#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:39:15 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041130.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_7041130
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_moiety         'C152 H122 Ho4 N10 O24, 2(C2 H3 N)'
_chemical_formula_sum            'C156 H128 Ho4 N12 O24'
_chemical_formula_weight         3214.42
_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
_audit_creation_date             2016-09-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-04 deposited with the CCDC.
2016-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.698(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4324(15)
_cell_length_b                   27.420(3)
_cell_length_c                   18.9236(19)
_cell_measurement_reflns_used    24644
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7381.7(13)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9805
              2theta: -15.1179
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9805
              2theta: -15.1179
scan:
    Number of images: 360
               Slice: -105.0000 - 75.0000
         Image width: 0.5000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 44.9805
              2theta: -15.1179
;
_diffrn_measurement_device
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.010071
_diffrn_orient_matrix_UB_12      0.069325
_diffrn_orient_matrix_UB_13      0.005805
_diffrn_orient_matrix_UB_21      0.028970
_diffrn_orient_matrix_UB_22      -0.002364
_diffrn_orient_matrix_UB_23      -0.022026
_diffrn_orient_matrix_UB_31      -0.029900
_diffrn_orient_matrix_UB_32      0.016946
_diffrn_orient_matrix_UB_33      -0.041145
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78388
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.121
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3216
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.125
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         13002
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0131P)²+41.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12416
_reflns_number_total             13002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03500k2.cif
_cod_data_source_block           4
_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_original_cell_volume        7381.8(13)
_cod_database_code               7041130
_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_max   0.779
_shelx_estimated_absorpt_t_min   0.668
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O12-C74 = O12-C74'
 1.24 with sigma of 0.01
 N5-C74 = N5-C75 = N5-C76 = N5'-C74' = N5'-C75' = N5'-C76'
 1.48 with sigma of 0.01
 C74-C75 \\sim C74-C76 \\sim C75-C76 \\sim C74'-C75' \\sim C74'-C76' \\sim
C75'-C76'
 with sigma of 0.01
3. Restrained planarity
 C74, C75, C76, N5
 with sigma of 0.01
 C74', C75', C76', N5'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C44') \\sim Ueq, Uanis(C45') \\sim Ueq, Uanis(C46') \\sim Ueq,
Uanis(C47') \\sim Ueq, Uanis(C48') \\sim Ueq, Uanis(C49') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq, Uanis(C75') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) = Uanis(C74')
Uanis(N5) = Uanis(N5')
Uanis(C76) = Uanis(C76')
Uanis(C44) = Uanis(C44')
Uanis(C45) = Uanis(C45')
5. Others
 Sof(C44')=Sof(H44')=Sof(C45')=Sof(H45')=Sof(C46')=Sof(H46')=Sof(C47')=
 Sof(H47')=Sof(C48')=Sof(H48')=Sof(C49')=Sof(C75')=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(N5')=Sof(C74')=Sof(H74')=Sof(C76')=Sof(H76D)=Sof(H76E)=Sof(H76F)=
 1-FVAR(1)
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(N5)=Sof(C74)=Sof(H74)=Sof(C76)=Sof(H76A)=
 Sof(H76B)=Sof(H76C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C44'(H44'), C45'(H45'), C46'(H46'), C47'(H47'),
 C48'(H48'), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C69(H69), C70(H70),
  C71(H71), C72(H72), C73(H73), C74(H74), C74'(H74')
6.b Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49), C44'(C45',C46',C47',C48',C49')
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C80(H80A,H80B,H80C), C76(H76A,H76B,H76C), C75(H75A,H75B,
 H75C), C75'(H75D,H75E,H75F), C76'(H76D,H76E,H76F)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.94685(2) 0.05110(2) 0.54898(2) 0.01829(6) Uani 1 1 d . . . . .
Ho2 Ho 0.75181(2) 0.15013(2) 0.76259(2) 0.02057(6) Uani 1 1 d . . . . .
O1 O 1.0876(2) 0.02021(11) 0.52086(17) 0.0200(7) Uani 1 1 d . . . . .
O2 O 0.7934(2) 0.07539(12) 0.54909(18) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.5427(2) 0.12987(14) 0.6471(2) 0.0313(8) Uani 1 1 d . . . . .
H3 H 0.5312 0.1428 0.6850 0.047 Uiso 1 1 calc GR . . . .
O4 O 0.9926(2) 0.13085(11) 0.54204(18) 0.0259(7) Uani 1 1 d . . . . .
O5 O 0.9035(2) 0.07607(12) 0.43169(18) 0.0257(7) Uani 1 1 d . . . . .
O6 O 0.8907(2) 0.19497(12) 0.7741(2) 0.0292(8) Uani 1 1 d . . . . .
O7 O 0.7211(2) 0.21682(12) 0.6909(2) 0.0314(8) Uani 1 1 d . . . . .
O8 O 0.8614(2) 0.10501(12) 0.83783(18) 0.0281(8) Uani 1 1 d . . . . .
O9 O 0.6793(2) 0.07883(12) 0.7899(2) 0.0304(8) Uani 1 1 d . . . . .
O10 O 0.7532(2) 0.19845(13) 0.86296(19) 0.0291(8) Uani 1 1 d . . . . .
O11 O 0.5931(2) 0.17178(12) 0.77068(19) 0.0272(8) Uani 1 1 d . . . . .
O12 O 0.9210(3) -0.00874(13) 0.6314(2) 0.0418(10) Uani 1 1 d D . . . .
N1 N 1.0816(3) 0.06586(14) 0.6440(2) 0.0202(8) Uani 1 1 d . . . . .
N2 N 0.9125(3) 0.09341(15) 0.6602(2) 0.0223(8) Uani 1 1 d . . . . .
N3 N 0.8205(3) 0.10662(14) 0.6649(2) 0.0232(8) Uani 1 1 d . . . . .
N4 N 0.6391(3) 0.12282(14) 0.6527(2) 0.0234(9) Uani 1 1 d . . . . .
C1 C 1.1684(3) 0.05563(16) 0.6285(3) 0.0205(9) Uani 1 1 d . . . . .
C2 C 1.1703(3) 0.03107(16) 0.5620(3) 0.0206(9) Uani 1 1 d . . . . .
C3 C 1.2572(3) 0.02100(17) 0.5441(3) 0.0260(10) Uani 1 1 d . . . . .
H3A H 1.2609 0.0048 0.5002 0.031 Uiso 1 1 calc R . . . .
C4 C 1.3408(3) 0.03453(19) 0.5904(3) 0.0303(11) Uani 1 1 d . . . . .
H4 H 1.3996 0.0268 0.5769 0.036 Uiso 1 1 calc R . . . .
C5 C 1.3398(3) 0.05823(18) 0.6537(3) 0.0275(11) Uani 1 1 d . . . . .
H5 H 1.3970 0.0670 0.6835 0.033 Uiso 1 1 calc R . . . .
C6 C 1.2524(3) 0.06965(17) 0.6743(3) 0.0242(10) Uani 1 1 d . . . . .
C7 C 1.2421(4) 0.0953(2) 0.7372(3) 0.0302(11) Uani 1 1 d . . . . .
H7 H 1.2963 0.1053 0.7697 0.036 Uiso 1 1 calc R . . . .
C8 C 1.1547(4) 0.10599(19) 0.7514(3) 0.0295(11) Uani 1 1 d . . . . .
H8 H 1.1478 0.1233 0.7937 0.035 Uiso 1 1 calc R . . . .
C9 C 1.0746(3) 0.09115(18) 0.7028(3) 0.0242(10) Uani 1 1 d . . . . .
C10 C 0.9785(3) 0.10463(18) 0.7116(3) 0.0262(11) Uani 1 1 d . . . . .
H10 H 0.9662 0.1208 0.7534 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7662(3) 0.09427(16) 0.6027(3) 0.0227(10) Uani 1 1 d . . . . .
C12 C 0.6628(3) 0.10383(17) 0.5968(3) 0.0237(10) Uani 1 1 d . . . . .
C13 C 0.5978(4) 0.0908(2) 0.5297(3) 0.0349(12) Uani 1 1 d . . . . .
H13A H 0.5645 0.0606 0.5372 0.052 Uiso 1 1 calc GR . . . .
H13B H 0.6339 0.0861 0.4908 0.052 Uiso 1 1 calc GR . . . .
H13C H 0.5521 0.1172 0.5170 0.052 Uiso 1 1 calc GR . . . .
C14 C 1.0524(4) 0.2231(2) 0.5894(4) 0.0457(16) Uani 1 1 d . . . . .
H14 H 1.0929 0.1963 0.6043 0.055 Uiso 1 1 calc R . . . .
C15 C 1.0743(5) 0.2688(2) 0.6179(4) 0.064(2) Uani 1 1 d . . . . .
H15 H 1.1308 0.2735 0.6510 0.077 Uiso 1 1 calc R . . . .
C16 C 1.0155(6) 0.3074(2) 0.5988(4) 0.060(2) Uani 1 1 d . . . . .
H16 H 1.0319 0.3389 0.6177 0.072 Uiso 1 1 calc R . . . .
C17 C 0.9323(5) 0.3005(2) 0.5522(3) 0.0459(16) Uani 1 1 d . . . . .
H17 H 0.8897 0.3268 0.5410 0.055 Uiso 1 1 calc R . . . .
C18 C 0.9107(4) 0.25482(19) 0.5216(3) 0.0349(12) Uani 1 1 d . . . . .
H18 H 0.8541 0.2502 0.4886 0.042 Uiso 1 1 calc R . . . .
C19 C 0.9724(4) 0.21574(18) 0.5394(3) 0.0278(11) Uani 1 1 d . . . . .
C20 C 0.9538(3) 0.16646(17) 0.5054(3) 0.0243(10) Uani 1 1 d . . . . .
C21 C 0.9010(4) 0.16205(17) 0.4369(3) 0.0268(11) Uani 1 1 d . . . . .
H21 H 0.8758 0.1908 0.4129 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8834(3) 0.11693(18) 0.4016(3) 0.0243(10) Uani 1 1 d . . . . .
C23 C 0.8395(4) 0.1146(2) 0.3243(3) 0.0306(11) Uani 1 1 d . . . . .
C24 C 0.8350(4) 0.1548(2) 0.2779(3) 0.0402(13) Uani 1 1 d . . . . .
H24 H 0.8582 0.1857 0.2956 0.048 Uiso 1 1 calc R . . . .
C25 C 0.7969(5) 0.1495(3) 0.2065(3) 0.0535(17) Uani 1 1 d . . . . .
H25 H 0.7945 0.1768 0.1754 0.064 Uiso 1 1 calc R . . . .
C26 C 0.7628(6) 0.1059(3) 0.1798(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 0.7376 0.1027 0.1303 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7650(6) 0.0663(3) 0.2246(4) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.7402 0.0359 0.2062 0.087 Uiso 1 1 calc R . . . .
C28 C 0.8034(5) 0.0708(2) 0.2970(3) 0.0488(16) Uani 1 1 d . . . . .
H28 H 0.8047 0.0433 0.3278 0.059 Uiso 1 1 calc R . . . .
C29 C 1.0337(4) 0.2323(2) 0.8761(3) 0.0343(12) Uani 1 1 d . . . . .
H29 H 1.0092 0.2010 0.8840 0.041 Uiso 1 1 calc R . . . .
C30 C 1.1094(4) 0.2506(2) 0.9242(3) 0.0432(14) Uani 1 1 d . . . . .
H30 H 1.1352 0.2322 0.9654 0.052 Uiso 1 1 calc R . . . .
C31 C 1.1467(4) 0.2953(3) 0.9120(4) 0.0508(17) Uani 1 1 d . . . . .
H31 H 1.1980 0.3080 0.9450 0.061 Uiso 1 1 calc R . . . .
C32 C 1.1099(4) 0.3216(3) 0.8523(4) 0.0560(18) Uani 1 1 d . . . . .
H32 H 1.1371 0.3520 0.8433 0.067 Uiso 1 1 calc R . . . .
C33 C 1.0331(4) 0.3041(2) 0.8047(4) 0.0430(14) Uani 1 1 d . . . . .
H33 H 1.0076 0.3229 0.7638 0.052 Uiso 1 1 calc R . . . .
C34 C 0.9935(4) 0.25940(19) 0.8166(3) 0.0315(12) Uani 1 1 d . . . . .
C35 C 0.9046(3) 0.24028(18) 0.7711(3) 0.0279(11) Uani 1 1 d . . . . .
C36 C 0.8414(4) 0.27336(19) 0.7325(3) 0.0334(12) Uani 1 1 d . . . . .
H36 H 0.8586 0.3068 0.7334 0.040 Uiso 1 1 calc R . . . .
C37 C 0.7541(4) 0.25984(18) 0.6924(3) 0.0290(11) Uani 1 1 d . . . . .
C38 C 0.6900(4) 0.29673(18) 0.6507(3) 0.0289(11) Uani 1 1 d . . . . .
C39 C 0.5955(4) 0.2856(2) 0.6314(3) 0.0374(13) Uani 1 1 d . . . . .
H39 H 0.5730 0.2550 0.6448 0.045 Uiso 1 1 calc R . . . .
C40 C 0.5334(4) 0.3180(2) 0.5933(3) 0.0420(14) Uani 1 1 d . . . . .
H40 H 0.4687 0.3098 0.5814 0.050 Uiso 1 1 calc R . . . .
C41 C 0.5650(5) 0.3625(2) 0.5723(3) 0.0460(15) Uani 1 1 d . . . . .
H41 H 0.5227 0.3847 0.5452 0.055 Uiso 1 1 calc R . . . .
C42 C 0.6590(5) 0.3741(2) 0.5914(4) 0.0496(16) Uani 1 1 d . . . . .
H42 H 0.6812 0.4047 0.5776 0.059 Uiso 1 1 calc R . . . .
C43 C 0.7215(4) 0.3417(2) 0.6304(3) 0.0395(13) Uani 1 1 d . . . . .
H43 H 0.7859 0.3502 0.6432 0.047 Uiso 1 1 calc R . . . .
C44 C 1.0424(6) 0.08139(18) 0.8987(5) 0.0349(18) Uani 0.693(6) 1 d . U P A 1
H44 H 1.0271 0.1138 0.8834 0.042 Uiso 0.693(6) 1 calc R . P A 1
C45 C 1.1354(5) 0.0686(2) 0.9234(5) 0.0400(18) Uani 0.693(6) 1 d G U P A 1
H45 H 1.1837 0.0923 0.9251 0.048 Uiso 0.693(6) 1 calc R . P A 1
C46 C 1.1577(4) 0.0211(3) 0.9458(4) 0.045(2) Uani 0.693(6) 1 d G U P A 1
H46 H 1.2212 0.0124 0.9627 0.054 Uiso 0.693(6) 1 calc R . P A 1
C47 C 1.0870(4) -0.0136(2) 0.9435(5) 0.066(3) Uani 0.693(6) 1 d G U P A 1
H47 H 1.1022 -0.0460 0.9588 0.079 Uiso 0.693(6) 1 calc R . P A 1
C48 C 0.9940(4) -0.0008(2) 0.9187(4) 0.054(3) Uani 0.693(6) 1 d G U P A 1
H48 H 0.9457 -0.0245 0.9171 0.065 Uiso 0.693(6) 1 calc R . P A 1
C49 C 0.9717(4) 0.0467(2) 0.8963(4) 0.031(2) Uani 0.693(6) 1 d G U P A 1
C50 C 0.8716(4) 0.0611(2) 0.8587(3) 0.0376(13) Uani 1 1 d . . . . .
C44' C 1.0344(16) 0.0739(5) 0.9050(12) 0.0349(18) Uani 0.307(6) 1 d . U P A 2
H44' H 1.0168 0.1067 0.9125 0.042 Uiso 0.307(6) 1 calc R . P A 2
C45' C 1.1266(14) 0.0589(6) 0.9276(12) 0.0400(18) Uani 0.307(6) 1 d G U P A 2
H45' H 1.1721 0.0814 0.9504 0.048 Uiso 0.307(6) 1 calc R . P A 2
C46' C 1.1523(9) 0.0110(7) 0.9167(10) 0.051(7) Uani 0.307(6) 1 d G U P A 2
H46' H 1.2154 0.0008 0.9321 0.061 Uiso 0.307(6) 1 calc R . P A 2
C47' C 1.0858(11) -0.0219(5) 0.8833(10) 0.064(7) Uani 0.307(6) 1 d G U P A 2
H47' H 1.1033 -0.0547 0.8759 0.077 Uiso 0.307(6) 1 calc R . P A 2
C48' C 0.9935(10) -0.0069(6) 0.8608(10) 0.062(6) Uani 0.307(6) 1 d G U P A 2
H48' H 0.9480 -0.0294 0.8380 0.075 Uiso 0.307(6) 1 calc R . P A 2
C49' C 0.9678(11) 0.0410(6) 0.8717(10) 0.037(6) Uani 0.307(6) 1 d G U P A 2
C51 C 0.7976(4) 0.0278(2) 0.8524(4) 0.0501(17) Uani 1 1 d . . . . .
H51 H 0.8100 -0.0037 0.8725 0.060 Uiso 1 1 calc R . . . .
C52 C 0.7062(4) 0.0384(2) 0.8183(3) 0.0364(13) Uani 1 1 d . . . . .
C53 C 0.6327(4) -0.0009(2) 0.8128(3) 0.0379(13) Uani 1 1 d . . . . .
C54 C 0.6319(4) -0.0358(2) 0.8666(4) 0.0448(15) Uani 1 1 d . . . . .
H54 H 0.6799 -0.0359 0.9076 0.054 Uiso 1 1 calc R . . . .
C55 C 0.5605(5) -0.0701(2) 0.8597(4) 0.0489(16) Uani 1 1 d . . . . .
H55 H 0.5584 -0.0929 0.8972 0.059 Uiso 1 1 calc R . . . .
C56 C 0.4921(5) -0.0715(2) 0.7987(4) 0.0515(17) Uani 1 1 d . . . . .
H56 H 0.4450 -0.0961 0.7938 0.062 Uiso 1 1 calc R . . . .
C57 C 0.4925(5) -0.0373(2) 0.7451(4) 0.0498(16) Uani 1 1 d . . . . .
H57 H 0.4451 -0.0379 0.7037 0.060 Uiso 1 1 calc R . . . .
C58 C 0.5624(4) -0.0019(2) 0.7521(3) 0.0408(14) Uani 1 1 d . . . . .
H58 H 0.5624 0.0218 0.7154 0.049 Uiso 1 1 calc R . . . .
C59 C 0.8451(4) 0.2627(2) 0.9611(3) 0.0329(12) Uani 1 1 d . . . . .
H59 H 0.8788 0.2368 0.9436 0.040 Uiso 1 1 calc R . . . .
C60 C 0.8930(4) 0.2965(2) 1.0077(3) 0.0380(13) Uani 1 1 d . . . . .
H60 H 0.9590 0.2935 1.0223 0.046 Uiso 1 1 calc R . . . .
C61 C 0.8458(4) 0.3347(2) 1.0330(3) 0.0389(13) Uani 1 1 d . . . . .
H61 H 0.8790 0.3586 1.0637 0.047 Uiso 1 1 calc R . . . .
C62 C 0.7494(4) 0.3377(2) 1.0132(4) 0.0478(16) Uani 1 1 d . . . . .
H62 H 0.7161 0.3635 1.0312 0.057 Uiso 1 1 calc R . . . .
C63 C 0.7005(4) 0.3036(2) 0.9673(3) 0.0435(15) Uani 1 1 d . . . . .
H63 H 0.6341 0.3059 0.9548 0.052 Uiso 1 1 calc R . . . .
C64 C 0.7480(4) 0.26590(18) 0.9394(3) 0.0274(11) Uani 1 1 d . . . . .
C65 C 0.7008(3) 0.22966(18) 0.8854(3) 0.0266(11) Uani 1 1 d . . . . .
C66 C 0.6022(3) 0.23127(18) 0.8623(3) 0.0285(11) Uani 1 1 d . . . . .
H66 H 0.5665 0.2536 0.8851 0.034 Uiso 1 1 calc R . . . .
C67 C 0.5552(3) 0.20219(17) 0.8085(3) 0.0253(10) Uani 1 1 d . . . . .
C68 C 0.4500(3) 0.20633(18) 0.7911(3) 0.0274(11) Uani 1 1 d . . . . .
C69 C 0.4033(4) 0.21028(19) 0.7207(3) 0.0327(12) Uani 1 1 d . . . . .
H69 H 0.4379 0.2093 0.6822 0.039 Uiso 1 1 calc R . . . .
C70 C 0.3064(4) 0.2156(2) 0.7065(4) 0.0397(14) Uani 1 1 d . . . . .
H70 H 0.2750 0.2189 0.6584 0.048 Uiso 1 1 calc R . . . .
C71 C 0.2550(4) 0.2163(2) 0.7625(4) 0.0438(16) Uani 1 1 d . . . . .
H71 H 0.1887 0.2205 0.7528 0.053 Uiso 1 1 calc R . . . .
C72 C 0.3006(4) 0.2108(2) 0.8318(4) 0.0431(15) Uani 1 1 d . . . . .
H72 H 0.2654 0.2102 0.8699 0.052 Uiso 1 1 calc R . . . .
C73 C 0.3970(4) 0.2061(2) 0.8466(3) 0.0353(13) Uani 1 1 d . . . . .
H73 H 0.4277 0.2027 0.8949 0.042 Uiso 1 1 calc R . . . .
N7 N 0.3588(5) 0.0974(3) 0.9607(5) 0.084(2) Uani 1 1 d . . . . .
C79 C 0.3938(5) 0.0746(3) 0.9228(4) 0.064(2) Uani 1 1 d . . . . .
C80 C 0.4384(8) 0.0488(4) 0.8739(6) 0.111(4) Uani 1 1 d . . . . .
H80A H 0.3924 0.0409 0.8311 0.167 Uiso 1 1 calc GR . . . .
H80B H 0.4652 0.0185 0.8962 0.167 Uiso 1 1 calc GR . . . .
H80C H 0.4886 0.0688 0.8601 0.167 Uiso 1 1 calc GR . . . .
N5 N 0.9263(4) -0.0803(2) 0.6943(3) 0.0391(17) Uani 0.693(6) 1 d D . P A 1
C74 C 0.9130(5) -0.0532(2) 0.6306(4) 0.0316(19) Uani 0.693(6) 1 d D U P A 1
H74 H 0.8976 -0.0696 0.5859 0.038 Uiso 0.693(6) 1 calc R . P A 1
C76 C 0.9125(8) -0.1331(3) 0.6925(5) 0.063(4) Uani 0.693(6) 1 d D . P A 1
H76A H 0.8558 -0.1411 0.7122 0.095 Uiso 0.693(6) 1 calc GR . P A 1
H76B H 0.9670 -0.1489 0.7212 0.095 Uiso 0.693(6) 1 calc GR . P A 1
H76C H 0.9054 -0.1446 0.6428 0.095 Uiso 0.693(6) 1 calc GR . P A 1
C75 C 0.9541(8) -0.0571(4) 0.7637(4) 0.073(3) Uani 0.693(6) 1 d D U P A 1
H75A H 0.9658 -0.0223 0.7569 0.109 Uiso 0.693(6) 1 calc GR . P A 1
H75B H 1.0116 -0.0725 0.7889 0.109 Uiso 0.693(6) 1 calc GR . P A 1
H75C H 0.9037 -0.0608 0.7921 0.109 Uiso 0.693(6) 1 calc GR . P A 1
C75' C 0.7718(10) -0.0701(8) 0.6729(13) 0.074(8) Uani 0.307(6) 1 d D U P A 2
H75D H 0.7585 -0.0403 0.6443 0.111 Uiso 0.307(6) 1 calc GR . P A 2
H75E H 0.7518 -0.0656 0.7195 0.111 Uiso 0.307(6) 1 calc GR . P A 2
H75F H 0.7376 -0.0975 0.6477 0.111 Uiso 0.307(6) 1 calc GR . P A 2
N5' N 0.8723(9) -0.0800(4) 0.6839(6) 0.0391(17) Uani 0.307(6) 1 d D . P A 2
C74' C 0.9362(10) -0.0487(4) 0.6568(10) 0.0316(19) Uani 0.307(6) 1 d D . P A 2
H74' H 0.9983 -0.0607 0.6589 0.038 Uiso 0.307(6) 1 calc R . P A 2
C76' C 0.9070(15) -0.1237(7) 0.7241(14) 0.063(4) Uani 0.307(6) 1 d D . P A 2
H76D H 0.8610 -0.1343 0.7535 0.095 Uiso 0.307(6) 1 calc GR . P A 2
H76E H 0.9668 -0.1164 0.7551 0.095 Uiso 0.307(6) 1 calc GR . P A 2
H76F H 0.9164 -0.1498 0.6905 0.095 Uiso 0.307(6) 1 calc GR . P A 2
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'
Ho Ho -0.2175 4.6783 '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'
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
O1 Ho1 Ho1 35.55(7) 3_756 3_756
O1 Ho1 Ho1 35.95(7) . 3_756
O1 Ho1 O1 71.51(12) . 3_756
O1 Ho1 N1 127.79(11) 3_756 .
O1 Ho1 N1 67.37(11) . .
O1 Ho1 N2 142.51(12) 3_756 .
O1 Ho1 N2 130.92(11) . .
O2 Ho1 Ho1 132.40(8) . 3_756
O2 Ho1 O1 166.18(11) . .
O2 Ho1 O1 97.33(11) . 3_756
O2 Ho1 O12 86.64(14) . .
O2 Ho1 N1 126.41(12) . .
O2 Ho1 N2 62.89(12) . .
O4 Ho1 Ho1 121.87(9) . 3_756
O4 Ho1 O1 93.58(11) . .
O4 Ho1 O1 142.29(11) . 3_756
O4 Ho1 O2 90.61(12) . .
O4 Ho1 O5 72.30(12) . .
O4 Ho1 O12 141.93(13) . .
O4 Ho1 N1 71.58(12) . .
O4 Ho1 N2 73.06(13) . .
O5 Ho1 Ho1 79.44(8) . 3_756
O5 Ho1 O1 73.16(11) . 3_756
O5 Ho1 O1 89.63(11) . .
O5 Ho1 O2 79.10(12) . .
O5 Ho1 O12 143.43(13) . .
O5 Ho1 N1 135.28(12) . .
O5 Ho1 N2 127.33(12) . .
O12 Ho1 Ho1 86.05(10) . 3_756
O12 Ho1 O1 98.02(13) . .
O12 Ho1 O1 75.55(12) . 3_756
O12 Ho1 N1 79.75(14) . .
O12 Ho1 N2 71.97(13) . .
N1 Ho1 Ho1 98.25(9) . 3_756
N1 Ho1 N2 63.58(12) . .
N2 Ho1 Ho1 153.23(9) . 3_756
O6 Ho2 O11 132.83(12) . .
O6 Ho2 N3 83.15(12) . .
O6 Ho2 N4 131.11(13) . .
O7 Ho2 O6 73.12(13) . .
O7 Ho2 O8 147.65(12) . .
O7 Ho2 O9 139.59(12) . .
O7 Ho2 O10 90.17(13) . .
O7 Ho2 O11 75.34(12) . .
O7 Ho2 N3 90.23(13) . .
O7 Ho2 N4 73.39(13) . .
O8 Ho2 O6 74.63(12) . .
O8 Ho2 O9 72.41(12) . .
O8 Ho2 O10 83.70(12) . .
O8 Ho2 O11 131.18(12) . .
O8 Ho2 N3 83.45(12) . .
O8 Ho2 N4 129.01(12) . .
O9 Ho2 O6 146.95(12) . .
O9 Ho2 O11 73.88(12) . .
O9 Ho2 N3 90.70(13) . .
O9 Ho2 N4 71.41(13) . .
O10 Ho2 O6 74.51(12) . .
O10 Ho2 O9 104.01(13) . .
O10 Ho2 O11 71.43(12) . .
O10 Ho2 N3 156.51(12) . .
O10 Ho2 N4 139.48(12) . .
O11 Ho2 N3 131.13(12) . .
O11 Ho2 N4 68.66(12) . .
N4 Ho2 N3 62.47(12) . .
Ho1 O1 Ho1 108.49(12) . 3_756
C2 O1 Ho1 120.5(3) . .
C2 O1 Ho1 126.1(3) . 3_756
C11 O2 Ho1 123.2(3) . .
N4 O3 H3 109.5 . .
C20 O4 Ho1 131.2(3) . .
C22 O5 Ho1 134.4(3) . .
C35 O6 Ho2 131.0(3) . .
C37 O7 Ho2 134.3(3) . .
C50 O8 Ho2 137.2(4) . .
C52 O9 Ho2 135.8(3) . .
C65 O10 Ho2 137.9(3) . .
C67 O11 Ho2 134.5(3) . .
C74 O12 Ho1 135.7(4) . .
C74' O12 Ho1 150.3(9) . .
C1 N1 Ho1 116.9(3) . .
C9 N1 Ho1 122.6(3) . .
C9 N1 C1 119.2(4) . .
N3 N2 Ho1 119.7(3) . .
C10 N2 Ho1 121.2(3) . .
C10 N2 N3 119.0(4) . .
N2 N3 Ho2 131.4(3) . .
C11 N3 Ho2 121.0(3) . .
C11 N3 N2 107.5(4) . .
O3 N4 Ho2 121.2(3) . .
C12 N4 Ho2 125.2(3) . .
C12 N4 O3 113.5(4) . .
N1 C1 C2 116.1(4) . .
N1 C1 C6 122.3(4) . .
C6 C1 C2 121.5(4) . .
O1 C2 C1 117.8(4) . .
O1 C2 C3 124.6(4) . .
C3 C2 C1 117.6(4) . .
C2 C3 H3A 119.7 . .
C2 C3 C4 120.6(5) . .
C4 C3 H3A 119.7 . .
C3 C4 H4 118.9 . .
C5 C4 C3 122.3(5) . .
C5 C4 H4 118.9 . .
C4 C5 H5 120.4 . .
C4 C5 C6 119.3(5) . .
C6 C5 H5 120.4 . .
C5 C6 C1 118.7(4) . .
C7 C6 C1 116.7(4) . .
C7 C6 C5 124.6(5) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.3(5) . .
C8 C7 H7 119.9 . .
C7 C8 H8 120.2 . .
C7 C8 C9 119.5(5) . .
C9 C8 H8 120.2 . .
N1 C9 C8 121.9(4) . .
N1 C9 C10 115.6(4) . .
C8 C9 C10 122.5(4) . .
N2 C10 C9 116.6(4) . .
N2 C10 H10 121.7 . .
C9 C10 H10 121.7 . .
O2 C11 N3 126.5(4) . .
O2 C11 C12 116.9(4) . .
N3 C11 C12 116.5(4) . .
N4 C12 C11 114.4(4) . .
N4 C12 C13 125.8(4) . .
C13 C12 C11 119.8(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 H14 119.6 . .
C19 C14 H14 119.6 . .
C19 C14 C15 120.7(6) . .
C14 C15 H15 119.7 . .
C16 C15 C14 120.6(6) . .
C16 C15 H15 119.7 . .
C15 C16 H16 120.1 . .
C15 C16 C17 119.8(6) . .
C17 C16 H16 120.1 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(6) . .
C18 C17 H17 120.0 . .
C17 C18 H18 120.0 . .
C17 C18 C19 120.0(6) . .
C19 C18 H18 120.0 . .
C14 C19 C18 118.6(5) . .
C14 C19 C20 119.6(5) . .
C18 C19 C20 121.8(5) . .
O4 C20 C19 115.2(4) . .
O4 C20 C21 124.2(4) . .
C21 C20 C19 120.5(4) . .
C20 C21 H21 118.5 . .
C20 C21 C22 123.0(4) . .
C22 C21 H21 118.5 . .
O5 C22 C21 123.6(5) . .
O5 C22 C23 115.5(4) . .
C21 C22 C23 120.9(4) . .
C24 C23 C22 123.2(5) . .
C28 C23 C22 118.4(5) . .
C28 C23 C24 118.4(5) . .
C23 C24 H24 120.0 . .
C25 C24 C23 120.0(6) . .
C25 C24 H24 120.0 . .
C24 C25 H25 119.4 . .
C26 C25 C24 121.2(6) . .
C26 C25 H25 119.4 . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.8(6) . .
C27 C26 H26 120.1 . .
C26 C27 H27 120.0 . .
C26 C27 C28 120.1(7) . .
C28 C27 H27 120.0 . .
C23 C28 C27 120.6(6) . .
C23 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C30 C29 H29 119.6 . .
C34 C29 H29 119.6 . .
C34 C29 C30 120.7(6) . .
C29 C30 H30 120.1 . .
C31 C30 C29 119.9(6) . .
C31 C30 H30 120.1 . .
C30 C31 H31 120.0 . .
C32 C31 C30 120.0(6) . .
C32 C31 H31 120.0 . .
C31 C32 H32 119.7 . .
C31 C32 C33 120.6(6) . .
C33 C32 H32 119.7 . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.4(6) . .
C34 C33 H33 119.8 . .
C29 C34 C35 118.2(5) . .
C33 C34 C29 118.5(5) . .
C33 C34 C35 123.2(5) . .
O6 C35 C34 116.2(5) . .
O6 C35 C36 124.6(5) . .
C36 C35 C34 119.2(5) . .
C35 C36 H36 118.1 . .
C35 C36 C37 123.8(5) . .
C37 C36 H36 118.1 . .
O7 C37 C36 123.7(5) . .
O7 C37 C38 114.8(5) . .
C36 C37 C38 121.5(4) . .
C39 C38 C37 118.8(5) . .
C39 C38 C43 118.4(5) . .
C43 C38 C37 122.8(5) . .
C38 C39 H39 119.3 . .
C40 C39 C38 121.4(5) . .
C40 C39 H39 119.3 . .
C39 C40 H40 119.9 . .
C39 C40 C41 120.1(6) . .
C41 C40 H40 119.9 . .
C40 C41 H41 120.4 . .
C42 C41 C40 119.1(6) . .
C42 C41 H41 120.4 . .
C41 C42 H42 119.6 . .
C41 C42 C43 120.8(6) . .
C43 C42 H42 119.6 . .
C38 C43 H43 119.9 . .
C42 C43 C38 120.2(5) . .
C42 C43 H43 119.9 . .
C45 C44 H44 120.0 . .
C45 C44 C49 120.0 . .
C49 C44 H44 120.0 . .
C44 C45 H45 120.0 . .
C44 C45 C46 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 H47 120.0 . .
C46 C47 C48 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 H48 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 H48 120.0 . .
C44 C49 C50 117.6(5) . .
C48 C49 C44 120.0 . .
C48 C49 C50 121.9(5) . .
O8 C50 C49 115.7(5) . .
O8 C50 C49' 117.5(9) . .
O8 C50 C51 123.3(5) . .
C51 C50 C49 121.0(5) . .
C51 C50 C49' 117.2(9) . .
C45' C44' H44' 120.0 . .
C45' C44' C49' 120.0 . .
C49' C44' H44' 120.0 . .
C44' C45' H45' 120.0 . .
C44' C45' C46' 120.0 . .
C46' C45' H45' 120.0 . .
C45' C46' H46' 120.0 . .
C47' C46' C45' 120.0 . .
C47' C46' H46' 120.0 . .
C46' C47' H47' 120.0 . .
C46' C47' C48' 120.0 . .
C48' C47' H47' 120.0 . .
C47' C48' H48' 120.0 . .
C47' C48' C49' 120.0 . .
C49' C48' H48' 120.0 . .
C44' C49' C50 113.1(12) . .
C48' C49' C50 126.5(12) . .
C48' C49' C44' 120.0 . .
C50 C51 H51 118.2 . .
C50 C51 C52 123.6(5) . .
C52 C51 H51 118.2 . .
O9 C52 C51 125.2(5) . .
O9 C52 C53 115.8(5) . .
C51 C52 C53 119.0(5) . .
C54 C53 C52 122.1(6) . .
C58 C53 C52 118.5(5) . .
C58 C53 C54 119.3(6) . .
C53 C54 H54 120.2 . .
C55 C54 C53 119.6(6) . .
C55 C54 H54 120.2 . .
C54 C55 H55 119.6 . .
C54 C55 C56 120.7(6) . .
C56 C55 H55 119.6 . .
C55 C56 H56 120.0 . .
C57 C56 C55 120.1(6) . .
C57 C56 H56 120.0 . .
C56 C57 H57 120.1 . .
C56 C57 C58 119.8(6) . .
C58 C57 H57 120.1 . .
C53 C58 H58 119.8 . .
C57 C58 C53 120.4(6) . .
C57 C58 H58 119.8 . .
C60 C59 H59 119.5 . .
C60 C59 C64 121.0(5) . .
C64 C59 H59 119.5 . .
C59 C60 H60 119.7 . .
C61 C60 C59 120.6(5) . .
C61 C60 H60 119.7 . .
C60 C61 H61 120.5 . .
C60 C61 C62 119.0(5) . .
C62 C61 H61 120.5 . .
C61 C62 H62 119.6 . .
C61 C62 C63 120.9(5) . .
C63 C62 H62 119.6 . .
C62 C63 H63 119.7 . .
C62 C63 C64 120.5(5) . .
C64 C63 H63 119.7 . .
C59 C64 C65 118.4(4) . .
C63 C64 C59 118.0(5) . .
C63 C64 C65 123.6(5) . .
O10 C65 C64 116.6(4) . .
O10 C65 C66 123.0(5) . .
C66 C65 C64 120.4(4) . .
C65 C66 H66 118.2 . .
C67 C66 C65 123.6(4) . .
C67 C66 H66 118.2 . .
O11 C67 C66 125.8(4) . .
O11 C67 C68 116.0(4) . .
C66 C67 C68 118.1(4) . .
C69 C68 C67 121.6(5) . .
C69 C68 C73 118.8(5) . .
C73 C68 C67 119.7(5) . .
C68 C69 H69 119.9 . .
C70 C69 C68 120.2(5) . .
C70 C69 H69 119.9 . .
C69 C70 H70 119.9 . .
C69 C70 C71 120.2(6) . .
C71 C70 H70 119.9 . .
C70 C71 H71 120.2 . .
C72 C71 C70 119.6(5) . .
C72 C71 H71 120.2 . .
C71 C72 H72 119.7 . .
C71 C72 C73 120.7(6) . .
C73 C72 H72 119.7 . .
C68 C73 H73 119.8 . .
C72 C73 C68 120.5(6) . .
C72 C73 H73 119.8 . .
N7 C79 C80 176.8(11) . .
C79 C80 H80A 109.5 . .
C79 C80 H80B 109.5 . .
C79 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C74 N5 C76 120.4(6) . .
C74 N5 C75 121.5(5) . .
C75 N5 C76 118.1(5) . .
O12 C74 N5 121.1(6) . .
O12 C74 H74 119.4 . .
N5 C74 H74 119.4 . .
N5 C76 H76A 109.5 . .
N5 C76 H76B 109.5 . .
N5 C76 H76C 109.5 . .
H76A C76 H76B 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N5 C75 H75A 109.5 . .
N5 C75 H75B 109.5 . .
N5 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
H75D C75' H75E 109.5 . .
H75D C75' H75F 109.5 . .
H75E C75' H75F 109.5 . .
N5' C75' H75D 109.5 . .
N5' C75' H75E 109.5 . .
N5' C75' H75F 109.5 . .
C75' N5' C76' 118.3(7) . .
C74' N5' C75' 121.8(7) . .
C74' N5' C76' 119.9(7) . .
O12 C74' N5' 127.7(11) . .
O12 C74' H74' 116.2 . .
N5' C74' H74' 116.2 . .
N5' C76' H76D 109.5 . .
N5' C76' H76E 109.5 . .
N5' C76' H76F 109.5 . .
H76D C76' H76E 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 Ho1 3.8213(5) 3_756
Ho1 O1 2.343(3) .
Ho1 O1 2.366(3) 3_756
Ho1 O2 2.313(3) .
Ho1 O4 2.295(3) .
Ho1 O5 2.306(3) .
Ho1 O12 2.336(4) .
Ho1 N1 2.449(4) .
Ho1 N2 2.525(4) .
Ho2 O6 2.331(3) .
Ho2 O7 2.275(4) .
Ho2 O8 2.303(3) .
Ho2 O9 2.316(3) .
Ho2 O10 2.313(3) .
Ho2 O11 2.395(3) .
Ho2 N3 2.538(4) .
Ho2 N4 2.528(4) .
O1 Ho1 2.366(3) 3_756
O1 C2 1.345(6) .
O2 C11 1.258(6) .
O3 H3 0.8400 .
O3 N4 1.390(5) .
O4 C20 1.272(6) .
O5 C22 1.268(6) .
O6 C35 1.261(6) .
O7 C37 1.271(6) .
O8 C50 1.269(6) .
O9 C52 1.265(6) .
O10 C65 1.262(6) .
O11 C67 1.280(6) .
O12 C74 1.224(7) .
O12 C74' 1.201(9) .
N1 C1 1.363(6) .
N1 C9 1.328(6) .
N2 N3 1.393(5) .
N2 C10 1.280(6) .
N3 C11 1.343(6) .
N4 C12 1.277(6) .
C1 C2 1.432(7) .
C1 C6 1.419(7) .
C2 C3 1.381(6) .
C3 H3A 0.9500 .
C3 C4 1.416(7) .
C4 H4 0.9500 .
C4 C5 1.365(7) .
C5 H5 0.9500 .
C5 C6 1.417(7) .
C6 C7 1.412(7) .
C7 H7 0.9500 .
C7 C8 1.365(7) .
C8 H8 0.9500 .
C8 C9 1.410(7) .
C9 C10 1.472(6) .
C10 H10 0.9500 .
C11 C12 1.501(6) .
C12 C13 1.490(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.380(8) .
C14 C19 1.378(8) .
C15 H15 0.9500 .
C15 C16 1.367(10) .
C16 H16 0.9500 .
C16 C17 1.378(10) .
C17 H17 0.9500 .
C17 C18 1.392(8) .
C18 H18 0.9500 .
C18 C19 1.397(7) .
C19 C20 1.501(7) .
C20 C21 1.394(7) .
C21 H21 0.9500 .
C21 C22 1.409(7) .
C22 C23 1.493(7) .
C23 C24 1.404(8) .
C23 C28 1.376(8) .
C24 H24 0.9500 .
C24 C25 1.377(8) .
C25 H25 0.9500 .
C25 C26 1.358(10) .
C26 H26 0.9500 .
C26 C27 1.373(11) .
C27 H27 0.9500 .
C27 C28 1.395(9) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C29 C30 1.393(8) .
C29 C34 1.393(8) .
C30 H30 0.9500 .
C30 C31 1.375(9) .
C31 H31 0.9500 .
C31 C32 1.370(10) .
C32 H32 0.9500 .
C32 C33 1.391(9) .
C33 H33 0.9500 .
C33 C34 1.386(8) .
C34 C35 1.514(7) .
C35 C36 1.401(8) .
C36 H36 0.9500 .
C36 C37 1.407(7) .
C37 C38 1.501(7) .
C38 C39 1.386(8) .
C38 C43 1.390(7) .
C39 H39 0.9500 .
C39 C40 1.377(8) .
C40 H40 0.9500 .
C40 C41 1.382(8) .
C41 H41 0.9500 .
C41 C42 1.381(9) .
C42 H42 0.9500 .
C42 C43 1.387(8) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C44 C45 1.3900 .
C44 C49 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 H46 0.9500 .
C46 C47 1.3900 .
C47 H47 0.9500 .
C47 C48 1.3900 .
C48 H48 0.9500 .
C48 C49 1.3900 .
C49 C50 1.550(7) .
C50 C49' 1.476(14) .
C50 C51 1.393(8) .
C44' H44' 0.9500 .
C44' C45' 1.3900 .
C44' C49' 1.3900 .
C45' H45' 0.9500 .
C45' C46' 1.3900 .
C46' H46' 0.9500 .
C46' C47' 1.3900 .
C47' H47' 0.9500 .
C47' C48' 1.3900 .
C48' H48' 0.9500 .
C48' C49' 1.3900 .
C51 H51 0.9500 .
C51 C52 1.398(8) .
C52 C53 1.502(8) .
C53 C54 1.400(8) .
C53 C58 1.399(9) .
C54 H54 0.9500 .
C54 C55 1.385(9) .
C55 H55 0.9500 .
C55 C56 1.387(10) .
C56 H56 0.9500 .
C56 C57 1.384(9) .
C57 H57 0.9500 .
C57 C58 1.390(8) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C59 C60 1.382(8) .
C59 C64 1.396(7) .
C60 H60 0.9500 .
C60 C61 1.380(8) .
C61 H61 0.9500 .
C61 C62 1.381(8) .
C62 H62 0.9500 .
C62 C63 1.386(8) .
C63 H63 0.9500 .
C63 C64 1.392(7) .
C64 C65 1.504(7) .
C65 C66 1.417(7) .
C66 H66 0.9500 .
C66 C67 1.378(7) .
C67 C68 1.503(7) .
C68 C69 1.392(8) .
C68 C73 1.400(7) .
C69 H69 0.9500 .
C69 C70 1.387(7) .
C70 H70 0.9500 .
C70 C71 1.391(9) .
C71 H71 0.9500 .
C71 C72 1.374(9) .
C72 H72 0.9500 .
C72 C73 1.377(8) .
C73 H73 0.9500 .
N7 C79 1.132(10) .
C79 C80 1.405(12) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
N5 C74 1.402(7) .
N5 C76 1.461(7) .
N5 C75 1.454(7) .
C74 H74 0.9500 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C75' H75D 0.9800 .
C75' H75E 0.9800 .
C75' H75F 0.9800 .
C75' N5' 1.455(9) .
N5' C74' 1.418(9) .
N5' C76' 1.462(9) .
C74' H74' 0.9500 .
C76' H76D 0.9800 .
C76' H76E 0.9800 .
C76' H76F 0.9800 .
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
Ho1 O1 C2 C1 9.1(5) .
Ho1 O1 C2 C1 -143.1(3) 3_756
Ho1 O1 C2 C3 38.2(6) 3_756
Ho1 O1 C2 C3 -169.6(4) .
Ho1 O2 C11 N3 5.3(7) .
Ho1 O2 C11 C12 -174.5(3) .
Ho1 O4 C20 C19 149.2(3) .
Ho1 O4 C20 C21 -33.8(7) .
Ho1 O5 C22 C21 12.9(7) .
Ho1 O5 C22 C23 -167.6(3) .
Ho1 O12 C74 N5 160.1(4) .
Ho1 O12 C74' N5' -145.3(11) .
Ho1 N1 C1 C2 -8.4(5) .
Ho1 N1 C1 C6 169.8(3) .
Ho1 N1 C9 C8 -169.7(4) .
Ho1 N1 C9 C10 7.4(6) .
Ho1 N2 N3 Ho2 -178.92(18) .
Ho1 N2 N3 C11 -2.2(5) .
Ho1 N2 C10 C9 -0.6(6) .
Ho2 O6 C35 C34 149.0(3) .
Ho2 O6 C35 C36 -27.2(8) .
Ho2 O7 C37 C36 18.7(8) .
Ho2 O7 C37 C38 -158.0(3) .
Ho2 O8 C50 C49 165.4(4) .
Ho2 O8 C50 C49' 145.0(9) .
Ho2 O8 C50 C51 -18.0(9) .
Ho2 O9 C52 C51 9.5(10) .
Ho2 O9 C52 C53 -169.4(4) .
Ho2 O10 C65 C64 -155.2(4) .
Ho2 O10 C65 C66 25.2(8) .
Ho2 O11 C67 C66 -3.9(8) .
Ho2 O11 C67 C68 175.3(3) .
Ho2 N3 C11 O2 175.4(4) .
Ho2 N3 C11 C12 -4.8(6) .
Ho2 N4 C12 C11 5.1(6) .
Ho2 N4 C12 C13 -175.4(4) .
O1 C2 C3 C4 178.9(4) .
O2 C11 C12 N4 179.7(4) .
O2 C11 C12 C13 0.2(7) .
O3 N4 C12 C11 -178.0(4) .
O3 N4 C12 C13 1.5(7) .
O4 C20 C21 C22 1.5(8) .
O5 C22 C23 C24 -162.9(5) .
O5 C22 C23 C28 15.8(7) .
O6 C35 C36 C37 0.3(9) .
O7 C37 C38 C39 17.1(7) .
O7 C37 C38 C43 -162.7(5) .
O8 C50 C49' C44' 40.3(12) .
O8 C50 C49' C48' -146.8(12) .
O8 C50 C51 C52 4.5(11) .
O9 C52 C53 C54 -146.8(6) .
O9 C52 C53 C58 32.3(8) .
O10 C65 C66 C67 -6.3(9) .
O11 C67 C68 C69 -46.2(7) .
O11 C67 C68 C73 133.6(5) .
N1 C1 C2 O1 0.0(6) .
N1 C1 C2 C3 178.8(4) .
N1 C1 C6 C5 -179.0(4) .
N1 C1 C6 C7 -0.5(7) .
N1 C9 C10 N2 -4.2(7) .
N2 N3 C11 O2 -1.7(7) .
N2 N3 C11 C12 178.1(4) .
N3 N2 C10 C9 -178.1(4) .
N3 C11 C12 N4 0.0(6) .
N3 C11 C12 C13 -179.5(5) .
C1 N1 C9 C8 -2.8(7) .
C1 N1 C9 C10 174.3(4) .
C1 C2 C3 C4 0.2(7) .
C1 C6 C7 C8 -0.5(7) .
C2 C1 C6 C5 -0.9(7) .
C2 C1 C6 C7 177.6(4) .
C2 C3 C4 C5 -0.7(8) .
C3 C4 C5 C6 0.3(8) .
C4 C5 C6 C1 0.5(7) .
C4 C5 C6 C7 -177.9(5) .
C5 C6 C7 C8 177.9(5) .
C6 C1 C2 O1 -178.2(4) .
C6 C1 C2 C3 0.6(7) .
C6 C7 C8 C9 0.0(8) .
C7 C8 C9 N1 1.7(8) .
C7 C8 C9 C10 -175.1(5) .
C8 C9 C10 N2 172.8(5) .
C9 N1 C1 C2 -176.0(4) .
C9 N1 C1 C6 2.2(7) .
C10 N2 N3 Ho2 -1.4(6) .
C10 N2 N3 C11 175.3(4) .
C14 C15 C16 C17 1.7(13) .
C14 C19 C20 O4 24.8(7) .
C14 C19 C20 C21 -152.3(5) .
C15 C14 C19 C18 -4.1(10) .
C15 C14 C19 C20 175.6(6) .
C15 C16 C17 C18 -3.5(11) .
C16 C17 C18 C19 1.5(9) .
C17 C18 C19 C14 2.3(8) .
C17 C18 C19 C20 -177.4(5) .
C18 C19 C20 O4 -155.5(5) .
C18 C19 C20 C21 27.4(7) .
C19 C14 C15 C16 2.1(13) .
C19 C20 C21 C22 178.3(4) .
C20 C21 C22 O5 9.1(8) .
C20 C21 C22 C23 -170.4(5) .
C21 C22 C23 C24 16.6(8) .
C21 C22 C23 C28 -164.7(5) .
C22 C23 C24 C25 177.3(6) .
C22 C23 C28 C27 -177.5(7) .
C23 C24 C25 C26 0.3(11) .
C24 C23 C28 C27 1.2(10) .
C24 C25 C26 C27 0.9(13) .
C25 C26 C27 C28 -1.1(14) .
C26 C27 C28 C23 0.0(13) .
C28 C23 C24 C25 -1.4(9) .
C29 C30 C31 C32 -0.6(9) .
C29 C34 C35 O6 -23.8(7) .
C29 C34 C35 C36 152.6(5) .
C30 C29 C34 C33 2.6(8) .
C30 C29 C34 C35 -173.0(5) .
C30 C31 C32 C33 1.9(10) .
C31 C32 C33 C34 -0.9(10) .
C32 C33 C34 C29 -1.3(9) .
C32 C33 C34 C35 174.0(6) .
C33 C34 C35 O6 160.8(5) .
C33 C34 C35 C36 -22.8(8) .
C34 C29 C30 C31 -1.7(8) .
C34 C35 C36 C37 -175.8(5) .
C35 C36 C37 O7 4.7(9) .
C35 C36 C37 C38 -178.7(5) .
C36 C37 C38 C39 -159.8(5) .
C36 C37 C38 C43 20.4(8) .
C37 C38 C39 C40 179.9(5) .
C37 C38 C43 C42 179.5(6) .
C38 C39 C40 C41 1.1(9) .
C39 C38 C43 C42 -0.3(9) .
C39 C40 C41 C42 -1.2(10) .
C40 C41 C42 C43 0.7(10) .
C41 C42 C43 C38 0.1(10) .
C43 C38 C39 C40 -0.3(9) .
C44 C45 C46 C47 0.0 .
C44 C49 C50 O8 -5.1(7) .
C44 C49 C50 C51 178.2(6) .
C45 C44 C49 C48 0.0 .
C45 C44 C49 C50 -171.8(6) .
C45 C46 C47 C48 0.0 .
C46 C47 C48 C49 0.0 .
C47 C48 C49 C44 0.0 .
C47 C48 C49 C50 171.4(7) .
C48 C49 C50 O8 -176.7(5) .
C48 C49 C50 C51 6.6(9) .
C49 C44 C45 C46 0.0 .
C49 C50 C51 C52 -179.1(6) .
C50 C51 C52 O9 -0.7(11) .
C50 C51 C52 C53 178.1(6) .
C44' C45' C46' C47' 0.0 .
C45' C44' C49' C50 173.4(15) .
C45' C44' C49' C48' 0.0 .
C45' C46' C47' C48' 0.0 .
C46' C47' C48' C49' 0.0 .
C47' C48' C49' C50 -172.4(16) .
C47' C48' C49' C44' 0.0 .
C49' C50 C51 C52 -158.6(10) .
C49' C44' C45' C46' 0.0 .
C51 C50 C49' C44' -155.6(9) .
C51 C50 C49' C48' 17.3(17) .
C51 C52 C53 C54 34.3(9) .
C51 C52 C53 C58 -146.6(6) .
C52 C53 C54 C55 177.8(6) .
C52 C53 C58 C57 -179.4(6) .
C53 C54 C55 C56 2.7(10) .
C54 C53 C58 C57 -0.2(9) .
C54 C55 C56 C57 -2.5(11) .
C55 C56 C57 C58 1.0(10) .
C56 C57 C58 C53 0.4(10) .
C58 C53 C54 C55 -1.3(9) .
C59 C60 C61 C62 2.2(10) .
C59 C64 C65 O10 -0.2(7) .
C59 C64 C65 C66 179.4(5) .
C60 C59 C64 C63 -1.4(9) .
C60 C59 C64 C65 176.5(5) .
C60 C61 C62 C63 -1.3(10) .
C61 C62 C63 C64 -0.9(11) .
C62 C63 C64 C59 2.3(9) .
C62 C63 C64 C65 -175.5(6) .
C63 C64 C65 O10 177.6(5) .
C63 C64 C65 C66 -2.8(8) .
C64 C59 C60 C61 -0.8(9) .
C64 C65 C66 C67 174.0(5) .
C65 C66 C67 O11 -3.0(9) .
C65 C66 C67 C68 177.8(5) .
C66 C67 C68 C69 133.1(5) .
C66 C67 C68 C73 -47.1(7) .
C67 C68 C69 C70 -177.9(5) .
C67 C68 C73 C72 178.8(5) .
C68 C69 C70 C71 -1.1(8) .
C69 C68 C73 C72 -1.4(8) .
C69 C70 C71 C72 -1.0(9) .
C70 C71 C72 C73 1.9(9) .
C71 C72 C73 C68 -0.7(9) .
C73 C68 C69 C70 2.3(8) .
C76 N5 C74 O12 177.3(8) .
C75 N5 C74 O12 -2.7(8) .
C75' N5' C74' O12 11(2) .
C76' N5' C74' O12 -169(2) .
