#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:19:50 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/56/4345627.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_4345627
loop_
_publ_author_name
'Gupta, Sandeep K.'
'Langley, Stuart K.'
'Sharma, Kamna'
'Murray, Keith S.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Pentanuclear Lanthanide Mono-organophosphates: Synthesis, Structure, and
 Magnetism.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3946
_journal_page_last               3960
_journal_paper_doi               10.1021/acs.inorgchem.6b03014
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'C77 H126 Er5 N3 O41 P6, 0.5(C6 H18 N2), C H O, 4(C H4 O), H2 O, O'
_chemical_formula_sum            'C85 H154 Er5 N4 O48 P6'
_chemical_formula_weight         3022.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.779(3)
_cell_angle_beta                 99.260(2)
_cell_angle_gamma                106.619(2)
_cell_formula_units_Z            2
_cell_length_a                   15.253(3)
_cell_length_b                   16.025(3)
_cell_length_c                   26.013(5)
_cell_measurement_reflns_used    12684
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.5
_cell_volume                     5971(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44898
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.185
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1410
_refine_ls_number_reflns         20785
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+19.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19722
_reflns_number_total             20785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03014_si_002.cif
_cod_data_source_block           7_SKG427
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345627
_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   0.611
_shelx_estimated_absorpt_t_max   0.759
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
Er3 Er 0.82630(2) 0.69164(2) 0.78824(2) 0.01989(6) Uani 1 1 d D . . . .
Er2 Er 0.67068(2) 0.84244(2) 0.77986(2) 0.01964(6) Uani 1 1 d D . . . .
Er1 Er 0.58449(2) 0.62141(2) 0.69648(2) 0.02204(6) Uani 1 1 d . . . . .
Er4 Er 0.85673(2) 0.85741(2) 0.61406(2) 0.02508(6) Uani 1 1 d . . . . .
Er5 Er 0.56206(2) 0.58850(2) 0.89561(2) 0.02229(6) Uani 1 1 d D . . . .
P4 P 0.75589(9) 0.78153(8) 0.89635(5) 0.0210(3) Uani 1 1 d . . . . .
P6 P 0.65435(9) 0.50104(8) 0.79140(6) 0.0232(3) Uani 1 1 d . . . . .
P5 P 0.46708(9) 0.68826(9) 0.78556(6) 0.0240(3) Uani 1 1 d . . . . .
P2 P 0.64890(9) 0.85528(8) 0.66394(5) 0.0218(3) Uani 1 1 d . . . . .
P1 P 0.75194(10) 0.63912(9) 0.64202(5) 0.0230(3) Uani 1 1 d . . . . .
P3 P 0.91129(9) 0.86829(8) 0.75314(5) 0.0214(3) Uani 1 1 d . . . . .
O13 O 0.8209(2) 0.8374(2) 0.94941(14) 0.0253(8) Uani 1 1 d . . . . .
O16 O 0.6779(2) 0.7100(2) 0.91112(14) 0.0262(8) Uani 1 1 d . . . . .
O15 O 0.7211(2) 0.8463(2) 0.86531(14) 0.0245(8) Uani 1 1 d . . . . .
O14 O 0.8204(2) 0.7447(2) 0.86950(14) 0.0246(8) Uani 1 1 d . . . . .
O21 O 0.6540(3) 0.4002(2) 0.78920(15) 0.0275(8) Uani 1 1 d . . . . .
O24 O 0.6039(3) 0.5178(2) 0.83491(15) 0.0272(8) Uani 1 1 d . . . . .
O23 O 0.6052(3) 0.5090(2) 0.73772(14) 0.0267(8) Uani 1 1 d . . . . .
O22 O 0.7554(2) 0.5571(2) 0.80308(15) 0.0272(8) Uani 1 1 d . . . . .
O17 O 0.3610(2) 0.6908(3) 0.78150(16) 0.0327(9) Uani 1 1 d . . . . .
O19 O 0.4693(2) 0.6331(2) 0.73645(15) 0.0286(8) Uani 1 1 d . . . . .
O18 O 0.5240(2) 0.7836(2) 0.78740(15) 0.0262(8) Uani 1 1 d . . . . .
O20 O 0.4908(2) 0.6493(2) 0.83565(15) 0.0259(8) Uani 1 1 d . . . . .
O5 O 0.5602(2) 0.8661(2) 0.62555(14) 0.0254(8) Uani 1 1 d . . . . .
O8 O 0.7183(2) 0.8542(2) 0.62884(14) 0.0262(8) Uani 1 1 d . . . . .
O6 O 0.6807(3) 0.9285(2) 0.70972(14) 0.0268(8) Uani 1 1 d . . . . .
O7 O 0.6170(2) 0.7692(2) 0.68806(14) 0.0216(7) Uani 1 1 d . . . . .
O1 O 0.8063(3) 0.5666(2) 0.63986(15) 0.0295(8) Uani 1 1 d . . . . .
O4 O 0.7998(3) 0.7129(2) 0.61376(15) 0.0298(9) Uani 1 1 d . . . . .
O3 O 0.7575(2) 0.6626(2) 0.70047(13) 0.0227(8) Uani 1 1 d . . . . .
O2 O 0.6485(3) 0.5966(2) 0.61923(14) 0.0281(8) Uani 1 1 d . . . . .
O9 O 0.9859(2) 0.9465(2) 0.79246(14) 0.0234(8) Uani 1 1 d . . . . .
O11 O 0.9483(2) 0.7902(2) 0.76071(15) 0.0259(8) Uani 1 1 d . . . . .
O10 O 0.8184(2) 0.8443(2) 0.77228(14) 0.0226(8) Uani 1 1 d . . . . .
O12 O 0.9050(2) 0.8949(2) 0.69874(14) 0.0260(8) Uani 1 1 d . . . . .
O25 O 0.6710(2) 0.6973(2) 0.77761(13) 0.0182(7) Uani 1 1 d D . . . .
O29 O 0.7679(3) 0.8360(3) 0.52480(16) 0.0408(10) Uani 1 1 d . . . . .
O30 O 0.9173(3) 0.8938(4) 0.53411(18) 0.0531(13) Uani 1 1 d . . . . .
O31 O 0.8295(4) 0.8774(4) 0.4568(2) 0.0748(18) Uani 1 1 d . . . . .
O27 O 0.5409(3) 0.4597(3) 0.94116(16) 0.0354(9) Uani 1 1 d . . . . .
O26 O 0.6795(3) 0.5497(3) 0.95713(18) 0.0419(11) Uani 1 1 d . . . . .
O28 O 0.6474(3) 0.4319(3) 0.99677(18) 0.0453(11) Uani 1 1 d . . . . .
O32 O 0.4629(3) 0.6233(3) 0.62186(16) 0.0375(10) Uani 1 1 d . . . . .
O33 O 0.4526(3) 0.4971(3) 0.65013(17) 0.0396(10) Uani 1 1 d . . . . .
O34 O 0.3328(3) 0.5159(3) 0.59768(19) 0.0520(12) Uani 1 1 d . . . . .
O37 O 0.9109(3) 0.6035(3) 0.74788(16) 0.0322(9) Uani 1 1 d D . . . .
O36 O 0.9582(3) 0.6918(3) 0.85427(16) 0.0355(9) Uani 1 1 d D . . . .
O35 O 0.6389(3) 0.9680(2) 0.80945(16) 0.0315(9) Uani 1 1 d D . . . .
O40 O 1.0003(3) 0.8347(3) 0.61954(17) 0.0404(10) Uani 1 1 d . . . . .
H40A H 1.0204 0.8438 0.5900 0.061 Uiso 1 1 d R U . . .
H40B H 0.9957 0.7804 0.6255 0.061 Uiso 1 1 d R U . . .
O41 O 0.8856(3) 1.0067(3) 0.61535(17) 0.0397(10) Uani 1 1 d . . . . .
H41A H 0.9449 1.0326 0.6136 0.060 Uiso 1 1 d R U . . .
H41B H 0.8741 1.0290 0.6449 0.060 Uiso 1 1 d R U . . .
O39 O 0.3997(3) 0.5138(3) 0.88394(17) 0.0358(10) Uani 1 1 d D . . . .
O38 O 0.5203(3) 0.6458(3) 0.96992(16) 0.0379(10) Uani 1 1 d D . . . .
O45 O 1.1078(4) 0.8505(4) 0.5463(2) 0.0648(15) Uani 1 1 d . . . . .
H45 H 1.0805 0.8656 0.5194 0.097 Uiso 1 1 calc R U . . .
O47 O 1.0284(4) 0.8821(4) 0.4465(2) 0.0658(16) Uani 1 1 d G . . . .
H47D H 0.9800 0.8938 0.4551 0.099 Uiso 1 1 d G U . . .
H47E H 1.0101 0.8360 0.4232 0.099 Uiso 1 1 d G U . . .
O44 O 0.9566(6) 0.7379(6) 0.3865(4) 0.115(3) Uani 1 1 d . . . . .
H44 H 0.9091 0.7086 0.3971 0.173 Uiso 1 1 calc R U . . .
O42 O 0.6133(5) 1.0800(3) 0.7454(2) 0.0770(18) Uani 1 1 d . . . . .
H42 H 0.6042 1.0544 0.7149 0.115 Uiso 1 1 calc R U . . .
O43 O 0.7685(5) 0.6624(5) 0.3910(3) 0.096(2) Uani 1 1 d . . . . .
H43A H 0.7348 0.6142 0.3974 0.145 Uiso 1 1 calc R U . . .
O48 O 0.8280(4) 1.0737(4) 0.6931(3) 0.0777(18) Uani 1 1 d . . . . .
N2 N 0.8370(4) 0.8699(4) 0.5036(2) 0.0469(14) Uani 1 1 d . . . . .
N1 N 0.6242(3) 0.4787(3) 0.96600(19) 0.0320(11) Uani 1 1 d . . . . .
N3 N 0.4133(4) 0.5440(3) 0.6229(2) 0.0368(12) Uani 1 1 d . . . . .
N4 N 0.5731(3) 0.6188(3) 0.52125(19) 0.0338(11) Uani 1 1 d . . . . .
H4A H 0.5959 0.6088 0.5579 0.041 Uiso 1 1 calc R U . . .
C37 C 0.8080(4) 0.8295(3) 1.0013(2) 0.0261(11) Uani 1 1 d . . . . .
C38 C 0.7739(4) 0.8899(4) 1.0254(2) 0.0311(13) Uani 1 1 d . . . . .
C39 C 0.7674(4) 0.8837(4) 1.0786(2) 0.0371(14) Uani 1 1 d . . . . .
H39A H 0.7444 0.9240 1.0965 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7938(4) 0.8207(4) 1.1049(2) 0.0383(14) Uani 1 1 d . . . . .
H40 H 0.7881 0.8172 1.1406 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8290(4) 0.7618(4) 1.0792(2) 0.0318(13) Uani 1 1 d . . . . .
H41 H 0.8473 0.7187 1.0979 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8381(4) 0.7645(4) 1.0269(2) 0.0268(12) Uani 1 1 d . . . . .
C43 C 0.7504(4) 0.9628(4) 0.9977(2) 0.0373(14) Uani 1 1 d . . . . .
H43 H 0.7525 0.9511 0.9597 0.045 Uiso 1 1 calc R U . . .
C45 C 0.8225(5) 1.0504(4) 1.0195(3) 0.0550(19) Uani 1 1 d . . . . .
H45A H 0.8220 1.0630 1.0568 0.082 Uiso 1 1 calc R U . . .
H45B H 0.8076 1.0968 1.0005 0.082 Uiso 1 1 calc R U . . .
H45C H 0.8844 1.0478 1.0153 0.082 Uiso 1 1 calc R U . . .
C44 C 0.6525(5) 0.9677(5) 1.0016(3) 0.058(2) Uani 1 1 d . . . . .
H44A H 0.6059 0.9132 0.9842 0.088 Uiso 1 1 calc R U . . .
H44B H 0.6417 1.0174 0.9844 0.088 Uiso 1 1 calc R U . . .
H44C H 0.6476 0.9756 1.0386 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8821(4) 0.7041(4) 0.9997(2) 0.0294(12) Uani 1 1 d . . . . .
H46 H 0.8405 0.6780 0.9651 0.035 Uiso 1 1 calc R U . . .
C48 C 0.9773(4) 0.7571(4) 0.9888(2) 0.0381(14) Uani 1 1 d . . . . .
H48A H 0.9693 0.8030 0.9670 0.057 Uiso 1 1 calc R U . . .
H48B H 1.0040 0.7179 0.9703 0.057 Uiso 1 1 calc R U . . .
H48C H 1.0193 0.7841 1.0220 0.057 Uiso 1 1 calc R U . . .
C47 C 0.8944(4) 0.6289(4) 1.0303(3) 0.0413(15) Uani 1 1 d . . . . .
H47A H 0.9347 0.6528 1.0645 0.062 Uiso 1 1 calc R U . . .
H47B H 0.9229 0.5929 1.0106 0.062 Uiso 1 1 calc R U . . .
H47C H 0.8334 0.5927 1.0354 0.062 Uiso 1 1 calc R U . . .
C61 C 0.6421(4) 0.3479(3) 0.8301(2) 0.0315(13) Uani 1 1 d . . . . .
C66 C 0.7205(5) 0.3500(4) 0.8666(3) 0.0436(16) Uani 1 1 d . . . . .
C65 C 0.7074(7) 0.2933(5) 0.9046(3) 0.069(3) Uani 1 1 d . . . . .
H65 H 0.7592 0.2936 0.9305 0.082 Uiso 1 1 calc R U . . .
C64 C 0.6222(8) 0.2375(5) 0.9056(3) 0.073(3) Uani 1 1 d . . . . .
H64 H 0.6158 0.1990 0.9320 0.088 Uiso 1 1 calc R U . . .
C63 C 0.5443(6) 0.2352(5) 0.8692(3) 0.059(2) Uani 1 1 d . . . . .
H63 H 0.4850 0.1968 0.8713 0.071 Uiso 1 1 calc R U . . .
C62 C 0.5535(5) 0.2910(4) 0.8283(3) 0.0391(15) Uani 1 1 d . . . . .
C70 C 0.8170(5) 0.4080(5) 0.8646(3) 0.056(2) Uani 1 1 d . . . . .
H70 H 0.8099 0.4456 0.8359 0.067 Uiso 1 1 calc R U . . .
C72 C 0.8798(6) 0.3554(5) 0.8501(3) 0.066(2) Uani 1 1 d . . . . .
H72A H 0.8822 0.3122 0.8749 0.099 Uiso 1 1 calc R U . . .
H72B H 0.9426 0.3949 0.8516 0.099 Uiso 1 1 calc R U . . .
H72C H 0.8550 0.3249 0.8145 0.099 Uiso 1 1 calc R U . . .
C71 C 0.8636(7) 0.4693(7) 0.9144(5) 0.114(5) Uani 1 1 d . . . . .
H71A H 0.8271 0.5091 0.9204 0.171 Uiso 1 1 calc R U . . .
H71B H 0.9265 0.5036 0.9109 0.171 Uiso 1 1 calc R U . . .
H71C H 0.8677 0.4350 0.9440 0.171 Uiso 1 1 calc R U . . .
C67 C 0.4723(6) 0.2886(7) 0.7865(4) 0.0855(18) Uani 1 1 d . . . . .
H67 H 0.4912 0.3413 0.7676 0.103 Uiso 1 1 calc R U . . .
C49 C 0.3000(4) 0.6445(4) 0.8121(2) 0.0326(13) Uani 1 1 d . . . . .
C50 C 0.2966(4) 0.6858(5) 0.8601(3) 0.0422(16) Uani 1 1 d . . . . .
C51 C 0.2335(5) 0.6384(6) 0.8892(3) 0.058(2) Uani 1 1 d . . . . .
H51 H 0.2309 0.6632 0.9229 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1751(5) 0.5560(6) 0.8690(4) 0.066(3) Uani 1 1 d . . . . .
H52 H 0.1318 0.5251 0.8889 0.080 Uiso 1 1 calc R U . . .
C53 C 0.1780(4) 0.5175(5) 0.8210(4) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.1362 0.4610 0.8079 0.067 Uiso 1 1 calc R U . . .
C54 C 0.2412(4) 0.5599(4) 0.7912(3) 0.0404(15) Uani 1 1 d . . . . .
C60 C 0.3568(5) 0.7776(5) 0.8802(3) 0.062(2) Uani 1 1 d D . . . .
H60 H 0.4186 0.7879 0.8694 0.074 Uiso 1 1 calc R U . A 1
C55A C 0.3713(9) 0.7927(9) 0.9437(4) 0.070(4) Uani 0.721(14) 1 d . . P B 1
H55A H 0.4106 0.8528 0.9565 0.105 Uiso 0.721(14) 1 calc R U P B 1
H55B H 0.3107 0.7832 0.9542 0.105 Uiso 0.721(14) 1 calc R U P B 1
H55C H 0.4015 0.7511 0.9588 0.105 Uiso 0.721(14) 1 calc R U P B 1
C56 C 0.3109(6) 0.8450(5) 0.8595(3) 0.061(2) Uani 1 1 d . . . . .
H56A H 0.2954 0.8348 0.8211 0.091 Uiso 1 1 calc R U . . .
H56B H 0.3540 0.9042 0.8705 0.091 Uiso 1 1 calc R U . . .
H56C H 0.2539 0.8393 0.8736 0.091 Uiso 1 1 calc R U . . .
C57 C 0.2488(5) 0.5176(5) 0.7392(4) 0.0543(19) Uani 1 1 d D . . . .
H57 H 0.2906 0.5662 0.7242 0.065 Uiso 0.648(11) 1 calc R U P C 1
C58A C 0.2957(9) 0.4503(8) 0.7411(5) 0.063(3) Uani 0.648(11) 1 d . . P C 1
H58A H 0.3549 0.4720 0.7661 0.094 Uiso 0.648(11) 1 calc R U P C 1
H58B H 0.3078 0.4360 0.7062 0.094 Uiso 0.648(11) 1 calc R U P C 1
H58C H 0.2562 0.3976 0.7524 0.094 Uiso 0.648(11) 1 calc R U P C 1
C59A C 0.1557(9) 0.4879(10) 0.6976(5) 0.065(3) Uani 0.633(16) 1 d . . P C 1
H59A H 0.1133 0.4351 0.7070 0.098 Uiso 0.633(16) 1 calc R U P C 1
H59B H 0.1692 0.4752 0.6628 0.098 Uiso 0.633(16) 1 calc R U P C 1
H59C H 0.1264 0.5350 0.6968 0.098 Uiso 0.633(16) 1 calc R U P C 1
C13 C 0.5281(4) 0.9402(3) 0.6278(2) 0.0267(12) Uani 1 1 d . . . . .
C14 C 0.4524(4) 0.9352(4) 0.6524(2) 0.0328(13) Uani 1 1 d . . . . .
C15 C 0.4168(4) 1.0065(4) 0.6514(3) 0.0395(15) Uani 1 1 d . . . . .
H15 H 0.3645 1.0048 0.6672 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4559(5) 1.0791(4) 0.6279(3) 0.0469(17) Uani 1 1 d . . . . .
H16 H 0.4306 1.1269 0.6278 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5313(5) 1.0825(4) 0.6046(3) 0.0416(15) Uani 1 1 d . . . . .
H17 H 0.5580 1.1332 0.5889 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5701(4) 1.0127(4) 0.6034(2) 0.0336(13) Uani 1 1 d . . . . .
C19 C 0.4105(4) 0.8536(4) 0.6777(3) 0.0386(15) Uani 1 1 d . . . . .
H19 H 0.4636 0.8349 0.6957 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3569(5) 0.8720(5) 0.7195(3) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.3961 0.9229 0.7441 0.087 Uiso 1 1 calc R U . . .
H20B H 0.3400 0.8207 0.7385 0.087 Uiso 1 1 calc R U . . .
H20C H 0.3003 0.8842 0.7028 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3504(5) 0.7778(5) 0.6368(4) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.2966 0.7932 0.6189 0.091 Uiso 1 1 calc R U . . .
H21B H 0.3287 0.7252 0.6542 0.091 Uiso 1 1 calc R U . . .
H21C H 0.3873 0.7662 0.6112 0.091 Uiso 1 1 calc R U . . .
C22 C 0.6500(5) 1.0139(4) 0.5754(3) 0.0403(15) Uani 1 1 d . . . . .
H22 H 0.6914 0.9856 0.5968 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6133(5) 0.9591(5) 0.5221(3) 0.0542(19) Uani 1 1 d . . . . .
H24A H 0.5664 0.9044 0.5256 0.081 Uiso 1 1 calc R U . . .
H24B H 0.6649 0.9454 0.5089 0.081 Uiso 1 1 calc R U . . .
H24C H 0.5851 0.9920 0.4975 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7097(6) 1.1067(5) 0.5693(3) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.6740 1.1326 0.5438 0.093 Uiso 1 1 calc R U . . .
H23B H 0.7662 1.1033 0.5570 0.093 Uiso 1 1 calc R U . . .
H23C H 0.7270 1.1432 0.6032 0.093 Uiso 1 1 calc R U . . .
C1 C 0.7854(4) 0.5026(4) 0.5961(2) 0.0313(13) Uani 1 1 d . . . . .
C2 C 0.7208(5) 0.4207(4) 0.5973(2) 0.0380(14) Uani 1 1 d . . . . .
C3 C 0.6993(5) 0.3583(4) 0.5536(3) 0.0491(17) Uani 1 1 d . . . . .
H3 H 0.6553 0.3026 0.5533 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7419(5) 0.3772(5) 0.5104(3) 0.0530(18) Uani 1 1 d . . . . .
H4 H 0.7255 0.3351 0.4803 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8079(5) 0.4569(5) 0.5114(3) 0.0476(17) Uani 1 1 d . . . . .
H5 H 0.8371 0.4682 0.4819 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8332(4) 0.5216(4) 0.5544(3) 0.0379(14) Uani 1 1 d . . . . .
C7 C 0.6838(5) 0.3990(4) 0.6472(3) 0.0432(16) Uani 1 1 d . . . . .
H7 H 0.6932 0.4557 0.6691 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7423(7) 0.3491(6) 0.6778(3) 0.072(3) Uani 1 1 d . . . . .
H9A H 0.7349 0.2933 0.6572 0.108 Uiso 1 1 calc R U . . .
H9B H 0.7214 0.3377 0.7111 0.108 Uiso 1 1 calc R U . . .
H9C H 0.8080 0.3843 0.6849 0.108 Uiso 1 1 calc R U . . .
C8 C 0.5806(6) 0.3485(5) 0.6380(3) 0.063(2) Uani 1 1 d . . . . .
H8A H 0.5445 0.3832 0.6198 0.094 Uiso 1 1 calc R U . . .
H8B H 0.5617 0.3372 0.6718 0.094 Uiso 1 1 calc R U . . .
H8C H 0.5692 0.2926 0.6164 0.094 Uiso 1 1 calc R U . . .
C10 C 0.9136(5) 0.6050(4) 0.5574(3) 0.0456(17) Uani 1 1 d . . . . .
H10 H 0.9083 0.6489 0.5850 0.055 Uiso 1 1 calc R U . . .
C11 C 1.0045(6) 0.5841(6) 0.5744(4) 0.080(3) Uani 1 1 d . . . . .
H11A H 1.0088 0.5694 0.6105 0.119 Uiso 1 1 calc R U . . .
H11B H 1.0572 0.6353 0.5726 0.119 Uiso 1 1 calc R U . . .
H11C H 1.0062 0.5342 0.5511 0.119 Uiso 1 1 calc R U . . .
C12 C 0.9139(6) 0.6451(7) 0.5067(4) 0.086(3) Uani 1 1 d . . . . .
H12A H 0.9252 0.6054 0.4799 0.129 Uiso 1 1 calc R U . . .
H12B H 0.9633 0.7013 0.5120 0.129 Uiso 1 1 calc R U . . .
H12C H 0.8535 0.6546 0.4950 0.129 Uiso 1 1 calc R U . . .
C25 C 1.0034(4) 1.0358(3) 0.7867(2) 0.0266(12) Uani 1 1 d . . . . .
C26 C 0.9624(4) 1.0854(3) 0.8162(2) 0.0289(12) Uani 1 1 d . . . . .
C27 C 0.9812(4) 1.1747(4) 0.8102(3) 0.0382(14) Uani 1 1 d . . . . .
C28 C 1.0417(5) 1.2118(4) 0.7773(3) 0.0495(18) Uani 1 1 d . . . . .
H28 H 1.0531 1.2721 0.7728 0.059 Uiso 1 1 calc R U . . .
C29 C 1.0849(5) 1.1627(4) 0.7513(3) 0.0473(17) Uani 1 1 d . . . . .
H29 H 1.1270 1.1899 0.7298 0.057 Uiso 1 1 calc R U . . .
C30 C 1.0683(4) 1.0728(4) 0.7559(2) 0.0306(12) Uani 1 1 d . . . . .
C31 C 0.9032(4) 1.0428(4) 0.8547(2) 0.0301(12) Uani 1 1 d . . . . .
H31 H 0.8593 0.9860 0.8361 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8446(4) 1.0974(5) 0.8733(3) 0.0448(16) Uani 1 1 d . . . . .
H32A H 0.8857 1.1515 0.8944 0.067 Uiso 1 1 calc R U . . .
H32B H 0.8030 1.0636 0.8947 0.067 Uiso 1 1 calc R U . . .
H32C H 0.8074 1.1120 0.8429 0.067 Uiso 1 1 calc R U . . .
C33 C 0.9645(4) 1.0212(4) 0.9013(2) 0.0374(14) Uani 1 1 d . . . . .
H33A H 0.9976 0.9822 0.8887 0.056 Uiso 1 1 calc R U . . .
H33B H 0.9253 0.9921 0.9253 0.056 Uiso 1 1 calc R U . . .
H33C H 1.0097 1.0755 0.9199 0.056 Uiso 1 1 calc R U . . .
C34 C 1.1218(4) 1.0187(4) 0.7317(2) 0.0376(15) Uani 1 1 d . . . . .
H34 H 1.0773 0.9592 0.7185 0.045 Uiso 1 1 calc R U . . .
C35 C 1.1978(5) 1.0075(5) 0.7746(3) 0.0546(19) Uani 1 1 d . . . . .
H35A H 1.2442 1.0646 0.7871 0.082 Uiso 1 1 calc R U . . .
H35B H 1.2280 0.9673 0.7602 0.082 Uiso 1 1 calc R U . . .
H35C H 1.1698 0.9833 0.8038 0.082 Uiso 1 1 calc R U . . .
C36 C 1.1633(6) 1.0563(5) 0.6859(3) 0.066(2) Uani 1 1 d . . . . .
H36A H 1.1137 1.0626 0.6588 0.099 Uiso 1 1 calc R U . . .
H36B H 1.1939 1.0167 0.6712 0.099 Uiso 1 1 calc R U . . .
H36C H 1.2091 1.1138 0.6980 0.099 Uiso 1 1 calc R U . . .
C74 C 0.9436(6) 0.5355(5) 0.7670(3) 0.060(2) Uani 1 1 d D . . . .
H74A H 0.9888 0.5249 0.7466 0.090 Uiso 1 1 calc R U . . .
H74B H 0.8911 0.4819 0.7638 0.090 Uiso 1 1 calc R U . . .
H74C H 0.9736 0.5525 0.8040 0.090 Uiso 1 1 calc R U . . .
C75 C 1.0549(4) 0.7426(5) 0.8586(3) 0.0529(19) Uani 1 1 d D . . . .
H75A H 1.0819 0.7175 0.8319 0.079 Uiso 1 1 calc R U . . .
H75B H 1.0894 0.7413 0.8935 0.079 Uiso 1 1 calc R U . . .
H75C H 1.0588 0.8034 0.8531 0.079 Uiso 1 1 calc R U . . .
C73 C 0.5927(5) 0.9776(4) 0.8521(3) 0.0460(16) Uani 1 1 d D . . . .
H73A H 0.5257 0.9642 0.8388 0.069 Uiso 1 1 calc R U . . .
H73B H 0.6175 1.0379 0.8694 0.069 Uiso 1 1 calc R U . . .
H73C H 0.6032 0.9371 0.8774 0.069 Uiso 1 1 calc R U . . .
C78 C 0.6509(4) 0.6258(4) 0.4916(3) 0.0432(16) Uani 1 1 d . . . . .
H78A H 0.6297 0.6331 0.4550 0.065 Uiso 1 1 calc R U . . .
H78B H 0.6698 0.5723 0.4928 0.065 Uiso 1 1 calc R U . . .
H78C H 0.7040 0.6765 0.5075 0.065 Uiso 1 1 calc R U . . .
C79 C 0.5489(5) 0.7026(4) 0.5244(3) 0.0416(15) Uani 1 1 d . . . . .
H79A H 0.6036 0.7503 0.5424 0.062 Uiso 1 1 calc R U . . .
H79B H 0.4981 0.6968 0.5440 0.062 Uiso 1 1 calc R U . . .
H79C H 0.5291 0.7158 0.4890 0.062 Uiso 1 1 calc R U . . .
C80 C 0.4887(4) 0.5430(4) 0.4986(2) 0.0376(14) Uani 1 1 d . . . . .
H80A H 0.4665 0.5494 0.4616 0.045 Uiso 1 1 calc R U . . .
H80B H 0.4383 0.5430 0.5182 0.045 Uiso 1 1 calc R U . . .
C77 C 0.5733(4) 0.7144(4) 1.0100(2) 0.0371(14) Uani 1 1 d D . . . .
H77A H 0.5753 0.7712 0.9976 0.056 Uiso 1 1 calc R U . . .
H77B H 0.6368 0.7106 1.0191 0.056 Uiso 1 1 calc R U . . .
H77C H 0.5443 0.7087 1.0411 0.056 Uiso 1 1 calc R U . . .
C76 C 0.3365(5) 0.4397(4) 0.9005(3) 0.0462(17) Uani 1 1 d D . . . .
H76A H 0.3042 0.3963 0.8701 0.069 Uiso 1 1 calc R U . . .
H76B H 0.2908 0.4591 0.9167 0.069 Uiso 1 1 calc R U . . .
H76C H 0.3715 0.4132 0.9261 0.069 Uiso 1 1 calc R U . . .
C81 C 0.7093(9) 0.7118(7) 0.3657(5) 0.114(4) Uani 1 1 d . . . . .
H81A H 0.7403 0.7454 0.3401 0.171 Uiso 1 1 calc R U . . .
H81B H 0.6985 0.7520 0.3923 0.171 Uiso 1 1 calc R U . . .
H81C H 0.6495 0.6709 0.3478 0.171 Uiso 1 1 calc R U . . .
C83 C 1.1970(6) 0.9113(7) 0.5631(4) 0.086(3) Uani 1 1 d . . . . .
H83A H 1.2418 0.8938 0.5451 0.130 Uiso 1 1 calc R U . . .
H83B H 1.2161 0.9128 0.6011 0.130 Uiso 1 1 calc R U . . .
H83C H 1.1953 0.9697 0.5549 0.130 Uiso 1 1 calc R U . . .
C82 C 1.0210(11) 0.6862(10) 0.3849(7) 0.166(7) Uani 1 1 d . . . . .
H82A H 1.0460 0.6926 0.3524 0.250 Uiso 1 1 calc R U . . .
H82B H 0.9880 0.6243 0.3859 0.250 Uiso 1 1 calc R U . . .
H82C H 1.0723 0.7069 0.4151 0.250 Uiso 1 1 calc R U . . .
C84 C 0.6747(7) 1.1620(6) 0.7486(5) 0.095(3) Uani 1 1 d . . . . .
H84A H 0.6511 1.1941 0.7216 0.143 Uiso 1 1 calc R U . . .
H84B H 0.7353 1.1572 0.7433 0.143 Uiso 1 1 calc R U . . .
H84C H 0.6816 1.1936 0.7833 0.143 Uiso 1 1 calc R U . . .
C58B C 0.1998(16) 0.4095(14) 0.7424(10) 0.063(3) Uani 0.352(11) 1 d . . P C 2
H58D H 0.2300 0.3928 0.7746 0.094 Uiso 0.352(11) 1 calc R U P C 2
H58E H 0.2077 0.3752 0.7119 0.094 Uiso 0.352(11) 1 calc R U P C 2
H58F H 0.1332 0.3980 0.7427 0.094 Uiso 0.352(11) 1 calc R U P C 2
C59B C 0.2011(17) 0.5471(19) 0.6945(8) 0.065(3) Uani 0.367(16) 1 d D . P C 2
H59D H 0.1351 0.5346 0.6965 0.098 Uiso 0.367(16) 1 calc R U P C 2
H59E H 0.2071 0.5164 0.6621 0.098 Uiso 0.367(16) 1 calc R U P C 2
H59F H 0.2290 0.6104 0.6949 0.098 Uiso 0.367(16) 1 calc R U P C 2
C55B C 0.430(2) 0.817(2) 0.9253(10) 0.070(4) Uani 0.279(14) 1 d D . P B 2
H55D H 0.4525 0.8809 0.9244 0.105 Uiso 0.279(14) 1 calc R U P B 2
H55E H 0.4059 0.8052 0.9576 0.105 Uiso 0.279(14) 1 calc R U P B 2
H55F H 0.4819 0.7927 0.9244 0.105 Uiso 0.279(14) 1 calc R U P B 2
C69 C 0.4467(6) 0.2090(7) 0.7474(4) 0.0855(18) Uani 1 1 d . . . . .
H69A H 0.5014 0.2069 0.7326 0.128 Uiso 1 1 calc R U . . .
H69B H 0.4252 0.1563 0.7646 0.128 Uiso 1 1 calc R U . . .
H69C H 0.3969 0.2116 0.7192 0.128 Uiso 1 1 calc R U . . .
C68 C 0.3901(6) 0.2931(7) 0.8095(4) 0.0855(18) Uani 1 1 d . . . . .
H68A H 0.4079 0.3455 0.8351 0.128 Uiso 1 1 calc R U . . .
H68B H 0.3401 0.2960 0.7815 0.128 Uiso 1 1 calc R U . . .
H68C H 0.3684 0.2407 0.8270 0.128 Uiso 1 1 calc R U . . .
O0AA O 1.0852(9) 0.7894(9) 0.7060(4) 0.053(4) Uani 0.61(2) 1 d . . P D 1
H0AA H 1.0335 0.7770 0.7157 0.079 Uiso 0.61(2) 1 calc R U P D 1
C85 C 1.1203(6) 0.7218(7) 0.7109(4) 0.078(3) Uani 1 1 d . . . . .
O46 O 1.0365(9) 0.7310(12) 0.6923(5) 0.034(5) Uani 0.39(2) 1 d . . P D 2
H46A H 1.0140 0.7467 0.7173 0.051 Uiso 0.39(2) 1 calc R U P D 2
H57A H 0.235(15) 0.544(15) 0.709(9) 0.040 Uiso 0.352(11) 1 d . U P C 2
H35 H 0.629(4) 1.005(2) 0.7877(11) 0.051 Uiso 1 1 d D U . . .
H37 H 0.901(4) 0.595(3) 0.7133(4) 0.051 Uiso 1 1 d D U . . .
H36 H 0.9486(14) 0.689(3) 0.8868(5) 0.051 Uiso 1 1 d D U . . .
H39 H 0.3682(12) 0.543(3) 0.866(2) 0.051 Uiso 1 1 d D U . . .
H38 H 0.4642(15) 0.624(3) 0.9761(15) 0.051 Uiso 1 1 d D U . . .
H25 H 0.659(4) 0.671(3) 0.8047(14) 0.024(15) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O22 Er3 O14 90.69(14) . .
O22 Er3 O3 92.00(13) . .
O14 Er3 O3 147.09(12) . .
O22 Er3 O11 150.24(13) . .
O14 Er3 O11 107.55(13) . .
O3 Er3 O11 85.22(13) . .
O22 Er3 O25 80.27(12) . .
O14 Er3 O25 78.20(12) . .
O3 Er3 O25 69.98(12) . .
O11 Er3 O25 125.68(12) . .
O22 Er3 O36 88.51(14) . .
O14 Er3 O36 66.17(13) . .
O3 Er3 O36 146.68(12) . .
O11 Er3 O36 78.22(14) . .
O25 Er3 O36 142.48(12) . .
O22 Er3 O37 76.95(13) . .
O14 Er3 O37 137.58(13) . .
O3 Er3 O37 74.68(13) . .
O11 Er3 O37 73.74(13) . .
O25 Er3 O37 136.83(13) . .
O36 Er3 O37 73.00(14) . .
O22 Er3 O10 148.93(12) . .
O14 Er3 O10 79.68(12) . .
O3 Er3 O10 81.25(12) . .
O11 Er3 O10 59.83(11) . .
O25 Er3 O10 68.90(11) . .
O36 Er3 O10 113.57(13) . .
O37 Er3 O10 128.98(12) . .
O22 Er3 P3 172.54(10) . .
O14 Er3 P3 95.72(9) . .
O3 Er3 P3 80.55(9) . .
O11 Er3 P3 29.54(9) . .
O25 Er3 P3 97.29(8) . .
O36 Er3 P3 97.55(11) . .
O37 Er3 P3 100.61(10) . .
O10 Er3 P3 30.37(8) . .
O22 Er3 Er2 113.85(9) . .
O14 Er3 Er2 70.16(9) . .
O3 Er3 Er2 78.81(8) . .
O11 Er3 Er2 94.71(9) . .
O25 Er3 Er2 34.80(8) . .
O36 Er3 Er2 130.80(10) . .
O37 Er3 Er2 151.77(9) . .
O10 Er3 Er2 35.12(7) . .
P3 Er3 Er2 65.17(3) . .
O22 Er3 Er1 73.88(10) . .
O14 Er3 Er1 112.17(9) . .
O3 Er3 Er1 38.41(8) . .
O11 Er3 Er1 117.77(9) . .
O25 Er3 Er1 34.67(8) . .
O36 Er3 Er1 162.36(10) . .
O37 Er3 Er1 103.14(10) . .
O10 Er3 Er1 82.50(8) . .
P3 Er3 Er1 100.08(3) . .
Er2 Er3 Er1 58.944(12) . .
O18 Er2 O15 92.14(13) . .
O18 Er2 O10 156.53(13) . .
O15 Er2 O10 84.73(13) . .
O18 Er2 O35 80.89(13) . .
O15 Er2 O35 80.98(14) . .
O10 Er2 O35 121.31(13) . .
O18 Er2 O25 82.30(12) . .
O15 Er2 O25 83.44(12) . .
O10 Er2 O25 74.24(12) . .
O35 Er2 O25 156.55(13) . .
O18 Er2 O6 111.00(13) . .
O15 Er2 O6 142.99(13) . .
O10 Er2 O6 84.23(12) . .
O35 Er2 O6 74.99(13) . .
O25 Er2 O6 126.68(12) . .
O18 Er2 O7 84.48(13) . .
O15 Er2 O7 153.80(12) . .
O10 Er2 O7 88.14(12) . .
O35 Er2 O7 123.78(13) . .
O25 Er2 O7 70.36(11) . .
O6 Er2 O7 60.59(12) . .
O18 Er2 P2 100.97(10) . .
O15 Er2 P2 166.89(9) . .
O10 Er2 P2 83.20(9) . .
O35 Er2 P2 101.03(10) . .
O25 Er2 P2 98.12(8) . .
O6 Er2 P2 30.10(9) . .
O7 Er2 P2 30.66(8) . .
O18 Er2 Er1 73.33(10) . .
O15 Er2 Er1 118.17(9) . .
O10 Er2 Er1 87.64(9) . .
O35 Er2 Er1 147.91(10) . .
O25 Er2 Er1 35.99(8) . .
O6 Er2 Er1 96.53(9) . .
O7 Er2 Er1 36.16(8) . .
P2 Er2 Er1 66.43(3) . .
O18 Er2 Er3 116.98(9) . .
O15 Er2 Er3 75.52(9) . .
O10 Er2 Er3 39.78(9) . .
O35 Er2 Er3 150.63(10) . .
O25 Er2 Er3 35.59(8) . .
O6 Er2 Er3 115.00(9) . .
O7 Er2 Er3 82.90(8) . .
P2 Er2 Er3 98.13(3) . .
Er1 Er2 Er3 61.039(12) . .
O19 Er1 O23 93.94(14) . .
O19 Er1 O7 87.73(13) . .
O23 Er1 O7 152.62(13) . .
O19 Er1 O25 79.95(13) . .
O23 Er1 O25 80.24(12) . .
O7 Er1 O25 73.14(12) . .
O19 Er1 O2 152.90(13) . .
O23 Er1 O2 99.21(13) . .
O7 Er1 O2 91.23(12) . .
O25 Er1 O2 125.51(12) . .
O19 Er1 O33 77.79(14) . .
O23 Er1 O33 77.29(14) . .
O7 Er1 O33 129.49(13) . .
O25 Er1 O33 146.97(13) . .
O2 Er1 O33 82.11(13) . .
O19 Er1 O32 78.00(14) . .
O23 Er1 O32 129.44(14) . .
O7 Er1 O32 77.64(13) . .
O25 Er1 O32 143.81(13) . .
O2 Er1 O32 75.33(13) . .
O33 Er1 O32 52.17(14) . .
O19 Er1 O3 146.66(13) . .
O23 Er1 O3 84.23(12) . .
O7 Er1 O3 79.62(11) . .
O25 Er1 O3 66.90(11) . .
O2 Er1 O3 58.94(12) . .
O33 Er1 O3 133.34(13) . .
O32 Er1 O3 127.88(12) . .
O19 Er1 N3 72.85(14) . .
O23 Er1 N3 103.25(14) . .
O7 Er1 N3 103.33(13) . .
O25 Er1 N3 152.73(13) . .
O2 Er1 N3 81.08(13) . .
O33 Er1 N3 26.16(13) . .
O32 Er1 N3 26.48(14) . .
O3 Er1 N3 140.02(13) . .
O19 Er1 P1 170.30(10) . .
O23 Er1 P1 94.10(10) . .
O7 Er1 P1 82.64(9) . .
O25 Er1 P1 96.08(9) . .
O2 Er1 P1 29.45(9) . .
O33 Er1 P1 109.32(11) . .
O32 Er1 P1 100.92(10) . .
O3 Er1 P1 29.63(8) . .
N3 Er1 P1 110.46(10) . .
O19 Er1 Er2 73.17(10) . .
O23 Er1 Er2 115.30(10) . .
O7 Er1 Er2 39.51(9) . .
O25 Er1 Er2 35.52(8) . .
O2 Er1 Er2 120.78(8) . .
O33 Er1 Er2 148.87(10) . .
O32 Er1 Er2 109.80(10) . .
O3 Er1 Er2 77.60(8) . .
N3 Er1 Er2 129.50(10) . .
P1 Er1 Er2 98.43(3) . .
O19 Er1 Er3 113.72(10) . .
O23 Er1 Er3 70.07(10) . .
O7 Er1 Er3 84.24(9) . .
O25 Er1 Er3 34.99(8) . .
O2 Er1 Er3 93.09(9) . .
O33 Er1 Er3 145.80(10) . .
O32 Er1 Er3 158.12(10) . .
O3 Er1 Er3 34.83(8) . .
N3 Er1 Er3 170.46(10) . .
P1 Er1 Er3 64.28(3) . .
Er2 Er1 Er3 60.018(7) . .
O12 Er4 O8 86.07(13) . .
O12 Er4 O4 99.01(13) . .
O8 Er4 O4 82.39(13) . .
O12 Er4 O41 81.50(14) . .
O8 Er4 O41 86.19(14) . .
O4 Er4 O41 168.50(14) . .
O12 Er4 O40 82.46(14) . .
O8 Er4 O40 162.31(14) . .
O4 Er4 O40 86.14(15) . .
O41 Er4 O40 105.28(16) . .
O12 Er4 O29 162.93(14) . .
O8 Er4 O29 78.65(14) . .
O4 Er4 O29 86.57(15) . .
O41 Er4 O29 89.85(15) . .
O40 Er4 O29 114.15(15) . .
O12 Er4 O30 136.86(15) . .
O8 Er4 O30 126.60(15) . .
O4 Er4 O30 111.37(16) . .
O41 Er4 O30 74.60(17) . .
O40 Er4 O30 70.29(16) . .
O29 Er4 O30 52.62(15) . .
O12 Er4 N2 159.56(15) . .
O8 Er4 N2 102.25(15) . .
O4 Er4 N2 100.57(15) . .
O41 Er4 N2 80.49(16) . .
O40 Er4 N2 93.05(16) . .
O29 Er4 N2 26.09(15) . .
O30 Er4 N2 26.56(15) . .
O24 Er5 O16 100.47(14) . .
O24 Er5 O20 89.95(14) . .
O16 Er5 O20 88.21(14) . .
O24 Er5 O38 170.13(15) . .
O16 Er5 O38 83.78(14) . .
O20 Er5 O38 99.13(15) . .
O24 Er5 O39 102.01(15) . .
O16 Er5 O39 150.45(14) . .
O20 Er5 O39 72.92(13) . .
O38 Er5 O39 77.24(15) . .
O24 Er5 O27 87.76(14) . .
O16 Er5 O27 128.74(14) . .
O20 Er5 O27 142.74(13) . .
O38 Er5 O27 82.67(15) . .
O39 Er5 O27 71.24(13) . .
O24 Er5 O26 86.11(15) . .
O16 Er5 O26 77.52(14) . .
O20 Er5 O26 164.22(13) . .
O38 Er5 O26 86.13(16) . .
O39 Er5 O26 122.85(13) . .
O27 Er5 O26 52.43(13) . .
O24 Er5 N1 86.83(14) . .
O16 Er5 N1 103.17(14) . .
O20 Er5 N1 168.56(14) . .
O38 Er5 N1 83.51(15) . .
O39 Er5 N1 97.01(13) . .
O27 Er5 N1 26.19(13) . .
O26 Er5 N1 26.24(13) . .
O15 P4 O16 113.0(2) . .
O15 P4 O14 112.1(2) . .
O16 P4 O14 112.3(2) . .
O15 P4 O13 106.0(2) . .
O16 P4 O13 108.2(2) . .
O14 P4 O13 104.6(2) . .
O23 P6 O22 112.3(2) . .
O23 P6 O24 113.3(2) . .
O22 P6 O24 111.3(2) . .
O23 P6 O21 104.9(2) . .
O22 P6 O21 107.0(2) . .
O24 P6 O21 107.5(2) . .
O19 P5 O20 113.4(2) . .
O19 P5 O18 112.1(2) . .
O20 P5 O18 112.8(2) . .
O19 P5 O17 106.6(2) . .
O20 P5 O17 106.7(2) . .
O18 P5 O17 104.4(2) . .
O8 P2 O6 115.9(2) . .
O8 P2 O7 113.1(2) . .
O6 P2 O7 106.0(2) . .
O8 P2 O5 104.4(2) . .
O6 P2 O5 109.3(2) . .
O7 P2 O5 107.8(2) . .
O8 P2 Er2 128.25(15) . .
O6 P2 Er2 50.68(14) . .
O7 P2 Er2 55.73(14) . .
O5 P2 Er2 127.33(14) . .
O4 P1 O3 115.5(2) . .
O4 P1 O2 114.4(2) . .
O3 P1 O2 105.6(2) . .
O4 P1 O1 107.0(2) . .
O3 P1 O1 104.1(2) . .
O2 P1 O1 109.6(2) . .
O4 P1 Er1 129.11(16) . .
O3 P1 Er1 54.58(13) . .
O2 P1 Er1 51.41(14) . .
O1 P1 Er1 123.84(15) . .
O12 P3 O11 114.8(2) . .
O12 P3 O10 114.0(2) . .
O11 P3 O10 105.4(2) . .
O12 P3 O9 108.6(2) . .
O11 P3 O9 103.8(2) . .
O10 P3 O9 109.7(2) . .
O12 P3 Er3 129.12(15) . .
O11 P3 Er3 48.55(13) . .
O10 P3 Er3 57.07(14) . .
O9 P3 Er3 121.74(14) . .
C37 O13 P4 128.4(3) . .
P4 O16 Er5 154.3(2) . .
P4 O15 Er2 131.2(2) . .
P4 O14 Er3 138.2(2) . .
C61 O21 P6 125.8(3) . .
P6 O24 Er5 159.6(2) . .
P6 O23 Er1 134.1(2) . .
P6 O22 Er3 133.0(2) . .
C49 O17 P5 123.2(3) . .
P5 O19 Er1 132.8(2) . .
P5 O18 Er2 130.6(2) . .
P5 O20 Er5 161.3(2) . .
C13 O5 P2 125.2(3) . .
P2 O8 Er4 153.4(2) . .
P2 O6 Er2 99.22(18) . .
P2 O7 Er1 158.6(2) . .
P2 O7 Er2 93.62(16) . .
Er1 O7 Er2 104.33(13) . .
C1 O1 P1 121.5(3) . .
P1 O4 Er4 146.7(2) . .
P1 O3 Er3 156.0(2) . .
P1 O3 Er1 95.78(17) . .
Er3 O3 Er1 106.76(13) . .
P1 O2 Er1 99.14(18) . .
C25 O9 P3 124.9(3) . .
P3 O11 Er3 101.91(17) . .
P3 O10 Er2 159.4(2) . .
P3 O10 Er3 92.56(16) . .
Er2 O10 Er3 105.10(12) . .
P3 O12 Er4 148.6(2) . .
Er2 O25 Er1 108.49(13) . .
Er2 O25 Er3 109.60(13) . .
Er1 O25 Er3 110.34(13) . .
Er2 O25 H25 117(4) . .
Er1 O25 H25 115(4) . .
Er3 O25 H25 95(4) . .
N2 O29 Er4 96.1(4) . .
N2 O30 Er4 95.2(3) . .
N1 O27 Er5 96.7(3) . .
N1 O26 Er5 95.1(3) . .
N3 O32 Er1 94.6(3) . .
N3 O33 Er1 95.0(3) . .
C74 O37 Er3 129.7(4) . .
C74 O37 H37 107.5(16) . .
Er3 O37 H37 117.5(15) . .
C75 O36 Er3 127.9(4) . .
C75 O36 H36 105.9(17) . .
Er3 O36 H36 116.5(16) . .
C73 O35 Er2 126.1(3) . .
C73 O35 H35 107.8(16) . .
Er2 O35 H35 120.4(16) . .
Er4 O40 H40A 110.0 . .
Er4 O40 H40B 109.7 . .
H40A O40 H40B 108.9 . .
Er4 O41 H41A 110.7 . .
Er4 O41 H41B 110.1 . .
H41A O41 H41B 108.3 . .
C76 O39 Er5 140.5(4) . .
C76 O39 H39 109.6(13) . .
Er5 O39 H39 109.7(13) . .
C77 O38 Er5 130.3(3) . .
C77 O38 H38 109.7(14) . .
Er5 O38 H38 120.0(14) . .
C83 O45 H45 109.5 . .
H47D O47 H47E 109.4 . .
C82 O44 H44 109.5 . .
C84 O42 H42 109.5 . .
C81 O43 H43A 109.5 . .
O31 N2 O29 123.0(6) . .
O31 N2 O30 121.0(6) . .
O29 N2 O30 115.9(5) . .
O31 N2 Er4 178.5(5) . .
O29 N2 Er4 57.8(3) . .
O30 N2 Er4 58.2(3) . .
O28 N1 O26 123.2(5) . .
O28 N1 O27 121.1(5) . .
O26 N1 O27 115.7(5) . .
O28 N1 Er5 177.3(4) . .
O26 N1 Er5 58.6(3) . .
O27 N1 Er5 57.1(2) . .
O34 N3 O33 123.1(5) . .
O34 N3 O32 120.7(5) . .
O33 N3 O32 116.2(5) . .
O34 N3 Er1 169.1(4) . .
O33 N3 Er1 58.8(3) . .
O32 N3 Er1 58.9(3) . .
C79 N4 C78 110.7(5) . .
C79 N4 C80 110.9(5) . .
C78 N4 C80 112.5(5) . .
C79 N4 H4A 107.5 . .
C78 N4 H4A 107.5 . .
C80 N4 H4A 107.5 . .
C38 C37 O13 118.1(5) . .
C38 C37 C42 124.2(5) . .
O13 C37 C42 117.5(5) . .
C37 C38 C39 116.7(6) . .
C37 C38 C43 122.1(5) . .
C39 C38 C43 121.0(5) . .
C40 C39 C38 121.4(6) . .
C40 C39 H39A 119.3 . .
C38 C39 H39A 119.3 . .
C39 C40 C41 119.9(6) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C42 C41 C40 121.9(6) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C41 C42 C37 115.9(5) . .
C41 C42 C46 122.0(5) . .
C37 C42 C46 122.0(5) . .
C38 C43 C45 110.3(5) . .
C38 C43 C44 112.6(5) . .
C45 C43 C44 109.8(6) . .
C38 C43 H43 108.0 . .
C45 C43 H43 108.0 . .
C44 C43 H43 108.0 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C46 C47 113.8(5) . .
C42 C46 C48 110.3(5) . .
C47 C46 C48 109.1(5) . .
C42 C46 H46 107.8 . .
C47 C46 H46 107.8 . .
C48 C46 H46 107.8 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C62 C61 C66 124.5(6) . .
C62 C61 O21 116.9(5) . .
C66 C61 O21 118.3(5) . .
C65 C66 C61 117.0(7) . .
C65 C66 C70 120.2(7) . .
C61 C66 C70 122.7(6) . .
C64 C65 C66 121.3(8) . .
C64 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
C65 C64 C63 121.6(7) . .
C65 C64 H64 119.2 . .
C63 C64 H64 119.2 . .
C64 C63 C62 119.8(7) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C61 C62 C63 115.8(7) . .
C61 C62 C67 122.2(7) . .
C63 C62 C67 122.0(7) . .
C71 C70 C66 113.6(8) . .
C71 C70 C72 110.2(7) . .
C66 C70 C72 112.1(6) . .
C71 C70 H70 106.9 . .
C66 C70 H70 106.9 . .
C72 C70 H70 106.9 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C68 C67 C69 110.4(8) . .
C68 C67 C62 111.5(8) . .
C69 C67 C62 111.4(8) . .
C68 C67 H67 107.8 . .
C69 C67 H67 107.8 . .
C62 C67 H67 107.8 . .
C50 C49 O17 118.7(6) . .
C50 C49 C54 123.1(6) . .
O17 C49 C54 118.1(6) . .
C49 C50 C51 117.3(7) . .
C49 C50 C60 122.0(6) . .
C51 C50 C60 120.8(7) . .
C52 C51 C50 120.2(7) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C53 C52 C51 121.5(7) . .
C53 C52 H52 119.3 . .
C51 C52 H52 119.3 . .
C52 C53 C54 121.0(7) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C53 C54 C49 116.9(7) . .
C53 C54 C57 122.2(7) . .
C49 C54 C57 120.9(6) . .
C55B C60 C50 134.8(16) . .
C55B C60 C56 110.6(14) . .
C50 C60 C56 111.2(6) . .
C50 C60 C55A 110.0(8) . .
C56 C60 C55A 106.6(7) . .
C50 C60 H60 109.6 . .
C56 C60 H60 109.6 . .
C55A C60 H60 109.6 . .
C60 C55A H55A 109.5 . .
C60 C55A H55B 109.5 . .
H55A C55A H55B 109.5 . .
C60 C55A H55C 109.5 . .
H55A C55A H55C 109.5 . .
H55B C55A H55C 109.5 . .
C60 C56 H56A 109.5 . .
C60 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C60 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C59B C57 C54 113.3(12) . .
C58A C57 C54 116.5(9) . .
C58A C57 C59A 111.6(9) . .
C54 C57 C59A 114.5(7) . .
C59B C57 C58B 111.5(15) . .
C54 C57 C58B 102.9(10) . .
C58A C57 H57 104.2 . .
C54 C57 H57 104.2 . .
C59A C57 H57 104.2 . .
C59B C57 H57A 16(10) . .
C54 C57 H57A 118(10) . .
C58B C57 H57A 122(10) . .
C57 C58A H58A 109.5 . .
C57 C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
C57 C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
C57 C59A H59A 109.5 . .
C57 C59A H59B 109.5 . .
H59A C59A H59B 109.5 . .
C57 C59A H59C 109.5 . .
H59A C59A H59C 109.5 . .
H59B C59A H59C 109.5 . .
C14 C13 C18 123.4(5) . .
C14 C13 O5 117.3(5) . .
C18 C13 O5 119.2(5) . .
C13 C14 C15 117.1(6) . .
C13 C14 C19 120.0(5) . .
C15 C14 C19 122.8(5) . .
C16 C15 C14 121.4(6) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C17 C16 C15 120.0(6) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 121.7(6) . .
C16 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C13 C18 C17 116.3(5) . .
C13 C18 C22 121.7(5) . .
C17 C18 C22 122.0(5) . .
C20 C19 C14 112.3(5) . .
C20 C19 C21 111.3(6) . .
C14 C19 C21 111.7(6) . .
C20 C19 H19 107.1 . .
C14 C19 H19 107.1 . .
C21 C19 H19 107.1 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C22 C24 110.0(6) . .
C18 C22 C23 113.9(5) . .
C24 C22 C23 110.3(6) . .
C18 C22 H22 107.5 . .
C24 C22 H22 107.5 . .
C23 C22 H22 107.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C2 C1 C6 122.6(5) . .
C2 C1 O1 118.4(5) . .
C6 C1 O1 118.9(5) . .
C3 C2 C1 118.1(6) . .
C3 C2 C7 121.6(6) . .
C1 C2 C7 120.0(5) . .
C2 C3 C4 120.4(7) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 120.1(6) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 122.1(6) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 116.6(6) . .
C5 C6 C10 121.4(6) . .
C1 C6 C10 121.9(6) . .
C2 C7 C8 114.0(6) . .
C2 C7 C9 108.7(6) . .
C8 C7 C9 111.1(6) . .
C2 C7 H7 107.6 . .
C8 C7 H7 107.6 . .
C9 C7 H7 107.6 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C12 C10 C6 113.3(6) . .
C12 C10 C11 110.4(7) . .
C6 C10 C11 108.4(6) . .
C12 C10 H10 108.2 . .
C6 C10 H10 108.2 . .
C11 C10 H10 108.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C30 C25 O9 118.1(5) . .
C30 C25 C26 123.1(5) . .
O9 C25 C26 118.5(5) . .
C27 C26 C25 117.6(5) . .
C27 C26 C31 122.4(5) . .
C25 C26 C31 120.0(5) . .
C28 C27 C26 119.9(6) . .
C29 C28 C27 121.0(6) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 121.4(6) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C25 C30 C29 116.6(5) . .
C25 C30 C34 120.8(5) . .
C29 C30 C34 122.5(5) . .
C26 C31 C32 113.5(5) . .
C26 C31 C33 110.2(4) . .
C32 C31 C33 110.8(5) . .
C26 C31 H31 107.4 . .
C32 C31 H31 107.4 . .
C33 C31 H31 107.4 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C34 C36 114.0(6) . .
C30 C34 C35 109.0(5) . .
C36 C34 C35 110.6(6) . .
C30 C34 H34 107.7 . .
C36 C34 H34 107.7 . .
C35 C34 H34 107.7 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O37 C74 H74A 109.5 . .
O37 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O37 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O36 C75 H75A 109.5 . .
O36 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O36 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O35 C73 H73A 109.5 . .
O35 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O35 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N4 C78 H78A 109.5 . .
N4 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N4 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N4 C79 H79A 109.5 . .
N4 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N4 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N4 C80 C80 110.6(6) . 2_666
N4 C80 H80A 109.5 . .
C80 C80 H80A 109.5 2_666 .
N4 C80 H80B 109.5 . .
C80 C80 H80B 109.5 2_666 .
H80A C80 H80B 108.1 . .
O38 C77 H77A 109.5 . .
O38 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
O38 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O39 C76 H76A 109.5 . .
O39 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
O39 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
O43 C81 H81A 109.5 . .
O43 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
O43 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O45 C83 H83A 109.5 . .
O45 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O45 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O44 C82 H82A 109.5 . .
O44 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O44 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
O42 C84 H84A 109.5 . .
O42 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
O42 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C57 C58B H58D 109.5 . .
C57 C58B H58E 109.5 . .
H58D C58B H58E 109.5 . .
C57 C58B H58F 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
C57 C59B H59D 109.5 . .
C57 C59B H59E 109.5 . .
H59D C59B H59E 109.5 . .
C57 C59B H59F 109.5 . .
H59D C59B H59F 109.5 . .
H59E C59B H59F 109.5 . .
C57 C59B H57A 25(10) . .
H59D C59B H57A 133.3 . .
H59E C59B H57A 100.6 . .
H59F C59B H57A 92.3 . .
C60 C55B H55D 109.5 . .
C60 C55B H55E 109.5 . .
H55D C55B H55E 109.5 . .
C60 C55B H55F 109.5 . .
H55D C55B H55F 109.5 . .
H55E C55B H55F 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C85 O0AA H0AA 109.5 . .
C85 O46 H46A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er3 O22 2.208(3) .
Er3 O14 2.251(4) .
Er3 O3 2.311(4) .
Er3 O11 2.317(3) .
Er3 O25 2.369(3) .
Er3 O36 2.426(4) .
Er3 O37 2.459(4) .
Er3 O10 2.541(3) .
Er3 P3 3.0248(14) .
Er3 Er2 3.8348(6) .
Er3 Er1 3.8736(7) .
Er2 O18 2.212(3) .
Er2 O15 2.223(4) .
Er2 O10 2.285(3) .
Er2 O35 2.313(4) .
Er2 O25 2.324(3) .
Er2 O6 2.357(4) .
Er2 O7 2.490(4) .
Er2 P2 3.0074(15) .
Er2 Er1 3.7927(6) .
Er1 O19 2.225(3) .
Er1 O23 2.229(4) .
Er1 O7 2.310(3) .
Er1 O25 2.350(3) .
Er1 O2 2.429(4) .
Er1 O33 2.466(4) .
Er1 O32 2.467(4) .
Er1 O3 2.513(3) .
Er1 N3 2.871(5) .
Er1 P1 3.0683(14) .
Er4 O12 2.192(4) .
Er4 O8 2.193(3) .
Er4 O4 2.228(4) .
Er4 O41 2.302(4) .
Er4 O40 2.305(4) .
Er4 O29 2.441(4) .
Er4 O30 2.448(4) .
Er4 N2 2.868(6) .
Er5 O24 2.165(4) .
Er5 O16 2.186(3) .
Er5 O20 2.196(4) .
Er5 O38 2.342(4) .
Er5 O39 2.381(4) .
Er5 O27 2.416(4) .
Er5 O26 2.450(4) .
Er5 N1 2.858(5) .
P4 O15 1.515(4) .
P4 O16 1.517(4) .
P4 O14 1.517(4) .
P4 O13 1.606(4) .
P6 O23 1.506(4) .
P6 O22 1.515(4) .
P6 O24 1.518(4) .
P6 O21 1.611(4) .
P5 O19 1.515(4) .
P5 O20 1.518(4) .
P5 O18 1.520(4) .
P5 O17 1.616(4) .
P2 O8 1.508(4) .
P2 O6 1.528(4) .
P2 O7 1.536(3) .
P2 O5 1.607(4) .
P1 O4 1.505(4) .
P1 O3 1.525(4) .
P1 O2 1.528(4) .
P1 O1 1.612(4) .
P3 O12 1.501(4) .
P3 O11 1.524(4) .
P3 O10 1.531(3) .
P3 O9 1.598(4) .
O13 C37 1.405(6) .
O21 C61 1.401(6) .
O17 C49 1.404(6) .
O5 C13 1.409(6) .
O1 C1 1.412(6) .
O9 C25 1.401(6) .
O25 H25 0.864(10) .
O29 N2 1.268(7) .
O30 N2 1.288(7) .
O31 N2 1.221(7) .
O27 N1 1.270(6) .
O26 N1 1.269(6) .
O28 N1 1.212(6) .
O32 N3 1.284(6) .
O33 N3 1.271(6) .
O34 N3 1.236(6) .
O37 C74 1.409(7) .
O37 H37 0.881(10) .
O36 C75 1.448(7) .
O36 H36 0.884(10) .
O35 C73 1.429(7) .
O35 H35 0.874(10) .
O40 H40A 0.8788 .
O40 H40B 0.8794 .
O41 H41A 0.8905 .
O41 H41B 0.8896 .
O39 C76 1.439(6) .
O39 H39 0.873(9) .
O38 C77 1.421(7) .
O38 H38 0.871(9) .
O45 C83 1.410(10) .
O45 H45 0.8400 .
O47 H47D 0.8707 .
O47 H47E 0.8705 .
O44 C82 1.459(15) .
O44 H44 0.8400 .
O42 C84 1.366(10) .
O42 H42 0.8400 .
O43 C81 1.471(12) .
O43 H43A 0.8400 .
N4 C79 1.492(8) .
N4 C78 1.499(7) .
N4 C80 1.499(7) .
N4 H4A 1.0000 .
C37 C38 1.384(8) .
C37 C42 1.416(8) .
C38 C39 1.409(8) .
C38 C43 1.510(8) .
C39 C40 1.374(9) .
C39 H39A 0.9500 .
C40 C41 1.396(9) .
C40 H40 0.9500 .
C41 C42 1.390(8) .
C41 H41 0.9500 .
C42 C46 1.525(8) .
C43 C45 1.522(9) .
C43 C44 1.535(9) .
C43 H43 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C46 C47 1.526(8) .
C46 C48 1.539(8) .
C46 H46 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C61 C62 1.388(8) .
C61 C66 1.392(9) .
C66 C65 1.386(10) .
C66 C70 1.512(10) .
C65 C64 1.356(13) .
C65 H65 0.9500 .
C64 C63 1.386(12) .
C64 H64 0.9500 .
C63 C62 1.431(9) .
C63 H63 0.9500 .
C62 C67 1.501(11) .
C70 C71 1.511(11) .
C70 C72 1.518(10) .
C70 H70 1.0000 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C67 C68 1.489(12) .
C67 C69 1.494(12) .
C67 H67 1.0000 .
C49 C50 1.389(9) .
C49 C54 1.411(8) .
C50 C51 1.404(10) .
C50 C60 1.501(10) .
C51 C52 1.378(12) .
C51 H51 0.9500 .
C52 C53 1.369(12) .
C52 H52 0.9500 .
C53 C54 1.389(9) .
C53 H53 0.9500 .
C54 C57 1.509(10) .
C60 C55B 1.452(17) .
C60 C56 1.528(11) .
C60 C55A 1.623(13) .
C60 H60 1.0000 .
C55A H55A 0.9800 .
C55A H55B 0.9800 .
C55A H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C59B 1.448(16) .
C57 C58A 1.454(13) .
C57 C59A 1.571(15) .
C57 C58B 1.69(2) .
C57 H57 1.0000 .
C57 H57A 0.9(2) .
C58A H58A 0.9800 .
C58A H58B 0.9800 .
C58A H58C 0.9800 .
C59A H59A 0.9800 .
C59A H59B 0.9800 .
C59A H59C 0.9800 .
C13 C14 1.392(8) .
C13 C18 1.403(8) .
C14 C15 1.399(8) .
C14 C19 1.524(8) .
C15 C16 1.377(9) .
C15 H15 0.9500 .
C16 C17 1.374(9) .
C16 H16 0.9500 .
C17 C18 1.408(8) .
C17 H17 0.9500 .
C18 C22 1.513(8) .
C19 C20 1.522(8) .
C19 C21 1.526(10) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.522(10) .
C22 C23 1.539(9) .
C22 H22 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C1 C2 1.403(8) .
C1 C6 1.403(8) .
C2 C3 1.393(9) .
C2 C7 1.520(8) .
C3 C4 1.394(10) .
C3 H3 0.9500 .
C4 C5 1.377(10) .
C4 H4 0.9500 .
C5 C6 1.398(9) .
C5 H5 0.9500 .
C6 C10 1.522(9) .
C7 C8 1.522(10) .
C7 C9 1.527(10) .
C7 H7 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C12 1.506(10) .
C10 C11 1.524(10) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C25 C30 1.399(7) .
C25 C26 1.404(7) .
C26 C27 1.401(8) .
C26 C31 1.520(7) .
C27 C28 1.393(9) .
C28 C29 1.372(10) .
C28 H28 0.9500 .
C29 C30 1.405(8) .
C29 H29 0.9500 .
C30 C34 1.519(8) .
C31 C32 1.527(8) .
C31 C33 1.530(8) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C36 1.519(8) .
C34 C35 1.533(9) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C80 1.518(11) 2_666
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C58B H58D 0.9800 .
C58B H58E 0.9800 .
C58B H58F 0.9800 .
C59B H59D 0.9800 .
C59B H59E 0.9800 .
C59B H59F 0.9800 .
C59B H57A 0.6(2) .
C55B H55D 0.9800 .
C55B H55E 0.9800 .
C55B H55F 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O0AA C85 1.343(12) .
O0AA H0AA 0.8400 .
C85 O46 1.345(14) .
O46 H46A 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O40 H40A O45 0.88 1.87 2.687(6) 153.4 .
O40 H40B O46 0.88 2.04 2.692(13) 130.5 .
O41 H41A O47 0.89 2.16 2.685(6) 117.3 2_776
O41 H41B O48 0.89 1.74 2.614(8) 166.5 .
O45 H45 O47 0.84 2.00 2.822(8) 166.2 .
O47 H47D O30 0.87 2.40 3.077(7) 134.6 .
O47 H47D O31 0.87 2.24 3.068(8) 158.4 .
O47 H47D N2 0.87 2.64 3.446(8) 154.6 .
O47 H47E O44 0.87 1.69 2.550(12) 167.0 .
O44 H44 O43 0.84 2.04 2.801(11) 151.3 .
O42 H42 O6 0.84 2.61 3.041(7) 113.3 .
O43 H43A O34 0.84 2.07 2.894(8) 167.4 2_666
C74 H74C O36 0.98 2.60 3.201(9) 119.6 .
C73 H73C O15 0.98 2.66 3.259(7) 119.7 .
C78 H78B O34 0.98 2.65 3.228(8) 117.8 2_666
C78 H78C O29 0.98 2.44 3.311(8) 147.4 .
C79 H79A O29 0.98 2.62 3.411(8) 137.8 .
C79 H79B O32 0.98 2.47 3.209(8) 132.4 .
C76 H76B O28 0.98 2.62 3.195(9) 117.6 2_667
C76 H76C O27 0.98 2.43 3.043(8) 120.0 .
C83 H83C O31 0.98 2.61 3.584(13) 170.5 2_776
C84 H84B O48 0.98 2.64 3.504(13) 147.8 .
O0AA H0AA O11 0.84 1.93 2.713(9) 154.8 .
O46 H46A O11 0.84 1.85 2.675(11) 166.9 .
O37 H37 O1 0.881(10) 2.14(3) 2.931(6) 150(4) .
O35 H35 O42 0.874(10) 1.722(11) 2.596(7) 178(6) .
O38 H38 O27 0.871(9) 2.61(6) 3.064(6) 113(5) 2_667
O38 H38 O28 0.871(9) 1.949(17) 2.806(6) 168(6) 2_667
O38 H38 N1 0.871(9) 2.55(4) 3.275(6) 141(5) 2_667
O25 H25 O24 0.864(10) 2.58(4) 3.305(5) 143(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O15 P4 O13 C37 116.8(4) .
O16 P4 O13 C37 -4.7(5) .
O14 P4 O13 C37 -124.6(4) .
O15 P4 O16 Er5 77.0(6) .
O14 P4 O16 Er5 -51.0(6) .
O13 P4 O16 Er5 -165.9(5) .
O16 P4 O15 Er2 -85.5(3) .
O14 P4 O15 Er2 42.6(3) .
O13 P4 O15 Er2 156.1(2) .
O15 P4 O14 Er3 -44.3(4) .
O16 P4 O14 Er3 84.2(3) .
O13 P4 O14 Er3 -158.7(3) .
O23 P6 O21 C61 -142.4(4) .
O22 P6 O21 C61 98.1(4) .
O24 P6 O21 C61 -21.5(5) .
O23 P6 O24 Er5 -88.3(7) .
O22 P6 O24 Er5 39.4(8) .
O21 P6 O24 Er5 156.3(6) .
O22 P6 O23 Er1 -54.8(3) .
O24 P6 O23 Er1 72.4(3) .
O21 P6 O23 Er1 -170.7(3) .
O23 P6 O22 Er3 41.6(4) .
O24 P6 O22 Er3 -86.7(3) .
O21 P6 O22 Er3 156.2(3) .
O19 P5 O17 C49 107.1(5) .
O20 P5 O17 C49 -14.4(5) .
O18 P5 O17 C49 -134.1(5) .
O20 P5 O19 Er1 -82.2(3) .
O18 P5 O19 Er1 46.9(4) .
O17 P5 O19 Er1 160.7(3) .
O19 P5 O18 Er2 -53.5(3) .
O20 P5 O18 Er2 76.0(3) .
O17 P5 O18 Er2 -168.6(3) .
O19 P5 O20 Er5 47.1(8) .
O18 P5 O20 Er5 -81.7(8) .
O17 P5 O20 Er5 164.2(7) .
O8 P2 O5 C13 -113.1(4) .
O6 P2 O5 C13 11.5(5) .
O7 P2 O5 C13 126.3(4) .
Er2 P2 O5 C13 66.2(4) .
O6 P2 O8 Er4 49.7(6) .
O7 P2 O8 Er4 -73.1(5) .
O5 P2 O8 Er4 170.0(5) .
Er2 P2 O8 Er4 -9.4(6) .
O8 P2 O6 Er2 -119.45(19) .
O7 P2 O6 Er2 7.0(2) .
O5 P2 O6 Er2 122.95(18) .
O8 P2 O7 Er1 -25.8(7) .
O6 P2 O7 Er1 -153.9(6) .
O5 P2 O7 Er1 89.1(6) .
Er2 P2 O7 Er1 -147.4(6) .
O8 P2 O7 Er2 121.59(19) .
O6 P2 O7 Er2 -6.5(2) .
O5 P2 O7 Er2 -123.48(16) .
O4 P1 O1 C1 -84.2(4) .
O3 P1 O1 C1 153.0(4) .
O2 P1 O1 C1 40.4(4) .
Er1 P1 O1 C1 96.5(4) .
O3 P1 O4 Er4 -19.9(5) .
O2 P1 O4 Er4 103.1(4) .
O1 P1 O4 Er4 -135.2(4) .
Er1 P1 O4 Er4 44.1(5) .
O4 P1 O3 Er3 -78.4(6) .
O2 P1 O3 Er3 154.0(5) .
O1 P1 O3 Er3 38.6(6) .
Er1 P1 O3 Er3 160.3(6) .
O4 P1 O3 Er1 121.23(19) .
O2 P1 O3 Er1 -6.3(2) .
O1 P1 O3 Er1 -121.76(17) .
O4 P1 O2 Er1 -121.6(2) .
O3 P1 O2 Er1 6.6(2) .
O1 P1 O2 Er1 118.14(18) .
O12 P3 O9 C25 32.2(4) .
O11 P3 O9 C25 154.8(4) .
O10 P3 O9 C25 -93.0(4) .
Er3 P3 O9 C25 -155.7(3) .
O12 P3 O11 Er3 -121.3(2) .
O10 P3 O11 Er3 5.1(2) .
O9 P3 O11 Er3 120.39(18) .
O12 P3 O10 Er2 -26.8(7) .
O11 P3 O10 Er2 -153.6(6) .
O9 P3 O10 Er2 95.2(6) .
Er3 P3 O10 Er2 -149.1(7) .
O12 P3 O10 Er3 122.30(18) .
O11 P3 O10 Er3 -4.5(2) .
O9 P3 O10 Er3 -115.71(17) .
O11 P3 O12 Er4 51.6(5) .
O10 P3 O12 Er4 -70.2(5) .
O9 P3 O12 Er4 167.2(4) .
Er3 P3 O12 Er4 -4.1(5) .
Er4 O29 N2 O31 -178.5(6) .
Er4 O29 N2 O30 3.9(6) .
Er4 O30 N2 O31 178.5(6) .
Er4 O30 N2 O29 -3.9(6) .
Er5 O26 N1 O28 -177.7(5) .
Er5 O26 N1 O27 0.9(5) .
Er5 O27 N1 O28 177.7(5) .
Er5 O27 N1 O26 -0.9(5) .
Er1 O33 N3 O34 -167.4(5) .
Er1 O33 N3 O32 14.1(5) .
Er1 O32 N3 O34 167.3(5) .
Er1 O32 N3 O33 -14.1(5) .
P4 O13 C37 C38 -101.8(5) .
P4 O13 C37 C42 83.3(6) .
O13 C37 C38 C39 -176.0(5) .
C42 C37 C38 C39 -1.4(8) .
O13 C37 C38 C43 0.1(8) .
C42 C37 C38 C43 174.7(5) .
C37 C38 C39 C40 0.0(9) .
C43 C38 C39 C40 -176.2(6) .
C38 C39 C40 C41 0.9(9) .
C39 C40 C41 C42 -0.3(9) .
C40 C41 C42 C37 -1.0(8) .
C40 C41 C42 C46 176.0(5) .
C38 C37 C42 C41 1.9(8) .
O13 C37 C42 C41 176.5(4) .
C38 C37 C42 C46 -175.1(5) .
O13 C37 C42 C46 -0.5(7) .
C37 C38 C43 C45 -107.5(7) .
C39 C38 C43 C45 68.5(7) .
C37 C38 C43 C44 129.5(6) .
C39 C38 C43 C44 -54.5(8) .
C41 C42 C46 C47 13.0(7) .
C37 C42 C46 C47 -170.1(5) .
C41 C42 C46 C48 -109.9(6) .
C37 C42 C46 C48 67.0(7) .
P6 O21 C61 C62 98.6(6) .
P6 O21 C61 C66 -87.4(6) .
C62 C61 C66 C65 -2.4(10) .
O21 C61 C66 C65 -175.9(6) .
C62 C61 C66 C70 175.1(6) .
O21 C61 C66 C70 1.6(9) .
C61 C66 C65 C64 1.0(11) .
C70 C66 C65 C64 -176.6(7) .
C66 C65 C64 C63 -0.8(13) .
C65 C64 C63 C62 1.9(12) .
C66 C61 C62 C63 3.4(9) .
O21 C61 C62 C63 177.0(5) .
C66 C61 C62 C67 -177.0(7) .
O21 C61 C62 C67 -3.4(9) .
C64 C63 C62 C61 -3.1(10) .
C64 C63 C62 C67 177.4(7) .
C65 C66 C70 C71 -59.1(10) .
C61 C66 C70 C71 123.4(8) .
C65 C66 C70 C72 66.5(9) .
C61 C66 C70 C72 -110.9(7) .
C61 C62 C67 C68 -130.3(8) .
C63 C62 C67 C68 49.2(11) .
C61 C62 C67 C69 105.9(9) .
C63 C62 C67 C69 -74.6(10) .
P5 O17 C49 C50 90.7(6) .
P5 O17 C49 C54 -92.8(6) .
O17 C49 C50 C51 178.6(5) .
C54 C49 C50 C51 2.3(9) .
O17 C49 C50 C60 -0.6(9) .
C54 C49 C50 C60 -176.9(6) .
C49 C50 C51 C52 -2.8(10) .
C60 C50 C51 C52 176.5(7) .
C50 C51 C52 C53 1.3(11) .
C51 C52 C53 C54 1.0(11) .
C52 C53 C54 C49 -1.5(9) .
C52 C53 C54 C57 177.5(7) .
C50 C49 C54 C53 -0.2(9) .
O17 C49 C54 C53 -176.5(5) .
C50 C49 C54 C57 -179.2(6) .
O17 C49 C54 C57 4.5(9) .
C49 C50 C60 C55B -117(2) .
C51 C50 C60 C55B 64(2) .
C49 C50 C60 C56 86.2(7) .
C51 C50 C60 C56 -93.0(8) .
C49 C50 C60 C55A -155.8(7) .
C51 C50 C60 C55A 24.9(9) .
C53 C54 C57 C59B 100.1(14) .
C49 C54 C57 C59B -81.0(14) .
C53 C54 C57 C58A -75.7(9) .
C49 C54 C57 C58A 103.2(9) .
C53 C54 C57 C59A 57.1(11) .
C49 C54 C57 C59A -124.0(9) .
C53 C54 C57 C58B -20.4(12) .
C49 C54 C57 C58B 158.5(10) .
P2 O5 C13 C14 -100.2(5) .
P2 O5 C13 C18 83.0(6) .
C18 C13 C14 C15 1.0(9) .
O5 C13 C14 C15 -175.7(5) .
C18 C13 C14 C19 179.6(6) .
O5 C13 C14 C19 2.9(8) .
C13 C14 C15 C16 -1.1(9) .
C19 C14 C15 C16 -179.6(6) .
C14 C15 C16 C17 0.2(11) .
C15 C16 C17 C18 0.7(11) .
C14 C13 C18 C17 -0.1(9) .
O5 C13 C18 C17 176.5(5) .
C14 C13 C18 C22 -177.7(6) .
O5 C13 C18 C22 -1.0(9) .
C16 C17 C18 C13 -0.8(10) .
C16 C17 C18 C22 176.8(6) .
C13 C14 C19 C20 157.6(6) .
C15 C14 C19 C20 -23.9(9) .
C13 C14 C19 C21 -76.6(7) .
C15 C14 C19 C21 101.9(7) .
C13 C18 C22 C24 77.2(7) .
C17 C18 C22 C24 -100.2(7) .
C13 C18 C22 C23 -158.4(6) .
C17 C18 C22 C23 24.2(9) .
P1 O1 C1 C2 -93.8(6) .
P1 O1 C1 C6 89.2(6) .
C6 C1 C2 C3 -4.2(10) .
O1 C1 C2 C3 178.9(5) .
C6 C1 C2 C7 169.6(6) .
O1 C1 C2 C7 -7.2(9) .
C1 C2 C3 C4 0.6(10) .
C7 C2 C3 C4 -173.2(7) .
C2 C3 C4 C5 2.0(11) .
C3 C4 C5 C6 -1.2(11) .
C4 C5 C6 C1 -2.2(10) .
C4 C5 C6 C10 173.1(7) .
C2 C1 C6 C5 5.0(9) .
O1 C1 C6 C5 -178.2(5) .
C2 C1 C6 C10 -170.3(6) .
O1 C1 C6 C10 6.6(9) .
C3 C2 C7 C8 -45.8(9) .
C1 C2 C7 C8 140.5(6) .
C3 C2 C7 C9 78.7(9) .
C1 C2 C7 C9 -95.0(7) .
C5 C6 C10 C12 43.8(9) .
C1 C6 C10 C12 -141.2(7) .
C5 C6 C10 C11 -79.1(8) .
C1 C6 C10 C11 95.9(7) .
P3 O9 C25 C30 -86.8(6) .
P3 O9 C25 C26 99.6(5) .
C30 C25 C26 C27 6.3(9) .
O9 C25 C26 C27 179.6(5) .
C30 C25 C26 C31 -171.3(5) .
O9 C25 C26 C31 2.0(8) .
C25 C26 C27 C28 -2.5(9) .
C31 C26 C27 C28 175.1(6) .
C26 C27 C28 C29 -1.3(11) .
C27 C28 C29 C30 1.5(11) .
O9 C25 C30 C29 -179.4(5) .
C26 C25 C30 C29 -6.1(9) .
O9 C25 C30 C34 -3.1(8) .
C26 C25 C30 C34 170.2(6) .
C28 C29 C30 C25 2.1(10) .
C28 C29 C30 C34 -174.2(6) .
C27 C26 C31 C32 16.9(8) .
C25 C26 C31 C32 -165.6(5) .
C27 C26 C31 C33 -108.0(6) .
C25 C26 C31 C33 69.5(7) .
C25 C30 C34 C36 160.4(6) .
C29 C30 C34 C36 -23.5(9) .
C25 C30 C34 C35 -75.5(7) .
C29 C30 C34 C35 100.6(7) .
C79 N4 C80 C80 -173.3(6) 2_666
C78 N4 C80 C80 62.2(8) 2_666
