#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:39:15 +0100 (lun 09 de ene de 2017) $
#$Revision: 190203 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/11/7041135.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_7041135
loop_
_publ_author_name
'Zhang, Ru-Xia'
'Chang, Yi-Xin'
'Shen, Hai-Yun'
'Wang, Wen-Min'
'Zhou, Xiao-Pu'
'Wang, Ni-Ni'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 Modulation of the relaxation dynamics of linear-shaped tetranuclear
 rare-earth clusters through utilizing different solvents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19117
_journal_page_last               19126
_journal_paper_doi               10.1039/c6dt03500k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C162 H138 Ho4 N14 O24'
_chemical_formula_weight         3324.58
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.824(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2840(7)
_cell_length_b                   23.5234(10)
_cell_length_c                   18.8185(8)
_cell_measurement_reflns_used    14695
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7361.2(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65394
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  0.7780
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16851
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+2.8907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14833
_reflns_number_total             16851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041127--7041135.cif.
;
_cod_database_code               7041135
_shelx_shelxl_version_number     2014/8
_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   0.667
_shelx_estimated_absorpt_t_max   0.778
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ho1 Ho 0.97761(2) 0.92141(2) 0.97365(2) 0.01860(3) Uani 1 1 d . U
Ho2 Ho 0.98270(2) 0.71109(2) 0.80004(2) 0.02171(3) Uani 1 1 d . U
O1 O 0.91964(9) 1.01222(6) 0.97799(8) 0.0215(3) Uani 1 1 d . .
O2 O 1.05107(9) 0.83696(6) 0.99830(8) 0.0239(3) Uani 1 1 d . .
O3 O 1.13629(11) 0.66187(7) 0.93969(10) 0.0329(4) Uani 1 1 d . .
H3 H 1.1258 0.6391 0.9039 0.049 Uiso 1 1 calc R U
O4 O 0.99387(9) 0.92213(7) 1.09825(8) 0.0257(3) Uani 1 1 d . .
O5 O 0.86856(9) 0.87691(7) 0.99368(9) 0.0267(3) Uani 1 1 d . .
O6 O 1.10670(9) 0.73540(7) 0.78754(9) 0.0299(4) Uani 1 1 d . .
O7 O 0.96491(9) 0.78581(7) 0.71684(9) 0.0272(3) Uani 1 1 d . .
O8 O 0.93452(10) 0.64255(7) 0.86360(9) 0.0298(4) Uani 1 1 d . .
O9 O 0.84715(9) 0.72728(7) 0.78136(9) 0.0273(3) Uani 1 1 d . .
O10 O 1.06063(10) 0.62523(7) 0.80509(9) 0.0297(4) Uani 1 1 d . .
O11 O 0.94299(10) 0.66850(8) 0.68786(9) 0.0326(4) Uani 1 1 d . .
O12 O 1.06009(10) 0.93641(7) 0.88920(9) 0.0267(3) Uani 1 1 d . .
H12 H 1.0903 0.9703 0.9032 0.032 Uiso 1 1 calc R U
N1 N 0.86531(10) 0.94197(8) 0.86545(10) 0.0203(3) Uani 1 1 d . .
N2 N 0.94309(10) 0.84501(8) 0.87686(10) 0.0203(3) Uani 1 1 d . .
N3 N 0.98796(11) 0.79534(7) 0.88603(10) 0.0213(4) Uani 1 1 d . .
N4 N 1.08381(11) 0.70722(8) 0.92373(11) 0.0248(4) Uani 1 1 d . .
C1 C 0.82112(12) 0.98917(9) 0.86702(12) 0.0210(4) Uani 1 1 d . .
C2 C 0.85081(12) 1.02662(9) 0.92800(12) 0.0214(4) Uani 1 1 d . .
C3 C 0.80687(13) 1.07488(10) 0.93172(13) 0.0260(5) Uani 1 1 d . .
H3A H 0.8252 1.1005 0.9718 0.031 Uiso 1 1 calc R U
C4 C 0.73495(14) 1.08671(10) 0.87669(14) 0.0287(5) Uani 1 1 d . .
H4 H 0.7064 1.1206 0.8803 0.034 Uiso 1 1 calc R U
C5 C 0.70504(13) 1.05091(10) 0.81833(13) 0.0274(5) Uani 1 1 d . .
H5 H 0.6559 1.0595 0.7826 0.033 Uiso 1 1 calc R U
C6 C 0.74823(13) 1.00107(10) 0.81193(12) 0.0244(4) Uani 1 1 d . .
C7 C 0.72513(14) 0.96168(10) 0.75325(13) 0.0273(5) Uani 1 1 d . .
H7 H 0.6773 0.9679 0.7148 0.033 Uiso 1 1 calc R U
C8 C 0.77115(14) 0.91477(10) 0.75147(13) 0.0267(5) Uani 1 1 d . .
H8 H 0.7566 0.8890 0.7111 0.032 Uiso 1 1 calc R U
C9 C 0.84079(13) 0.90495(9) 0.81043(12) 0.0217(4) Uani 1 1 d . .
C10 C 0.88734(12) 0.85248(9) 0.81650(12) 0.0228(4) Uani 1 1 d . .
H10 H 0.8769 0.8252 0.7778 0.027 Uiso 1 1 calc R U
C11 C 1.04232(12) 0.79719(9) 0.95193(12) 0.0215(4) Uani 1 1 d . .
C12 C 1.09886(13) 0.74767(9) 0.97059(12) 0.0238(4) Uani 1 1 d . .
C13 C 1.16837(15) 0.74914(12) 1.03841(14) 0.0346(6) Uani 1 1 d . .
H13A H 1.1644 0.7171 1.0705 0.052 Uiso 1 1 calc R U
H13B H 1.1674 0.7849 1.0649 0.052 Uiso 1 1 calc R U
H13C H 1.2188 0.7464 1.0243 0.052 Uiso 1 1 calc R U
C14 C 1.05907(15) 0.95613(11) 1.24053(13) 0.0314(5) Uani 1 1 d . .
H14 H 1.0934 0.9520 1.2091 0.038 Uiso 1 1 calc R U
C15 C 1.08772(17) 0.98269(12) 1.30833(14) 0.0374(6) Uani 1 1 d . .
H15 H 1.1418 0.9957 1.3235 0.045 Uiso 1 1 calc R U
C16 C 1.03835(18) 0.99026(12) 1.35355(14) 0.0408(6) Uani 1 1 d . .
H16 H 1.0578 1.0092 1.3996 0.049 Uiso 1 1 calc R U
C17 C 0.96011(17) 0.97026(12) 1.33190(14) 0.0385(6) Uani 1 1 d . .
H17 H 0.9259 0.9754 1.3633 0.046 Uiso 1 1 calc R U
C18 C 0.93140(15) 0.94275(12) 1.26462(14) 0.0332(5) Uani 1 1 d . .
H18 H 0.8778 0.9288 1.2503 0.040 Uiso 1 1 calc R U
C19 C 0.98104(14) 0.93549(10) 1.21780(12) 0.0280(5) Uani 1 1 d . .
C20 C 0.95077(14) 0.91154(10) 1.14137(12) 0.0259(5) Uani 1 1 d . .
C21 C 0.87858(15) 0.88119(12) 1.12071(14) 0.0356(6) Uani 1 1 d . .
H21 H 0.8550 0.8692 1.1583 0.043 Uiso 1 1 calc R U
C22 C 0.83931(14) 0.86767(10) 1.04736(13) 0.0274(5) Uani 1 1 d . .
C23 C 0.75584(14) 0.84384(11) 1.02720(14) 0.0303(5) Uani 1 1 d . .
C24 C 0.71348(15) 0.83250(11) 1.07875(14) 0.0339(5) Uani 1 1 d . .
H24 H 0.7386 0.8381 1.1298 0.041 Uiso 1 1 calc R U
C25 C 0.63476(16) 0.81309(13) 1.05594(16) 0.0398(6) Uani 1 1 d . .
H25 H 0.6066 0.8053 1.0917 0.048 Uiso 1 1 calc R U
C26 C 0.59714(17) 0.80508(13) 0.98280(17) 0.0420(6) Uani 1 1 d . .
H26 H 0.5430 0.7923 0.9677 0.050 Uiso 1 1 calc R U
C27 C 0.63861(18) 0.81579(15) 0.93069(17) 0.0495(8) Uani 1 1 d . .
H27 H 0.6129 0.8102 0.8797 0.059 Uiso 1 1 calc R U
C28 C 0.71725(17) 0.83454(14) 0.95295(15) 0.0450(7) Uani 1 1 d . .
H28 H 0.7455 0.8412 0.9169 0.054 Uiso 1 1 calc R U
C29 C 1.26200(16) 0.78106(12) 0.70426(16) 0.0385(6) Uani 1 1 d . .
H29 H 1.2349 0.8093 0.6705 0.046 Uiso 1 1 calc R U
C30 C 1.34347(17) 0.77071(15) 0.71296(18) 0.0472(7) Uani 1 1 d . .
H30 H 1.3718 0.7920 0.6852 0.057 Uiso 1 1 calc R U
C31 C 1.38296(16) 0.72980(14) 0.76143(17) 0.0442(7) Uani 1 1 d . .
H31 H 1.4384 0.7228 0.7669 0.053 Uiso 1 1 calc R U
C32 C 1.34257(16) 0.69902(13) 0.80198(16) 0.0406(6) Uani 1 1 d . .
H32 H 1.3701 0.6707 0.8354 0.049 Uiso 1 1 calc R U
C33 C 1.26143(15) 0.70926(11) 0.79413(14) 0.0321(5) Uani 1 1 d . .
H33 H 1.2339 0.6881 0.8227 0.039 Uiso 1 1 calc R U
C34 C 1.22024(13) 0.75024(10) 0.74478(13) 0.0273(5) Uani 1 1 d . .
C35 C 1.13267(13) 0.75854(10) 0.73782(13) 0.0258(4) Uani 1 1 d . .
C36 C 1.08434(14) 0.79003(10) 0.67878(13) 0.0290(5) Uani 1 1 d . .
H36 H 1.1076 0.8034 0.6416 0.035 Uiso 1 1 calc R U
C37 C 1.00336(13) 0.80266(10) 0.67223(12) 0.0249(4) Uani 1 1 d . .
C38 C 0.95717(14) 0.83800(10) 0.60839(12) 0.0270(5) Uani 1 1 d . .
C39 C 0.99361(17) 0.86774(13) 0.56252(16) 0.0418(6) Uani 1 1 d . .
H39 H 1.0505 0.8676 0.5726 0.050 Uiso 1 1 calc R U
C40 C 0.9477(2) 0.89770(14) 0.50201(17) 0.0491(8) Uani 1 1 d . .
H40 H 0.9736 0.9181 0.4714 0.059 Uiso 1 1 calc R U
C41 C 0.86579(18) 0.89823(12) 0.48599(16) 0.0439(7) Uani 1 1 d . .
H41 H 0.8346 0.9182 0.4440 0.053 Uiso 1 1 calc R U
C42 C 0.82896(17) 0.86953(13) 0.53149(18) 0.0461(7) Uani 1 1 d . .
H42 H 0.7720 0.8701 0.5211 0.055 Uiso 1 1 calc R U
C43 C 0.87421(15) 0.83977(12) 0.59252(16) 0.0383(6) Uani 1 1 d . .
H43 H 0.8479 0.8204 0.6237 0.046 Uiso 1 1 calc R U
C44 C 0.93634(16) 0.52757(11) 0.89437(14) 0.0372(6) Uani 1 1 d . .
H44 H 0.9798 0.5424 0.8783 0.045 Uiso 1 1 calc R U
C45 C 0.9406(2) 0.47253(12) 0.92176(16) 0.0491(8) Uani 1 1 d . .
H45 H 0.9862 0.4494 0.9236 0.059 Uiso 1 1 calc R U
C46 C 0.8774(2) 0.45167(13) 0.94642(16) 0.0545(9) Uani 1 1 d . .
H46 H 0.8801 0.4142 0.9657 0.065 Uiso 1 1 calc R U
C47 C 0.8112(2) 0.48471(14) 0.94322(17) 0.0545(9) Uani 1 1 d . .
H47 H 0.7683 0.4700 0.9603 0.065 Uiso 1 1 calc R U
C48 C 0.8064(2) 0.53980(12) 0.91511(16) 0.0435(7) Uani 1 1 d . .
H48 H 0.7605 0.5626 0.9130 0.052 Uiso 1 1 calc R U
C49 C 0.86915(16) 0.56127(10) 0.89017(13) 0.0311(5) Uani 1 1 d . .
C50 C 0.86721(14) 0.61920(10) 0.85709(12) 0.0268(5) Uani 1 1 d . .
C51 C 0.79346(14) 0.64386(10) 0.81940(13) 0.0289(5) Uani 1 1 d . .
H51 H 0.7453 0.6237 0.8176 0.035 Uiso 1 1 calc R U
C52 C 0.78761(14) 0.69648(10) 0.78452(13) 0.0256(4) Uani 1 1 d . .
C53 C 0.70602(14) 0.72051(10) 0.74916(13) 0.0264(5) Uani 1 1 d . .
C54 C 0.64226(15) 0.68718(11) 0.70866(14) 0.0320(5) Uani 1 1 d . .
H54 H 0.6495 0.6475 0.7039 0.038 Uiso 1 1 calc R U
C55 C 0.56856(16) 0.71192(12) 0.67549(16) 0.0379(6) Uani 1 1 d . .
H55 H 0.5257 0.6891 0.6473 0.046 Uiso 1 1 calc R U
C56 C 0.55677(15) 0.76914(13) 0.68298(16) 0.0384(6) Uani 1 1 d . .
H56 H 0.5057 0.7856 0.6607 0.046 Uiso 1 1 calc R U
C57 C 0.61992(15) 0.80308(12) 0.72332(17) 0.0388(6) Uani 1 1 d . .
H57 H 0.6121 0.8427 0.7284 0.047 Uiso 1 1 calc R U
C58 C 0.69366(15) 0.77862(11) 0.75569(15) 0.0331(5) Uani 1 1 d . .
H58 H 0.7367 0.8017 0.7829 0.040 Uiso 1 1 calc R U
C59 C 1.15483(16) 0.52734(11) 0.84954(15) 0.0350(5) Uani 1 1 d . .
H59 H 1.1241 0.5402 0.8813 0.042 Uiso 1 1 calc R U
C60 C 1.21062(18) 0.48407(12) 0.87287(17) 0.0424(6) Uani 1 1 d . .
H60 H 1.2175 0.4673 0.9201 0.051 Uiso 1 1 calc R U
C61 C 1.25600(17) 0.46539(13) 0.82776(18) 0.0448(7) Uani 1 1 d . .
H61 H 1.2940 0.4357 0.8438 0.054 Uiso 1 1 calc R U
C62 C 1.24615(17) 0.48987(13) 0.75915(18) 0.0447(7) Uani 1 1 d . .
H62 H 1.2777 0.4770 0.7282 0.054 Uiso 1 1 calc R U
C63 C 1.19040(17) 0.53308(12) 0.73513(17) 0.0405(6) Uani 1 1 d . .
H63 H 1.1843 0.5497 0.6879 0.049 Uiso 1 1 calc R U
C64 C 1.14318(15) 0.55226(11) 0.78002(15) 0.0324(5) Uani 1 1 d . .
C65 C 1.07936(14) 0.59662(10) 0.75507(13) 0.0288(5) Uani 1 1 d . .
C66 C 1.04277(16) 0.60281(12) 0.67945(14) 0.0353(5) Uani 1 1 d . .
H66 H 1.0646 0.5821 0.6461 0.042 Uiso 1 1 calc R U
C67 C 0.97600(15) 0.63767(11) 0.64970(14) 0.0314(5) Uani 1 1 d . .
C68 C 0.93966(15) 0.64055(13) 0.56759(14) 0.0381(6) Uani 1 1 d . .
C69 C 0.9496(2) 0.59873(17) 0.51913(17) 0.0538(8) Uani 1 1 d . .
H69 H 0.9809 0.5660 0.5373 0.065 Uiso 1 1 calc R U
C70 C 0.9136(2) 0.6046(2) 0.4436(2) 0.0738(12) Uani 1 1 d . .
H70 H 0.9198 0.5754 0.4107 0.089 Uiso 1 1 calc R U
C71 C 0.8695(2) 0.6520(2) 0.41629(18) 0.0697(12) Uani 1 1 d . .
H71 H 0.8455 0.6557 0.3647 0.084 Uiso 1 1 calc R U
C72 C 0.8601(2) 0.69415(19) 0.46369(19) 0.0615(10) Uani 1 1 d . .
H72 H 0.8306 0.7275 0.4449 0.074 Uiso 1 1 calc R U
C73 C 0.89397(17) 0.68797(15) 0.53921(16) 0.0456(7) Uani 1 1 d . .
H73 H 0.8857 0.7167 0.5719 0.055 Uiso 1 1 calc R U
C74 C 1.08008(16) 0.91281(11) 0.82568(14) 0.0322(5) Uani 1 1 d . .
H74A H 1.0876 0.9441 0.7931 0.039 Uiso 1 1 calc R U
H74B H 1.0349 0.8890 0.7975 0.039 Uiso 1 1 calc R U
C75 C 1.15533(18) 0.87739(13) 0.84730(18) 0.0450(7) Uani 1 1 d . .
H75A H 1.1993 0.9000 0.8784 0.068 Uiso 1 1 calc R U
H75B H 1.1697 0.8652 0.8028 0.068 Uiso 1 1 calc R U
H75C H 1.1460 0.8439 0.8748 0.068 Uiso 1 1 calc R U
N5 N 0.8958(5) 0.6381(2) 0.0700(3) 0.187(4) Uani 1 1 d . .
C76 C 0.8893(3) 0.6730(2) 0.0303(2) 0.0756(12) Uani 1 1 d . .
C77 C 0.8699(3) 0.72456(17) -0.0069(3) 0.0759(12) Uani 1 1 d . .
H77A H 0.8143 0.7348 -0.0091 0.114 Uiso 1 1 calc R U
H77B H 0.8754 0.7208 -0.0572 0.114 Uiso 1 1 calc R U
H77C H 0.9063 0.7543 0.0194 0.114 Uiso 1 1 calc R U
N6 N 0.3211(3) 0.3667(2) -0.0133(2) 0.1088(17) Uani 1 1 d . .
C78 C 0.3606(2) 0.35206(19) 0.0434(2) 0.0664(10) Uani 1 1 d . .
C79 C 0.4116(2) 0.33343(16) 0.1131(2) 0.0608(9) Uani 1 1 d . .
H79A H 0.3810 0.3086 0.1374 0.091 Uiso 1 1 calc R U
H79B H 0.4311 0.3665 0.1445 0.091 Uiso 1 1 calc R U
H79C H 0.4574 0.3124 0.1050 0.091 Uiso 1 1 calc R U
N7 N 0.21469(19) 0.00234(12) -0.08515(17) 0.0555(7) Uani 1 1 d . .
C80 C 0.2705(2) 0.01296(14) -0.0380(2) 0.0567(8) Uani 1 1 d . .
C81 C 0.3368(3) 0.02767(19) 0.0227(3) 0.0949(17) Uani 1 1 d . .
H81A H 0.3815 0.0409 0.0043 0.142 Uiso 1 1 calc R U
H81B H 0.3537 -0.0057 0.0542 0.142 Uiso 1 1 calc R U
H81C H 0.3207 0.0580 0.0515 0.142 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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
O5 Ho1 O4 73.08(6) . .
O5 Ho1 O2 90.34(6) . .
O4 Ho1 O2 83.94(6) . .
O5 Ho1 O1 144.39(6) . 3_777
O4 Ho1 O1 74.31(5) . 3_777
O2 Ho1 O1 100.11(5) . 3_777
O5 Ho1 O1 91.82(6) . .
O4 Ho1 O1 83.84(5) . .
O2 Ho1 O1 166.39(5) . .
O1 Ho1 O1 70.75(6) 3_777 .
O5 Ho1 O12 146.55(6) . .
O4 Ho1 O12 137.69(6) . .
O2 Ho1 O12 82.50(6) . .
O1 Ho1 O12 68.99(5) 3_777 .
O1 Ho1 O12 102.72(5) . .
O5 Ho1 N1 73.98(6) . .
O4 Ho1 N1 134.43(6) . .
O2 Ho1 N1 126.74(6) . .
O1 Ho1 N1 122.28(5) 3_777 .
O1 Ho1 N1 66.66(6) . .
O12 Ho1 N1 84.31(6) . .
O5 Ho1 N2 75.36(6) . .
O4 Ho1 N2 133.47(6) . .
O2 Ho1 N2 62.88(5) . .
O1 Ho1 N2 139.46(5) 3_777 .
O1 Ho1 N2 130.59(5) . .
O12 Ho1 N2 72.29(6) . .
N1 Ho1 N2 63.93(6) . .
O5 Ho1 Ho1 121.09(4) . 3_777
O4 Ho1 Ho1 76.62(4) . 3_777
O2 Ho1 Ho1 134.85(4) . 3_777
O1 Ho1 Ho1 35.52(4) 3_777 3_777
O1 Ho1 Ho1 35.23(4) . 3_777
O12 Ho1 Ho1 85.21(4) . 3_777
N1 Ho1 Ho1 94.74(4) . 3_777
N2 Ho1 Ho1 149.86(4) . 3_777
O11 Ho2 O6 93.94(6) . .
O11 Ho2 O8 96.55(6) . .
O6 Ho2 O8 135.34(6) . .
O11 Ho2 O9 83.92(6) . .
O6 Ho2 O9 152.09(6) . .
O8 Ho2 O9 72.38(6) . .
O11 Ho2 O7 75.84(6) . .
O6 Ho2 O7 72.35(6) . .
O8 Ho2 O7 152.21(6) . .
O9 Ho2 O7 80.19(6) . .
O11 Ho2 O10 72.01(6) . .
O6 Ho2 O10 71.67(6) . .
O8 Ho2 O10 70.72(6) . .
O9 Ho2 O10 132.63(6) . .
O7 Ho2 O10 129.09(6) . .
O11 Ho2 N4 143.83(6) . .
O6 Ho2 N4 70.68(6) . .
O8 Ho2 N4 75.54(6) . .
O9 Ho2 N4 124.82(6) . .
O7 Ho2 N4 125.89(6) . .
O10 Ho2 N4 72.09(6) . .
O11 Ho2 N3 152.31(6) . .
O6 Ho2 N3 89.92(6) . .
O8 Ho2 N3 99.84(6) . .
O9 Ho2 N3 80.02(6) . .
O7 Ho2 N3 79.29(6) . .
O10 Ho2 N3 134.71(6) . .
N4 Ho2 N3 62.74(6) . .
C2 O1 Ho1 122.29(13) . 3_777
C2 O1 Ho1 120.33(13) . .
Ho1 O1 Ho1 109.25(6) 3_777 .
C11 O2 Ho1 122.55(13) . .
N4 O3 H3 109.5 . .
C20 O4 Ho1 136.61(14) . .
C22 O5 Ho1 137.77(15) . .
C35 O6 Ho2 135.51(14) . .
C37 O7 Ho2 133.43(14) . .
C50 O8 Ho2 135.33(15) . .
C52 O9 Ho2 134.43(15) . .
C65 O10 Ho2 131.82(15) . .
C67 O11 Ho2 135.66(16) . .
C74 O12 Ho1 143.19(14) . .
C74 O12 H12 108.4 . .
Ho1 O12 H12 108.4 . .
C9 N1 C1 119.49(18) . .
C9 N1 Ho1 122.01(14) . .
C1 N1 Ho1 117.93(14) . .
C10 N2 N3 118.96(18) . .
C10 N2 Ho1 121.02(15) . .
N3 N2 Ho1 119.89(12) . .
C11 N3 N2 108.41(17) . .
C11 N3 Ho2 120.63(14) . .
N2 N3 Ho2 130.94(13) . .
C12 N4 O3 115.37(18) . .
C12 N4 Ho2 125.13(14) . .
O3 N4 Ho2 118.79(14) . .
N1 C1 C6 122.6(2) . .
N1 C1 C2 116.30(18) . .
C6 C1 C2 121.1(2) . .
O1 C2 C3 124.6(2) . .
O1 C2 C1 117.60(19) . .
C3 C2 C1 117.85(19) . .
C2 C3 C4 120.8(2) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 122.1(2) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 119.1(2) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C7 124.6(2) . .
C5 C6 C1 119.0(2) . .
C7 C6 C1 116.4(2) . .
C8 C7 C6 120.4(2) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 119.3(2) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
N1 C9 C8 121.7(2) . .
N1 C9 C10 116.13(18) . .
C8 C9 C10 122.1(2) . .
N2 C10 C9 116.7(2) . .
N2 C10 H10 121.7 . .
C9 C10 H10 121.7 . .
O2 C11 N3 126.00(19) . .
O2 C11 C12 117.86(19) . .
N3 C11 C12 116.12(19) . .
N4 C12 C13 124.9(2) . .
N4 C12 C11 114.88(19) . .
C13 C12 C11 120.2(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 121.0(2) . .
C15 C14 H14 119.5 . .
C19 C14 H14 119.5 . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 120.3(3) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 120.3(2) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C14 C19 C18 118.4(2) . .
C14 C19 C20 118.9(2) . .
C18 C19 C20 122.5(2) . .
O4 C20 C21 124.0(2) . .
O4 C20 C19 115.3(2) . .
C21 C20 C19 120.7(2) . .
C20 C21 C22 123.2(2) . .
C20 C21 H21 118.4 . .
C22 C21 H21 118.4 . .
O5 C22 C21 123.8(2) . .
O5 C22 C23 115.4(2) . .
C21 C22 C23 120.7(2) . .
C24 C23 C28 118.1(2) . .
C24 C23 C22 123.3(2) . .
C28 C23 C22 118.6(2) . .
C25 C24 C23 120.4(2) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C26 C25 C24 121.0(3) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 119.5(3) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C28 C27 C26 120.0(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 121.2(3) . .
C27 C28 H28 119.4 . .
C23 C28 H28 119.4 . .
C34 C29 C30 120.3(3) . .
C34 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 120.2(3) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.2(2) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C31 C32 C33 120.0(3) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 120.5(2) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C29 C34 C33 118.7(2) . .
C29 C34 C35 123.3(2) . .
C33 C34 C35 118.0(2) . .
O6 C35 C36 123.8(2) . .
O6 C35 C34 115.7(2) . .
C36 C35 C34 120.5(2) . .
C37 C36 C35 123.0(2) . .
C37 C36 H36 118.5 . .
C35 C36 H36 118.5 . .
O7 C37 C36 124.5(2) . .
O7 C37 C38 116.3(2) . .
C36 C37 C38 119.2(2) . .
C43 C38 C39 118.0(2) . .
C43 C38 C37 118.9(2) . .
C39 C38 C37 123.0(2) . .
C38 C39 C40 120.7(3) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C41 C40 C39 120.8(3) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C40 C41 C42 119.1(2) . .
C40 C41 H41 120.5 . .
C42 C41 H41 120.5 . .
C41 C42 C43 120.7(3) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C38 C43 C42 120.7(3) . .
C38 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C45 C44 C49 120.8(3) . .
C45 C44 H44 119.6 . .
C49 C44 H44 119.6 . .
C46 C45 C44 119.2(3) . .
C46 C45 H45 120.4 . .
C44 C45 H45 120.4 . .
C47 C46 C45 120.6(3) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
C46 C47 C48 120.4(3) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C49 C48 C47 119.7(3) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C48 C49 C44 119.4(2) . .
C48 C49 C50 122.8(3) . .
C44 C49 C50 117.8(2) . .
O8 C50 C51 123.7(2) . .
O8 C50 C49 116.2(2) . .
C51 C50 C49 120.1(2) . .
C52 C51 C50 123.0(2) . .
C52 C51 H51 118.5 . .
C50 C51 H51 118.5 . .
O9 C52 C51 124.9(2) . .
O9 C52 C53 116.1(2) . .
C51 C52 C53 119.0(2) . .
C58 C53 C54 118.8(2) . .
C58 C53 C52 118.7(2) . .
C54 C53 C52 122.6(2) . .
C55 C54 C53 120.1(2) . .
C55 C54 H54 119.9 . .
C53 C54 H54 119.9 . .
C56 C55 C54 120.6(2) . .
C56 C55 H55 119.7 . .
C54 C55 H55 119.7 . .
C55 C56 C57 120.0(2) . .
C55 C56 H56 120.0 . .
C57 C56 H56 120.0 . .
C58 C57 C56 119.5(3) . .
C58 C57 H57 120.3 . .
C56 C57 H57 120.3 . .
C57 C58 C53 121.0(2) . .
C57 C58 H58 119.5 . .
C53 C58 H58 119.5 . .
C60 C59 C64 120.9(3) . .
C60 C59 H59 119.5 . .
C64 C59 H59 119.5 . .
C61 C60 C59 120.2(3) . .
C61 C60 H60 119.9 . .
C59 C60 H60 119.9 . .
C60 C61 C62 119.9(3) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C61 C62 C63 120.5(3) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C62 C63 C64 120.4(3) . .
C62 C63 H63 119.8 . .
C64 C63 H63 119.8 . .
C59 C64 C63 118.1(2) . .
C59 C64 C65 119.4(2) . .
C63 C64 C65 122.4(2) . .
O10 C65 C66 124.3(2) . .
O10 C65 C64 116.9(2) . .
C66 C65 C64 118.8(2) . .
C65 C66 C67 124.2(2) . .
C65 C66 H66 117.9 . .
C67 C66 H66 117.9 . .
O11 C67 C66 124.0(2) . .
O11 C67 C68 115.6(2) . .
C66 C67 C68 120.3(2) . .
C69 C68 C73 118.6(3) . .
C69 C68 C67 123.6(3) . .
C73 C68 C67 117.8(3) . .
C68 C69 C70 120.0(4) . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C71 C70 C69 120.8(4) . .
C71 C70 H70 119.6 . .
C69 C70 H70 119.6 . .
C70 C71 C72 119.8(3) . .
C70 C71 H71 120.1 . .
C72 C71 H71 120.1 . .
C71 C72 C73 119.9(4) . .
C71 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
C68 C73 C72 121.0(3) . .
C68 C73 H73 119.5 . .
C72 C73 H73 119.5 . .
O12 C74 C75 111.9(2) . .
O12 C74 H74A 109.2 . .
C75 C74 H74A 109.2 . .
O12 C74 H74B 109.2 . .
C75 C74 H74B 109.2 . .
H74A C74 H74B 107.9 . .
C74 C75 H75A 109.5 . .
C74 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C74 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N5 C76 C77 163.9(7) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N6 C78 C79 178.4(4) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N7 C80 C81 176.7(5) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O5 2.2754(15) .
Ho1 O4 2.2843(15) .
Ho1 O2 2.3348(15) .
Ho1 O1 2.3535(15) 3_777
Ho1 O1 2.3704(15) .
Ho1 O12 2.4328(16) .
Ho1 N1 2.4479(17) .
Ho1 N2 2.5121(18) .
Ho1 Ho1 3.8519(2) 3_777
Ho2 O11 2.2673(17) .
Ho2 O6 2.2915(16) .
Ho2 O8 2.2949(16) .
Ho2 O9 2.3040(16) .
Ho2 O7 2.3179(16) .
Ho2 O10 2.4151(16) .
Ho2 N4 2.5024(19) .
Ho2 N3 2.5445(18) .
O1 C2 1.343(2) .
O1 Ho1 2.3535(15) 3_777
O2 C11 1.260(3) .
O3 N4 1.379(2) .
O3 H3 0.8400 .
O4 C20 1.267(3) .
O5 C22 1.266(3) .
O6 C35 1.266(3) .
O7 C37 1.268(3) .
O8 C50 1.262(3) .
O9 C52 1.273(3) .
O10 C65 1.269(3) .
O11 C67 1.261(3) .
O12 C74 1.443(3) .
O12 H12 0.9500 .
N1 C9 1.331(3) .
N1 C1 1.353(3) .
N2 C10 1.286(3) .
N2 N3 1.387(2) .
N3 C11 1.337(3) .
N4 C12 1.275(3) .
C1 C6 1.424(3) .
C1 C2 1.427(3) .
C2 C3 1.378(3) .
C3 C4 1.412(3) .
C3 H3A 0.9500 .
C4 C5 1.369(3) .
C4 H4 0.9500 .
C5 C6 1.412(3) .
C5 H5 0.9500 .
C6 C7 1.413(3) .
C7 C8 1.366(3) .
C7 H7 0.9500 .
C8 C9 1.416(3) .
C8 H8 0.9500 .
C9 C10 1.461(3) .
C10 H10 0.9500 .
C11 C12 1.499(3) .
C12 C13 1.496(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.385(4) .
C14 C19 1.387(3) .
C14 H14 0.9500 .
C15 C16 1.371(4) .
C15 H15 0.9500 .
C16 C17 1.384(4) .
C16 H16 0.9500 .
C17 C18 1.388(4) .
C17 H17 0.9500 .
C18 C19 1.398(3) .
C18 H18 0.9500 .
C19 C20 1.500(3) .
C20 C21 1.398(3) .
C21 C22 1.399(3) .
C21 H21 0.9500 .
C22 C23 1.497(3) .
C23 C24 1.391(3) .
C23 C28 1.392(4) .
C24 C25 1.387(4) .
C24 H24 0.9500 .
C25 C26 1.366(4) .
C25 H25 0.9500 .
C26 C27 1.386(4) .
C26 H26 0.9500 .
C27 C28 1.381(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.389(4) .
C29 C30 1.394(4) .
C29 H29 0.9500 .
C30 C31 1.373(4) .
C30 H30 0.9500 .
C31 C32 1.373(4) .
C31 H31 0.9500 .
C32 C33 1.391(4) .
C32 H32 0.9500 .
C33 C34 1.392(3) .
C33 H33 0.9500 .
C34 C35 1.496(3) .
C35 C36 1.405(3) .
C36 C37 1.403(3) .
C36 H36 0.9500 .
C37 C38 1.500(3) .
C38 C43 1.383(3) .
C38 C39 1.388(4) .
C39 C40 1.389(4) .
C39 H39 0.9500 .
C40 C41 1.365(4) .
C40 H40 0.9500 .
C41 C42 1.375(4) .
C41 H41 0.9500 .
C42 C43 1.390(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.388(4) .
C44 C49 1.390(4) .
C44 H44 0.9500 .
C45 C46 1.387(5) .
C45 H45 0.9500 .
C46 C47 1.371(5) .
C46 H46 0.9500 .
C47 C48 1.394(4) .
C47 H47 0.9500 .
C48 C49 1.389(4) .
C48 H48 0.9500 .
C49 C50 1.495(3) .
C50 C51 1.404(3) .
C51 C52 1.392(3) .
C51 H51 0.9500 .
C52 C53 1.496(3) .
C53 C58 1.394(3) .
C53 C54 1.397(3) .
C54 C55 1.385(4) .
C54 H54 0.9500 .
C55 C56 1.374(4) .
C55 H55 0.9500 .
C56 C57 1.398(4) .
C56 H56 0.9500 .
C57 C58 1.380(4) .
C57 H57 0.9500 .
C58 H58 0.9500 .
C59 C60 1.389(4) .
C59 C64 1.397(4) .
C59 H59 0.9500 .
C60 C61 1.375(4) .
C60 H60 0.9500 .
C61 C62 1.381(5) .
C61 H61 0.9500 .
C62 C63 1.389(4) .
C62 H62 0.9500 .
C63 C64 1.400(4) .
C63 H63 0.9500 .
C64 C65 1.498(3) .
C65 C66 1.398(3) .
C66 C67 1.402(4) .
C66 H66 0.9500 .
C67 C68 1.502(3) .
C68 C69 1.384(4) .
C68 C73 1.387(4) .
C69 C70 1.394(5) .
C69 H69 0.9500 .
C70 C71 1.369(6) .
C70 H70 0.9500 .
C71 C72 1.373(6) .
C71 H71 0.9500 .
C72 C73 1.389(4) .
C72 H72 0.9500 .
C73 H73 0.9500 .
C74 C75 1.504(4) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
N5 C76 1.094(6) .
C76 C77 1.395(6) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
N6 C78 1.151(5) .
C78 C79 1.435(5) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
N7 C80 1.146(4) .
C80 C81 1.423(6) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
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
O12 H12 N7 0.95 2.23 3.012(3) 138.7 1_666
O3 H3 O10 0.84 1.92 2.657(2) 145.6 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C10 N2 N3 C11 179.37(19) .
Ho1 N2 N3 C11 3.5(2) .
C10 N2 N3 Ho2 1.2(3) .
Ho1 N2 N3 Ho2 -174.62(8) .
C9 N1 C1 C6 0.4(3) .
Ho1 N1 C1 C6 -171.12(16) .
C9 N1 C1 C2 179.48(19) .
Ho1 N1 C1 C2 8.0(2) .
Ho1 O1 C2 C3 -44.0(3) 3_777
Ho1 O1 C2 C3 170.75(17) .
Ho1 O1 C2 C1 136.26(16) 3_777
Ho1 O1 C2 C1 -9.0(2) .
N1 C1 C2 O1 0.4(3) .
C6 C1 C2 O1 179.47(19) .
N1 C1 C2 C3 -179.4(2) .
C6 C1 C2 C3 -0.3(3) .
O1 C2 C3 C4 -179.9(2) .
C1 C2 C3 C4 -0.2(3) .
C2 C3 C4 C5 1.0(4) .
C3 C4 C5 C6 -1.4(4) .
C4 C5 C6 C7 -178.0(2) .
C4 C5 C6 C1 0.9(3) .
N1 C1 C6 C5 179.0(2) .
C2 C1 C6 C5 0.0(3) .
N1 C1 C6 C7 -2.1(3) .
C2 C1 C6 C7 178.9(2) .
C5 C6 C7 C8 179.5(2) .
C1 C6 C7 C8 0.7(3) .
C6 C7 C8 C9 2.2(4) .
C1 N1 C9 C8 2.7(3) .
Ho1 N1 C9 C8 173.87(16) .
C1 N1 C9 C10 -174.16(19) .
Ho1 N1 C9 C10 -3.0(3) .
C7 C8 C9 N1 -4.1(3) .
C7 C8 C9 C10 172.6(2) .
N3 N2 C10 C9 178.70(18) .
Ho1 N2 C10 C9 -5.5(3) .
N1 C9 C10 N2 5.5(3) .
C8 C9 C10 N2 -171.3(2) .
Ho1 O2 C11 N3 -4.9(3) .
Ho1 O2 C11 C12 173.51(14) .
N2 N3 C11 O2 0.6(3) .
Ho2 N3 C11 O2 178.96(16) .
N2 N3 C11 C12 -177.81(17) .
Ho2 N3 C11 C12 0.6(2) .
O3 N4 C12 C13 1.2(3) .
Ho2 N4 C12 C13 -168.96(18) .
O3 N4 C12 C11 178.90(18) .
Ho2 N4 C12 C11 8.7(3) .
O2 C11 C12 N4 175.7(2) .
N3 C11 C12 N4 -5.7(3) .
O2 C11 C12 C13 -6.5(3) .
N3 C11 C12 C13 172.1(2) .
C19 C14 C15 C16 -1.6(4) .
C14 C15 C16 C17 1.3(4) .
C15 C16 C17 C18 -0.2(4) .
C16 C17 C18 C19 -0.6(4) .
C15 C14 C19 C18 0.8(4) .
C15 C14 C19 C20 174.9(2) .
C17 C18 C19 C14 0.3(4) .
C17 C18 C19 C20 -173.6(2) .
Ho1 O4 C20 C21 16.6(4) .
Ho1 O4 C20 C19 -161.65(15) .
C14 C19 C20 O4 -13.3(3) .
C18 C19 C20 O4 160.6(2) .
C14 C19 C20 C21 168.4(2) .
C18 C19 C20 C21 -17.8(4) .
O4 C20 C21 C22 -11.3(4) .
C19 C20 C21 C22 166.9(2) .
Ho1 O5 C22 C21 -6.9(4) .
Ho1 O5 C22 C23 169.58(16) .
C20 C21 C22 O5 6.7(4) .
C20 C21 C22 C23 -169.7(2) .
O5 C22 C23 C24 -178.2(2) .
C21 C22 C23 C24 -1.6(4) .
O5 C22 C23 C28 -0.8(4) .
C21 C22 C23 C28 175.8(3) .
C28 C23 C24 C25 -0.7(4) .
C22 C23 C24 C25 176.7(3) .
C23 C24 C25 C26 -0.4(4) .
C24 C25 C26 C27 0.9(5) .
C25 C26 C27 C28 -0.2(5) .
C26 C27 C28 C23 -1.0(5) .
C24 C23 C28 C27 1.4(5) .
C22 C23 C28 C27 -176.2(3) .
C34 C29 C30 C31 0.3(5) .
C29 C30 C31 C32 -0.4(5) .
C30 C31 C32 C33 -0.1(5) .
C31 C32 C33 C34 0.6(4) .
C30 C29 C34 C33 0.3(4) .
C30 C29 C34 C35 -179.3(3) .
C32 C33 C34 C29 -0.7(4) .
C32 C33 C34 C35 178.9(2) .
Ho2 O6 C35 C36 17.4(4) .
Ho2 O6 C35 C34 -162.26(16) .
C29 C34 C35 O6 -167.2(2) .
C33 C34 C35 O6 13.2(3) .
C29 C34 C35 C36 13.1(4) .
C33 C34 C35 C36 -166.5(2) .
O6 C35 C36 C37 5.1(4) .
C34 C35 C36 C37 -175.3(2) .
Ho2 O7 C37 C36 -22.2(4) .
Ho2 O7 C37 C38 157.26(16) .
C35 C36 C37 O7 -2.3(4) .
C35 C36 C37 C38 178.2(2) .
O7 C37 C38 C43 -13.9(3) .
C36 C37 C38 C43 165.6(2) .
O7 C37 C38 C39 168.3(2) .
C36 C37 C38 C39 -12.2(4) .
C43 C38 C39 C40 -0.8(4) .
C37 C38 C39 C40 176.9(3) .
C38 C39 C40 C41 -0.5(5) .
C39 C40 C41 C42 1.3(5) .
C40 C41 C42 C43 -0.8(5) .
C39 C38 C43 C42 1.3(4) .
C37 C38 C43 C42 -176.5(3) .
C41 C42 C43 C38 -0.6(5) .
C49 C44 C45 C46 -1.2(4) .
C44 C45 C46 C47 0.6(4) .
C45 C46 C47 C48 0.0(5) .
C46 C47 C48 C49 0.0(5) .
C47 C48 C49 C44 -0.7(4) .
C47 C48 C49 C50 178.0(2) .
C45 C44 C49 C48 1.3(4) .
C45 C44 C49 C50 -177.4(2) .
Ho2 O8 C50 C51 -22.6(4) .
Ho2 O8 C50 C49 155.42(17) .
C48 C49 C50 O8 152.8(2) .
C44 C49 C50 O8 -28.6(3) .
C48 C49 C50 C51 -29.2(4) .
C44 C49 C50 C51 149.5(2) .
O8 C50 C51 C52 0.9(4) .
C49 C50 C51 C52 -177.1(2) .
Ho2 O9 C52 C51 17.0(4) .
Ho2 O9 C52 C53 -164.54(15) .
C50 C51 C52 O9 1.5(4) .
C50 C51 C52 C53 -176.8(2) .
O9 C52 C53 C58 -38.1(3) .
C51 C52 C53 C58 140.4(2) .
O9 C52 C53 C54 140.6(2) .
C51 C52 C53 C54 -40.9(3) .
C58 C53 C54 C55 0.4(4) .
C52 C53 C54 C55 -178.3(2) .
C53 C54 C55 C56 -1.1(4) .
C54 C55 C56 C57 1.1(4) .
C55 C56 C57 C58 -0.4(4) .
C56 C57 C58 C53 -0.4(4) .
C54 C53 C58 C57 0.4(4) .
C52 C53 C58 C57 179.1(2) .
C64 C59 C60 C61 0.6(4) .
C59 C60 C61 C62 0.2(5) .
C60 C61 C62 C63 -0.3(5) .
C61 C62 C63 C64 -0.3(4) .
C60 C59 C64 C63 -1.2(4) .
C60 C59 C64 C65 176.7(2) .
C62 C63 C64 C59 1.0(4) .
C62 C63 C64 C65 -176.8(3) .
Ho2 O10 C65 C66 -14.7(4) .
Ho2 O10 C65 C64 167.37(15) .
C59 C64 C65 O10 26.8(3) .
C63 C64 C65 O10 -155.5(2) .
C59 C64 C65 C66 -151.3(3) .
C63 C64 C65 C66 26.4(4) .
O10 C65 C66 C67 -6.0(4) .
C64 C65 C66 C67 171.9(2) .
Ho2 O11 C67 C66 25.9(4) .
Ho2 O11 C67 C68 -153.46(18) .
C65 C66 C67 O11 2.1(4) .
C65 C66 C67 C68 -178.6(2) .
O11 C67 C68 C69 -159.1(3) .
C66 C67 C68 C69 21.6(4) .
O11 C67 C68 C73 21.1(4) .
C66 C67 C68 C73 -158.2(3) .
C73 C68 C69 C70 -0.4(5) .
C67 C68 C69 C70 179.8(3) .
C68 C69 C70 C71 1.2(6) .
C69 C70 C71 C72 -0.3(6) .
C70 C71 C72 C73 -1.4(5) .
C69 C68 C73 C72 -1.4(4) .
C67 C68 C73 C72 178.5(3) .
C71 C72 C73 C68 2.3(5) .
Ho1 O12 C74 C75 -96.3(3) .
