#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014051.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_7014051
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            'C90 H66 Er2 N12'
_chemical_formula_weight         1650.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.217(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.770(2)
_cell_length_b                   19.056(3)
_cell_length_c                   30.256(5)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     7287(2)
_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  .051
_diffrn_reflns_av_sigmaI/netI    .067
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69257
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       bar
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         2.113
_refine_diff_density_min         -1.036
_refine_ls_goodness_of_fit_all   1.957
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     919
_refine_ls_number_reflns         11837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .147
_refine_ls_R_factor_gt           .07
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .192
_refine_ls_wR_factor_ref         .082
_reflns_d_resolution_high        .728
_reflns_d_resolution_low         16.025
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -39
_reflns_number_gt                11167
_reflns_number_total             17511
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b400541d.txt
_cod_data_source_block           ag88er
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_database_code               7014051
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+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
Er1 .18784(3) .30565(2) .367409(14) .02344(18) Uani ? ? 1.00000 ? ?
Er2 .42582(3) .20452(2) .366490(14) .0250(2) Uani ? ? 1.00000 ? ?
N11 .1499(6) .3733(4) .4249(3) .029(4) Uani ? ? 1.00000 ? ?
N12 .1739(7) .4181(4) .3914(3) .031(4) Uani ? ? 1.00000 ? ?
C13 .1644(7) .4862(5) .4061(3) .028(4) Uani ? ? 1.00000 ? ?
C131 .1973(8) .5439(5) .3791(4) .031(4) Uani ? ? 1.00000 ? ?
C132 .2460(9) .5315(6) .3408(4) .040(6) Uani ? ? 1.00000 ? ?
C133 .2796(10) .5882(6) .3177(4) .045(6) Uani ? ? 1.00000 ? ?
C134 .2622(11) .6558(6) .3307(4) .048(6) Uani ? ? 1.00000 ? ?
C135 .2156(10) .6687(5) .3687(4) .040(5) Uani ? ? 1.00000 ? ?
C136 .1803(9) .6132(5) .3919(4) .040(5) Uani ? ? 1.00000 ? ?
C14 .1371(8) .4826(5) .4486(3) .030(4) Uani ? ? 1.00000 ? ?
C15 .1289(8) .4125(5) .4596(3) .029(4) Uani ? ? 1.00000 ? ?
C151 .1086(9) .3800(5) .5016(4) .038(5) Uani ? ? 1.00000 ? ?
C152 .0849(13) .3091(6) .5040(4) .057(7) Uani ? ? 1.00000 ? ?
C153 .0748(15) .2770(7) .5439(5) .071(9) Uani ? ? 1.00000 ? ?
C154 .0826(12) .3165(8) .5824(5) .059(8) Uani ? ? 1.00000 ? ?
C155 .1040(13) .3865(8) .5812(4) .061(8) Uani ? ? 1.00000 ? ?
C156 .1149(11) .4179(6) .5414(4) .049(6) Uani ? ? 1.00000 ? ?
N21 .0670(7) .3081(4) .3051(3) .030(4) Uani ? ? 1.00000 ? ?
N22 .0252(7) .2657(4) .3359(3) .031(4) Uani ? ? 1.00000 ? ?
C23 -.0584(8) .2328(5) .3134(4) .032(5) Uani ? ? 1.00000 ? ?
C231 -.1205(9) .1837(5) .3359(4) .040(5) Uani ? ? 1.00000 ? ?
C232 -.1026(9) .1763(6) .3834(4) .046(6) Uani ? ? 1.00000 ? ?
C233 -.1695(11) .1300(7) .4045(6) .063(7) Uani ? ? 1.00000 ? ?
C234 -.2476(10) .0911(7) .3780(6) .062(7) Uani ? ? 1.00000 ? ?
C235 -.2604(12) .0967(7) .3341(7) .072(9) Uani ? ? 1.00000 ? ?
C236 -.1988(9) .1415(6) .3131(5) .046(6) Uani ? ? 1.00000 ? ?
C24 -.0748(8) .2545(6) .2691(4) .037(5) Uani ? ? 1.00000 ? ?
C25 .0070(8) .3028(5) .2654(3) .033(5) Uani ? ? 1.00000 ? ?
C251 .0312(8) .3448(6) .2267(3) .033(5) Uani ? ? 1.00000 ? ?
C252 .0892(10) .4038(6) .2345(4) .043(6) Uani ? ? 1.00000 ? ?
C253 .1150(10) .4454(7) .1991(5) .052(7) Uani ? ? 1.00000 ? ?
C254 .0758(12) .4270(8) .1563(4) .059(8) Uani ? ? 1.00000 ? ?
C255 .0173(13) .3662(10) .1473(4) .070(9) Uani ? ? 1.00000 ? ?
C256 -.0048(11) .3247(8) .1830(4) .057(7) Uani ? ? 1.00000 ? ?
N31 .3524(7) .3254(4) .3400(3) .032(4) Uani ? ? 1.00000 ? ?
N32 .3794(7) .3225(4) .3866(3) .030(4) Uani ? ? 1.00000 ? ?
C33 .4497(8) .3768(5) .3989(4) .037(5) Uani ? ? 1.00000 ? ?
C331 .4865(10) .3870(6) .4456(4) .047(6) Uani ? ? 1.00000 ? ?
C332 .4327(12) .3595(8) .4781(4) .059(8) Uani ? ? 1.00000 ? ?
C333 .4595(16) .3712(11) .5232(6) .085(12) Uani ? ? 1.00000 ? ?
C334 .5523(18) .4092(13) .5363(6) .096(14) Uani ? ? 1.00000 ? ?
C335 .6107(15) .4352(11) .5063(8) .098(14) Uani ? ? 1.00000 ? ?
C336 .5802(12) .4236(8) .4609(6) .070(9) Uani ? ? 1.00000 ? ?
C34 .4680(7) .4102(4) .3605(4) .036(5) Uani ? ? 1.00000 ? ?
C35 .4089(8) .3790(5) .3244(4) .032(5) Uani ? ? 1.00000 ? ?
C351 .4006(9) .3917(6) .2759(4) .042(6) Uani ? ? 1.00000 ? ?
C352 .3459(10) .3497(6) .2457(4) .047(6) Uani ? ? 1.00000 ? ?
C353 .3415(12) .3598(8) .2010(5) .058(8) Uani ? ? 1.00000 ? ?
C354 .3973(12) .4137(9) .1856(5) .061(8) Uani ? ? 1.00000 ? ?
C355 .4544(13) .4583(8) .2152(6) .068(9) Uani ? ? 1.00000 ? ?
C356 .4564(10) .4482(7) .2602(5) .052(7) Uani ? ? 1.00000 ? ?
N41 .2514(6) .1880(4) .3968(2) .027(4) Uani ? ? 1.00000 ? ?
N42 .2391(7) .1850(4) .3487(3) .031(4) Uani ? ? 1.00000 ? ?
C43 .1705(8) .1335(4) .3364(3) .029(4) Uani ? ? 1.00000 ? ?
C431 .1346(8) .1202(5) .2887(3) .029(4) Uani ? ? 1.00000 ? ?
C432 .1737(8) .1606(6) .2568(4) .037(5) Uani ? ? 1.00000 ? ?
C433 .1330(10) .1546(7) .2129(4) .049(7) Uani ? ? 1.00000 ? ?
C434 .0535(10) .1085(7) .1991(4) .048(6) Uani ? ? 1.00000 ? ?
C435 .0129(10) .0661(7) .2316(5) .052(7) Uani ? ? 1.00000 ? ?
C436 .0553(9) .0726(6) .2760(4) .043(6) Uani ? ? 1.00000 ? ?
C44 .1387(7) .1007(4) .3734(3) .0225(16) Uiso ? ? 1.00000 ? ?
C45 .1953(7) .1336(5) .4087(4) .032(5) Uani ? ? 1.00000 ? ?
C451 .1970(8) .1238(5) .4592(3) .033(5) Uani ? ? 1.00000 ? ?
C452 .2794(10) .1477(7) .4901(4) .048(7) Uani ? ? 1.00000 ? ?
C453 .2813(11) .1386(8) .5353(4) .058(8) Uani ? ? 1.00000 ? ?
C454 .2007(12) .0971(8) .5509(4) .058(8) Uani ? ? 1.00000 ? ?
C455 .1214(14) .0754(8) .5217(5) .068(9) Uani ? ? 1.00000 ? ?
C456 .1137(10) .0858(6) .4749(4) .047(6) Uani ? ? 1.00000 ? ?
N51 .4985(7) .2035(4) .3026(3) .031(4) Uani ? ? 1.00000 ? ?
N52 .5632(7) .2446(4) .3330(3) .033(4) Uani ? ? 1.00000 ? ?
C53 .6301(9) .2820(5) .3123(4) .037(5) Uani ? ? 1.00000 ? ?
C531 .7102(8) .3298(5) .3357(4) .041(6) Uani ? ? 1.00000 ? ?
C532 .7420(10) .3240(7) .3819(4) .048(3) Uiso ? ? 1.00000 ? ?
C533 .8172(11) .3661(8) .4025(5) .058(8) Uani ? ? 1.00000 ? ?
C534 .8691(11) .4146(9) .3818(6) .076(10) Uani ? ? 1.00000 ? ?
C535 .8382(10) .4214(7) .3343(6) .061(8) Uani ? ? 1.00000 ? ?
C536 .7568(11) .3796(6) .3128(5) .054(7) Uani ? ? 1.00000 ? ?
C54 .6104(8) .2662(6) .2667(4) .037(5) Uani ? ? 1.00000 ? ?
C55 .5271(8) .2164(5) .2618(3) .030(4) Uani ? ? 1.00000 ? ?
C551 .4751(9) .1837(6) .2209(4) .041(6) Uani ? ? 1.00000 ? ?
C552 .4179(11) .1217(7) .2231(4) .053(7) Uani ? ? 1.00000 ? ?
C553 .3695(12) .0879(9) .1836(6) .073(10) Uani ? ? 1.00000 ? ?
C554 .3752(13) .1193(11) .1439(5) .077(11) Uani ? ? 1.00000 ? ?
C555 .4305(13) .1806(9) .1405(4) .067(9) Uani ? ? 1.00000 ? ?
C556 .4776(12) .2127(8) .1790(4) .058(7) Uani ? ? 1.00000 ? ?
N61 .4483(7) .0930(4) .3925(3) .035(4) Uani ? ? 1.00000 ? ?
N62 .5111(6) .1364(4) .4207(3) .028(4) Uani ? ? 1.00000 ? ?
C63 .5662(8) .0961(6) .4531(3) .033(5) Uani ? ? 1.00000 ? ?
C631 .6510(9) .1273(7) .4867(4) .043(6) Uani ? ? 1.00000 ? ?
C632 .6569(12) .2003(8) .4904(4) .061(8) Uani ? ? 1.00000 ? ?
C633 .7397(14) .2307(9) .5198(6) .072(10) Uani ? ? 1.00000 ? ?
C634 .8149(13) .1867(11) .5445(6) .080(11) Uani ? ? 1.00000 ? ?
C635 .8076(13) .1151(10) .5411(5) .072(10) Uani ? ? 1.00000 ? ?
C636 .7232(11) .0851(8) .5122(4) .058(8) Uani ? ? 1.00000 ? ?
C64 .5371(8) .0264(5) .4465(3) .035(5) Uani ? ? 1.00000 ? ?
C65 .4636(9) .0258(5) .4084(3) .034(5) Uani ? ? 1.00000 ? ?
C651 .4014(8) -.0313(5) .3841(4) .038(6) Uani ? ? 1.00000 ? ?
C652 .3300(11) -.0218(6) .3465(4) .046(6) Uani ? ? 1.00000 ? ?
C653 .2712(11) -.0761(6) .3250(5) .054(7) Uani ? ? 1.00000 ? ?
C654 .2913(11) -.1439(6) .3403(5) .052(7) Uani ? ? 1.00000 ? ?
C655 .3628(12) -.1569(5) .3770(6) .056(7) Uani ? ? 1.00000 ? ?
C656 .4194(11) -.1018(6) .4003(5) .053(7) Uani ? ? 1.00000 ? ?
H132 .25467 .48469 .32988 .04900 Uiso ? ? 1.00000 ? ?
H133 .31471 .57997 .29236 .06200 Uiso ? ? 1.00000 ? ?
H134 .28550 .69449 .31399 .05800 Uiso ? ? 1.00000 ? ?
H135 .20847 .71672 .37901 .05400 Uiso ? ? 1.00000 ? ?
H136 .14518 .62243 .41776 .04500 Uiso ? ? 1.00000 ? ?
H14 .12654 .52185 .46809 .03700 Uiso ? ? 1.00000 ? ?
H152 .08010 .28138 .47728 .06100 Uiso ? ? 1.00000 ? ?
H153 .05719 .22751 .54363 .08300 Uiso ? ? 1.00000 ? ?
H154 .08070 .29432 .61048 .07700 Uiso ? ? 1.00000 ? ?
H155 .10463 .41407 .60829 .07500 Uiso ? ? 1.00000 ? ?
H156 .12772 .46806 .54007 .05600 Uiso ? ? 1.00000 ? ?
H232 -.04580 .20142 .40092 .05200 Uiso ? ? 1.00000 ? ?
H233 -.15954 .12508 .43562 .08300 Uiso ? ? 1.00000 ? ?
H234 -.28996 .06193 .39392 .06600 Uiso ? ? 1.00000 ? ?
H235 -.31976 .06894 .31779 .08400 Uiso ? ? 1.00000 ? ?
H236 -.21096 .14436 .27953 .05300 Uiso ? ? 1.00000 ? ?
H24 -.13008 .23973 .24634 .04400 Uiso ? ? 1.00000 ? ?
H252 .11508 .41640 .26486 .05700 Uiso ? ? 1.00000 ? ?
H253 .15960 .48721 .20547 .07300 Uiso ? ? 1.00000 ? ?
H254 .09181 .45529 .13224 .06900 Uiso ? ? 1.00000 ? ?
H255 -.00999 .35590 .11719 .07600 Uiso ? ? 1.00000 ? ?
H256 -.04553 .28152 .17717 .07100 Uiso ? ? 1.00000 ? ?
H332 .37739 .32928 .46709 .07300 Uiso ? ? 1.00000 ? ?
H333 .41457 .35336 .54364 .09900 Uiso ? ? 1.00000 ? ?
H334 .56846 .41810 .57026 .11600 Uiso ? ? 1.00000 ? ?
H335 .67251 .45824 .51700 .11800 Uiso ? ? 1.00000 ? ?
H336 .62421 .44054 .43907 .08300 Uiso ? ? 1.00000 ? ?
H34 .51296 .44987 .36032 .04000 Uiso ? ? 1.00000 ? ?
H352 .30349 .31188 .25600 .05800 Uiso ? ? 1.00000 ? ?
H353 .30174 .33022 .17961 .06700 Uiso ? ? 1.00000 ? ?
H354 .39575 .41907 .15400 .07600 Uiso ? ? 1.00000 ? ?
H355 .49054 .49646 .20404 .08000 Uiso ? ? 1.00000 ? ?
H356 .49599 .48001 .28122 .07200 Uiso ? ? 1.00000 ? ?
H432 .23243 .19239 .26515 .04500 Uiso ? ? 1.00000 ? ?
H433 .16084 .18243 .18975 .06400 Uiso ? ? 1.00000 ? ?
H434 .02182 .10375 .16825 .06300 Uiso ? ? 1.00000 ? ?
H435 -.04596 .03355 .22257 .06200 Uiso ? ? 1.00000 ? ?
H436 .03395 .04213 .29841 .05300 Uiso ? ? 1.00000 ? ?
H44 .08645 .06466 .37408 .03000 Uiso ? ? 1.00000 ? ?
H452 .33414 .17314 .47869 .06700 Uiso ? ? 1.00000 ? ?
H453 .33990 .15902 .55615 .07700 Uiso ? ? 1.00000 ? ?
H454 .20174 .08633 .58175 .07700 Uiso ? ? 1.00000 ? ?
H455 .06576 .04907 .53294 .08100 Uiso ? ? 1.00000 ? ?
H456 .05818 .06725 .45389 .06000 Uiso ? ? 1.00000 ? ?
H532 .71005 .28787 .39771 .07100 Uiso ? ? 1.00000 ? ?
H533 .83614 .35894 .43517 .06600 Uiso ? ? 1.00000 ? ?
H534 .92200 .44101 .40052 .08800 Uiso ? ? 1.00000 ? ?
H535 .87221 .45593 .31668 .07400 Uiso ? ? 1.00000 ? ?
H536 .73421 .38552 .28152 .06200 Uiso ? ? 1.00000 ? ?
H54 .64879 .28500 .24357 .04800 Uiso ? ? 1.00000 ? ?
H552 .40913 .10063 .25284 .07000 Uiso ? ? 1.00000 ? ?
H553 .32763 .04378 .18442 .09200 Uiso ? ? 1.00000 ? ?
H554 .34676 .09700 .11630 .08500 Uiso ? ? 1.00000 ? ?
H555 .43353 .20156 .11201 .08500 Uiso ? ? 1.00000 ? ?
H556 .51660 .25612 .17692 .07700 Uiso ? ? 1.00000 ? ?
H632 .60666 .23023 .47343 .07100 Uiso ? ? 1.00000 ? ?
H633 .74835 .28198 .52183 .09600 Uiso ? ? 1.00000 ? ?
H634 .86972 .20775 .56506 .09700 Uiso ? ? 1.00000 ? ?
H635 .86218 .08562 .55806 .08800 Uiso ? ? 1.00000 ? ?
H636 .71641 .03533 .50998 .06700 Uiso ? ? 1.00000 ? ?
H64 .56360 -.01303 .46461 .04300 Uiso ? ? 1.00000 ? ?
H652 .32067 .02410 .33422 .05800 Uiso ? ? 1.00000 ? ?
H653 .21737 -.06714 .30032 .06600 Uiso ? ? 1.00000 ? ?
H654 .25478 -.18265 .32508 .05900 Uiso ? ? 1.00000 ? ?
H655 .37577 -.20423 .38701 .06300 Uiso ? ? 1.00000 ? ?
H656 .47137 -.11080 .42668 .06900 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 ? 0 360 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 264 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Er ? 0 8 -.723 4.958 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 48 .004 .003 '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
Er2 Er1 N11 . . . 125.6(2) ?
Er2 Er1 N12 . . . 127.6(2) ?
Er2 Er1 N21 . . . 118.8(2) ?
Er2 Er1 N22 . . . 122.4(2) ?
Er2 Er1 N31 . . . 45.50(18) ?
Er2 Er1 N32 . . . 42.09(17) ?
Er2 Er1 N41 . . . 44.98(18) ?
Er2 Er1 N42 . . . 41.5(2) ?
N11 Er1 N12 . . . 35.7(3) ?
N11 Er1 N21 . . . 115.6(3) ?
N11 Er1 N22 . . . 103.1(3) ?
N11 Er1 N31 . . . 118.0(3) ?
N11 Er1 N32 . . . 93.4(3) ?
N11 Er1 N41 . . . 109.2(3) ?
N11 Er1 N42 . . . 142.5(3) ?
N12 Er1 N21 . . . 99.8(3) ?
N12 Er1 N22 . . . 109.7(3) ?
N12 Er1 N31 . . . 94.3(3) ?
N12 Er1 N32 . . . 85.5(3) ?
N12 Er1 N41 . . . 139.9(3) ?
N12 Er1 N42 . . . 168.8(3) ?
N21 Er1 N22 . . . 35.7(3) ?
N21 Er1 N31 . . . 103.6(3) ?
N21 Er1 N32 . . . 137.2(3) ?
N21 Er1 N41 . . . 117.6(3) ?
N21 Er1 N42 . . . 90.0(3) ?
N22 Er1 N31 . . . 134.2(3) ?
N22 Er1 N32 . . . 163.2(3) ?
N22 Er1 N41 . . . 94.5(3) ?
N22 Er1 N42 . . . 81.4(3) ?
N31 Er1 N32 . . . 33.7(3) ?
N31 Er1 N41 . . . 90.5(3) ?
N31 Er1 N42 . . . 78.1(3) ?
N32 Er1 N41 . . . 76.8(2) ?
N32 Er1 N42 . . . 83.6(3) ?
N41 Er1 N42 . . . 33.7(3) ?
Er1 Er2 N31 . . . 41.7(2) ?
Er1 Er2 N32 . . . 42.7(2) ?
Er1 Er2 N41 . . . 44.03(18) ?
Er1 Er2 N42 . . . 43.26(19) ?
Er1 Er2 N51 . . . 117.4(2) ?
Er1 Er2 N52 . . . 121.9(2) ?
Er1 Er2 N61 . . . 124.3(2) ?
Er1 Er2 N62 . . . 128.7(2) ?
N31 Er2 N32 . . . 32.5(3) ?
N31 Er2 N41 . . . 85.7(3) ?
N31 Er2 N42 . . . 76.3(3) ?
N31 Er2 N51 . . . 85.2(3) ?
N31 Er2 N52 . . . 80.2(3) ?
N31 Er2 N61 . . . 165.7(3) ?
N31 Er2 N62 . . . 149.6(3) ?
N32 Er2 N41 . . . 76.5(3) ?
N32 Er2 N42 . . . 86.0(3) ?
N32 Er2 N51 . . . 111.6(3) ?
N32 Er2 N52 . . . 91.8(3) ?
N32 Er2 N61 . . . 143.5(3) ?
N32 Er2 N62 . . . 117.6(3) ?
N41 Er2 N42 . . . 33.8(3) ?
N41 Er2 N51 . . . 142.5(3) ?
N41 Er2 N52 . . . 165.9(3) ?
N41 Er2 N61 . . . 80.4(3) ?
N41 Er2 N62 . . . 91.3(3) ?
N42 Er2 N51 . . . 108.8(3) ?
N42 Er2 N52 . . . 139.2(3) ?
N42 Er2 N61 . . . 90.3(3) ?
N42 Er2 N62 . . . 115.9(3) ?
N51 Er2 N52 . . . 35.6(3) ?
N51 Er2 N61 . . . 104.0(3) ?
N51 Er2 N62 . . . 113.8(3) ?
N52 Er2 N61 . . . 113.6(3) ?
N52 Er2 N62 . . . 101.2(3) ?
N61 Er2 N62 . . . 35.1(3) ?
Er1 N11 N12 . . . 72.4(5) ?
Er1 N11 C15 . . . 178.8(6) ?
N12 N11 C15 . . . 108.4(8) ?
Er1 N12 N11 . . . 72.0(5) ?
Er1 N12 C13 . . . 179.4(7) ?
N11 N12 C13 . . . 107.6(8) ?
N12 C13 C131 . . . 118.7(9) ?
N12 C13 C14 . . . 107.3(8) ?
C131 C13 C14 . . . 133.3(9) ?
C13 C131 C132 . . . 121.8(9) ?
C13 C131 C136 . . . 118.9(10) ?
C132 C131 C136 . . . 119.2(10) ?
C131 C132 C133 . . . 119.2(10) ?
C131 C132 H132 . . . 121.5 ?
C133 C132 H132 . . . 119.3 ?
C132 C133 C134 . . . 120.8(12) ?
C132 C133 H133 . . . 119.4 ?
C134 C133 H133 . . . 119.8 ?
C133 C134 C135 . . . 120.5(11) ?
C133 C134 H134 . . . 119.4 ?
C135 C134 H134 . . . 120.0 ?
C134 C135 C136 . . . 119.7(10) ?
C134 C135 H135 . . . 120.1 ?
C136 C135 H135 . . . 120.2 ?
C131 C136 C135 . . . 120.4(11) ?
C131 C136 H136 . . . 120.1 ?
C135 C136 H136 . . . 119.5 ?
C13 C14 C15 . . . 108.0(9) ?
C13 C14 H14 . . . 127.0 ?
C15 C14 H14 . . . 125.0 ?
N11 C15 C14 . . . 108.6(8) ?
N11 C15 C151 . . . 121.3(9) ?
C14 C15 C151 . . . 130.0(9) ?
C15 C151 C152 . . . 121.5(10) ?
C15 C151 C156 . . . 122.2(10) ?
C152 C151 C156 . . . 116.3(11) ?
C151 C152 C153 . . . 121.8(12) ?
C151 C152 H152 . . . 118.6 ?
C153 C152 H152 . . . 119.4 ?
C152 C153 C154 . . . 119.6(13) ?
C152 C153 H153 . . . 118.4 ?
C154 C153 H153 . . . 121.8 ?
C153 C154 C155 . . . 120.3(13) ?
C153 C154 H154 . . . 120.2 ?
C155 C154 H154 . . . 119.2 ?
C154 C155 C156 . . . 119.7(12) ?
C154 C155 H155 . . . 119.0 ?
C156 C155 H155 . . . 121.0 ?
C151 C156 C155 . . . 122.2(11) ?
C151 C156 H156 . . . 117.5 ?
C155 C156 H156 . . . 120.2 ?
Er1 N21 N22 . . . 73.3(4) ?
Er1 N21 C25 . . . 170.4(7) ?
N22 N21 C25 . . . 109.4(8) ?
Er1 N22 N21 . . . 71.0(5) ?
Er1 N22 C23 . . . 168.2(7) ?
N21 N22 C23 . . . 106.6(8) ?
N22 C23 C231 . . . 120.7(9) ?
N22 C23 C24 . . . 110.5(9) ?
C231 C23 C24 . . . 128.7(9) ?
C23 C231 C232 . . . 120.9(9) ?
C23 C231 C236 . . . 122.8(11) ?
C232 C231 C236 . . . 116.3(11) ?
C231 C232 C233 . . . 119.1(11) ?
C231 C232 H232 . . . 120.2 ?
C233 C232 H232 . . . 120.6 ?
C232 C233 C234 . . . 119.4(15) ?
C232 C233 H233 . . . 120.2 ?
C234 C233 H233 . . . 120.4 ?
C233 C234 C235 . . . 120.6(15) ?
C233 C234 H234 . . . 115.5 ?
C235 C234 H234 . . . 123.9 ?
C234 C235 C236 . . . 121.2(14) ?
C234 C235 H235 . . . 115.6 ?
C236 C235 H235 . . . 123.0 ?
C231 C236 C235 . . . 123.3(14) ?
C231 C236 H236 . . . 117.8 ?
C235 C236 H236 . . . 118.9 ?
C23 C24 C25 . . . 105.1(9) ?
C23 C24 H24 . . . 126.9 ?
C25 C24 H24 . . . 127.9 ?
N21 C25 C24 . . . 108.3(9) ?
N21 C25 C251 . . . 120.8(9) ?
C24 C25 C251 . . . 130.9(9) ?
C25 C251 C252 . . . 118.7(9) ?
C25 C251 C256 . . . 121.5(10) ?
C252 C251 C256 . . . 119.8(11) ?
C251 C252 C253 . . . 121.1(11) ?
C251 C252 H252 . . . 118.9 ?
C253 C252 H252 . . . 119.9 ?
C252 C253 C254 . . . 118.8(12) ?
C252 C253 H253 . . . 120.1 ?
C254 C253 H253 . . . 121.1 ?
C253 C254 C255 . . . 121.0(13) ?
C253 C254 H254 . . . 119.4 ?
C255 C254 H254 . . . 119.6 ?
C254 C255 C256 . . . 118.9(12) ?
C254 C255 H255 . . . 118.5 ?
C256 C255 H255 . . . 122.5 ?
C251 C256 C255 . . . 120.2(13) ?
C251 C256 H256 . . . 120.0 ?
C255 C256 H256 . . . 119.8 ?
Er1 N31 Er2 . . . 92.8(3) ?
Er1 N31 N32 . . . 75.3(5) ?
Er1 N31 C35 . . . 140.0(6) ?
Er2 N31 N32 . . . 68.0(4) ?
Er2 N31 C35 . . . 126.0(6) ?
N32 N31 C35 . . . 108.0(7) ?
Er1 N32 Er2 . . . 95.2(3) ?
Er1 N32 N31 . . . 71.0(5) ?
Er1 N32 C33 . . . 138.3(6) ?
Er2 N32 N31 . . . 79.5(5) ?
Er2 N32 C33 . . . 126.0(7) ?
N31 N32 C33 . . . 107.2(8) ?
N32 C33 C331 . . . 118.3(10) ?
N32 C33 C34 . . . 107.5(9) ?
C331 C33 C34 . . . 134.2(10) ?
C33 C331 C332 . . . 121.5(11) ?
C33 C331 C336 . . . 122.4(13) ?
C332 C331 C336 . . . 116.1(13) ?
C331 C332 C333 . . . 124.5(15) ?
C331 C332 H332 . . . 114.0 ?
C333 C332 H332 . . . 121.4 ?
C332 C333 C334 . . . 116.5(18) ?
C332 C333 H333 . . . 119.5 ?
C334 C333 H333 . . . 124.0 ?
C333 C334 C335 . . . 121.8(18) ?
C333 C334 H334 . . . 114 ?
C335 C334 H334 . . . 124 ?
C334 C335 C336 . . . 120.2(18) ?
C334 C335 H335 . . . 118 ?
C336 C335 H335 . . . 122 ?
C331 C336 C335 . . . 120.7(16) ?
C331 C336 H336 . . . 118.9 ?
C335 C336 H336 . . . 120.4 ?
C33 C34 C35 . . . 109.4(9) ?
C33 C34 H34 . . . 123.3 ?
C35 C34 H34 . . . 127.3 ?
N31 C35 C34 . . . 107.8(9) ?
N31 C35 C351 . . . 119.8(9) ?
C34 C35 C351 . . . 132.4(10) ?
C35 C351 C352 . . . 122.6(11) ?
C35 C351 C356 . . . 119.4(10) ?
C352 C351 C356 . . . 117.9(11) ?
C351 C352 C353 . . . 122.6(12) ?
C351 C352 H352 . . . 118.9 ?
C353 C352 H352 . . . 118.4 ?
C352 C353 C354 . . . 119.7(13) ?
C352 C353 H353 . . . 122.4 ?
C354 C353 H353 . . . 117.8 ?
C353 C354 C355 . . . 119.9(14) ?
C353 C354 H354 . . . 118.8 ?
C355 C354 H354 . . . 121.3 ?
C354 C355 C356 . . . 119.7(15) ?
C354 C355 H355 . . . 119.0 ?
C356 C355 H355 . . . 121.4 ?
C351 C356 C355 . . . 120.2(12) ?
C351 C356 H356 . . . 120.0 ?
C355 C356 H356 . . . 119.9 ?
Er1 N41 Er2 . . . 91.0(3) ?
Er1 N41 N42 . . . 72.2(4) ?
Er1 N41 C45 . . . 129.0(6) ?
Er2 N41 N42 . . . 67.5(5) ?
Er2 N41 C45 . . . 136.3(6) ?
N42 N41 C45 . . . 104.8(7) ?
Er1 N42 Er2 . . . 95.2(3) ?
Er1 N42 N41 . . . 74.1(5) ?
Er1 N42 C43 . . . 124.2(7) ?
Er2 N42 N41 . . . 78.8(4) ?
Er2 N42 C43 . . . 140.4(7) ?
N41 N42 C43 . . . 106.6(8) ?
N42 C43 C431 . . . 120.1(9) ?
N42 C43 C44 . . . 111.2(8) ?
C431 C43 C44 . . . 128.6(8) ?
C43 C431 C432 . . . 119.7(8) ?
C43 C431 C436 . . . 120.3(9) ?
C432 C431 C436 . . . 119.7(9) ?
C431 C432 C433 . . . 120.7(10) ?
C431 C432 H432 . . . 120.5 ?
C433 C432 H432 . . . 118.8 ?
C432 C433 C434 . . . 121.1(12) ?
C432 C433 H433 . . . 121.5 ?
C434 C433 H433 . . . 117.4 ?
C433 C434 C435 . . . 118.9(11) ?
C433 C434 H434 . . . 123.1 ?
C435 C434 H434 . . . 118.0 ?
C434 C435 C436 . . . 119.3(11) ?
C434 C435 H435 . . . 120.3 ?
C436 C435 H435 . . . 120.4 ?
C431 C436 C435 . . . 120.3(11) ?
C431 C436 H436 . . . 118.1 ?
C435 C436 H436 . . . 121.5 ?
C43 C44 C45 . . . 104.0(8) ?
C43 C44 H44 . . . 128.6 ?
C45 C44 H44 . . . 127.3 ?
N41 C45 C44 . . . 113.0(9) ?
N41 C45 C451 . . . 115.5(8) ?
C44 C45 C451 . . . 131.2(9) ?
C45 C451 C452 . . . 122.3(10) ?
C45 C451 C456 . . . 119.3(9) ?
C452 C451 C456 . . . 118.3(10) ?
C451 C452 C453 . . . 122.4(12) ?
C451 C452 H452 . . . 116.7 ?
C453 C452 H452 . . . 120.8 ?
C452 C453 C454 . . . 119.0(12) ?
C452 C453 H453 . . . 119.3 ?
C454 C453 H453 . . . 121.6 ?
C453 C454 C455 . . . 118.3(13) ?
C453 C454 H454 . . . 122.2 ?
C455 C454 H454 . . . 119.5 ?
C454 C455 C456 . . . 124.4(15) ?
C454 C455 H455 . . . 117.4 ?
C456 C455 H455 . . . 118.2 ?
C451 C456 C455 . . . 117.2(11) ?
C451 C456 H456 . . . 119.1 ?
C455 C456 H456 . . . 123.7 ?
Er2 N51 N52 . . . 72.8(5) ?
Er2 N51 C55 . . . 166.4(7) ?
N52 N51 C55 . . . 106.8(8) ?
Er2 N52 N51 . . . 71.5(5) ?
Er2 N52 C53 . . . 166.4(7) ?
N51 N52 C53 . . . 110.4(8) ?
N52 C53 C531 . . . 123.4(10) ?
N52 C53 C54 . . . 108.2(9) ?
C531 C53 C54 . . . 128.5(11) ?
C53 C531 C532 . . . 120.8(11) ?
C53 C531 C536 . . . 120.7(12) ?
C532 C531 C536 . . . 118.5(11) ?
C531 C532 C533 . . . 120.2(12) ?
C531 C532 H532 . . . 117.9 ?
C533 C532 H532 . . . 121.8 ?
C532 C533 C534 . . . 124.5(14) ?
C532 C533 H533 . . . 116.0 ?
C534 C533 H533 . . . 119.5 ?
C533 C534 C535 . . . 116.4(13) ?
C533 C534 H534 . . . 115.9 ?
C535 C534 H534 . . . 127.7 ?
C534 C535 C536 . . . 119.5(14) ?
C534 C535 H535 . . . 121.3 ?
C536 C535 H535 . . . 119.1 ?
C531 C536 C535 . . . 120.9(14) ?
C531 C536 H536 . . . 119.6 ?
C535 C536 H536 . . . 119.5 ?
C53 C54 C55 . . . 105.9(10) ?
C53 C54 H54 . . . 126.1 ?
C55 C54 H54 . . . 128.0 ?
N51 C55 C54 . . . 108.8(8) ?
N51 C55 C551 . . . 123.0(9) ?
C54 C55 C551 . . . 128.2(10) ?
C55 C551 C552 . . . 119.9(10) ?
C55 C551 C556 . . . 122.6(11) ?
C552 C551 C556 . . . 117.5(11) ?
C551 C552 C553 . . . 120.8(13) ?
C551 C552 H552 . . . 120.4 ?
C553 C552 H552 . . . 118.8 ?
C552 C553 C554 . . . 118.3(15) ?
C552 C553 H553 . . . 122.2 ?
C554 C553 H553 . . . 119.4 ?
C553 C554 C555 . . . 122.4(15) ?
C553 C554 H554 . . . 121 ?
C555 C554 H554 . . . 116.4 ?
C554 C555 C556 . . . 118.6(14) ?
C554 C555 H555 . . . 120.7 ?
C556 C555 H555 . . . 120.6 ?
C551 C556 C555 . . . 122.2(14) ?
C551 C556 H556 . . . 118.6 ?
C555 C556 H556 . . . 119.1 ?
Er2 N61 N62 . . . 71.6(5) ?
Er2 N61 C65 . . . 179.1(8) ?
N62 N61 C65 . . . 107.8(8) ?
Er2 N62 N61 . . . 73.3(5) ?
Er2 N62 C63 . . . 177.8(7) ?
N61 N62 C63 . . . 107.8(8) ?
N62 C63 C631 . . . 121.0(9) ?
N62 C63 C64 . . . 109.8(8) ?
C631 C63 C64 . . . 129.0(9) ?
C63 C631 C632 . . . 118.3(10) ?
C63 C631 C636 . . . 120.8(11) ?
C632 C631 C636 . . . 120.9(12) ?
C631 C632 C633 . . . 119.2(13) ?
C631 C632 H632 . . . 122.0 ?
C633 C632 H632 . . . 118.8 ?
C632 C633 C634 . . . 119.0(16) ?
C632 C633 H633 . . . 121.1 ?
C634 C633 H633 . . . 119.7 ?
C633 C634 C635 . . . 121.3(15) ?
C633 C634 H634 . . . 118 ?
C635 C634 H634 . . . 120.2 ?
C634 C635 C636 . . . 119.2(15) ?
C634 C635 H635 . . . 119.7 ?
C636 C635 H635 . . . 121.0 ?
C631 C636 C635 . . . 120.3(14) ?
C631 C636 H636 . . . 119.6 ?
C635 C636 H636 . . . 120.1 ?
C63 C64 C65 . . . 105.3(9) ?
C63 C64 H64 . . . 127.0 ?
C65 C64 H64 . . . 127.7 ?
N61 C65 C64 . . . 109.3(9) ?
N61 C65 C651 . . . 118.3(9) ?
C64 C65 C651 . . . 132.4(9) ?
C65 C651 C652 . . . 124.2(9) ?
C65 C651 C656 . . . 118.1(10) ?
C652 C651 C656 . . . 117.7(10) ?
C651 C652 C653 . . . 123.0(11) ?
C651 C652 H652 . . . 118.8 ?
C653 C652 H652 . . . 118.2 ?
C652 C653 C654 . . . 118.5(12) ?
C652 C653 H653 . . . 121.1 ?
C654 C653 H653 . . . 120.4 ?
C653 C654 C655 . . . 121.0(12) ?
C653 C654 H654 . . . 120.3 ?
C655 C654 H654 . . . 118.7 ?
C654 C655 C656 . . . 120.9(11) ?
C654 C655 H655 . . . 119.7 ?
C656 C655 H655 . . . 119.4 ?
C651 C656 C655 . . . 118.8(12) ?
C651 C656 H656 . . . 119.9 ?
C655 C656 H656 . . . 121.3 ?
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
Er1 Er2 . . 3.6020(7) ?
Er1 N11 . . 2.273(8) ?
Er1 N12 . . 2.278(8) ?
Er1 N21 . . 2.259(7) ?
Er1 N22 . . 2.288(8) ?
Er1 N31 . . 2.397(9) ?
Er1 N32 . . 2.453(8) ?
Er1 N41 . . 2.504(8) ?
Er1 N42 . . 2.479(8) ?
Er2 N31 . . 2.572(8) ?
Er2 N32 . . 2.425(7) ?
Er2 N41 . . 2.546(8) ?
Er2 N42 . . 2.398(9) ?
Er2 N51 . . 2.261(9) ?
Er2 N52 . . 2.278(9) ?
Er2 N61 . . 2.269(8) ?
Er2 N62 . . 2.247(8) ?
N11 N12 . . 1.394(11) ?
N11 C15 . . 1.345(12) ?
N12 C13 . . 1.382(12) ?
C13 C131 . . 1.465(14) ?
C13 C14 . . 1.382(14) ?
C131 C132 . . 1.410(17) ?
C131 C136 . . 1.403(14) ?
C132 C133 . . 1.387(17) ?
C132 H132 . . .964 ?
C133 C134 . . 1.375(17) ?
C133 H133 . . .956 ?
C134 C135 . . 1.388(19) ?
C134 H134 . . .965 ?
C135 C136 . . 1.381(16) ?
C135 H135 . . .976 ?
C136 H136 . . .971 ?
C14 C15 . . 1.385(14) ?
C14 H14 . . .974 ?
C15 C151 . . 1.470(15) ?
C151 C152 . . 1.390(16) ?
C151 C156 . . 1.396(16) ?
C152 C153 . . 1.38(2) ?
C152 H152 . . .960 ?
C153 C154 . . 1.38(2) ?
C153 H153 . . .969 ?
C154 C155 . . 1.36(2) ?
C154 H154 . . .953 ?
C155 C156 . . 1.371(19) ?
C155 H155 . . .971 ?
C156 H156 . . .972 ?
N21 N22 . . 1.395(12) ?
N21 C25 . . 1.335(12) ?
N22 C23 . . 1.338(12) ?
C23 C231 . . 1.456(16) ?
C23 C24 . . 1.390(15) ?
C231 C232 . . 1.431(18) ?
C231 C236 . . 1.387(15) ?
C232 C233 . . 1.44(2) ?
C232 H232 . . .962 ?
C233 C234 . . 1.40(2) ?
C233 H233 . . .935 ?
C234 C235 . . 1.32(3) ?
C234 H234 . . .952 ?
C235 C236 . . 1.38(2) ?
C235 H235 . . .996 ?
C236 H236 . . 1.007 ?
C24 C25 . . 1.409(15) ?
C24 H24 . . .955 ?
C25 C251 . . 1.487(15) ?
C251 C252 . . 1.348(16) ?
C251 C256 . . 1.388(16) ?
C252 C253 . . 1.410(18) ?
C252 H252 . . .960 ?
C253 C254 . . 1.368(18) ?
C253 H253 . . .981 ?
C254 C255 . . 1.38(2) ?
C254 H254 . . .950 ?
C255 C256 . . 1.40(2) ?
C255 H255 . . .947 ?
C256 H256 . . .976 ?
N31 N32 . . 1.406(12) ?
N31 C35 . . 1.372(13) ?
N32 C33 . . 1.385(13) ?
C33 C331 . . 1.436(17) ?
C33 C34 . . 1.375(17) ?
C331 C332 . . 1.38(2) ?
C331 C336 . . 1.405(19) ?
C332 C333 . . 1.38(2) ?
C332 H332 . . .935 ?
C333 C334 . . 1.40(3) ?
C333 H333 . . .96 ?
C334 C335 . . 1.35(3) ?
C334 H334 . . 1.03 ?
C335 C336 . . 1.39(3) ?
C335 H335 . . .92 ?
C336 H336 . . .981 ?
C34 C35 . . 1.371(14) ?
C34 H34 . . .950 ?
C35 C351 . . 1.476(16) ?
C351 C352 . . 1.335(16) ?
C351 C356 . . 1.410(18) ?
C352 C353 . . 1.36(2) ?
C352 H352 . . .978 ?
C353 C354 . . 1.37(2) ?
C353 H353 . . .950 ?
C354 C355 . . 1.37(2) ?
C354 H354 . . .960 ?
C355 C356 . . 1.37(2) ?
C355 H355 . . .949 ?
C356 H356 . . .967 ?
N41 N42 . . 1.443(11) ?
N41 C45 . . 1.339(12) ?
N42 C43 . . 1.331(12) ?
C43 C431 . . 1.470(14) ?
C43 C44 . . 1.393(14) ?
C431 C432 . . 1.385(15) ?
C431 C436 . . 1.374(15) ?
C432 C433 . . 1.360(15) ?
C432 H432 . . .969 ?
C433 C434 . . 1.362(18) ?
C433 H433 . . .984 ?
C434 C435 . . 1.43(2) ?
C434 H434 . . .966 ?
C435 C436 . . 1.379(17) ?
C435 H435 . . .982 ?
C436 H436 . . .962 ?
C44 C45 . . 1.357(13) ?
C44 H44 . . .959 ?
C45 C451 . . 1.534(16) ?
C451 C452 . . 1.380(15) ?
C451 C456 . . 1.424(17) ?
C452 C453 . . 1.378(18) ?
C452 H452 . . .955 ?
C453 C454 . . 1.43(2) ?
C453 H453 . . .986 ?
C454 C455 . . 1.31(2) ?
C454 H454 . . .953 ?
C455 C456 . . 1.42(2) ?
C455 H455 . . .970 ?
C456 H456 . . .951 ?
N51 N52 . . 1.388(11) ?
N51 C55 . . 1.358(13) ?
N52 C53 . . 1.338(15) ?
C53 C531 . . 1.473(15) ?
C53 C54 . . 1.398(15) ?
C531 C532 . . 1.405(18) ?
C531 C536 . . 1.360(18) ?
C532 C533 . . 1.335(18) ?
C532 H532 . . .961 ?
C533 C534 . . 1.34(2) ?
C533 H533 . . .993 ?
C534 C535 . . 1.44(3) ?
C534 H534 . . .960 ?
C535 C536 . . 1.394(18) ?
C535 H535 . . .985 ?
C536 H536 . . .956 ?
C54 C55 . . 1.417(14) ?
C54 H54 . . .978 ?
C55 C551 . . 1.459(14) ?
C551 C552 . . 1.396(18) ?
C551 C556 . . 1.385(18) ?
C552 C553 . . 1.42(2) ?
C552 H552 . . 1.006 ?
C553 C554 . . 1.35(3) ?
C553 H553 . . .998 ?
C554 C555 . . 1.38(3) ?
C554 H554 . . .961 ?
C555 C556 . . 1.38(2) ?
C555 H555 . . .955 ?
C556 H556 . . .973 ?
N61 N62 . . 1.362(11) ?
N61 C65 . . 1.373(13) ?
N62 C63 . . 1.359(12) ?
C63 C631 . . 1.499(15) ?
C63 C64 . . 1.385(15) ?
C631 C632 . . 1.40(2) ?
C631 C636 . . 1.374(18) ?
C632 C633 . . 1.41(2) ?
C632 H632 . . .952 ?
C633 C634 . . 1.41(2) ?
C633 H633 . . .984 ?
C634 C635 . . 1.37(3) ?
C634 H634 . . .955 ?
C635 C636 . . 1.41(2) ?
C635 H635 . . .981 ?
C636 H636 . . .954 ?
C64 C65 . . 1.379(14) ?
C64 H64 . . .962 ?
C65 C651 . . 1.480(14) ?
C651 C652 . . 1.364(16) ?
C651 C656 . . 1.437(16) ?
C652 C653 . . 1.386(17) ?
C652 H652 . . .951 ?
C653 C654 . . 1.386(18) ?
C653 H653 . . .955 ?
C654 C655 . . 1.35(2) ?
C654 H654 . . .956 ?
C655 C656 . . 1.405(17) ?
C655 H655 . . .959 ?
C656 H656 . . .978 ?
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
? ? ? ? ? ? ? ? ? ?
