733(3) .5758(2) .32815(18) .028(2) Uani ? ? 1.00000 ? ?
C852 1.3293(3) .5687(4) .3619(2) .043(3) Uani ? ? 1.00000 ? ?
C853 1.3560(4) .5741(5) .4095(2) .061(4) Uani ? ? 1.00000 ? ?
C854 1.4282(3) .5842(3) .4252(2) .045(3) Uani ? ? 1.00000 ? ?
C855 1.4728(3) .5901(3) .3928(2) .037(3) Uani ? ? 1.00000 ? ?
C856 1.4470(3) .5850(3) .34458(19) .029(2) Uani ? ? 1.00000 ? ?
N91 1.1240(2) .5166(2) .29645(14) .0250(19) Uani ? ? 1.00000 ? ?
N92 1.1215(2) .4820(2) .25404(15) .0247(19) Uani ? ? 1.00000 ? ?
C93 1.0970(2) .4203(2) .25922(18) .026(2) Uani ? ? 1.00000 ? ?
C931 1.0920(2) .3687(2) .22241(19) .027(2) Uani ? ? 1.00000 ? ?
C932 1.1074(3) .3823(3) .1771(2) .033(3) Uani ? ? 1.00000 ? ?
C933 1.1057(3) .3316(3) .1439(2) .038(3) Uani ? ? 1.00000 ? ?
C934 1.0888(3) .2671(3) .1544(2) .038(3) Uani ? ? 1.00000 ? ?
C935 1.0731(3) .2525(3) .1987(2) .040(3) Uani ? ? 1.00000 ? ?
C936 1.0755(3) .3022(3) .2328(2) .032(3) Uani ? ? 1.00000 ? ?
C94 1.0806(3) .4143(3) .30517(19) .031(2) Uani ? ? 1.00000 ? ?
C95 1.0992(3) .4758(2) .32729(18) .028(2) Uani ? ? 1.00000 ? ?
C951 1.0963(3) .4954(2) .37652(18) .028(2) Uani ? ? 1.00000 ? ?
C952 1.1345(3) .5488(3) .3987(2) .036(3) Uani ? ? 1.00000 ? ?
C953 1.1343(3) .5627(3) .4460(2) .042(3) Uani ? ? 1.00000 ? ?
C954 1.0951(3) .5231(3) .4719(2) .045(3) Uani ? ? 1.00000 ? ?
C955 1.0551(4) .4710(3) .4500(2) .046(3) Uani ? ? 1.00000 ? ?
C956 1.0550(3) .4578(3) .4031(2) .040(3) Uani ? ? 1.00000 ? ?
H132 .66828 .87874 .12474 .04300 Uiso ? ? 1.00000 ? ?
H133 .60522 .86237 .04787 .05500 Uiso ? ? 1.00000 ? ?
H134 .49919 .79995 .03625 .05900 Uiso ? ? 1.00000 ? ?
H135 .45902 .75078 .10097 .05800 Uiso ? ? 1.00000 ? ?
H136 .52510 .76398 .17789 .04900 Uiso ? ? 1.00000 ? ?
H14 .56417 .83810 .25198 .03500 Uiso ? ? 1.00000 ? ?
H152 .77889 .87141 .35395 .05800 Uiso ? ? 1.00000 ? ?
H153 .78589 .87243 .43596 .07900 Uiso ? ? 1.00000 ? ?
H154 .68572 .84287 .46931 .08200 Uiso ? ? 1.00000 ? ?
H155 .57746 .81993 .42116 .07400 Uiso ? ? 1.00000 ? ?
H156 .56914 .82125 .33766 .05200 Uiso ? ? 1.00000 ? ?
H232 .85265 .98657 .18532 .04200 Uiso ? ? 1.00000 ? ?
H233 .83686 1.06970 .12650 .05300 Uiso ? ? 1.00000 ? ?
H234 .87048 1.18069 .14680 .05600 Uiso ? ? 1.00000 ? ?
H235 .92110 1.20620 .22455 .05500 Uiso ? ? 1.00000 ? ?
H236 .93886 1.12295 .28377 .04700 Uiso ? ? 1.00000 ? ?
H24 .96160 1.03384 .34090 .04700 Uiso ? ? 1.00000 ? ?
H252 .89737 .82168 .38447 .05600 Uiso ? ? 1.00000 ? ?
H253 .93112 .78407 .46292 .06700 Uiso ? ? 1.00000 ? ?
H254 1.01187 .84649 .51650 .06900 Uiso ? ? 1.00000 ? ?
H255 1.05786 .94564 .49097 .09000 Uiso ? ? 1.00000 ? ?
H256 1.02367 .98501 .41289 .07700 Uiso ? ? 1.00000 ? ?
H332 1.03598 .87018 .30499 .04500 Uiso ? ? 1.00000 ? ?
H333 1.13652 .89295 .36197 .05800 Uiso ? ? 1.00000 ? ?
H334 1.24584 .91550 .33783 .05800 Uiso ? ? 1.00000 ? ?
H335 1.25205 .92299 .25744 .05600 Uiso ? ? 1.00000 ? ?
H336 1.15108 .90380 .19945 .05200 Uiso ? ? 1.00000 ? ?
H34 1.02704 .94326 .15557 .03800 Uiso ? ? 1.00000 ? ?
H352 .79266 .87569 .12270 .05900 Uiso ? ? 1.00000 ? ?
H353 .71977 .92104 .05627 .07300 Uiso ? ? 1.00000 ? ?
H354 .76918 .98388 .00105 .06900 Uiso ? ? 1.00000 ? ?
H355 .89192 .99742 .00992 .06000 Uiso ? ? 1.00000 ? ?
H356 .96609 .95309 .07677 .05100 Uiso ? ? 1.00000 ? ?
H432 .97327 .65371 .34543 .06700 Uiso ? ? 1.00000 ? ?
H433 .99130 .63000 .42768 .08900 Uiso ? ? 1.00000 ? ?
H434 .89652 .64166 .46987 .10500 Uiso ? ? 1.00000 ? ?
H435 .78568 .68121 .43230 .09700 Uiso ? ? 1.00000 ? ?
H436 .76747 .70413 .35058 .06800 Uiso ? ? 1.00000 ? ?
H44 .74226 .66841 .26816 .03600 Uiso ? ? 1.00000 ? ?
H452 .80591 .75196 .13359 .04200 Uiso ? ? 1.00000 ? ?
H453 .72772 .75104 .06056 .05000 Uiso ? ? 1.00000 ? ?
H454 .62599 .68305 .05063 .05600 Uiso ? ? 1.00000 ? ?
H455 .60523 .61292 .11211 .06000 Uiso ? ? 1.00000 ? ?
H456 .68215 .61473 .18656 .04900 Uiso ? ? 1.00000 ? ?
H532 1.08166 .83992 .11795 .07000 Uiso ? ? 1.00000 ? ?
H533 1.17603 .90558 .10040 .09500 Uiso ? ? 1.00000 ? ?
H534 1.20319 .90254 .02143 .11100 Uiso ? ? 1.00000 ? ?
H535 1.13379 .83751 -.03658 .11600 Uiso ? ? 1.00000 ? ?
H536 1.04106 .76884 -.01853 .09600 Uiso ? ? 1.00000 ? ?
H54 .93056 .72604 -.00072 .06100 Uiso ? ? 1.00000 ? ?
H552 .85681 .59059 .11333 .05700 Uiso ? ? 1.00000 ? ?
H553 .75949 .51741 .09427 .07200 Uiso ? ? 1.00000 ? ?
H554 .68796 .52403 .01903 .07600 Uiso ? ? 1.00000 ? ?
H555 .71519 .59870 -.03629 .07600 Uiso ? ? 1.00000 ? ?
H556 .81126 .67492 -.01769 .06800 Uiso ? ? 1.00000 ? ?
H632 1.06727 .62992 .08312 .05300 Uiso ? ? 1.00000 ? ?
H633 1.11076 .61390 .01159 .06600 Uiso ? ? 1.00000 ? ?
H634 1.11575 .50445 -.01879 .07000 Uiso ? ? 1.00000 ? ?
H635 1.07434 .41439 .01990 .06900 Uiso ? ? 1.00000 ? ?
H636 1.02767 .43097 .08978 .05800 Uiso ? ? 1.00000 ? ?
H64 .93379 .47549 .14123 .04200 Uiso ? ? 1.00000 ? ?
H652 .97930 .54163 .29325 .05000 Uiso ? ? 1.00000 ? ?
H653 .89919 .51577 .34509 .06000 Uiso ? ? 1.00000 ? ?
H654 .78107 .48819 .31296 .06700 Uiso ? ? 1.00000 ? ?
H655 .74275 .48808 .23147 .06500 Uiso ? ? 1.00000 ? ?
H656 .82367 .51010 .17922 .05600 Uiso ? ? 1.00000 ? ?
H732 1.15515 .67913 .12930 .04400 Uiso ? ? 1.00000 ? ?
H733 1.20706 .69255 .06107 .05000 Uiso ? ? 1.00000 ? ?
H734 1.30232 .76385 .06178 .05300 Uiso ? ? 1.00000 ? ?
H735 1.34811 .82325 .13004 .06400 Uiso ? ? 1.00000 ? ?
H736 1.29645 .81218 .19897 .05600 Uiso ? ? 1.00000 ? ?
H74 1.26773 .74150 .27505 .03400 Uiso ? ? 1.00000 ? ?
H752 1.05800 .74109 .33615 .05100 Uiso ? ? 1.00000 ? ?
H753 1.06214 .75220 .41839 .06500 Uiso ? ? 1.00000 ? ?
H754 1.16991 .74161 .47001 .07200 Uiso ? ? 1.00000 ? ?
H755 1.27384 .71596 .43982 .07100 Uiso ? ? 1.00000 ? ?
H756 1.27033 .70705 .35718 .05500 Uiso ? ? 1.00000 ? ?
H832 1.23741 .54107 .12018 .04300 Uiso ? ? 1.00000 ? ?
H833 1.25299 .54430 .04110 .05000 Uiso ? ? 1.00000 ? ?
H834 1.35829 .58822 .02041 .04800 Uiso ? ? 1.00000 ? ?
H835 1.44735 .62838 .08068 .05000 Uiso ? ? 1.00000 ? ?
H836 1.43309 .62352 .15977 .04200 Uiso ? ? 1.00000 ? ?
H84 1.43032 .57481 .23896 .03300 Uiso ? ? 1.00000 ? ?
H852 1.27980 .55929 .35156 .05300 Uiso ? ? 1.00000 ? ?
H853 1.32421 .57186 .43247 .07400 Uiso ? ? 1.00000 ? ?
H854 1.44622 .58797 .45886 .05800 Uiso ? ? 1.00000 ? ?
H855 1.52247 .59689 .40344 .04600 Uiso ? ? 1.00000 ? ?
H856 1.47904 .58847 .32223 .03700 Uiso ? ? 1.00000 ? ?
H932 1.11863 .42700 .16934 .04200 Uiso ? ? 1.00000 ? ?
H933 1.11732 .34175 .11313 .05000 Uiso ? ? 1.00000 ? ?
H934 1.08784 .23198 .13130 .05000 Uiso ? ? 1.00000 ? ?
H935 1.06094 .20779 .20594 .04900 Uiso ? ? 1.00000 ? ?
H936 1.06514 .29174 .26390 .04200 Uiso ? ? 1.00000 ? ?
H94 1.06211 .37600 .31901 .03900 Uiso ? ? 1.00000 ? ?
H952 1.16122 .57681 .38068 .04500 Uiso ? ? 1.00000 ? ?
H953 1.16176 .59906 .46113 .05400 Uiso ? ? 1.00000 ? ?
H954 1.09563 .53180 .50510 .05600 Uiso ? ? 1.00000 ? ?
H955 1.02724 .44398 .46760 .05700 Uiso ? ? 1.00000 ? ?
H956 1.02558 .42208 .38799 .05000 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 540 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 396 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 72 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Nd ? 0 12 -.535 3.018 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Nd1 N12 . . . 32.96(14) ?
N11 Nd1 N21 . . . 88.96(14) ?
N11 Nd1 N22 . . . 91.88(14) ?
N11 Nd1 N31 . . . 142.86(13) ?
N11 Nd1 N32 . . . 166.30(13) ?
N11 Nd1 N41 . . . 116.91(13) ?
N11 Nd1 N42 . . . 117.24(14) ?
N11 Nd1 C43 . . . 90.07(14) ?
N11 Nd1 C45 . . . 89.67(14) ?
N12 Nd1 N21 . . . 115.26(14) ?
N12 Nd1 N22 . . . 102.87(13) ?
N12 Nd1 N31 . . . 112.40(13) ?
N12 Nd1 N32 . . . 143.75(13) ?
N12 Nd1 N41 . . . 103.19(12) ?
N12 Nd1 N42 . . . 121.09(12) ?
N12 Nd1 C43 . . . 101.31(13) ?
N12 Nd1 C45 . . . 77.13(13) ?
N21 Nd1 N22 . . . 33.42(14) ?
N21 Nd1 N31 . . . 105.95(14) ?
N21 Nd1 N32 . . . 83.86(14) ?
N21 Nd1 N41 . . . 136.74(12) ?
N21 Nd1 N42 . . . 108.01(13) ?
N21 Nd1 C43 . . . 104.63(14) ?
N21 Nd1 C45 . . . 149.23(14) ?
N22 Nd1 N31 . . . 83.82(14) ?
N22 Nd1 N32 . . . 75.73(14) ?
N22 Nd1 N41 . . . 151.08(13) ?
N22 Nd1 N42 . . . 134.06(12) ?
N22 Nd1 C43 . . . 137.90(14) ?
N22 Nd1 C45 . . . 177.01(15) ?
N31 Nd1 N32 . . . 31.60(13) ?
N31 Nd1 N41 . . . 74.83(13) ?
N31 Nd1 N42 . . . 90.72(14) ?
N31 Nd1 C43 . . . 117.42(14) ?
N31 Nd1 C45 . . . 93.40(14) ?
N32 Nd1 N41 . . . 75.87(13) ?
N32 Nd1 N42 . . . 76.19(13) ?
N32 Nd1 C43 . . . 103.01(13) ?
N32 Nd1 C45 . . . 102.46(14) ?
N41 Nd1 N42 . . . 30.25(13) ?
N41 Nd1 C43 . . . 46.27(15) ?
N41 Nd1 C45 . . . 27.74(13) ?
N42 Nd1 C43 . . . 27.62(15) ?
N42 Nd1 C45 . . . 46.88(12) ?
C43 Nd1 C45 . . . 44.63(14) ?
N31 Nd2 N32 . . . 28.70(12) ?
N31 Nd2 N41 . . . 70.76(12) ?
N31 Nd2 N42 . . . 80.35(12) ?
N31 Nd2 N51 . . . 83.27(14) ?
N31 Nd2 N52 . . . 77.33(14) ?
N31 Nd2 N61 . . . 159.65(12) ?
N31 Nd2 N62 . . . 160.77(12) ?
N31 Nd2 N71 . . . 113.20(11) ?
N31 Nd2 N72 . . . 114.47(12) ?
N32 Nd2 N41 . . . 79.88(13) ?
N32 Nd2 N42 . . . 74.58(13) ?
N32 Nd2 N51 . . . 110.64(14) ?
N32 Nd2 N52 . . . 95.91(14) ?
N32 Nd2 N61 . . . 151.70(14) ?
N32 Nd2 N62 . . . 164.89(12) ?
N32 Nd2 N71 . . . 84.91(12) ?
N32 Nd2 N72 . . . 93.10(12) ?
N41 Nd2 N42 . . . 29.65(12) ?
N41 Nd2 N51 . . . 90.45(15) ?
N41 Nd2 N52 . . . 118.36(14) ?
N41 Nd2 N61 . . . 88.99(13) ?
N41 Nd2 N62 . . . 113.16(12) ?
N41 Nd2 N71 . . . 119.55(13) ?
N41 Nd2 N72 . . . 151.23(13) ?
N42 Nd2 N51 . . . 119.83(14) ?
N42 Nd2 N52 . . . 146.97(13) ?
N42 Nd2 N61 . . . 82.87(13) ?
N42 Nd2 N62 . . . 112.66(12) ?
N42 Nd2 N71 . . . 89.91(12) ?
N42 Nd2 N72 . . . 121.59(13) ?
N51 Nd2 N52 . . . 33.63(15) ?
N51 Nd2 N61 . . . 95.25(14) ?
N51 Nd2 N62 . . . 77.96(14) ?
N51 Nd2 N71 . . . 148.77(15) ?
N51 Nd2 N72 . . . 117.95(15) ?
N52 Nd2 N61 . . . 112.22(14) ?
N52 Nd2 N62 . . . 84.69(14) ?
N52 Nd2 N71 . . . 121.22(14) ?
N52 Nd2 N72 . . . 89.97(14) ?
N61 Nd2 N62 . . . 29.95(13) ?
N61 Nd2 N71 . . . 78.09(12) ?
N61 Nd2 N72 . . . 84.23(12) ?
N62 Nd2 N71 . . . 81.93(12) ?
N62 Nd2 N72 . . . 71.80(12) ?
N71 Nd2 N72 . . . 31.68(13) ?
N61 Nd3 N62 . . . 31.47(14) ?
N61 Nd3 N71 . . . 75.14(12) ?
N61 Nd3 N72 . . . 77.69(11) ?
N61 Nd3 C75 . . . 101.25(12) ?
N61 Nd3 N81 . . . 168.06(13) ?
N61 Nd3 N82 . . . 142.48(13) ?
N61 Nd3 N91 . . . 82.99(12) ?
N61 Nd3 N92 . . . 76.45(12) ?
N62 Nd3 N71 . . . 86.47(12) ?
N62 Nd3 N72 . . . 72.93(12) ?
N62 Nd3 C75 . . . 113.60(13) ?
N62 Nd3 N81 . . . 144.57(14) ?
N62 Nd3 N82 . . . 111.82(14) ?
N62 Nd3 N91 . . . 106.44(13) ?
N62 Nd3 N92 . . . 86.05(13) ?
N71 Nd3 N72 . . . 30.03(13) ?
N71 Nd3 C75 . . . 27.61(12) ?
N71 Nd3 N81 . . . 116.69(12) ?
N71 Nd3 N82 . . . 122.59(13) ?
N71 Nd3 N91 . . . 110.56(13) ?
N71 Nd3 N92 . . . 136.61(14) ?
N72 Nd3 C75 . . . 46.05(12) ?
N72 Nd3 N81 . . . 113.23(12) ?
N72 Nd3 N82 . . . 102.10(13) ?
N72 Nd3 N91 . . . 139.60(13) ?
N72 Nd3 N92 . . . 154.03(12) ?
C75 Nd3 N81 . . . 90.20(13) ?
C75 Nd3 N82 . . . 104.97(14) ?
C75 Nd3 N91 . . . 105.48(14) ?
C75 Nd3 N92 . . . 138.80(15) ?
N81 Nd3 N82 . . . 33.57(14) ?
N81 Nd3 N91 . . . 90.75(13) ?
N81 Nd3 N92 . . . 92.73(13) ?
N82 Nd3 N91 . . . 114.53(13) ?
N82 Nd3 N92 . . . 99.76(14) ?
N91 Nd3 N92 . . . 33.45(14) ?
Nd1 N11 N12 . . . 77.6(3) ?
Nd1 N11 C15 . . . 171.8(3) ?
N12 N11 C15 . . . 108.3(4) ?
Nd1 N12 N11 . . . 69.5(2) ?
Nd1 N12 C13 . . . 172.9(3) ?
N11 N12 C13 . . . 107.5(4) ?
N12 C13 C131 . . . 123.4(5) ?
N12 C13 C14 . . . 109.7(4) ?
C131 C13 C14 . . . 126.8(4) ?
C13 C131 C132 . . . 122.8(4) ?
C13 C131 C136 . . . 119.1(5) ?
C132 C131 C136 . . . 118.1(5) ?
C131 C132 C133 . . . 121.2(5) ?
C131 C132 H132 . . . 119.6 ?
C133 C132 H132 . . . 119.2 ?
C132 C133 C134 . . . 119.2(6) ?
C132 C133 H133 . . . 119.9 ?
C134 C133 H133 . . . 120.8 ?
C133 C134 C135 . . . 120.4(6) ?
C133 C134 H134 . . . 119.5 ?
C135 C134 H134 . . . 120.1 ?
C134 C135 C136 . . . 120.1(6) ?
C134 C135 H135 . . . 119.2 ?
C136 C135 H135 . . . 120.6 ?
C131 C136 C135 . . . 120.8(6) ?
C131 C136 H136 . . . 119.0 ?
C135 C136 H136 . . . 120.1 ?
C13 C14 C15 . . . 105.1(4) ?
C13 C14 H14 . . . 127.8 ?
C15 C14 H14 . . . 127.1 ?
N11 C15 C14 . . . 109.3(5) ?
N11 C15 C151 . . . 119.9(4) ?
C14 C15 C151 . . . 130.8(5) ?
C15 C151 C152 . . . 121.3(5) ?
C15 C151 C156 . . . 120.7(5) ?
C152 C151 C156 . . . 118.0(5) ?
C151 C152 C153 . . . 121.5(6) ?
C151 C152 H152 . . . 118.7 ?
C153 C152 H152 . . . 119.8 ?
C152 C153 C154 . . . 120.0(6) ?
C152 C153 H153 . . . 120.2 ?
C154 C153 H153 . . . 119.8 ?
C153 C154 C155 . . . 120.6(7) ?
C153 C154 H154 . . . 120.3 ?
C155 C154 H154 . . . 119.1 ?
C154 C155 C156 . . . 119.8(7) ?
C154 C155 H155 . . . 119.8 ?
C156 C155 H155 . . . 120.3 ?
C151 C156 C155 . . . 120.1(6) ?
C151 C156 H156 . . . 119.2 ?
C155 C156 H156 . . . 120.7 ?
Nd1 N21 N22 . . . 72.6(2) ?
Nd1 N21 C25 . . . 174.9(4) ?
N22 N21 C25 . . . 108.3(4) ?
Nd1 N22 N21 . . . 74.0(2) ?
Nd1 N22 C23 . . . 173.9(4) ?
N21 N22 C23 . . . 108.3(4) ?
N22 C23 C231 . . . 121.6(5) ?
N22 C23 C24 . . . 108.5(5) ?
C231 C23 C24 . . . 129.8(5) ?
C23 C231 C232 . . . 120.0(4) ?
C23 C231 C236 . . . 121.4(5) ?
C232 C231 C236 . . . 118.6(5) ?
C231 C232 C233 . . . 120.7(5) ?
C231 C232 H232 . . . 119.1 ?
C233 C232 H232 . . . 120.2 ?
C232 C233 C234 . . . 120.0(6) ?
C232 C233 H233 . . . 119.8 ?
C234 C233 H233 . . . 120.1 ?
C233 C234 C235 . . . 119.7(6) ?
C233 C234 H234 . . . 119.8 ?
C235 C234 H234 . . . 120.5 ?
C234 C235 C236 . . . 121.1(5) ?
C234 C235 H235 . . . 120.0 ?
C236 C235 H235 . . . 118.9 ?
C231 C236 C235 . . . 119.9(5) ?
C231 C236 H236 . . . 120.2 ?
C235 C236 H236 . . . 119.9 ?
C23 C24 C25 . . . 106.7(5) ?
C23 C24 H24 . . . 127.1 ?
C25 C24 H24 . . . 126.2 ?
N21 C25 C24 . . . 108.1(5) ?
N21 C25 C251 . . . 122.1(5) ?
C24 C25 C251 . . . 129.8(5) ?
C25 C251 C252 . . . 121.3(5) ?
C25 C251 C256 . . . 119.4(6) ?
C252 C251 C256 . . . 119.3(6) ?
C251 C252 C253 . . . 121.4(6) ?
C251 C252 H252 . . . 119.9 ?
C253 C252 H252 . . . 118.7 ?
C252 C253 C254 . . . 120.0(7) ?
C252 C253 H253 . . . 120.1 ?
C254 C253 H253 . . . 119.8 ?
C253 C254 C255 . . . 118.4(6) ?
C253 C254 H254 . . . 121.3 ?
C255 C254 H254 . . . 120.3 ?
C254 C255 C256 . . . 122.2(7) ?
C254 C255 H255 . . . 118.7 ?
C256 C255 H255 . . . 119.1 ?
C251 C256 C255 . . . 118.6(7) ?
C251 C256 H256 . . . 120.9 ?
C255 C256 H256 . . . 120.4 ?
Nd1 N31 Nd2 . . . 94.62(13) ?
Nd1 N31 N32 . . . 78.0(3) ?
Nd1 N31 C35 . . . 143.1(3) ?
Nd2 N31 N32 . . . 61.7(2) ?
Nd2 N31 C35 . . . 120.4(3) ?
N32 N31 C35 . . . 107.2(4) ?
Nd1 N32 Nd2 . . . 101.18(14) ?
Nd1 N32 N31 . . . 70.4(2) ?
Nd1 N32 C33 . . . 144.1(3) ?
Nd2 N32 N31 . . . 89.6(3) ?
Nd2 N32 C33 . . . 114.7(3) ?
N31 N32 C33 . . . 107.7(4) ?
C333 C332 C331 . . . 119.7(5) ?
C333 C332 H332 . . . 120.4 ?
C331 C332 H332 . . . 119.9 ?
C332 C333 C334 . . . 121.3(6) ?
C332 C333 H333 . . . 119.0 ?
C334 C333 H333 . . . 119.6 ?
C333 C334 C335 . . . 118.9(5) ?
C333 C334 H334 . . . 121.4 ?
C335 C334 H334 . . . 119.7 ?
C334 C335 C336 . . . 121.4(6) ?
C334 C335 H335 . . . 118.9 ?
C336 C335 H335 . . . 119.7 ?
C335 C336 C331 . . . 119.6(6) ?
C335 C336 H336 . . . 120.5 ?
C331 C336 H336 . . . 119.9 ?
C35 C34 C33 . . . 106.0(5) ?
C35 C34 H34 . . . 126.9 ?
C33 C34 H34 . . . 127.0 ?
N31 C35 C34 . . . 109.5(4) ?
N31 C35 C351 . . . 122.4(4) ?
C34 C35 C351 . . . 128.0(5) ?
C35 C351 C352 . . . 121.0(5) ?
C35 C351 C356 . . . 119.6(5) ?
C352 C351 C356 . . . 119.1(5) ?
C351 C352 C353 . . . 119.9(6) ?
C351 C352 H352 . . . 119.7 ?
C353 C352 H352 . . . 120.3 ?
C352 C353 C354 . . . 120.5(7) ?
C352 C353 H353 . . . 119.7 ?
C354 C353 H353 . . . 119.8 ?
C353 C354 C355 . . . 120.2(6) ?
C353 C354 H354 . . . 120.5 ?
C355 C354 H354 . . . 119.3 ?
C354 C355 C356 . . . 119.8(6) ?
C354 C355 H355 . . . 119.8 ?
C356 C355 H355 . . . 120.4 ?
C351 C356 C355 . . . 120.4(6) ?
C351 C356 H356 . . . 119.2 ?
C355 C356 H356 . . . 120.3 ?
N32 C33 C34 . . . 109.6(4) ?
N32 C33 C331 . . . 122.5(5) ?
C34 C33 C331 . . . 127.8(5) ?
C332 C331 C336 . . . 119.1(5) ?
C332 C331 C33 . . . 120.3(5) ?
C336 C331 C33 . . . 120.5(5) ?
Nd1 N41 Nd2 . . . 103.02(14) ?
Nd1 N41 N42 . . . 75.6(2) ?
Nd1 N41 C45 . . . 87.6(3) ?
Nd2 N41 N42 . . . 88.5(3) ?
Nd2 N41 C45 . . . 161.6(4) ?
N42 N41 C45 . . . 108.9(4) ?
Nd1 N42 Nd2 . . . 94.26(14) ?
Nd1 N42 N41 . . . 74.2(2) ?
Nd1 N42 C43 . . . 87.7(3) ?
Nd2 N42 N41 . . . 61.8(3) ?
Nd2 N42 C43 . . . 167.5(3) ?
N41 N42 C43 . . . 107.1(4) ?
Nd1 C43 N42 . . . 64.7(2) ?
Nd1 C43 C431 . . . 120.7(3) ?
Nd1 C43 C44 . . . 82.8(3) ?
N42 C43 C431 . . . 124.0(4) ?
N42 C43 C44 . . . 109.6(5) ?
C431 C43 C44 . . . 126.3(5) ?
C43 C431 C432 . . . 120.8(6) ?
C43 C431 C436 . . . 119.6(5) ?
C432 C431 C436 . . . 119.6(6) ?
C431 C432 C433 . . . 119.8(7) ?
C431 C432 H432 . . . 119.8 ?
C433 C432 H432 . . . 120.4 ?
C432 C433 C434 . . . 119.1(7) ?
C432 C433 H433 . . . 121.2 ?
C434 C433 H433 . . . 119.7 ?
C433 C434 C435 . . . 121.5(8) ?
C433 C434 H434 . . . 118.8 ?
C435 C434 H434 . . . 119.6 ?
C434 C435 C436 . . . 119.4(8) ?
C434 C435 H435 . . . 120.7 ?
C436 C435 H435 . . . 119.9 ?
C431 C436 C435 . . . 120.4(7) ?
C431 C436 H436 . . . 119.2 ?
C435 C436 H436 . . . 120.4 ?
C43 C44 C45 . . . 105.2(5) ?
C43 C44 H44 . . . 127.1 ?
C45 C44 H44 . . . 127.6 ?
Nd1 C45 N41 . . . 64.7(2) ?
Nd1 C45 C44 . . . 83.9(3) ?
Nd1 C45 C451 . . . 113.8(3) ?
N41 C45 C44 . . . 109.1(4) ?
N41 C45 C451 . . . 120.1(5) ?
C44 C45 C451 . . . 130.7(5) ?
C45 C451 C452 . . . 119.7(5) ?
C45 C451 C456 . . . 119.2(5) ?
C452 C451 C456 . . . 121.0(5) ?
C451 C452 C453 . . . 120.4(5) ?
C451 C452 H452 . . . 120.3 ?
C453 C452 H452 . . . 119.4 ?
C452 C453 C454 . . . 119.7(6) ?
C452 C453 H453 . . . 120.8 ?
C454 C453 H453 . . . 119.5 ?
C453 C454 C455 . . . 119.3(5) ?
C453 C454 H454 . . . 120.3 ?
C455 C454 H454 . . . 120.5 ?
C454 C455 C456 . . . 121.6(6) ?
C454 C455 H455 . . . 118.9 ?
C456 C455 H455 . . . 119.5 ?
C451 C456 C455 . . . 118.0(6) ?
C451 C456 H456 . . . 120.7 ?
C455 C456 H456 . . . 121.3 ?
Nd2 N51 N52 . . . 73.2(2) ?
Nd2 N51 C55 . . . 178.4(4) ?
N52 N51 C55 . . . 108.4(4) ?
Nd2 N52 N51 . . . 73.2(3) ?
Nd2 N52 C53 . . . 179.1(4) ?
N51 N52 C53 . . . 107.6(4) ?
N52 C53 C531 . . . 120.7(5) ?
N52 C53 C54 . . . 109.5(5) ?
C531 C53 C54 . . . 129.7(6) ?
C53 C531 C532 . . . 121.9(6) ?
C53 C531 C536 . . . 118.3(6) ?
C532 C531 C536 . . . 119.8(7) ?
C531 C532 C533 . . . 121.9(8) ?
C531 C532 H532 . . . 119.5 ?
C533 C532 H532 . . . 118.6 ?
C532 C533 C534 . . . 119.2(8) ?
C532 C533 H533 . . . 120.2 ?
C534 C533 H533 . . . 120.6 ?
C533 C534 C535 . . . 118.7(9) ?
C533 C534 H534 . . . 120.6 ?
C535 C534 H534 . . . 120.7 ?
C534 C535 C536 . . . 122.2(9) ?
C534 C535 H535 . . . 118.2 ?
C536 C535 H535 . . . 119.6 ?
C531 C536 C535 . . . 118.2(8) ?
C531 C536 H536 . . . 120.4 ?
C535 C536 H536 . . . 121.4 ?
C53 C54 C55 . . . 105.8(5) ?
C53 C54 H54 . . . 127.4 ?
C55 C54 H54 . . . 126.7 ?
N51 C55 C54 . . . 108.6(5) ?
N51 C55 C551 . . . 121.5(5) ?
C54 C55 C551 . . . 129.9(5) ?
C55 C551 C552 . . . 121.4(5) ?
C55 C551 C556 . . . 120.1(6) ?
C552 C551 C556 . . . 118.5(6) ?
C551 C552 C553 . . . 121.5(6) ?
C551 C552 H552 . . . 118.6 ?
C553 C552 H552 . . . 119.9 ?
C552 C553 C554 . . . 119.7(7) ?
C552 C553 H553 . . . 119.5 ?
C554 C553 H553 . . . 120.7 ?
C553 C554 C555 . . . 120.2(7) ?
C553 C554 H554 . . . 120.0 ?
C555 C554 H554 . . . 119.8 ?
C554 C555 C556 . . . 121.7(6) ?
C554 C555 H555 . . . 119.2 ?
C556 C555 H555 . . . 119.1 ?
C551 C556 C555 . . . 118.3(6) ?
C551 C556 H556 . . . 120.4 ?
C555 C556 H556 . . . 121.2 ?
Nd2 N61 Nd3 . . . 98.54(13) ?
Nd2 N61 N62 . . . 85.9(2) ?
Nd2 N61 C65 . . . 123.3(3) ?
Nd3 N61 N62 . . . 69.3(2) ?
Nd3 N61 C65 . . . 138.0(3) ?
N62 N61 C65 . . . 107.1(4) ?
Nd2 N62 Nd3 . . . 94.82(13) ?
Nd2 N62 N61 . . . 64.2(2) ?
Nd2 N62 C63 . . . 127.6(3) ?
Nd3 N62 N61 . . . 79.3(2) ?
Nd3 N62 C63 . . . 136.1(3) ?
N61 N62 C63 . . . 106.9(4) ?
N62 C63 C631 . . . 119.7(5) ?
N62 C63 C64 . . . 110.3(5) ?
C631 C63 C64 . . . 129.9(5) ?
C63 C631 C632 . . . 120.9(5) ?
C63 C631 C636 . . . 120.4(5) ?
C632 C631 C636 . . . 118.7(6) ?
C631 C632 C633 . . . 120.4(6) ?
C631 C632 H632 . . . 118.6 ?
C633 C632 H632 . . . 121.0 ?
C632 C633 C634 . . . 120.0(7) ?
C632 C633 H633 . . . 120.0 ?
C634 C633 H633 . . . 119.9 ?
C633 C634 C635 . . . 120.0(7) ?
C633 C634 H634 . . . 119.5 ?
C635 C634 H634 . . . 120.5 ?
C634 C635 C636 . . . 120.2(7) ?
C634 C635 H635 . . . 119.4 ?
C636 C635 H635 . . . 120.5 ?
C631 C636 C635 . . . 120.7(6) ?
C631 C636 H636 . . . 119.5 ?
C635 C636 H636 . . . 119.8 ?
C63 C64 C65 . . . 105.5(4) ?
C63 C64 H64 . . . 127.4 ?
C65 C64 H64 . . . 127.1 ?
N61 C65 C64 . . . 110.2(5) ?
N61 C65 C651 . . . 121.6(5) ?
C64 C65 C651 . . . 128.1(4) ?
C65 C651 C652 . . . 121.6(4) ?
C65 C651 C656 . . . 119.6(5) ?
C652 C651 C656 . . . 118.8(6) ?
C651 C652 C653 . . . 120.9(5) ?
C651 C652 H652 . . . 119.8 ?
C653 C652 H652 . . . 119.3 ?
C652 C653 C654 . . . 119.5(7) ?
C652 C653 H653 . . . 120.1 ?
C654 C653 H653 . . . 120.4 ?
C653 C654 C655 . . . 120.5(7) ?
C653 C654 H654 . . . 119.5 ?
C655 C654 H654 . . . 119.9 ?
C654 C655 C656 . . . 119.6(6) ?
C654 C655 H655 . . . 118.9 ?
C656 C655 H655 . . . 121.6 ?
C651 C656 C655 . . . 120.7(6) ?
C651 C656 H656 . . . 119.5 ?
C655 C656 H656 . . . 119.8 ?
Nd2 N71 Nd3 . . . 96.43(12) ?
Nd2 N71 N72 . . . 68.5(2) ?
Nd2 N71 C75 . . . 173.3(3) ?
Nd3 N71 N72 . . . 76.3(2) ?
Nd3 N71 C75 . . . 87.1(3) ?
N72 N71 C75 . . . 107.1(4) ?
Nd2 N72 Nd3 . . . 99.09(13) ?
Nd2 N72 N71 . . . 79.8(2) ?
Nd2 N72 C73 . . . 170.1(3) ?
Nd3 N72 N71 . . . 73.7(2) ?
Nd3 N72 C73 . . . 88.3(3) ?
N71 N72 C73 . . . 108.8(4) ?
N72 C73 C731 . . . 120.3(4) ?
N72 C73 C74 . . . 108.7(5) ?
C731 C73 C74 . . . 131.0(4) ?
C73 C731 C732 . . . 120.5(5) ?
C73 C731 C736 . . . 120.4(5) ?
C732 C731 C736 . . . 119.0(5) ?
C731 C732 C733 . . . 120.2(5) ?
C731 C732 H732 . . . 119.9 ?
C733 C732 H732 . . . 120.0 ?
C732 C733 C734 . . . 119.7(5) ?
C732 C733 H733 . . . 119.3 ?
C734 C733 H733 . . . 120.9 ?
C733 C734 C735 . . . 121.7(6) ?
C733 C734 H734 . . . 119.1 ?
C735 C734 H734 . . . 119.1 ?
C734 C735 C736 . . . 120.1(6) ?
C734 C735 H735 . . . 121.0 ?
C736 C735 H735 . . . 118.9 ?
C731 C736 C735 . . . 119.2(6) ?
C731 C736 H736 . . . 119.9 ?
C735 C736 H736 . . . 120.8 ?
C73 C74 C75 . . . 106.1(4) ?
C73 C74 H74 . . . 127.2 ?
C75 C74 H74 . . . 126.7 ?
Nd3 C75 N71 . . . 65.3(2) ?
Nd3 C75 C74 . . . 83.9(3) ?
Nd3 C75 C751 . . . 117.3(3) ?
N71 C75 C74 . . . 109.3(4) ?
N71 C75 C751 . . . 122.2(5) ?
C74 C75 C751 . . . 128.5(4) ?
C75 C751 C752 . . . 121.0(5) ?
C75 C751 C756 . . . 120.5(5) ?
C752 C751 C756 . . . 118.5(5) ?
C751 C752 C753 . . . 122.0(6) ?
C751 C752 H752 . . . 118.3 ?
C753 C752 H752 . . . 119.7 ?
C752 C753 C754 . . . 119.5(7) ?
C752 C753 H753 . . . 121.2 ?
C754 C753 H753 . . . 119.3 ?
C753 C754 C755 . . . 119.5(6) ?
C753 C754 H754 . . . 120.2 ?
C755 C754 H754 . . . 120.3 ?
C754 C755 C756 . . . 120.7(6) ?
C754 C755 H755 . . . 119.0 ?
C756 C755 H755 . . . 120.3 ?
C751 C756 C755 . . . 119.8(6) ?
C751 C756 H756 . . . 119.9 ?
C755 C756 H756 . . . 120.3 ?
Nd3 N81 N82 . . . 73.9(2) ?
Nd3 N81 C85 . . . 172.9(3) ?
N82 N81 C85 . . . 108.6(4) ?
Nd3 N82 N81 . . . 72.5(2) ?
Nd3 N82 C83 . . . 173.4(3) ?
N81 N82 C83 . . . 108.2(4) ?
N82 C83 C831 . . . 123.0(4) ?
N82 C83 C84 . . . 108.3(4) ?
C831 C83 C84 . . . 128.7(5) ?
C83 C831 C832 . . . 121.9(5) ?
C83 C831 C836 . . . 120.1(4) ?
C832 C831 C836 . . . 118.0(5) ?
C831 C832 C833 . . . 120.9(5) ?
C831 C832 H832 . . . 120.1 ?
C833 C832 H832 . . . 119.1 ?
C832 C833 C834 . . . 120.3(5) ?
C832 C833 H833 . . . 120.4 ?
C834 C833 H833 . . . 119.3 ?
C833 C834 C835 . . . 118.8(5) ?
C833 C834 H834 . . . 120.3 ?
C835 C834 H834 . . . 120.8 ?
C834 C835 C836 . . . 120.8(6) ?
C834 C835 H835 . . . 119.8 ?
C836 C835 H835 . . . 119.4 ?
C831 C836 C835 . . . 121.3(5) ?
C831 C836 H836 . . . 118.8 ?
C835 C836 H836 . . . 120.0 ?
C83 C84 C85 . . . 106.3(4) ?
C83 C84 H84 . . . 126.4 ?
C85 C84 H84 . . . 127.3 ?
N81 C85 C84 . . . 108.6(4) ?
N81 C85 C851 . . . 120.8(5) ?
C84 C85 C851 . . . 130.6(4) ?
C85 C851 C852 . . . 121.6(4) ?
C85 C851 C856 . . . 120.6(5) ?
C852 C851 C856 . . . 117.8(5) ?
C851 C852 C853 . . . 120.8(5) ?
C851 C852 H852 . . . 119.0 ?
C853 C852 H852 . . . 120.1 ?
C852 C853 C854 . . . 120.8(7) ?
C852 C853 H853 . . . 119.9 ?
C854 C853 H853 . . . 119.3 ?
C853 C854 C855 . . . 119.5(6) ?
C853 C854 H854 . . . 119.9 ?
C855 C854 H854 . . . 120.6 ?
C854 C855 C856 . . . 120.7(5) ?
C854 C855 H855 . . . 119.7 ?
C856 C855 H855 . . . 119.6 ?
C851 C856 C855 . . . 120.3(5) ?
C851 C856 H856 . . . 119.9 ?
C855 C856 H856 . . . 119.9 ?
Nd3 N91 N92 . . . 73.1(2) ?
Nd3 N91 C95 . . . 171.1(3) ?
N92 N91 C95 . . . 107.7(4) ?
Nd3 N92 N91 . . . 73.4(2) ?
Nd3 N92 C93 . . . 172.2(3) ?
N91 N92 C93 . . . 109.0(4) ?
N92 C93 C931 . . . 123.6(5) ?
N92 C93 C94 . . . 108.7(4) ?
C931 C93 C94 . . . 127.7(4) ?
C93 C931 C932 . . . 121.7(4) ?
C93 C931 C936 . . . 120.3(5) ?
C932 C931 C936 . . . 117.9(5) ?
C931 C932 C933 . . . 120.3(5) ?
C931 C932 H932 . . . 119.2 ?
C933 C932 H932 . . . 120.5 ?
C932 C933 C934 . . . 121.2(6) ?
C932 C933 H933 . . . 119.1 ?
C934 C933 H933 . . . 119.7 ?
C933 C934 C935 . . . 119.6(5) ?
C933 C934 H934 . . . 121.0 ?
C935 C934 H934 . . . 119.4 ?
C934 C935 C936 . . . 120.3(5) ?
C934 C935 H935 . . . 119.7 ?
C936 C935 H935 . . . 119.9 ?
C931 C936 C935 . . . 120.7(5) ?
C931 C936 H936 . . . 119.1 ?
C935 C936 H936 . . . 120.2 ?
C93 C94 C95 . . . 105.4(5) ?
C93 C94 H94 . . . 127.6 ?
C95 C94 H94 . . . 126.9 ?
N91 C95 C94 . . . 109.2(5) ?
N91 C95 C951 . . . 122.6(4) ?
C94 C95 C951 . . . 128.1(5) ?
C95 C951 C952 . . . 122.7(5) ?
C95 C951 C956 . . . 119.3(5) ?
C952 C951 C956 . . . 117.9(5) ?
C951 C952 C953 . . . 120.9(5) ?
C951 C952 H952 . . . 119.4 ?
C953 C952 H952 . . . 119.7 ?
C952 C953 C954 . . . 120.0(6) ?
C952 C953 H953 . . . 120.2 ?
C954 C953 H953 . . . 119.8 ?
C953 C954 C955 . . . 119.7(6) ?
C953 C954 H954 . . . 120.4 ?
C955 C954 H954 . . . 119.9 ?
C954 C955 C956 . . . 120.0(6) ?
C954 C955 H955 . . . 120.1 ?
C956 C955 H955 . . . 119.9 ?
C951 C956 C955 . . . 121.3(6) ?
C951 C956 H956 . . . 119.7 ?
C955 C956 H956 . . . 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 N11 . . 2.370(4) ?
Nd1 N12 . . 2.471(4) ?
Nd1 N21 . . 2.421(4) ?
Nd1 N22 . . 2.403(4) ?
Nd1 N31 . . 2.513(5) ?
Nd1 N32 . . 2.608(4) ?
Nd1 N41 . . 2.639(4) ?
Nd1 N42 . . 2.657(4) ?
Nd1 C43 . . 2.937(5) ?
Nd1 C45 . . 2.916(5) ?
Nd2 N31 . . 2.910(4) ?
Nd2 N32 . . 2.562(4) ?
Nd2 N41 . . 2.463(4) ?
Nd2 N42 . . 2.792(5) ?
Nd2 N51 . . 2.399(4) ?
Nd2 N52 . . 2.399(5) ?
Nd2 N61 . . 2.536(4) ?
Nd2 N62 . . 2.810(4) ?
Nd2 N71 . . 2.604(4) ?
Nd2 N72 . . 2.462(4) ?
Nd3 N61 . . 2.647(4) ?
Nd3 N62 . . 2.520(4) ?
Nd3 N71 . . 2.664(4) ?
Nd3 N72 . . 2.697(4) ?
Nd3 C75 . . 2.930(5) ?
Nd3 N81 . . 2.385(4) ?
Nd3 N82 . . 2.403(4) ?
Nd3 N91 . . 2.416(4) ?
Nd3 N92 . . 2.412(4) ?
N11 N12 . . 1.376(6) ?
N11 C15 . . 1.350(7) ?
N12 C13 . . 1.348(6) ?
C13 C131 . . 1.477(7) ?
C13 C14 . . 1.392(8) ?
C131 C132 . . 1.382(8) ?
C131 C136 . . 1.412(7) ?
C132 C133 . . 1.399(8) ?
C132 H132 . . .956 ?
C133 C134 . . 1.389(9) ?
C133 H133 . . .954 ?
C134 C135 . . 1.377(10) ?
C134 H134 . . .968 ?
C135 C136 . . 1.379(9) ?
C135 H135 . . .973 ?
C136 H136 . . .959 ?
C14 C15 . . 1.388(7) ?
C14 H14 . . .960 ?
C15 C151 . . 1.464(8) ?
C151 C152 . . 1.398(8) ?
C151 C156 . . 1.415(9) ?
C152 C153 . . 1.357(9) ?
C152 H152 . . .966 ?
C153 C154 . . 1.386(12) ?
C153 H153 . . .970 ?
C154 C155 . . 1.379(10) ?
C154 H154 . . .960 ?
C155 C156 . . 1.385(10) ?
C155 H155 . . .965 ?
C156 H156 . . .962 ?
N21 N22 . . 1.387(6) ?
N21 C25 . . 1.350(7) ?
N22 C23 . . 1.347(6) ?
C23 C231 . . 1.467(7) ?
C23 C24 . . 1.389(8) ?
C231 C232 . . 1.404(8) ?
C231 C236 . . 1.386(7) ?
C232 C233 . . 1.391(8) ?
C232 H232 . . .950 ?
C233 C234 . . 1.395(8) ?
C233 H233 . . .965 ?
C234 C235 . . 1.355(9) ?
C234 H234 . . .965 ?
C235 C236 . . 1.415(9) ?
C235 H235 . . .959 ?
C236 H236 . . .965 ?
C24 C25 . . 1.396(8) ?
C24 H24 . . .968 ?
C25 C251 . . 1.476(8) ?
C251 C252 . . 1.369(9) ?
C251 C256 . . 1.389(9) ?
C252 C253 . . 1.402(9) ?
C252 H252 . . .960 ?
C253 C254 . . 1.363(9) ?
C253 H253 . . .966 ?
C254 C255 . . 1.389(12) ?
C254 H254 . . .959 ?
C255 C256 . . 1.390(11) ?
C255 H255 . . .969 ?
C256 H256 . . .971 ?
N31 N32 . . 1.397(5) ?
N31 C35 . . 1.361(7) ?
N32 C33 . . 1.366(6) ?
C332 C333 . . 1.390(8) ?
C332 C331 . . 1.407(9) ?
C332 H332 . . .949 ?
C333 C334 . . 1.374(9) ?
C333 H333 . . .969 ?
C334 C335 . . 1.388(10) ?
C334 H334 . . .952 ?
C335 C336 . . 1.388(8) ?
C335 H335 . . .962 ?
C336 C331 . . 1.398(8) ?
C336 H336 . . .960 ?
C34 C35 . . 1.396(7) ?
C34 C33 . . 1.376(7) ?
C34 H34 . . .961 ?
C35 C351 . . 1.459(7) ?
C351 C352 . . 1.389(8) ?
C351 C356 . . 1.399(9) ?
C352 C353 . . 1.379(9) ?
C352 H352 . . .959 ?
C353 C354 . . 1.374(11) ?
C353 H353 . . .960 ?
C354 C355 . . 1.382(10) ?
C354 H354 . . .961 ?
C355 C356 . . 1.375(8) ?
C355 H355 . . .960 ?
C356 H356 . . .968 ?
C33 C331 . . 1.469(7) ?
N41 N42 . . 1.382(6) ?
N41 C45 . . 1.358(6) ?
N42 C43 . . 1.363(7) ?
C43 C431 . . 1.476(8) ?
C43 C44 . . 1.406(7) ?
C431 C432 . . 1.396(8) ?
C431 C436 . . 1.403(10) ?
C432 C433 . . 1.377(11) ?
C432 H432 . . .965 ?
C433 C434 . . 1.402(14) ?
C433 H433 . . .965 ?
C434 C435 . . 1.365(13) ?
C434 H434 . . .974 ?
C435 C436 . . 1.374(11) ?
C435 H435 . . .972 ?
C436 H436 . . .965 ?
C44 C45 . . 1.392(8) ?
C44 H44 . . .954 ?
C45 C451 . . 1.485(7) ?
C451 C452 . . 1.375(8) ?
C451 C456 . . 1.397(7) ?
C452 C453 . . 1.389(8) ?
C452 H452 . . .962 ?
C453 C454 . . 1.398(9) ?
C453 H453 . . .956 ?
C454 C455 . . 1.383(10) ?
C454 H454 . . .955 ?
C455 C456 . . 1.394(8) ?
C455 H455 . . .969 ?
C456 H456 . . .963 ?
N51 N52 . . 1.388(6) ?
N51 C55 . . 1.363(7) ?
N52 C53 . . 1.360(8) ?
C53 C531 . . 1.485(10) ?
C53 C54 . . 1.394(8) ?
C531 C532 . . 1.367(9) ?
C531 C536 . . 1.406(11) ?
C532 C533 . . 1.380(12) ?
C532 H532 . . .987 ?
C533 C534 . . 1.400(15) ?
C533 H533 . . .995 ?
C534 C535 . . 1.386(14) ?
C534 H534 . . .969 ?
C535 C536 . . 1.382(14) ?
C535 H535 . . .963 ?
C536 H536 . . .976 ?
C54 C55 . . 1.403(9) ?
C54 H54 . . .957 ?
C55 C551 . . 1.475(8) ?
C551 C552 . . 1.378(9) ?
C551 C556 . . 1.403(8) ?
C552 C553 . . 1.392(9) ?
C552 H552 . . .967 ?
C553 C554 . . 1.362(10) ?
C553 H553 . . .980 ?
C554 C555 . . 1.349(11) ?
C554 H554 . . .970 ?
C555 C556 . . 1.411(10) ?
C555 H555 . . .959 ?
C556 H556 . . .961 ?
N61 N62 . . 1.406(6) ?
N61 C65 . . 1.358(6) ?
N62 C63 . . 1.357(6) ?
C63 C631 . . 1.468(8) ?
C63 C64 . . 1.384(8) ?
C631 C632 . . 1.393(9) ?
C631 C636 . . 1.401(9) ?
C632 C633 . . 1.371(10) ?
C632 H632 . . .959 ?
C633 C634 . . 1.405(11) ?
C633 H633 . . .978 ?
C634 C635 . . 1.366(11) ?
C634 H634 . . .960 ?
C635 C636 . . 1.377(10) ?
C635 H635 . . .959 ?
C636 H636 . . .968 ?
C64 C65 . . 1.379(8) ?
C64 H64 . . .963 ?
C65 C651 . . 1.479(8) ?
C651 C652 . . 1.371(9) ?
C651 C656 . . 1.404(7) ?
C652 C653 . . 1.396(10) ?
C652 H652 . . .965 ?
C653 C654 . . 1.382(9) ?
C653 H653 . . .980 ?
C654 C655 . . 1.379(12) ?
C654 H654 . . .963 ?
C655 C656 . . 1.384(10) ?
C655 H655 . . .952 ?
C656 H656 . . .971 ?
N71 N72 . . 1.390(6) ?
N71 C75 . . 1.359(6) ?
N72 C73 . . 1.363(6) ?
C73 C731 . . 1.479(8) ?
C73 C74 . . 1.383(7) ?
C731 C732 . . 1.380(7) ?
C731 C736 . . 1.403(8) ?
C732 C733 . . 1.402(9) ?
C732 H732 . . .957 ?
C733 C734 . . 1.347(9) ?
C733 H733 . . .955 ?
C734 C735 . . 1.355(9) ?
C734 H734 . . .971 ?
C735 C736 . . 1.399(10) ?
C735 H735 . . .965 ?
C736 H736 . . .960 ?
C74 C75 . . 1.404(8) ?
C74 H74 . . .960 ?
C75 C751 . . 1.477(7) ?
C751 C752 . . 1.390(9) ?
C751 C756 . . 1.387(7) ?
C752 C753 . . 1.372(9) ?
C752 H752 . . .970 ?
C753 C754 . . 1.376(10) ?
C753 H753 . . .956 ?
C754 C755 . . 1.394(12) ?
C754 H754 . . .965 ?
C755 C756 . . 1.385(9) ?
C755 H755 . . .969 ?
C756 H756 . . .959 ?
N81 N82 . . 1.383(6) ?
N81 C85 . . 1.353(6) ?
N82 C83 . . 1.360(6) ?
C83 C831 . . 1.458(7) ?
C83 C84 . . 1.404(6) ?
C831 C832 . . 1.396(7) ?
C831 C836 . . 1.401(8) ?
C832 C833 . . 1.381(8) ?
C832 H832 . . .959 ?
C833 C834 . . 1.407(9) ?
C833 H833 . . .956 ?
C834 C835 . . 1.381(8) ?
C834 H834 . . .959 ?
C835 C836 . . 1.375(8) ?
C835 H835 . . .955 ?
C836 H836 . . .960 ?
C84 C85 . . 1.396(8) ?
C84 H84 . . .957 ?
C85 C851 . . 1.445(7) ?
C851 C852 . . 1.391(8) ?
C851 C856 . . 1.418(7) ?
C852 C853 . . 1.373(9) ?
C852 H852 . . .960 ?
C853 C854 . . 1.390(9) ?
C853 H853 . . .967 ?
C854 C855 . . 1.367(9) ?
C854 H854 . . .967 ?
C855 C856 . . 1.385(8) ?
C855 H855 . . .956 ?
C856 H856 . . .958 ?
N91 N92 . . 1.389(6) ?
N91 C95 . . 1.346(7) ?
N92 C93 . . 1.338(6) ?
C93 C931 . . 1.467(7) ?
C93 C94 . . 1.406(8) ?
C931 C932 . . 1.402(8) ?
C931 C936 . . 1.411(7) ?
C932 C933 . . 1.388(8) ?
C932 H932 . . .955 ?
C933 C934 . . 1.377(8) ?
C933 H933 . . .963 ?
C934 C935 . . 1.381(9) ?
C934 H934 . . .962 ?
C935 C936 . . 1.389(8) ?
C935 H935 . . .957 ?
C936 H936 . . .966 ?
C94 C95 . . 1.403(7) ?
C94 H94 . . .957 ?
C95 C951 . . 1.471(7) ?
C951 C952 . . 1.386(7) ?
C951 C956 . . 1.402(8) ?
C952 C953 . . 1.380(8) ?
C952 H952 . . .964 ?
C953 C954 . . 1.388(9) ?
C953 H953 . . .958 ?
C954 C955 . . 1.380(9) ?
C954 H954 . . .961 ?
C955 C956 . . 1.366(9) ?
C955 H955 . . .959 ?
C956 H956 . . .965 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
